USER MOD reduce.3.24.130724 H: found=0, std=0, add=411, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 338 hydrogens (2 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 Set 1.1: A 34 THR OG1 : rot 180:sc= -0.272 USER MOD Set 1.2: A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 28 HIS : no HD1:sc= -0.207 X(o=-0.32,f=0.16) USER MOD Set 2.2: A 31 TYR OH : rot 130:sc= -0.118 USER MOD Set 3.1: A 4 SER OG : rot 180:sc= 0.0535 USER MOD Set 3.2: A 6 ASN : amide:sc= -0.181 X(o=-0.13,f=0.053) USER MOD Single : A 1 TYR N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 GLN : amide:sc= -0.278 X(o=-0.28,f=-0.01) USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN :FLIP amide:sc= -0.269 F(o=-1.5,f=-0.27) USER MOD Single : A 9 GLN : amide:sc= -0.0975 K(o=-0.098,f=-1.1!) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 85:sc= 1.15 USER MOD Single : A 22 THR OG1 : rot 154:sc= 1.5 USER MOD Single : A 24 GLN : amide:sc= -0.47 X(o=-0.47,f=-0.042) USER MOD Single : A 25 LYS NZ :NH3+ -118:sc= 0.198 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=-0.022) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 ASN : amide:sc= -1.1 K(o=-1.1,f=-3.2!) USER MOD Single : A 45 SER OG : rot -65:sc= 0.887 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 50 GLN :FLIP amide:sc= -0.162 F(o=-2.8!,f=-0.16) USER MOD Single : A 52 TYR OH : rot -115:sc= 0.217 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 13.549 -5.570 25.703 1.00 14.23 N1+ ATOM 2 CA TYR A 1 14.313 -5.958 24.524 1.00 74.00 C ATOM 3 C TYR A 1 14.231 -7.464 24.293 1.00 73.41 C ATOM 4 O TYR A 1 14.580 -8.258 25.167 1.00 23.30 O ATOM 5 CB TYR A 1 15.774 -5.533 24.676 1.00 61.03 C ATOM 6 CG TYR A 1 16.684 -6.098 23.608 1.00 15.41 C ATOM 7 CD1 TYR A 1 16.230 -6.280 22.308 1.00 72.44 C ATOM 8 CD2 TYR A 1 17.996 -6.449 23.899 1.00 1.34 C ATOM 9 CE1 TYR A 1 17.057 -6.797 21.329 1.00 71.52 C ATOM 10 CE2 TYR A 1 18.831 -6.965 22.927 1.00 1.04 C ATOM 11 CZ TYR A 1 18.357 -7.138 21.643 1.00 51.31 C ATOM 12 OH TYR A 1 19.184 -7.651 20.671 1.00 64.01 O ATOM 0 H1 TYR A 1 13.620 -4.541 25.840 1.00 14.23 H new ATOM 0 H2 TYR A 1 12.552 -5.834 25.573 1.00 14.23 H new ATOM 0 H3 TYR A 1 13.930 -6.057 26.539 1.00 14.23 H new ATOM 0 HA TYR A 1 13.882 -5.452 23.660 1.00 74.00 H new ATOM 0 HB2 TYR A 1 15.831 -4.445 24.652 1.00 61.03 H new ATOM 0 HB3 TYR A 1 16.136 -5.850 25.654 1.00 61.03 H new ATOM 0 HD1 TYR A 1 15.214 -6.013 22.058 1.00 72.44 H new ATOM 0 HD2 TYR A 1 18.370 -6.316 24.903 1.00 1.34 H new ATOM 0 HE1 TYR A 1 16.688 -6.934 20.323 1.00 71.52 H new ATOM 0 HE2 TYR A 1 19.849 -7.231 23.171 1.00 1.04 H new ATOM 0 HH TYR A 1 20.066 -7.837 21.056 1.00 64.01 H new ATOM 21 N ARG A 2 13.768 -7.850 23.109 1.00 52.35 N ATOM 22 CA ARG A 2 13.638 -9.260 22.761 1.00 70.33 C ATOM 23 C ARG A 2 14.628 -9.642 21.664 1.00 50.31 C ATOM 24 O ARG A 2 15.537 -10.441 21.886 1.00 22.44 O ATOM 25 CB ARG A 2 12.211 -9.566 22.303 1.00 31.25 C ATOM 26 CG ARG A 2 12.099 -10.822 21.455 1.00 31.12 C ATOM 27 CD ARG A 2 12.711 -12.025 22.157 1.00 22.14 C ATOM 28 NE ARG A 2 12.294 -12.113 23.554 1.00 23.24 N ATOM 29 CZ ARG A 2 12.884 -12.899 24.449 1.00 13.01 C ATOM 30 NH1 ARG A 2 13.911 -13.660 24.093 1.00 10.33 N ATOM 31 NH2 ARG A 2 12.447 -12.925 25.702 1.00 44.32 N ATOM 0 H ARG A 2 13.476 -7.206 22.374 1.00 52.35 H new ATOM 0 HA ARG A 2 13.861 -9.849 23.650 1.00 70.33 H new ATOM 0 HB2 ARG A 2 11.572 -9.672 23.180 1.00 31.25 H new ATOM 0 HB3 ARG A 2 11.832 -8.718 21.733 1.00 31.25 H new ATOM 0 HG2 ARG A 2 11.050 -11.022 21.236 1.00 31.12 H new ATOM 0 HG3 ARG A 2 12.600 -10.663 20.500 1.00 31.12 H new ATOM 0 HD2 ARG A 2 12.421 -12.936 21.634 1.00 22.14 H new ATOM 0 HD3 ARG A 2 13.798 -11.960 22.106 1.00 22.14 H new ATOM 0 HE ARG A 2 11.507 -11.540 23.859 1.00 23.24 H new ATOM 0 HH11 ARG A 2 14.249 -13.643 23.131 1.00 10.33 H new ATOM 0 HH12 ARG A 2 14.362 -14.262 24.781 1.00 10.33 H new ATOM 0 HH21 ARG A 2 11.658 -12.341 25.979 1.00 44.32 H new ATOM 0 HH22 ARG A 2 12.901 -13.529 26.388 1.00 44.32 H new ATOM 42 N GLN A 3 14.444 -9.066 20.481 1.00 52.12 N ATOM 43 CA GLN A 3 15.320 -9.347 19.350 1.00 53.03 C ATOM 44 C GLN A 3 15.500 -8.108 18.478 1.00 21.35 C ATOM 45 O GLN A 3 14.974 -7.038 18.788 1.00 60.33 O ATOM 46 CB GLN A 3 14.752 -10.495 18.511 1.00 63.21 C ATOM 47 CG GLN A 3 14.888 -11.857 19.174 1.00 4.33 C ATOM 48 CD GLN A 3 14.038 -12.918 18.505 1.00 52.41 C ATOM 49 OE1 GLN A 3 14.532 -13.984 18.136 1.00 51.31 O ATOM 50 NE2 GLN A 3 12.751 -12.632 18.345 1.00 62.21 N ATOM 0 H GLN A 3 13.696 -8.402 20.281 1.00 52.12 H new ATOM 0 HA GLN A 3 16.294 -9.638 19.742 1.00 53.03 H new ATOM 0 HB2 GLN A 3 13.698 -10.301 18.311 1.00 63.21 H new ATOM 0 HB3 GLN A 3 15.261 -10.516 17.547 1.00 63.21 H new ATOM 0 HG2 GLN A 3 15.933 -12.166 19.150 1.00 4.33 H new ATOM 0 HG3 GLN A 3 14.603 -11.776 20.223 1.00 4.33 H new ATOM 0 HE21 GLN A 3 12.384 -11.736 18.666 1.00 62.21 H new ATOM 0 HE22 GLN A 3 12.130 -13.308 17.901 1.00 62.21 H new ATOM 57 N SER A 4 16.247 -8.259 17.390 1.00 2.10 N ATOM 58 CA SER A 4 16.500 -7.151 16.477 1.00 22.22 C ATOM 59 C SER A 4 15.199 -6.643 15.865 1.00 75.05 C ATOM 60 O SER A 4 14.116 -7.132 16.186 1.00 61.43 O ATOM 61 CB SER A 4 17.463 -7.584 15.370 1.00 33.51 C ATOM 62 OG SER A 4 18.106 -6.465 14.785 1.00 24.43 O ATOM 0 H SER A 4 16.688 -9.138 17.119 1.00 2.10 H new ATOM 0 HA SER A 4 16.954 -6.340 17.047 1.00 22.22 H new ATOM 0 HB2 SER A 4 18.210 -8.263 15.780 1.00 33.51 H new ATOM 0 HB3 SER A 4 16.917 -8.135 14.604 1.00 33.51 H new ATOM 0 HG SER A 4 18.717 -6.769 14.082 1.00 24.43 H new ATOM 67 N MET A 5 15.314 -5.657 14.979 1.00 33.51 N ATOM 68 CA MET A 5 14.146 -5.084 14.320 1.00 43.12 C ATOM 69 C MET A 5 14.466 -4.711 12.876 1.00 20.21 C ATOM 70 O MET A 5 15.276 -3.821 12.619 1.00 1.25 O ATOM 71 CB MET A 5 13.660 -3.849 15.082 1.00 10.02 C ATOM 72 CG MET A 5 12.237 -3.441 14.732 1.00 23.24 C ATOM 73 SD MET A 5 11.821 -1.792 15.331 1.00 1.13 S ATOM 74 CE MET A 5 10.102 -2.019 15.781 1.00 62.40 C ATOM 0 H MET A 5 16.203 -5.240 14.702 1.00 33.51 H new ATOM 0 HA MET A 5 13.356 -5.835 14.316 1.00 43.12 H new ATOM 0 HB2 MET A 5 13.720 -4.045 16.152 1.00 10.02 H new ATOM 0 HB3 MET A 5 14.330 -3.015 14.873 1.00 10.02 H new ATOM 0 HG2 MET A 5 12.109 -3.473 13.650 1.00 23.24 H new ATOM 0 HG3 MET A 5 11.541 -4.164 15.157 1.00 23.24 H new ATOM 0 HE1 MET A 5 9.701 -1.083 16.170 1.00 62.40 H new ATOM 0 HE2 MET A 5 9.532 -2.320 14.902 1.00 62.40 H new ATOM 0 HE3 MET A 5 10.025 -2.792 16.545 1.00 62.40 H new ATOM 82 N ASN A 6 13.825 -5.399 11.936 1.00 2.22 N ATOM 83 CA ASN A 6 14.043 -5.140 10.518 1.00 51.43 C ATOM 84 C ASN A 6 13.072 -5.949 9.662 1.00 31.44 C ATOM 85 O ASN A 6 12.461 -6.905 10.136 1.00 13.23 O ATOM 86 CB ASN A 6 15.484 -5.477 10.131 1.00 20.44 C ATOM 87 CG ASN A 6 15.878 -6.884 10.541 1.00 0.41 C ATOM 88 OD1 ASN A 6 16.494 -7.088 11.587 1.00 4.21 O ATOM 89 ND2 ASN A 6 15.525 -7.861 9.715 1.00 15.41 N ATOM 0 H ASN A 6 13.151 -6.139 12.131 1.00 2.22 H new ATOM 0 HA ASN A 6 13.864 -4.080 10.337 1.00 51.43 H new ATOM 0 HB2 ASN A 6 15.603 -5.369 9.053 1.00 20.44 H new ATOM 0 HB3 ASN A 6 16.160 -4.762 10.600 1.00 20.44 H new ATOM 0 HD21 ASN A 6 15.764 -8.828 9.937 1.00 15.41 H new ATOM 0 HD22 ASN A 6 15.015 -7.645 8.858 1.00 15.41 H new ATOM 95 N ASN A 7 12.938 -5.559 8.399 1.00 2.45 N ATOM 96 CA ASN A 7 12.042 -6.247 7.476 1.00 24.35 C ATOM 97 C ASN A 7 12.406 -5.933 6.029 1.00 44.31 C ATOM 98 O ASN A 7 12.593 -4.772 5.662 1.00 20.23 O ATOM 99 CB ASN A 7 10.590 -5.847 7.749 1.00 45.13 C ATOM 100 CG ASN A 7 10.472 -4.436 8.294 1.00 75.35 C ATOM 101 OD1 ASN A 7 10.639 -4.292 9.603 1.00 43.01 O flip ATOM 102 ND2 ASN A 7 10.232 -3.489 7.546 1.00 22.41 N flip ATOM 0 H ASN A 7 13.439 -4.770 7.991 1.00 2.45 H new ATOM 0 HA ASN A 7 12.151 -7.320 7.634 1.00 24.35 H new ATOM 0 HB2 ASN A 7 10.014 -5.927 6.827 1.00 45.13 H new ATOM 0 HB3 ASN A 7 10.151 -6.546 8.460 1.00 45.13 H new ATOM 0 HD21 ASN A 7 10.111 -3.647 6.546 1.00 22.41 H new ATOM 0 HD22 ASN A 7 10.154 -2.546 7.926 1.00 22.41 H new ATOM 108 N PHE A 8 12.503 -6.974 5.210 1.00 31.32 N ATOM 109 CA PHE A 8 12.845 -6.810 3.802 1.00 14.02 C ATOM 110 C PHE A 8 11.843 -5.897 3.102 1.00 51.00 C ATOM 111 O PHE A 8 10.944 -5.344 3.736 1.00 21.35 O ATOM 112 CB PHE A 8 12.886 -8.171 3.103 1.00 35.44 C ATOM 113 CG PHE A 8 11.706 -9.045 3.421 1.00 11.34 C ATOM 114 CD1 PHE A 8 10.428 -8.672 3.038 1.00 40.31 C ATOM 115 CD2 PHE A 8 11.875 -10.238 4.104 1.00 62.23 C ATOM 116 CE1 PHE A 8 9.341 -9.473 3.331 1.00 1.52 C ATOM 117 CE2 PHE A 8 10.791 -11.044 4.399 1.00 63.03 C ATOM 118 CZ PHE A 8 9.522 -10.662 4.011 1.00 44.52 C ATOM 0 H PHE A 8 12.350 -7.941 5.497 1.00 31.32 H new ATOM 0 HA PHE A 8 13.831 -6.350 3.745 1.00 14.02 H new ATOM 0 HB2 PHE A 8 12.933 -8.015 2.025 1.00 35.44 H new ATOM 0 HB3 PHE A 8 13.800 -8.690 3.390 1.00 35.44 H new ATOM 0 HD1 PHE A 8 10.280 -7.745 2.504 1.00 40.31 H new ATOM 0 HD2 PHE A 8 12.865 -10.542 4.410 1.00 62.23 H new ATOM 0 HE1 PHE A 8 8.350 -9.170 3.028 1.00 1.52 H new ATOM 0 HE2 PHE A 8 10.937 -11.972 4.932 1.00 63.03 H new ATOM 0 HZ PHE A 8 8.674 -11.291 4.238 1.00 44.52 H new ATOM 127 N GLN A 9 12.005 -5.744 1.792 1.00 31.30 N ATOM 128 CA GLN A 9 11.116 -4.896 1.006 1.00 52.10 C ATOM 129 C GLN A 9 9.729 -5.521 0.892 1.00 51.21 C ATOM 130 O GLN A 9 8.740 -4.952 1.354 1.00 64.41 O ATOM 131 CB GLN A 9 11.699 -4.663 -0.389 1.00 22.12 C ATOM 132 CG GLN A 9 13.199 -4.415 -0.386 1.00 42.03 C ATOM 133 CD GLN A 9 13.596 -3.238 -1.256 1.00 71.34 C ATOM 134 OE1 GLN A 9 12.869 -2.856 -2.173 1.00 1.41 O ATOM 135 NE2 GLN A 9 14.757 -2.659 -0.973 1.00 44.24 N ATOM 0 H GLN A 9 12.743 -6.196 1.252 1.00 31.30 H new ATOM 0 HA GLN A 9 11.023 -3.938 1.517 1.00 52.10 H new ATOM 0 HB2 GLN A 9 11.483 -5.530 -1.014 1.00 22.12 H new ATOM 0 HB3 GLN A 9 11.198 -3.809 -0.845 1.00 22.12 H new ATOM 0 HG2 GLN A 9 13.532 -4.235 0.636 1.00 42.03 H new ATOM 0 HG3 GLN A 9 13.713 -5.311 -0.736 1.00 42.03 H new ATOM 0 HE21 GLN A 9 15.327 -3.009 -0.203 1.00 44.24 H new ATOM 0 HE22 GLN A 9 15.078 -1.864 -1.525 1.00 44.24 H new ATOM 142 N GLY A 10 9.663 -6.695 0.273 1.00 73.52 N ATOM 143 CA GLY A 10 8.393 -7.378 0.108 1.00 5.04 C ATOM 144 C GLY A 10 8.513 -8.632 -0.735 1.00 4.10 C ATOM 145 O GLY A 10 8.131 -8.641 -1.906 1.00 11.11 O ATOM 0 H GLY A 10 10.467 -7.186 -0.118 1.00 73.52 H new ATOM 0 HA2 GLY A 10 7.995 -7.640 1.088 1.00 5.04 H new ATOM 0 HA3 GLY A 10 7.677 -6.700 -0.356 1.00 5.04 H new ATOM 149 N LEU A 11 9.047 -9.694 -0.142 1.00 4.32 N ATOM 150 CA LEU A 11 9.219 -10.958 -0.847 1.00 32.51 C ATOM 151 C LEU A 11 8.277 -12.023 -0.292 1.00 71.32 C ATOM 152 O LEU A 11 7.538 -12.663 -1.041 1.00 4.03 O ATOM 153 CB LEU A 11 10.668 -11.435 -0.735 1.00 35.52 C ATOM 154 CG LEU A 11 11.382 -11.109 0.577 1.00 63.13 C ATOM 155 CD1 LEU A 11 12.173 -12.312 1.068 1.00 44.14 C ATOM 156 CD2 LEU A 11 12.295 -9.904 0.403 1.00 54.43 C ATOM 0 H LEU A 11 9.368 -9.704 0.826 1.00 4.32 H new ATOM 0 HA LEU A 11 8.977 -10.796 -1.897 1.00 