USER MOD reduce.3.24.130724 H: found=0, std=0, add=876, rem=0, adj=29 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 46 TYR OH : rot 15:sc= -0.602 USER MOD Set 1.2: A 79 LYS NZ :NH3+ -123:sc= -3.64! (180deg=-8.77!) USER MOD Set 2.1: A 70 ASN :FLIP amide:sc= -1.83! C(o=-9.1!,f=-0.83!) USER MOD Set 2.2: A 73 LYS NZ :NH3+ 137:sc= 1 (180deg=0) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 156:sc= -0.0805 (180deg=-0.555) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ -162:sc= -0.247 (180deg=-0.788) USER MOD Single : A 12 MET CE :methyl 136:sc= -0.57 (180deg=-1.9) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot -81:sc= 0.152 USER MOD Single : A 16 GLN : amide:sc= -0.355 K(o=-0.35,f=-2.3) USER MOD Single : A 19 THR OG1 : rot 180:sc= -0.132 USER MOD Single : A 22 LYS NZ :NH3+ -165:sc=-0.00305 (180deg=-0.167) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 HIS : no HD1:sc= -5.35 X(o=-5.4,f=-5.3!) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= -9.46! C(o=-9.5!,f=-18!) USER MOD Single : A 33 HIS : no HD1:sc= -1.2 X(o=-1.2,f=-1) USER MOD Single : A 39 LYS NZ :NH3+ -123:sc= -0.587 (180deg=-1.61) USER MOD Single : A 40 THR OG1 : rot 130:sc= -1.2 USER MOD Single : A 42 GLN : amide:sc= -1.23 X(o=-1.2,f=-0.78) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot 128:sc= -0.165 USER MOD Single : A 52 ASN : amide:sc= -9.81! C(o=-9.8!,f=-15!) USER MOD Single : A 53 LYS NZ :NH3+ -177:sc= -1.31 (180deg=-1.36) USER MOD Single : A 54 ASN : amide:sc= -0.01 X(o=-0.01,f=-0.35) USER MOD Single : A 55 LYS NZ :NH3+ 148:sc= 0.105 (180deg=-0.428) USER MOD Single : A 63 THR OG1 : rot -152:sc= -0.161 USER MOD Single : A 65 MET CE :methyl -121:sc= -1.87 (180deg=-7.37!) USER MOD Single : A 67 TYR OH : rot -143:sc= 1.1 USER MOD Single : A 72 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 74 TYR OH : rot 180:sc= 0 USER MOD Single : A 78 THR OG1 : rot -163:sc= -1.99 USER MOD Single : A 80 MET CE :methyl -119:sc= -7.94! (180deg=-10.1!) USER MOD Single : A 86 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 97 TYR OH : rot 180:sc= 0 USER MOD Single : A 99 LYS NZ :NH3+ -114:sc= -9.35! (180deg=-14.2!) USER MOD Single : A 100 LYS NZ :NH3+ -164:sc=-0.00718 (180deg=-0.172) USER MOD Single : A 102 THR OG1 : rot -150:sc= 0.957 USER MOD Single : A 103 ASN : amide:sc=-0.00456 X(o=-0.0046,f=0) USER MOD Single : A 500 HEC O2A : rot -130:sc= -3.22! USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.573 -0.066 -0.026 1.00 73.12 N ATOM 2 CA GLY A 1 1.708 -0.123 -1.472 1.00 23.12 C ATOM 3 C GLY A 1 1.732 -1.572 -1.964 1.00 15.10 C ATOM 4 O GLY A 1 2.801 -2.131 -2.206 1.00 23.01 O ATOM 0 H1 GLY A 1 1.559 0.927 0.283 1.00 73.12 H new ATOM 0 H2 GLY A 1 0.686 -0.529 0.258 1.00 73.12 H new ATOM 0 H3 GLY A 1 2.377 -0.555 0.417 1.00 73.12 H new ATOM 0 HA2 GLY A 1 0.880 0.410 -1.939 1.00 23.12 H new ATOM 0 HA3 GLY A 1 2.624 0.383 -1.775 1.00 23.12 H new ATOM 8 N ASP A 2 0.542 -2.138 -2.097 1.00 31.34 N ATOM 9 CA ASP A 2 0.413 -3.510 -2.556 1.00 62.51 C ATOM 10 C ASP A 2 1.004 -3.631 -3.962 1.00 14.32 C ATOM 11 O ASP A 2 0.498 -3.024 -4.905 1.00 25.10 O ATOM 12 CB ASP A 2 -1.056 -3.934 -2.621 1.00 74.02 C ATOM 13 CG ASP A 2 -1.289 -5.442 -2.724 1.00 73.22 C ATOM 14 OD1 ASP A 2 -2.382 -5.942 -2.418 1.00 54.32 O ATOM 15 OD2 ASP A 2 -0.277 -6.123 -3.146 1.00 63.02 O1- ATOM 0 H ASP A 2 -0.342 -1.671 -1.895 1.00 31.34 H new ATOM 0 HA ASP A 2 0.942 -4.152 -1.852 1.00 62.51 H new ATOM 0 HB2 ASP A 2 -1.566 -3.563 -1.732 1.00 74.02 H new ATOM 0 HB3 ASP A 2 -1.521 -3.450 -3.480 1.00 74.02 H new ATOM 21 N VAL A 3 2.064 -4.419 -4.058 1.00 32.11 N ATOM 22 CA VAL A 3 2.728 -4.626 -5.335 1.00 21.23 C ATOM 23 C VAL A 3 1.912 -5.612 -6.175 1.00 32.03 C ATOM 24 O VAL A 3 1.798 -5.452 -7.389 1.00 72.34 O ATOM 25 CB VAL A 3 4.170 -5.086 -5.106 1.00 43.02 C ATOM 26 CG1 VAL A 3 4.216 -6.303 -4.179 1.00 11.15 C ATOM 27 CG2 VAL A 3 4.868 -5.382 -6.434 1.00 25.11 C ATOM 0 H VAL A 3 2.480 -4.922 -3.274 1.00 32.11 H new ATOM 0 HA VAL A 3 2.784 -3.691 -5.893 1.00 21.23 H new ATOM 0 HB VAL A 3 4.708 -4.273 -4.619 1.00 43.02 H new ATOM 0 HG11 VAL A 3 5.252 -6.610 -4.033 1.00 11.15 H new ATOM 0 HG12 VAL A 3 3.775 -6.044 -3.217 1.00 11.15 H new ATOM 0 HG13 VAL A 3 3.655 -7.123 -4.627 1.00 11.15 H new ATOM 0 HG21 VAL A 3 5.891 -5.707 -6.243 1.00 25.11 H new ATOM 0 HG22 VAL A 3 4.329 -6.170 -6.960 1.00 25.11 H new ATOM 0 HG23 VAL A 3 4.882 -4.480 -7.047 1.00 25.11 H new ATOM 37 N GLU A 4 1.367 -6.609 -5.494 1.00 73.22 N ATOM 38 CA GLU A 4 0.565 -7.620 -6.163 1.00 63.21 C ATOM 39 C GLU A 4 -0.627 -6.972 -6.869 1.00 2.11 C ATOM 40 O GLU A 4 -0.733 -7.024 -8.093 1.00 24.52 O ATOM 41 CB GLU A 4 0.100 -8.693 -5.175 1.00 11.11 C ATOM 42 CG GLU A 4 1.257 -9.613 -4.781 1.00 4.20 C ATOM 43 CD GLU A 4 0.760 -10.785 -3.932 1.00 44.00 C ATOM 44 OE1 GLU A 4 1.358 -11.092 -2.889 1.00 12.45 O ATOM 45 OE2 GLU A 4 -0.287 -11.384 -4.388 1.00 23.24 O1- ATOM 0 H GLU A 4 1.465 -6.739 -4.487 1.00 73.22 H new ATOM 0 HA GLU A 4 1.185 -8.108 -6.915 1.00 63.21 H new ATOM 0 HB2 GLU A 4 -0.312 -8.218 -4.284 1.00 11.11 H new ATOM 0 HB3 GLU A 4 -0.701 -9.281 -5.622 1.00 11.11 H new ATOM 0 HG2 GLU A 4 1.747 -9.991 -5.678 1.00 4.20 H new ATOM 0 HG3 GLU A 4 2.004 -9.047 -4.224 1.00 4.20 H new ATOM 53 N LYS A 5 -1.496 -6.375 -6.066 1.00 75.34 N ATOM 54 CA LYS A 5 -2.677 -5.716 -6.599 1.00 44.05 C ATOM 55 C LYS A 5 -2.252 -4.689 -7.651 1.00 71.23 C ATOM 56 O LYS A 5 -2.818 -4.644 -8.742 1.00 12.12 O ATOM 57 CB LYS A 5 -3.517 -5.124 -5.466 1.00 52.33 C ATOM 58 CG LYS A 5 -4.117 -6.227 -4.594 1.00 25.44 C ATOM 59 CD LYS A 5 -5.265 -6.935 -5.316 1.00 53.34 C ATOM 60 CE LYS A 5 -6.101 -7.762 -4.338 1.00 54.44 C ATOM 61 NZ LYS A 5 -6.797 -6.881 -3.375 1.00 55.34 N1+ ATOM 0 H LYS A 5 -1.406 -6.334 -5.051 1.00 75.34 H new ATOM 0 HA LYS A 5 -3.322 -6.437 -7.100 1.00 44.05 H new ATOM 0 HB2 LYS A 5 -2.898 -4.468 -4.854 1.00 52.33 H new ATOM 0 HB3 LYS A 5 -4.316 -4.510 -5.883 1.00 52.33 H new ATOM 0 HG2 LYS A 5 -3.344 -6.951 -4.335 1.00 25.44 H new ATOM 0 HG3 LYS A 5 -4.480 -5.799 -3.659 1.00 25.44 H new ATOM 0 HD2 LYS A 5 -5.899 -6.198 -5.809 1.00 53.34 H new ATOM 0 HD3 LYS A 5 -4.864 -7.583 -6.096 1.00 53.34 H new ATOM 0 HE2 LYS A 5 -6.830 -8.357 -4.887 1.00 54.44 H new ATOM 0 HE3 LYS A 5 -5.458 -8.460 -3.802 1.00 54.44 H new ATOM 0 HZ1 LYS A 5 -7.637 -7.368 -3.003 1.00 55.34 H new ATOM 0 HZ2 LYS A 5 -6.155 -6.649 -2.590 1.00 55.34 H new ATOM 0 HZ3 LYS A 5 -7.089 -6.005 -3.854 1.00 55.34 H new ATOM 74 N GLY A 6 -1.259 -3.892 -7.287 1.00 50.24 N ATOM 75 CA GLY A 6 -0.752 -2.869 -8.186 1.00 73.13 C ATOM 76 C GLY A 6 -0.321 -3.479 -9.521 1.00 54.42 C ATOM 77 O GLY A 6 -0.179 -2.768 -10.515 1.00 0.33 O ATOM 0 H GLY A 6 -0.791 -3.934 -6.381 1.00 50.24 H new ATOM 0 HA2 GLY A 6 -1.521 -2.116 -8.357 1.00 73.13 H new ATOM 0 HA3 GLY A 6 0.094 -2.360 -7.724 1.00 73.13 H new ATOM 81 N LYS A 7 -0.123 -4.788 -9.502 1.00 72.11 N ATOM 82 CA LYS A 7 0.290 -5.502 -10.699 1.00 33.13 C ATOM 83 C LYS A 7 -0.948 -5.877 -11.515 1.00 72.23 C ATOM 84 O LYS A 7 -0.991 -5.650 -12.724 1.00 11.22 O ATOM 85 CB LYS A 7 1.172 -6.697 -10.333 1.00 21.32 C ATOM 86 CG LYS A 7 1.949 -7.198 -11.551 1.00 61.52 C ATOM 87 CD LYS A 7 3.282 -7.822 -11.133 1.00 32.11 C ATOM 88 CE LYS A 7 4.196 -8.027 -12.342 1.00 14.32 C ATOM 89 NZ LYS A 7 3.854 -9.285 -13.042 1.00 44.20 N1+ ATOM 0 H LYS A 7 -0.241 -5.374 -8.676 1.00 72.11 H new ATOM 0 HA LYS A 7 0.907 -4.863 -11.331 1.00 33.13 H new ATOM 0 HB2 LYS A 7 1.869 -6.411 -9.545 1.00 21.32 H new ATOM 0 HB3 LYS A 7 0.554 -7.502 -9.935 1.00 21.32 H new ATOM 0 HG2 LYS A 7 1.352 -7.934 -12.090 1.00 61.52 H new ATOM 0 HG3 LYS A 7 2.130 -6.370 -12.237 1.00 61.52 H new ATOM 0 HD2 LYS A 7 3.776 -7.179 -10.405 1.00 32.11 H new ATOM 0 HD3 LYS A 7 3.102 -8.779 -10.643 1.00 32.11 H new ATOM 0 HE2 LYS A 7 4.098 -7.185 -13.027 1.00 14.32 H new ATOM 0 HE3 LYS A 7 5.236 -8.055 -12.018 1.00 14.32 H new ATOM 0 HZ1 LYS A 7 4.484 -9.409 -13.860 1.00 44.20 H new ATOM 0 HZ2 LYS A 7 3.970 -10.087 -12.391 1.00 44.20 H new ATOM 0 HZ3 LYS A 7 2.867 -9.244 -13.368 1.00 44.20 H new ATOM 102 N LYS A 8 -1.925 -6.445 -10.823 1.00 14.31 N ATOM 103 CA LYS A 8 -3.161 -6.854 -11.470 1.00 71.23 C ATOM 104 C LYS A 8 -3.803 -5.641 -12.146 1.00 33.24 C ATOM 105 O LYS A 8 -4.329 -5.749 -13.252 1.00 33.30 O ATOM 106 CB LYS A 8 -4.079 -7.561 -10.471 1.00 4.10 C ATOM 107 CG LYS A 8 -5.104 -8.436 -11.194 1.00 33.13 C ATOM 108 CD LYS A 8 -6.357 -7.633 -11.550 1.00 22.11 C ATOM 109 CE LYS A 8 -7.086 -7.166 -10.289 1.00 14.34 C ATOM 110 NZ LYS A 8 -7.073 -8.229 -9.259 1.00 11.43 N1+ ATOM 0 H LYS A 8 -1.886 -6.632 -9.821 1.00 14.31 H new ATOM 0 HA LYS A 8 -2.959 -7.585 -12.253 1.00 71.23 H new ATOM 0 HB2 LYS A 8 -3.483 -8.175 -9.795 1.00 4.10 H new ATOM 0 HB3 LYS A 8 -4.594 -6.821 -9.858 1.00 4.10 H new ATOM 0 HG2 LYS A 8 -4.661 -8.847 -12.101 1.00 33.13 H new ATOM 0 HG3 LYS A 8 -5.377 -9.281 -10.562 1.00 33.13 H new ATOM 0 HD2 LYS A 8 -6.080 -6.770 -12.155 1.00 22.11 H new ATOM 0 HD3 LYS A 8 -7.026 -8.245 -12.155 1.00 22.11 H new ATOM 0 HE2 LYS A 8 -6.609 -6.267 -9.898 1.00 14.34 H new ATOM 0 HE3 LYS A 8 -8.115 -6.901 -10.534 1.00 14.34 H new ATOM 0 HZ1 LYS A 8 -7.808 -8.034 -8.549 1.00 11.43 H new ATOM 0 HZ2 LYS A 8 -7.260 -9.149 -9.707 1.00 11.43 H new ATOM 0 HZ3 LYS A 8 -6.142 -8.252 -8.796 1.00 11.43 H new ATOM 123 N ILE A 9 -3.739 -4.515 -11.451 1.00 15.44 N ATOM 124 CA ILE A 9 -4.308 -3.282 -11.971 1.00 60.11 C ATOM 125 C ILE A 9 -3.613 -2.917 -13.283 1.00 15.22 C ATOM 126 O ILE A 9 -4.177 -3.099 -14.361 1.00 74.43 O ATOM 127 CB ILE A 9 -4.248 -2.178 -10.914 1.00 1.54 C ATOM 128 CG1 ILE A 9 -4.869 -2.644 -9.596 1.00 64.24 C ATOM 129 CG2 ILE A 9 -4.896 -0.891 -11.429 1.00 30.43 C ATOM 130 CD1 ILE A 9 -4.156 -2.012 -8.399 1.00 25.42 C ATOM 0 H ILE A 9 -3.302 -4.430 -10.533 1.00 15.44 H new ATOM 0 HA ILE A 9 -5.365 -3.416 -12.199 1.00 60.11 H new ATOM 0 HB ILE A 9 -3.200 -1.954 -10.714 1.00 1.54 H new ATOM 0 HG12 ILE A 9 -5.926 -2.380 -9.575 1.00 64.24 H new ATOM 0 HG13 ILE A 9 -4.810 -3.730 -9.526 1.00 64.24 H new ATOM 0 HG21 ILE A 9 -4.840 -0.122 -10.659 1.00 30.43 H new ATOM 0 HG22 ILE A 9 -4.370 -0.550 -12.321 1.00 30.43 H new ATOM 0 HG23 ILE A 9 -5.940 -1.083 -11.675 1.00 30.43 H new ATOM 0 HD11 ILE A 9 -4.618 -2.360 -7.475 1.00 25.42 H new ATOM 0 HD12 ILE A 9 -3.104 -2.298 -8.409 1.00 25.42 H new ATOM 0 HD13 ILE A 9 -4.237 -0.927 -8.458 1.00 25.42 H new ATOM 142 N PHE A 10 -2.396 -2.410 -13.150 1.00 13.32 N ATOM 143 CA PHE A 10 -1.617 -2.017 -14.311 1.00 72.43 C ATOM 144 C PHE A 10 -1.758 -3.042 -15.438 1.00 75.11 C ATOM 145 O PHE A 10 -2.039 -2.681 -16.580 1.00 2.34 O ATOM 146 CB PHE A 10 -0.153 -1.960 -13.870 1.00 70.22 C ATOM 147 CG PHE A 10 0.662 -0.864 -14.559 1.00 44.23 C ATOM 148 CD1 PHE A 10 0.443 0.442 -14.252 1.00 11.20 C ATOM 149 CD2 PHE A 10 1.607 -1.197 -15.479 1.00 42.21 C ATOM 150 CE1 PHE A 10 1.200 1.459 -14.891 1.00 43.23 C ATOM 151 CE2 PHE A 10 2.364 -0.180 -16.119 1.00 53.34 C ATOM 152 CZ PHE A 10 2.145 1.126 -15.811 1.00 42.41 C ATOM 0 H PHE A 10 -1.930 -2.262 -12.255 1.00 13.32 H new ATOM 0 HA PHE A 10 -1.967 -1.055 -14.685 1.00 72.43 H new ATOM 0 HB2 PHE A 10 -0.115 -1.804 -12.792 1.00 70.22 H new ATOM 0 HB3 PHE A 10 0.314 -2.925 -14.069 1.00 70.22 H new ATOM 0 HD1 PHE A 10 -0.307 0.706 -13.522 1.00 11.20 H new ATOM 0 HD2 PHE A 10 1.782 -2.235 -15.723 1.00 42.21 H new ATOM 0 HE1 PHE A 10 1.026 2.496 -14.647 1.00 43.23 H new ATOM 0 HE2 PHE A 10 3.114 -0.444 -16.850 1.00 53.34 H new ATOM 0 HZ PHE A 10 2.721 1.899 -16.297 1.00 42.41 H new ATOM 162 N ILE A 11 -1.556 -4.301 -15.078 1.00 62.12 N ATOM 163 CA ILE A 11 -1.658 -5.382 -16.044 1.00 45.21 C ATOM 164 C ILE A 11 -2.823 -5.103 -16.994 1.00 24.11 C ATOM 165 O ILE A 11 -2.696 -5.274 -18.206 1.00 4.32 O ATOM 166 CB ILE A 11 -1.756 -6.732 -15.330 1.00 64.23 C ATOM 167 CG1 ILE A 11 -0.378 -7.209 -14.866 1.00 24.22 C ATOM 168 CG2 ILE A 11 -2.454 -7.769 -16.212 1.00 33.21 C ATOM 169 CD1 ILE A 11 -0.505 -8.313 -13.815 1.00 43.25 C ATOM 0 H ILE A 11 -1.322 -4.597 -14.130 1.00 62.12 H new ATOM 0 HA ILE A 11 -0.755 -5.435 -16.653 1.00 45.21 H new ATOM 0 HB ILE A 11 -2.369 -6.603 -14.438 1.00 64.23 H new ATOM 0 HG12 ILE A 11 0.189 -7.579 -15.720 1.00 24.22 H new ATOM 0 HG13 ILE A 11 0.181 -6.370 -14.451 1.00 24.22 H new ATOM 0 HG21 ILE A 11 -2.511 -8.719 -15.681 1.00 33.21 H new ATOM 0 HG22 ILE A 11 -3.461 -7.426 -16.450 1.00 33.21 H new ATOM 0 HG23 ILE A 11 -1.889 -7.902 -17.134 1.00 33.21 H new ATOM 0 HD11 ILE A 11 0.489 -8.634 -13.502 1.00 43.25 H new ATOM 0 HD12 ILE A 11 -1.052 -7.933 -12.952 1.00 43.25 H new ATOM 0 HD13 ILE A 11 -1.043 -9.160 -14.240 