USER MOD reduce.3.24.130724 H: found=0, std=0, add=876, rem=0, adj=30 USER MOD reduce.3.24.130724 removed 864 hydrogens (32 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 18 HIS HE2 : A 18 HIS NE2 : A 500 HECFE :(H bumps) USER MOD NoAdj-H: A 500 HEC HAC : A 500 HEC CAC : A 17 CYS SG :(H bumps) USER MOD NoAdj-H: A 500 HEC HAB : A 500 HEC CAB : A 14 CYS SG :(H bumps) USER MOD NoAdj-H: A 500 HEC H2D : A 500 HEC O2D : A 500 HEC CGD :(short bond) USER MOD Set 1.1: A 67 TYR OH : rot -150:sc= -2.95! USER MOD Set 1.2: A 80 MET CE :methyl -173:sc= -0.951 (180deg=-0.901) USER MOD Set 2.1: A 70 ASN : amide:sc= -1.77 K(o=-2,f=-2.7!) USER MOD Set 2.2: A 73 LYS NZ :NH3+ -165:sc= -0.193 (180deg=0) USER MOD Set 3.1: A 55 LYS NZ :NH3+ -153:sc= -0.573! (180deg=-1.63!) USER MOD Set 3.2: A 74 TYR OH : rot 150:sc= 0 USER MOD Set 4.1: A 19 THR OG1 : rot 180:sc= 0 USER MOD Set 4.2: A 31 ASN : amide:sc= -2.42! C(o=-2.4!,f=-5.1!) USER MOD Set 5.1: A 7 LYS NZ :NH3+ -117:sc= -1.36 (180deg=-2.69!) USER MOD Set 5.2: A 97 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 MET CE :methyl 156:sc= -0.679 (180deg=-1.69!) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= -0.262 X(o=-0.26,f=-0.39) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ -161:sc= -0.163 (180deg=-0.761) USER MOD Single : A 26 HIS :FLIP no HD1:sc= -4.51! C(o=-5.2!,f=-4.5!) USER MOD Single : A 27 LYS NZ :NH3+ 165:sc= 0 (180deg=-0.112) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 HIS :FLIP no HD1:sc= -1.85! F(o=-2.8,f=-1.9!) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 THR OG1 : rot 127:sc= 0.369 USER MOD Single : A 42 GLN :FLIP amide:sc= -0.668 F(o=-2.3,f=-0.67) USER MOD Single : A 46 TYR OH : rot 15:sc= -0.614 USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 48 TYR OH : rot 30:sc= 0 USER MOD Single : A 49 THR OG1 : rot 169:sc= -0.594 USER MOD Single : A 52 ASN : amide:sc= -7.49! C(o=-7.5!,f=-12!) USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 ASN : amide:sc= -0.0127 X(o=-0.013,f=-0.13) USER MOD Single : A 63 THR OG1 : rot -135:sc= -1.85! USER MOD Single : A 65 MET CE :methyl -163:sc= -8.86! (180deg=-9.56!) USER MOD Single : A 72 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 78 THR OG1 : rot 159:sc= -2.1! USER MOD Single : A 79 LYS NZ :NH3+ -164:sc= -0.0759 (180deg=-0.577) USER MOD Single : A 86 LYS NZ :NH3+ 158:sc= -0.0692 (180deg=-0.623) USER MOD Single : A 87 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 88 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 99 LYS NZ :NH3+ 152:sc= -0.497 (180deg=-1.7) USER MOD Single : A 100 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0178) USER MOD Single : A 102 THR OG1 : rot 6:sc= -0.883! USER MOD Single : A 103 ASN : amide:sc= -0.345 X(o=-0.35,f=-0.036) USER MOD Single : A 500 HEC O2A : rot -1:sc= -3.89! USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.117 1.643 -0.197 1.00 73.12 N ATOM 2 CA GLY A 1 1.849 1.493 -1.444 1.00 23.12 C ATOM 3 C GLY A 1 2.163 0.022 -1.722 1.00 15.10 C ATOM 4 O GLY A 1 3.319 -0.394 -1.654 1.00 23.01 O ATOM 0 H1 GLY A 1 0.916 2.650 -0.031 1.00 73.12 H new ATOM 0 H2 GLY A 1 0.222 1.116 -0.254 1.00 73.12 H new ATOM 0 H3 GLY A 1 1.688 1.270 0.588 1.00 73.12 H new ATOM 0 HA2 GLY A 1 1.263 1.905 -2.266 1.00 23.12 H new ATOM 0 HA3 GLY A 1 2.776 2.064 -1.396 1.00 23.12 H new ATOM 8 N ASP A 2 1.114 -0.727 -2.029 1.00 31.34 N ATOM 9 CA ASP A 2 1.264 -2.143 -2.317 1.00 62.51 C ATOM 10 C ASP A 2 1.805 -2.315 -3.738 1.00 14.32 C ATOM 11 O ASP A 2 1.648 -1.430 -4.578 1.00 25.10 O ATOM 12 CB ASP A 2 -0.081 -2.868 -2.233 1.00 74.02 C ATOM 13 CG ASP A 2 0.011 -4.384 -2.049 1.00 73.22 C ATOM 14 OD1 ASP A 2 0.225 -5.133 -3.013 1.00 54.32 O ATOM 15 OD2 ASP A 2 -0.148 -4.795 -0.836 1.00 63.02 O1- ATOM 0 H ASP A 2 0.157 -0.380 -2.085 1.00 31.34 H new ATOM 0 HA ASP A 2 1.948 -2.566 -1.582 1.00 62.51 H new ATOM 0 HB2 ASP A 2 -0.650 -2.450 -1.403 1.00 74.02 H new ATOM 0 HB3 ASP A 2 -0.645 -2.661 -3.142 1.00 74.02 H new ATOM 21 N VAL A 3 2.432 -3.461 -3.964 1.00 32.11 N ATOM 22 CA VAL A 3 2.997 -3.760 -5.268 1.00 21.23 C ATOM 23 C VAL A 3 2.170 -4.860 -5.937 1.00 32.03 C ATOM 24 O VAL A 3 1.883 -4.786 -7.131 1.00 72.34 O ATOM 25 CB VAL A 3 4.476 -4.127 -5.126 1.00 43.02 C ATOM 26 CG1 VAL A 3 4.723 -4.923 -3.842 1.00 11.15 C ATOM 27 CG2 VAL A 3 4.970 -4.896 -6.352 1.00 25.11 C ATOM 0 H VAL A 3 2.561 -4.193 -3.265 1.00 32.11 H new ATOM 0 HA VAL A 3 2.954 -2.883 -5.913 1.00 21.23 H new ATOM 0 HB VAL A 3 5.046 -3.200 -5.060 1.00 43.02 H new ATOM 0 HG11 VAL A 3 5.782 -5.171 -3.766 1.00 11.15 H new ATOM 0 HG12 VAL A 3 4.427 -4.324 -2.980 1.00 11.15 H new ATOM 0 HG13 VAL A 3 4.136 -5.841 -3.865 1.00 11.15 H new ATOM 0 HG21 VAL A 3 6.024 -5.145 -6.225 1.00 25.11 H new ATOM 0 HG22 VAL A 3 4.392 -5.813 -6.464 1.00 25.11 H new ATOM 0 HG23 VAL A 3 4.847 -4.279 -7.242 1.00 25.11 H new ATOM 37 N GLU A 4 1.812 -5.855 -5.139 1.00 73.22 N ATOM 38 CA GLU A 4 1.023 -6.968 -5.639 1.00 63.21 C ATOM 39 C GLU A 4 -0.242 -6.456 -6.330 1.00 2.11 C ATOM 40 O GLU A 4 -0.492 -6.772 -7.492 1.00 24.52 O ATOM 41 CB GLU A 4 0.677 -7.944 -4.513 1.00 11.11 C ATOM 42 CG GLU A 4 0.534 -9.371 -5.048 1.00 4.20 C ATOM 43 CD GLU A 4 0.214 -10.350 -3.918 1.00 44.00 C ATOM 44 OE1 GLU A 4 1.124 -11.009 -3.392 1.00 12.45 O ATOM 45 OE2 GLU A 4 -1.031 -10.415 -3.588 1.00 23.24 O1- ATOM 0 H GLU A 4 2.054 -5.914 -4.150 1.00 73.22 H new ATOM 0 HA GLU A 4 1.619 -7.509 -6.374 1.00 63.21 H new ATOM 0 HB2 GLU A 4 1.454 -7.914 -3.750 1.00 11.11 H new ATOM 0 HB3 GLU A 4 -0.252 -7.637 -4.034 1.00 11.11 H new ATOM 0 HG2 GLU A 4 -0.256 -9.405 -5.798 1.00 4.20 H new ATOM 0 HG3 GLU A 4 1.457 -9.672 -5.544 1.00 4.20 H new ATOM 53 N LYS A 5 -1.007 -5.672 -5.584 1.00 75.34 N ATOM 54 CA LYS A 5 -2.242 -5.112 -6.110 1.00 44.05 C ATOM 55 C LYS A 5 -1.918 -4.195 -7.290 1.00 71.23 C ATOM 56 O LYS A 5 -2.336 -4.457 -8.417 1.00 12.12 O ATOM 57 CB LYS A 5 -3.035 -4.426 -4.997 1.00 52.33 C ATOM 58 CG LYS A 5 -3.117 -5.314 -3.754 1.00 25.44 C ATOM 59 CD LYS A 5 -3.390 -6.770 -4.137 1.00 53.34 C ATOM 60 CE LYS A 5 -4.716 -6.901 -4.889 1.00 54.44 C ATOM 61 NZ LYS A 5 -4.853 -8.257 -5.466 1.00 55.34 N1+ ATOM 0 H LYS A 5 -0.796 -5.411 -4.621 1.00 75.34 H new ATOM 0 HA LYS A 5 -2.889 -5.903 -6.489 1.00 44.05 H new ATOM 0 HB2 LYS A 5 -2.562 -3.478 -4.740 1.00 52.33 H new ATOM 0 HB3 LYS A 5 -4.040 -4.196 -5.351 1.00 52.33 H new ATOM 0 HG2 LYS A 5 -2.183 -5.250 -3.195 1.00 25.44 H new ATOM 0 HG3 LYS A 5 -3.908 -4.953 -3.096 1.00 25.44 H new ATOM 0 HD2 LYS A 5 -2.577 -7.145 -4.759 1.00 53.34 H new ATOM 0 HD3 LYS A 5 -3.415 -7.387 -3.239 1.00 53.34 H new ATOM 0 HE2 LYS A 5 -5.546 -6.702 -4.211 1.00 54.44 H new ATOM 0 HE3 LYS A 5 -4.766 -6.155 -5.682 1.00 54.44 H new ATOM 0 HZ1 LYS A 5 -5.758 -8.329 -5.973 1.00 55.34 H new ATOM 0 HZ2 LYS A 5 -4.071 -8.433 -6.128 1.00 55.34 H new ATOM 0 HZ3 LYS A 5 -4.827 -8.963 -4.703 1.00 55.34 H new ATOM 74 N GLY A 6 -1.176 -3.138 -6.991 1.00 50.24 N ATOM 75 CA GLY A 6 -0.791 -2.180 -8.014 1.00 73.13 C ATOM 76 C GLY A 6 -0.236 -2.891 -9.250 1.00 54.42 C ATOM 77 O GLY A 6 -0.271 -2.345 -10.352 1.00 0.33 O ATOM 0 H GLY A 6 -0.831 -2.924 -6.055 1.00 50.24 H new ATOM 0 HA2 GLY A 6 -1.654 -1.576 -8.294 1.00 73.13 H new ATOM 0 HA3 GLY A 6 -0.040 -1.498 -7.615 1.00 73.13 H new ATOM 81 N LYS A 7 0.262 -4.098 -9.026 1.00 72.11 N ATOM 82 CA LYS A 7 0.823 -4.889 -10.108 1.00 33.13 C ATOM 83 C LYS A 7 -0.314 -5.514 -10.920 1.00 72.23 C ATOM 84 O LYS A 7 -0.353 -5.382 -12.143 1.00 11.22 O ATOM 85 CB LYS A 7 1.822 -5.910 -9.562 1.00 21.32 C ATOM 86 CG LYS A 7 2.129 -6.988 -10.605 1.00 61.52 C ATOM 87 CD LYS A 7 3.541 -7.547 -10.416 1.00 32.11 C ATOM 88 CE LYS A 7 3.929 -8.460 -11.581 1.00 14.32 C ATOM 89 NZ LYS A 7 3.943 -7.700 -12.852 1.00 44.20 N1+ ATOM 0 H LYS A 7 0.289 -4.548 -8.111 1.00 72.11 H new ATOM 0 HA LYS A 7 1.390 -4.255 -10.789 1.00 33.13 H new ATOM 0 HB2 LYS A 7 2.744 -5.404 -9.274 1.00 21.32 H new ATOM 0 HB3 LYS A 7 1.418 -6.374 -8.662 1.00 21.32 H new ATOM 0 HG2 LYS A 7 1.401 -7.795 -10.525 1.00 61.52 H new ATOM 0 HG3 LYS A 7 2.031 -6.569 -11.606 1.00 61.52 H new ATOM 0 HD2 LYS A 7 4.254 -6.726 -10.339 1.00 32.11 H new ATOM 0 HD3 LYS A 7 3.594 -8.103 -9.480 1.00 32.11 H new ATOM 0 HE2 LYS A 7 4.912 -8.894 -11.399 1.00 14.32 H new ATOM 0 HE3 LYS A 7 3.223 -9.288 -11.653 1.00 14.32 H new ATOM 0 HZ1 LYS A 7 3.223 -8.087 -13.496 1.00 44.20 H new ATOM 0 HZ2 LYS A 7 3.734 -6.699 -12.660 1.00 44.20 H new ATOM 0 HZ3 LYS A 7 4.881 -7.780 -13.294 1.00 44.20 H new ATOM 102 N LYS A 8 -1.210 -6.179 -10.207 1.00 14.31 N ATOM 103 CA LYS A 8 -2.345 -6.824 -10.847 1.00 71.23 C ATOM 104 C LYS A 8 -3.132 -5.785 -11.649 1.00 33.24 C ATOM 105 O LYS A 8 -3.685 -6.099 -12.702 1.00 33.30 O ATOM 106 CB LYS A 8 -3.189 -7.571 -9.812 1.00 4.10 C ATOM 107 CG LYS A 8 -4.275 -8.410 -10.491 1.00 33.13 C ATOM 108 CD LYS A 8 -3.743 -9.796 -10.863 1.00 22.11 C ATOM 109 CE LYS A 8 -3.538 -10.656 -9.614 1.00 14.34 C ATOM 110 NZ LYS A 8 -3.667 -12.093 -9.949 1.00 11.43 N1+ ATOM 0 H LYS A 8 -1.174 -6.286 -9.193 1.00 14.31 H new ATOM 0 HA LYS A 8 -2.005 -7.581 -11.554 1.00 71.23 H new ATOM 0 HB2 LYS A 8 -2.548 -8.217 -9.212 1.00 4.10 H new ATOM 0 HB3 LYS A 8 -3.650 -6.857 -9.130 1.00 4.10 H new ATOM 0 HG2 LYS A 8 -5.131 -8.512 -9.824 1.00 33.13 H new ATOM 0 HG3 LYS A 8 -4.628 -7.899 -11.387 1.00 33.13 H new ATOM 0 HD2 LYS A 8 -4.442 -10.289 -11.538 1.00 22.11 H new ATOM 0 HD3 LYS A 8 -2.799 -9.696 -11.399 1.00 22.11 H new ATOM 0 HE2 LYS A 8 -2.553 -10.462 -9.189 1.00 14.34 H new ATOM 0 HE3 LYS A 8 -4.272 -10.386 -8.854 1.00 14.34 H new ATOM 0 HZ1 LYS A 8 -3.525 -12.664 -9.091 1.00 11.43 H new ATOM 0 HZ2 LYS A 8 -4.616 -12.276 -10.334 1.00 11.43 H new ATOM 0 HZ3 LYS A 8 -2.951 -12.350 -10.658 1.00 11.43 H new ATOM 123 N ILE A 9 -3.157 -4.571 -11.119 1.00 15.44 N ATOM 124 CA ILE A 9 -3.867 -3.484 -11.773 1.00 60.11 C ATOM 125 C ILE A 9 -3.198 -3.179 -13.114 1.00 15.22 C ATOM 126 O ILE A 9 -3.690 -3.587 -14.165 1.00 74.43 O ATOM 127 CB ILE A 9 -3.965 -2.273 -10.843 1.00 1.54 C ATOM 128 CG1 ILE A 9 -4.553 -2.669 -9.488 1.00 64.24 C ATOM 129 CG2 ILE A 9 -4.753 -1.140 -11.502 1.00 30.43 C ATOM 130 CD1 ILE A 9 -4.054 -1.738 -8.381 1.00 25.42 C ATOM 0 H ILE A 9 -2.698 -4.316 -10.245 1.00 15.44 H new ATOM 0 HA ILE A 9 -4.895 -3.774 -11.989 1.00 60.11 H new ATOM 0 HB ILE A 9 -2.958 -1.900 -10.659 1.00 1.54 H new ATOM 0 HG12 ILE A 9 -5.641 -2.633 -9.535 1.00 64.24 H new ATOM 0 HG13 ILE A 9 -4.278 -3.698 -9.255 1.00 64.24 H new ATOM 0 HG21 ILE A 9 -4.808 -0.291 -10.821 1.00 30.43 H new ATOM 0 HG22 ILE A 9 -4.253 -0.836 -12.421 1.00 30.43 H new ATOM 0 HG23 ILE A 9 -5.761 -1.485 -11.735 1.00 30.43 H new ATOM 0 HD11 ILE A 9 -4.487 -2.041 -7.428 1.00 25.42 H new ATOM 0 HD12 ILE A 9 -2.967 -1.795 -8.320 1.00 25.42 H new ATOM 0 HD13 ILE A 9 -4.352 -0.714 -8.605 1.00 25.42 H new ATOM 142 N PHE A 10 -2.086 -2.461 -13.035 1.00 13.32 N ATOM 143 CA PHE A 10 -1.345 -2.095 -14.230 1.00 72.43 C ATOM 144 C PHE A 10 -1.274 -3.267 -15.211 1.00 75.11 C ATOM 145 O PHE A 10 -1.503 -3.093 -16.407 1.00 2.34 O ATOM 146 CB PHE A 10 0.073 -1.733 -13.783 1.00 70.22 C ATOM 147 CG PHE A 10 0.715 -0.611 -14.600 1.00 44.23 C ATOM 148 CD1 PHE A 10 1.376 -0.901 -15.752 1.00 11.20 C ATOM 149 CD2 PHE A 10 0.627 0.677 -14.174 1.00 42.21 C ATOM 150 CE1 PHE A 10 1.972 0.141 -16.510 1.00 43.23 C ATOM 151 CE2 PHE A 10 1.223 1.719 -14.932 1.00 53.34 C ATOM 152 CZ PHE A 10 1.883 1.429 -16.084 1.00 42.41 C ATOM 0 H PHE A 10 -1.681 -2.123 -12.162 1.00 13.32 H new ATOM 0 HA PHE A 10 -1.838 -1.263 -14.734 1.00 72.43 H new ATOM 0 HB2 PHE A 10 0.048 -1.436 -12.734 1.00 70.22 H new ATOM 0 HB3 PHE A 10 0.701 -2.621 -13.848 1.00 70.22 H new ATOM 0 HD1 PHE A 10 1.448 -1.924 -16.091 1.00 11.20 H new ATOM 0 HD2 PHE A 10 0.103 0.908 -13.258 1.00 42.21 H new ATOM 0 HE1 PHE A 10 2.496 -0.090 -17.426 1.00 43.23 H new ATOM 0 HE2 PHE A 10 1.152 2.742 -14.593 1.00 53.34 H new ATOM 0 HZ PHE A 10 2.337 2.221 -16.661 1.00 42.41 H new ATOM 162 N ILE A 11 -0.957 -4.433 -14.670 1.00 62.12 N ATOM 163 CA ILE A 11 -0.853 -5.633 -15.483 1.00 45.21 C ATOM 164 C ILE A 11 -2.008 -5.665 -16.486 1.00 24.11 C ATOM 165 O ILE A 11 -1.797 -5.907 -17.673 1.00 4.32 O ATOM 166 CB ILE A 11 -0.774 -6.877 -14.595 1.00 64.23 C ATOM 167 CG1 ILE A 11 0.641 -7.068 -14.044 1.00 24.22 C ATOM 168 CG2 ILE A 11 -1.272 -8.116 -15.343 1.00 33.21 C ATOM 169 CD1 ILE A 11 0.647 -8.070 -12.888 1.00 43.25 C ATOM 0 H ILE A 11 -0.768 -4.573 -13.677 1.00 62.12 H new ATOM 0 HA ILE A 11 0.071 -5.623 -16.061 1.00 45.21 H new ATOM 0 HB ILE A 11 -1.434 -6.731 -13.740 1.00 64.23 H new ATOM 0 HG12 ILE A 11 1.300 -7.419 -14.838 1.00 24.22 H new ATOM 0 HG13 ILE A 11 1.035 -6.111 -13.703 1.00 24.22 H new