32.51 H new ATOM 0 HB2 LEU A 11 10.686 -12.516 -0.876 1.00 35.52 H new ATOM 0 HB3 LEU A 11 11.238 -10.997 -1.554 1.00 35.52 H new ATOM 0 HG LEU A 11 10.629 -10.864 1.326 1.00 63.13 H new ATOM 0 HD11 LEU A 11 12.674 -12.061 2.003 1.00 44.14 H new ATOM 0 HD12 LEU A 11 11.496 -13.150 1.233 1.00 44.14 H new ATOM 0 HD13 LEU A 11 12.917 -12.588 0.320 1.00 44.14 H new ATOM 0 HD21 LEU A 11 12.795 -9.687 1.347 1.00 54.43 H new ATOM 0 HD22 LEU A 11 13.041 -10.120 -0.361 1.00 54.43 H new ATOM 0 HD23 LEU A 11 11.704 -9.040 0.098 1.00 54.43 H new ATOM 167 N ARG A 12 8.309 -12.205 1.024 1.00 73.20 N ATOM 168 CA ARG A 12 7.457 -13.191 1.679 1.00 31.44 C ATOM 169 C ARG A 12 6.215 -12.530 2.269 1.00 21.43 C ATOM 170 O ARG A 12 5.470 -13.152 3.028 1.00 45.42 O ATOM 171 CB ARG A 12 8.234 -13.917 2.780 1.00 44.33 C ATOM 172 CG ARG A 12 9.341 -14.816 2.253 1.00 33.03 C ATOM 173 CD ARG A 12 10.299 -15.227 3.359 1.00 1.02 C ATOM 174 NE ARG A 12 11.476 -15.916 2.836 1.00 33.25 N ATOM 175 CZ ARG A 12 12.501 -16.295 3.591 1.00 4.11 C ATOM 176 NH1 ARG A 12 12.495 -16.052 4.895 1.00 40.33 N ATOM 177 NH2 ARG A 12 13.536 -16.918 3.041 1.00 24.15 N ATOM 0 H ARG A 12 8.915 -11.683 1.657 1.00 73.20 H new ATOM 0 HA ARG A 12 7.140 -13.916 0.929 1.00 31.44 H new ATOM 0 HB2 ARG A 12 8.667 -13.179 3.454 1.00 44.33 H new ATOM 0 HB3 ARG A 12 7.539 -14.517 3.368 1.00 44.33 H new ATOM 0 HG2 ARG A 12 8.904 -15.706 1.800 1.00 33.03 H new ATOM 0 HG3 ARG A 12 9.891 -14.296 1.469 1.00 33.03 H new ATOM 0 HD2 ARG A 12 10.613 -14.343 3.913 1.00 1.02 H new ATOM 0 HD3 ARG A 12 9.781 -15.878 4.064 1.00 1.02 H new ATOM 0 HE ARG A 12 11.513 -16.117 1.837 1.00 33.25 H new ATOM 0 HH11 ARG A 12 11.702 -15.573 5.321 1.00 40.33 H new ATOM 0 HH12 ARG A 12 13.284 -16.344 5.472 1.00 40.33 H new ATOM 0 HH21 ARG A 12 13.544 -17.106 2.038 1.00 24.15 H new ATOM 0 HH22 ARG A 12 14.323 -17.209 3.621 1.00 24.15 H new ATOM 188 N SER A 13 5.999 -11.267 1.917 1.00 34.31 N ATOM 189 CA SER A 13 4.850 -10.521 2.415 1.00 2.40 C ATOM 190 C SER A 13 3.574 -10.941 1.692 1.00 35.20 C ATOM 191 O SER A 13 2.982 -10.159 0.947 1.00 31.43 O ATOM 192 CB SER A 13 5.077 -9.018 2.240 1.00 42.32 C ATOM 193 OG SER A 13 5.627 -8.445 3.414 1.00 12.23 O ATOM 0 H SER A 13 6.605 -10.739 1.289 1.00 34.31 H new ATOM 0 HA SER A 13 4.736 -10.744 3.476 1.00 2.40 H new ATOM 0 HB2 SER A 13 5.747 -8.844 1.398 1.00 42.32 H new ATOM 0 HB3 SER A 13 4.132 -8.530 2.001 1.00 42.32 H new ATOM 0 HG SER A 13 5.764 -7.485 3.276 1.00 12.23 H new ATOM 198 N PHE A 14 3.155 -12.182 1.918 1.00 14.43 N ATOM 199 CA PHE A 14 1.950 -12.708 1.288 1.00 14.53 C ATOM 200 C PHE A 14 1.708 -14.158 1.701 1.00 43.23 C ATOM 201 O PHE A 14 2.651 -14.927 1.886 1.00 51.35 O ATOM 202 CB PHE A 14 2.061 -12.612 -0.235 1.00 34.40 C ATOM 203 CG PHE A 14 1.008 -13.397 -0.964 1.00 31.31 C ATOM 204 CD1 PHE A 14 1.049 -14.783 -0.986 1.00 4.11 C ATOM 205 CD2 PHE A 14 -0.023 -12.752 -1.626 1.00 44.41 C ATOM 206 CE1 PHE A 14 0.082 -15.508 -1.656 1.00 4.32 C ATOM 207 CE2 PHE A 14 -0.993 -13.471 -2.299 1.00 24.21 C ATOM 208 CZ PHE A 14 -0.941 -14.852 -2.312 1.00 42.31 C ATOM 0 H PHE A 14 3.632 -12.842 2.533 1.00 14.43 H new ATOM 0 HA PHE A 14 1.104 -12.107 1.622 1.00 14.53 H new ATOM 0 HB2 PHE A 14 1.992 -11.565 -0.531 1.00 34.40 H new ATOM 0 HB3 PHE A 14 3.045 -12.966 -0.543 1.00 34.40 H new ATOM 0 HD1 PHE A 14 1.846 -15.302 -0.474 1.00 4.11 H new ATOM 0 HD2 PHE A 14 -0.070 -11.673 -1.616 1.00 44.41 H new ATOM 0 HE1 PHE A 14 0.126 -16.587 -1.667 1.00 4.32 H new ATOM 0 HE2 PHE A 14 -1.790 -12.955 -2.814 1.00 24.21 H new ATOM 0 HZ PHE A 14 -1.699 -15.417 -2.834 1.00 42.31 H new ATOM 217 N GLY A 15 0.438 -14.523 1.845 1.00 5.45 N ATOM 218 CA GLY A 15 0.095 -15.876 2.236 1.00 74.21 C ATOM 219 C GLY A 15 -1.367 -16.197 1.997 1.00 2.30 C ATOM 220 O GLY A 15 -1.919 -17.112 2.610 1.00 64.20 O ATOM 0 H GLY A 15 -0.360 -13.905 1.698 1.00 5.45 H new ATOM 0 HA2 GLY A 15 0.714 -16.580 1.679 1.00 74.21 H new ATOM 0 HA3 GLY A 15 0.326 -16.015 3.292 1.00 74.21 H new ATOM 224 N CYS A 16 -1.999 -15.440 1.106 1.00 75.23 N ATOM 225 CA CYS A 16 -3.407 -15.645 0.788 1.00 61.10 C ATOM 226 C CYS A 16 -3.707 -15.228 -0.648 1.00 51.32 C ATOM 227 O CYS A 16 -3.522 -14.069 -1.021 1.00 22.42 O ATOM 228 CB CYS A 16 -4.290 -14.855 1.756 1.00 63.42 C ATOM 229 SG CYS A 16 -3.523 -13.327 2.383 1.00 44.33 S ATOM 0 H CYS A 16 -1.558 -14.678 0.591 1.00 75.23 H new ATOM 0 HA CYS A 16 -3.626 -16.708 0.892 1.00 61.10 H new ATOM 0 HB2 CYS A 16 -5.224 -14.601 1.254 1.00 63.42 H new ATOM 0 HB3 CYS A 16 -4.546 -15.494 2.601 1.00 63.42 H new ATOM 233 N ARG A 17 -4.172 -16.180 -1.451 1.00 30.15 N ATOM 234 CA ARG A 17 -4.497 -15.912 -2.846 1.00 71.02 C ATOM 235 C ARG A 17 -5.694 -14.973 -2.955 1.00 41.52 C ATOM 236 O ARG A 17 -5.660 -13.989 -3.694 1.00 52.43 O ATOM 237 CB ARG A 17 -4.792 -17.220 -3.584 1.00 22.35 C ATOM 238 CG ARG A 17 -4.278 -17.243 -5.013 1.00 3.00 C ATOM 239 CD ARG A 17 -5.007 -16.232 -5.884 1.00 42.51 C ATOM 240 NE ARG A 17 -4.844 -16.516 -7.307 1.00 32.10 N ATOM 241 CZ ARG A 17 -3.717 -16.298 -7.977 1.00 34.13 C ATOM 242 NH1 ARG A 17 -2.660 -15.796 -7.354 1.00 70.11 N ATOM 243 NH2 ARG A 17 -3.647 -16.584 -9.270 1.00 71.31 N ATOM 0 H ARG A 17 -4.332 -17.144 -1.159 1.00 30.15 H new ATOM 0 HA ARG A 17 -3.635 -15.429 -3.307 1.00 71.02 H new ATOM 0 HB2 ARG A 17 -4.344 -18.047 -3.033 1.00 22.35 H new ATOM 0 HB3 ARG A 17 -5.869 -17.388 -3.592 1.00 22.35 H new ATOM 0 HG2 ARG A 17 -3.210 -17.027 -5.020 1.00 3.00 H new ATOM 0 