1.00 43.25 H new ATOM 181 N MET A 12 -3.933 -4.676 -16.410 1.00 20.04 N ATOM 182 CA MET A 12 -5.121 -4.372 -17.189 1.00 73.11 C ATOM 183 C MET A 12 -5.751 -3.053 -16.735 1.00 2.53 C ATOM 184 O MET A 12 -6.970 -2.960 -16.598 1.00 61.15 O ATOM 185 CB MET A 12 -6.138 -5.503 -17.035 1.00 10.44 C ATOM 186 CG MET A 12 -5.680 -6.758 -17.784 1.00 20.33 C ATOM 187 SD MET A 12 -6.642 -8.166 -17.261 1.00 23.32 S ATOM 188 CE MET A 12 -5.949 -8.431 -15.638 1.00 74.43 C ATOM 0 H MET A 12 -4.035 -4.533 -15.405 1.00 20.04 H new ATOM 0 HA MET A 12 -4.831 -4.274 -18.235 1.00 73.11 H new ATOM 0 HB2 MET A 12 -6.273 -5.734 -15.978 1.00 10.44 H new ATOM 0 HB3 MET A 12 -7.107 -5.180 -17.417 1.00 10.44 H new ATOM 0 HG2 MET A 12 -5.790 -6.611 -18.858 1.00 20.33 H new ATOM 0 HG3 MET A 12 -4.622 -6.939 -17.594 1.00 20.33 H new ATOM 0 HE1 MET A 12 -6.752 -8.620 -14.926 1.00 74.43 H new ATOM 0 HE2 MET A 12 -5.278 -9.290 -15.665 1.00 74.43 H new ATOM 0 HE3 MET A 12 -5.393 -7.545 -15.331 1.00 74.43 H new ATOM 198 N LYS A 13 -4.893 -2.068 -16.515 1.00 3.23 N ATOM 199 CA LYS A 13 -5.351 -0.761 -16.080 1.00 42.12 C ATOM 200 C LYS A 13 -4.575 0.324 -16.831 1.00 34.24 C ATOM 201 O LYS A 13 -5.166 1.272 -17.344 1.00 23.10 O ATOM 202 CB LYS A 13 -5.258 -0.640 -14.557 1.00 13.54 C ATOM 203 CG LYS A 13 -5.828 0.697 -14.077 1.00 61.54 C ATOM 204 CD LYS A 13 -7.288 0.548 -13.647 1.00 54.44 C ATOM 205 CE LYS A 13 -8.196 0.325 -14.858 1.00 54.34 C ATOM 206 NZ LYS A 13 -9.535 0.908 -14.616 1.00 20.13 N1+ ATOM 0 H LYS A 13 -3.883 -2.149 -16.630 1.00 3.23 H new ATOM 0 HA LYS A 13 -6.405 -0.627 -16.324 1.00 42.12 H new ATOM 0 HB2 LYS A 13 -5.803 -1.460 -14.090 1.00 13.54 H new ATOM 0 HB3 LYS A 13 -4.218 -0.729 -14.244 1.00 13.54 H new ATOM 0 HG2 LYS A 13 -5.235 1.070 -13.242 1.00 61.54 H new ATOM 0 HG3 LYS A 13 -5.754 1.436 -14.875 1.00 61.54 H new ATOM 0 HD2 LYS A 13 -7.384 -0.290 -12.957 1.00 54.44 H new ATOM 0 HD3 LYS A 13 -7.606 1.441 -13.109 1.00 54.44 H new ATOM 0 HE2 LYS A 13 -7.750 0.779 -15.743 1.00 54.34 H new ATOM 0 HE3 LYS A 13 -8.288 -0.742 -15.059 1.00 54.34 H new ATOM 0 HZ1 LYS A 13 -10.139 0.748 -15.448 1.00 20.13 H new ATOM 0 HZ2 LYS A 13 -9.965 0.456 -13.784 1.00 20.13 H new ATOM 0 HZ3 LYS A 13 -9.443 1.930 -14.446 1.00 20.13 H new ATOM 219 N CYS A 14 -3.262 0.145 -16.871 1.00 0.42 N ATOM 220 CA CYS A 14 -2.399 1.096 -17.551 1.00 73.31 C ATOM 221 C CYS A 14 -1.528 0.328 -18.547 1.00 61.22 C ATOM 222 O CYS A 14 -1.454 0.690 -19.720 1.00 3.21 O ATOM 223 CB CYS A 14 -1.556 1.903 -16.561 1.00 23.12 C ATOM 224 SG CYS A 14 -2.339 2.173 -14.929 1.00 24.50 S ATOM 0 H CYS A 14 -2.776 -0.643 -16.444 1.00 0.42 H new ATOM 0 HA CYS A 14 -3.008 1.824 -18.088 1.00 73.31 H new ATOM 0 HB2 CYS A 14 -0.606 1.390 -16.412 1.00 23.12 H new ATOM 0 HB3 CYS A 14 -1.329 2.873 -17.004 1.00 23.12 H new ATOM 229 N SER A 15 -0.893 -0.720 -18.043 1.00 53.01 N ATOM 230 CA SER A 15 -0.031 -1.543 -18.874 1.00 44.23 C ATOM 231 C SER A 15 -0.787 -1.995 -20.126 1.00 0.15 C ATOM 232 O SER A 15 -0.174 -2.364 -21.126 1.00 13.43 O ATOM 233 CB SER A 15 0.488 -2.756 -18.100 1.00 10.33 C ATOM 234 OG SER A 15 0.118 -3.984 -18.721 1.00 53.25 O ATOM 0 H SER A 15 -0.958 -1.018 -17.070 1.00 53.01 H new ATOM 0 HA SER A 15 0.829 -0.943 -19.173 1.00 44.23 H new ATOM 0 HB2 SER A 15 1.574 -2.701 -18.025 1.00 10.33 H new ATOM 0 HB3 SER A 15 0.097 -2.732 -17.083 1.00 10.33 H new ATOM 0 HG SER A 15 -0.806 -4.206 -18.481 1.00 53.25 H new ATOM 240 N GLN A 16 -2.107 -1.953 -20.028 1.00 52.31 N ATOM 241 CA GLN A 16 -2.953 -2.354 -21.139 1.00 24.53 C ATOM 242 C GLN A 16 -2.494 -1.673 -22.429 1.00 24.04 C ATOM 243 O GLN A 16 -2.458 -2.299 -23.487 1.00 52.22 O ATOM 244 CB GLN A 16 -4.423 -2.043 -20.848 1.00 34.30 C ATOM 245 CG GLN A 16 -5.310 -2.434 -22.033 1.00 64.14 C ATOM 246 CD GLN A 16 -5.405 -3.954 -22.169 1.00 25.22 C ATOM 247 OE1 GLN A 16 -4.867 -4.710 -21.375 1.00 33.12 O ATOM 248 NE2 GLN A 16 -6.115 -4.360 -23.217 1.00 5.30 N ATOM 0 H GLN A 16 -2.612 -1.647 -19.196 1.00 52.31 H new ATOM 0 HA GLN A 16 -2.862 -3.432 -21.269 1.00 24.53 H new ATOM 0 HB2 GLN A 16 -4.743 -2.582 -19.956 1.00 34.30 H new ATOM 0 HB3 GLN A 16 -4.539 -0.980 -20.637 1.00 34.30 H new ATOM 0 HG2 GLN A 16 -6.307 -2.014 -21.899 1.00 64.14 H new ATOM 0 HG3 GLN A 16 -4.905 -2.008 -22.951 1.00 64.14 H new ATOM 0 HE21 GLN A 16 -6.539 -3.675 -23.842 1.00 5.30 H new ATOM 0 HE22 GLN A 16 -6.236 -5.357 -23.396 1.00 5.30 H new ATOM 257 N CYS A 17 -2.153 -0.398 -22.299 1.00 3.32 N ATOM 258 CA CYS A 17 -1.697 0.374 -23.442 1.00 24.21 C ATOM 259 C CYS A 17 -0.233 0.753 -23.212 1.00 61.52 C ATOM 260 O CYS A 17 0.577 0.703 -24.137 1.00 14.11 O ATOM 261 CB CYS A 17 -2.575 1.605 -23.679 1.00 30.04 C ATOM 262 SG CYS A 17 -4.291 1.454 -23.062 1.00 4.14 S ATOM 0 H CYS A 17 -2.184 0.118 -21.420 1.00 3.32 H new ATOM 0 HA CYS A 17 -1.777 -0.228 -24.347 1.00 24.21 H new ATOM 0 HB2 CYS A 17 -2.106 2.465 -23.201 1.00 30.04 H new ATOM 0 HB3 CYS A 17 -2.605 1.812 -24.749 1.00 30.04 H new ATOM 267 N HIS A 18 0.062 1.123 -21.975 1.00 62.50 N ATOM 268 CA HIS A 18 1.415 1.509 -21.612 1.00 4.04 C ATOM 269 C HIS A 18 2.322 0.277 -21.624 1.00 22.22 C ATOM 270 O HIS A 18 1.888 -0.814 -21.990 1.00 62.34 O ATOM 271 CB HIS A 18 1.429 2.243 -20.269 1.00 40.31 C ATOM 272 CG HIS A 18 0.794 3.613 -20.312 1.00 54.33 C ATOM 273 ND1 HIS A 18 1.449 4.728 -20.804 1.00 50.21 N ATOM 274 CD2 HIS A 18 -0.442 4.035 -19.919 1.00 25.02 C ATOM 275 CE1 HIS A 18 0.635 5.768 -20.706 1.00 64.43 C ATOM 276 NE2 HIS A 18 -0.536 5.337 -20.157 1.00 53.31 N ATOM 0 H HIS A 18 -0.613 1.164 -21.211 1.00 62.50 H new ATOM 0 HA HIS A 18 1.806 2.211 -22.348 1.00 4.04 H new ATOM 0 HB2 HIS A 18 0.908 1.635 -19.529 1.00 40.31 H new ATOM 0 HB3 HIS A 18 2.461 2.342 -19.931 1.00 40.31 H new ATOM 0 HD1 HIS A 18 2.398 4.746 -21.179 1.00 50.21 H new ATOM 0 HD2 HIS A 18 -1.213 3.415 -19.487 1.00 25.02 H new ATOM 0 HE1 HIS A 18 0.860 6.780 -21.008 1.00 64.43 H new ATOM 284 N THR A 19 3.565 0.493 -21.218 1.00 13.43 N ATOM 285 CA THR A 19 4.536 -0.587 -21.177 1.00 60.21 C ATOM 286 C THR A 19 5.693 -0.227 -20.242 1.00 32.10 C ATOM 287 O THR A 19 6.481 0.670 -20.540 1.00 32.41 O ATOM 288 CB THR A 19 4.981 -0.878 -22.612 1.00 74.25 C ATOM 289 OG1 THR A 19 5.061 0.409 -23.217 1.00 32.15 O ATOM 290 CG2 THR A 19 3.906 -1.604 -23.421 1.00 61.22 C ATOM 0 H THR A 19 3.921 1.399 -20.915 1.00 13.43 H new ATOM 0 HA THR A 19 4.099 -1.497 -20.767 1.00 60.21 H new ATOM 0 HB THR A 19 5.891 -1.478 -22.596 1.00 74.25 H new ATOM 0 HG1 THR A 19 5.345 0.315 -24.150 1.00 32.15 H new ATOM 0 HG21 THR A 19 4.272 -1.786 -24.431 1.00 61.22 H new ATOM 0 HG22 THR A 19 3.671 -2.555 -22.943 1.00 61.22 H new ATOM 0 HG23 THR A 19 3.007 -0.989 -23.466 1.00 61.22 H new ATOM 298 N VAL A 20 5.760 -0.946 -19.131 1.00 73.30 N ATOM 299 CA VAL A 20 6.808 -0.713 -18.152 1.00 62.41 C ATOM 300 C VAL A 20 8.020 -1.585 -18.491 1.00 42.31 C ATOM 301 O VAL A 20 8.560 -2.268 -17.622 1.00 23.32 O ATOM 302 CB VAL A 20 6.270 -0.961 -16.741 1.00 73.02 C ATOM 303 CG1 VAL A 20 5.368 0.188 -16.290 1.00 11.15 C ATOM 304 CG2 VAL A 20 5.535 -2.300 -16.661 1.00 54.03 C ATOM 0 H VAL A 20 5.106 -1.690 -18.887 1.00 73.30 H new ATOM 0 HA VAL A 20 7.136 0.326 -18.183 1.00 62.41 H new ATOM 0 HB VAL A 20 7.121 -1.006 -16.061 1.00 73.02 H new ATOM 0 HG11 VAL A 20 4.999 -0.013 -15.284 1.00 11.15 H new ATOM 0 HG12 VAL A 20 5.936 1.118 -16.289 1.00 11.15 H new ATOM 0 HG13 VAL A 20 4.525 0.279 -16.975 1.00 11.15 H new ATOM 0 HG21 VAL A 20 5.163 -2.451 -15.648 1.00 54.03 H new ATOM 0 HG22 VAL A 20 4.697 -2.297 -17.358 1.00 54.03 H new ATOM 0 HG23 VAL A 20 6.220 -3.107 -16.920 1.00 54.03 H new ATOM 314 N GLU A 21 8.410 -1.532 -19.756 1.00 2.20 N ATOM 315 CA GLU A 21 9.548 -2.308 -20.221 1.00 22.52 C ATOM 316 C GLU A 21 10.766 -1.403 -20.411 1.00 34.35 C ATOM 317 O GLU A 21 10.650 -0.180 -20.352 1.00 52.54 O ATOM 318 CB GLU A 21 9.211 -3.054 -21.514 1.00 61.35 C ATOM 319 CG GLU A 21 7.791 -3.620 -21.466 1.00 1.24 C ATOM 320 CD GLU A 21 7.604 -4.722 -22.510 1.00 73.45 C ATOM 321 OE1 GLU A 21 8.500 -4.952 -23.336 1.00 31.11 O ATOM 322 OE2 GLU A 21 6.481 -5.354 -22.442 1.00 44.15 O1- ATOM 0 H GLU A 21 7.959 -0.964 -20.473 1.00 2.20 H new ATOM 0 HA GLU A 21 9.789 -3.053 -19.463 1.00 22.52 H new ATOM 0 HB2 GLU A 21 9.308 -2.378 -22.364 1.00 61.35 H new ATOM 0 HB3 GLU A 21 9.924 -3.864 -21.667 1.00 61.35 H new ATOM 0 HG2 GLU A 21 7.588 -4.018 -20.472 1.00 1.24 H new ATOM 0 HG3 GLU A 21 7.071 -2.821 -21.643 1.00 1.24 H new ATOM 330 N LYS A 22 11.907 -2.038 -20.638 1.00 34.22 N ATOM 331 CA LYS A 22 13.145 -1.306 -20.838 1.00 44.40 C ATOM 332 C LYS A 22 13.279 -0.932 -22.315 1.00 4.32 C ATOM 333 O LYS A 22 14.323 -1.156 -22.925 1.00 2.32 O ATOM 334 CB LYS A 22 14.333 -2.102 -20.295 1.00 74.13 C ATOM 335 CG LYS A 22 15.643 -1.340 -20.501 1.00 50.22 C ATOM 336 CD LYS A 22 15.457 0.155 -20.237 1.00 63.22 C ATOM 337 CE LYS A 22 16.805 0.874 -20.177 1.00 63.42 C ATOM 338 NZ LYS A 22 17.512 0.545 -18.919 1.00 43.00 N1+ ATOM 0 H LYS A 22 11.999 -3.053 -20.688 1.00 34.22 H new ATOM 0 HA LYS A 22 13.131 -0.374 -20.273 1.00 44.40 H new ATOM 0 HB2 LYS A 22 14.187 -2.301 -19.233 1.00 74.13 H new ATOM 0 HB3 LYS A 22 14.387 -3.068 -20.796 1.00 74.13 H new ATOM 0 HG2 LYS A 22 16.408 -1.738 -19.834 1.00 50.22 H new ATOM 0 HG3 LYS A 22 15.999 -1.491 -21.520 1.00 50.22 H new ATOM 0 HD2 LYS A 22 14.842 0.593 -21.023 1.00 63.22 H new ATOM 0 HD3 LYS A 22 14.923 0.298 -19.298 1.00 63.22 H new ATOM 0 HE2 LYS A 22 17.417 0.584 -21.031 1.00 63.42 H new ATOM 0 HE3 LYS A 22 16.653 1.951 -20.245 1.00 63.42 H new ATOM 0 HZ1 LYS A 22 18.289 1.220 -18.771 1.00 43.00 H new ATOM 0 HZ2 LYS A 22 16.847 0.603 -18.122 1.00 43.00 H new ATOM 0 HZ3 LYS A 22 17.897 -0.419 -18.979 1.00 43.00 H new ATOM 351 N GLY A 23 12.205 -0.368 -22.849 1.00 52.14 N ATOM 352 CA GLY A 23 12.189 0.038 -24.245 1.00 30.32 C ATOM 353 C GLY A 23 10.970 -0.536 -24.970 1.00 2.14 C ATOM 354 O GLY A 23 11.093 -1.067 -26.073 1.00 23.14 O ATOM 0 H GLY A 23 11.340 -0.183 -22.341 1.00 52.14 H new ATOM 0 HA2 GLY A 23 12.176 1.126 -24.311 1.00 30.32 H new ATOM 0 HA3 GLY A 23 13.101 -0.301 -24.736 1.00 30.32 H new ATOM 358 N GLY A 24 9.821 -0.411 -24.321 1.00 32.53 N ATOM 359 CA GLY A 24 8.582 -0.913 -24.890 1.00 33.34 C ATOM 360 C GLY A 24 8.318 -0.290 -26.262 1.00 72.53 C ATOM 361 O GLY A 24 9.237 0.209 -26.909 1.00 13.20 O ATOM 0 H GLY A 24 9.723 0.031 -23.407 1.00 32.53 H new ATOM 0 HA2 GLY A 24 8.633 -1.998 -24.983 1.00 33.34 H new ATOM 0 HA3 GLY A 24 7.752 -0.689 -24.219 1.00 33.34 H new ATOM 365 N LYS A 25 7.057 -0.339 -26.666 1.00 11.42 N ATOM 366 CA LYS A 25 6.660 0.214 -27.950 1.00 2.02 C ATOM 367 C LYS A 25 5.784 1.447 -27.720 1.00 31.52 C ATOM 368 O LYS A 25 5.271 1.652 -26.621 1.00 72.44 O ATOM 369 CB LYS A 25 5.995 -0.860 -28.814 1.00 24.30 C ATOM 370 CG LYS A 25 6.846 -2.132 -28.858 1.00 22.43 C ATOM 371 CD LYS A 25 7.817 -2.101 -30.039 1.00 53.42 C ATOM 372 CE LYS A 25 9.117 -1.388 -29.662 1.00 11.53 C ATOM 373 NZ LYS A 25 10.233 -1.859 -30.512 1.00 63.31 N1+ ATOM 0 H LYS A 25 6.297 -0.753 -26.127 1.00 11.42 H new ATOM 0 HA LYS A 25 7.535 0.544 -28.510 1.00 2.02 H new ATOM 0 HB2 LYS A 25 5.007 -1.092 -28.416 1.00 24.30 H new ATOM 0 HB3 LYS A 25 5.850 -0.480 -29.825 1.00 24.30 H new ATOM 0 HG2 LYS A 25 7.403 -2.233 -27.927 1.00 22.43 H new ATOM 0 HG3 LYS A 25 6.198 -3.005 -28.938 1.00 22.43 H new ATOM 0 HD2 LYS A 25 8.037 -3.119 -30.361 1.00 53.42 H new ATOM 0 HD3 LYS A 25 7.351 -1.593 -30.884 1.00 53.42 H new ATOM 0 HE2 LYS A 25 8.994 -0.311 -29.777 1.00 11.53 H new ATOM 0 HE3 LYS A 25 9.348 -1.572 -28.613 1.00 11.53 H new ATOM 0 HZ1 LYS A 25 11.107 -1.365 -30.242 1.00 63.31 H new ATOM 0 HZ2 LYS A 25 10.360 -2.883 -30.382 1.00 63.31 H new ATOM 0 HZ3 LYS A 25 10.017 -1.661 -31.510 1.00 63.31 H new ATOM 386 N HIS A 26 5.640 2.235 -28.775 1.00 25.51 N ATOM 387 CA HIS A 26 4.834 3.443 -28.701 1.00 74.44 C ATOM 388 C HIS A 26 3.392 3.122 -29.098 1.00 45.22 C ATOM 389 O HIS A 26 2.772 3.869 -29.854 1.00 2.22 O ATOM 390 CB HIS A 26 5.449 4.558 -29.550 1.00 11.11 C ATOM 391 CG HIS A 26 6.538 5.335 -28.848 1.00 12.42 C ATOM 392 ND1 HIS A 26 6.941 5.057 -27.554 1.00 62.23 N ATOM 393 CD2 HIS A 26 7.301 6.382 -29.273 1.00 45.21 C ATOM 394 CE1 HIS A 26 7.904 5.905 -27.226 1.00 75.04 C ATOM 395 NE2 HIS A 26 8.125 6.726 -28.292 1.00 43.14 N ATOM 0 H HIS A 26 6.067 2.062 -29.685 1.00 25.51 H new ATOM 0 HA HIS A 26 4.818 3.813 -27.676 1.00 74.44 H new ATOM 0 HB2 HIS A 26 5.857 4.123 -30.462 1.00 11.11 H new ATOM 0 HB3 HIS A 26 4.661 5.248 -29.851 1.00 11.11 H new ATOM 0 HD2 HIS A 26 7.244 6.852 -30.244 1.00 45.21 H new ATOM 0 HE1 HIS A 26 8.423 5.940 -26.280 1.00 75.04 H new ATOM 0 HE2 HIS A 26 8.811 7.480 -28.329 1.00 43.14 H new ATOM 403 N LYS A 27 2.900 2.012 -28.570 1.00 44.03 N ATOM 404 CA LYS A 27 1.541 1.583 -28.860 1.00 53.42 C ATOM 405 C LYS A 27 0.570 2.714 -28.515 1.00 34.44 C ATOM 406 O LYS A 27 0.991 3.840 -28.251 1.00 33.44 O ATOM 407 CB LYS A 27 1.231 0.266 -28.145 1.00 74.10 C ATOM 408 CG LYS A 27 1.988 -0.898 -28.788 1.00 42.43 C ATOM 409 CD LYS A 27 1.633 -1.031 -30.270 1.00 54.03 C ATOM 410 CE LYS A 27 0.138 -0.797 -30.498 1.00 14.52 C ATOM 411 NZ LYS A 27 -0.311 -1.483 -31.730 1.00 5.14 N1+ ATOM 0 H LYS A 27 3.417 1.396 -27.943 1.00 44.03 H new ATOM 0 HA LYS A 27 1.425 1.376 -29.924 1.00 53.42 H new ATOM 0 HB2 LYS A 27 1.505 0.346 -27.093 1.00 74.10 H new ATOM 0 HB3 LYS A 27 0.159 0.072 -28.181 1.00 74.10 H new ATOM 0 HG2 LYS A 27 3.061 -0.742 -28.680 1.00 42.43 H new ATOM 0 HG3 LYS A 27 1.747 -1.825 -28.268 1.00 42.43 H new ATOM 0 HD2 LYS A 27 2.210 -0.313 -30.852 1.00 54.03 H new ATOM 0 HD3 LYS A 27 1.908 -2.024 -30.626 1.00 54.03 H new ATOM 0 HE2 LYS A 27 -0.428 -1.165 -29.643 1.00 14.52 H new ATOM 0 HE3 LYS A 27 -0.061 0.272 -30.576 1.00 14.52 H new ATOM 0 HZ1 LYS A 27 -1.328 -1.314 -31.870 1.00 5.14 H new ATOM 0 HZ2 LYS A 27 0.217 -1.113 -32.546 1.00 5.14 H new ATOM 0 HZ3 LYS A 27 -0.139 -2.505 -31.641 1.00 5.14 H new ATOM 424 N THR A 28 -0.710 2.375 -28.527 1.00 74.51 N ATOM 425 CA THR A 28 -1.745 3.348 -28.219 1.00 2.42 C ATOM 426 C THR A 28 -1.275 4.293 -27.111 1.00 41.14 C ATOM 427 O THR A 28 -1.662 5.460 -27.081 1.00 32.05 O ATOM 428 CB THR A 28 -3.022 2.584 -27.864 1.00 52.12 C ATOM 429 OG1 THR A 28 -3.545 2.177 -29.125 1.00 43.31 O ATOM 430 CG2 THR A 28 -4.108 3.494 -27.285 1.00 32.01 C ATOM 0 H THR A 28 -1.055 1.440 -28.745 1.00 74.51 H new ATOM 0 HA THR A 28 -1.958 3.984 -29.078 1.00 2.42 H new ATOM 0 HB THR A 28 -2.787 1.798 -27.146 1.00 52.12 H new ATOM 0 HG1 THR A 28 -4.374 1.673 -28.988 1.00 43.31 H new ATOM 0 HG21 THR A 28 -4.992 2.901 -27.050 1.00 32.01 H new ATOM 0 HG22 THR A 28 -3.738 3.969 -26.376 1.00 32.01 H new ATOM 0 HG23 THR A 28 -4.368 4.260 -28.015 1.00 32.01 H new ATOM 438 N GLY A 29 -0.446 3.754 -26.229 1.00 64.54 N ATOM 439 CA GLY A 29 0.081 4.535 -25.122 1.00 55.30 C ATOM 440 C GLY A 29 1.609 4.475 -25.088 1.00 1.42 C ATOM 441 O GLY A 29 2.209 3.531 -25.602 1.00 41.14 O ATOM 0 H GLY A 29 -0.126 2.786 -26.258 1.00 64.54 H new ATOM 0 HA2 GLY A 29 -0.244 5.571 -25.216 1.00 55.30 H new ATOM 0 HA3 GLY A 29 -0.322 4.159 -24.182 1.00 55.30 H new ATOM 445 N PRO A 30 2.211 5.523 -24.463 1.00 74.54 N ATOM 446 CA PRO A 30 3.658 5.598 -24.356 1.00 74.11 C ATOM 447 C PRO A 30 4.181 4.622 -23.300 1.00 24.32 C ATOM 448 O PRO A 30 3.403 4.054 -22.534 1.00 24.23 O ATOM 449 CB PRO A 30 3.952 7.051 -24.019 1.00 41.30 C ATOM 450 CG PRO A 30 2.648 7.630 -23.495 1.00 54.01 C ATOM 451 CD PRO A 30 1.533 6.658 -23.845 1.00 12.13 C ATOM 0 HA PRO A 30 4.164 5.306 -25.276 1.00 74.11 H new ATOM 0 HB2 PRO A 30 4.741 7.126 -23.271 1.00 41.30 H new ATOM 0 HB3 PRO A 30 4.295 7.594 -24.900 1.00 41.30 H new ATOM 0 HG2 PRO A 30 2.702 7.777 -22.416 1.00 54.01 H new ATOM 0 HG3 PRO A 30 2.457 8.606 -23.941 1.00 54.01 H new ATOM 0 HD2 PRO A 30 0.980 6.353 -22.956 1.00 12.13 H new ATOM 0 HD3 PRO A 30 0.814 7.110 -24.528 1.00 12.13 H new ATOM 459 N ASN A 31 5.496 4.458 -23.292 1.00 21.33 N ATOM 460 CA ASN A 31 6.132 3.560 -22.343 1.00 33.24 C ATOM 461 C ASN A 31 6.168 4.224 -20.966 1.00 11.33 C ATOM 462 O ASN A 31 6.099 5.448 -20.860 1.00 70.42 O ATOM 463 CB ASN A 31 7.572 3.252 -22.757 1.00 44.34 C ATOM 464 CG ASN A 31 8.261 2.359 -21.723 1.00 45.33 C ATOM 465 OD1 ASN A 31 8.651 2.792 -20.650 1.00 35.40 O ATOM 466 ND2 ASN A 31 8.388 1.090 -22.102 1.00 71.13 N ATOM 0 H ASN A 31 6.138 4.932 -23.927 1.00 21.33 H new ATOM 0 HA ASN A 31 5.558 2.634 -22.318 1.00 33.24 H new ATOM 0 HB2 ASN A 31 7.577 2.759 -23.729 1.00 44.34 H new ATOM 0 HB3 ASN A 31 8.129 4.182 -22.868 1.00 44.34 H new ATOM 0 HD21 ASN A 31 8.833 0.414 -21.481 1.00 71.13 H new ATOM 0 HD22 ASN A 31 8.040 0.793 -23.014 1.00 71.13 H new ATOM 473 N LEU A 32 6.276 3.388 -19.943 1.00 25.52 N ATOM 474 CA LEU A 32 6.323 3.879 -18.577 1.00 3.12 C ATOM 475 C LEU A 32 7.488 3.216 -17.840 1.00 43.31 C ATOM 476 O LEU A 32 7.278 2.426 -16.920 1.00 21.41 O ATOM 477 CB LEU A 32 4.969 3.681 -17.890 1.00 53.22 C ATOM 478 CG LEU A 32 3.777 4.385 -18.542 1.00 2.33 C ATOM 479 CD1 LEU A 32 2.472 4.029 -17.827 1.00 33.31 C ATOM 480 CD2 LEU A 32 4.001 5.897 -18.604 1.00 64.04 C ATOM 0 H LEU A 32 6.332 2.374 -20.034 1.00 25.52 H new ATOM 0 HA LEU A 32 6.508 4.953 -18.565 1.00 3.12 H new ATOM 0 HB2 LEU A 32 4.757 2.613 -17.850 1.00 53.22 H new ATOM 0 HB3 LEU A 32 5.052 4.028 -16.860 1.00 53.22 H new ATOM 0 HG LEU A 32 3.690 4.029 -19.569 1.00 2.33 H new ATOM 0 HD11 LEU A 32 1.641 4.542 -18.310 1.00 33.31 H new ATOM 0 HD12 LEU A 32 2.312 2.952 -17.877 1.00 33.31 H new ATOM 0 HD13 LEU A 32 2.533 4.339 -16.784 1.00 33.31 H new ATOM 0 HD21 LEU A 32 3.139 6.374 -19.072 1.00 64.04 H new ATOM 0 HD22 LEU A 32 4.128 6.288 -17.594 1.00 64.04 H new ATOM 0 HD23 LEU A 32 4.895 6.109 -19.190 1.00 64.04 H new ATOM 492 N HIS A 33 8.692 3.563 -18.271 1.00 23.30 N ATOM 493 CA HIS A 33 9.891 3.011 -17.664 1.00 74.15 C ATOM 494 C HIS A 33 10.819 4.150 -17.235 1.00 20.01 C ATOM 495 O HIS A 33 11.684 4.573 -18.001 1.00 41.10 O ATOM 496 CB HIS A 33 10.571 2.017 -18.609 1.00 31.34 C ATOM 497 CG HIS A 33 11.393 0.965 -17.904 1.00 51.32 C ATOM 498 ND1 HIS A 33 12.769 1.047 -17.780 1.00 11.24 N ATOM 499 CD2 HIS A 33 11.020 -0.193 -17.287 1.00 72.42 C ATOM 500 CE1 HIS A 33 13.193 -0.018 -17.118 1.00 33.45 C ATOM 501 NE2 HIS A 33 12.109 -0.786 -16.813 1.00 33.01 N ATOM 0 H HIS A 33 8.863 4.219 -19.033 1.00 23.30 H new ATOM 0 HA HIS A 33 9.624 2.448 -16.769 1.00 74.15 H new ATOM 0 HB2 HIS A 33 9.808 1.524 -19.212 1.00 31.34 H new ATOM 0 HB3 HIS A 33 11.214 2.566 -19.296 1.00 31.34 H new ATOM 0 HD2 HIS A 33 10.010 -0.564 -17.199 1.00 72.42 H new ATOM 0 HE1 HIS A 33 14.219 -0.240 -16.864 1.00 33.45 H new ATOM 0 HE2 HIS A 33 12.131 -1.670 -16.305 1.00 33.01 H new ATOM 509 N GLY A 34 10.609 4.613 -16.012 1.00 13.14 N ATOM 510 CA GLY A 34 11.415 5.693 -15.472 1.00 20.04 C ATOM 511 C GLY A 34 10.764 7.052 -15.741 1.00 32.42 C ATOM 512 O GLY A 34 11.433 8.083 -15.704 1.00 44.34 O ATOM 0 H GLY A 34 9.891 4.259 -15.379 1.00 13.14 H new ATOM 0 HA2 GLY A 34 11.544 5.554 -14.399 1.00 20.04 H new ATOM 0 HA3 GLY A 34 12.409 5.668 -15.918 1.00 20.04 H new ATOM 516 N LEU A 35 9.467 7.007 -16.006 1.00 32.24 N ATOM 517 CA LEU A 35 8.718 8.222 -16.283 1.00 31.25 C ATOM 518 C LEU A 35 8.726 9.114 -15.040 1.00 52.04 C ATOM 519 O LEU A 35 8.470 10.314 -15.132 1.00 22.11 O ATOM 520 CB LEU A 35 7.313 7.882 -16.786 1.00 41.23 C ATOM 521 CG LEU A 35 6.312 9.039 -16.812 1.00 31.03 C ATOM 522 CD1 LEU A 35 6.471 9.872 -18.085 1.00 5.42 C ATOM 523 CD2 LEU A 35 4.881 8.528 -16.636 1.00 1.05 C ATOM 0 H LEU A 35 8.915 6.149 -16.035 1.00 32.24 H new ATOM 0 HA LEU A 35 9.191 8.787 -17.086 1.00 31.25 H new ATOM 0 HB2 LEU A 35 7.398 7.478 -17.795 1.00 41.23 H new ATOM 0 HB3 LEU A 35 6.906 7.089 -16.158 1.00 41.23 H new ATOM 0 HG LEU A 35 6.526 9.696 -15.969 1.00 31.03 H new ATOM 0 HD11 LEU A 35 5.748 10.688 -18.079 1.00 5.42 H new ATOM 0 HD12 LEU A 35 7.480 10.282 -18.128 1.00 5.42 H new ATOM 0 HD13 LEU A 35 6.298 9.241 -18.957 1.00 5.42 H new ATOM 0 HD21 LEU A 35 4.189 9.370 -16.658 1.00 1.05 H new ATOM 0 HD22 LEU A 35 4.639 7.838 -17.444 1.00 1.05 H new ATOM 0 HD23 LEU A 35 4.794 8.012 -15.680 1.00 1.05 H new ATOM 535 N PHE A 36 9.022 8.494 -13.907 1.00 20.52 N ATOM 536 CA PHE A 36 9.068 9.218 -12.649 1.00 73.41 C ATOM 537 C PHE A 36 10.329 10.080 -12.556 1.00 62.01 C ATOM 538 O PHE A 36 11.418 9.567 -12.302 1.00 45.32 O ATOM 539 CB PHE A 36 9.096 8.172 -11.532 1.00 3.55 C ATOM 540 CG PHE A 36 7.763 7.453 -11.319 1.00 31.21 C ATOM 541 CD1 PHE A 36 7.357 6.499 -12.198 1.00 55.31 C ATOM 542 CD2 PHE A 36 6.983 7.769 -10.249 1.00 21.25 C ATOM 543 CE1 PHE A 36 6.119 5.831 -12.000 1.00 43.54 C ATOM 544 CE2 PHE A 36 5.746 7.101 -10.052 1.00 11.12 C ATOM 545 CZ PHE A 36 5.340 6.147 -10.931 1.00 24.50 C ATOM 0 H PHE A 36 9.232 7.499 -13.834 1.00 20.52 H new ATOM 0 HA PHE A 36 8.204 9.877 -12.568 1.00 73.41 H new ATOM 0 HB2 PHE A 36 9.864 7.432 -11.760 1.00 3.55 H new ATOM 0 HB3 PHE A 36 9.388 8.658 -10.601 1.00 3.55 H new ATOM 0 HD1 PHE A 36 7.976 6.249 -13.047 1.00 55.31 H new ATOM 0 HD2 PHE A 36 7.305 8.527 -9.551 1.00 21.25 H new ATOM 0 HE1 PHE A 36 5.797 5.073 -12.698 1.00 43.54 H new ATOM 0 HE2 PHE A 36 5.127 7.351 -9.203 1.00 11.12 H new ATOM 0 HZ PHE A 36 4.398 5.640 -10.780 1.00 24.50 H new ATOM 555 N GLY A 37 10.139 11.375 -12.767 1.00 72.03 N ATOM 556 CA GLY A 37 11.249 12.312 -12.711 1.00 54.23 C ATOM 557 C GLY A 37 11.357 13.110 -14.011 1.00 11.10 C ATOM 558 O GLY A 37 11.687 14.295 -13.990 1.00 34.13 O ATOM 0 H GLY A 37 9.234 11.797 -12.977 1.00 72.03 H new ATOM 0 HA2 GLY A 37 11.112 12.994 -11.872 1.00 54.23 H new ATOM 0 HA3 GLY A 37 12.178 11.771 -12.534 1.00 54.23 H new ATOM 562 N ARG A 38 11.073 12.430 -15.112 1.00 20.32 N ATOM 563 CA ARG A 38 11.136 13.061 -16.419 1.00 21.31 C ATOM 564 C ARG A 38 9.855 13.853 -16.687 1.00 12.13 C ATOM 565 O ARG A 38 8.820 13.593 -16.075 1.00 64.01 O ATOM 566 CB ARG A 38 11.326 12.021 -17.525 1.00 72.11 C ATOM 567 CG ARG A 38 10.012 11.296 -17.827 1.00 4.21 C ATOM 568 CD ARG A 38 10.196 10.270 -18.947 1.00 70.22 C ATOM 569 NE ARG A 38 8.933 10.113 -19.702 1.00 24.34 N ATOM 570 CZ ARG A 38 8.617 9.020 -20.429 1.00 4.41 C ATOM 571 NH1 ARG A 38 9.471 7.976 -20.504 1.00 32.22 N ATOM 572 NH2 ARG A 38 7.460 8.986 -21.063 1.00 41.32 N1+ ATOM 0 H ARG A 38 10.799 11.448 -15.126 1.00 20.32 H new ATOM 0 HA ARG A 38 11.992 13.736 -16.421 1.00 21.31 H new ATOM 0 HB2 ARG A 38 11.693 12.508 -18.428 1.00 72.11 H new ATOM 0 HB3 ARG A 38 12.084 11.298 -17.223 1.00 72.11 H new ATOM 0 HG2 ARG A 38 9.653 10.797 -16.927 1.00 4.21 H new ATOM 0 HG3 ARG A 38 9.250 12.021 -18.115 1.00 4.21 H new ATOM 0 HD2 ARG A 38 10.993 10.591 -19.618 1.00 70.22 H new ATOM 0 HD3 ARG A 38 10.500 9.311 -18.527 1.00 70.22 H new ATOM 0 HE ARG A 38 8.259 10.878 -19.671 1.00 24.34 H new ATOM 0 HH11 ARG A 38 10.362 8.010 -20.009 1.00 32.22 H new ATOM 0 HH12 ARG A 38 9.224 7.154 -21.055 1.00 32.22 H new ATOM 0 HH21 ARG A 38 6.820 9.778 -20.999 1.00 41.32 H new ATOM 0 HH22 ARG A 38 7.206 8.168 -21.617 1.00 41.32 H new ATOM 585 N LYS A 39 9.965 14.804 -17.604 1.00 13.22 N ATOM 586 CA LYS A 39 8.828 15.636 -17.960 1.00 74.33 C ATOM 587 C LYS A 39 7.982 14.911 -19.009 1.00 3.51 C ATOM 588 O LYS A 39 8.287 13.781 -19.386 1.00 62.53 O ATOM 589 CB LYS A 39 9.298 17.024 -18.401 1.00 1.41 C ATOM 590 CG LYS A 39 9.670 17.886 -17.192 1.00 54.01 C ATOM 591 CD LYS A 39 9.409 19.366 -17.474 1.00 44.05 C ATOM 592 CE LYS A 39 10.368 20.253 -16.679 1.00 41.14 C ATOM 593 NZ LYS A 39 11.771 19.964 -17.053 1.00 34.23 N1+ ATOM 0 H LYS A 39 10.824 15.017 -18.111 1.00 13.22 H new ATOM 0 HA LYS A 39 8.189 15.802 -17.093 1.00 74.33 H new ATOM 0 HB2 LYS A 39 10.159 16.927 -19.062 1.00 1.41 H new ATOM 0 HB3 LYS A 39 8.510 17.514 -18.973 1.00 1.41 H new ATOM 0 HG2 LYS A 39 9.092 17.570 -16.324 1.00 54.01 H new ATOM 0 HG3 LYS A 39 10.722 17.739 -16.946 1.00 54.01 H new ATOM 0 HD2 LYS A 39 9.525 19.563 -18.540 1.00 44.05 H new ATOM 0 HD3 LYS A 39 8.380 19.613 -17.214 1.00 44.05 H new ATOM 0 HE2 LYS A 39 10.144 21.303 -16.868 1.00 41.14 H new ATOM 0 HE3 LYS A 39 10.228 20.085 -15.611 1.00 41.14 H new ATOM 0 HZ1 LYS A 39 12.308 19.694 -16.204 1.00 34.23 H new ATOM 0 HZ2 LYS A 39 11.793 19.183 -17.740 1.00 34.23 H new ATOM 0 HZ3 LYS A 39 12.198 20.811 -17.478 1.00 34.23 H new ATOM 606 N THR A 40 6.934 15.592 -19.450 1.00 65.31 N ATOM 607 CA THR A 40 6.042 15.028 -20.448 1.00 31.43 C ATOM 608 C THR A 40 6.552 15.337 -21.856 1.00 44.43 C ATOM 609 O THR A 40 7.538 16.054 -22.020 1.00 33.44 O ATOM 610 CB THR A 40 4.634 15.565 -20.181 1.00 11.21 C ATOM 611 OG1 THR A 40 4.750 16.968 -20.403 1.00 13.44 O ATOM 612 CG2 THR A 40 4.235 15.454 -18.707 1.00 70.11 C ATOM 0 H THR A 40 6.683 16.529 -19.134 1.00 65.31 H new ATOM 0 HA THR A 40 6.010 13.941 -20.380 1.00 31.43 H new ATOM 0 HB THR A 40 3.916 15.021 -20.794 1.00 11.21 H new ATOM 0 HG1 THR A 40 4.037 17.264 -21.007 1.00 13.44 H new ATOM 0 HG21 THR A 40 3.228 15.849 -18.572 1.00 70.11 H new ATOM 0 HG22 THR A 40 4.259 14.408 -18.401 1.00 70.11 H new ATOM 0 HG23 THR A 40 4.934 16.026 -18.097 1.00 70.11 H new ATOM 620 N GLY A 41 5.858 14.779 -22.838 1.00 74.22 N ATOM 621 CA GLY A 41 6.229 14.987 -24.227 1.00 71.51 C ATOM 622 C GLY A 41 7.744 14.871 -24.414 