ATOM 0 HG21 ILE A 11 -1.206 -8.986 -14.690 1.00 33.21 H new ATOM 0 HG22 ILE A 11 -2.309 -7.967 -15.644 1.00 33.21 H new ATOM 0 HG23 ILE A 11 -0.657 -8.278 -16.228 1.00 33.21 H new ATOM 0 HD11 ILE A 11 1.664 -8.188 -12.514 1.00 43.25 H new ATOM 0 HD12 ILE A 11 0.006 -7.704 -12.086 1.00 43.25 H new ATOM 0 HD13 ILE A 11 0.275 -9.033 -13.239 1.00 43.25 H new ATOM 181 N MET A 12 -3.204 -5.417 -15.972 1.00 20.04 N ATOM 182 CA MET A 12 -4.392 -5.416 -16.807 1.00 73.11 C ATOM 183 C MET A 12 -5.232 -4.161 -16.561 1.00 2.53 C ATOM 184 O MET A 12 -6.457 -4.238 -16.467 1.00 61.15 O ATOM 185 CB MET A 12 -5.231 -6.659 -16.506 1.00 10.44 C ATOM 186 CG MET A 12 -6.184 -6.970 -17.661 1.00 20.33 C ATOM 187 SD MET A 12 -7.512 -8.018 -17.091 1.00 23.32 S ATOM 188 CE MET A 12 -8.295 -6.918 -15.924 1.00 74.43 C ATOM 0 H MET A 12 -3.375 -5.215 -14.987 1.00 20.04 H new ATOM 0 HA MET A 12 -4.079 -5.424 -17.851 1.00 73.11 H new ATOM 0 HB2 MET A 12 -4.575 -7.512 -16.332 1.00 10.44 H new ATOM 0 HB3 MET A 12 -5.802 -6.504 -15.591 1.00 10.44 H new ATOM 0 HG2 MET A 12 -6.590 -6.044 -18.068 1.00 20.33 H new ATOM 0 HG3 MET A 12 -5.642 -7.462 -18.468 1.00 20.33 H new ATOM 0 HE1 MET A 12 -9.338 -7.208 -15.794 1.00 74.43 H new ATOM 0 HE2 MET A 12 -7.779 -6.977 -14.966 1.00 74.43 H new ATOM 0 HE3 MET A 12 -8.247 -5.896 -16.299 1.00 74.43 H new ATOM 198 N LYS A 13 -4.542 -3.034 -16.464 1.00 3.23 N ATOM 199 CA LYS A 13 -5.209 -1.765 -16.232 1.00 42.12 C ATOM 200 C LYS A 13 -4.654 -0.717 -17.197 1.00 34.24 C ATOM 201 O LYS A 13 -5.402 -0.121 -17.972 1.00 23.10 O ATOM 202 CB LYS A 13 -5.100 -1.364 -14.760 1.00 13.54 C ATOM 203 CG LYS A 13 -5.714 0.017 -14.520 1.00 61.54 C ATOM 204 CD LYS A 13 -7.059 0.151 -15.237 1.00 54.44 C ATOM 205 CE LYS A 13 -8.079 -0.843 -14.679 1.00 54.34 C ATOM 206 NZ LYS A 13 -9.334 -0.147 -14.314 1.00 20.13 N1+ ATOM 0 H LYS A 13 -3.527 -2.974 -16.542 1.00 3.23 H new ATOM 0 HA LYS A 13 -6.276 -1.853 -16.437 1.00 42.12 H new ATOM 0 HB2 LYS A 13 -5.606 -2.104 -14.140 1.00 13.54 H new ATOM 0 HB3 LYS A 13 -4.053 -1.358 -14.458 1.00 13.54 H new ATOM 0 HG2 LYS A 13 -5.850 0.177 -13.451 1.00 61.54 H new ATOM 0 HG3 LYS A 13 -5.031 0.789 -14.874 1.00 61.54 H new ATOM 0 HD2 LYS A 13 -7.436 1.167 -15.123 1.00 54.44 H new ATOM 0 HD3 LYS A 13 -6.925 -0.021 -16.305 1.00 54.44 H new ATOM 0 HE2 LYS A 13 -8.286 -1.615 -15.420 1.00 54.34 H new ATOM 0 HE3 LYS A 13 -7.666 -1.344 -13.804 1.00 54.34 H new ATOM 0 HZ1 LYS A 13 -10.016 -0.836 -13.937 1.00 20.13 H new ATOM 0 HZ2 LYS A 13 -9.134 0.573 -13.591 1.00 20.13 H new ATOM 0 HZ3 LYS A 13 -9.735 0.311 -15.157 1.00 20.13 H new ATOM 219 N CYS A 14 -3.345 -0.522 -17.121 1.00 0.42 N ATOM 220 CA CYS A 14 -2.680 0.444 -17.978 1.00 73.31 C ATOM 221 C CYS A 14 -1.873 -0.322 -19.028 1.00 61.22 C ATOM 222 O CYS A 14 -1.859 0.053 -20.200 1.00 3.21 O ATOM 223 CB CYS A 14 -1.804 1.406 -17.174 1.00 23.12 C ATOM 224 SG CYS A 14 -2.398 1.747 -15.476 1.00 24.50 S ATOM 0 H CYS A 14 -2.727 -1.018 -16.478 1.00 0.42 H new ATOM 0 HA CYS A 14 -3.424 1.066 -18.475 1.00 73.31 H new ATOM 0 HB2 CYS A 14 -0.796 0.995 -17.116 1.00 23.12 H new ATOM 0 HB3 CYS A 14 -1.733 2.349 -17.715 1.00 23.12 H new ATOM 229 N SER A 15 -1.219 -1.379 -18.569 1.00 53.01 N ATOM 230 CA SER A 15 -0.411 -2.201 -19.455 1.00 44.23 C ATOM 231 C SER A 15 -1.121 -2.379 -20.797 1.00 0.15 C ATOM 232 O SER A 15 -0.474 -2.541 -21.830 1.00 13.43 O ATOM 233 CB SER A 15 -0.114 -3.563 -18.825 1.00 10.33 C ATOM 234 OG SER A 15 0.433 -4.480 -19.768 1.00 53.25 O ATOM 0 H SER A 15 -1.232 -1.685 -17.596 1.00 53.01 H new ATOM 0 HA SER A 15 0.539 -1.693 -19.620 1.00 44.23 H new ATOM 0 HB2 SER A 15 0.584 -3.435 -17.997 1.00 10.33 H new ATOM 0 HB3 SER A 15 -1.032 -3.977 -18.407 1.00 10.33 H new ATOM 0 HG SER A 15 0.610 -5.337 -19.326 1.00 53.25 H new ATOM 240 N GLN A 16 -2.444 -2.345 -20.739 1.00 52.31 N ATOM 241 CA GLN A 16 -3.250 -2.501 -21.938 1.00 24.53 C ATOM 242 C GLN A 16 -2.599 -1.772 -23.115 1.00 24.04 C ATOM 243 O GLN A 16 -2.473 -2.331 -24.203 1.00 52.22 O ATOM 244 CB GLN A 16 -4.679 -2.003 -21.708 1.00 34.30 C ATOM 245 CG GLN A 16 -5.571 -2.317 -22.910 1.00 64.14 C ATOM 246 CD GLN A 16 -5.742 -3.828 -23.086 1.00 25.22 C ATOM 247 OE1 GLN A 16 -6.023 -4.559 -22.151 1.00 33.12 O ATOM 248 NE2 GLN A 16 -5.557 -4.253 -24.332 1.00 5.30 N ATOM 0 H GLN A 16 -2.978 -2.212 -19.880 1.00 52.31 H new ATOM 0 HA GLN A 16 -3.304 -3.563 -22.179 1.00 24.53 H new ATOM 0 HB2 GLN A 16 -5.091 -2.470 -20.814 1.00 34.30 H new ATOM 0 HB3 GLN A 16 -4.669 -0.928 -21.530 1.00 34.30 H new ATOM 0 HG2 GLN A 16 -6.547 -1.850 -22.775 1.00 64.14 H new ATOM 0 HG3 GLN A 16 -5.135 -1.889 -23.813 1.00 64.14 H new ATOM 0 HE21 GLN A 16 -5.323 -3.587 -25.069 1.00 5.30 H new ATOM 0 HE22 GLN A 16 -5.649 -5.245 -24.551 1.00 5.30 H new ATOM 257 N CYS A 17 -2.203 -0.534 -22.857 1.00 3.32 N ATOM 258 CA CYS A 17 -1.568 0.278 -23.881 1.00 24.21 C ATOM 259 C CYS A 17 -0.125 0.549 -23.452 1.00 61.52 C ATOM 260 O CYS A 17 0.811 0.288 -24.207 1.00 14.11 O ATOM 261 CB CYS A 17 -2.342 1.572 -24.137 1.00 30.04 C ATOM 262 SG CYS A 17 -4.124 1.495 -23.730 1.00 4.14 S ATOM 0 H CYS A 17 -2.310 -0.073 -21.953 1.00 3.32 H new ATOM 0 HA CYS A 17 -1.568 -0.260 -24.829 1.00 24.21 H new ATOM 0 HB2 CYS A 17 -1.885 2.373 -23.555 1.00 30.04 H new ATOM 0 HB3 CYS A 17 -2.235 1.841 -25.188 1.00 30.04 H new ATOM 267 N HIS A 18 0.011 1.072 -22.242 1.00 62.50 N ATOM 268 CA HIS A 18 1.324 1.382 -21.704 1.00 4.04 C ATOM 269 C HIS A 18 2.160 0.103 -21.622 1.00 22.22 C ATOM 270 O HIS A 18 1.669 -0.984 -21.922 1.00 62.34 O ATOM 271 CB HIS A 18 1.204 2.099 -20.358 1.00 40.31 C ATOM 272 CG HIS A 18 0.711 3.523 -20.462 1.00 54.33 C ATOM 273 ND1 HIS A 18 1.500 4.556 -20.937 1.00 50.21 N ATOM 274 CD2 HIS A 18 -0.497 4.073 -20.150 1.00 25.02 C ATOM 275 CE1 HIS A 18 0.789 5.673 -20.905 1.00 64.43 C ATOM 276 NE2 HIS A 18 -0.448 5.372 -20.418 1.00 53.31 N ATOM 0 H HIS A 18 -0.767 1.289 -21.619 1.00 62.50 H new ATOM 0 HA HIS A 18 1.841 2.071 -22.372 1.00 4.04 H new ATOM 0 HB2 HIS A 18 0.525 1.536 -19.717 1.00 40.31 H new ATOM 0 HB3 HIS A 18 2.178 2.097 -19.869 1.00 40.31 H new ATOM 0 HD1 HIS A 18 2.465 4.472 -21.257 1.00 50.21 H new ATOM 0 HD2 HIS A 18 -1.349 3.542 -19.752 1.00 25.02 H new ATOM 0 HE1 HIS A 18 1.130 6.651 -21.211 1.00 64.43 H new ATOM 284 N THR A 19 3.409 0.276 -21.213 1.00 13.43 N ATOM 285 CA THR A 19 4.318 -0.850 -21.088 1.00 60.21 C ATOM 286 C THR A 19 5.483 -0.495 -20.162 1.00 32.10 C ATOM 287 O THR A 19 6.357 0.289 -20.531 1.00 32.41 O ATOM 288 CB THR A 19 4.761 -1.259 -22.494 1.00 74.25 C ATOM 289 OG1 THR A 19 4.921 -0.021 -23.182 1.00 32.15 O ATOM 290 CG2 THR A 19 3.656 -1.977 -23.271 1.00 61.22 C ATOM 0 H THR A 19 3.812 1.179 -20.964 1.00 13.43 H new ATOM 0 HA THR A 19 3.826 -1.706 -20.626 1.00 60.21 H new ATOM 0 HB THR A 19 5.635 -1.907 -22.424 1.00 74.25 H new ATOM 0 HG1 THR A 19 5.209 -0.193 -24.103 1.00 32.15 H new ATOM 0 HG21 THR A 19 4.023 -2.245 -24.262 1.00 61.22 H new ATOM 0 HG22 THR A 19 3.363 -2.880 -22.736 1.00 61.22 H new ATOM 0 HG23 THR A 19 2.794 -1.318 -23.370 1.00 61.22 H new ATOM 298 N VAL A 20 5.459 -1.088 -18.978 1.00 73.30 N ATOM 299 CA VAL A 20 6.502 -0.844 -17.997 1.00 62.41 C ATOM 300 C VAL A 20 7.653 -1.827 -18.227 1.00 42.31 C ATOM 301 O VAL A 20 8.089 -2.505 -17.298 1.00 23.32 O ATOM 302 CB VAL A 20 5.922 -0.924 -16.584 1.00 73.02 C ATOM 303 CG1 VAL A 20 4.898 0.189 -16.349 1.00 11.15 C ATOM 304 CG2 VAL A 20 5.307 -2.299 -16.321 1.00 54.03 C ATOM 0 H VAL A 20 4.733 -1.737 -18.676 1.00 73.30 H new ATOM 0 HA VAL A 20 6.905 0.162 -18.112 1.00 62.41 H new ATOM 0 HB VAL A 20 6.740 -0.783 -15.877 1.00 73.02 H new ATOM 0 HG11 VAL A 20 4.501 0.110 -15.337 1.00 11.15 H new ATOM 0 HG12 VAL A 20 5.379 1.159 -16.475 1.00 11.15 H new ATOM 0 HG13 VAL A 20 4.084 0.092 -17.067 1.00 11.15 H new ATOM 0 HG21 VAL A 20 4.902 -2.329 -15.309 1.00 54.03 H new ATOM 0 HG22 VAL A 20 4.507 -2.483 -17.038 1.00 54.03 H new ATOM 0 HG23 VAL A 20 6.073 -3.067 -16.428 1.00 54.03 H new ATOM 314 N GLU A 21 8.111 -1.873 -19.470 1.00 2.20 N ATOM 315 CA GLU A 21 9.201 -2.761 -19.832 1.00 22.52 C ATOM 316 C GLU A 21 10.107 -2.093 -20.869 1.00 34.35 C ATOM 317 O GLU A 21 9.708 -1.905 -22.017 1.00 52.54 O ATOM 318 CB GLU A 21 8.669 -4.099 -20.350 1.00 61.35 C ATOM 319 CG GLU A 21 7.485 -3.890 -21.296 1.00 1.24 C ATOM 320 CD GLU A 21 7.329 -5.075 -22.250 1.00 73.45 C ATOM 321 OE1 GLU A 21 6.946 -6.173 -21.820 1.00 31.11 O ATOM 322 OE2 GLU A 21 7.622 -4.825 -23.482 1.00 44.15 O1- ATOM 0 H GLU A 21 7.747 -1.309 -20.238 1.00 2.20 H new ATOM 0 HA GLU A 21 9.791 -2.963 -18.938 1.00 22.52 H new ATOM 0 HB2 GLU A 21 9.464 -4.634 -20.870 1.00 61.35 H new ATOM 0 HB3 GLU A 21 8.362 -4.722 -19.510 1.00 61.35 H new ATOM 0 HG2 GLU A 21 6.571 -3.762 -20.717 1.00 1.24 H new ATOM 0 HG3 GLU A 21 7.630 -2.974 -21.869 1.00 1.24 H new ATOM 330 N LYS A 22 11.309 -1.755 -20.428 1.00 34.22 N ATOM 331 CA LYS A 22 12.274 -1.113 -21.303 1.00 44.40 C ATOM 332 C LYS A 22 12.224 -1.772 -22.683 1.00 4.32 C ATOM 333 O LYS A 22 12.198 -2.997 -22.788 1.00 2.32 O ATOM 334 CB LYS A 22 13.666 -1.125 -20.667 1.00 74.13 C ATOM 335 CG LYS A 22 14.758 -1.034 -21.734 1.00 50.22 C ATOM 336 CD LYS A 22 16.128 -0.793 -21.097 1.00 63.22 C ATOM 337 CE LYS A 22 16.304 0.676 -20.710 1.00 63.42 C ATOM 338 NZ LYS A 22 17.498 0.847 -19.853 1.00 43.00 N1+ ATOM 0 H LYS A 22 11.637 -1.914 -19.475 1.00 34.22 H new ATOM 0 HA LYS A 22 12.021 -0.062 -21.442 1.00 44.40 H new ATOM 0 HB2 LYS A 22 13.760 -0.289 -19.974 1.00 74.13 H new ATOM 0 HB3 LYS A 22 13.796 -2.038 -20.086 1.00 74.13 H new ATOM 0 HG2 LYS A 22 14.781 -1.955 -22.316 1.00 50.22 H new ATOM 0 HG3 LYS A 22 14.528 -0.225 -22.427 1.00 50.22 H new ATOM 0 HD2 LYS A 22 16.237 -1.421 -20.213 1.00 63.22 H new ATOM 0 HD3 LYS A 22 16.913 -1.085 -21.794 1.00 63.22 H new ATOM 0 HE2 LYS A 22 16.404 1.285 -21.608 1.00 63.42 H new ATOM 0 HE3 LYS A 22 15.417 1.028 -20.183 1.00 63.42 H new ATOM 0 HZ1 LYS A 22 17.603 1.850 -19.600 1.00 43.00 H new ATOM 0 HZ2 LYS A 22 17.388 0.281 -18.988 1.00 43.00 H new ATOM 0 HZ3 LYS A 22 18.344 0.530 -20.369 1.00 43.00 H new ATOM 351 N GLY A 23 12.210 -0.930 -23.705 1.00 52.14 N ATOM 352 CA GLY A 23 12.163 -1.416 -25.074 1.00 30.32 C ATOM 353 C GLY A 23 10.717 -1.600 -25.541 1.00 2.14 C ATOM 354 O GLY A 23 10.465 -2.266 -26.543 1.00 23.14 O ATOM 0 H GLY A 23 12.230 0.086 -23.613 1.00 52.14 H new ATOM 0 HA2 GLY A 23 12.675 -0.713 -25.731 1.00 30.32 H new ATOM 0 HA3 GLY A 23 12.696 -2.364 -25.146 1.00 30.32 H new ATOM 358 N GLY A 24 9.806 -0.998 -24.791 1.00 32.53 N ATOM 359 CA GLY A 24 8.392 -1.086 -25.115 1.00 33.34 C ATOM 360 C GLY A 24 8.123 -0.582 -26.534 1.00 72.53 C ATOM 361 O GLY A 24 9.033 -0.524 -27.360 1.00 13.20 O ATOM 0 H GLY A 24 10.019 -0.447 -23.960 1.00 32.53 H new ATOM 0 HA2 GLY A 24 8.058 -2.119 -25.023 1.00 33.34 H new ATOM 0 HA3 GLY A 24 7.814 -0.499 -24.401 1.00 33.34 H new ATOM 365 N LYS A 25 6.868 -0.229 -26.773 1.00 11.42 N ATOM 366 CA LYS A 25 6.467 0.269 -28.078 1.00 2.02 C ATOM 367 C LYS A 25 5.616 1.528 -27.900 1.00 31.52 C ATOM 368 O LYS A 25 5.043 1.747 -26.834 1.00 72.44 O ATOM 369 CB LYS A 25 5.773 -0.833 -28.883 1.00 24.30 C ATOM 370 CG LYS A 25 6.495 -2.171 -28.715 1.00 22.43 C ATOM 371 CD LYS A 25 5.972 -3.205 -29.714 1.00 53.42 C ATOM 372 CE LYS A 25 6.723 -4.530 -29.575 1.00 11.53 C ATOM 373 NZ LYS A 25 8.185 -4.300 -29.585 1.00 63.31 N1+ ATOM 0 H LYS A 25 6.116 -0.278 -26.085 1.00 11.42 H new ATOM 0 HA LYS A 25 7.342 0.555 -28.661 1.00 2.02 H new ATOM 0 HB2 LYS A 25 4.738 -0.931 -28.556 1.00 24.30 H new ATOM 0 HB3 LYS A 25 5.749 -0.558 -29.938 1.00 24.30 H new ATOM 0 HG2 LYS A 25 7.566 -2.031 -28.859 1.00 22.43 H new ATOM 0 HG3 LYS A 25 6.355 -2.539 -27.699 1.00 22.43 H new ATOM 0 HD2 LYS A 25 4.907 -3.368 -29.550 1.00 53.42 H new ATOM 0 HD3 LYS A 25 6.084 -2.824 -30.729 1.00 53.42 H new ATOM 0 HE2 LYS A 25 6.433 -5.024 -28.648 1.00 11.53 H new ATOM 0 HE3 LYS A 25 6.448 -5.198 -30.391 1.00 11.53 H new ATOM 0 HZ1 LYS A 25 8.675 -5.189 -29.813 1.00 63.31 H new ATOM 0 HZ2 LYS A 25 8.419 -3.583 -30.301 1.00 63.31 H new ATOM 0 HZ3 LYS A 25 8.490 -3.967 -28.648 1.00 63.31 H new ATOM 386 N HIS A 26 5.563 2.322 -28.959 1.00 25.51 N ATOM 387 CA HIS A 26 4.792 3.554 -28.931 1.00 74.44 C ATOM 388 C HIS A 26 3.364 3.277 -29.407 1.00 45.22 C ATOM 389 O HIS A 26 2.810 4.038 -30.199 1.00 2.22 O ATOM 390 CB HIS A 26 5.486 4.648 -29.746 1.00 11.11 C ATOM 391 CG HIS A 26 6.564 5.385 -28.990 1.00 12.42 C ATOM 392 ND1 HIS A 26 7.359 6.430 -29.363 1.00 62.23 N flip ATOM 393 CD2 HIS A 26 6.923 5.065 -27.692 1.00 45.21 C flip ATOM 394 CE1 HIS A 26 8.159 6.732 -28.347 1.00 75.04 C flip ATOM 395 NE2 HIS A 26 7.890 5.887 -27.310 1.00 43.14 N flip