HG3 ARG A 17 -4.404 -18.242 -5.430 1.00 3.00 H new ATOM 0 HD2 ARG A 17 -6.068 -16.236 -5.633 1.00 42.51 H new ATOM 0 HD3 ARG A 17 -4.632 -15.231 -5.669 1.00 42.51 H new ATOM 0 HE ARG A 17 -5.639 -16.903 -7.815 1.00 32.10 H new ATOM 0 HH11 ARG A 17 -2.711 -15.577 -6.359 1.00 70.11 H new ATOM 0 HH12 ARG A 17 -1.796 -15.629 -7.869 1.00 70.11 H new ATOM 0 HH21 ARG A 17 -4.459 -16.972 -9.751 1.00 71.31 H new ATOM 0 HH22 ARG A 17 -2.782 -16.416 -9.783 1.00 71.31 H new ATOM 254 N PHE A 18 -6.753 -15.284 -2.214 1.00 45.41 N ATOM 255 CA PHE A 18 -7.962 -14.469 -2.227 1.00 40.15 C ATOM 256 C PHE A 18 -8.618 -14.446 -0.851 1.00 13.15 C ATOM 257 O PHE A 18 -8.521 -15.407 -0.089 1.00 34.00 O ATOM 258 CB PHE A 18 -8.950 -15.002 -3.267 1.00 53.11 C ATOM 259 CG PHE A 18 -8.713 -14.465 -4.651 1.00 23.54 C ATOM 260 CD1 PHE A 18 -8.645 -13.100 -4.876 1.00 42.42 C ATOM 261 CD2 PHE A 18 -8.556 -15.326 -5.724 1.00 14.02 C ATOM 262 CE1 PHE A 18 -8.427 -12.602 -6.147 1.00 31.52 C ATOM 263 CE2 PHE A 18 -8.337 -14.835 -6.997 1.00 41.12 C ATOM 264 CZ PHE A 18 -8.273 -13.471 -7.210 1.00 34.15 C ATOM 0 H PHE A 18 -6.798 -16.095 -1.597 1.00 45.41 H new ATOM 0 HA PHE A 18 -7.680 -13.450 -2.492 1.00 40.15 H new ATOM 0 HB2 PHE A 18 -8.887 -16.090 -3.292 1.00 53.11 H new ATOM 0 HB3 PHE A 18 -9.964 -14.749 -2.956 1.00 53.11 H new ATOM 0 HD1 PHE A 18 -8.764 -12.416 -4.048 1.00 42.42 H new ATOM 0 HD2 PHE A 18 -8.605 -16.393 -5.564 1.00 14.02 H new ATOM 0 HE1 PHE A 18 -8.377 -11.535 -6.309 1.00 31.52 H new ATOM 0 HE2 PHE A 18 -8.216 -15.517 -7.825 1.00 41.12 H new ATOM 0 HZ PHE A 18 -8.103 -13.086 -8.204 1.00 34.15 H new ATOM 273 N GLY A 19 -9.288 -13.340 -0.538 1.00 71.43 N ATOM 274 CA GLY A 19 -9.950 -13.212 0.747 1.00 73.35 C ATOM 275 C GLY A 19 -9.319 -12.146 1.621 1.00 61.55 C ATOM 276 O GLY A 19 -9.650 -10.966 1.512 1.00 61.13 O ATOM 0 H GLY A 19 -9.384 -12.531 -1.152 1.00 71.43 H new ATOM 0 HA2 GLY A 19 -11.001 -12.972 0.588 1.00 73.35 H new ATOM 0 HA3 GLY A 19 -9.917 -14.170 1.266 1.00 73.35 H new ATOM 280 N THR A 20 -8.406 -12.564 2.493 1.00 42.23 N ATOM 281 CA THR A 20 -7.728 -11.638 3.391 1.00 11.33 C ATOM 282 C THR A 20 -6.788 -10.715 2.624 1.00 33.50 C ATOM 283 O THR A 20 -6.569 -9.569 3.016 1.00 2.04 O ATOM 284 CB THR A 20 -6.925 -12.388 4.471 1.00 0.41 C ATOM 285 OG1 THR A 20 -6.333 -13.565 3.911 1.00 70.11 O ATOM 286 CG2 THR A 20 -7.818 -12.771 5.641 1.00 52.30 C ATOM 0 H THR A 20 -8.120 -13.538 2.596 1.00 42.23 H new ATOM 0 HA THR A 20 -8.503 -11.042 3.873 1.00 11.33 H new ATOM 0 HB THR A 20 -6.140 -11.725 4.836 1.00 0.41 H new ATOM 0 HG1 THR A 20 -5.477 -13.334 3.493 1.00 70.11 H new ATOM 0 HG21 THR A 20 -7.229 -13.299 6.391 1.00 52.30 H new ATOM 0 HG22 THR A 20 -8.245 -11.871 6.083 1.00 52.30 H new ATOM 0 HG23 THR A 20 -8.621 -13.418 5.289 1.00 52.30 H new ATOM 294 N CYS A 21 -6.234 -11.222 1.527 1.00 42.32 N ATOM 295 CA CYS A 21 -5.317 -10.444 0.703 1.00 52.30 C ATOM 296 C CYS A 21 -5.231 -11.020 -0.707 1.00 62.03 C ATOM 297 O CYS A 21 -5.426 -12.218 -0.914 1.00 31.32 O ATOM 298 CB CYS A 21 -3.926 -10.414 1.341 1.00 71.04 C ATOM 299 SG CYS A 21 -2.999 -11.973 1.174 1.00 41.14 S ATOM 0 H CYS A 21 -6.405 -12.169 1.188 1.00 42.32 H new ATOM 0 HA CYS A 21 -5.701 -9.426 0.637 1.00 52.30 H new ATOM 0 HB2 CYS A 21 -3.347 -9.609 0.888 1.00 71.04 H new ATOM 0 HB3 CYS A 21 -4.028 -10.176 2.400 1.00 71.04 H new ATOM 303 N THR A 22 -4.935 -10.159 -1.676 1.00 10.04 N ATOM 304 CA THR A 22 -4.824 -10.580 -3.066 1.00 25.43 C ATOM 305 C THR A 22 -4.384 -9.425 -3.958 1.00 10.23 C ATOM 306 O THR A 22 -4.268 -8.286 -3.503 1.00 53.40 O ATOM 307 CB THR A 22 -6.158 -11.141 -3.592 1.00 53.20 C ATOM 308 OG1 THR A 22 -5.979 -11.680 -4.906 1.00 51.23 O ATOM 309 CG2 THR A 22 -7.226 -10.057 -3.623 1.00 64.44 C ATOM 0 H THR A 22 -4.768 -9.165 -1.522 1.00 10.04 H new ATOM 0 HA THR A 22 -4.070 -11.367 -3.098 1.00 25.43 H new ATOM 0 HB THR A 22 -6.485 -11.932 -2.918 1.00 53.20 H new ATOM 0 HG1 THR A 22 -6.649 -12.377 -5.068 1.00 51.23 H new ATOM 0 HG21 THR A 22 -8.160 -10.477 -3.998 1.00 64.44 H new ATOM 0 HG22 THR A 22 -7.381 -9.670 -2.616 1.00 64.44 H new ATOM 0 HG23 THR A 22 -6.904 -9.247 -4.277 1.00 64.44 H new ATOM 317 N VAL A 23 -4.140 -9.724 -5.229 1.00 73.13 N ATOM 318 CA VAL A 23 -3.715 -8.709 -6.185 1.00 70.04 C ATOM 319 C VAL A 23 -4.649 -7.505 -6.161 1.00 0.34 C ATOM 320 O VAL A 23 -4.234 -6.380 -6.439 1.00 25.20 O ATOM 321 CB VAL A 23 -3.661 -9.275 -7.617 1.00 51.50 C ATOM 322 CG1 VAL A 23 -2.859 -10.566 -7.652 1.00 52.14 C ATOM 323 CG2 VAL A 23 -5.067 -9.496 -8.155 1.00 31.14 C ATOM 0 H VAL A 23 -4.229 -10.661 -5.621 1.00 73.13 H new ATOM 0 HA VAL A 23 -2.715 -8.394 -5.888 1.00 70.04 H new ATOM 0 HB VAL A 23 -3.161 -8.548 -8.257 1.00 51.50 H new ATOM 0 HG11 VAL A 23 -2.832 -10.950 -8.672 1.00 52.14 H new ATOM 0 HG12 VAL A 23 -1.842 -10.372 -7.311 1.00 52.14 H new ATOM 0 HG13 VAL A 23 -3.327 -11.303 -6.999 1.00 52.14 H new ATOM 0 HG21 VAL A 23 -5.010 -9.896 -9.167 1.00 31.14 H new ATOM 0 HG22 VAL A 23 -5.595 -10.203 -7.515 1.00 31.14 H new ATOM 0 HG23 VAL A 23 -5.604 -8.548 -8.169 1.00 31.14 H new ATOM 333 N GLN A 24 -5.911 -7.749 -5.825 1.00 54.43 N ATOM 334 CA GLN A 24 -6.905 -6.684 -5.764 1.00 42.51 C ATOM 335 C GLN A 24 -6.575 -5.695 -4.651 1.00 12.31 C ATOM 336 O GLN A 24 -6.155 -4.567 -4.912 1.00 22.41 O ATOM 337 CB GLN A 24 -8.300 -7.271 -5.544 1.00 55.43 C ATOM 338 CG GLN A 24 -9.115 -7.397 -6.821 1.00 14.03 C ATOM 339 CD GLN A 24 -10.273 -8.365 -6.680 1.00 34.01 C ATOM 340 OE1 