1.00 41.34 C ATOM 623 O GLY A 41 8.371 15.759 -24.989 1.00 43.02 O ATOM 0 H GLY A 41 5.042 14.184 -22.699 1.00 74.22 H new ATOM 0 HA2 GLY A 41 5.724 14.253 -24.856 1.00 71.51 H new ATOM 0 HA3 GLY A 41 5.893 15.971 -24.553 1.00 71.51 H new ATOM 627 N GLN A 42 8.286 13.770 -23.916 1.00 44.12 N ATOM 628 CA GLN A 42 9.715 13.527 -24.021 1.00 73.11 C ATOM 629 C GLN A 42 9.990 12.397 -25.016 1.00 50.22 C ATOM 630 O GLN A 42 10.870 12.514 -25.866 1.00 50.14 O ATOM 631 CB GLN A 42 10.319 13.211 -22.651 1.00 52.53 C ATOM 632 CG GLN A 42 10.310 14.447 -21.749 1.00 41.42 C ATOM 633 CD GLN A 42 10.928 15.651 -22.464 1.00 13.22 C ATOM 634 OE1 GLN A 42 12.133 15.837 -22.493 1.00 42.03 O ATOM 635 NE2 GLN A 42 10.037 16.454 -23.037 1.00 33.53 N ATOM 0 H GLN A 42 7.762 13.036 -23.439 1.00 44.12 H new ATOM 0 HA GLN A 42 10.192 14.434 -24.391 1.00 73.11 H new ATOM 0 HB2 GLN A 42 9.755 12.407 -22.178 1.00 52.53 H new ATOM 0 HB3 GLN A 42 11.341 12.854 -22.774 1.00 52.53 H new ATOM 0 HG2 GLN A 42 9.287 14.680 -21.455 1.00 41.42 H new ATOM 0 HG3 GLN A 42 10.865 14.238 -20.834 1.00 41.42 H new ATOM 0 HE21 GLN A 42 9.042 16.239 -22.974 1.00 33.53 H new ATOM 0 HE22 GLN A 42 10.348 17.285 -23.539 1.00 33.53 H new ATOM 644 N ALA A 43 9.220 11.328 -24.875 1.00 21.43 N ATOM 645 CA ALA A 43 9.369 10.178 -25.751 1.00 13.43 C ATOM 646 C ALA A 43 9.521 10.658 -27.195 1.00 25.42 C ATOM 647 O ALA A 43 8.542 11.042 -27.832 1.00 21.44 O ATOM 648 CB ALA A 43 8.174 9.240 -25.571 1.00 52.04 C ATOM 0 H ALA A 43 8.491 11.234 -24.168 1.00 21.43 H new ATOM 0 HA ALA A 43 10.266 9.615 -25.495 1.00 13.43 H new ATOM 0 HB1 ALA A 43 8.286 8.378 -26.228 1.00 52.04 H new ATOM 0 HB2 ALA A 43 8.128 8.903 -24.535 1.00 52.04 H new ATOM 0 HB3 ALA A 43 7.255 9.770 -25.821 1.00 52.04 H new ATOM 654 N PRO A 44 10.791 10.620 -27.683 1.00 54.23 N ATOM 655 CA PRO A 44 11.083 11.047 -29.040 1.00 32.32 C ATOM 656 C PRO A 44 10.625 9.999 -30.056 1.00 45.34 C ATOM 657 O PRO A 44 10.674 8.801 -29.782 1.00 73.41 O ATOM 658 CB PRO A 44 12.586 11.279 -29.063 1.00 53.35 C ATOM 659 CG PRO A 44 13.142 10.534 -27.862 1.00 23.34 C ATOM 660 CD PRO A 44 11.975 10.172 -26.957 1.00 50.12 C ATOM 0 HA PRO A 44 10.548 11.954 -29.320 1.00 32.32 H new ATOM 0 HB2 PRO A 44 13.024 10.908 -29.990 1.00 53.35 H new ATOM 0 HB3 PRO A 44 12.818 12.342 -29.004 1.00 53.35 H new ATOM 0 HG2 PRO A 44 13.671 9.636 -28.181 1.00 23.34 H new ATOM 0 HG3 PRO A 44 13.862 11.154 -27.328 1.00 23.34 H new ATOM 0 HD2 PRO A 44 11.940 9.099 -26.766 1.00 50.12 H new ATOM 0 HD3 PRO A 44 12.056 10.666 -25.989 1.00 50.12 H new ATOM 668 N GLY A 45 10.191 10.488 -31.208 1.00 22.12 N ATOM 669 CA GLY A 45 9.723 9.608 -32.266 1.00 73.44 C ATOM 670 C GLY A 45 8.320 9.083 -31.963 1.00 55.25 C ATOM 671 O GLY A 45 7.854 8.141 -32.602 1.00 72.31 O ATOM 0 H GLY A 45 10.153 11.482 -31.432 1.00 22.12 H new ATOM 0 HA2 GLY A 45 9.717 10.145 -33.214 1.00 73.44 H new ATOM 0 HA3 GLY A 45 10.412 8.771 -32.378 1.00 73.44 H new ATOM 675 N TYR A 46 7.684 9.714 -30.987 1.00 11.53 N ATOM 676 CA TYR A 46 6.342 9.323 -30.591 1.00 1.24 C ATOM 677 C TYR A 46 5.303 10.316 -31.115 1.00 3.31 C ATOM 678 O TYR A 46 5.642 11.442 -31.475 1.00 11.32 O ATOM 679 CB TYR A 46 6.328 9.350 -29.061 1.00 41.13 C ATOM 680 CG TYR A 46 5.065 8.752 -28.439 1.00 1.24 C ATOM 681 CD1 TYR A 46 4.457 7.661 -29.026 1.00 44.14 C ATOM 682 CD2 TYR A 46 4.534 9.304 -27.292 1.00 52.02 C ATOM 683 CE1 TYR A 46 3.267 7.099 -28.441 1.00 65.11 C ATOM 684 CE2 TYR A 46 3.344 8.742 -26.706 1.00 32.21 C ATOM 685 CZ TYR A 46 2.769 7.667 -27.310 1.00 34.24 C ATOM 686 OH TYR A 46 1.646 7.136 -26.756 1.00 1.12 O ATOM 0 H TYR A 46 8.074 10.494 -30.458 1.00 11.53 H new ATOM 0 HA TYR A 46 6.095 8.341 -30.995 1.00 1.24 H new ATOM 0 HB2 TYR A 46 7.196 8.805 -28.690 1.00 41.13 H new ATOM 0 HB3 TYR A 46 6.432 10.382 -28.725 1.00 41.13 H new ATOM 0 HD1 TYR A 46 4.873 7.229 -29.924 1.00 44.14 H new ATOM 0 HD2 TYR A 46 5.010 10.158 -26.833 1.00 52.02 H new ATOM 0 HE1 TYR A 46 2.781 6.246 -28.890 1.00 65.11 H new ATOM 0 HE2 TYR A 46 2.918 9.164 -25.808 1.00 32.21 H new ATOM 0 HH TYR A 46 1.481 6.249 -27.138 1.00 1.12 H new ATOM 696 N SER A 47 4.059 9.863 -31.144 1.00 12.14 N ATOM 697 CA SER A 47 2.968 10.697 -31.619 1.00 63.25 C ATOM 698 C SER A 47 2.060 11.086 -30.450 1.00 53.23 C ATOM 699 O SER A 47 0.901 10.678 -30.397 1.00 5.24 O ATOM 700 CB SER A 47 2.160 9.983 -32.704 1.00 53.34 C ATOM 701 OG SER A 47 2.976 9.129 -33.502 1.00 2.34 O ATOM 0 H SER A 47 3.782 8.928 -30.846 1.00 12.14 H new ATOM 0 HA SER A 47 3.394 11.600 -32.057 1.00 63.25 H new ATOM 0 HB2 SER A 47 1.367 9.397 -32.239 1.00 53.34 H new ATOM 0 HB3 SER A 47 1.677 10.723 -33.342 1.00 53.34 H new ATOM 0 HG SER A 47 2.423 8.690 -34.182 1.00 2.34 H new ATOM 707 N TYR A 48 2.621 11.872 -29.542 1.00 51.45 N ATOM 708 CA TYR A 48 1.877 12.320 -28.378 1.00 53.45 C ATOM 709 C TYR A 48 0.644 13.127 -28.793 1.00 22.32 C ATOM 710 O TYR A 48 0.274 13.144 -29.966 1.00 41.51 O ATOM 711 CB TYR A 48 2.826 13.230 -27.595 1.00 50.11 C ATOM 712 CG TYR A 48 3.584 12.518 -26.473 1.00 52.33 C ATOM 713 CD1 TYR A 48 2.891 11.802 -25.517 1.00 54.41 C ATOM 714 CD2 TYR A 48 4.960 12.592 -26.415 1.00 33.34 C ATOM 715 CE1 TYR A 48 3.604 11.132 -24.461 1.00 15.30 C ATOM 716 CE2 TYR A 48 5.674 11.922 -25.358 1.00 74.44 C ATOM 717 CZ TYR A 48 4.960 11.226 -24.433 1.00 60.15 C ATOM 718 OH TYR A 48 5.634 10.593 -23.437 1.00 3.35 O ATOM 0 H TYR A 48 3.582 12.210 -29.590 1.00 51.45 H new ATOM 0 HA TYR A 48 1.534 11.468 -27.791 1.00 53.45 H new ATOM 0 HB2 TYR A 48 3.547 13.667 -28.286 1.00 50.11 H new ATOM 0 HB3 TYR A 48 2.254 14.053 -27.168 1.00 50.11 H new ATOM 0 HD1 TYR A 48 1.813 11.745 -25.562 1.00 54.41 H new ATOM 0 HD2 TYR A 48 5.502 13.152 -27.162 1.00 33.34 H new ATOM 0 HE1 TYR A 48 3.074 10.568 -23.708 1.00 15.30 H new ATOM 0 HE2 TYR A 48 6.751 11.971 -25.302 1.00 74.44 H new ATOM 0 HH TYR A 48 6.596 10.746 -23.544 1.00 3.35 H new ATOM 728 N THR A 49 0.042 13.776 -27.808 1.00 35.11 N ATOM 729 CA THR A 49 -1.142 14.582 -28.055 1.00 64.22 C ATOM 730 C THR A 49 -0.845 16.059 -27.788 1.00 54.14 C ATOM 731 O THR A 49 0.074 16.387 -27.040 1.00 75.51 O ATOM 732 CB THR A 49 -2.281 14.026 -27.198 1.00 13.11 C ATOM 733 OG1 THR A 49 -1.650 13.674 -25.969 1.00 51.35 O ATOM 734 CG2 THR A 49 -2.822 12.699 -27.733 1.00 63.01 C ATOM 0 H THR A 49 0.352 13.760 -26.836 1.00 35.11 H new ATOM 0 HA THR A 49 -1.447 14.527 -29.100 1.00 64.22 H new ATOM 0 HB THR A 49 -3.090 14.755 -27.152 1.00 13.11 H new ATOM 0 HG1 THR A 49 -2.136 14.083 -25.223 1.00 51.35 H new ATOM 0 HG21 THR A 49 -3.628 12.348 -27.088 1.00 63.01 H new ATOM 0 HG22 THR A 49 -3.202 12.842 -28.744 1.00 63.01 H new ATOM 0 HG23 THR A 49 -2.022 11.959 -27.748 1.00 63.01 H new ATOM 742 N ALA A 50 -1.642 16.912 -28.416 1.00 24.34 N ATOM 743 CA ALA A 50 -1.477 18.347 -28.256 1.00 24.32 C ATOM 744 C ALA A 50 -1.713 18.723 -26.793 1.00 54.32 C ATOM 745 O ALA A 50 -1.366 19.823 -26.366 1.00 62.11 O ATOM 746 CB ALA A 50 -2.426 19.079 -29.208 1.00 42.13 C ATOM 0 H ALA A 50 -2.403 16.637 -29.036 1.00 24.34 H new ATOM 0 HA ALA A 50 -0.461 18.648 -28.513 1.00 24.32 H new ATOM 0 HB1 ALA A 50 -2.303 20.155 -29.088 1.00 42.13 H new ATOM 0 HB2 ALA A 50 -2.197 18.800 -30.236 1.00 42.13 H new ATOM 0 HB3 ALA A 50 -3.455 18.804 -28.978 1.00 42.13 H new ATOM 752 N ALA A 51 -2.304 17.788 -26.063 1.00 13.53 N ATOM 753 CA ALA A 51 -2.592 18.007 -24.655 1.00 20.33 C ATOM 754 C ALA A 51 -1.427 17.483 -23.814 1.00 71.23 C ATOM 755 O ALA A 51 -1.309 17.814 -22.635 1.00 42.11 O ATOM 756 CB ALA A 51 -3.920 17.339 -24.295 1.00 31.52 C ATOM 0 H ALA A 51 -2.591 16.877 -26.420 1.00 13.53 H new ATOM 0 HA ALA A 51 -2.697 19.071 -24.445 1.00 20.33 H new ATOM 0 HB1 ALA A 51 -4.136 17.503 -23.239 1.00 31.52 H new ATOM 0 HB2 ALA A 51 -4.719 17.768 -24.900 1.00 31.52 H new ATOM 0 HB3 ALA A 51 -3.853 16.269 -24.489 1.00 31.52 H new ATOM 762 N ASN A 52 -0.596 16.671 -24.451 1.00 33.55 N ATOM 763 CA ASN A 52 0.555 16.097 -23.776 1.00 3.30 C ATOM 764 C ASN A 52 1.580 17.198 -23.499 1.00 32.21 C ATOM 765 O ASN A 52 1.783 17.587 -22.350 1.00 0.33 O ATOM 766 CB ASN A 52 1.228 15.032 -24.644 1.00 62.11 C ATOM 767 CG ASN A 52 2.504 14.509 -23.981 1.00 74.35 C ATOM 768 OD1 ASN A 52 3.545 14.369 -24.601 1.00 73.55 O ATOM 769 ND2 ASN A 52 2.366 14.230 -22.688 1.00 24.25 N ATOM 0 H ASN A 52 -0.697 16.397 -25.428 1.00 33.55 H new ATOM 0 HA ASN A 52 0.209 15.641 -22.849 1.00 3.30 H new ATOM 0 HB2 ASN A 52 0.537 14.206 -24.813 1.00 62.11 H new ATOM 0 HB3 ASN A 52 1.468 15.452 -25.621 1.00 62.11 H new ATOM 0 HD21 ASN A 52 3.160 13.876 -22.155 1.00 24.25 H new ATOM 0 HD22 ASN A 52 1.466 14.370 -22.229 1.00 24.25 H new ATOM 776 N LYS A 53 2.199 17.669 -24.571 1.00 51.52 N ATOM 777 CA LYS A 53 3.198 18.717 -24.458 1.00 63.12 C ATOM 778 C LYS A 53 2.588 19.923 -23.741 1.00 71.04 C ATOM 779 O LYS A 53 3.308 20.751 -23.186 1.00 34.03 O ATOM 780 CB LYS A 53 3.783 19.051 -25.832 1.00 51.14 C ATOM 781 CG LYS A 53 4.035 17.780 -26.644 1.00 72.33 C ATOM 782 CD LYS A 53 2.972 17.603 -27.731 1.00 61.33 C ATOM 783 CE LYS A 53 3.416 18.255 -29.043 1.00 25.12 C ATOM 784 NZ LYS A 53 4.125 19.526 -28.777 1.00 11.21 N1+ ATOM 0 H LYS A 53 2.028 17.344 -25.522 1.00 51.52 H new ATOM 0 HA LYS A 53 4.038 18.377 -23.853 1.00 63.12 H new ATOM 0 HB2 LYS A 53 3.098 19.703 -26.374 1.00 51.14 H new ATOM 0 HB3 LYS A 53 4.717 19.600 -25.710 1.00 51.14 H new ATOM 0 HG2 LYS A 53 5.023 17.826 -27.101 1.00 72.33 H new ATOM 0 HG3 LYS A 53 4.030 16.914 -25.982 1.00 72.33 H new ATOM 0 HD2 LYS A 53 2.786 16.541 -27.893 1.00 61.33 H new ATOM 0 HD3 LYS A 53 2.032 18.045 -27.401 1.00 61.33 H new ATOM 0 HE2 LYS A 53 4.069 17.575 -29.591 1.00 25.12 H new ATOM 0 HE3 LYS A 53 2.548 18.442 -29.675 1.00 25.12 H new ATOM 0 HZ1 LYS A 53 4.374 19.980 -29.679 1.00 11.21 H new ATOM 0 HZ2 LYS A 53 3.508 20.160 -28.229 1.00 11.21 H new ATOM 0 HZ3 LYS A 53 4.992 19.333 -28.235 1.00 11.21 H new ATOM 797 N ASN A 54 1.265 19.984 -23.774 1.00 23.11 N ATOM 798 CA ASN A 54 0.548 21.073 -23.134 1.00 62.43 C ATOM 799 C ASN A 54 0.856 21.069 -21.635 1.00 74.05 C ATOM 800 O ASN A 54 1.458 22.009 -21.118 1.00 24.23 O ATOM 801 CB ASN A 54 -0.964 20.916 -23.307 1.00 40.12 C ATOM 802 CG ASN A 54 -1.656 22.279 -23.335 1.00 73.51 C ATOM 803 OD1 ASN A 54 -1.475 23.116 -22.466 1.00 23.41 O ATOM 804 ND2 ASN A 54 -2.460 22.457 -24.380 1.00 32.23 N ATOM 0 H ASN A 54 0.670 19.295 -24.235 1.00 23.11 H new ATOM 0 HA ASN A 54 0.868 22.006 -23.599 1.00 62.43 H new ATOM 0 HB2 ASN A 54 -1.174 20.378 -24.232 1.00 40.12 H new ATOM 0 HB3 ASN A 54 -1.367 20.316 -22.491 1.00 40.12 H new ATOM 0 HD21 ASN A 54 -2.969 23.334 -24.489 1.00 32.23 H new ATOM 0 HD22 ASN A 54 -2.568 21.716 -25.073 1.00 32.23 H new ATOM 811 N LYS A 55 0.427 20.000 -20.979 1.00 72.24 N ATOM 812 CA LYS A 55 0.650 19.861 -19.550 1.00 1.14 C ATOM 813 C LYS A 55 2.064 20.332 -19.209 1.00 53.42 C ATOM 814 O LYS A 55 2.249 21.436 -18.701 1.00 12.22 O ATOM 815 CB LYS A 55 0.352 18.429 -19.098 1.00 73.04 C ATOM 816 CG LYS A 55 0.159 18.360 -17.582 1.00 64.50 C ATOM 817 CD LYS A 55 -0.911 19.352 -17.121 1.00 75.50 C ATOM 818 CE LYS A 55 -0.275 20.637 -16.587 1.00 64.34 C ATOM 819 NZ LYS A 55 -0.046 20.534 -15.128 1.00 3.42 N1+ ATOM 0 H LYS A 55 -0.073 19.223 -21.411 1.00 72.24 H new ATOM 0 HA LYS A 55 -0.039 20.496 -18.994 1.00 1.14 H new ATOM 0 HB2 LYS A 55 -0.545 18.065 -19.599 1.00 73.04 H new ATOM 0 HB3 LYS A 55 1.171 17.773 -19.394 1.00 73.04 H new ATOM 0 HG2 LYS A 55 -0.129 17.349 -17.294 1.00 64.50 H new ATOM 0 HG3 LYS A 55 1.102 18.578 -17.081 1.00 64.50 H new ATOM 0 HD2 LYS A 55 -1.574 19.589 -17.953 1.00 75.50 H new ATOM 0 HD3 LYS A 55 -1.524 18.896 -16.344 1.00 75.50 H new ATOM 0 HE2 LYS A 55 0.670 20.821 -17.097 1.00 64.34 H new ATOM 0 HE3 LYS A 55 -0.923 21.487 -16.800 1.00 64.34 H new ATOM 0 HZ1 LYS A 55 0.801 21.080 -14.870 1.00 3.42 H new ATOM 0 HZ2 LYS A 55 -0.870 20.913 -14.620 1.00 3.42 H new ATOM 0 HZ3 LYS A 55 0.092 19.537 -14.868 1.00 3.42 H new ATOM 832 N GLY A 56 3.027 19.470 -19.503 1.00 41.10 N ATOM 833 CA GLY A 56 4.420 19.785 -19.233 1.00 23.55 C ATOM 834 C GLY A 56 4.680 19.878 -17.729 1.00 73.03 C ATOM 835 O GLY A 56 4.635 20.965 -17.154 1.00 71.12 O ATOM 0 H GLY A 56 2.870 18.555 -19.925 1.00 41.10 H new ATOM 0 HA2 GLY A 56 5.061 19.019 -19.670 1.00 23.55 H new ATOM 0 HA3 GLY A 56 4.682 20.730 -19.710 1.00 23.55 H new ATOM 839 N ILE A 57 4.949 18.725 -17.135 1.00 34.25 N ATOM 840 CA ILE A 57 5.216 18.663 -15.708 1.00 4.20 C ATOM 841 C ILE A 57 6.201 17.526 -15.427 1.00 44.42 C ATOM 842 O ILE A 57 6.361 16.623 -16.246 1.00 10.04 O ATOM 843 CB ILE A 57 3.908 18.552 -14.921 1.00 10.34 C ATOM 844 CG1 ILE A 57 2.940 17.584 -15.604 1.00 23.30 C ATOM 845 CG2 ILE A 57 3.282 19.929 -14.701 1.00 35.13 C ATOM 846 CD1 ILE A 57 3.370 16.132 -15.386 1.00 51.13 C ATOM 0 H ILE A 57 4.988 17.826 -17.616 1.00 34.25 H new ATOM 0 HA ILE A 57 5.687 19.586 -15.369 1.00 4.20 H new ATOM 0 HB ILE A 57 4.134 18.142 -13.937 1.00 10.34 H new ATOM 0 HG12 ILE A 57 1.934 17.732 -15.210 1.00 23.30 H new ATOM 0 HG13 ILE A 57 2.899 17.798 -16.672 1.00 23.30 H new ATOM 0 HG21 ILE A 57 2.354 19.821 -14.139 1.00 35.13 H new ATOM 0 HG22 ILE A 57 3.974 20.558 -14.141 1.00 35.13 H new ATOM 0 HG23 ILE A 57 3.071 20.391 -15.665 1.00 35.13 H new ATOM 0 HD11 ILE A 57 2.665 15.465 -15.882 1.00 51.13 H new ATOM 0 HD12 ILE A 57 4.366 15.981 -15.802 1.00 51.13 H new ATOM 0 HD13 ILE A 57 3.386 15.914 -14.318 1.00 51.13 H new ATOM 858 N ILE A 58 6.837 17.609 -14.267 1.00 31.21 N ATOM 859 CA ILE A 58 7.802 16.600 -13.868 1.00 43.43 C ATOM 860 C ILE A 58 7.074 15.459 -13.153 1.00 60.14 C ATOM 861 O ILE A 58 6.805 15.544 -11.956 1.00 21.20 O ATOM 862 CB ILE A 58 8.924 17.228 -13.039 1.00 45.12 C ATOM 863 CG1 ILE A 58 9.767 18.180 -13.891 1.00 53.42 C ATOM 864 CG2 ILE A 58 9.778 16.151 -12.368 1.00 60.01 C ATOM 865 CD1 ILE A 58 10.915 17.434 -14.573 1.00 11.43 C ATOM 0 H ILE A 58 6.702 18.361 -13.591 1.00 31.21 H new ATOM 0 HA ILE A 58 8.287 16.170 -14.744 1.00 43.43 H new ATOM 0 HB ILE A 58 8.472 17.821 -12.244 1.00 45.12 H new ATOM 0 HG12 ILE A 58 9.138 18.653 -14.645 1.00 53.42 H new ATOM 0 HG13 ILE A 58 10.168 18.977 -13.264 1.00 53.42 H new ATOM 0 HG21 ILE A 58 10.568 16.624 -11.785 1.00 60.01 H new ATOM 0 HG22 ILE A 58 9.152 15.548 -11.710 1.00 60.01 H new ATOM 0 HG23 ILE A 58 10.223 15.512 -13.131 1.00 60.01 H new ATOM 0 HD11 ILE A 58 11.498 18.133 -15.172 1.00 11.43 H new ATOM 0 HD12 ILE A 58 11.556 16.982 -13.816 1.00 11.43 H new ATOM 0 HD13 ILE A 58 10.510 16.654 -15.218 1.00 11.43 H new ATOM 877 N TRP A 59 6.776 14.419 -13.917 1.00 42.03 N ATOM 878 CA TRP A 59 6.085 13.263 -13.371 1.00 53.42 C ATOM 879 C TRP A 59 6.804 12.844 -12.088 1.00 35.14 C ATOM 880 O TRP A 59 7.961 13.205 -11.874 1.00 11.40 O ATOM 881 CB TRP A 59 6.002 12.136 -14.404 1.00 61.43 C ATOM 882 CG TRP A 59 5.105 12.456 -15.602 1.00 4.33 C ATOM 883 CD1 TRP A 59 5.424 12.422 -16.904 1.00 71.34 C ATOM 884 CD2 TRP A 59 3.720 12.860 -15.557 1.00 13.24 C ATOM 885 NE1 TRP A 59 4.351 12.774 -17.696 1.00 20.21 N ATOM 886 CE2 TRP A 59 3.282 13.049 -16.851 1.00 13.32 C ATOM 887 CE3 TRP A 59 2.867 13.060 -14.458 1.00 30.40 C ATOM 888 CZ2 TRP A 59 1.977 13.447 -17.169 1.00 41.54 C ATOM 889 CZ3 TRP A 59 1.567 13.457 -14.792 1.00 15.13 C ATOM 890 CH2 TRP A 59 1.109 13.652 -16.090 1.00 21.05 C ATOM 0 H TRP A 59 7.000 14.352 -14.910 1.00 42.03 H new ATOM 0 HA TRP A 59 5.052 13.512 -13.126 1.00 53.42 H new ATOM 0 HB2 TRP A 59 7.006 11.912 -14.764 1.00 61.43 H new ATOM 0 HB3 TRP A 59 5.631 11.235 -13.915 1.00 61.43 H new ATOM 0 HD1 TRP A 59 6.398 12.153 -17.285 1.00 71.34 H new ATOM 0 HE1 TRP A 59 4.343 12.823 -18.715 1.00 20.21 H new ATOM 0 HE3 TRP A 59 3.189 12.919 -13.437 1.00 30.40 H new ATOM 0 HZ2 TRP A 59 1.658 13.588 -18.191 1.00 41.54 H new ATOM 0 HZ3 TRP A 59 0.870 13.624 -13.984 1.00 15.13 H new ATOM 0 HH2 TRP A 59 0.089 13.960 -16.265 1.00 21.05 H new ATOM 901 N GLY A 60 6.089 12.091 -11.266 1.00 53.12 N ATOM 902 CA GLY A 60 6.644 11.620 -10.008 1.00 65.12 C ATOM 903 C GLY A 60 5.596 10.850 -9.201 1.00 54.35 C ATOM 904 O GLY A 60 4.754 10.158 -9.771 1.00 52.13 O ATOM 0 H GLY A 60 5.130 11.795 -11.446 1.00 53.12 H new ATOM 0 HA2 GLY A 60 7.502 10.977 -10.203 1.00 65.12 H new ATOM 0 HA3 GLY A 60 7.006 12.468 -9.426 1.00 65.12 H new ATOM 908 N GLU A 61 5.684 10.996 -7.886 1.00 1.21 N ATOM 909 CA GLU A 61 4.754 10.323 -6.995 1.00 74.52 C ATOM 910 C GLU A 61 3.529 11.205 -6.742 1.00 21.13 C ATOM 911 O GLU A 61 2.462 10.703 -6.392 1.00 72.12 O ATOM 912 CB GLU A 61 5.436 9.940 -5.681 1.00 44.23 C ATOM 913 CG GLU A 61 4.743 8.739 -5.033 1.00 1.31 C ATOM 914 CD GLU A 61 5.509 8.264 -3.797 1.00 23.15 C ATOM 915 OE1 GLU A 61 6.466 8.925 -3.370 1.00 64.15 O ATOM 916 OE2 GLU A 61 5.076 7.166 -3.276 1.00 43.33 O1- ATOM 0 H GLU A 61 6.385 11.570 -7.417 1.00 1.21 H new ATOM 0 HA GLU A 61 4.421 9.403 -7.475 1.00 74.52 H new ATOM 0 HB2 GLU A 61 6.484 9.703 -5.866 1.00 44.23 H new ATOM 0 HB3 GLU A 61 5.417 10.788 -4.997 1.00 44.23 H new ATOM 0 HG2 GLU A 61 3.725 9.010 -4.752 1.00 1.31 H new ATOM 0 HG3 GLU A 61 4.669 7.925 -5.754 1.00 1.31 H new ATOM 924 N ASP A 62 3.724 12.501 -6.929 1.00 52.34 N ATOM 925 CA ASP A 62 2.649 13.457 -6.725 1.00 22.22 C ATOM 926 C ASP A 62 1.921 13.690 -8.050 1.00 44.15 C ATOM 927 O ASP A 62 0.754 13.323 -8.194 1.00 22.13 O ATOM 928 CB ASP A 62 3.192 14.803 -6.241 1.00 1.41 C ATOM 929 CG ASP A 62 3.420 14.904 -4.731 1.00 52.20 C ATOM 930 OD1 ASP A 62 2.648 15.553 -4.011 1.00 2.01 O ATOM 931 OD2 ASP A 62 4.453 14.270 -4.292 1.00 21.24 O1- ATOM 0 H ASP A 62 4.611 12.912 -7.220 1.00 52.34 H new ATOM 0 HA ASP A 62 1.974 13.049 -5.972 1.00 22.22 H new ATOM 0 HB2 ASP A 62 4.135 15.001 -6.750 1.00 1.41 H new ATOM 0 HB3 ASP A 62 2.497 15.587 -6.541 1.00 1.41 H new ATOM 937 N THR A 63 2.637 14.297 -8.984 1.00 72.52 N ATOM 938 CA THR A 63 2.074 14.583 -10.292 1.00 21.51 C ATOM 939 C THR A 63 1.289 13.376 -10.810 1.00 21.32 C ATOM 940 O THR A 63 0.355 13.529 -11.596 1.00 40.52 O ATOM 941 CB THR A 63 3.218 15.006 -11.217 1.00 0.41 C ATOM 942 OG1 THR A 63 4.299 14.157 -10.842 1.00 52.45 O ATOM 943 CG2 THR A 63 3.727 16.415 -10.912 1.00 31.44 C ATOM 0 H THR A 63 3.603 14.599 -8.861 1.00 72.52 H new ATOM 0 HA THR A 63 1.356 15.402 -10.243 1.00 21.51 H new ATOM 0 HB THR A 63 2.884 14.958 -12.253 1.00 0.41 H new ATOM 0 HG1 THR A 63 5.149 14.610 -11.024 1.00 52.45 H new ATOM 0 HG21 THR A 63 4.538 16.665 -11.596 1.00 31.44 H new ATOM 0 HG22 THR A 63 2.914 17.130 -11.036 1.00 31.44 H new ATOM 0 HG23 THR A 63 4.093 16.456 -9.886 1.00 31.44 H new ATOM 951 N LEU A 64 1.695 12.203 -10.347 1.00 13.22 N ATOM 952 CA LEU A 64 1.040 10.971 -10.754 1.00 63.53 C ATOM 953 C LEU A 64 -0.225 10.770 -9.917 1.00 64.34 C ATOM 954 O LEU A 64 -1.274 10.414 -10.449 1.00 55.10 O ATOM 955 CB LEU A 64 2.019 9.796 -10.681 1.00 44.42 C ATOM 956 CG LEU A 64 3.021 9.686 -11.832 1.00 60.21 C ATOM 957 CD1 LEU A 64 3.860 8.413 -11.708 1.00 64.04 C ATOM 958 CD2 LEU A 64 2.313 9.775 -13.186 1.00 52.11 C ATOM 0 H LEU A 64 2.469 12.079 -9.694 1.00 13.22 H new ATOM 0 HA LEU A 64 0.726 11.032 -11.796 1.00 63.53 H new ATOM 0 HB2 LEU A 64 2.576 9.870 -9.747 1.00 44.42 H new ATOM 0 HB3 LEU A 64 1.443 8.871 -10.637 1.00 44.42 H new ATOM 0 HG LEU A 64 3.706 10.531 -11.770 1.00 60.21 H new ATOM 0 HD11 LEU A 64 4.564 8.359 -12.538 1.00 64.04 H new ATOM 0 HD12 LEU A 64 4.409 8.430 -10.767 1.00 64.04 H new ATOM 0 HD13 LEU A 64 3.205 7.542 -11.730 1.00 64.04 H new ATOM 0 HD21 LEU A 64 3.048 9.694 -13.987 1.00 52.11 H new ATOM 0 HD22 LEU A 64 1.591 8.963 -13.273 1.00 52.11 H new ATOM 0 HD23 LEU A 64 1.795 10.731 -13.264 1.00 52.11 H new ATOM 970 N MET A 65 -0.082 11.009 -8.621 1.00 33.24 N ATOM 971 CA MET A 65 -1.201 10.858 -7.706 1.00 54.13 C ATOM 972 C MET A 65 -2.247 11.952 -7.934 1.00 25.33 C ATOM 973 O MET A 65 -3.313 11.933 -7.322 1.00 22.02 O ATOM 974 CB MET A 65 -0.693 10.930 -6.264 1.00 42.51 C ATOM 975 CG MET A 65 -0.284 9.545 -5.757 1.00 50.02 C ATOM 976 SD MET A 65 -0.565 9.431 -3.998 1.00 13.13 S ATOM 977 CE MET A 65 -2.350 9.471 -3.967 1.00 15.21 C ATOM 0 H MET A 65 0.790 11.306 -8.184 1.00 33.24 H new ATOM 0 HA MET A 65 -1.669 9.891 -7.889 1.00 54.13 H new ATOM 0 HB2 MET A 65 0.159 11.608 -6.208 1.00 42.51 H new ATOM 0 HB3 MET A 65 -1.471 11.342 -5.621 1.00 42.51 H new ATOM 0 HG2 MET A 65 -0.856 8.775 -6.276 1.00 50.02 H new ATOM 0 HG3 MET A 65 0.768 9.364 -5.978 1.00 50.02 H new ATOM 0 HE1 MET A 65 -2.685 10.321 -3.373 1.00 15.21 H new ATOM 0 HE2 MET A 65 -2.729 9.568 -4.984 1.00 15.21 H new ATOM 0 HE3 MET A 65 -2.727 8.549 -3.525 1.00 15.21 H new ATOM 987 N GLU A 66 -1.904 12.880 -8.816 1.00 74.14 N ATOM 988 CA GLU A 66 -2.800 13.979 -9.133 1.00 73.33 C ATOM 989 C GLU A 66 -3.365 13.813 -10.545 1.00 2.43 C ATOM 990 O GLU A 66 -4.567 13.965 -10.758 1.00 72.31 O ATOM 991 CB GLU A 66 -2.090 15.326 -8.981 1.00 53.20 C ATOM 992 CG GLU A 66 -3.093 16.446 -8.700 1.00 12.14 C ATOM 993 CD GLU A 66 -3.375 16.566 -7.201 1.00 45.11 C ATOM 994 OE1 GLU A 66 -3.821 17.627 -6.737 1.00 41.11 O ATOM 995 OE2 GLU A 66 -3.115 15.509 -6.510 1.00 22.52 O1- ATOM 0 H GLU A 66 -1.018 12.893 -9.321 1.00 74.14 H new ATOM 0 HA GLU A 66 -3.630 13.961 -8.427 1.00 73.33 H new ATOM 0 HB2 GLU A 66 -1.366 15.270 -8.169 1.00 53.20 H new ATOM 0 HB3 GLU A 66 -1.533 15.552 -9.890 1.00 53.20 H new ATOM 0 HG2 GLU A 66 -2.703 17.391 -9.077 1.00 12.14 H new ATOM 0 HG3 GLU A 66 -4.023 16.249 -9.234 1.00 12.14 H new ATOM 1003 N TYR A 67 -2.472 13.504 -11.473 1.00 23.00 N ATOM 1004 CA TYR A 67 -2.866 13.316 -12.858 1.00 3.25 C ATOM 1005 C TYR A 67 -3.721 12.057 -13.020 1.00 54.14 C ATOM 1006 O TYR A 67 -4.779 12.096 -13.644 1.00 20.25 O ATOM 1007 CB TYR A 67 -1.566 13.140 -13.647 1.00 71.14 C ATOM 1008 CG TYR A 67 -1.766 12.580 -15.057 1.00 24.31 C ATOM 1009 CD1 TYR A 67 -2.253 13.393 -16.060 1.00 40.42 C ATOM 1010 CD2 TYR A 67 -1.456 11.262 -15.325 1.00 64.21 C ATOM 1011 CE1 TYR A 67 -2.440 12.866 -17.387 1.00 20.05 C ATOM 1012 CE2 TYR A 67 -1.644 10.735 -16.653 1.00 44.34 C ATOM 1013 CZ TYR A 67 -2.126 11.563 -17.618 1.00 2.03 C ATOM 1014 OH TYR A 67 -2.303 11.066 -18.871 1.00 60.35 O ATOM 0 H TYR A 67 -1.476 13.379 -11.292 1.00 23.00 H new ATOM 0 HA TYR A 67 -3.456 14.164 -13.207 1.00 3.25 H new ATOM 0 HB2 TYR A 67 -1.062 14.104 -13.718 1.00 71.14 H new ATOM 0 HB3 TYR A 67 -0.904 12.474 -13.093 1.00 71.14 H new ATOM 0 HD1 TYR A 67 -2.494 14.425 -15.850 1.00 40.42 H new ATOM 0 HD2 TYR A 67 -1.073 10.626 -14.540 1.00 64.21 H new ATOM 0 HE1 TYR A 67 -2.821 13.491 -18.181 1.00 20.05 H new ATOM 0 HE2 TYR A 67 -1.407 9.705 -16.877 1.00 44.34 H new ATOM 0 HH TYR A 67 -2.622 10.141 -18.814 1.00 60.35 H new ATOM 1024 N LEU A 68 -3.229 10.969 -12.443 1.00 23.24 N ATOM 1025 CA LEU A 68 -3.934 9.701 -12.516 1.00 1.14 C ATOM 1026 C LEU A 68 -5.361 9.885 -11.992 1.00 70.03 C ATOM 1027 O LEU A 68 -6.294 9.259 -12.492 1.00 54.01 O ATOM 1028 CB LEU A 68 -3.149 8.609 -11.787 1.00 71.15 C ATOM 1029 CG LEU A 68 -1.767 8.282 -12.357 1.00 40.05 C ATOM 1030 CD1 LEU A 68 -1.102 7.152 -11.570 1.00 22.43 C ATOM 1031 CD2 LEU A 68 -1.853 7.965 -13.853 1.00 54.34 C ATOM 0 H LEU A 68 -2.352 10.940 -11.924 1.00 23.24 H new ATOM 0 HA LEU A 68 -4.013 9.368 -13.551 1.00 1.14 H new ATOM 0 HB2 LEU A 68 -3.029 8.909 -10.746 1.00 71.15 H new ATOM 0 HB3 LEU A 68 -3.746 7.697 -11.789 1.00 71.15 H new ATOM 0 HG LEU A 68 -1.135 9.164 -12.249 1.00 40.05 H new ATOM 0 HD11 LEU A 68 -0.121 6.940 -11.996 1.00 22.43 H new ATOM 0 HD12 LEU A 68 -0.988 7.452 -10.528 1.00 22.43 H new ATOM 0 HD13 LEU A 68 -1.722 6.257 -11.624 1.00 22.43 H new ATOM 0 HD21 LEU A 68 -0.858 7.736 -14.234 1.00 54.34 H new ATOM 0 HD22 LEU A 68 -2.507 7.106 -14.006 1.00 54.34 H new ATOM 0 HD23 LEU A 68 -2.256 8.827 -14.385 1.00 54.34 H new ATOM 1043 N GLU A 69 -5.484 10.748 -10.995 1.00 20.13 N ATOM 1044 CA GLU A 69 -6.781 11.022 -10.399 1.00 44.21 C ATOM 1045 C GLU A 69 -7.794 11.396 -11.483 1.00 21.20 C ATOM 1046 O GLU A 69 -8.965 11.028 -11.397 1.00 32.34 O ATOM 1047 CB GLU A 69 -6.676 12.123 -9.343 1.00 23.33 C ATOM 1048 CG GLU A 69 -8.031 12.374 -8.676 1.00 33.31 C ATOM 1049 CD GLU A 69 -7.852 12.860 -7.237 1.00 75.21 C ATOM 1050 OE1 GLU A 69 -8.828 12.909 -6.473 1.00 44.32 O ATOM 1051 OE2 GLU A 69 -6.647 13.193 -6.919 1.00 54.32 O1- ATOM 0 H GLU A 69 -4.708 11.267 -10.585 1.00 20.13 H new ATOM 0 HA GLU A 69 -7.129 10.118 -9.900 1.00 44.21 H new ATOM 0 HB2 GLU A 69 -5.942 11.839 -8.589 1.00 23.33 H new ATOM 0 HB3 GLU A 69 -6.318 13.043 -9.806 1.00 23.33 H new ATOM 0 HG2 GLU A 69 -8.590 13.115 -9.247 1.00 33.31 H new ATOM 0 HG3 GLU A 69 -8.619 11.456 -8.683 1.00 33.31 H new ATOM 1059 N ASN A 70 -7.308 12.124 -12.477 1.00 12.20 N ATOM 1060 CA ASN A 70 -8.155 12.553 -13.576 1.00 10.35 C ATOM 1061 C ASN A 70 -7.280 12.950 -14.766 1.00 50.13 C ATOM 1062 O ASN A 70 -6.972 14.127 -14.949 1.00 4.21 O ATOM 1063 CB ASN A 70 -8.996 13.769 -13.181 1.00 54.31 C ATOM 1064 CG ASN A 70 -10.365 13.339 -12.648 1.00 33.25 C ATOM 1065 OD1 ASN A 70 -10.881 14.173 -11.749 1.00 62.01 O flip ATOM 1066 ND2 ASN A 70 -10.915 12.318 -13.027 1.00 64.01 N flip ATOM 0 H ASN A 70 -6.337 12.428 -12.544 1.00 12.20 H new ATOM 0 HA ASN A 70 -8.816 11.725 -13.834 1.00 10.35 H new ATOM 0 HB2 ASN A 70 -8.471 14.347 -12.421 