ATOM 0 H HIS A 26 6.041 2.137 -29.841 1.00 25.51 H new ATOM 0 HA HIS A 26 4.732 3.926 -27.908 1.00 74.44 H new ATOM 0 HB2 HIS A 26 5.924 4.200 -30.638 1.00 11.11 H new ATOM 0 HB3 HIS A 26 4.738 5.365 -30.084 1.00 11.11 H new ATOM 0 HD2 HIS A 26 6.489 4.279 -27.092 1.00 45.21 H new ATOM 0 HE1 HIS A 26 8.901 7.517 -28.342 1.00 75.04 H new ATOM 0 HE2 HIS A 26 8.352 5.888 -26.401 1.00 43.14 H new ATOM 403 N LYS A 27 2.809 2.184 -28.904 1.00 44.03 N ATOM 404 CA LYS A 27 1.457 1.796 -29.266 1.00 53.42 C ATOM 405 C LYS A 27 0.484 2.900 -28.847 1.00 34.44 C ATOM 406 O LYS A 27 0.889 4.043 -28.637 1.00 33.44 O ATOM 407 CB LYS A 27 1.118 0.423 -28.683 1.00 74.10 C ATOM 408 CG LYS A 27 0.551 -0.505 -29.759 1.00 42.43 C ATOM 409 CD LYS A 27 1.637 -1.430 -30.313 1.00 54.03 C ATOM 410 CE LYS A 27 1.882 -2.613 -29.374 1.00 14.52 C ATOM 411 NZ LYS A 27 0.779 -3.595 -29.481 1.00 5.14 N1+ ATOM 0 H LYS A 27 3.272 1.555 -28.248 1.00 44.03 H new ATOM 0 HA LYS A 27 1.369 1.687 -30.347 1.00 53.42 H new ATOM 0 HB2 LYS A 27 2.013 -0.022 -28.248 1.00 74.10 H new ATOM 0 HB3 LYS A 27 0.394 0.535 -27.876 1.00 74.10 H new ATOM 0 HG2 LYS A 27 -0.260 -1.101 -29.340 1.00 42.43 H new ATOM 0 HG3 LYS A 27 0.126 0.088 -30.569 1.00 42.43 H new ATOM 0 HD2 LYS A 27 1.341 -1.797 -31.296 1.00 54.03 H new ATOM 0 HD3 LYS A 27 2.563 -0.870 -30.447 1.00 54.03 H new ATOM 0 HE2 LYS A 27 2.829 -3.092 -29.622 1.00 14.52 H new ATOM 0 HE3 LYS A 27 1.963 -2.259 -28.346 1.00 14.52 H new ATOM 0 HZ1 LYS A 27 1.070 -4.493 -29.045 1.00 5.14 H new ATOM 0 HZ2 LYS A 27 -0.061 -3.228 -28.990 1.00 5.14 H new ATOM 0 HZ3 LYS A 27 0.552 -3.754 -30.483 1.00 5.14 H new ATOM 424 N THR A 28 -0.780 2.520 -28.735 1.00 74.51 N ATOM 425 CA THR A 28 -1.814 3.463 -28.344 1.00 2.42 C ATOM 426 C THR A 28 -1.300 4.391 -27.240 1.00 41.14 C ATOM 427 O THR A 28 -1.738 5.535 -27.132 1.00 32.05 O ATOM 428 CB THR A 28 -3.054 2.664 -27.938 1.00 52.12 C ATOM 429 OG1 THR A 28 -3.416 1.960 -29.121 1.00 43.31 O ATOM 430 CG2 THR A 28 -4.261 3.561 -27.654 1.00 32.01 C ATOM 0 H THR A 28 -1.112 1.571 -28.908 1.00 74.51 H new ATOM 0 HA THR A 28 -2.088 4.116 -29.173 1.00 2.42 H new ATOM 0 HB THR A 28 -2.828 2.068 -27.054 1.00 52.12 H new ATOM 0 HG1 THR A 28 -4.211 1.414 -28.947 1.00 43.31 H new ATOM 0 HG21 THR A 28 -5.114 2.944 -27.370 1.00 32.01 H new ATOM 0 HG22 THR A 28 -4.022 4.246 -26.841 1.00 32.01 H new ATOM 0 HG23 THR A 28 -4.508 4.132 -28.549 1.00 32.01 H new ATOM 438 N GLY A 29 -0.377 3.861 -26.449 1.00 64.54 N ATOM 439 CA GLY A 29 0.201 4.627 -25.359 1.00 55.30 C ATOM 440 C GLY A 29 1.728 4.526 -25.368 1.00 1.42 C ATOM 441 O GLY A 29 2.288 3.575 -25.910 1.00 41.14 O ATOM 0 H GLY A 29 -0.016 2.911 -26.542 1.00 64.54 H new ATOM 0 HA2 GLY A 29 -0.099 5.672 -25.445 1.00 55.30 H new ATOM 0 HA3 GLY A 29 -0.186 4.262 -24.408 1.00 55.30 H new ATOM 445 N PRO A 30 2.375 5.549 -24.746 1.00 74.54 N ATOM 446 CA PRO A 30 3.827 5.585 -24.678 1.00 74.11 C ATOM 447 C PRO A 30 4.351 4.580 -23.650 1.00 24.32 C ATOM 448 O PRO A 30 3.577 3.998 -22.893 1.00 24.23 O ATOM 449 CB PRO A 30 4.168 7.024 -24.330 1.00 41.30 C ATOM 450 CG PRO A 30 2.894 7.630 -23.762 1.00 54.01 C ATOM 451 CD PRO A 30 1.745 6.692 -24.093 1.00 12.13 C ATOM 0 HA PRO A 30 4.301 5.293 -25.615 1.00 74.11 H new ATOM 0 HB2 PRO A 30 4.979 7.068 -23.603 1.00 41.30 H new ATOM 0 HB3 PRO A 30 4.501 7.571 -25.212 1.00 41.30 H new ATOM 0 HG2 PRO A 30 2.981 7.761 -22.683 1.00 54.01 H new ATOM 0 HG3 PRO A 30 2.717 8.617 -24.190 1.00 54.01 H new ATOM 0 HD2 PRO A 30 1.210 6.388 -23.193 1.00 12.13 H new ATOM 0 HD3 PRO A 30 1.019 7.172 -24.749 1.00 12.13 H new ATOM 459 N ASN A 31 5.665 4.408 -23.656 1.00 21.33 N ATOM 460 CA ASN A 31 6.304 3.484 -22.735 1.00 33.24 C ATOM 461 C ASN A 31 6.499 4.173 -21.383 1.00 11.33 C ATOM 462 O ASN A 31 6.731 5.380 -21.325 1.00 70.42 O ATOM 463 CB ASN A 31 7.678 3.055 -23.249 1.00 44.34 C ATOM 464 CG ASN A 31 8.444 2.272 -22.179 1.00 45.33 C ATOM 465 OD1 ASN A 31 9.243 2.812 -21.432 1.00 35.40 O ATOM 466 ND2 ASN A 31 8.158 0.974 -22.150 1.00 71.13 N ATOM 0 H ASN A 31 6.305 4.894 -24.285 1.00 21.33 H new ATOM 0 HA ASN A 31 5.665 2.606 -22.641 1.00 33.24 H new ATOM 0 HB2 ASN A 31 7.561 2.440 -24.141 1.00 44.34 H new ATOM 0 HB3 ASN A 31 8.252 3.934 -23.542 1.00 44.34 H new ATOM 0 HD21 ASN A 31 8.618 0.365 -21.473 1.00 71.13 H new ATOM 0 HD22 ASN A 31 7.478 0.587 -22.805 1.00 71.13 H new ATOM 473 N LEU A 32 6.399 3.377 -20.328 1.00 25.52 N ATOM 474 CA LEU A 32 6.561 3.896 -18.981 1.00 3.12 C ATOM 475 C LEU A 32 7.631 3.082 -18.252 1.00 43.31 C ATOM 476 O LEU A 32 7.312 2.207 -17.449 1.00 21.41 O ATOM 477 CB LEU A 32 5.215 3.932 -18.253 1.00 53.22 C ATOM 478 CG LEU A 32 4.109 4.744 -18.931 1.00 2.33 C ATOM 479 CD1 LEU A 32 2.753 4.480 -18.273 1.00 33.31 C ATOM 480 CD2 LEU A 32 4.456 6.234 -18.950 1.00 64.04 C ATOM 0 H LEU A 32 6.208 2.376 -20.379 1.00 25.52 H new ATOM 0 HA LEU A 32 6.908 4.929 -19.011 1.00 3.12 H new ATOM 0 HB2 LEU A 32 4.863 2.908 -18.130 1.00 53.22 H new ATOM 0 HB3 LEU A 32 5.375 4.337 -17.254 1.00 53.22 H new ATOM 0 HG LEU A 32 4.033 4.418 -19.968 1.00 2.33 H new ATOM 0 HD11 LEU A 32 1.985 5.069 -18.774 1.00 33.31 H new ATOM 0 HD12 LEU A 32 2.509 3.421 -18.355 1.00 33.31 H new ATOM 0 HD13 LEU A 32 2.798 4.762 -17.221 1.00 33.31 H new ATOM 0 HD21 LEU A 32 3.654 6.788 -19.437 1.00 64.04 H new ATOM 0 HD22 LEU A 32 4.576 6.593 -17.928 1.00 64.04 H new ATOM 0 HD23 LEU A 32 5.386 6.384 -19.499 1.00 64.04 H new ATOM 492 N HIS A 33 8.881 3.400 -18.557 1.00 23.30 N ATOM 493 CA HIS A 33 10.001 2.709 -17.940 1.00 74.15 C ATOM 494 C HIS A 33 11.050 3.729 -17.493 1.00 20.01 C ATOM 495 O HIS A 33 12.141 3.793 -18.058 1.00 41.10 O ATOM 496 CB HIS A 33 10.571 1.648 -18.885 1.00 31.34 C ATOM 497 CG HIS A 33 11.459 0.634 -18.204 1.00 51.32 C ATOM 498 ND1 HIS A 33 11.168 -0.582 -17.660 1.00 11.24 N flip ATOM 499 CD2 HIS A 33 12.818 0.827 -18.026 1.00 72.42 C flip ATOM 500 CE1 HIS A 33 12.289 -1.105 -17.177 1.00 33.45 C flip ATOM 501 NE2 HIS A 33 13.313 -0.232 -17.403 1.00 33.01 N flip ATOM 0 H HIS A 33 9.143 4.127 -19.223 1.00 23.30 H new ATOM 0 HA HIS A 33 9.660 2.177 -17.052 1.00 74.15 H new ATOM 0 HB2 HIS A 33 9.746 1.126 -19.369 1.00 31.34 H new ATOM 0 HB3 HIS A 33 11.140 2.144 -19.671 1.00 31.34 H new ATOM 0 HD2 HIS A 33 13.380 1.694 -18.342 1.00 72.42 H new ATOM 0 HE1 HIS A 33 12.376 -2.063 -16.686 1.00 33.45 H new ATOM 0 HE2 HIS A 33 14.288 -0.371 -17.139 1.00 33.01 H new ATOM 509 N GLY A 34 10.683 4.501 -16.481 1.00 13.14 N ATOM 510 CA GLY A 34 11.579 5.515 -15.952 1.00 20.04 C ATOM 511 C GLY A 34 11.039 6.921 -16.223 1.00 32.42 C ATOM 512 O GLY A 34 11.796 7.890 -16.232 1.00 44.34 O ATOM 0 H GLY A 34 9.778 4.445 -16.014 1.00 13.14 H new ATOM 0 HA2 GLY A 34 11.704 5.370 -14.879 1.00 20.04 H new ATOM 0 HA3 GLY A 34 12.564 5.407 -16.405 1.00 20.04 H new ATOM 516 N LEU A 35 9.732 6.987 -16.438 1.00 32.24 N ATOM 517 CA LEU A 35 9.082 8.257 -16.710 1.00 31.25 C ATOM 518 C LEU A 35 9.077 9.105 -15.436 1.00 52.04 C ATOM 519 O LEU A 35 8.842 10.311 -15.489 1.00 22.11 O ATOM 520 CB LEU A 35 7.690 8.030 -17.303 1.00 41.23 C ATOM 521 CG LEU A 35 6.768 9.251 -17.337 1.00 31.03 C ATOM 522 CD1 LEU A 35 7.160 10.204 -18.468 1.00 5.42 C ATOM 523 CD2 LEU A 35 5.301 8.828 -17.426 1.00 1.05 C ATOM 0 H LEU A 35 9.107 6.181 -16.429 1.00 32.24 H new ATOM 0 HA LEU A 35 9.637 8.816 -17.464 1.00 31.25 H new ATOM 0 HB2 LEU A 35 7.807 7.659 -18.321 1.00 41.23 H new ATOM 0 HB3 LEU A 35 7.197 7.243 -16.732 1.00 41.23 H new ATOM 0 HG LEU A 35 6.889 9.796 -16.401 1.00 31.03 H new ATOM 0 HD11 LEU A 35 6.489 11.063 -18.469 1.00 5.42 H new ATOM 0 HD12 LEU A 35 8.185 10.545 -18.318 1.00 5.42 H new ATOM 0 HD13 LEU A 35 7.086 9.685 -19.423 1.00 5.42 H new ATOM 0 HD21 LEU A 35 4.667 9.715 -17.449 1.00 1.05 H new ATOM 0 HD22 LEU A 35 5.144 8.247 -18.335 1.00 1.05 H new ATOM 0 HD23 LEU A 35 5.044 8.221 -16.558 1.00 1.05 H new ATOM 535 N PHE A 36 9.339 8.441 -14.320 1.00 20.52 N ATOM 536 CA PHE A 36 9.367 9.118 -13.035 1.00 73.41 C ATOM 537 C PHE A 36 10.664 9.910 -12.861 1.00 62.01 C ATOM 538 O PHE A 36 11.674 9.365 -12.418 1.00 45.32 O ATOM 539 CB PHE A 36 9.295 8.035 -11.957 1.00 3.55 C ATOM 540 CG PHE A 36 7.903 7.430 -11.774 1.00 31.21 C ATOM 541 CD1 PHE A 36 7.316 6.754 -12.797 1.00 55.31 C ATOM 542 CD2 PHE A 36 7.252 7.567 -10.587 1.00 21.25 C ATOM 543 CE1 PHE A 36 6.023 6.191 -12.629 1.00 43.54 C ATOM 544 CE2 PHE A 36 5.959 7.004 -10.419 1.00 11.12 C ATOM 545 CZ PHE A 36 5.371 6.328 -11.442 1.00 24.50 C ATOM 0 H PHE A 36 9.534 7.441 -14.279 1.00 20.52 H new ATOM 0 HA PHE A 36 8.534 9.817 -12.965 1.00 73.41 H new ATOM 0 HB2 PHE A 36 9.995 7.239 -12.209 1.00 3.55 H new ATOM 0 HB3 PHE A 36 9.623 8.459 -11.008 1.00 3.55 H new ATOM 0 HD1 PHE A 36 7.834 6.645 -13.739 1.00 55.31 H new ATOM 0 HD2 PHE A 36 7.718 8.103 -9.774 1.00 21.25 H new ATOM 0 HE1 PHE A 36 5.557 5.655 -13.443 1.00 43.54 H new ATOM 0 HE2 PHE A 36 5.442 7.113 -9.477 1.00 11.12 H new ATOM 0 HZ PHE A 36 4.388 5.900 -11.313 1.00 24.50 H new ATOM 555 N GLY A 37 10.595 11.184 -13.219 1.00 72.03 N ATOM 556 CA GLY A 37 11.751 12.056 -13.108 1.00 54.23 C ATOM 557 C GLY A 37 11.988 12.822 -14.411 1.00 11.10 C ATOM 558 O GLY A 37 12.605 13.886 -14.406 1.00 34.13 O ATOM 0 H GLY A 37 9.756 11.633 -13.586 1.00 72.03 H new ATOM 0 HA2 GLY A 37 11.602 12.761 -12.290 1.00 54.23 H new ATOM 0 HA3 GLY A 37 12.634 11.466 -12.863 1.00 54.23 H new ATOM 562 N ARG A 38 11.485 12.251 -15.495 1.00 20.32 N ATOM 563 CA ARG A 38 11.634 12.866 -16.803 1.00 21.31 C ATOM 564 C ARG A 38 10.433 13.763 -17.107 1.00 12.13 C ATOM 565 O ARG A 38 9.372 13.610 -16.504 1.00 64.01 O ATOM 566 CB ARG A 38 11.761 11.807 -17.899 1.00 72.11 C ATOM 567 CG ARG A 38 10.398 11.199 -18.235 1.00 4.21 C ATOM 568 CD ARG A 38 10.525 10.130 -19.322 1.00 70.22 C ATOM 569 NE ARG A 38 11.504 9.100 -18.906 1.00 24.34 N ATOM 570 CZ ARG A 38 11.897 8.070 -19.685 1.00 4.41 C ATOM 571 NH1 ARG A 38 11.397 7.924 -20.930 1.00 32.22 N ATOM 572 NH2 ARG A 38 12.778 7.209 -19.211 1.00 41.32 N1+ ATOM 0 H ARG A 38 10.973 11.369 -15.495 1.00 20.32 H new ATOM 0 HA ARG A 38 12.545 13.465 -16.786 1.00 21.31 H new ATOM 0 HB2 ARG A 38 12.194 12.255 -18.794 1.00 72.11 H new ATOM 0 HB3 ARG A 38 12.443 11.022 -17.573 1.00 72.11 H new ATOM 0 HG2 ARG A 38 9.961 10.760 -17.338 1.00 4.21 H new ATOM 0 HG3 ARG A 38 9.719 11.983 -18.569 1.00 4.21 H new ATOM 0 HD2 ARG A 38 9.555 9.669 -19.505 1.00 70.22 H new ATOM 0 HD3 ARG A 38 10.842 10.588 -20.259 1.00 70.22 H new ATOM 0 HE ARG A 38 11.907 9.173 -17.972 1.00 24.34 H new ATOM 0 HH11 ARG A 38 10.717 8.595 -21.288 1.00 32.22 H new ATOM 0 HH12 ARG A 38 11.699 7.143 -21.513 1.00 32.22 H new ATOM 0 HH21 ARG A 38 13.151 7.328 -18.269 1.00 41.32 H new ATOM 0 HH22 ARG A 38 13.086 6.425 -19.787 1.00 41.32 H new ATOM 585 N LYS A 39 10.641 14.680 -18.041 1.00 13.22 N ATOM 586 CA LYS A 39 9.588 15.601 -18.433 1.00 74.33 C ATOM 587 C LYS A 39 8.667 14.916 -19.444 1.00 3.51 C ATOM 588 O LYS A 39 8.991 13.849 -19.962 1.00 62.53 O ATOM 589 CB LYS A 39 10.186 16.916 -18.937 1.00 1.41 C ATOM 590 CG LYS A 39 9.091 17.947 -19.212 1.00 54.01 C ATOM 591 CD LYS A 39 9.667 19.364 -19.243 1.00 44.05 C ATOM 592 CE LYS A 39 10.694 19.514 -20.366 1.00 41.14 C ATOM 593 NZ LYS A 39 10.907 20.942 -20.688 1.00 34.23 N1+ ATOM 0 H LYS A 39 11.523 14.805 -18.537 1.00 13.22 H new ATOM 0 HA LYS A 39 8.974 15.867 -17.572 1.00 74.33 H new ATOM 0 HB2 LYS A 39 10.883 17.309 -18.197 1.00 1.41 H new ATOM 0 HB3 LYS A 39 10.756 16.735 -19.848 1.00 1.41 H new ATOM 0 HG2 LYS A 39 8.609 17.726 -20.164 1.00 54.01 H new ATOM 0 HG3 LYS A 39 8.322 17.880 -18.442 1.00 54.01 H new ATOM 0 HD2 LYS A 39 8.861 20.085 -19.383 1.00 44.05 H new ATOM 0 HD3 LYS A 39 10.135 19.591 -18.285 1.00 44.05 H new ATOM 0 HE2 LYS A 39 11.638 19.058 -20.067 1.00 41.14 H new ATOM 0 HE3 LYS A 39 10.351 18.983 -21.254 1.00 41.14 H new ATOM 0 HZ1 LYS A 39 11.607 21.025 -21.452 1.00 34.23 H new ATOM 0 HZ2 LYS A 39 10.008 21.367 -20.994 1.00 34.23 H new ATOM 0 HZ3 LYS A 39 11.255 21.440 -19.844 1.00 34.23 H new ATOM 606 N THR A 40 7.535 15.558 -19.696 1.00 65.31 N ATOM 607 CA THR A 40 6.564 15.026 -20.637 1.00 31.43 C ATOM 608 C THR A 40 6.856 15.534 -22.049 1.00 44.43 C ATOM 609 O THR A 40 7.479 16.581 -22.220 1.00 33.44 O ATOM 610 CB THR A 40 5.167 15.394 -20.134 1.00 11.21 C ATOM 611 OG1 THR A 40 5.013 16.760 -20.508 1.00 13.44 O ATOM 612 CG2 THR A 40 5.080 15.413 -18.607 1.00 70.11 C ATOM 0 H THR A 40 7.269 16.443 -19.264 1.00 65.31 H new ATOM 0 HA THR A 40 6.626 13.940 -20.698 1.00 31.43 H new ATOM 0 HB THR A 40 4.440 14.684 -20.529 1.00 11.21 H new ATOM 0 HG1 THR A 40 4.183 16.868 -21.018 1.00 13.44 H new ATOM 0 HG21 THR A 40 4.068 15.680 -18.304 1.00 70.11 