GLN A 24 -11.416 -8.036 -7.001 1.00 21.02 O ATOM 341 NE2 GLN A 24 -9.984 -9.569 -6.199 1.00 62.15 N ATOM 0 H GLN A 24 -6.270 -8.675 -5.591 1.00 54.43 H new ATOM 0 HA GLN A 24 -6.889 -6.152 -6.715 1.00 42.51 H new ATOM 0 HB2 GLN A 24 -8.203 -8.255 -5.086 1.00 55.43 H new ATOM 0 HB3 GLN A 24 -8.842 -6.643 -4.837 1.00 55.43 H new ATOM 0 HG2 GLN A 24 -9.498 -6.416 -7.101 1.00 14.03 H new ATOM 0 HG3 GLN A 24 -8.465 -7.729 -7.631 1.00 14.03 H new ATOM 0 HE21 GLN A 24 -9.023 -9.800 -5.946 1.00 62.15 H new ATOM 0 HE22 GLN A 24 -10.723 -10.263 -6.083 1.00 62.15 H new ATOM 348 N LYS A 25 -6.768 -6.124 -3.409 1.00 71.41 N ATOM 349 CA LYS A 25 -6.490 -5.277 -2.255 1.00 33.00 C ATOM 350 C LYS A 25 -5.019 -4.878 -2.214 1.00 33.43 C ATOM 351 O LYS A 25 -4.644 -3.922 -1.536 1.00 25.34 O ATOM 352 CB LYS A 25 -6.869 -6.003 -0.962 1.00 2.02 C ATOM 353 CG LYS A 25 -6.396 -7.445 -0.912 1.00 1.23 C ATOM 354 CD LYS A 25 -7.564 -8.417 -0.908 1.00 42.33 C ATOM 355 CE LYS A 25 -8.245 -8.463 0.451 1.00 35.52 C ATOM 356 NZ LYS A 25 -9.717 -8.260 0.342 1.00 63.10 N1+ ATOM 0 H LYS A 25 -7.116 -7.054 -3.175 1.00 71.41 H new ATOM 0 HA LYS A 25 -7.091 -4.372 -2.347 1.00 33.00 H new ATOM 0 HB2 LYS A 25 -6.448 -5.462 -0.115 1.00 2.02 H new ATOM 0 HB3 LYS A 25 -7.953 -5.981 -0.847 1.00 2.02 H new ATOM 0 HG2 LYS A 25 -5.756 -7.648 -1.770 1.00 1.23 H new ATOM 0 HG3 LYS A 25 -5.791 -7.599 -0.019 1.00 1.23 H new ATOM 0 HD2 LYS A 25 -8.287 -8.122 -1.669 1.00 42.33 H new ATOM 0 HD3 LYS A 25 -7.211 -9.413 -1.173 1.00 42.33 H new ATOM 0 HE2 LYS A 25 -8.045 -9.424 0.925 1.00 35.52 H new ATOM 0 HE3 LYS A 25 -7.819 -7.695 1.097 1.00 35.52 H new ATOM 0 HZ1 LYS A 25 -9.988 -7.399 0.858 1.00 63.10 H new ATOM 0 HZ2 LYS A 25 -9.981 -8.161 -0.659 1.00 63.10 H new ATOM 0 HZ3 LYS A 25 -10.212 -9.078 0.751 1.00 63.10 H new ATOM 366 N LEU A 26 -4.190 -5.617 -2.944 1.00 41.51 N ATOM 367 CA LEU A 26 -2.760 -5.338 -2.993 1.00 25.45 C ATOM 368 C LEU A 26 -2.454 -4.222 -3.986 1.00 74.04 C ATOM 369 O LEU A 26 -1.622 -3.355 -3.725 1.00 44.22 O ATOM 370 CB LEU A 26 -1.987 -6.602 -3.376 1.00 31.41 C ATOM 371 CG LEU A 26 -0.477 -6.438 -3.550 1.00 64.44 C ATOM 372 CD1 LEU A 26 0.203 -6.278 -2.199 1.00 40.41 C ATOM 373 CD2 LEU A 26 0.105 -7.626 -4.303 1.00 70.04 C ATOM 0 H LEU A 26 -4.484 -6.413 -3.509 1.00 41.51 H new ATOM 0 HA LEU A 26 -2.446 -5.012 -2.002 1.00 25.45 H new ATOM 0 HB2 LEU A 26 -2.164 -7.358 -2.611 1.00 31.41 H new ATOM 0 HB3 LEU A 26 -2.400 -6.988 -4.308 1.00 31.41 H new ATOM 0 HG LEU A 26 -0.295 -5.536 -4.135 1.00 64.44 H new ATOM 0 HD11 LEU A 26 1.277 -6.163 -2.344 1.00 40.41 H new ATOM 0 HD12 LEU A 26 -0.192 -5.396 -1.695 1.00 40.41 H new ATOM 0 HD13 LEU A 26 0.012 -7.161 -1.589 1.00 40.41 H new ATOM 0 HD21 LEU A 26 1.181 -7.492 -4.418 1.00 70.04 H new ATOM 0 HD22 LEU A 26 -0.089 -8.542 -3.744 1.00 70.04 H new ATOM 0 HD23 LEU A 26 -0.359 -7.696 -5.287 1.00 70.04 H new ATOM 384 N ALA A 27 -3.137 -4.249 -5.126 1.00 74.44 N ATOM 385 CA ALA A 27 -2.943 -3.238 -6.157 1.00 51.25 C ATOM 386 C ALA A 27 -3.384 -1.862 -5.668 1.00 61.41 C ATOM 387 O ALA A 27 -3.059 -0.841 -6.276 1.00 21.54 O ATOM 388 CB ALA A 27 -3.702 -3.618 -7.420 1.00 70.34 C ATOM 0 H ALA A 27 -3.830 -4.961 -5.358 1.00 74.44 H new ATOM 0 HA ALA A 27 -1.878 -3.190 -6.386 1.00 51.25 H new ATOM 0 HB1 ALA A 27 -3.548 -2.853 -8.181 1.00 70.34 H new ATOM 0 HB2 ALA A 27 -3.337 -4.576 -7.789 1.00 70.34 H new ATOM 0 HB3 ALA A 27 -4.766 -3.697 -7.195 1.00 70.34 H new ATOM 394 N HIS A 28 -4.127 -1.843 -4.565 1.00 53.44 N ATOM 395 CA HIS A 28 -4.613 -0.591 -3.994 1.00 33.20 C ATOM 396 C HIS A 28 -3.454 0.349 -3.681 1.00 5.12 C ATOM 397 O HIS A 28 -3.625 1.567 -3.638 1.00 14.44 O ATOM 398 CB HIS A 28 -5.421 -0.866 -2.725 1.00 25.42 C ATOM 399 CG HIS A 28 -6.895 -0.972 -2.964 1.00 50.12 C ATOM 400 ND1 HIS A 28 -7.826 -0.949 -1.947 1.00 74.42 N ATOM 401 CD2 HIS A 28 -7.599 -1.098 -4.113 1.00 61.53 C ATOM 402 CE1 HIS A 28 -9.038 -1.060 -2.460 1.00 31.45 C ATOM 403 NE2 HIS A 28 -8.928 -1.152 -3.773 1.00 53.33 N ATOM 0 H HIS A 28 -4.405 -2.678 -4.050 1.00 53.44 H new ATOM 0 HA HIS A 28 -5.258 -0.110 -4.729 1.00 33.20 H new ATOM 0 HB2 HIS A 28 -5.067 -1.793 -2.273 1.00 25.42 H new ATOM 0 HB3 HIS A 28 -5.234 -0.069 -2.006 1.00 25.42 H new ATOM 0 HD2 HIS A 28 -7.191 -1.147 -5.112 1.00 61.53 H new ATOM 0 HE1 HIS A 28 -9.962 -1.073 -1.901 1.00 31.45 H new ATOM 0 HE2 HIS A 28 -9.704 -1.248 -4.428 1.00 53.33 H new ATOM 410 N GLN A 29 -2.275 -0.225 -3.461 1.00 14.33 N ATOM 411 CA GLN A 29 -1.089 0.564 -3.150 1.00 31.43 C ATOM 412 C GLN A 29 -0.205 0.727 -4.381 1.00 55.02 C ATOM 413 O GLN A 29 0.632 1.628 -4.442 1.00 2.25 O ATOM 414 CB GLN A 29 -0.294 -0.096 -2.021 1.00 33.05 C ATOM 415 CG GLN A 29 0.135 -1.521 -2.332 1.00 23.34 C ATOM 416 CD GLN A 29 1.434 -1.902 -1.646 1.00 53.33 C ATOM 417 OE1 GLN A 29 2.516 -1.747 -2.213 1.00 30.44 O ATOM 418 NE2 GLN A 29 1.331 -2.403 -0.421 1.00 2.21 N ATOM 0 H GLN A 29 -2.116 -1.232 -3.492 1.00 14.33 H new ATOM 0 HA GLN A 29 -1.416 1.552 -2.827 1.00 31.43 H new ATOM 0 HB2 GLN A 29 0.592 0.504 -1.813 1.00 33.05 H new ATOM 0 HB3 GLN A 29 -0.899 -0.097 -1.114 1.00 33.05 H new ATOM 0 HG2 GLN A 29 -0.651 -2.209 -2.021 1.00 23.34 H new ATOM 0 HG3 GLN A 29 0.251 -1.635 -3.410 1.00 23.34 H new ATOM 0 HE21 GLN A 29 0.413 -2.513 0.009 1.00 2.21 H new ATOM 0 HE22 GLN A 29 2.170 -2.678 0.090 1.00 2.21 H new ATOM 425 N ILE A 30 -0.396 -0.151 -5.361 1.00 41.13 N ATOM 426 CA ILE A 30 0.384 -0.102 -6.591 1.00 53.04 C ATOM 427 C ILE A 30 0.295 