1.00 54.31 H new ATOM 0 HB3 ASN A 70 -9.126 14.421 -14.044 1.00 54.31 H new ATOM 0 HD21 ASN A 70 -10.463 11.722 -13.720 1.00 64.01 H new ATOM 0 HD22 ASN A 70 -11.827 12.060 -12.650 1.00 64.01 H new ATOM 1073 N PRO A 71 -6.893 11.919 -15.564 1.00 2.03 N ATOM 1074 CA PRO A 71 -6.059 12.149 -16.731 1.00 62.33 C ATOM 1075 C PRO A 71 -6.869 12.772 -17.871 1.00 21.13 C ATOM 1076 O PRO A 71 -6.311 13.151 -18.899 1.00 13.34 O ATOM 1077 CB PRO A 71 -5.493 10.784 -17.085 1.00 51.50 C ATOM 1078 CG PRO A 71 -6.389 9.768 -16.394 1.00 20.32 C ATOM 1079 CD PRO A 71 -7.239 10.513 -15.378 1.00 43.43 C ATOM 0 HA PRO A 71 -5.257 12.862 -16.540 1.00 62.33 H new ATOM 0 HB2 PRO A 71 -5.489 10.631 -18.164 1.00 51.50 H new ATOM 0 HB3 PRO A 71 -4.461 10.689 -16.746 1.00 51.50 H new ATOM 0 HG2 PRO A 71 -7.022 9.259 -17.122 1.00 20.32 H new ATOM 0 HG3 PRO A 71 -5.789 9.002 -15.902 1.00 20.32 H new ATOM 0 HD2 PRO A 71 -8.302 10.341 -15.549 1.00 43.43 H new ATOM 0 HD3 PRO A 71 -7.022 10.183 -14.362 1.00 43.43 H new ATOM 1087 N LYS A 72 -8.173 12.860 -17.648 1.00 52.22 N ATOM 1088 CA LYS A 72 -9.064 13.432 -18.642 1.00 43.01 C ATOM 1089 C LYS A 72 -9.132 14.947 -18.450 1.00 54.30 C ATOM 1090 O LYS A 72 -9.280 15.694 -19.416 1.00 52.53 O ATOM 1091 CB LYS A 72 -10.431 12.744 -18.595 1.00 3.34 C ATOM 1092 CG LYS A 72 -11.328 13.381 -17.532 1.00 13.21 C ATOM 1093 CD LYS A 72 -12.710 12.725 -17.516 1.00 21.22 C ATOM 1094 CE LYS A 72 -13.489 13.117 -16.259 1.00 74.53 C ATOM 1095 NZ LYS A 72 -14.624 12.193 -16.043 1.00 65.43 N1+ ATOM 0 H LYS A 72 -8.633 12.545 -16.794 1.00 52.22 H new ATOM 0 HA LYS A 72 -8.677 13.255 -19.646 1.00 43.01 H new ATOM 0 HB2 LYS A 72 -10.911 12.814 -19.571 1.00 3.34 H new ATOM 0 HB3 LYS A 72 -10.301 11.684 -18.379 1.00 3.34 H new ATOM 0 HG2 LYS A 72 -10.863 13.281 -16.551 1.00 13.21 H new ATOM 0 HG3 LYS A 72 -11.430 14.448 -17.729 1.00 13.21 H new ATOM 0 HD2 LYS A 72 -13.269 13.025 -18.403 1.00 21.22 H new ATOM 0 HD3 LYS A 72 -12.602 11.641 -17.558 1.00 21.22 H new ATOM 0 HE2 LYS A 72 -12.827 13.098 -15.393 1.00 74.53 H new ATOM 0 HE3 LYS A 72 -13.857 14.138 -16.356 1.00 74.53 H new ATOM 0 HZ1 LYS A 72 -15.142 12.474 -15.186 1.00 65.43 H new ATOM 0 HZ2 LYS A 72 -15.264 12.231 -16.862 1.00 65.43 H new ATOM 0 HZ3 LYS A 72 -14.265 11.223 -15.929 1.00 65.43 H new ATOM 1108 N LYS A 73 -9.020 15.358 -17.195 1.00 54.43 N ATOM 1109 CA LYS A 73 -9.066 16.771 -16.863 1.00 14.10 C ATOM 1110 C LYS A 73 -7.653 17.354 -16.934 1.00 65.14 C ATOM 1111 O LYS A 73 -7.407 18.308 -17.671 1.00 73.42 O ATOM 1112 CB LYS A 73 -9.751 16.982 -15.512 1.00 44.31 C ATOM 1113 CG LYS A 73 -11.073 16.215 -15.441 1.00 44.45 C ATOM 1114 CD LYS A 73 -12.092 16.955 -14.572 1.00 21.13 C ATOM 1115 CE LYS A 73 -11.998 16.503 -13.113 1.00 32.30 C ATOM 1116 NZ LYS A 73 -12.907 15.361 -12.865 1.00 11.51 N1+ ATOM 0 H LYS A 73 -8.897 14.736 -16.396 1.00 54.43 H new ATOM 0 HA LYS A 73 -9.672 17.313 -17.589 1.00 14.10 H new ATOM 0 HB2 LYS A 73 -9.091 16.651 -14.710 1.00 44.31 H new ATOM 0 HB3 LYS A 73 -9.934 18.045 -15.355 1.00 44.31 H new ATOM 0 HG2 LYS A 73 -11.475 16.083 -16.446 1.00 44.45 H new ATOM 0 HG3 LYS A 73 -10.898 15.219 -15.034 1.00 44.45 H new ATOM 0 HD2 LYS A 73 -11.918 18.029 -14.636 1.00 21.13 H new ATOM 0 HD3 LYS A 73 -13.098 16.772 -14.949 1.00 21.13 H new ATOM 0 HE2 LYS A 73 -10.972 16.216 -12.880 1.00 32.30 H new ATOM 0 HE3 LYS A 73 -12.256 17.331 -12.452 1.00 32.30 H new ATOM 0 HZ1 LYS A 73 -12.419 14.649 -12.285 1.00 11.51 H new ATOM 0 HZ2 LYS A 73 -13.755 15.695 -12.363 1.00 11.51 H new ATOM 0 HZ3 LYS A 73 -13.187 14.937 -13.772 1.00 11.51 H new ATOM 1129 N TYR A 74 -6.762 16.755 -16.157 1.00 0.35 N ATOM 1130 CA TYR A 74 -5.380 17.203 -16.122 1.00 13.35 C ATOM 1131 C TYR A 74 -4.866 17.509 -17.531 1.00 21.32 C ATOM 1132 O TYR A 74 -4.427 18.624 -17.807 1.00 50.24 O ATOM 1133 CB TYR A 74 -4.574 16.040 -15.540 1.00 41.13 C ATOM 1134 CG TYR A 74 -3.321 16.471 -14.775 1.00 75.44 C ATOM 1135 CD1 TYR A 74 -2.176 16.813 -15.464 1.00 25.24 C ATOM 1136 CD2 TYR A 74 -3.338 16.520 -13.396 1.00 53.12 C ATOM 1137 CE1 TYR A 74 -0.996 17.219 -14.744 1.00 2.04 C ATOM 1138 CE2 TYR A 74 -2.158 16.927 -12.676 1.00 44.42 C ATOM 1139 CZ TYR A 74 -1.046 17.256 -13.386 1.00 54.11 C ATOM 1140 OH TYR A 74 0.068 17.640 -12.706 1.00 35.30 O ATOM 0 H TYR A 74 -6.970 15.964 -15.547 1.00 0.35 H new ATOM 0 HA TYR A 74 -5.287 18.114 -15.530 1.00 13.35 H new ATOM 0 HB2 TYR A 74 -5.215 15.466 -14.872 1.00 41.13 H new ATOM 0 HB3 TYR A 74 -4.281 15.373 -16.351 1.00 41.13 H new ATOM 0 HD1 TYR A 74 -2.164 16.776 -16.543 1.00 25.24 H new ATOM 0 HD2 TYR A 74 -4.235 16.254 -12.857 1.00 53.12 H new ATOM 0 HE1 TYR A 74 -0.092 17.488 -15.271 1.00 2.04 H new ATOM 0 HE2 TYR A 74 -2.157 16.970 -11.597 1.00 44.42 H new ATOM 0 HH TYR A 74 -0.114 17.621 -11.743 1.00 35.30 H new ATOM 1150 N ILE A 75 -4.939 16.498 -18.385 1.00 53.34 N ATOM 1151 CA ILE A 75 -4.486 16.644 -19.758 1.00 45.04 C ATOM 1152 C ILE A 75 -5.676 16.465 -20.703 1.00 31.42 C ATOM 1153 O ILE A 75 -5.934 15.361 -21.180 1.00 1.32 O ATOM 1154 CB ILE A 75 -3.324 15.690 -20.044 1.00 12.32 C ATOM 1155 CG1 ILE A 75 -2.273 15.759 -18.934 1.00 74.51 C ATOM 1156 CG2 ILE A 75 -2.721 15.960 -21.423 1.00 35.11 C ATOM 1157 CD1 ILE A 75 -1.100 14.822 -19.232 1.00 44.21 C ATOM 0 H ILE A 75 -5.305 15.575 -18.152 1.00 53.34 H new ATOM 0 HA ILE A 75 -4.092 17.647 -19.925 1.00 45.04 H new ATOM 0 HB ILE A 75 -3.712 14.671 -20.057 1.00 12.32 H new ATOM 0 HG12 ILE A 75 -1.910 16.782 -18.835 1.00 74.51 H new ATOM 0 HG13 ILE A 75 -2.727 15.488 -17.981 1.00 74.51 H new ATOM 0 HG21 ILE A 75 -1.897 15.269 -21.602 1.00 35.11 H new ATOM 0 HG22 ILE A 75 -3.485 15.820 -22.188 1.00 35.11 H new ATOM 0 HG23 ILE A 75 -2.350 16.984 -21.464 1.00 35.11 H new ATOM 0 HD11 ILE A 75 -0.367 14.890 -18.428 1.00 44.21 H new ATOM 0 HD12 ILE A 75 -1.463 13.797 -19.307 1.00 44.21 H new ATOM 0 HD13 ILE A 75 -0.634 15.111 -20.174 1.00 44.21 H new ATOM 1169 N PRO A 76 -6.387 17.597 -20.952 1.00 61.33 N ATOM 1170 CA PRO A 76 -7.543 17.576 -21.833 1.00 71.30 C ATOM 1171 C PRO A 76 -7.115 17.481 -23.299 1.00 33.42 C ATOM 1172 O PRO A 76 -6.334 18.303 -23.776 1.00 1.33 O ATOM 1173 CB PRO A 76 -8.301 18.856 -21.517 1.00 24.03 C ATOM 1174 CG PRO A 76 -7.308 19.765 -20.813 1.00 10.34 C ATOM 1175 CD PRO A 76 -6.111 18.922 -20.406 1.00 71.25 C ATOM 0 HA PRO A 76 -8.177 16.703 -21.675 1.00 71.30 H new ATOM 0 HB2 PRO A 76 -8.679 19.321 -22.428 1.00 24.03 H new ATOM 0 HB3 PRO A 76 -9.163 18.653 -20.882 1.00 24.03 H new ATOM 0 HG2 PRO A 76 -6.998 20.575 -21.473 1.00 10.34 H new ATOM 0 HG3 PRO A 76 -7.766 20.225 -19.937 1.00 10.34 H new ATOM 0 HD2 PRO A 76 -5.184 19.331 -20.808 1.00 71.25 H new ATOM 0 HD3 PRO A 76 -6.001 18.888 -19.322 1.00 71.25 H new ATOM 1183 N GLY A 77 -7.644 16.471 -23.972 1.00 72.13 N ATOM 1184 CA GLY A 77 -7.327 16.256 -25.374 1.00 33.14 C ATOM 1185 C GLY A 77 -6.641 14.905 -25.581 1.00 34.12 C ATOM 1186 O GLY A 77 -6.674 14.350 -26.677 1.00 30.24 O ATOM 0 H GLY A 77 -8.291 15.791 -23.572 1.00 72.13 H new ATOM 0 HA2 GLY A 77 -8.240 16.299 -25.967 1.00 33.14 H new ATOM 0 HA3 GLY A 77 -6.678 17.056 -25.730 1.00 33.14 H new ATOM 1190 N THR A 78 -6.034 14.415 -24.509 1.00 72.54 N ATOM 1191 CA THR A 78 -5.340 13.139 -24.560 1.00 22.21 C ATOM 1192 C THR A 78 -6.297 12.029 -25.002 1.00 2.52 C ATOM 1193 O THR A 78 -7.508 12.237 -25.064 1.00 4.33 O ATOM 1194 CB THR A 78 -4.712 12.888 -23.188 1.00 14.31 C ATOM 1195 OG1 THR A 78 -4.255 11.540 -23.256 1.00 2.22 O ATOM 1196 CG2 THR A 78 -5.748 12.873 -22.062 1.00 64.23 C ATOM 0 H THR A 78 -6.009 14.879 -23.601 1.00 72.54 H new ATOM 0 HA THR A 78 -4.542 13.152 -25.302 1.00 22.21 H new ATOM 0 HB THR A 78 -3.967 13.657 -22.985 1.00 14.31 H new ATOM 0 HG1 THR A 78 -4.084 11.206 -22.350 1.00 2.22 H new ATOM 0 HG21 THR A 78 -5.249 12.691 -21.110 1.00 64.23 H new ATOM 0 HG22 THR A 78 -6.259 13.835 -22.025 1.00 64.23 H new ATOM 0 HG23 THR A 78 -6.475 12.082 -22.247 1.00 64.23 H new ATOM 1204 N LYS A 79 -5.718 10.876 -25.297 1.00 44.33 N ATOM 1205 CA LYS A 79 -6.503 9.733 -25.732 1.00 42.52 C ATOM 1206 C LYS A 79 -6.542 8.692 -24.613 1.00 41.14 C ATOM 1207 O LYS A 79 -7.320 7.741 -24.671 1.00 0.42 O ATOM 1208 CB LYS A 79 -5.970 9.191 -27.060 1.00 10.55 C ATOM 1209 CG LYS A 79 -4.458 9.398 -27.169 1.00 62.22 C ATOM 1210 CD LYS A 79 -3.907 8.751 -28.442 1.00 44.22 C ATOM 1211 CE LYS A 79 -2.397 8.969 -28.557 1.00 74.45 C ATOM 1212 NZ LYS A 79 -1.662 7.859 -27.910 1.00 73.00 N1+ ATOM 0 H LYS A 79 -4.713 10.708 -25.244 1.00 44.33 H new ATOM 0 HA LYS A 79 -7.533 10.030 -25.927 1.00 42.52 H new ATOM 0 HB2 LYS A 79 -6.202 8.129 -27.143 1.00 10.55 H new ATOM 0 HB3 LYS A 79 -6.470 9.692 -27.889 1.00 10.55 H new ATOM 0 HG2 LYS A 79 -4.232 10.464 -27.172 1.00 62.22 H new ATOM 0 HG3 LYS A 79 -3.965 8.970 -26.296 1.00 62.22 H new ATOM 0 HD2 LYS A 79 -4.125 7.683 -28.435 1.00 44.22 H new ATOM 0 HD3 LYS A 79 -4.407 9.172 -29.314 1.00 44.22 H new ATOM 0 HE2 LYS A 79 -2.113 9.038 -29.607 1.00 74.45 H new ATOM 0 HE3 LYS A 79 -2.124 9.915 -28.090 1.00 74.45 H new ATOM 0 HZ1 LYS A 79 -1.031 8.241 -27.177 1.00 73.00 H new ATOM 0 HZ2 LYS A 79 -2.340 7.201 -27.475 1.00 73.00 H new ATOM 0 HZ3 LYS A 79 -1.098 7.354 -28.623 1.00 73.00 H new ATOM 1225 N MET A 80 -5.692 8.905 -23.619 1.00 72.20 N ATOM 1226 CA MET A 80 -5.619 7.995 -22.488 1.00 50.41 C ATOM 1227 C MET A 80 -7.012 7.712 -21.922 1.00 72.11 C ATOM 1228 O MET A 80 -7.493 8.439 -21.053 1.00 14.12 O ATOM 1229 CB MET A 80 -4.739 8.608 -21.397 1.00 3.55 C ATOM 1230 CG MET A 80 -4.838 7.806 -20.098 1.00 30.15 C ATOM 1231 SD MET A 80 -3.356 8.028 -19.128 1.00 1.13 S ATOM 1232 CE MET A 80 -4.054 8.002 -17.485 1.00 62.42 C ATOM 0 H MET A 80 -5.048 9.695 -23.573 1.00 72.20 H new ATOM 0 HA MET A 80 -5.188 7.054 -22.829 1.00 50.41 H new ATOM 0 HB2 MET A 80 -3.703 8.636 -21.733 1.00 3.55 H new ATOM 0 HB3 MET A 80 -5.043 9.639 -21.216 1.00 3.55 H new ATOM 0 HG2 MET A 80 -5.708 8.130 -19.527 1.00 30.15 H new ATOM 0 HG3 MET A 80 -4.980 6.749 -20.324 1.00 30.15 H new ATOM 0 HE1 MET A 80 -3.854 8.952 -16.990 1.00 62.42 H new ATOM 0 HE2 MET A 80 -5.131 7.846 -17.550 1.00 62.42 H new ATOM 0 HE3 MET A 80 -3.604 7.192 -16.911 1.00 62.42 H new ATOM 1242 N ILE A 81 -7.622 6.655 -22.437 1.00 13.21 N ATOM 1243 CA ILE A 81 -8.950 6.267 -21.993 1.00 23.44 C ATOM 1244 C ILE A 81 -8.863 5.694 -20.577 1.00 45.24 C ATOM 1245 O ILE A 81 -8.462 4.546 -20.391 1.00 72.32 O ATOM 1246 CB ILE A 81 -9.594 5.315 -23.003 1.00 15.12 C ATOM 1247 CG1 ILE A 81 -9.851 6.021 -24.336 1.00 34.32 C ATOM 1248 CG2 ILE A 81 -10.869 4.690 -22.431 1.00 72.31 C ATOM 1249 CD1 ILE A 81 -10.605 7.336 -24.123 1.00 54.13 C ATOM 0 H ILE A 81 -7.221 6.055 -23.158 1.00 13.21 H new ATOM 0 HA ILE A 81 -9.605 7.137 -21.945 1.00 23.44 H new ATOM 0 HB ILE A 81 -8.895 4.502 -23.199 1.00 15.12 H new ATOM 0 HG12 ILE A 81 -8.903 6.218 -24.836 1.00 34.32 H new ATOM 0 HG13 ILE A 81 -10.428 5.369 -24.992 1.00 34.32 H new ATOM 0 HG21 ILE A 81 -11.307 4.018 -23.169 1.00 72.31 H new ATOM 0 HG22 ILE A 81 -10.626 4.130 -21.528 1.00 72.31 H new ATOM 0 HG23 ILE A 81 -11.583 5.477 -22.188 1.00 72.31 H new ATOM 0 HD11 ILE A 81 -10.775 7.818 -25.086 1.00 54.13 H new ATOM 0 HD12 ILE A 81 -11.563 7.133 -23.645 1.00 54.13 H new ATOM 0 HD13 ILE A 81 -10.014 7.995 -23.487 1.00 54.13 H new ATOM 1261 N PHE A 82 -9.245 6.521 -19.615 1.00 75.01 N ATOM 1262 CA PHE A 82 -9.215 6.111 -18.220 1.00 45.32 C ATOM 1263 C PHE A 82 -10.173 6.959 -17.380 1.00 15.33 C ATOM 1264 O PHE A 82 -10.103 8.186 -17.402 1.00 42.22 O ATOM 1265 CB PHE A 82 -7.786 6.330 -17.721 1.00 14.43 C ATOM 1266 CG PHE A 82 -7.489 5.665 -16.375 1.00 45.43 C ATOM 1267 CD1 PHE A 82 -7.596 4.315 -16.246 1.00 71.04 C ATOM 1268 CD2 PHE A 82 -7.118 6.423 -15.309 1.00 11.34 C ATOM 1269 CE1 PHE A 82 -7.321 3.698 -14.997 1.00 71.25 C ATOM 1270 CE2 PHE A 82 -6.843 5.806 -14.061 1.00 13.13 C ATOM 1271 CZ PHE A 82 -6.949 4.456 -13.931 1.00 22.42 C ATOM 0 H PHE A 82 -9.577 7.472 -19.773 1.00 75.01 H new ATOM 0 HA PHE A 82 -9.521 5.069 -18.130 1.00 45.32 H new ATOM 0 HB2 PHE A 82 -7.089 5.946 -18.466 1.00 14.43 H new ATOM 0 HB3 PHE A 82 -7.602 7.401 -17.634 1.00 14.43 H new ATOM 0 HD1 PHE A 82 -7.890 3.713 -17.093 1.00 71.04 H new ATOM 0 HD2 PHE A 82 -7.033 7.495 -15.412 1.00 11.34 H new ATOM 0 HE1 PHE A 82 -7.407 2.626 -14.894 1.00 71.25 H new ATOM 0 HE2 PHE A 82 -6.549 6.408 -13.214 1.00 13.13 H new ATOM 0 HZ PHE A 82 -6.738 3.986 -12.982 1.00 22.42 H new ATOM 1281 N VAL A 83 -11.044 6.269 -16.659 1.00 43.41 N ATOM 1282 CA VAL A 83 -12.014 6.942 -15.813 1.00 44.03 C ATOM 1283 C VAL A 83 -11.281 7.679 -14.691 1.00 4.21 C ATOM 1284 