H new ATOM 0 HG22 THR A 40 5.328 14.426 -18.216 1.00 70.11 H new ATOM 0 HG23 THR A 40 5.783 16.147 -18.212 1.00 70.11 H new ATOM 620 N GLY A 41 6.393 14.769 -23.027 1.00 74.22 N ATOM 621 CA GLY A 41 6.596 15.129 -24.420 1.00 71.51 C ATOM 622 C GLY A 41 8.038 14.859 -24.852 1.00 41.34 C ATOM 623 O GLY A 41 8.478 15.337 -25.895 1.00 43.02 O ATOM 0 H GLY A 41 5.878 13.901 -22.882 1.00 74.22 H new ATOM 0 HA2 GLY A 41 5.912 14.560 -25.050 1.00 71.51 H new ATOM 0 HA3 GLY A 41 6.361 16.183 -24.565 1.00 71.51 H new ATOM 627 N GLN A 42 8.735 14.091 -24.026 1.00 44.12 N ATOM 628 CA GLN A 42 10.119 13.751 -24.308 1.00 73.11 C ATOM 629 C GLN A 42 10.188 12.575 -25.286 1.00 50.22 C ATOM 630 O GLN A 42 10.992 12.584 -26.217 1.00 50.14 O ATOM 631 CB GLN A 42 10.882 13.437 -23.020 1.00 52.53 C ATOM 632 CG GLN A 42 10.940 14.663 -22.106 1.00 41.42 C ATOM 633 CD GLN A 42 11.396 15.902 -22.878 1.00 13.22 C ATOM 634 OE1 GLN A 42 10.409 16.559 -23.480 1.00 42.03 O flip ATOM 635 NE2 GLN A 42 12.568 16.240 -22.925 1.00 33.53 N flip ATOM 0 H GLN A 42 8.366 13.695 -23.161 1.00 44.12 H new ATOM 0 HA GLN A 42 10.596 14.614 -24.772 1.00 73.11 H new ATOM 0 HB2 GLN A 42 10.398 12.612 -22.498 1.00 52.53 H new ATOM 0 HB3 GLN A 42 11.894 13.111 -23.262 1.00 52.53 H new ATOM 0 HG2 GLN A 42 9.957 14.843 -21.670 1.00 41.42 H new ATOM 0 HG3 GLN A 42 11.625 14.473 -21.280 1.00 41.42 H new ATOM 0 HE21 GLN A 42 13.277 15.690 -22.440 1.00 33.53 H new ATOM 0 HE22 GLN A 42 12.838 17.072 -23.450 1.00 33.53 H new ATOM 644 N ALA A 43 9.334 11.593 -25.041 1.00 21.43 N ATOM 645 CA ALA A 43 9.287 10.413 -25.887 1.00 13.43 C ATOM 646 C ALA A 43 9.464 10.832 -27.348 1.00 25.42 C ATOM 647 O ALA A 43 8.515 11.284 -27.987 1.00 21.44 O ATOM 648 CB ALA A 43 7.973 9.665 -25.650 1.00 52.04 C ATOM 0 H ALA A 43 8.668 11.590 -24.268 1.00 21.43 H new ATOM 0 HA ALA A 43 10.099 9.730 -25.638 1.00 13.43 H new ATOM 0 HB1 ALA A 43 7.939 8.780 -26.285 1.00 52.04 H new ATOM 0 HB2 ALA A 43 7.909 9.364 -24.604 1.00 52.04 H new ATOM 0 HB3 ALA A 43 7.134 10.318 -25.892 1.00 52.04 H new ATOM 654 N PRO A 44 10.718 10.661 -27.847 1.00 54.23 N ATOM 655 CA PRO A 44 11.030 11.016 -29.221 1.00 32.32 C ATOM 656 C PRO A 44 10.463 9.982 -30.197 1.00 45.34 C ATOM 657 O PRO A 44 10.135 8.865 -29.803 1.00 73.41 O ATOM 658 CB PRO A 44 12.547 11.107 -29.267 1.00 53.35 C ATOM 659 CG PRO A 44 13.047 10.351 -28.048 1.00 23.34 C ATOM 660 CD PRO A 44 11.865 10.127 -27.120 1.00 50.12 C ATOM 0 HA PRO A 44 10.577 11.960 -29.526 1.00 32.32 H new ATOM 0 HB2 PRO A 44 12.937 10.668 -30.186 1.00 53.35 H new ATOM 0 HB3 PRO A 44 12.877 12.146 -29.245 1.00 53.35 H new ATOM 0 HG2 PRO A 44 13.486 9.398 -28.344 1.00 23.34 H new ATOM 0 HG3 PRO A 44 13.828 10.918 -27.541 1.00 23.34 H new ATOM 0 HD2 PRO A 44 11.733 9.069 -26.895 1.00 50.12 H new ATOM 0 HD3 PRO A 44 12.005 10.641 -26.169 1.00 50.12 H new ATOM 668 N GLY A 45 10.366 10.394 -31.453 1.00 22.12 N ATOM 669 CA GLY A 45 9.844 9.518 -32.489 1.00 73.44 C ATOM 670 C GLY A 45 8.443 9.018 -32.129 1.00 55.25 C ATOM 671 O GLY A 45 8.017 7.965 -32.602 1.00 72.31 O ATOM 0 H GLY A 45 10.640 11.322 -31.776 1.00 22.12 H new ATOM 0 HA2 GLY A 45 9.811 10.052 -33.439 1.00 73.44 H new ATOM 0 HA3 GLY A 45 10.514 8.669 -32.624 1.00 73.44 H new ATOM 675 N TYR A 46 7.768 9.795 -31.297 1.00 11.53 N ATOM 676 CA TYR A 46 6.424 9.444 -30.869 1.00 1.24 C ATOM 677 C TYR A 46 5.416 10.513 -31.297 1.00 3.31 C ATOM 678 O TYR A 46 5.797 11.634 -31.627 1.00 11.32 O ATOM 679 CB TYR A 46 6.470 9.386 -29.342 1.00 41.13 C ATOM 680 CG TYR A 46 5.189 8.847 -28.700 1.00 1.24 C ATOM 681 CD1 TYR A 46 4.511 7.799 -29.290 1.00 44.14 C ATOM 682 CD2 TYR A 46 4.712 9.409 -27.533 1.00 52.02 C ATOM 683 CE1 TYR A 46 3.305 7.292 -28.686 1.00 65.11 C ATOM 684 CE2 TYR A 46 3.506 8.903 -26.931 1.00 32.21 C ATOM 685 CZ TYR A 46 2.863 7.869 -27.537 1.00 34.24 C ATOM 686 OH TYR A 46 1.724 7.390 -26.967 1.00 1.12 O ATOM 0 H TYR A 46 8.126 10.667 -30.907 1.00 11.53 H new ATOM 0 HA TYR A 46 6.114 8.499 -31.314 1.00 1.24 H new ATOM 0 HB2 TYR A 46 7.308 8.759 -29.038 1.00 41.13 H new ATOM 0 HB3 TYR A 46 6.664 10.387 -28.956 1.00 41.13 H new ATOM 0 HD1 TYR A 46 4.884 7.360 -30.203 1.00 44.14 H new ATOM 0 HD2 TYR A 46 5.243 10.228 -27.072 1.00 52.02 H new ATOM 0 HE1 TYR A 46 2.764 6.472 -29.136 1.00 65.11 H new ATOM 0 HE2 TYR A 46 3.121 9.335 -26.019 1.00 32.21 H new ATOM 0 HH TYR A 46 1.504 6.519 -27.358 1.00 1.12 H new ATOM 696 N SER A 47 4.148 10.128 -31.275 1.00 12.14 N ATOM 697 CA SER A 47 3.083 11.039 -31.656 1.00 63.25 C ATOM 698 C SER A 47 2.229 11.385 -30.434 1.00 53.23 C ATOM 699 O SER A 47 1.070 10.980 -30.348 1.00 5.24 O ATOM 700 CB SER A 47 2.211 10.436 -32.759 1.00 53.34 C ATOM 701 OG SER A 47 2.990 9.799 -33.767 1.00 2.34 O ATOM 0 H SER A 47 3.835 9.197 -30.999 1.00 12.14 H new ATOM 0 HA SER A 47 3.536 11.951 -32.046 1.00 63.25 H new ATOM 0 HB2 SER A 47 1.522 9.713 -32.322 1.00 53.34 H new ATOM 0 HB3 SER A 47 1.605 11.221 -33.211 1.00 53.34 H new ATOM 0 HG SER A 47 2.397 9.425 -34.452 1.00 2.34 H new ATOM 707 N TYR A 48 2.834 12.130 -29.521 1.00 51.45 N ATOM 708 CA TYR A 48 2.144 12.536 -28.309 1.00 53.45 C ATOM 709 C TYR A 48 0.904 13.371 -28.636 1.00 22.32 C ATOM 710 O TYR A 48 0.486 13.441 -29.791 1.00 41.51 O ATOM 711 CB TYR A 48 3.135 13.402 -27.528 1.00 50.11 C ATOM 712 CG TYR A 48 3.888 12.649 -26.429 1.00 52.33 C ATOM 713 CD1 TYR A 48 3.189 11.924 -25.487 1.00 54.41 C ATOM 714 CD2 TYR A 48 5.266 12.696 -26.381 1.00 33.34 C ATOM 715 CE1 TYR A 48 3.898 11.215 -24.452 1.00 15.30 C ATOM 716 CE2 TYR A 48 5.975 11.987 -25.347 1.00 74.44 C ATOM 717 CZ TYR A 48 5.255 11.282 -24.434 1.00 60.15 C ATOM 718 OH TYR A 48 5.925 10.613 -23.457 1.00 3.35 O ATOM 0 H TYR A 48 3.795 12.463 -29.596 1.00 51.45 H new ATOM 0 HA TYR A 48 1.816 11.663 -27.745 1.00 53.45 H new ATOM 0 HB2 TYR A 48 3.858 13.826 -28.224 1.00 50.11 H new ATOM 0 HB3 TYR A 48 2.597 14.237 -27.079 1.00 50.11 H new ATOM 0 HD1 TYR A 48 2.110 11.888 -25.525 1.00 54.41 H new ATOM 0 HD2 TYR A 48 5.813 13.264 -27.119 1.00 33.34 H new ATOM 0 HE1 TYR A 48 3.363 10.644 -23.708 1.00 15.30 H new ATOM 0 HE2 TYR A 48 7.054 12.015 -25.298 1.00 74.44 H new ATOM 0 HH TYR A 48 5.412 9.821 -23.192 1.00 3.35 H new ATOM 728 N THR A 49 0.350 13.981 -27.599 1.00 35.11 N ATOM 729 CA THR A 49 -0.833 14.809 -27.762 1.00 64.22 C ATOM 730 C THR A 49 -0.513 16.268 -27.437 1.00 54.14 C ATOM 731 O THR A 49 0.373 16.549 -26.632 1.00 75.51 O ATOM 732 CB THR A 49 -1.944 14.221 -26.890 1.00 13.11 C ATOM 733 OG1 THR A 49 -1.389 14.216 -25.577 1.00 51.35 O ATOM 734 CG2 THR A 49 -2.205 12.744 -27.189 1.00 63.01 C ATOM 0 H THR A 49 0.698 13.919 -26.642 1.00 35.11 H new ATOM 0 HA THR A 49 -1.177 14.809 -28.796 1.00 64.22 H new ATOM 0 HB THR A 49 -2.862 14.789 -27.041 1.00 13.11 H new ATOM 0 HG1 THR A 49 -2.093 14.017 -24.925 1.00 51.35 H new ATOM 0 HG21 THR A 49 -3.002 12.377 -26.542 1.00 63.01 H new ATOM 0 HG22 THR A 49 -2.502 12.631 -28.232 1.00 63.01 H new ATOM 0 HG23 THR A 49 -1.297 12.170 -27.006 1.00 63.01 H new ATOM 742 N ALA A 50 -1.251 17.160 -28.080 1.00 24.34 N ATOM 743 CA ALA A 50 -1.057 18.585 -27.869 1.00 24.32 C ATOM 744 C ALA A 50 -1.238 18.905 -26.384 1.00 54.32 C ATOM 745 O ALA A 50 -0.807 19.958 -25.915 1.00 62.11 O ATOM 746 CB ALA A 50 -2.025 19.370 -28.757 1.00 42.13 C ATOM 0 H ALA A 50 -1.985 16.924 -28.748 1.00 24.34 H new ATOM 0 HA ALA A 50 -0.046 18.880 -28.149 1.00 24.32 H new ATOM 0 HB1 ALA A 50 -1.879 20.438 -28.598 1.00 42.13 H new ATOM 0 HB2 ALA A 50 -1.836 19.129 -29.803 1.00 42.13 H new ATOM 0 HB3 ALA A 50 -3.051 19.102 -28.503 1.00 42.13 H new ATOM 752 N ALA A 51 -1.876 17.979 -25.685 1.00 13.53 N ATOM 753 CA ALA A 51 -2.120 18.149 -24.262 1.00 20.33 C ATOM 754 C ALA A 51 -0.957 17.543 -23.474 1.00 71.23 C ATOM 755 O ALA A 51 -0.627 18.014 -22.387 1.00 42.11 O ATOM 756 CB ALA A 51 -3.465 17.520 -23.895 1.00 31.52 C ATOM 0 H ALA A 51 -2.232 17.107 -26.077 1.00 13.53 H new ATOM 0 HA ALA A 51 -2.176 19.207 -24.006 1.00 20.33 H new ATOM 0 HB1 ALA A 51 -3.647 17.648 -22.828 1.00 31.52 H new ATOM 0 HB2 ALA A 51 -4.260 18.006 -24.460 1.00 31.52 H new ATOM 0 HB3 ALA A 51 -3.447 16.457 -24.135 1.00 31.52 H new ATOM 762 N ASN A 52 -0.368 16.507 -24.053 1.00 33.55 N ATOM 763 CA ASN A 52 0.750 15.831 -23.418 1.00 3.30 C ATOM 764 C ASN A 52 1.861 16.846 -23.136 1.00 32.21 C ATOM 765 O ASN A 52 2.377 16.912 -22.021 1.00 0.33 O ATOM 766 CB ASN A 52 1.325 14.743 -24.328 1.00 62.11 C ATOM 767 CG ASN A 52 2.630 14.184 -23.758 1.00 74.35 C ATOM 768 OD1 ASN A 52 3.687 14.264 -24.363 1.00 73.55 O ATOM 769 ND2 ASN A 52 2.499 13.616 -22.563 1.00 24.25 N ATOM 0 H ASN A 52 -0.644 16.119 -24.955 1.00 33.55 H new ATOM 0 HA ASN A 52 0.389 15.377 -22.495 1.00 3.30 H new ATOM 0 HB2 ASN A 52 0.599 13.938 -24.441 1.00 62.11 H new ATOM 0 HB3 ASN A 52 1.504 15.153 -25.322 1.00 62.11 H new ATOM 0 HD21 ASN A 52 3.313 13.214 -22.098 1.00 24.25 H new ATOM 0 HD22 ASN A 52 1.585 13.583 -22.112 1.00 24.25 H new ATOM 776 N LYS A 53 2.195 17.610 -24.166 1.00 51.52 N ATOM 777 CA LYS A 53 3.235 18.617 -24.043 1.00 63.12 C ATOM 778 C LYS A 53 2.718 19.775 -23.186 1.00 71.04 C ATOM 779 O LYS A 53 3.433 20.280 -22.322 1.00 34.03 O ATOM 780 CB LYS A 53 3.729 19.049 -25.425 1.00 51.14 C ATOM 781 CG LYS A 53 4.160 17.839 -26.256 1.00 72.33 C ATOM 782 CD LYS A 53 2.994 17.302 -27.090 1.00 61.33 C ATOM 783 CE LYS A 53 3.451 16.951 -28.507 1.00 25.12 C ATOM 784 NZ LYS A 53 2.333 17.106 -29.465 1.00 11.21 N1+ ATOM 0 H LYS A 53 1.764 17.552 -25.089 1.00 51.52 H new ATOM 0 HA LYS A 53 4.106 18.205 -23.533 1.00 63.12 H new ATOM 0 HB2 LYS A 53 2.938 19.589 -25.945 1.00 51.14 H new ATOM 0 HB3 LYS A 53 4.567 19.737 -25.317 1.00 51.14 H new ATOM 0 HG2 LYS A 53 4.983 18.120 -26.913 1.00 72.33 H new ATOM 0 HG3 LYS A 53 4.532 17.055 -25.597 1.00 72.33 H new ATOM 0 HD2 LYS A 53 2.575 16.418 -26.609 1.00 61.33 H new ATOM 0 HD3 LYS A 53 2.200 18.047 -27.134 1.00 61.33 H new ATOM 0 HE2 LYS A 53 4.280 17.596 -28.799 1.00 25.12 H new ATOM 0 HE3 LYS A 53 3.821 15.926 -28.533 1.00 25.12 H new ATOM 0 HZ1 LYS A 53 2.660 16.864 -30.422 1.00 11.21 H new ATOM 0 HZ2 LYS A 53 1.554 16.472 -29.195 1.00 11.21 H new ATOM 0 HZ3 LYS A 53 1.999 18.091 -29.452 1.00 11.21 H new ATOM 797 N ASN A 54 1.480 20.161 -23.455 1.00 23.11 N ATOM 798 CA ASN A 54 0.859 21.251 -22.719 1.00 62.43 C ATOM 799 C ASN A 54 1.218 21.128 -21.237 1.00 74.05 C ATOM 800 O ASN A 54 1.621 22.107 -20.610 1.00 24.23 O ATOM 801 CB ASN A 54 -0.665 21.199 -22.842 1.00 40.12 C ATOM 802 CG ASN A 54 -1.275 22.593 -22.685 1.00 73.51 C ATOM 803 OD1 ASN A 54 -1.186 23.225 -21.646 1.00 23.41 O ATOM 804 ND2 ASN A 54 -1.898 23.036 -23.774 1.00 32.23 N ATOM 0 H ASN A 54 0.890 19.739 -24.172 1.00 23.11 H new ATOM 0 HA ASN A 54 1.223 22.191 -23.135 1.00 62.43 H new ATOM 0 HB2 ASN A 54 -0.941 20.784 -23.811 1.00 40.12 H new ATOM 0 HB3 ASN A 54 -1.072 20.532 -22.082 1.00 40.12 H new ATOM 0 HD21 ASN A 54 -2.338 23.956 -23.771 1.00 32.23 H new ATOM 0 HD22 ASN A 54 -1.936 22.455 -24.612 1.00 32.23 H new ATOM 811 N LYS A 55 1.060 19.919 -20.720 1.00 72.24 N ATOM 812 CA LYS A 55 1.362 19.656 -19.323 1.00 1.14 C ATOM 813 C LYS A 55 2.668 20.360 -18.948 1.00 53.42 C ATOM 814 O LYS A 55 2.648 21.408 -18.304 1.00 12.22 O ATOM 815 CB LYS A 55 1.376 18.150 -19.052 1.00 73.04 C ATOM 816 CG LYS A 55 -0.037 17.630 -18.781 1.00 64.50 C ATOM 817 CD LYS A 55 -0.651 18.319 -17.561 1.00 75.50 C ATOM 818 CE LYS A 55 0.390 18.507 -16.456 1.00 64.34 C ATOM 819 NZ LYS A 55 -0.271 18.819 -15.169 1.00 3.42 N1+ ATOM 0 H LYS A 55 0.726 19.110 -21.244 1.00 72.24 H new ATOM 0 HA LYS A 55 0.582 20.065 -18.681 1.00 1.14 H new ATOM 0 HB2 LYS A 55 1.802 17.627 -19.908 1.00 73.04 H new ATOM 0 HB3 LYS A 55 2.017 17.937 -18.196 1.00 73.04 H new ATOM 0 HG2 LYS A 55 -0.665 17.802 -19.655 1.00 64.50 H new ATOM 0 HG3 LYS A 55 -0.007 16.553 -18.618 1.00 64.50 H new ATOM 0 HD2 LYS A 55 -1.057 19.288 -17.852 1.00 75.50 H new ATOM 0 HD3 LYS A 55 -1.484 17.725 -17.184 1.00 75.50 H new ATOM 0 HE2 LYS A 55 0.988 17.602 -16.354 1.00 64.34 H new ATOM 0 HE3 LYS A 55 1.073 19.312 -16.725 1.00 64.34 H new ATOM 0 HZ1 LYS A 55 0.376 19.372 -14.572 1.00 3.42 H new ATOM 0 HZ2 LYS A 55 -1.135 19.370 -15.347 1.00 3.42 H new ATOM 0 HZ3 LYS A 55 -0.519 17.934 -14.683 1.00 3.42 H new ATOM 832 N GLY A 56 3.770 19.757 -19.367 1.00 41.10 N ATOM 833 CA GLY A 56 5.082 20.313 -19.083 1.00 23.55 C ATOM 834 C GLY A 56 5.384 20.267 -17.583 1.00 73.03 C ATOM 835 O GLY A 56 5.739 21.281 -16.986 1.00 71.12 O ATOM 0 H GLY A 56 3.782 18.888 -19.901 1.00 41.10 H new ATOM 0 HA2 GLY A 56 5.843 19.755 -19.628 1.00 23.55 H new ATOM 0 HA3 GLY A 56 5.128 21.343 -19.436 1.00 23.55 H new ATOM 839 N ILE A 57 5.232 