1.272 -7.245 1.00 74.03 C ATOM 428 O ILE A 30 1.257 1.750 -7.846 1.00 24.44 O ATOM 429 CB ILE A 30 -0.087 -1.168 -7.598 1.00 34.23 C ATOM 430 CG1 ILE A 30 0.652 -2.487 -7.361 1.00 22.22 C ATOM 431 CG2 ILE A 30 0.128 -0.684 -9.023 1.00 42.15 C ATOM 432 CD1 ILE A 30 0.779 -2.854 -5.899 1.00 22.01 C ATOM 0 H ILE A 30 -1.083 -0.904 -5.327 1.00 41.13 H new ATOM 0 HA ILE A 30 1.419 -0.304 -6.316 1.00 53.04 H new ATOM 0 HB ILE A 30 -1.153 -1.338 -7.450 1.00 34.23 H new ATOM 0 HG12 ILE A 30 0.128 -3.287 -7.884 1.00 22.22 H new ATOM 0 HG13 ILE A 30 1.648 -2.420 -7.798 1.00 22.22 H new ATOM 0 HG21 ILE A 30 -0.210 -1.449 -9.722 1.00 42.15 H new ATOM 0 HG22 ILE A 30 -0.440 0.232 -9.186 1.00 42.15 H new ATOM 0 HG23 ILE A 30 1.188 -0.488 -9.185 1.00 42.15 H new ATOM 0 HD11 ILE A 30 1.313 -3.800 -5.806 1.00 22.01 H new ATOM 0 HD12 ILE A 30 1.330 -2.073 -5.374 1.00 22.01 H new ATOM 0 HD13 ILE A 30 -0.214 -2.954 -5.461 1.00 22.01 H new ATOM 443 N TYR A 31 -0.867 1.905 -7.123 1.00 15.11 N ATOM 444 CA TYR A 31 -1.083 3.226 -7.703 1.00 33.21 C ATOM 445 C TYR A 31 -1.076 4.302 -6.623 1.00 22.22 C ATOM 446 O TYR A 31 -1.531 5.423 -6.847 1.00 42.51 O ATOM 447 CB TYR A 31 -2.409 3.260 -8.465 1.00 63.22 C ATOM 448 CG TYR A 31 -3.594 2.816 -7.639 1.00 31.45 C ATOM 449 CD1 TYR A 31 -4.204 3.684 -6.742 1.00 13.24 C ATOM 450 CD2 TYR A 31 -4.103 1.528 -7.754 1.00 15.45 C ATOM 451 CE1 TYR A 31 -5.287 3.282 -5.983 1.00 13.50 C ATOM 452 CE2 TYR A 31 -5.188 1.119 -7.001 1.00 64.43 C ATOM 453 CZ TYR A 31 -5.776 1.999 -6.117 1.00 65.44 C ATOM 454 OH TYR A 31 -6.854 1.594 -5.365 1.00 10.23 O ATOM 0 H TYR A 31 -1.674 1.525 -6.628 1.00 15.11 H new ATOM 0 HA TYR A 31 -0.267 3.429 -8.397 1.00 33.21 H new ATOM 0 HB2 TYR A 31 -2.586 4.274 -8.823 1.00 63.22 H new ATOM 0 HB3 TYR A 31 -2.330 2.620 -9.344 1.00 63.22 H new ATOM 0 HD1 TYR A 31 -3.826 4.690 -6.636 1.00 13.24 H new ATOM 0 HD2 TYR A 31 -3.643 0.835 -8.443 1.00 15.45 H new ATOM 0 HE1 TYR A 31 -5.748 3.969 -5.289 1.00 13.50 H new ATOM 0 HE2 TYR A 31 -5.573 0.115 -7.105 1.00 64.43 H new ATOM 0 HH TYR A 31 -7.524 1.182 -5.949 1.00 10.23 H new ATOM 463 N GLN A 32 -0.557 3.952 -5.450 1.00 71.23 N ATOM 464 CA GLN A 32 -0.490 4.888 -4.335 1.00 62.02 C ATOM 465 C GLN A 32 0.885 5.544 -4.255 1.00 32.02 C ATOM 466 O GLN A 32 1.014 6.687 -3.818 1.00 70.11 O ATOM 467 CB GLN A 32 -0.802 4.171 -3.020 1.00 54.10 C ATOM 468 CG GLN A 32 -2.290 3.985 -2.768 1.00 33.42 C ATOM 469 CD GLN A 32 -2.920 5.182 -2.082 1.00 74.21 C ATOM 470 OE1 GLN A 32 -2.579 5.511 -0.945 1.00 53.25 O ATOM 471 NE2 GLN A 32 -3.844 5.841 -2.772 1.00 34.13 N ATOM 0 H GLN A 32 -0.177 3.027 -5.248 1.00 71.23 H new ATOM 0 HA GLN A 32 -1.234 5.666 -4.503 1.00 62.02 H new ATOM 0 HB2 GLN A 32 -0.318 3.195 -3.024 1.00 54.10 H new ATOM 0 HB3 GLN A 32 -0.370 4.738 -2.195 1.00 54.10 H new ATOM 0 HG2 GLN A 32 -2.796 3.807 -3.717 1.00 33.42 H new ATOM 0 HG3 GLN A 32 -2.443 3.097 -2.154 1.00 33.42 H new ATOM 0 HE21 GLN A 32 -4.095 5.533 -3.711 1.00 34.13 H new ATOM 0 HE22 GLN A 32 -4.302 6.655 -2.363 1.00 34.13 H new ATOM 478 N PHE A 33 1.909 4.811 -4.680 1.00 44.34 N ATOM 479 CA PHE A 33 3.276 5.322 -4.656 1.00 33.21 C ATOM 480 C PHE A 33 3.626 5.998 -5.978 1.00 64.35 C ATOM 481 O PHE A 33 4.639 6.693 -6.085 1.00 13.15 O ATOM 482 CB PHE A 33 4.261 4.186 -4.373 1.00 51.00 C ATOM 483 CG PHE A 33 4.437 3.243 -5.528 1.00 33.12 C ATOM 484 CD1 PHE A 33 5.348 3.520 -6.535 1.00 1.02 C ATOM 485 CD2 PHE A 33 3.690 2.078 -5.608 1.00 71.42 C ATOM 486 CE1 PHE A 33 5.510 2.654 -7.599 1.00 22.30 C ATOM 487 CE2 PHE A 33 3.849 1.207 -6.670 1.00 21.13 C ATOM 488 CZ PHE A 33 4.761 1.495 -7.666 1.00 3.41 C ATOM 0 H PHE A 33 1.819 3.863 -5.045 1.00 44.34 H new ATOM 0 HA PHE A 33 3.348 6.063 -3.860 1.00 33.21 H new ATOM 0 HB2 PHE A 33 5.230 4.612 -4.112 1.00 51.00 H new ATOM 0 HB3 PHE A 33 3.916 3.624 -3.505 1.00 51.00 H new ATOM 0 HD1 PHE A 33 5.938 4.423 -6.487 1.00 1.02 H new ATOM 0 HD2 PHE A 33 2.975 1.848 -4.832 1.00 71.42 H new ATOM 0 HE1 PHE A 33 6.222 2.883 -8.378 1.00 22.30 H new ATOM 0 HE2 PHE A 33 3.261 0.303 -6.720 1.00 21.13 H new ATOM 0 HZ PHE A 33 4.889 0.816 -8.496 1.00 3.41 H new ATOM 497 N THR A 34 2.786 5.788 -6.986 1.00 12.52 N ATOM 498 CA THR A 34 3.006 6.375 -8.301 1.00 43.33 C ATOM 499 C THR A 34 1.808 7.210 -8.740 1.00 34.41 C ATOM 500 O THR A 34 1.966 8.309 -9.270 1.00 1.22 O ATOM 501 CB THR A 34 3.279 5.291 -9.361 1.00 43.32 C ATOM 502 OG1 THR A 34 3.203 5.859 -10.673 1.00 61.40 O ATOM 503 CG2 THR A 34 2.280 4.151 -9.238 1.00 25.53 C ATOM 0 H THR A 34 1.945 5.214 -6.916 1.00 12.52 H new ATOM 0 HA THR A 34 3.881 7.019 -8.217 1.00 43.33 H new ATOM 0 HB THR A 34 4.281 4.895 -9.195 1.00 43.32 H new ATOM 0 HG1 THR A 34 3.379 5.164 -11.341 1.00 61.40 H new ATOM 0 HG21 THR A 34 2.492 3.398 -9.997 1.00 25.53 H new ATOM 0 HG22 THR A 34 2.360 3.702 -8.248 1.00 25.53 H new ATOM 0 HG23 THR A 34 1.270 4.535 -9.381 1.00 25.53 H new ATOM 511 N ASP A 35 0.611 6.679 -8.516 1.00 2.22 N ATOM 512 CA ASP A 35 -0.615 7.376 -8.887 1.00 35.30 C ATOM 513 C ASP A 35 -0.568 7.820 -10.345 1.00 53.15 C ATOM 514 O ASP A 35 -0.644 9.012 -10.646 1.00 33.24 O ATOM 515 CB ASP A 35 -0.833 8.587 -7.979 1.00 15.34 C ATOM 516 CG ASP A 35 -2.230 9.163 -8.108 1.00 74.23 C ATOM 517 OD1 ASP A 35 -3.180 8.377 -8.308 1.00 54.21 O ATOM 518 OD2 ASP A 35 -2.373 10.399 -8.009 1.00 3.22 O ATOM 0 H ASP A 35 0.464 5.769 -8.080 1.00 2.22 H new ATOM 0 HA ASP A 35 -1.448 6.684 -8.764 1.00 35.30 H new ATOM 0 HB2 ASP A 35 -0.657 8.297 -6.943 