O VAL A 83 -11.820 8.616 -14.103 1.00 54.11 O ATOM 1285 CB VAL A 83 -13.044 5.936 -15.294 1.00 25.21 C ATOM 1286 CG1 VAL A 83 -13.630 5.110 -16.441 1.00 45.31 C ATOM 1287 CG2 VAL A 83 -12.434 5.030 -14.223 1.00 35.41 C ATOM 0 H VAL A 83 -11.098 5.251 -16.643 1.00 43.41 H new ATOM 0 HA VAL A 83 -12.567 7.687 -16.385 1.00 44.03 H new ATOM 0 HB VAL A 83 -13.858 6.497 -14.835 1.00 25.21 H new ATOM 0 HG11 VAL A 83 -14.359 4.403 -16.045 1.00 45.31 H new ATOM 0 HG12 VAL A 83 -14.119 5.773 -17.155 1.00 45.31 H new ATOM 0 HG13 VAL A 83 -12.830 4.564 -16.942 1.00 45.31 H new ATOM 0 HG21 VAL A 83 -13.187 4.325 -13.871 1.00 35.41 H new ATOM 0 HG22 VAL A 83 -11.593 4.481 -14.647 1.00 35.41 H new ATOM 0 HG23 VAL A 83 -12.087 5.637 -13.387 1.00 35.41 H new ATOM 1297 N GLY A 84 -10.063 7.229 -14.427 1.00 4.04 N ATOM 1298 CA GLY A 84 -9.251 7.834 -13.386 1.00 52.24 C ATOM 1299 C GLY A 84 -9.255 6.976 -12.119 1.00 70.24 C ATOM 1300 O GLY A 84 -9.636 5.807 -12.157 1.00 15.11 O ATOM 0 H GLY A 84 -9.619 6.452 -14.917 1.00 4.04 H new ATOM 0 HA2 GLY A 84 -8.228 7.957 -13.743 1.00 52.24 H new ATOM 0 HA3 GLY A 84 -9.630 8.830 -13.156 1.00 52.24 H new ATOM 1304 N ILE A 85 -8.828 7.591 -11.025 1.00 33.41 N ATOM 1305 CA ILE A 85 -8.779 6.899 -9.748 1.00 44.34 C ATOM 1306 C ILE A 85 -9.186 7.864 -8.633 1.00 34.42 C ATOM 1307 O ILE A 85 -8.553 8.901 -8.445 1.00 13.31 O ATOM 1308 CB ILE A 85 -7.405 6.261 -9.538 1.00 61.04 C ATOM 1309 CG1 ILE A 85 -7.193 5.086 -10.496 1.00 21.04 C ATOM 1310 CG2 ILE A 85 -7.208 5.851 -8.077 1.00 53.31 C ATOM 1311 CD1 ILE A 85 -5.721 4.672 -10.540 1.00 62.43 C ATOM 0 H ILE A 85 -8.513 8.561 -10.997 1.00 33.41 H new ATOM 0 HA ILE A 85 -9.493 6.076 -9.733 1.00 44.34 H new ATOM 0 HB ILE A 85 -6.644 7.006 -9.769 1.00 61.04 H new ATOM 0 HG12 ILE A 85 -7.803 4.240 -10.180 1.00 21.04 H new ATOM 0 HG13 ILE A 85 -7.526 5.363 -11.496 1.00 21.04 H new ATOM 0 HG21 ILE A 85 -6.223 5.400 -7.955 1.00 53.31 H new ATOM 0 HG22 ILE A 85 -7.286 6.731 -7.439 1.00 53.31 H new ATOM 0 HG23 ILE A 85 -7.975 5.129 -7.795 1.00 53.31 H new ATOM 0 HD11 ILE A 85 -5.599 3.835 -11.228 1.00 62.43 H new ATOM 0 HD12 ILE A 85 -5.117 5.513 -10.880 1.00 62.43 H new ATOM 0 HD13 ILE A 85 -5.397 4.372 -9.543 1.00 62.43 H new ATOM 1323 N LYS A 86 -10.240 7.488 -7.924 1.00 65.04 N ATOM 1324 CA LYS A 86 -10.739 8.308 -6.833 1.00 4.54 C ATOM 1325 C LYS A 86 -10.073 7.870 -5.526 1.00 23.40 C ATOM 1326 O LYS A 86 -9.562 8.701 -4.778 1.00 42.24 O ATOM 1327 CB LYS A 86 -12.267 8.268 -6.788 1.00 51.42 C ATOM 1328 CG LYS A 86 -12.800 9.029 -5.573 1.00 2.32 C ATOM 1329 CD LYS A 86 -12.848 8.127 -4.338 1.00 43.02 C ATOM 1330 CE LYS A 86 -13.976 8.547 -3.395 1.00 63.30 C ATOM 1331 NZ LYS A 86 -13.540 9.669 -2.532 1.00 13.13 N1+ ATOM 0 H LYS A 86 -10.762 6.627 -8.084 1.00 65.04 H new ATOM 0 HA LYS A 86 -10.476 9.354 -6.991 1.00 4.54 H new ATOM 0 HB2 LYS A 86 -12.673 8.704 -7.701 1.00 51.42 H new ATOM 0 HB3 LYS A 86 -12.606 7.233 -6.751 1.00 51.42 H new ATOM 0 HG2 LYS A 86 -12.165 9.892 -5.373 1.00 2.32 H new ATOM 0 HG3 LYS A 86 -13.798 9.411 -5.788 1.00 2.32 H new ATOM 0 HD2 LYS A 86 -12.993 7.091 -4.645 1.00 43.02 H new ATOM 0 HD3 LYS A 86 -11.894 8.173 -3.813 1.00 43.02 H new ATOM 0 HE2 LYS A 86 -14.850 8.844 -3.974 1.00 63.30 H new ATOM 0 HE3 LYS A 86 -14.276 7.700 -2.777 1.00 63.30 H new ATOM 0 HZ1 LYS A 86 -14.318 9.942 -1.898 1.00 13.13 H new ATOM 0 HZ2 LYS A 86 -12.719 9.373 -1.966 1.00 13.13 H new ATOM 0 HZ3 LYS A 86 -13.276 10.481 -3.126 1.00 13.13 H new ATOM 1344 N LYS A 87 -10.101 6.567 -5.293 1.00 14.22 N ATOM 1345 CA LYS A 87 -9.508 6.008 -4.090 1.00 74.32 C ATOM 1346 C LYS A 87 -8.033 6.409 -4.022 1.00 52.11 C ATOM 1347 O LYS A 87 -7.287 6.208 -4.979 1.00 61.33 O ATOM 1348 CB LYS A 87 -9.739 4.497 -4.031 1.00 24.34 C ATOM 1349 CG LYS A 87 -11.231 4.168 -4.083 1.00 3.32 C ATOM 1350 CD LYS A 87 -11.913 4.495 -2.752 1.00 34.24 C ATOM 1351 CE LYS A 87 -11.800 3.324 -1.775 1.00 64.11 C ATOM 1352 NZ LYS A 87 -12.243 3.732 -0.424 1.00 73.24 N1+ ATOM 0 H LYS A 87 -10.525 5.881 -5.917 1.00 14.22 H new ATOM 0 HA LYS A 87 -9.991 6.415 -3.201 1.00 74.32 H new ATOM 0 HB2 LYS A 87 -9.227 4.015 -4.864 1.00 24.34 H new ATOM 0 HB3 LYS A 87 -9.306 4.095 -3.115 1.00 24.34 H new ATOM 0 HG2 LYS A 87 -11.704 4.733 -4.886 1.00 3.32 H new ATOM 0 HG3 LYS A 87 -11.366 3.111 -4.315 1.00 3.32 H new ATOM 0 HD2 LYS A 87 -11.457 5.383 -2.315 1.00 34.24 H new ATOM 0 HD3 LYS A 87 -12.964 4.728 -2.925 1.00 34.24 H new ATOM 0 HE2 LYS A 87 -12.407 2.490 -2.127 1.00 64.11 H new ATOM 0 HE3 LYS A 87 -10.769 2.974 -1.736 1.00 64.11 H new ATOM 0 HZ1 LYS A 87 -12.160 2.925 0.227 1.00 73.24 H new ATOM 0 HZ2 LYS A 87 -11.647 4.514 -0.085 1.00 73.24 H new ATOM 0 HZ3 LYS A 87 -13.234 4.044 -0.463 1.00 73.24 H new ATOM 1365 N LYS A 88 -7.656 6.968 -2.881 1.00 3.10 N ATOM 1366 CA LYS A 88 -6.284 7.398 -2.675 1.00 50.44 C ATOM 1367 C LYS A 88 -5.408 6.176 -2.391 1.00 62.35 C ATOM 1368 O LYS A 88 -4.240 6.142 -2.775 1.00 5.43 O ATOM 1369 CB LYS A 88 -6.216 8.471 -1.586 1.00 32.15 C ATOM 1370 CG LYS A 88 -4.767 8.856 -1.286 1.00 53.14 C ATOM 1371 CD LYS A 88 -4.667 9.635 0.028 1.00 21.14 C ATOM 1372 CE LYS A 88 -5.256 11.040 -0.123 1.00 11.43 C ATOM 1373 NZ LYS A 88 -4.281 11.942 -0.777 1.00 32.04 N1+ ATOM 0 H LYS A 88 -8.278 7.133 -2.089 1.00 3.10 H new ATOM 0 HA LYS A 88 -5.893 7.868 -3.577 1.00 50.44 H new ATOM 0 HB2 LYS A 88 -6.772 9.353 -1.904 1.00 32.15 H new ATOM 0 HB3 LYS A 88 -6.694 8.103 -0.678 1.00 32.15 H new ATOM 0 HG2 LYS A 88 -4.153 7.957 -1.228 1.00 53.14 H new ATOM 0 HG3 LYS A 88 -4.371 9.460 -2.102 1.00 53.14 H new ATOM 0 HD2 LYS A 88 -5.196 9.097 0.815 1.00 21.14 H new ATOM 0 HD3 LYS A 88 -3.624 9.705 0.335 1.00 21.14 H new ATOM 0 HE2 LYS A 88 -6.172 10.996 -0.712 1.00 11.43 H new ATOM 0 HE3 LYS A 88 -5.526 11.435 0.856 1.00 11.43 H new ATOM 0 HZ1 LYS A 88 -4.696 12.891 -0.872 1.00 32.04 H new ATOM 0 HZ2 LYS A 88 -3.418 11.998 -0.200 1.00 32.04 H new ATOM 0 HZ3 LYS A 88 -4.044 11.572 -1.720 1.00 32.04 H new ATOM 1386 N GLU A 89 -6.006 5.202 -1.719 1.00 24.00 N ATOM 1387 CA GLU A 89 -5.295 3.983 -1.378 1.00 53.30 C ATOM 1388 C GLU A 89 -4.936 3.206 -2.647 1.00 33.12 C ATOM 1389 O GLU A 89 -4.171 2.244 -2.594 1.00 21.33 O ATOM 1390 CB GLU A 89 -6.117 3.118 -0.421 1.00 23.22 C ATOM 1391 CG GLU A 89 -6.379 3.855 0.895 1.00 22.23 C ATOM 1392 CD GLU A 89 -7.339 3.062 1.785 1.00 40.42 C ATOM 1393 OE1 GLU A 89 -8.562 3.229 1.680 1.00 70.43 O ATOM 1394 OE2 GLU A 89 -6.770 2.248 2.609 1.00 40.44 O1- ATOM 0 H GLU A 89 -6.975 5.233 -1.402 1.00 24.00 H new ATOM 0 HA GLU A 89 -4.371 4.255 -0.867 1.00 53.30 H new ATOM 0 HB2 GLU A 89 -7.065 2.852 -0.888 1.00 23.22 H new ATOM 0 HB3 GLU A 89 -5.588 2.186 -0.221 1.00 23.22 H new ATOM 0 HG2 GLU A 89 -5.437 4.014 1.421 1.00 22.23 H new ATOM 0 HG3 GLU A 89 -6.799 4.839 0.688 1.00 22.23 H new ATOM 1402 N GLU A 90 -5.507 3.651 -3.756 1.00 72.24 N ATOM 1403 CA GLU A 90 -5.256 3.010 -5.036 1.00 0.45 C ATOM 1404 C GLU A 90 -3.983 3.570 -5.671 1.00 42.01 C ATOM 1405 O GLU A 90 -2.992 2.856 -5.820 1.00 73.10 O ATOM 1406 CB GLU A 90 -6.454 3.173 -5.975 1.00 22.42 C ATOM 1407 CG GLU A 90 -6.069 2.837 -7.417 1.00 43.23 C ATOM 1408 CD GLU A 90 -5.748 1.348 -7.566 1.00 20.55 C ATOM 1409 OE1 GLU A 90 -4.987 0.966 -8.467 1.00 5.43 O ATOM 1410 OE2 GLU A 90 -6.320 0.578 -6.704 1.00 12.21 O1- ATOM 0 H GLU A 90 -6.143 4.448 -3.795 1.00 72.24 H new ATOM 0 HA GLU A 90 -5.113 1.943 -4.863 1.00 0.45 H new ATOM 0 HB2 GLU A 90 -7.266 2.523 -5.651 1.00 22.42 H new ATOM 0 HB3 GLU A 90 -6.825 4.197 -5.923 1.00 22.42 H new ATOM 0 HG2 GLU A 90 -6.886 3.105 -8.087 1.00 43.23 H new ATOM 0 HG3 GLU A 90 -5.204 3.431 -7.714 1.00 43.23 H new ATOM 1418 N ARG A 91 -4.048 4.845 -6.028 1.00 31.04 N ATOM 1419 CA ARG A 91 -2.912 5.509 -6.642 1.00 55.13 C ATOM 1420 C ARG A 91 -1.618 5.126 -5.921 1.00 34.33 C ATOM 1421 O ARG A 91 -0.619 4.802 -6.561 1.00 24.42 O ATOM 1422 CB ARG A 91 -3.077 7.030 -6.606 1.00 21.11 C ATOM 1423 CG ARG A 91 -4.447 7.445 -7.145 1.00 71.31 C ATOM 1424 CD ARG A 91 -4.384 8.830 -7.795 1.00 2.23 C ATOM 1425 NE ARG A 91 -5.597 9.605 -7.452 1.00 24.12 N ATOM 1426 CZ ARG A 91 -5.985 9.886 -6.190 1.00 72.21 C ATOM 1427 NH1 ARG A 91 -5.256 9.455 -5.137 1.00 52.41 N ATOM 1428 NH2 ARG A 91 -7.087 10.586 -5.999 1.00 72.51 N1+ ATOM 0 H ARG A 91 -4.871 5.435 -5.903 1.00 31.04 H new ATOM 0 HA ARG A 91 -2.862 5.185 -7.681 1.00 55.13 H new ATOM 0 HB2 ARG A 91 -2.961 7.388 -5.583 1.00 21.11 H new ATOM 0 HB3 ARG A 91 -2.292 7.499 -7.199 1.00 21.11 H new ATOM 0 HG2 ARG A 91 -4.792 6.712 -7.875 1.00 71.31 H new ATOM 0 HG3 ARG A 91 -5.174 7.453 -6.333 1.00 71.31 H new ATOM 0 HD2 ARG A 91 -3.495 9.361 -7.454 1.00 2.23 H new ATOM 0 HD3 ARG A 91 -4.300 8.730 -8.877 1.00 2.23 H new ATOM 0 HE ARG A 91 -6.177 9.949 -8.218 1.00 24.12 H new ATOM 0 HH11 ARG A 91 -4.406 8.913 -5.293 1.00 52.41 H new ATOM 0 HH12 ARG A 91 -5.556 9.671 -4.186 1.00 52.41 H new ATOM 0 HH21 ARG A 91 -7.633 10.907 -6.799 1.00 72.51 H new ATOM 0 HH22 ARG A 91 -7.393 10.806 -5.051 1.00 72.51 H new ATOM 1441 N ALA A 92 -1.678 5.177 -4.599 1.00 44.03 N ATOM 1442 CA ALA A 92 -0.524 4.839 -3.783 1.00 4.24 C ATOM 1443 C ALA A 92 -0.129 3.384 -4.044 1.00 44.10 C ATOM 1444 O ALA A 92 1.055 3.064 -4.120 1.00 25.42 O ATOM 1445 CB ALA A 92 -0.846 5.101 -2.310 1.00 24.15 C ATOM 0 H ALA A 92 -2.508 5.447 -4.072 1.00 44.03 H new ATOM 0 HA ALA A 92 0.329 5.464 -4.046 1.00 4.24 H new ATOM 0 HB1 ALA A 92 0.019 4.848 -1.698 1.00 24.15 H new ATOM 0 HB2 ALA A 92 -1.092 6.154 -2.173 1.00 24.15 H new ATOM 0 HB3 ALA A 92 -1.696 4.488 -2.009 1.00 24.15 H new ATOM 1451 N ASP A 93 -1.144 2.544 -4.174 1.00 13.32 N ATOM 1452 CA ASP A 93 -0.919 1.130 -4.425 1.00 41.32 C ATOM 1453 C ASP A 93 -0.364 0.950 -5.840 1.00 30.23 C ATOM 1454 O ASP A 93 0.799 0.590 -6.014 1.00 20.11 O ATOM 1455 CB ASP A 93 -2.223 0.337 -4.323 1.00 51.12 C ATOM 1456 CG ASP A 93 -2.713 0.080 -2.897 1.00 14.42 C ATOM 1457 OD1 ASP A 93 -3.792 -0.493 -2.686 1.00 11.21 O ATOM 1458 OD2 ASP A 93 -1.926 0.500 -1.965 1.00 61.21 O1- ATOM 0 H ASP A 93 -2.125 2.815 -4.110 1.00 13.32 H new ATOM 0 HA ASP A 93 -0.216 0.763 -3.678 1.00 41.32 H new ATOM 0 HB2 ASP A 93 -3.000 0.873 -4.867 1.00 51.12 H new ATOM 0 HB3 ASP A 93 -2.088 -0.622 -4.823 1.00 51.12 H new ATOM 1464 N LEU A 94 -1.224 1.209 -6.815 1.00 1.20 N ATOM 1465 CA LEU A 94 -0.836 1.079 -8.209 1.00 74.05 C ATOM 1466 C LEU A 94 0.587 1.611 -8.389 1.00 42.32 C ATOM 1467 O LEU A 94 1.423 0.961 -9.015 1.00 60.31 O ATOM 1468 CB LEU A 94 -1.865 1.755 -9.116 1.00 54.11 C ATOM 1469 CG LEU A 94 -2.120 1.077 -10.464 1.00 72.20 C ATOM 1470 CD1 LEU A 94 -2.911 1.994 -11.398 1.00 35.13 C ATOM 1471 CD2 LEU A 94 -0.809 0.608 -11.097 1.00 30.44 C ATOM 0 H LEU A 94 -2.188 1.508 -6.667 1.00 1.20 H new ATOM 0 HA LEU A 94 -0.824 0.030 -8.506 1.00 74.05 H new ATOM 0 HB2 LEU A 94 -2.811 1.815 -8.577 1.00 54.11 H new ATOM 0 HB3 LEU A 94 -1.539 2.778 -9.302 1.00 54.11 H new ATOM 0 HG LEU A 94 -2.730 0.191 -10.291 1.00 72.20 H new ATOM 0 HD11 LEU A 94 -3.078 1.488 -12.349 1.00 35.13 H new ATOM 0 HD12 LEU A 94 -3.871 2.237 -10.942 1.00 35.13 H new ATOM 0 HD13 LEU A 94 -2.348 2.912 -11.570 1.00 35.13 H new ATOM 0 HD21 LEU A 94 -1.018 0.130 -12.054 1.00 30.44 H new ATOM 0 HD22 LEU A 94 -0.154 1.465 -11.255 1.00 30.44 H new ATOM 0 HD23 LEU A 94 -0.320 -0.105 -10.434 1.00 30.44 H new ATOM 1483 N ILE A 95 0.819 2.790 -7.829 1.00 14.42 N ATOM 1484 CA ILE A 95 2.126 3.418 -7.920 1.00 64.13 C ATOM 1485 C ILE A 95 3.180 2.480 -7.327 1.00 4.02 C ATOM 1486 O ILE A 95 4.208 2.222 -7.951 1.00 25.25 O ATOM 1487 CB ILE A 95 2.102 4.804 -7.272 1.00 34.32 C ATOM 1488 CG1 ILE A 95 1.342 5.804 -8.145 1.00 4.41 C ATOM 1489 CG2 ILE A 95 3.519 5.283 -6.949 1.00 33.12 C ATOM 1490 CD1 ILE A 95 1.127 7.125 -7.404 1.00 42.01 C ATOM 0 H ILE A 95 0.123 3.326 -7.311 1.00 14.42 H new ATOM 0 HA ILE A 95 2.396 3.584 -8.963 1.00 64.13 H new ATOM 0 HB ILE A 95 1.565 4.730 -6.326 1.00 34.32 H new ATOM 0 HG12 ILE A 95 1.898 5.985 -9.065 1.00 4.41 H new ATOM 0 HG13 ILE A 95 0.379 5.383 -8.432 1.00 4.41 H new ATOM 0 HG21 ILE A 95 3.473 6.270 -6.489 1.00 33.12 H new ATOM 0 HG22 ILE A 95 3.991 4.583 -6.260 1.00 33.12 H new ATOM 0 HG23 ILE A 95 4.103 5.337 -7.868 1.00 33.12 H new ATOM 0 HD11 ILE A 95 0.585 7.818 -8.047 1.00 42.01 H new ATOM 0 HD12 ILE A 95 0.550 6.944 -6.497 1.00 42.01 H new ATOM 0 HD13 ILE A 95 2.093 7.555 -7.140 1.00 42.01 H new ATOM 1502 N ALA A 96 2.887 1.995 -6.129 1.00 33.14 N ATOM 1503 CA ALA A 96 3.796 1.091 -5.445 1.00 12.15 C ATOM 1504 C ALA A 96 4.382 0.103 -6.456 1.00 53.11 C ATOM 1505 O ALA A 96 5.583 0.121 -6.722 1.00 25.00 O ATOM 1506 CB ALA A 96 3.057 