19.078 -17.017 1.00 34.25 N ATOM 840 CA ILE A 57 5.483 18.887 -15.599 1.00 4.20 C ATOM 841 C ILE A 57 6.472 17.734 -15.413 1.00 44.42 C ATOM 842 O ILE A 57 6.902 17.116 -16.386 1.00 10.04 O ATOM 843 CB ILE A 57 4.168 18.696 -14.843 1.00 10.34 C ATOM 844 CG1 ILE A 57 3.331 17.579 -15.470 1.00 23.30 C ATOM 845 CG2 ILE A 57 3.392 20.012 -14.751 1.00 35.13 C ATOM 846 CD1 ILE A 57 4.094 16.254 -15.468 1.00 51.13 C ATOM 0 H ILE A 57 4.938 18.238 -17.515 1.00 34.25 H new ATOM 0 HA ILE A 57 5.944 19.777 -15.170 1.00 4.20 H new ATOM 0 HB ILE A 57 4.402 18.388 -13.824 1.00 10.34 H new ATOM 0 HG12 ILE A 57 2.398 17.466 -14.918 1.00 23.30 H new ATOM 0 HG13 ILE A 57 3.066 17.849 -16.492 1.00 23.30 H new ATOM 0 HG21 ILE A 57 2.461 19.848 -14.209 1.00 35.13 H new ATOM 0 HG22 ILE A 57 3.993 20.753 -14.224 1.00 35.13 H new ATOM 0 HG23 ILE A 57 3.168 20.373 -15.755 1.00 35.13 H new ATOM 0 HD11 ILE A 57 3.476 15.478 -15.919 1.00 51.13 H new ATOM 0 HD12 ILE A 57 5.015 16.364 -16.041 1.00 51.13 H new ATOM 0 HD13 ILE A 57 4.336 15.975 -14.442 1.00 51.13 H new ATOM 858 N ILE A 58 6.805 17.480 -14.156 1.00 31.21 N ATOM 859 CA ILE A 58 7.736 16.413 -13.829 1.00 43.43 C ATOM 860 C ILE A 58 6.981 15.279 -13.131 1.00 60.14 C ATOM 861 O ILE A 58 6.795 15.309 -11.916 1.00 21.20 O ATOM 862 CB ILE A 58 8.914 16.957 -13.019 1.00 45.12 C ATOM 863 CG1 ILE A 58 9.580 18.130 -13.741 1.00 53.42 C ATOM 864 CG2 ILE A 58 9.912 15.847 -12.688 1.00 60.01 C ATOM 865 CD1 ILE A 58 9.976 17.743 -15.167 1.00 11.43 C ATOM 0 H ILE A 58 6.447 17.995 -13.352 1.00 31.21 H new ATOM 0 HA ILE A 58 8.170 15.996 -14.738 1.00 43.43 H new ATOM 0 HB ILE A 58 8.530 17.337 -12.072 1.00 45.12 H new ATOM 0 HG12 ILE A 58 8.898 18.980 -13.767 1.00 53.42 H new ATOM 0 HG13 ILE A 58 10.464 18.447 -13.188 1.00 53.42 H new ATOM 0 HG21 ILE A 58 10.739 16.261 -12.112 1.00 60.01 H new ATOM 0 HG22 ILE A 58 9.415 15.073 -12.104 1.00 60.01 H new ATOM 0 HG23 ILE A 58 10.295 15.414 -13.612 1.00 60.01 H new ATOM 0 HD11 ILE A 58 10.447 18.595 -15.658 1.00 11.43 H new ATOM 0 HD12 ILE A 58 10.677 16.909 -15.136 1.00 11.43 H new ATOM 0 HD13 ILE A 58 9.087 17.449 -15.725 1.00 11.43 H new ATOM 877 N TRP A 59 6.567 14.307 -13.930 1.00 42.03 N ATOM 878 CA TRP A 59 5.837 13.167 -13.405 1.00 53.42 C ATOM 879 C TRP A 59 6.568 12.673 -12.154 1.00 35.14 C ATOM 880 O TRP A 59 7.788 12.794 -12.056 1.00 11.40 O ATOM 881 CB TRP A 59 5.675 12.081 -14.470 1.00 61.43 C ATOM 882 CG TRP A 59 4.836 12.512 -15.675 1.00 4.33 C ATOM 883 CD1 TRP A 59 5.199 12.542 -16.964 1.00 71.34 C ATOM 884 CD2 TRP A 59 3.469 12.976 -15.649 1.00 13.24 C ATOM 885 NE1 TRP A 59 4.170 12.990 -17.769 1.00 20.21 N ATOM 886 CE2 TRP A 59 3.086 13.262 -16.943 1.00 13.32 C ATOM 887 CE3 TRP A 59 2.587 13.148 -14.569 1.00 30.40 C ATOM 888 CZ2 TRP A 59 1.813 13.738 -17.278 1.00 41.54 C ATOM 889 CZ3 TRP A 59 1.318 13.624 -14.919 1.00 15.13 C ATOM 890 CH2 TRP A 59 0.916 13.917 -16.217 1.00 21.05 C ATOM 0 H TRP A 59 6.724 14.286 -14.938 1.00 42.03 H new ATOM 0 HA TRP A 59 4.823 13.454 -13.126 1.00 53.42 H new ATOM 0 HB2 TRP A 59 6.662 11.777 -14.818 1.00 61.43 H new ATOM 0 HB3 TRP A 59 5.214 11.205 -14.014 1.00 61.43 H new ATOM 0 HD1 TRP A 59 6.174 12.252 -17.328 1.00 71.34 H new ATOM 0 HE1 TRP A 59 4.200 13.101 -18.783 1.00 20.21 H new ATOM 0 HE3 TRP A 59 2.866 12.930 -13.549 1.00 30.40 H new ATOM 0 HZ2 TRP A 59 1.537 13.956 -18.299 1.00 41.54 H new ATOM 0 HZ3 TRP A 59 0.601 13.774 -14.125 1.00 15.13 H new ATOM 0 HH2 TRP A 59 -0.083 14.281 -16.407 1.00 21.05 H new ATOM 901 N GLY A 60 5.791 12.125 -11.231 1.00 53.12 N ATOM 902 CA GLY A 60 6.349 11.613 -9.992 1.00 65.12 C ATOM 903 C GLY A 60 5.266 10.955 -9.133 1.00 54.35 C ATOM 904 O GLY A 60 4.530 10.092 -9.609 1.00 52.13 O ATOM 0 H GLY A 60 4.780 12.025 -11.317 1.00 53.12 H new ATOM 0 HA2 GLY A 60 7.132 10.888 -10.214 1.00 65.12 H new ATOM 0 HA3 GLY A 60 6.815 12.426 -9.436 1.00 65.12 H new ATOM 908 N GLU A 61 5.203 11.388 -7.883 1.00 1.21 N ATOM 909 CA GLU A 61 4.223 10.853 -6.954 1.00 74.52 C ATOM 910 C GLU A 61 2.928 11.664 -7.023 1.00 21.13 C ATOM 911 O GLU A 61 1.932 11.205 -7.578 1.00 72.12 O ATOM 912 CB GLU A 61 4.777 10.824 -5.528 1.00 44.23 C ATOM 913 CG GLU A 61 5.920 9.816 -5.404 1.00 1.31 C ATOM 914 CD GLU A 61 7.270 10.480 -5.686 1.00 23.15 C ATOM 915 OE1 GLU A 61 7.312 11.588 -6.243 1.00 64.15 O ATOM 916 OE2 GLU A 61 8.301 9.805 -5.303 1.00 43.33 O1- ATOM 0 H GLU A 61 5.815 12.104 -7.492 1.00 1.21 H new ATOM 0 HA GLU A 61 4.001 9.826 -7.243 1.00 74.52 H new ATOM 0 HB2 GLU A 61 5.132 11.817 -5.252 1.00 44.23 H new ATOM 0 HB3 GLU A 61 3.981 10.564 -4.830 1.00 44.23 H new ATOM 0 HG2 GLU A 61 5.924 9.387 -4.402 1.00 1.31 H new ATOM 0 HG3 GLU A 61 5.762 8.994 -6.102 1.00 1.31 H new ATOM 924 N ASP A 62 2.983 12.857 -6.449 1.00 52.34 N ATOM 925 CA ASP A 62 1.827 13.737 -6.438 1.00 22.22 C ATOM 926 C ASP A 62 1.376 13.998 -7.878 1.00 44.15 C ATOM 927 O ASP A 62 0.196 13.866 -8.195 1.00 22.13 O ATOM 928 CB ASP A 62 2.166 15.084 -5.798 1.00 1.41 C ATOM 929 CG ASP A 62 2.072 15.118 -4.271 1.00 52.20 C ATOM 930 OD1 ASP A 62 2.999 14.695 -3.565 1.00 2.01 O ATOM 931 OD2 ASP A 62 0.974 15.608 -3.804 1.00 21.24 O1- ATOM 0 H ASP A 62 3.811 13.235 -5.988 1.00 52.34 H new ATOM 0 HA ASP A 62 1.040 13.252 -5.861 1.00 22.22 H new ATOM 0 HB2 ASP A 62 3.178 15.364 -6.091 1.00 1.41 H new ATOM 0 HB3 ASP A 62 1.496 15.841 -6.205 1.00 1.41 H new ATOM 937 N THR A 63 2.341 14.362 -8.708 1.00 72.52 N ATOM 938 CA THR A 63 2.059 14.642 -10.106 1.00 21.51 C ATOM 939 C THR A 63 1.178 13.543 -10.703 1.00 21.32 C ATOM 940 O THR A 63 0.464 13.775 -11.677 1.00 40.52 O ATOM 941 CB THR A 63 3.394 14.813 -10.834 1.00 0.41 C ATOM 942 OG1 THR A 63 4.238 13.825 -10.248 1.00 52.45 O ATOM 943 CG2 THR A 63 4.080 16.137 -10.494 1.00 31.44 C ATOM 0 H THR A 63 3.319 14.470 -8.440 1.00 72.52 H new ATOM 0 HA THR A 63 1.492 15.566 -10.217 1.00 21.51 H new ATOM 0 HB THR A 63 3.231 14.754 -11.910 1.00 0.41 H new ATOM 0 HG1 THR A 63 5.114 14.218 -10.051 1.00 52.45 H new ATOM 0 HG21 THR A 63 5.023 16.208 -11.037 1.00 31.44 H new ATOM 0 HG22 THR A 63 3.433 16.966 -10.780 1.00 31.44 H new ATOM 0 HG23 THR A 63 4.274 16.182 -9.422 1.00 31.44 H new ATOM 951 N LEU A 64 1.259 12.369 -10.094 1.00 13.22 N ATOM 952 CA LEU A 64 0.478 11.232 -10.552 1.00 63.53 C ATOM 953 C LEU A 64 -0.808 11.136 -9.728 1.00 64.34 C ATOM 954 O LEU A 64 -1.879 10.874 -10.271 1.00 55.10 O ATOM 955 CB LEU A 64 1.323 9.957 -10.527 1.00 44.42 C ATOM 956 CG LEU A 64 2.374 9.826 -11.632 1.00 60.21 C ATOM 957 CD1 LEU A 64 3.248 8.590 -11.413 1.00 64.04 C ATOM 958 CD2 LEU A 64 1.718 9.827 -13.014 1.00 52.11 C ATOM 0 H LEU A 64 1.854 12.180 -9.287 1.00 13.22 H new ATOM 0 HA LEU A 64 0.180 11.368 -11.592 1.00 63.53 H new ATOM 0 HB2 LEU A 64 1.829 9.899 -9.563 1.00 44.42 H new ATOM 0 HB3 LEU A 64 0.653 9.100 -10.587 1.00 44.42 H new ATOM 0 HG LEU A 64 3.029 10.696 -11.586 1.00 60.21 H new ATOM 0 HD11 LEU A 64 3.986 8.520 -12.212 1.00 64.04 H new ATOM 0 HD12 LEU A 64 3.758 8.671 -10.453 1.00 64.04 H new ATOM 0 HD13 LEU A 64 2.623 7.697 -11.418 1.00 64.04 H new ATOM 0 HD21 LEU A 64 2.486 9.733 -13.781 1.00 52.11 H new ATOM 0 HD22 LEU A 64 1.026 8.988 -13.089 1.00 52.11 H new ATOM 0 HD23 LEU A 64 1.174 10.761 -13.158 1.00 52.11 H new ATOM 970 N MET A 65 -0.657 11.352 -8.430 1.00 33.24 N ATOM 971 CA MET A 65 -1.792 11.293 -7.525 1.00 54.13 C ATOM 972 C MET A 65 -2.862 12.314 -7.919 1.00 25.33 C ATOM 973 O MET A 65 -3.997 12.241 -7.452 1.00 22.02 O ATOM 974 CB MET A 65 -1.321 11.573 -6.096 1.00 42.51 C ATOM 975 CG MET A 65 -0.394 10.463 -5.597 1.00 50.02 C ATOM 976 SD MET A 65 -0.734 10.109 -3.881 1.00 13.13 S ATOM 977 CE MET A 65 -2.265 9.207 -4.047 1.00 15.21 C ATOM 0 H MET A 65 0.234 11.568 -7.983 1.00 33.24 H new ATOM 0 HA MET A 65 -2.228 10.296 -7.585 1.00 54.13 H new ATOM 0 HB2 MET A 65 -0.800 12.530 -6.062 1.00 42.51 H new ATOM 0 HB3 MET A 65 -2.183 11.656 -5.435 1.00 42.51 H new ATOM 0 HG2 MET A 65 -0.534 9.564 -6.197 1.00 50.02 H new ATOM 0 HG3 MET A 65 0.646 10.766 -5.715 1.00 50.02 H new ATOM 0 HE1 MET A 65 -2.772 9.170 -3.083 1.00 15.21 H new ATOM 0 HE2 MET A 65 -2.905 9.707 -4.774 1.00 15.21 H new ATOM 0 HE3 MET A 65 -2.055 8.192 -4.385 1.00 15.21 H new ATOM 987 N GLU A 66 -2.461 13.242 -8.776 1.00 74.14 N ATOM 988 CA GLU A 66 -3.371 14.275 -9.238 1.00 73.33 C ATOM 989 C GLU A 66 -3.805 13.996 -10.679 1.00 2.43 C ATOM 990 O GLU A 66 -4.885 14.409 -11.097 1.00 72.31 O ATOM 991 CB GLU A 66 -2.734 15.661 -9.118 1.00 53.20 C ATOM 992 CG GLU A 66 -3.797 16.736 -8.880 1.00 12.14 C ATOM 993 CD GLU A 66 -4.105 16.882 -7.389 1.00 45.11 C ATOM 994 OE1 GLU A 66 -5.281 16.897 -6.997 1.00 41.11 O ATOM 995 OE2 GLU A 66 -3.069 16.982 -6.626 1.00 22.52 O1- ATOM 0 H GLU A 66 -1.519 13.299 -9.162 1.00 74.14 H new ATOM 0 HA GLU A 66 -4.257 14.261 -8.603 1.00 73.33 H new ATOM 0 HB2 GLU A 66 -2.017 15.666 -8.297 1.00 53.20 H new ATOM 0 HB3 GLU A 66 -2.178 15.889 -10.027 1.00 53.20 H new ATOM 0 HG2 GLU A 66 -3.450 17.690 -9.278 1.00 12.14 H new ATOM 0 HG3 GLU A 66 -4.708 16.477 -9.420 1.00 12.14 H new ATOM 1003 N TYR A 67 -2.940 13.295 -11.397 1.00 23.00 N ATOM 1004 CA TYR A 67 -3.221 12.954 -12.783 1.00 3.25 C ATOM 1005 C TYR A 67 -4.050 11.672 -12.875 1.00 54.14 C ATOM 1006 O TYR A 67 -5.173 11.689 -13.376 1.00 20.25 O ATOM 1007 CB TYR A 67 -1.860 12.717 -13.441 1.00 71.14 C ATOM 1008 CG TYR A 67 -1.942 12.021 -14.802 1.00 24.31 C ATOM 1009 CD1 TYR A 67 -2.344 12.729 -15.916 1.00 40.42 C ATOM 1010 CD2 TYR A 67 -1.613 10.685 -14.914 1.00 64.21 C ATOM 1011 CE1 TYR A 67 -2.420 12.074 -17.196 1.00 20.05 C ATOM 1012 CE2 TYR A 67 -1.688 10.031 -16.194 1.00 44.34 C ATOM 1013 CZ TYR A 67 -2.089 10.757 -17.272 1.00 2.03 C ATOM 1014 OH TYR A 67 -2.161 10.138 -18.481 1.00 60.35 O ATOM 0 H TYR A 67 -2.045 12.954 -11.046 1.00 23.00 H new ATOM 0 HA TYR A 67 -3.788 13.749 -13.268 1.00 3.25 H new ATOM 0 HB2 TYR A 67 -1.355 13.675 -13.564 1.00 71.14 H new ATOM 0 HB3 TYR A 67 -1.244 12.115 -12.773 1.00 71.14 H new ATOM 0 HD1 TYR A 67 -2.602 13.774 -15.828 1.00 40.42 H new ATOM 0 HD2 TYR A 67 -1.300 10.131 -14.042 1.00 64.21 H new ATOM 0 HE1 TYR A 67 -2.733 12.616 -18.076 1.00 20.05 H new ATOM 0 HE2 TYR A 67 -1.432 8.987 -16.296 1.00 44.34 H new ATOM 0 HH TYR A 67 -2.372 9.190 -18.351 1.00 60.35 H new ATOM 1024 N LEU A 68 -3.465 10.590 -12.383 1.00 23.24 N ATOM 1025 CA LEU A 68 -4.135 9.301 -12.404 1.00 1.14 C ATOM 1026 C LEU A 68 -5.564 9.466 -11.883 1.00 70.03 C ATOM 1027 O LEU A 68 -6.502 8.903 -12.445 1.00 54.01 O ATOM 1028 CB LEU A 68 -3.318 8.259 -11.637 1.00 71.15 C ATOM 1029 CG LEU A 68 -1.932 7.943 -12.204 1.00 40.05 C ATOM 1030 CD1 LEU A 68 -1.258 6.822 -11.412 1.00 22.43 C ATOM 1031 CD2 LEU A 68 -2.013 7.622 -13.698 1.00 54.34 C ATOM 0 H LEU A 68 -2.534 10.580 -11.967 1.00 23.24 H new ATOM 0 HA LEU A 68 -4.208 8.926 -13.425 1.00 1.14 H new ATOM 0 HB2 LEU A 68 -3.199 8.604 -10.610 1.00 71.15 H new ATOM 0 HB3 LEU A 68 -3.892 7.333 -11.597 1.00 71.15 H new ATOM 0 HG LEU A 68 -1.308 8.830 -12.098 1.00 40.05 H new ATOM 0 HD11 LEU A 68 -0.275 6.617 -11.836 1.00 22.43 H new ATOM 0 HD12 LEU A 68 -1.148 7.127 -10.371 1.00 22.43 H new ATOM 0 HD13 LEU A 68 -1.870 5.921 -11.464 1.00 22.43 H new ATOM 0 HD21 LEU A 68 -1.015 7.401 -14.077 1.00 54.34 H new ATOM 0 HD22 LEU A 68 -2.659 6.757 -13.850 1.00 54.34 H new ATOM 0 HD23 LEU A 68 -2.423 8.479 -14.233 1.00 54.34 H new ATOM 1043 N GLU A 69 -5.685 10.240 -10.815 1.00 20.13 N ATOM 1044 CA GLU A 69 -6.984 10.486 -10.212 1.00 44.21 C ATOM 1045 C GLU A 69 -7.955 11.044 -11.254 1.00 21.20 C ATOM 1046 O GLU A 69 -9.125 10.663 -11.285 1.00 32.34 O ATOM 1047 CB GLU A 69 -6.862 11.431 -9.014 1.00 23.33 C ATOM 1048 CG GLU A 69 -8.235 11.960 -8.591 1.00 33.31 C ATOM 1049 CD GLU A 69 -8.171 12.599 -7.203 1.00 75.21 C ATOM 1050 OE1 GLU A 69 -7.082 12.712 -6.621 1.00 44.32 O ATOM 1051 OE2 GLU A 69 -9.307 12.986 -6.728 1.00 54.32 O1- ATOM 0 H GLU A 69 -4.905 10.705 -10.351 1.00 20.13 H new ATOM 0 HA GLU A 69 -7.379 9.538 -9.846 1.00 44.21 H new ATOM 0 HB2 GLU A 69 -6.397 10.907 -8.179 1.00 23.33 H new ATOM 0 HB3 GLU A 69 -6.210 12.266 -9.270 1.00 23.33 H new ATOM 0 HG2 GLU A 69 -8.586 12.693 -9.317 1.00 33.31 H new ATOM 0 HG3 GLU A 69 -8.958 11.144 -8.587 1.00 33.31 H new ATOM 1059 N ASN A 70 -7.436 11.939 -12.082 1.00 12.20 N ATOM 1060 CA ASN A 70 -8.243 12.553 -13.122 1.00 10.35 C ATOM 1061 C ASN A 70 -7.329 13.052 -14.243 1.00 50.13 C ATOM 1062 O ASN A 70 -6.966 14.226 -14.276 1.00 4.21 O ATOM 1063 CB ASN A 70 -9.023 13.752 -12.579 1.00 54.31 C ATOM 1064 CG ASN A 70 -10.405 13.327 -12.081 1.00 33.25 C ATOM 1065 OD1 ASN A 70 -10.799 12.175 -12.168 1.00 62.01 O ATOM 1066 ND2 ASN A 70 -11.118 14.318 -11.554 1.00 64.01 N