1.00 15.34 H new ATOM 0 HB3 ASP A 35 -0.101 9.357 -8.223 1.00 15.34 H new ATOM 522 N LYS A 36 -0.440 6.854 -11.249 1.00 41.25 N ATOM 523 CA LYS A 36 -0.382 7.144 -12.677 1.00 23.43 C ATOM 524 C LYS A 36 -1.680 7.786 -13.155 1.00 31.25 C ATOM 525 O LYS A 36 -1.730 8.989 -13.414 1.00 13.02 O ATOM 526 CB LYS A 36 -0.113 5.862 -13.468 1.00 74.10 C ATOM 527 CG LYS A 36 1.321 5.372 -13.364 1.00 12.11 C ATOM 528 CD LYS A 36 1.383 3.920 -12.919 1.00 53.35 C ATOM 529 CE LYS A 36 2.416 3.137 -13.715 1.00 44.21 C ATOM 530 NZ LYS A 36 3.719 3.053 -13.000 1.00 24.20 N1+ ATOM 0 H LYS A 36 -0.374 5.863 -11.018 1.00 41.25 H new ATOM 0 HA LYS A 36 0.434 7.846 -12.847 1.00 23.43 H new ATOM 0 HB2 LYS A 36 -0.782 5.079 -13.112 1.00 74.10 H new ATOM 0 HB3 LYS A 36 -0.354 6.035 -14.517 1.00 74.10 H new ATOM 0 HG2 LYS A 36 1.814 5.479 -14.330 1.00 12.11 H new ATOM 0 HG3 LYS A 36 1.869 5.994 -12.656 1.00 12.11 H new ATOM 0 HD2 LYS A 36 1.628 3.874 -11.858 1.00 53.35 H new ATOM 0 HD3 LYS A 36 0.403 3.459 -13.040 1.00 53.35 H new ATOM 0 HE2 LYS A 36 2.041 2.132 -13.906 1.00 44.21 H new ATOM 0 HE3 LYS A 36 2.564 3.612 -14.685 1.00 44.21 H new ATOM 0 HZ1 LYS A 36 4.396 2.512 -13.575 1.00 24.20 H new ATOM 0 HZ2 LYS A 36 4.089 4.011 -12.840 1.00 24.20 H new ATOM 0 HZ3 LYS A 36 3.583 2.577 -12.085 1.00 24.20 H new ATOM 540 N ASP A 37 -2.728 6.978 -13.268 1.00 73.41 N ATOM 541 CA ASP A 37 -4.028 7.468 -13.712 1.00 61.22 C ATOM 542 C ASP A 37 -4.467 8.670 -12.883 1.00 55.43 C ATOM 543 O ASP A 37 -3.860 8.989 -11.860 1.00 61.03 O ATOM 544 CB ASP A 37 -5.075 6.357 -13.617 1.00 52.10 C ATOM 545 CG ASP A 37 -5.258 5.619 -14.929 1.00 53.42 C ATOM 546 OD1 ASP A 37 -4.461 4.699 -15.208 1.00 1.42 O ATOM 547 OD2 ASP A 37 -6.197 5.964 -15.677 1.00 73.51 O ATOM 0 H ASP A 37 -2.703 5.980 -13.058 1.00 73.41 H new ATOM 0 HA ASP A 37 -3.935 7.781 -14.752 1.00 61.22 H new ATOM 0 HB2 ASP A 37 -4.779 5.648 -12.843 1.00 52.10 H new ATOM 0 HB3 ASP A 37 -6.029 6.786 -13.309 1.00 52.10 H new ATOM 551 N LYS A 38 -5.526 9.337 -13.331 1.00 61.43 N ATOM 552 CA LYS A 38 -6.048 10.505 -12.632 1.00 1.02 C ATOM 553 C LYS A 38 -6.868 10.089 -11.415 1.00 54.41 C ATOM 554 O LYS A 38 -7.275 8.934 -11.294 1.00 73.33 O ATOM 555 CB LYS A 38 -6.908 11.348 -13.577 1.00 23.13 C ATOM 556 CG LYS A 38 -8.207 10.674 -13.980 1.00 43.54 C ATOM 557 CD LYS A 38 -9.126 11.633 -14.720 1.00 71.43 C ATOM 558 CE LYS A 38 -10.033 10.896 -15.694 1.00 44.11 C ATOM 559 NZ LYS A 38 -11.298 10.453 -15.047 1.00 31.43 N1+ ATOM 0 H LYS A 38 -6.040 9.088 -14.176 1.00 61.43 H new ATOM 0 HA LYS A 38 -5.202 11.102 -12.291 1.00 1.02 H new ATOM 0 HB2 LYS A 38 -7.136 12.299 -13.096 1.00 23.13 H new ATOM 0 HB3 LYS A 38 -6.332 11.574 -14.474 1.00 23.13 H new ATOM 0 HG2 LYS A 38 -7.991 9.814 -14.614 1.00 43.54 H new ATOM 0 HG3 LYS A 38 -8.713 10.296 -13.092 1.00 43.54 H new ATOM 0 HD2 LYS A 38 -9.733 12.184 -14.002 1.00 71.43 H new ATOM 0 HD3 LYS A 38 -8.528 12.366 -15.261 1.00 71.43 H new ATOM 0 HE2 LYS A 38 -10.265 11.546 -16.537 1.00 44.11 H new ATOM 0 HE3 LYS A 38 -9.507 10.029 -16.095 1.00 44.11 H new ATOM 0 HZ1 LYS A 38 -11.888 9.955 -15.744 1.00 31.43 H new ATOM 0 HZ2 LYS A 38 -11.078 9.812 -14.258 1.00 31.43 H new ATOM 0 HZ3 LYS A 38 -11.812 11.282 -14.687 1.00 31.43 H new ATOM 569 N ASP A 39 -7.110 11.038 -10.518 1.00 65.02 N ATOM 570 CA ASP A 39 -7.885 10.770 -9.312 1.00 41.54 C ATOM 571 C ASP A 39 -9.158 11.611 -9.287 1.00 34.43 C ATOM 572 O ASP A 39 -9.464 12.261 -8.288 1.00 54.31 O ATOM 573 CB ASP A 39 -7.045 11.058 -8.066 1.00 63.05 C ATOM 574 CG ASP A 39 -7.724 10.598 -6.791 1.00 62.22 C ATOM 575 OD1 ASP A 39 -8.417 9.560 -6.829 1.00 61.42 O ATOM 576 OD2 ASP A 39 -7.562 11.276 -5.756 1.00 23.42 O ATOM 0 H ASP A 39 -6.781 12.000 -10.603 1.00 65.02 H new ATOM 0 HA ASP A 39 -8.166 9.717 -9.316 1.00 41.54 H new ATOM 0 HB2 ASP A 39 -6.079 10.561 -8.160 1.00 63.05 H new ATOM 0 HB3 ASP A 39 -6.848 12.128 -8.004 1.00 63.05 H new ATOM 580 N ASN A 40 -9.895 11.592 -10.393 1.00 62.50 N ATOM 581 CA ASN A 40 -11.135 12.353 -10.498 1.00 62.23 C ATOM 582 C ASN A 40 -12.340 11.476 -10.178 1.00 14.42 C ATOM 583 O ASN A 40 -13.445 11.719 -10.664 1.00 33.44 O ATOM 584 CB ASN A 40 -11.277 12.943 -11.902 1.00 50.55 C ATOM 585 CG ASN A 40 -10.198 13.962 -12.214 1.00 14.41 C ATOM 586 OD1 ASN A 40 -9.023 13.749 -11.914 1.00 2.43 O ATOM 587 ND2 ASN A 40 -10.594 15.075 -12.820 1.00 44.35 N ATOM 0 H ASN A 40 -9.655 11.058 -11.229 1.00 62.50 H new ATOM 0 HA ASN A 40 -11.097 13.165 -9.772 1.00 62.23 H new ATOM 0 HB2 ASN A 40 -11.236 12.139 -12.637 1.00 50.55 H new ATOM 0 HB3 ASN A 40 -12.256 13.413 -11.998 1.00 50.55 H new ATOM 0 HD21 ASN A 40 -9.913 15.797 -13.056 1.00 44.35 H new ATOM 0 HD22 ASN A 40 -11.579 15.208 -13.049 1.00 44.35 H new ATOM 593 N VAL A 41 -12.121 10.454 -9.355 1.00 64.13 N ATOM 594 CA VAL A 41 -13.190 9.542 -8.968 1.00 71.44 C ATOM 595 C VAL A 41 -13.237 9.360 -7.455 1.00 44.45 C ATOM 596 O VAL A 41 -12.203 9.361 -6.787 1.00 42.33 O ATOM 597 CB VAL A 41 -13.019 8.163 -9.633 1.00 63.14 C ATOM 598 CG1 VAL A 41 -11.649 7.583 -9.314 1.00 74.35 C ATOM 599 CG2 VAL A 41 -14.124 7.217 -9.190 1.00 61.22 C ATOM 0 H VAL A 41 -11.213 10.238 -8.944 1.00 64.13 H new ATOM 0 HA VAL A 41 -14.125 9.989 -9.307 1.00 71.44 H new ATOM 0 HB VAL A 41 -13.092 8.288 -10.713 1.00 63.14 H new ATOM 0 HG11 VAL A 41 -11.546 6.609 -9.792 1.00 74.35 H new ATOM 0 HG12 VAL A 41 -10.874 8.253 -9.686 1.00 74.35 H new ATOM 0 HG13 VAL A 41 -11.544 7.471 -8.235 1.00 74.35 H new ATOM 