0.389 -4.305 1.00 44.52 C ATOM 0 H ALA A 96 2.033 2.211 -5.615 1.00 33.14 H new ATOM 0 HA ALA A 96 4.626 1.643 -5.004 1.00 12.15 H new ATOM 0 HB1 ALA A 96 3.739 -0.289 -3.792 1.00 44.52 H new ATOM 0 HB2 ALA A 96 2.686 1.133 -3.600 1.00 44.52 H new ATOM 0 HB3 ALA A 96 2.218 -0.178 -4.710 1.00 44.52 H new ATOM 1512 N TYR A 97 3.507 -0.736 -6.990 1.00 1.44 N ATOM 1513 CA TYR A 97 3.922 -1.730 -7.965 1.00 62.31 C ATOM 1514 C TYR A 97 4.874 -1.121 -8.997 1.00 21.40 C ATOM 1515 O TYR A 97 5.930 -1.683 -9.280 1.00 22.13 O ATOM 1516 CB TYR A 97 2.645 -2.186 -8.673 1.00 54.22 C ATOM 1517 CG TYR A 97 2.881 -2.766 -10.069 1.00 33.23 C ATOM 1518 CD1 TYR A 97 3.501 -3.991 -10.211 1.00 70.44 C ATOM 1519 CD2 TYR A 97 2.471 -2.066 -11.185 1.00 73.34 C ATOM 1520 CE1 TYR A 97 3.723 -4.536 -11.526 1.00 61.32 C ATOM 1521 CE2 TYR A 97 2.693 -2.611 -12.499 1.00 72.22 C ATOM 1522 CZ TYR A 97 3.308 -3.821 -12.604 1.00 14.22 C ATOM 1523 OH TYR A 97 3.517 -4.335 -13.845 1.00 3.20 O ATOM 0 H TYR A 97 2.512 -0.748 -6.766 1.00 1.44 H new ATOM 0 HA TYR A 97 4.445 -2.552 -7.476 1.00 62.31 H new ATOM 0 HB2 TYR A 97 2.149 -2.937 -8.058 1.00 54.22 H new ATOM 0 HB3 TYR A 97 1.964 -1.339 -8.753 1.00 54.22 H new ATOM 0 HD1 TYR A 97 3.819 -4.540 -9.337 1.00 70.44 H new ATOM 0 HD2 TYR A 97 1.983 -1.109 -11.073 1.00 73.34 H new ATOM 0 HE1 TYR A 97 4.209 -5.492 -11.652 1.00 61.32 H new ATOM 0 HE2 TYR A 97 2.379 -2.072 -13.381 1.00 72.22 H new ATOM 0 HH TYR A 97 3.168 -3.715 -14.519 1.00 3.20 H new ATOM 1533 N LEU A 98 4.464 0.021 -9.531 1.00 55.30 N ATOM 1534 CA LEU A 98 5.267 0.711 -10.526 1.00 10.43 C ATOM 1535 C LEU A 98 6.677 0.932 -9.974 1.00 50.54 C ATOM 1536 O LEU A 98 7.664 0.625 -10.642 1.00 71.33 O ATOM 1537 CB LEU A 98 4.573 2.000 -10.973 1.00 25.13 C ATOM 1538 CG LEU A 98 3.191 1.832 -11.608 1.00 4.11 C ATOM 1539 CD1 LEU A 98 2.482 3.180 -11.744 1.00 43.25 C ATOM 1540 CD2 LEU A 98 3.288 1.097 -12.947 1.00 11.03 C ATOM 0 H LEU A 98 3.587 0.485 -9.293 1.00 55.30 H new ATOM 0 HA LEU A 98 5.368 0.101 -11.424 1.00 10.43 H new ATOM 0 HB2 LEU A 98 4.476 2.656 -10.108 1.00 25.13 H new ATOM 0 HB3 LEU A 98 5.220 2.509 -11.688 1.00 25.13 H new ATOM 0 HG LEU A 98 2.584 1.215 -10.946 1.00 4.11 H new ATOM 0 HD11 LEU A 98 1.502 3.032 -12.198 1.00 43.25 H new ATOM 0 HD12 LEU A 98 2.361 3.628 -10.758 1.00 43.25 H new ATOM 0 HD13 LEU A 98 3.077 3.842 -12.373 1.00 43.25 H new ATOM 0 HD21 LEU A 98 2.292 0.991 -13.377 1.00 11.03 H new ATOM 0 HD22 LEU A 98 3.919 1.666 -13.630 1.00 11.03 H new ATOM 0 HD23 LEU A 98 3.722 0.110 -12.789 1.00 11.03 H new ATOM 1552 N LYS A 99 6.726 1.462 -8.761 1.00 73.11 N ATOM 1553 CA LYS A 99 7.999 1.727 -8.112 1.00 1.31 C ATOM 1554 C LYS A 99 8.784 0.420 -7.985 1.00 71.25 C ATOM 1555 O LYS A 99 9.992 0.438 -7.758 1.00 53.02 O ATOM 1556 CB LYS A 99 7.780 2.446 -6.779 1.00 31.34 C ATOM 1557 CG LYS A 99 7.818 3.965 -6.961 1.00 15.41 C ATOM 1558 CD LYS A 99 6.421 4.516 -7.256 1.00 1.10 C ATOM 1559 CE LYS A 99 6.280 5.952 -6.745 1.00 13.50 C ATOM 1560 NZ LYS A 99 5.792 5.959 -5.348 1.00 12.44 N1+ ATOM 0 H LYS A 99 5.905 1.715 -8.211 1.00 73.11 H new ATOM 0 HA LYS A 99 8.603 2.403 -8.717 1.00 1.31 H new ATOM 0 HB2 LYS A 99 6.820 2.151 -6.356 1.00 31.34 H new ATOM 0 HB3 LYS A 99 8.548 2.142 -6.068 1.00 31.34 H new ATOM 0 HG2 LYS A 99 8.215 4.433 -6.060 1.00 15.41 H new ATOM 0 HG3 LYS A 99 8.494 4.220 -7.777 1.00 15.41 H new ATOM 0 HD2 LYS A 99 6.234 4.488 -8.329 1.00 1.10 H new ATOM 0 HD3 LYS A 99 5.669 3.883 -6.785 1.00 1.10 H new ATOM 0 HE2 LYS A 99 7.242 6.461 -6.803 1.00 13.50 H new ATOM 0 HE3 LYS A 99 5.588 6.504 -7.381 1.00 13.50 H new ATOM 0 HZ1 LYS A 99 4.842 6.381 -5.314 1.00 12.44 H new ATOM 0 HZ2 LYS A 99 5.750 4.983 -4.990 1.00 12.44 H new ATOM 0 HZ3 LYS A 99 6.440 6.517 -4.757 1.00 12.44 H new ATOM 1573 N LYS A 100 8.065 -0.682 -8.137 1.00 63.15 N ATOM 1574 CA LYS A 100 8.678 -1.995 -8.042 1.00 72.41 C ATOM 1575 C LYS A 100 9.001 -2.505 -9.448 1.00 64.54 C ATOM 1576 O LYS A 100 9.821 -3.408 -9.611 1.00 30.00 O ATOM 1577 CB LYS A 100 7.793 -2.943 -7.232 1.00 4.54 C ATOM 1578 CG LYS A 100 8.483 -4.293 -7.022 1.00 42.24 C ATOM 1579 CD LYS A 100 9.797 -4.124 -6.258 1.00 15.32 C ATOM 1580 CE LYS A 100 10.274 -5.460 -5.685 1.00 64.41 C ATOM 1581 NZ LYS A 100 9.448 -5.849 -4.520 1.00 13.11 N1+ ATOM 0 H LYS A 100 7.063 -0.692 -8.325 1.00 63.15 H new ATOM 0 HA LYS A 100 9.621 -1.936 -7.499 1.00 72.41 H new ATOM 0 HB2 LYS A 100 7.562 -2.494 -6.266 1.00 4.54 H new ATOM 0 HB3 LYS A 100 6.845 -3.092 -7.749 1.00 4.54 H new ATOM 0 HG2 LYS A 100 7.821 -4.962 -6.471 1.00 42.24 H new ATOM 0 HG3 LYS A 100 8.677 -4.760 -7.987 1.00 42.24 H new ATOM 0 HD2 LYS A 100 10.559 -3.717 -6.923 1.00 15.32 H new ATOM 0 HD3 LYS A 100 9.662 -3.405 -5.450 1.00 15.32 H new ATOM 0 HE2 LYS A 100 10.218 -6.232 -6.452 1.00 64.41 H new ATOM 0 HE3 LYS A 100 11.320 -5.382 -5.387 1.00 64.41 H new ATOM 0 HZ1 LYS A 100 9.935 -6.595 -3.983 1.00 13.11 H new ATOM 0 HZ2 LYS A 100 9.300 -5.022 -3.907 1.00 13.11 H new ATOM 0 HZ3 LYS A 100 8.528 -6.204 -4.850 1.00 13.11 H new ATOM 1594 N ALA A 101 8.340 -1.905 -10.427 1.00 71.41 N ATOM 1595 CA ALA A 101 8.547 -2.287 -11.813 1.00 62.32 C ATOM 1596 C ALA A 101 9.445 -1.252 -12.494 1.00 15.30 C ATOM 1597 O ALA A 101 10.636 -1.491 -12.691 1.00 73.54 O ATOM 1598 CB ALA A 101 7.193 -2.433 -12.510 1.00 63.13 C ATOM 0 H ALA A 101 7.661 -1.157 -10.288 1.00 71.41 H new ATOM 0 HA ALA A 101 9.051 -3.252 -11.874 1.00 62.32 H new ATOM 0 HB1 ALA A 101 7.348 -2.720 -13.550 1.00 63.13 H new ATOM 0 HB2 ALA A 101 6.605 -3.200 -12.006 1.00 63.13 H new ATOM 0 HB3 ALA A 101 6.659 -1.483 -12.471 1.00 63.13 H new ATOM 1604 N THR A 102 8.840 -0.125 -12.837 1.00 2.02 N ATOM 1605 CA THR A 102 9.570 0.947 -13.492 1.00 71.34 C ATOM 1606 C THR A 102 10.749 1.396 -12.627 1.00 12.43 C ATOM 1607 O THR A 102 11.822 1.705 -13.144 1.00 41.24 O ATOM 1608 CB THR A 102 8.581 2.073 -13.802 1.00 15.35 C ATOM 1609 OG1 THR A 102 9.408 3.212 -14.022 1.00 54.52 O ATOM 1610 CG2 THR A 102 7.733 2.458 -12.588 1.00 62.44 C ATOM 0 H THR A 102 7.852 0.069 -12.674 1.00 2.02 H new ATOM 0 HA THR A 102 10.007 0.610 -14.432 1.00 71.34 H new ATOM 0 HB THR A 102 7.928 1.767 -14.619 1.00 15.35 H new ATOM 0 HG1 THR A 102 8.924 4.023 -13.760 1.00 54.52 H new ATOM 0 HG21 THR A 102 7.048 3.261 -12.862 1.00 62.44 H new ATOM 0 HG22 THR A 102 7.162 1.592 -12.254 1.00 62.44 H new ATOM 0 HG23 THR A 102 8.384 2.796 -11.782 1.00 62.44 H new ATOM 1618 N ASN A 103 10.511 1.418 -11.323 1.00 4.21 N ATOM 1619 CA ASN A 103 11.540 1.824 -10.382 1.00 22.31 C ATOM 1620 C ASN A 103 11.976 0.612 -9.555 1.00 72.30 C ATOM 1621 O ASN A 103 12.292 0.743 -8.374 1.00 23.40 O ATOM 1622 CB ASN A 103 11.015 2.890 -9.417 1.00 0.14 C ATOM 1623 CG ASN A 103 12.139 3.825 -8.968 1.00 54.24 C ATOM 1624 OD1 ASN A 103 12.682 4.598 -9.738 1.00 3.22 O ATOM 1625 ND2 ASN A 103 12.456 3.710 -7.681 1.00 60.01 N ATOM 0 H ASN A 103 9.621 1.161 -10.897 1.00 4.21 H new ATOM 0 HA ASN A 103 12.375 2.232 -10.951 1.00 22.31 H new ATOM 0 HB2 ASN A 103 10.228 3.468 -9.901 1.00 0.14 H new ATOM 0 HB3 ASN A 103 10.568 2.409 -8.547 1.00 0.14 H new ATOM 0 HD21 ASN A 103 13.195 4.291 -7.284 1.00 60.01 H new ATOM 0 HD22 ASN A 103 11.960 3.041 -7.091 1.00 60.01 H new ATOM 1632 N GLU A 104 11.978 -0.540 -10.210 1.00 33.11 N ATOM 1633 CA GLU A 104 12.369 -1.774 -9.551 1.00 43.24 C ATOM 1634 C GLU A 104 13.800 -1.662 -9.019 1.00 2.51 C ATOM 1635 O GLU A 104 14.417 -0.601 -9.106 1.00 22.34 O ATOM 1636 CB GLU A 104 12.228 -2.969 -10.495 1.00 32.13 C ATOM 1637 CG GLU A 104 13.456 -3.103 -11.397 1.00 20.34 C ATOM 1638 CD GLU A 104 14.522 -3.985 -10.745 1.00 3.30 C ATOM 1639 OE1 GLU A 104 14.190 -4.865 -9.937 1.00 3.03 O ATOM 1640 OE2 GLU A 104 15.735 -3.733 -11.106 1.00 64.02 O1- ATOM 0 H GLU A 104 11.715 -0.644 -11.190 1.00 33.11 H new ATOM 0 HA GLU A 104 11.700 -1.939 -8.707 1.00 43.24 H new ATOM 0 HB2 GLU A 104 12.097 -3.882 -9.914 1.00 32.13 H new ATOM 0 HB3 GLU A 104 11.334 -2.850 -11.107 1.00 32.13 H new ATOM 0 HG2 GLU A 104 13.162 -3.530 -12.356 1.00 20.34 H new ATOM 0 HG3 GLU A 104 13.871 -2.116 -11.601 1.00 20.34 H new TER 1648 GLU A 104 HETATM 1649 FE HEC A 500 -1.725 6.674 -19.507 1.00 71.04 FE HETATM 1650 CHA HEC A 500 -0.199 9.469 -20.857 1.00 72.53 C HETATM 1651 CHB HEC A 500 -0.049 7.179 -16.559 1.00 20.13 C HETATM 1652 CHC HEC A 500 -3.800 4.421 -18.126 1.00 71.13 C HETATM 1653 CHD HEC A 500 -2.998 5.944 -22.678 1.00 64.24 C HETATM 1654 NA HEC A 500 -0.427 8.110 -18.811 1.00 31.31 N HETATM 1655 C1A HEC A 500 0.042 9.148 -19.541 1.00 11.23 C HETATM 1656 C2A HEC A 500 0.975 9.872 -18.736 1.00 11.44 C HETATM 1657 C3A HEC A 500 1.051 9.238 -17.518 1.00 60.30 C HETATM 1658 C4A HEC A 500 0.164 8.097 -17.584 1.00 22.22 C HETATM 1659 CMA HEC A 500 1.857 9.700 -16.331 1.00 33.41 C HETATM 1660 CAA HEC A 500 1.824 11.006 -19.237 1.00 41.22 C HETATM 1661 CBA HEC A 500 2.893 10.581 -20.245 1.00 51.34 C HETATM 1662 CGA HEC A 500 3.308 9.141 -19.990 1.00 30.41 C HETATM 1663 O1A HEC A 500 2.427 8.261 -20.083 1.00 2.34 O HETATM 1664 O2A HEC A 500 4.526 8.936 -19.784 1.00 70.54 O HETATM 1665 NB HEC A 500 -1.835 5.872 -17.700 1.00 12.31 N HETATM 1666 C1B HEC A 500 -1.030 6.184 -16.643 1.00 45.44 C HETATM 1667 C2B HEC A 500 -1.387 5.293 -15.569 1.00 54.04 C HETATM 1668 C3B HEC A 500 -2.531 4.625 -15.955 1.00 54.24 C HETATM 1669 C4B HEC A 500 -2.777 4.967 -17.337 1.00 43.12 C HETATM 1670 CMB HEC A 500 -0.626 5.127 -14.280 1.00 63.04 C HETATM 1671 CAB HEC A 500 -3.353 3.654 -15.133 1.00 62.05 C HETATM 1672 CBB HEC A 500 -3.527 4.024 -13.657 1.00 3.42 C HETATM 1673 NC HEC A 500 -3.131 5.369 -20.278 1.00 51.30 N HETATM 1674 C1C HEC A 500 -3.852 4.534 -19.509 1.00 22.43 C HETATM 1675 C2C HEC A 500 -4.654 3.706 -20.387 1.00 32.31 C HETATM 1676 C3C HEC A 500 -4.312 4.041 -21.681 1.00 23.12 C HETATM 1677 C4C HEC A 500 -3.438 5.191 -21.593 1.00 64.52 C HETATM 1678 CMC HEC A 500 -5.518 2.539 -19.974 1.00 61.32 C HETATM 1679 CAC HEC A 500 -4.679 3.299 -22.960 1.00 60.14 C HETATM 1680 CBC HEC A 500 -6.180 3.284 -23.273 1.00 75.24 C HETATM 1681 ND HEC A 500 -1.595 7.540 -21.427 1.00 1.32 N HETATM 1682 C1D HEC A 500 -2.172 7.052 -22.556 1.00 53.21 C HETATM 1683 C2D HEC A 500 -1.802 7.928 -23.645 1.00 41.41 C HETATM 1684 C3D HEC A 500 -1.059 8.950 -23.110 1.00 64.12 C HETATM 1685 C4D HEC A 500 -0.917 8.675 -21.710 1.00 4.05 C HETATM 1686 CMD HEC A 500 -2.183 7.787 -25.095 1.00 55.10 C HETATM 1687 CAD HEC A 500 -0.605 10.196 -23.829 1.00 73.33 C HETATM 1688 CBD HEC A 500 -1.472 11.396 -23.452 1.00 42.42 C HETATM 1689 CGD HEC A 500 -0.678 12.685 -23.410 1.00 43.31 C HETATM 1690 O1D HEC A 500 -1.290 13.755 -23.601 1.00 34.31 O HETATM 1691 O2D HEC A 500 0.550 12.599 -23.216 1.00 23.53 O HETATM 0 HMD3 HEC A 500 -1.808 6.838 -25.479 1.00 55.10 H new HETATM 0 HMD2 HEC A 500 -3.268 7.814 -25.190 1.00 55.10 H new HETATM 0 HMD1 HEC A 500 -1.748 8.607 -25.667 1.00 55.10 H new HETATM 0 HMC3 HEC A 500 -4.899 1.780 -19.496 1.00 61.32 H new HETATM 0 HMC2 HEC A 500 -6.280 2.880 -19.273 1.00 61.32 H new HETATM 0 HMC1 HEC A 500 -6.000 2.113 -20.854 1.00 61.32 H new HETATM 0 HMB3 HEC A 500 0.389 4.793 -14.497 1.00 63.04 H new HETATM 0 HMB2 HEC A 500 -0.589 6.081 -13.754 1.00 63.04 H new HETATM 0 HMB1 HEC A 500 -1.126 4.387 -13.655 1.00 63.04 H new HETATM 0 HMA3 HEC A 500 2.912 9.745 -16.603 1.00 33.41 H new HETATM 0 HMA2 HEC A 500 1.518 10.690 -16.024 1.00 33.41 H new HETATM 0 HMA1 HEC A 500 1.725 9.000 -15.506 1.00 33.41 H new HETATM 0 HBD2 HEC A 500 -2.285 11.495 -24.172 1.00 42.42 H new HETATM 0 HBD1 HEC A 500 -1.928 11.221 -22.478 1.00 42.42 H new HETATM 0 HBC3 HEC A 500 -6.717 2.798 -22.458 1.00 75.24 H new HETATM 0 HBC2 HEC A 500 -6.539 4.307 -23.385 1.00 75.24 H new HETATM 0 HBC1 HEC A 500 -6.353 2.736 -24.199 1.00 75.24 H new HETATM 0 HBB3 HEC A 500 -2.549 4.081 -13.179 1.00 3.42 H new HETATM 0 HBB2 HEC A 500 -4.025 4.990 -13.580 1.00 3.42 H new HETATM 0 HBB1 HEC A 500 -4.130 3.264 -13.160 1.00 3.42 H new HETATM 0 HBA2 HEC A 500 2.508 10.682 -21.260 1.00 51.34 H new HETATM 0 HBA1 HEC A 500 3.760 11.237 -20.166 1.00 51.34 H new HETATM 0 HAD2 HEC A 500 0.436 10.404 -23.581 1.00 73.33 H new HETATM 0 HAD1 HEC A 500 -0.650 10.035 -24.906 1.00 73.33 H new HETATM 0 HAA2 HEC A 500 1.179 11.753 -19.699 1.00 41.22 H new HETATM 0 HAA1 HEC A 500 2.310 11.486 -18.388 1.00 41.22 H new HETATM 0 HHD HEC A 500 -3.319 5.647 -23.676 1.00 64.24 H new HETATM 0 HHC HEC A 500 -4.600 3.877 -17.625 1.00 71.13 H new HETATM 0 HHB HEC A 500 0.568 7.237 -15.662 1.00 20.13 H new HETATM 0 HHA HEC A 500 0.204 10.406 -21.241 1.00 72.53 H new HETATM 0 H2A HEC A 500 4.837 8.207 -20.361 1.00 70.54 H new