ATOM 0 H ASN A 70 -6.466 12.254 -12.053 1.00 12.20 H new ATOM 0 HA ASN A 70 -8.944 11.804 -13.491 1.00 10.35 H new ATOM 0 HB2 ASN A 70 -8.465 14.214 -11.765 1.00 54.31 H new ATOM 0 HB3 ASN A 70 -9.130 14.505 -13.360 1.00 54.31 H new ATOM 0 HD21 ASN A 70 -12.054 14.136 -11.192 1.00 64.01 H new ATOM 0 HD22 ASN A 70 -10.729 15.260 -11.512 1.00 64.01 H new ATOM 1073 N PRO A 71 -6.974 12.110 -15.157 1.00 2.03 N ATOM 1074 CA PRO A 71 -6.109 12.441 -16.276 1.00 62.33 C ATOM 1075 C PRO A 71 -6.869 13.236 -17.340 1.00 21.13 C ATOM 1076 O PRO A 71 -6.337 14.191 -17.905 1.00 13.34 O ATOM 1077 CB PRO A 71 -5.596 11.105 -16.788 1.00 51.50 C ATOM 1078 CG PRO A 71 -6.548 10.056 -16.238 1.00 20.32 C ATOM 1079 CD PRO A 71 -7.385 10.709 -15.149 1.00 43.43 C ATOM 0 HA PRO A 71 -5.279 13.087 -15.988 1.00 62.33 H new ATOM 0 HB2 PRO A 71 -5.579 11.084 -17.878 1.00 51.50 H new ATOM 0 HB3 PRO A 71 -4.576 10.923 -16.450 1.00 51.50 H new ATOM 0 HG2 PRO A 71 -7.188 9.669 -17.031 1.00 20.32 H new ATOM 0 HG3 PRO A 71 -5.992 9.209 -15.836 1.00 20.32 H new ATOM 0 HD2 PRO A 71 -8.451 10.608 -15.354 1.00 43.43 H new ATOM 0 HD3 PRO A 71 -7.202 10.248 -14.178 1.00 43.43 H new ATOM 1087 N LYS A 72 -8.101 12.813 -17.580 1.00 52.22 N ATOM 1088 CA LYS A 72 -8.939 13.474 -18.566 1.00 43.01 C ATOM 1089 C LYS A 72 -8.945 14.981 -18.298 1.00 54.30 C ATOM 1090 O LYS A 72 -9.141 15.777 -19.215 1.00 52.53 O ATOM 1091 CB LYS A 72 -10.336 12.849 -18.587 1.00 3.34 C ATOM 1092 CG LYS A 72 -11.113 13.201 -17.316 1.00 13.21 C ATOM 1093 CD LYS A 72 -12.203 12.165 -17.036 1.00 21.22 C ATOM 1094 CE LYS A 72 -13.391 12.348 -17.983 1.00 74.53 C ATOM 1095 NZ LYS A 72 -14.614 11.753 -17.399 1.00 65.43 N1+ ATOM 0 H LYS A 72 -8.539 12.021 -17.109 1.00 52.22 H new ATOM 0 HA LYS A 72 -8.534 13.329 -19.567 1.00 43.01 H new ATOM 0 HB2 LYS A 72 -10.883 13.202 -19.461 1.00 3.34 H new ATOM 0 HB3 LYS A 72 -10.253 11.766 -18.678 1.00 3.34 H new ATOM 0 HG2 LYS A 72 -10.428 13.252 -16.469 1.00 13.21 H new ATOM 0 HG3 LYS A 72 -11.563 14.188 -17.422 1.00 13.21 H new ATOM 0 HD2 LYS A 72 -11.794 11.161 -17.151 1.00 21.22 H new ATOM 0 HD3 LYS A 72 -12.539 12.256 -16.003 1.00 21.22 H new ATOM 0 HE2 LYS A 72 -13.551 13.409 -18.175 1.00 74.53 H new ATOM 0 HE3 LYS A 72 -13.174 11.880 -18.943 1.00 74.53 H new ATOM 0 HZ1 LYS A 72 -15.411 11.885 -18.054 1.00 65.43 H new ATOM 0 HZ2 LYS A 72 -14.463 10.737 -17.238 1.00 65.43 H new ATOM 0 HZ3 LYS A 72 -14.828 12.218 -16.494 1.00 65.43 H new ATOM 1108 N LYS A 73 -8.726 15.326 -17.038 1.00 54.43 N ATOM 1109 CA LYS A 73 -8.701 16.723 -16.638 1.00 14.10 C ATOM 1110 C LYS A 73 -7.259 17.233 -16.670 1.00 65.14 C ATOM 1111 O LYS A 73 -6.939 18.150 -17.424 1.00 73.42 O ATOM 1112 CB LYS A 73 -9.388 16.903 -15.282 1.00 44.31 C ATOM 1113 CG LYS A 73 -10.743 16.194 -15.256 1.00 44.45 C ATOM 1114 CD LYS A 73 -11.704 16.885 -14.285 1.00 21.13 C ATOM 1115 CE LYS A 73 -13.105 16.275 -14.374 1.00 32.30 C ATOM 1116 NZ LYS A 73 -13.182 15.034 -13.571 1.00 11.51 N1+ ATOM 0 H LYS A 73 -8.564 14.662 -16.280 1.00 54.43 H new ATOM 0 HA LYS A 73 -9.269 17.332 -17.341 1.00 14.10 H new ATOM 0 HB2 LYS A 73 -8.751 16.506 -14.492 1.00 44.31 H new ATOM 0 HB3 LYS A 73 -9.525 17.965 -15.078 1.00 44.31 H new ATOM 0 HG2 LYS A 73 -11.174 16.188 -16.257 1.00 44.45 H new ATOM 0 HG3 LYS A 73 -10.608 15.153 -14.961 1.00 44.45 H new ATOM 0 HD2 LYS A 73 -11.327 16.792 -13.267 1.00 21.13 H new ATOM 0 HD3 LYS A 73 -11.752 17.950 -14.511 1.00 21.13 H new ATOM 0 HE2 LYS A 73 -13.844 16.993 -14.017 1.00 32.30 H new ATOM 0 HE3 LYS A 73 -13.348 16.058 -15.414 1.00 32.30 H new ATOM 0 HZ1 LYS A 73 -14.035 14.502 -13.836 1.00 11.51 H new ATOM 0 HZ2 LYS A 73 -12.340 14.451 -13.752 1.00 11.51 H new ATOM 0 HZ3 LYS A 73 -13.225 15.276 -12.561 1.00 11.51 H new ATOM 1129 N TYR A 74 -6.429 16.618 -15.841 1.00 0.35 N ATOM 1130 CA TYR A 74 -5.028 16.998 -15.765 1.00 13.35 C ATOM 1131 C TYR A 74 -4.480 17.350 -17.149 1.00 21.32 C ATOM 1132 O TYR A 74 -3.877 18.406 -17.332 1.00 50.24 O ATOM 1133 CB TYR A 74 -4.286 15.771 -15.232 1.00 41.13 C ATOM 1134 CG TYR A 74 -2.950 16.095 -14.562 1.00 75.44 C ATOM 1135 CD1 TYR A 74 -2.924 16.559 -13.262 1.00 25.24 C ATOM 1136 CD2 TYR A 74 -1.769 15.923 -15.256 1.00 53.12 C ATOM 1137 CE1 TYR A 74 -1.666 16.864 -12.631 1.00 2.04 C ATOM 1138 CE2 TYR A 74 -0.512 16.227 -14.624 1.00 44.42 C ATOM 1139 CZ TYR A 74 -0.523 16.683 -13.343 1.00 54.11 C ATOM 1140 OH TYR A 74 0.666 16.971 -12.748 1.00 35.30 O ATOM 0 H TYR A 74 -6.699 15.859 -15.216 1.00 0.35 H new ATOM 0 HA TYR A 74 -4.902 17.872 -15.126 1.00 13.35 H new ATOM 0 HB2 TYR A 74 -4.925 15.256 -14.515 1.00 41.13 H new ATOM 0 HB3 TYR A 74 -4.109 15.080 -16.056 1.00 41.13 H new ATOM 0 HD1 TYR A 74 -3.847 16.693 -12.718 1.00 25.24 H new ATOM 0 HD2 TYR A 74 -1.788 15.560 -16.273 1.00 53.12 H new ATOM 0 HE1 TYR A 74 -1.632 17.228 -11.615 1.00 2.04 H new ATOM 0 HE2 TYR A 74 0.419 16.096 -15.155 1.00 44.42 H new ATOM 0 HH TYR A 74 1.365 16.392 -13.117 1.00 35.30 H new ATOM 1150 N ILE A 75 -4.709 16.444 -18.089 1.00 53.34 N ATOM 1151 CA ILE A 75 -4.245 16.646 -19.452 1.00 45.04 C ATOM 1152 C ILE A 75 -5.452 16.761 -20.384 1.00 31.42 C ATOM 1153 O ILE A 75 -5.930 15.759 -20.913 1.00 1.32 O ATOM 1154 CB ILE A 75 -3.261 15.544 -19.851 1.00 12.32 C ATOM 1155 CG1 ILE A 75 -2.355 15.165 -18.678 1.00 74.51 C ATOM 1156 CG2 ILE A 75 -2.457 15.949 -21.088 1.00 35.11 C ATOM 1157 CD1 ILE A 75 -1.226 14.241 -19.133 1.00 44.21 C ATOM 0 H ILE A 75 -5.209 15.569 -17.934 1.00 53.34 H new ATOM 0 HA ILE A 75 -3.690 17.581 -19.532 1.00 45.04 H new ATOM 0 HB ILE A 75 -3.834 14.655 -20.115 1.00 12.32 H new ATOM 0 HG12 ILE A 75 -1.934 16.067 -18.233 1.00 74.51 H new ATOM 0 HG13 ILE A 75 -2.943 14.672 -17.904 1.00 74.51 H new ATOM 0 HG21 ILE A 75 -1.765 15.149 -21.350 1.00 35.11 H new ATOM 0 HG22 ILE A 75 -3.137 16.129 -21.921 1.00 35.11 H new ATOM 0 HG23 ILE A 75 -1.895 16.859 -20.875 1.00 35.11 H new ATOM 0 HD11 ILE A 75 -0.597 13.987 -18.280 1.00 44.21 H new ATOM 0 HD12 ILE A 75 -1.649 13.330 -19.555 1.00 44.21 H new ATOM 0 HD13 ILE A 75 -0.625 14.746 -19.889 1.00 44.21 H new ATOM 1169 N PRO A 76 -5.921 18.025 -20.563 1.00 61.33 N ATOM 1170 CA PRO A 76 -7.063 18.284 -21.424 1.00 71.30 C ATOM 1171 C PRO A 76 -6.672 18.183 -22.899 1.00 33.42 C ATOM 1172 O PRO A 76 -6.019 19.079 -23.434 1.00 1.33 O ATOM 1173 CB PRO A 76 -7.546 19.671 -21.029 1.00 24.03 C ATOM 1174 CG PRO A 76 -6.385 20.324 -20.297 1.00 10.34 C ATOM 1175 CD PRO A 76 -5.380 19.235 -19.953 1.00 71.25 C ATOM 0 HA PRO A 76 -7.859 17.550 -21.300 1.00 71.30 H new ATOM 0 HB2 PRO A 76 -7.829 20.251 -21.907 1.00 24.03 H new ATOM 0 HB3 PRO A 76 -8.427 19.610 -20.389 1.00 24.03 H new ATOM 0 HG2 PRO A 76 -5.921 21.088 -20.921 1.00 10.34 H new ATOM 0 HG3 PRO A 76 -6.735 20.821 -19.392 1.00 10.34 H new ATOM 0 HD2 PRO A 76 -4.391 19.469 -20.348 1.00 71.25 H new ATOM 0 HD3 PRO A 76 -5.274 19.121 -18.874 1.00 71.25 H new ATOM 1183 N GLY A 77 -7.088 17.087 -23.515 1.00 72.13 N ATOM 1184 CA GLY A 77 -6.789 16.858 -24.919 1.00 33.14 C ATOM 1185 C GLY A 77 -6.196 15.464 -25.134 1.00 34.12 C ATOM 1186 O GLY A 77 -6.012 15.032 -26.270 1.00 30.24 O ATOM 0 H GLY A 77 -7.630 16.347 -23.068 1.00 72.13 H new ATOM 0 HA2 GLY A 77 -7.698 16.965 -25.510 1.00 33.14 H new ATOM 0 HA3 GLY A 77 -6.088 17.614 -25.273 1.00 33.14 H new ATOM 1190 N THR A 78 -5.912 14.801 -24.023 1.00 72.54 N ATOM 1191 CA THR A 78 -5.342 13.465 -24.074 1.00 22.21 C ATOM 1192 C THR A 78 -6.384 12.460 -24.573 1.00 2.52 C ATOM 1193 O THR A 78 -7.574 12.604 -24.294 1.00 4.33 O ATOM 1194 CB THR A 78 -4.791 13.131 -22.687 1.00 14.31 C ATOM 1195 OG1 THR A 78 -4.421 11.759 -22.781 1.00 2.22 O ATOM 1196 CG2 THR A 78 -5.875 13.151 -21.607 1.00 64.23 C ATOM 0 H THR A 78 -6.066 15.164 -23.082 1.00 72.54 H new ATOM 0 HA THR A 78 -4.518 13.414 -24.786 1.00 22.21 H new ATOM 0 HB THR A 78 -4.006 13.841 -22.428 1.00 14.31 H new ATOM 0 HG1 THR A 78 -3.764 11.549 -22.084 1.00 2.22 H new ATOM 0 HG21 THR A 78 -5.431 12.907 -20.642 1.00 64.23 H new ATOM 0 HG22 THR A 78 -6.324 14.143 -21.560 1.00 64.23 H new ATOM 0 HG23 THR A 78 -6.643 12.417 -21.849 1.00 64.23 H new ATOM 1204 N LYS A 79 -5.899 11.465 -25.300 1.00 44.33 N ATOM 1205 CA LYS A 79 -6.773 10.437 -25.839 1.00 42.52 C ATOM 1206 C LYS A 79 -6.723 9.205 -24.934 1.00 41.14 C ATOM 1207 O LYS A 79 -7.107 8.111 -25.345 1.00 0.42 O ATOM 1208 CB LYS A 79 -6.418 10.143 -27.297 1.00 10.55 C ATOM 1209 CG LYS A 79 -5.048 9.468 -27.404 1.00 62.22 C ATOM 1210 CD LYS A 79 -4.341 9.864 -28.703 1.00 44.22 C ATOM 1211 CE LYS A 79 -2.821 9.802 -28.539 1.00 74.45 C ATOM 1212 NZ LYS A 79 -2.357 8.397 -28.531 1.00 73.00 N1+ ATOM 0 H LYS A 79 -4.912 11.348 -25.529 1.00 44.33 H new ATOM 0 HA LYS A 79 -7.806 10.783 -25.850 1.00 42.52 H new ATOM 0 HB2 LYS A 79 -7.180 9.500 -27.738 1.00 10.55 H new ATOM 0 HB3 LYS A 79 -6.415 11.071 -27.868 1.00 10.55 H new ATOM 0 HG2 LYS A 79 -4.432 9.750 -26.550 1.00 62.22 H new ATOM 0 HG3 LYS A 79 -5.168 8.385 -27.367 1.00 62.22 H new ATOM 0 HD2 LYS A 79 -4.651 9.198 -29.508 1.00 44.22 H new ATOM 0 HD3 LYS A 79 -4.639 10.872 -28.991 1.00 44.22 H new ATOM 0 HE2 LYS A 79 -2.339 10.346 -29.352 1.00 74.45 H new ATOM 0 HE3 LYS A 79 -2.529 10.293 -27.610 1.00 74.45 H new ATOM 0 HZ1 LYS A 79 -1.388 8.353 -28.155 1.00 73.00 H new ATOM 0 HZ2 LYS A 79 -2.987 7.827 -27.932 1.00 73.00 H new ATOM 0 HZ3 LYS A 79 -2.369 8.022 -29.501 1.00 73.00 H new ATOM 1225 N MET A 80 -6.246 9.423 -23.717 1.00 72.20 N ATOM 1226 CA MET A 80 -6.141 8.344 -22.749 1.00 50.41 C ATOM 1227 C MET A 80 -7.438 8.194 -21.952 1.00 72.11 C ATOM 1228 O MET A 80 -7.597 8.808 -20.897 1.00 14.12 O ATOM 1229 CB MET A 80 -4.982 8.628 -21.792 1.00 3.55 C ATOM 1230 CG MET A 80 -4.965 7.622 -20.638 1.00 30.15 C ATOM 1231 SD MET A 80 -3.564 7.934 -19.578 1.00 1.13 S ATOM 1232 CE MET A 80 -4.371 7.925 -17.986 1.00 62.42 C ATOM 0 H MET A 80 -5.928 10.331 -23.379 1.00 72.20 H new ATOM 0 HA MET A 80 -5.959 7.414 -23.288 1.00 50.41 H new ATOM 0 HB2 MET A 80 -4.038 8.581 -22.334 1.00 3.55 H new ATOM 0 HB3 MET A 80 -5.072 9.640 -21.396 1.00 3.55 H new ATOM 0 HG2 MET A 80 -5.889 7.698 -20.065 1.00 30.15 H new ATOM 0 HG3 MET A 80 -4.916 6.606 -21.031 1.00 30.15 H new ATOM 0 HE1 MET A 80 -3.661 8.228 -17.217 1.00 62.42 H new ATOM 0 HE2 MET A 80 -5.211 8.620 -18.000 1.00 62.42 H new ATOM 0 HE3 MET A 80 -4.735 6.921 -17.768 1.00 62.42 H new ATOM 1242 N ILE A 81 -8.332 7.376 -22.486 1.00 13.21 N ATOM 1243 CA ILE A 81 -9.610 7.138 -21.836 1.00 23.44 C ATOM 1244 C ILE A 81 -9.429 6.097 -20.730 1.00 45.24 C ATOM 1245 O ILE A 81 -9.422 4.897 -20.998 1.00 72.32 O ATOM 1246 CB ILE A 81 -10.674 6.761 -22.868 1.00 15.12 C ATOM 1247 CG1 ILE A 81 -10.730 7.791 -23.999 1.00 34.32 C ATOM 1248 CG2 ILE A 81 -12.038 6.564 -22.204 1.00 72.31 C ATOM 1249 CD1 ILE A 81 -11.216 9.146 -23.483 1.00 54.13 C ATOM 0 H ILE A 81 -8.197 6.870 -23.361 1.00 13.21 H new ATOM 0 HA ILE A 81 -9.971 8.050 -21.360 1.00 23.44 H new ATOM 0 HB ILE A 81 -10.393 5.807 -23.314 1.00 15.12 H new ATOM 0 HG12 ILE A 81 -9.741 7.901 -24.445 1.00 34.32 H new ATOM 0 HG13 ILE A 81 -11.397 7.437 -24.785 1.00 34.32 H new ATOM 0 HG21 ILE A 81 -12.776 6.297 -22.961 1.00 72.31 H new ATOM 0 HG22 ILE A 81 -11.971 5.766 -21.465 1.00 72.31 H new ATOM 0 HG23 ILE A 81 -12.341 7.489 -21.713 1.00 72.31 H new ATOM 0 HD11 ILE A 81 -11.246 9.859 -24.307 1.00 54.13 H new ATOM 0 HD12 ILE A 81 -12.215 9.037 -23.060 1.00 54.13 H new ATOM 0 HD13 ILE A 81 -10.534 9.509 -22.714 1.00 54.13 H new ATOM 1261 N PHE A 82 -9.289 6.594 -19.510 1.00 75.01 N ATOM 1262 CA PHE A 82 -9.109 5.721 -18.362 1.00 45.32 C ATOM 1263 C PHE A 82 -10.251 5.894 -17.358 1.00 15.33 C ATOM 1264 O PHE A 82 -11.086 6.784 -17.508 1.00 42.22 O ATOM 1265 CB PHE A 82 -7.794 6.126 -17.695 1.00 14.43 C ATOM 1266 CG PHE A 82 -7.471 5.335 -16.425 1.00 45.43 C ATOM 1267 CD1 PHE A 82 -6.794 4.158 -16.512 1.00 71.04 C ATOM 1268 CD2 PHE A 82 -7.861 5.807 -15.212 1.00 11.34 C ATOM 1269 CE1 PHE A 82 -6.494 3.424 -15.334 1.00 71.25 C ATOM 1270 CE2 PHE A 82 -7.561 5.073 -14.034 1.00 13.13 C ATOM 1271 CZ PHE A 82 -6.885 3.897 -14.119 1.00 22.42 C ATOM 0 H PHE A 82 -9.297 7.590 -19.291 1.00 75.01 H new ATOM 0 HA PHE A 82 -9.098 4.680 -18.684 1.00 45.32 H new ATOM 0 HB2 PHE A 82 -6.981 5.995 -18.409 1.00 14.43 H new ATOM 0 HB3 PHE A 82 -7.835 7.187 -17.449 1.00 14.43 H new ATOM 0 HD1 PHE A 82 -6.485 3.782 -17.476 1.00 71.04 H new ATOM 0 HD2 PHE A 82 -8.399 6.741 -15.144 1.00 11.34 H new ATOM 0 HE1 PHE A 82 -5.956 2.490 -15.402 1.00 71.25 H new ATOM 0 HE2 PHE A 82 -7.870 5.449 -13.070 1.00 13.13 H new ATOM 0 HZ PHE A 82 -6.658 3.338 -13.223 1.00 22.42 H new ATOM 1281 N VAL A 83 -10.251 5.026 -16.356 1.00 43.41 N ATOM 1282 CA VAL A 83 -11.277 5.071 -15.328 1.00 44.03 C ATOM 1283 C VAL A 83 -10.681 5.658 -14.046 1.00 4.21 C ATOM 1284 O VAL A 83 -10.439 4.933 -13.082 1.00 54.11 O ATOM 1285 CB VAL A 83 -11.877 3.678 -15.126 1.00 25.21 C ATOM 1286 CG1 VAL A 83 -13.138 3.745 -14.263 1.00 45.31 C ATOM 1287 CG2 VAL A 83 -12.165 3.006 -16.469 1.00 35.41 C ATOM 0 H VAL A 83 -9.557 4.288 -16.235 1.00 43.41 H new ATOM 0 HA VAL A 83 -12.097 5.721 -15.633 1.00 44.03 H new ATOM 0 HB VAL A 83 -11.143 3.069 -14.598 1.00 25.21 H new ATOM 0 HG11 VAL A 83 -13.545 2.742 -14.135 1.00 45.31 H new ATOM 0 HG12 VAL A 83 -12.890 4.163 -13.288 1.00 45.31 H new ATOM 0 HG13 VAL A 83 -13.880 4.378 -14.751 1.00 45.31 H new ATOM 0 HG21 VAL A 83 -12.591 2.017 -16.297 1.00 35.41 H new ATOM 0 HG22 VAL A 83 -12.872 3.612 -17.035 1.00 35.41 H new ATOM 0 HG23 VAL A 83 -11.238 2.909 -17.033 1.00 35.41 H new ATOM 1297 N GLY A 84 -10.465 6.965 -14.076 1.00 4.04 N ATOM 1298 CA GLY A 84 -9.903 7.657 -12.929 1.00 52.24 C ATOM 1299 C GLY A 84 -10.416 7.053 -11.620 1.00 70.24 C ATOM 1300 O GLY A 84 -11.592 7.189 -11.288 1.00 15.11 O ATOM 0 H GLY A 84 -10.669 7.563 -14.877 1.00 4.04 H new ATOM 0 HA2 GLY A 84 -8.815 7.596 -12.960 1.00 52.24 H new ATOM 0 HA3 GLY A 84 -10.165 8.714 -12.973 1.00 52.24 H new ATOM 1304 N ILE A 85 -9.507 6.399 -10.911 1.00 33.41 N ATOM 1305 CA ILE A 85 -9.852 5.774 -9.645 1.00 44.34 C ATOM 1306 C ILE A 85 -10.285 6.853 -8.650 1.00 34.42 C ATOM 1307 O ILE A 85 -9.780 7.974 -8.687 1.00 13.31 O ATOM 1308 CB ILE A 85 -8.698 4.903 -9.145 1.00 61.04 C ATOM 1309 CG1 ILE A 85 -8.439 3.736 -10.100 1.00 21.04 C ATOM 1310 CG2 ILE A 85 -8.952 4.426 -7.713 1.00 53.31 C ATOM 1311 CD1 ILE A 85 -6.943 3.423 -10.188 1.00 62.43 C ATOM 0 H ILE A 85 -8.532 6.288 -11.189 1.00 33.41 H new ATOM 0 HA ILE A 85 -10.698 5.099 -9.772 1.00 44.34 H new ATOM 0 HB ILE A 85 -7.794 5.511 -9.126 1.00 61.04 H new ATOM 0 HG12 ILE A 85 -8.980 2.854 -9.757 1.00 21.04 H new ATOM 0 HG13 ILE A 85 -8.822 3.980 -11.091 1.00 21.04 H new ATOM 0 HG21 ILE A 85 -8.117 3.809 -7.382 1.00 53.31 H new ATOM 0 HG22 ILE A 85 -9.050 5.289 -7.054 1.00 53.31 H new ATOM 0 HG23 ILE A 85 -9.871 3.840 -7.682 1.00 53.31 H new ATOM 0 HD11 ILE A 85 -6.785 2.590 -10.873 1.00 62.43 H new ATOM 0 HD12 ILE A 85 -6.409 4.300 -10.554 1.00 62.43 H new ATOM 0 HD13 ILE A 85 -6.568 3.156 -9.200 1.00 62.43 H new ATOM 1323 N LYS A 86 -11.215 6.476 -7.785 1.00 65.04 N ATOM 1324 CA LYS A 86 -11.722 7.398 -6.782 1.00 4.54 C ATOM 1325 C LYS A 86 -10.977 7.169 -5.465 1.00 23.40 C ATOM 1326 O LYS A 86 -10.700 8.117 -4.732 1.00 42.24 O ATOM 1327 CB LYS A 86 -13.241 7.274 -6.659 1.00 51.42 C ATOM 1328 CG LYS A 86 -13.818 8.415 -5.819 1.00 2.32 C ATOM 1329 CD LYS A 86 -13.817 8.055 -4.332 1.00 43.02 C ATOM 1330 CE LYS A 86 -14.558 9.113 -3.512 1.00 63.30 C ATOM 1331 NZ LYS A 86 -15.968 9.215 -3.950 1.00 13.13 N1+ ATOM 0 H LYS A 86 -11.631 5.545 -7.758 1.00 65.04 H new ATOM 0 HA LYS A 86 -11.534 8.429 -7.081 1.00 4.54 H new ATOM 0 HB2 LYS A 86 -13.692 7.284 -7.651 1.00 51.42 H new ATOM 0 HB3 LYS A 86 -13.496 6.317 -6.203 1.00 51.42 H new ATOM 0 HG2 LYS A 86 -13.233 9.321 -5.978 1.00 2.32 H new ATOM 0 HG3 LYS A 86 -14.836 8.632 -6.144 1.00 2.32 H new ATOM 0 HD2 LYS A 86 -14.289 7.083 -4.189 1.00 43.02 H new ATOM 0 HD3 LYS A 86 -12.791 7.967 -3.976 1.00 43.02 H new ATOM 0 HE2 LYS A 86 -14.518 8.855 -2.454 1.00 63.30 H new ATOM 0 HE3 LYS A 86 -14.066 10.079 -3.624 1.00 63.30 H new ATOM 0 HZ1 LYS A 86 -16.539 9.630 -3.187 1.00 13.13 H new ATOM 0 HZ2 LYS A 86 -16.026 9.819 -4.794 1.00 13.13 H new ATOM 0 HZ3 LYS A 86 -16.330 8.267 -4.177 1.00 13.13 H new ATOM 1344 N LYS A 87 -10.676 5.906 -5.204 1.00 14.22 N ATOM 1345 CA LYS A 87 -9.971 5.541 -3.987 1.00 74.32 C ATOM 1346 C LYS A 87 -8.496 5.923 -4.124 1.00 52.11 C ATOM 1347 O LYS A 87 -7.715 5.193 -4.732 1.00 61.33 O ATOM 1348 CB LYS A 87 -10.194 4.062 -3.661 1.00 24.34 C ATOM 1349 CG LYS A 87 -11.645 3.806 -3.248 1.00 3.32 C ATOM 1350 CD LYS A 87 -12.069 4.749 -2.120 1.00 34.24 C ATOM 1351 CE LYS A 87 -13.288 4.201 -1.376 1.00 64.11 C ATOM 1352 NZ LYS A 87 -13.519 4.962 -0.127 1.00 73.24 N1+ ATOM 0 H LYS A 87 -10.907 5.122 -5.814 1.00 14.22 H new ATOM 0 HA LYS A 87 -10.368 6.095 -3.136 1.00 74.32 H new ATOM 0 HB2 LYS A 87 -9.946 3.453 -4.530 1.00 24.34 H new ATOM 0 HB3 LYS A 87 -9.524 3.758 -2.857 1.00 24.34 H new ATOM 0 HG2 LYS A 87 -12.301 3.943 -4.108 1.00 3.32 H new ATOM 0 HG3 LYS A 87 -11.757 2.772 -2.923 1.00 3.32 H new ATOM 0 HD2 LYS A 87 -11.242 4.882 -1.422 1.00 34.24 H new ATOM 0 HD3 LYS A 87 -12.301 5.732 -2.531 1.00 34.24 H new ATOM 0 HE2 LYS A 87 -14.169 4.263 -2.015 1.00 64.11 H new ATOM 0 HE3 LYS A 87 -13.136 3.147 -1.144 1.00 64.11 H new ATOM 0 HZ1 LYS A 87 -14.350 4.577 0.365 1.00 73.24 H new ATOM 0 HZ2 LYS A 87 -12.684 4.882 0.488 1.00 73.24 H new ATOM 0 HZ3 LYS A 87 -13.685 5.963 -0.356 1.00 73.24 H new ATOM 1365 N LYS A 88 -8.159 7.069 -3.548 1.00 3.10 N ATOM 1366 CA LYS A 88 -6.792 7.557 -3.599 1.00 50.44 C ATOM 1367 C LYS A 88 -5.848 6.475 -3.071 1.00 62.35 C ATOM 1368 O LYS A 88 -4.723 6.340 -3.550 1.00 5.43 O ATOM 1369 CB LYS A 88 -6.673 8.892 -2.859 1.00 32.15 C ATOM 1370 CG LYS A 88 -5.210 9.329 -2.749 1.00 53.14 C ATOM 1371 CD LYS A 88 -5.044 10.429 -1.699 1.00 21.14 C ATOM 1372 CE LYS A 88 -3.628 10.428 -1.122 1.00 11.43 C ATOM 1373 NZ LYS A 88 -3.588 11.172 0.157 1.00 32.04 N1+ ATOM 0 H LYS A 88 -8.809 7.672 -3.044 1.00 3.10 H new ATOM 0 HA LYS A 88 -6.498 7.761 -4.629 1.00 50.44 H new ATOM 0 HB2 LYS A 88 -7.246 9.656 -3.385 1.00 32.15 H new ATOM 0 HB3 LYS A 88 -7.105 8.799 -1.862 1.00 32.15 H new ATOM 0 HG2 LYS A 88 -4.590 8.472 -2.485 1.00 53.14 H new ATOM 0 HG3 LYS A 88 -4.861 9.689 -3.717 1.00 53.14 H new ATOM 0 HD2 LYS A 88 -5.257 11.399 -2.147 1.00 21.14 H new ATOM 0 HD3 LYS A 88 -5.767 10.283 -0.897 1.00 21.14 H new ATOM 0 HE2 LYS A 88 -3.295 9.402 -0.963 1.00 11.43 H new ATOM 0 HE3 LYS A 88 -2.938 10.881 -1.834 1.00 11.43 H new ATOM 0 HZ1 LYS A 88 -2.619 11.161 0.535 1.00 32.04 H new ATOM 0 HZ2 LYS A 88 -3.886 12.155 -0.004 1.00 32.04 H new ATOM 0 HZ3 LYS A 88 -4.231 10.723 0.840 1.00 32.04 H new ATOM 1386 N GLU A 89 -6.341 5.731 -2.092 1.00 24.00 N ATOM 1387 CA GLU A 89 -5.556 4.665 -1.494 1.00 53.30 C ATOM 1388 C GLU A 89 -5.323 3.543 -2.508 1.00 33.12 C ATOM 1389 O GLU A 89 -4.218 3.014 -2.612 1.00 21.33 O ATOM 1390 CB GLU A 89 -6.230 4.129 -0.230 1.00 23.22 C ATOM 1391 CG GLU A 89 -6.386 5.233 0.819 1.00 22.23 C ATOM 1392 CD GLU A 89 -5.112 5.381 1.652 1.00 40.42 C ATOM 1393 OE1 GLU A 89 -4.542 6.481 1.723 1.00 70.43 O ATOM 1394 OE2 GLU A 89 -4.716 4.303 2.239 1.00 40.44 O1- ATOM 0 H GLU A 89 -7.275 5.846 -1.698 1.00 24.00 H new ATOM 0 HA GLU A 89 -4.588 5.074 -1.204 1.00 53.30 H new ATOM 0 HB2 GLU A 89 -7.209 3.720 -0.481 1.00 23.22 H new ATOM 0 HB3 GLU A 89 -5.639 3.311 0.183 1.00 23.22 H new ATOM 0 HG2 GLU A 89 -6.615 6.178 0.326 1.00 22.23 H new ATOM 0 HG3 GLU A 89 -7.227 5.003 1.472 1.00 22.23 H new ATOM 1402 N GLU A 90 -6.384 3.215 -3.232 1.00 72.24 N ATOM 1403 CA GLU A 90 -6.309 2.166 -4.235 1.00 0.45 C ATOM 1404 C GLU A 90 -5.261 2.517 -5.293 1.00 42.01 C ATOM 1405 O GLU A 90 -4.266 1.809 -5.445 1.00 73.10 O ATOM 1406 CB GLU A 90 -7.676 1.924 -4.877 1.00 22.42 C ATOM 1407 CG GLU A 90 -7.818 0.470 -5.332 1.00 43.23 C ATOM 1408 CD GLU A 90 -7.159 0.256 -6.696 1.00 20.55 C ATOM 1409 OE1 GLU A 90 -5.948 0.479 -6.842 1.00 5.43 O ATOM 1410 OE2 GLU A 90 -7.952 -0.160 -7.626 1.00 12.21 O1- ATOM 0 H GLU A 90 -7.299 3.657 -3.144 1.00 72.24 H new ATOM 0 HA GLU A 90 -6.005 1.241 -3.744 1.00 0.45 H new ATOM 0 HB2 GLU A 90 -8.464 2.164 -4.164 1.00 22.42 H new ATOM 0 HB3 GLU A 90 -7.804 2.590 -5.730 1.00 22.42 H new ATOM 0 HG2 GLU A 90 -7.362 -0.192 -4.596 1.00 43.23 H new ATOM 0 HG3 GLU A 90 -8.874 0.204 -5.388 1.00 43.23 H new ATOM 1418 N ARG A 91 -5.519 3.609 -5.997 1.00 31.04 N ATOM 1419 CA ARG A 91 -4.611 4.063 -7.036 1.00 55.13 C ATOM 1420 C ARG A 91 -3.221 4.322 -6.451 1.00 34.33 C ATOM 1421 O ARG A 91 -2.214 4.164 -7.138 1.00 24.42 O ATOM 1422 CB ARG A 91 -5.125 5.343 -7.698 1.00 21.11 C ATOM 1423 CG ARG A 91 -5.386 6.431 -6.654 1.00 71.31 C ATOM 1424 CD ARG A 91 -5.378 7.819 -7.298 1.00 2.23 C ATOM 1425 NE ARG A 91 -4.209 7.953 -8.196 1.00 24.12 N ATOM 1426 CZ ARG A 91 -2.930 8.013 -7.771 1.00 72.21 C ATOM 1427 NH1 ARG A 91 -2.642 7.953 -6.452 1.00 52.41 N ATOM 1428 NH2 ARG A 91 -1.964 8.134 -8.662 1.00 72.51 N1+ ATOM 0 H ARG A 91 -6.345 4.193 -5.868 1.00 31.04 H new ATOM 0 HA ARG A 91 -4.551 3.277 -7.789 1.00 55.13 H new ATOM 0 HB2 ARG A 91 -4.396 5.699 -8.426 1.00 21.11 H new ATOM 0 HB3 ARG A 91 -6.043 5.131 -8.245 1.00 21.11 H new ATOM 0 HG2 ARG A 91 -6.348 6.255 -6.172 1.00 71.31 H new ATOM 0 HG3 ARG A 91 -4.625 6.383 -5.875 1.00 71.31 H new ATOM 0 HD2 ARG A 91 -6.299 7.973 -7.861 1.00 2.23 H new ATOM 0 HD3 ARG A 91 -5.344 8.587 -6.526 1.00 2.23 H new ATOM 0 HE ARG A 91 -4.381 8.003 -9.200 1.00 24.12 H new ATOM 0 HH11 ARG A 91 -3.394 7.862 -5.769 1.00 52.41 H new ATOM 0 HH12 ARG A 91 -1.672 7.999 -6.139 1.00 52.41 H new ATOM 0 HH21 ARG A 91 -2.190 8.181 -9.656 1.00 72.51 H new ATOM 0 HH22 ARG A 91 -0.992 8.181 -8.357 1.00 72.51 H new ATOM 1441 N ALA A 92 -3.212 4.715 -5.185 1.00 44.03 N ATOM 1442 CA ALA A 92 -1.962 4.997 -4.499 1.00 4.24 C ATOM 1443 C ALA A 92 -1.054 3.769 -4.577 1.00 44.10 C ATOM 1444 O ALA A 92 0.141 3.892 -4.845 1.00 25.42 O ATOM 1445 CB ALA A 92 -2.256 5.416 -3.057 1.00 24.15 C ATOM 0 H ALA A 92 -4.049 4.845 -4.617 1.00 44.03 H new ATOM 0 HA ALA A 92 -1.438 5.824 -4.978 1.00 4.24 H new ATOM 0 HB1 ALA A 92 -1.319 5.628 -2.541 1.00 24.15 H new ATOM 0 HB2 ALA A 92 -2.880 6.310 -3.058 1.00 24.15 H new ATOM 0 HB3 ALA A 92 -2.779 4.609 -2.543 1.00 24.15 H new ATOM 1451 N ASP A 93 -1.654 2.613 -4.337 1.00 13.32 N ATOM 1452 CA ASP A 93 -0.913 1.363 -4.377 1.00 41.32 C ATOM 1453 C ASP A 93 -0.487 1.073 -5.817 1.00 30.23 C ATOM 1454 O ASP A 93 0.416 0.271 -6.052 1.00 20.11 O ATOM 1455 CB ASP A 93 -1.777 0.196 -3.894 1.00 51.12 C ATOM 1456 CG ASP A 93 -2.281 0.316 -2.455 1.00 14.42 C ATOM 1457 OD1 ASP A 93 -2.767 -0.662 -1.866 1.00 11.21 O ATOM 1458 OD2 ASP A 93 -2.158 1.487 -1.930 1.00 61.21 O1- ATOM 0 H ASP A 93 -2.645 2.515 -4.114 1.00 13.32 H new ATOM 0 HA ASP A 93 -0.046 1.464 -3.725 1.00 41.32 H new ATOM 0 HB2 ASP A 93 -2.637 0.101 -4.557 1.00 51.12 H new ATOM 0 HB3 ASP A 93 -1.201 -0.725 -3.986 1.00 51.12 H new ATOM 1464 N LEU A 94 -1.158 1.741 -6.744 1.00 1.20 N ATOM 1465 CA LEU A 94 -0.860 1.564 -8.156 1.00 74.05 C ATOM 1466 C LEU A 94 0.497 2.198 -8.469 1.00 42.32 C ATOM 1467 O LEU A 94 1.195 1.759 -9.382 1.00 60.31 O ATOM 1468 CB LEU A 94 -2.004 2.105 -9.016 1.00 54.11 C ATOM 1469 CG LEU A 94 -2.100 1.541 -10.435 1.00 72.20 C ATOM 1470 CD1 LEU A 94 -3.369 2.031 -11.135 1.00 35.13 C ATOM 1471 CD2 LEU A 94 -0.840 1.865 -11.241 1.00 30.44 C ATOM 0 H LEU A 94 -1.906 2.405 -6.546 1.00 1.20 H new ATOM 0 HA LEU A 94 -0.782 0.504 -8.400 1.00 74.05 H new ATOM 0 HB2 LEU A 94 -2.944 1.905 -8.502 1.00 54.11 H new ATOM 0 HB3 LEU A 94 -1.901 3.188 -9.083 1.00 54.11 H new ATOM 0 HG LEU A 94 -2.168 0.455 -10.367 1.00 72.20 H new ATOM 0 HD11 LEU A 94 -3.413 1.616 -12.142 1.00 35.13 H new ATOM 0 HD12 LEU A 94 -4.244 1.708 -10.571 1.00 35.13 H new ATOM 0 HD13 LEU A 94 -3.356 3.119 -11.192 1.00 35.13 H new ATOM 0 HD21 LEU A 94 -0.935 1.453 -12.246 1.00 30.44 H new ATOM 0 HD22 LEU A 94 -0.716 2.946 -11.303 1.00 30.44 H new ATOM 0 HD23 LEU A 94 0.029 1.427 -10.750 1.00 30.44 H new ATOM 1483 N ILE A 95 0.831 3.219 -7.694 1.00 14.42 N ATOM 1484 CA ILE A 95 2.092 3.918 -7.878 1.00 64.13 C ATOM 1485 C ILE A 95 3.233 3.048 -7.346 1.00 4.02 C ATOM 1486 O ILE A 95 4.213 2.806 -8.049 1.00 25.25 O ATOM 1487 CB ILE A 95 2.032 5.309 -7.243 1.00 34.32 C ATOM 1488 CG1 ILE A 95 1.095 6.229 -8.029 1.00 4.41 C ATOM 1489 CG2 ILE A 95 3.433 5.906 -7.097 1.00 33.12 C ATOM 1490 CD1 ILE A 95 1.042 7.623 -7.400 1.00 42.01 C ATOM 0 H ILE A 95 0.250 3.579 -6.937 1.00 14.42 H new ATOM 0 HA ILE A 95 2.284 4.085 -8.938 1.00 64.13 H new ATOM 0 HB ILE A 95 1.619 5.210 -6.239 1.00 34.32 H new ATOM 0 HG12 ILE A 95 1.435 6.305 -9.062 1.00 4.41 H new ATOM 0 HG13 ILE A 95 0.094 5.799 -8.054 1.00 4.41 H new ATOM 0 HG21 ILE A 95 3.362 6.895 -6.643 1.00 33.12 H new ATOM 0 HG22 ILE A 95 4.040 5.259 -6.464 1.00 33.12 H new ATOM 0 HG23 ILE A 95 3.897 5.991 -8.080 1.00 33.12 H new ATOM 0 HD11 ILE A 95 0.369 8.257 -7.977 1.00 42.01 H new ATOM 0 HD12 ILE A 95 0.678 7.546 -6.375 1.00 42.01 H new ATOM 0 HD13 ILE A 95 2.041 8.060 -7.399 1.00 42.01 H new ATOM 1502 N ALA A 96 3.068 2.603 -6.109 1.00 33.14 N ATOM 1503 CA ALA A 96 4.072 1.765 -5.475 1.00 12.15 C ATOM 1504 C ALA A 96 4.609 0.759 -6.494 1.00 53.11 C ATOM 1505 O ALA A 96 5.810 0.717 -6.758 1.00 25.00 O ATOM 1506 CB ALA A 96 3.466 1.084 -4.246 1.00 44.52 C ATOM 0 H ALA A 96 2.254 2.807 -5.529 1.00 33.14 H new ATOM 0 HA ALA A 96 4.914 2.367 -5.133 1.00 12.15 H new ATOM 0 HB1 ALA A 96 4.219 0.455 -3.770 1.00 44.52 H new ATOM 0 HB2 ALA A 96 3.127 1.842 -3.540 1.00 44.52 H new ATOM 0 HB3 ALA A 96 2.620 0.469 -4.551 1.00 44.52 H new ATOM 1512 N TYR A 97 3.693 -0.027 -7.041 1.00 1.44 N ATOM 1513 CA TYR A 97 4.060 -1.030 -8.026 1.00 62.31 C ATOM 1514 C TYR A 97 5.079 -0.474 -9.022 1.00 21.40 C ATOM 1515 O TYR A 97 6.118 -1.088 -9.261 1.00 22.13 O ATOM 1516 CB TYR A 97 2.771 -1.378 -8.774 1.00 54.22 C ATOM 1517 CG TYR A 97 2.997 -2.110 -10.097 1.00 33.23 C ATOM 1518 CD1 TYR A 97 3.614 -3.345 -10.105 1.00 70.44 C ATOM 1519 CD2 TYR A 97 2.586 -1.537 -11.283 1.00 73.34 C ATOM 1520 CE1 TYR A 97 3.827 -4.035 -11.351 1.00 61.32 C ATOM 1521 CE2 TYR A 97 2.799 -2.227 -12.529 1.00 72.22 C ATOM 1522 CZ TYR A 97 3.409 -3.442 -12.502 1.00 14.22 C ATOM 1523 OH TYR A 97 3.611 -4.093 -13.678 1.00 3.20 O ATOM 0 H TYR A 97 2.698 0.011 -6.821 1.00 1.44 H new ATOM 0 HA TYR A 97 4.510 -1.897 -7.541 1.00 62.31 H new ATOM 0 HB2 TYR A 97 2.146 -1.997 -8.131 1.00 54.22 H new ATOM 0 HB3 TYR A 97 2.217 -0.460 -8.969 1.00 54.22 H new ATOM 0 HD1 TYR A 97 3.937 -3.794 -9.177 1.00 70.44 H new ATOM 0 HD2 TYR A 97 2.104 -0.570 -11.277 1.00 73.34 H new ATOM 0 HE1 TYR A 97 4.308 -5.002 -11.371 1.00 61.32 H new ATOM 0 HE2 TYR A 97 2.481 -1.789 -13.464 1.00 72.22 H new ATOM 0 HH TYR A 97 3.261 -3.551 -14.416 1.00 3.20 H new ATOM 1533 N LEU A 98 4.747 0.682 -9.577 1.00 55.30 N ATOM 1534 CA LEU A 98 5.620 1.328 -10.542 1.00 10.43 C ATOM 1535 C LEU A 98 6.978 1.600 -9.892 1.00 50.54 C ATOM 1536 O LEU A 98 8.016 1.482 -10.541 1.00 71.33 O ATOM 1537 CB LEU A 98 4.952 2.579 -11.117 1.00 25.13 C ATOM 1538 CG LEU A 98 3.590 2.366 -11.782 1.00 4.11 C ATOM 1539 CD1 LEU A 98 2.835 3.689 -11.918 1.00 43.25 C ATOM 1540 CD2 LEU A 98 3.743 1.652 -13.127 1.00 11.03 C ATOM 0 H LEU A 98 3.885 1.188 -9.377 1.00 55.30 H new ATOM 0 HA LEU A 98 5.799 0.671 -11.393 1.00 10.43 H new ATOM 0 HB2 LEU A 98 4.832 3.305 -10.313 1.00 25.13 H new ATOM 0 HB3 LEU A 98 5.626 3.023 -11.849 1.00 25.13 H new ATOM 0 HG LEU A 98 2.993 1.719 -11.140 1.00 4.11 H new ATOM 0 HD11 LEU A 98 1.871 3.510 -12.393 1.00 43.25 H new ATOM 0 HD12 LEU A 98 2.678 4.122 -10.930 1.00 43.25 H new ATOM 0 HD13 LEU A 98 3.418 4.379 -12.528 1.00 43.25 H new ATOM 0 HD21 LEU A 98 2.761 1.513 -13.579 1.00 11.03 H new ATOM 0 HD22 LEU A 98 4.365 2.254 -13.790 1.00 11.03 H new ATOM 0 HD23 LEU A 98 4.212 0.680 -12.972 1.00 11.03 H new ATOM 1552 N LYS A 99 6.927 1.959 -8.617 1.00 73.11 N ATOM 1553 CA LYS A 99 8.140 2.249 -7.872 1.00 1.31 C ATOM 1554 C LYS A 99 8.965 0.969 -7.732 1.00 71.25 C ATOM 1555 O LYS A 99 10.137 1.019 -7.359 1.00 53.02 O ATOM 1556 CB LYS A 99 7.802 2.912 -6.535 1.00 31.34 C ATOM 1557 CG LYS A 99 7.848 4.437 -6.652 1.00 15.41 C ATOM 1558 CD LYS A 99 6.488 4.997 -7.072 1.00 1.10 C ATOM 1559 CE LYS A 99 6.334 6.453 -6.628 1.00 13.50 C ATOM 1560 NZ LYS A 99 7.650 7.129 -6.601 1.00 12.44 N1+ ATOM 0 H LYS A 99 6.064 2.055 -8.081 1.00 73.11 H new ATOM 0 HA LYS A 99 8.756 2.969 -8.412 1.00 1.31 H new ATOM 0 HB2 LYS A 99 6.810 2.598 -6.210 1.00 31.34 H new ATOM 0 HB3 LYS A 99 8.507 2.581 -5.772 1.00 31.34 H new ATOM 0 HG2 LYS A 99 8.144 4.870 -5.696 1.00 15.41 H new ATOM 0 HG3 LYS A 99 8.605 4.727 -7.381 1.00 15.41 H new ATOM 0 HD2 LYS A 99 6.382 4.930 -8.155 1.00 1.10 H new ATOM 0 HD3 LYS A 99 5.692 4.394 -6.636 1.00 1.10 H new ATOM 0 HE2 LYS A 99 5.663 6.978 -7.308 1.00 13.50 H new ATOM 0 HE3 LYS A 99 5.879 6.491 -5.638 1.00 13.50 H new ATOM 0 HZ1 LYS A 99 7.521 8.147 -6.771 1.00 12.44 H new ATOM 0 HZ2 LYS A 99 8.094 6.987 -5.672 1.00 12.44 H new ATOM 0 HZ3 LYS A 99 8.261 6.729 -7.342 1.00 12.44 H new ATOM 1573 N LYS A 100 8.323 -0.148 -8.040 1.00 63.15 N ATOM 1574 CA LYS A 100 8.983 -1.440 -7.952 1.00 72.41 C ATOM 1575 C LYS A 100 9.024 -2.081 -9.341 1.00 64.54 C ATOM 1576 O LYS A 100 9.624 -3.139 -9.522 1.00 30.00 O ATOM 1577 CB LYS A 100 8.313 -2.314 -6.891 1.00 4.54 C ATOM 1578 CG LYS A 100 8.869 -3.739 -6.923 1.00 42.24 C ATOM 1579 CD LYS A 100 10.385 -3.741 -6.722 1.00 15.32 C ATOM 1580 CE LYS A 100 10.847 -5.037 -6.052 1.00 64.41 C ATOM 1581 NZ LYS A 100 10.581 -6.198 -6.931 1.00 13.11 N1+ ATOM 0 H LYS A 100 7.352 -0.185 -8.351 1.00 63.15 H new ATOM 0 HA LYS A 100 10.016 -1.319 -7.625 1.00 72.41 H new ATOM 0 HB2 LYS A 100 8.472 -1.880 -5.904 1.00 4.54 H new ATOM 0 HB3 LYS A 100 7.236 -2.336 -7.060 1.00 4.54 H new ATOM 0 HG2 LYS A 100 8.395 -4.336 -6.144 1.00 42.24 H new ATOM 0 HG3 LYS A 100 8.624 -4.207 -7.876 1.00 42.24 H new ATOM 0 HD2 LYS A 100 10.883 -3.627 -7.685 1.00 15.32 H new ATOM 0 HD3 LYS A 100 10.676 -2.887 -6.110 1.00 15.32 H new ATOM 0 HE2 LYS A 100 11.912 -4.978 -5.829 1.00 64.41 H new ATOM 0 HE3 LYS A 100 10.329 -5.167 -5.102 1.00 64.41 H new ATOM 0 HZ1 LYS A 100 10.991 -7.055 -6.508 1.00 13.11 H new ATOM 0 HZ2 LYS A 100 9.554 -6.323 -7.040 1.00 13.11 H new ATOM 0 HZ3 LYS A 100 11.011 -6.033 -7.864 1.00 13.11 H new ATOM 1594 N ALA A 101 8.377 -1.413 -10.285 1.00 71.41 N ATOM 1595 CA ALA A 101 8.332 -1.905 -11.652 1.00 62.32 C ATOM 1596 C ALA A 101 9.320 -1.110 -12.508 1.00 15.30 C ATOM 1597 O ALA A 101 10.410 -1.592 -12.814 1.00 73.54 O ATOM 1598 CB ALA A 101 6.899 -1.815 -12.180 1.00 63.13 C ATOM 0 H ALA A 101 7.880 -0.536 -10.131 1.00 71.41 H new ATOM 0 HA ALA A 101 8.629 -2.953 -11.693 1.00 62.32 H new ATOM 0 HB1 ALA A 101 6.865 -2.184 -13.205 1.00 63.13 H new ATOM 0 HB2 ALA A 101 6.242 -2.420 -11.555 1.00 63.13 H new ATOM 0 HB3 ALA A 101 6.567 -0.777 -12.157 1.00 63.13 H new ATOM 1604 N THR A 102 8.904 0.094 -12.871 1.00 2.02 N ATOM 1605 CA THR A 102 9.738 0.961 -13.686 1.00 71.34 C ATOM 1606 C THR A 102 11.024 1.319 -12.939 1.00 12.43 C ATOM 1607 O THR A 102 11.963 1.849 -13.531 1.00 41.24 O ATOM 1608 CB THR A 102 8.906 2.182 -14.083 1.00 15.35 C ATOM 1609 OG1 THR A 102 9.872 3.134 -14.518 1.00 54.52 O ATOM 1610 CG2 THR A 102 8.237 2.851 -12.882 1.00 62.44 C ATOM 0 H THR A 102 7.999 0.490 -12.616 1.00 2.02 H new ATOM 0 HA THR A 102 10.058 0.458 -14.598 1.00 71.34 H new ATOM 0 HB THR A 102 8.143 1.883 -14.802 1.00 15.35 H new ATOM 0 HG1 THR A 102 10.758 2.716 -14.537 1.00 54.52 H new ATOM 0 HG21 THR A 102 7.659 3.711 -13.220 1.00 62.44 H new ATOM 0 HG22 THR A 102 7.574 2.139 -12.392 1.00 62.44 H new ATOM 0 HG23 THR A 102 9.000 3.181 -12.177 1.00 62.44 H new ATOM 1618 N ASN A 103 11.025 1.016 -11.648 1.00 4.21 N ATOM 1619 CA ASN A 103 12.180 1.300 -10.814 1.00 22.31 C ATOM 1620 C ASN A 103 13.220 0.192 -10.996 1.00 72.30 C ATOM 1621 O ASN A 103 14.388 0.370 -10.654 1.00 23.40 O ATOM 1622 CB ASN A 103 11.793 1.347 -9.334 1.00 0.14 C ATOM 1623 CG ASN A 103 12.937 1.905 -8.486 1.00 54.24 C ATOM 1624 OD1 ASN A 103 13.395 1.291 -7.536 1.00 3.22 O ATOM 1625 ND2 ASN A 103 13.370 3.098 -8.880 1.00 60.01 N ATOM 0 H ASN A 103 10.244 0.577 -11.160 1.00 4.21 H new ATOM 0 HA ASN A 103 12.581 2.268 -11.113 1.00 22.31 H new ATOM 0 HB2 ASN A 103 10.905 1.966 -9.206 1.00 0.14 H new ATOM 0 HB3 ASN A 103 11.535 0.345 -8.990 1.00 0.14 H new ATOM 0 HD21 ASN A 103 14.131 3.556 -8.378 1.00 60.01 H new ATOM 0 HD22 ASN A 103 12.941 3.556 -9.684 1.00 60.01 H new ATOM 1632 N GLU A 104 12.757 -0.927 -11.533 1.00 33.11 N ATOM 1633 CA GLU A 104 13.632 -2.064 -11.764 1.00 43.24 C ATOM 1634 C GLU A 104 14.934 -1.606 -12.424 1.00 2.51 C ATOM 1635 O GLU A 104 14.914 -0.803 -13.356 1.00 22.34 O ATOM 1636 CB GLU A 104 12.934 -3.130 -12.610 1.00 32.13 C ATOM 1637 CG GLU A 104 11.955 -3.946 -11.765 1.00 20.34 C ATOM 1638 CD GLU A 104 11.430 -5.153 -12.546 1.00 3.30 C ATOM 1639 OE1 GLU A 104 10.250 -5.180 -12.926 1.00 3.03 O ATOM 1640 OE2 GLU A 104 12.296 -6.085 -12.756 1.00 64.02 O1- ATOM 0 H GLU A 104 11.787 -1.071 -11.815 1.00 33.11 H new ATOM 0 HA GLU A 104 13.874 -2.513 -10.801 1.00 43.24 H new ATOM 0 HB2 GLU A 104 12.401 -2.654 -13.433 1.00 32.13 H new ATOM 0 HB3 GLU A 104 13.678 -3.793 -13.053 1.00 32.13 H new ATOM 0 HG2 GLU A 104 12.450 -4.285 -10.855 1.00 20.34 H new ATOM 0 HG3 GLU A 104 11.120 -3.315 -11.459 1.00 20.34 H new TER 1648 GLU A 104 HETATM 1649 FE HEC A 500 -1.703 6.645 -19.860 1.00 71.04 FE HETATM 1650 CHA HEC A 500 -0.294 9.577 -21.038 1.00 72.53 C HETATM 1651 CHB HEC A 500 -0.096 7.074 -16.862 1.00 20.13 C HETATM 1652 CHC HEC A 500 -3.685 4.227 -18.633 1.00 71.13 C HETATM 1653 CHD HEC A 500 -2.893 6.025 -23.086 1.00 64.24 C HETATM 1654 NA HEC A 500 -0.486 8.103 -19.070 1.00 31.31 N HETATM 1655 C1A HEC A 500 -0.057 9.199 -19.736 1.00 11.23 C HETATM 1656 C2A HEC A 500 0.829 9.924 -18.878 1.00 11.44 C HETATM 1657 C3A HEC A 500 0.918 9.231 -17.694 1.00 60.30 C HETATM 1658 C4A HEC A 500 0.088 8.054 -17.835 1.00 22.22 C HETATM 1659 CMA HEC A 500 1.684 9.666 -16.471 1.00 33.41 C HETATM 1660 CAA HEC A 500 1.627 11.123 -19.306 1.00 41.22 C HETATM 1661 CBA HEC A 500 2.800 10.787 -20.230 1.00 51.34 C HETATM 1662 CGA HEC A 500 2.491 9.534 -21.033 1.00 30.41 C HETATM 1663 O1A HEC A 500 2.624 8.434 -20.459 1.00 2.34 O HETATM 1664 O2A HEC A 500 2.046 9.706 -22.190 1.00 70.54 O HETATM 1665 NB HEC A 500 -1.798 5.745 -18.099 1.00 12.31 N HETATM 1666 C1B HEC A 500 -1.025 6.039 -17.014 1.00 45.44 C HETATM 1667 C2B HEC A 500 -1.354 5.077 -15.994 1.00 54.04 C HETATM 1668 C3B HEC A 500 -2.458 4.375 -16.434 1.00 54.24 C HETATM 1669 C4B HEC A 500 -2.701 4.777 -17.800 1.00 43.12 C HETATM 1670 CMB HEC A 500 -0.604 4.879 -14.704 1.00 63.04 C HETATM 1671 CAB HEC A 500 -3.244 3.325 -15.677 1.00 62.05 C HETATM 1672 CBB HEC A 500 -3.457 3.608 -14.187 1.00 3.42 C HETATM 1673 NC HEC A 500 -3.032 5.318 -20.723 1.00 51.30 N HETATM 1674 C1C HEC A 500 -3.723 4.409 -20.010 1.00 22.43 C HETATM 1675 C2C HEC A 500 -4.470 3.592 -20.943 1.00 32.31 C HETATM 1676 C3C HEC A 500 -4.127 4.010 -22.211 1.00 23.12 C HETATM 1677 C4C HEC A 500 -3.312 5.195 -22.049 1.00 64.52 C HETATM 1678 CMC HEC A 500 -5.283 2.364 -20.605 1.00 61.32 C HETATM 1679 CAC HEC A 500 -4.440 3.321 -23.533 1.00 60.14 C HETATM 1680 CBC HEC A 500 -5.933 3.251 -23.871 1.00 75.24 C HETATM 1681 ND HEC A 500 -1.588 7.618 -21.730 1.00 1.32 N HETATM 1682 C1D HEC A 500 -2.124 7.164 -22.892 1.00 53.21 C HETATM 1683 C2D HEC A 500 -1.780 8.111 -23.929 1.00 41.41 C HETATM 1684 C3D HEC A 500 -1.096 9.137 -23.328 1.00 64.12 C HETATM 1685 C4D HEC A 500 -0.961 8.795 -21.942 1.00 4.05 C HETATM 1686 CMD HEC A 500 -2.134 8.030 -25.390 1.00 55.10 C HETATM 1687 CAD HEC A 500 -0.693 10.441 -23.973 1.00 73.33 C HETATM 1688 CBD HEC A 500 -1.864 11.419 -24.016 1.00 42.42 C HETATM 1689 CGD HEC A 500 -1.871 12.356 -22.825 1.00 43.31 C HETATM 1690 O1D HEC A 500 -1.574 13.550 -23.020 1.00 34.31 O HETATM 1691 O2D HEC A 500 -2.147 11.868 -21.712 1.00 23.53 O HETATM 0 HMD3 HEC A 500 -1.711 7.120 -25.817 1.00 55.10 H new HETATM 0 HMD2 HEC A 500 -3.218 8.013 -25.501 1.00 55.10 H new HETATM 0 HMD1 HEC A 500 -1.729 8.898 -25.911 1.00 55.10 H new HETATM 0 HMC3 HEC A 500 -4.635 1.611 -20.156 1.00 61.32 H new HETATM 0 HMC2 HEC A 500 -6.071 2.632 -19.901 1.00 61.32 H new HETATM 0 HMC1 HEC A 500 -5.730 1.962 -21.514 1.00 61.32 H new HETATM 0 HMB3 HEC A 500 0.428 4.605 -14.922 1.00 63.04 H new HETATM 0 HMB2 HEC A 500 -0.620 5.804 -14.128 1.00 63.04 H new HETATM 0 HMB1 HEC A 500 -1.077 4.084 -14.127 1.00 63.04 H new HETATM 0 HMA3 HEC A 500 2.739 9.775 -16.722 1.00 33.41 H new HETATM 0 HMA2 HEC A 500 1.295 10.621 -16.118 1.00 33.41 H new HETATM 0 HMA1 HEC A 500 1.573 8.917 -15.687 1.00 33.41 H new HETATM 0 HBD2 HEC A 500 -1.814 12.003 -24.935 1.00 42.42 H new HETATM 0 HBD1 HEC A 500 -2.800 10.861 -24.043 1.00 42.42 H new HETATM 0 HBC3 HEC A 500 -6.457 2.697 -23.092 1.00 75.24 H new HETATM 0 HBC2 HEC A 500 -6.339 4.260 -23.934 1.00 75.24 H new HETATM 0 HBC1 HEC A 500 -6.066 2.746 -24.827 1.00 75.24 H new HETATM 0 HBB3 HEC A 500 -2.490 3.686 -13.690 1.00 3.42 H new HETATM 0 HBB2 HEC A 500 -4.002 4.544 -14.069 1.00 3.42 H new HETATM 0 HBB1 HEC A 500 -4.030 2.795 -13.741 1.00 3.42 H new HETATM 0 HBA2 HEC A 500 2.993 11.622 -20.904 1.00 51.34 H new HETATM 0 HBA1 HEC A 500 3.705 10.637 -19.641 1.00 51.34 H new HETATM 0 HAD2 HEC A 500 0.134 10.884 -23.418 1.00 73.33 H new HETATM 0 HAD1 HEC A 500 -0.334 10.254 -24.985 1.00 73.33 H new HETATM 0 HAA2 HEC A 500 0.966 11.825 -19.814 1.00 41.22 H new HETATM 0 HAA1 HEC A 500 2.009 11.629 -18.419 1.00 41.22 H new HETATM 0 HHD HEC A 500 -3.184 5.766 -24.104 1.00 64.24 H new HETATM 0 HHC HEC A 500 -4.466 3.621 -18.174 1.00 71.13 H new HETATM 0 HHB HEC A 500 0.503 7.115 -15.953 1.00 20.13 H new HETATM 0 HHA HEC A 500 0.069 10.551 -21.367 1.00 72.53 H new HETATM 0 H2A HEC A 500 1.959 10.666 -22.368 1.00 70.54 H new