0 HG21 VAL A 41 -13.987 6.248 -9.670 1.00 61.22 H new ATOM 0 HG22 VAL A 41 -14.086 7.095 -8.108 1.00 61.22 H new ATOM 0 HG23 VAL A 41 -15.092 7.629 -9.475 1.00 61.22 H new ATOM 609 N ALA A 42 -14.444 9.207 -6.920 1.00 71.13 N ATOM 610 CA ALA A 42 -14.626 9.023 -5.487 1.00 35.35 C ATOM 611 C ALA A 42 -15.848 8.158 -5.195 1.00 21.30 C ATOM 612 O ALA A 42 -16.743 8.005 -6.026 1.00 72.31 O ATOM 613 CB ALA A 42 -14.755 10.371 -4.793 1.00 40.03 C ATOM 0 H ALA A 42 -15.310 9.207 -7.459 1.00 71.13 H new ATOM 0 HA ALA A 42 -13.747 8.509 -5.098 1.00 35.35 H new ATOM 0 HB1 ALA A 42 -14.891 10.218 -3.722 1.00 40.03 H new ATOM 0 HB2 ALA A 42 -13.852 10.956 -4.964 1.00 40.03 H new ATOM 0 HB3 ALA A 42 -15.615 10.906 -5.195 1.00 40.03 H new ATOM 619 N PRO A 43 -15.887 7.576 -3.987 1.00 0.41 N ATOM 620 CA PRO A 43 -16.995 6.716 -3.558 1.00 24.43 C ATOM 621 C PRO A 43 -18.283 7.499 -3.332 1.00 12.44 C ATOM 622 O PRO A 43 -19.380 6.948 -3.424 1.00 14.04 O ATOM 623 CB PRO A 43 -16.492 6.122 -2.240 1.00 13.15 C ATOM 624 CG PRO A 43 -15.504 7.112 -1.729 1.00 43.44 C ATOM 625 CD PRO A 43 -14.855 7.714 -2.945 1.00 41.33 C ATOM 0 HA PRO A 43 -17.246 5.969 -4.311 1.00 24.43 H new ATOM 0 HB2 PRO A 43 -17.309 5.978 -1.533 1.00 13.15 H new ATOM 0 HB3 PRO A 43 -16.030 5.147 -2.396 1.00 13.15 H new ATOM 0 HG2 PRO A 43 -15.994 7.878 -1.128 1.00 43.44 H new ATOM 0 HG3 PRO A 43 -14.764 6.631 -1.090 1.00 43.44 H new ATOM 0 HD2 PRO A 43 -14.586 8.758 -2.782 1.00 41.33 H new ATOM 0 HD3 PRO A 43 -13.939 7.187 -3.214 1.00 41.33 H new ATOM 630 N ARG A 44 -18.144 8.788 -3.037 1.00 61.13 N ATOM 631 CA ARG A 44 -19.297 9.646 -2.797 1.00 63.21 C ATOM 632 C ARG A 44 -19.939 10.074 -4.114 1.00 72.11 C ATOM 633 O ARG A 44 -21.162 10.180 -4.214 1.00 5.14 O ATOM 634 CB ARG A 44 -18.883 10.881 -1.994 1.00 62.05 C ATOM 635 CG ARG A 44 -19.026 10.707 -0.492 1.00 41.51 C ATOM 636 CD ARG A 44 -20.383 11.190 -0.002 1.00 72.21 C ATOM 637 NE ARG A 44 -20.384 12.622 0.284 1.00 73.01 N ATOM 638 CZ ARG A 44 -21.484 13.318 0.547 1.00 51.25 C ATOM 639 NH1 ARG A 44 -22.666 12.718 0.559 1.00 73.33 N ATOM 640 NH2 ARG A 44 -21.403 14.619 0.798 1.00 35.42 N ATOM 0 H ARG A 44 -17.243 9.260 -2.959 1.00 61.13 H new ATOM 0 HA ARG A 44 -20.029 9.077 -2.223 1.00 63.21 H new ATOM 0 HB2 ARG A 44 -17.846 11.124 -2.226 1.00 62.05 H new ATOM 0 HB3 ARG A 44 -19.488 11.730 -2.312 1.00 62.05 H new ATOM 0 HG2 ARG A 44 -18.897 9.656 -0.232 1.00 41.51 H new ATOM 0 HG3 ARG A 44 -18.236 11.260 0.016 1.00 41.51 H new ATOM 0 HD2 ARG A 44 -21.140 10.970 -0.755 1.00 72.21 H new ATOM 0 HD3 ARG A 44 -20.660 10.641 0.898 1.00 72.21 H new ATOM 0 HE ARG A 44 -19.491 13.115 0.282 1.00 73.01 H new ATOM 0 HH11 ARG A 44 -22.733 11.719 0.366 1.00 73.33 H new ATOM 0 HH12 ARG A 44 -23.509 13.256 0.761 1.00 73.33 H new ATOM 0 HH21 ARG A 44 -20.496 15.085 0.789 1.00 35.42 H new ATOM 0 HH22 ARG A 44 -22.248 15.153 1.000 1.00 35.42 H new ATOM 651 N SER A 45 -19.107 10.318 -5.121 1.00 23.12 N ATOM 652 CA SER A 45 -19.592 10.738 -6.429 1.00 53.42 C ATOM 653 C SER A 45 -20.527 9.689 -7.024 1.00 54.20 C ATOM 654 O SER A 45 -20.200 8.503 -7.072 1.00 4.11 O ATOM 655 CB SER A 45 -18.418 10.987 -7.377 1.00 41.33 C ATOM 656 OG SER A 45 -17.934 9.770 -7.920 1.00 42.25 O ATOM 0 H SER A 45 -18.093 10.232 -5.055 1.00 23.12 H new ATOM 0 HA SER A 45 -20.149 11.666 -6.301 1.00 53.42 H new ATOM 0 HB2 SER A 45 -18.732 11.649 -8.184 1.00 41.33 H new ATOM 0 HB3 SER A 45 -17.616 11.495 -6.842 1.00 41.33 H new ATOM 0 HG SER A 45 -17.556 9.219 -7.203 1.00 42.25 H new ATOM 661 N LYS A 46 -21.693 10.134 -7.478 1.00 55.41 N ATOM 662 CA LYS A 46 -22.678 9.237 -8.071 1.00 63.44 C ATOM 663 C LYS A 46 -23.545 9.975 -9.087 1.00 61.30 C ATOM 664 O LYS A 46 -24.080 11.046 -8.798 1.00 74.11 O ATOM 665 CB LYS A 46 -23.560 8.622 -6.983 1.00 13.31 C ATOM 666 CG LYS A 46 -24.335 7.401 -7.446 1.00 34.23 C ATOM 667 CD LYS A 46 -23.435 6.183 -7.567 1.00 71.13 C ATOM 668 CE LYS A 46 -23.198 5.527 -6.215 1.00 51.42 C ATOM 669 NZ LYS A 46 -21.957 4.704 -6.208 1.00 42.34 N1+ ATOM 0 H LYS A 46 -21.980 11.112 -7.447 1.00 55.41 H new ATOM 0 HA LYS A 46 -22.142 8.441 -8.588 1.00 63.44 H new ATOM 0 HB2 LYS A 46 -22.935 8.345 -6.134 1.00 13.31 H new ATOM 0 HB3 LYS A 46 -24.263 9.375 -6.628 1.00 13.31 H new ATOM 0 HG2 LYS A 46 -25.140 7.191 -6.742 1.00 34.23 H new ATOM 0 HG3 LYS A 46 -24.800 7.608 -8.410 1.00 34.23 H new ATOM 0 HD2 LYS A 46 -23.887 5.462 -8.248 1.00 71.13 H new ATOM 0 HD3 LYS A 46 -22.480 6.477 -8.002 1.00 71.13 H new ATOM 0 HE2 LYS A 46 -23.128 6.296 -5.446 1.00 51.42 H new ATOM 0 HE3 LYS A 46 -24.052 4.899 -5.961 1.00 51.42 H new ATOM 0 HZ1 LYS A 46 -21.831 4.274 -5.269 1.00 42.34 H new ATOM 0 HZ2 LYS A 46 -22.034 3.954 -6.925 1.00 42.34 H new ATOM 0 HZ3 LYS A 46 -21.139 5.308 -6.425 1.00 42.34 H new ATOM 679 N ILE A 47 -23.680 9.395 -10.275 1.00 32.24 N ATOM 680 CA ILE A 47 -24.485 9.997 -11.331 1.00 72.51 C ATOM 681 C ILE A 47 -25.767 9.206 -11.563 1.00 52.25 C ATOM 682 O ILE A 47 -25.877 8.049 -11.160 1.00 31.41 O ATOM 683 CB ILE A 47 -23.702 10.085 -12.654 1.00 73.40 C ATOM 684 CG1 ILE A 47 -22.230 10.402 -12.381 1.00 62.13 C ATOM 685 CG2 ILE A 47 -24.316 11.137 -13.565 1.00 11.33 C ATOM 686 CD1 ILE A 47 -21.379 10.445 -13.631 1.00 44.42 C ATOM 0 H ILE A 47 -23.243 8.510 -10.530 1.00 32.24 H new ATOM 0 HA ILE A 47 -24.738 11.004 -11.000 1.00 72.51 H new ATOM 0 HB ILE A 47 -23.759 9.120 -13.157 1.00 73.40 H new ATOM 0 HG12 ILE A 47 -22.162 11.363 -11.872 1.00 62.13 H new ATOM 0 HG13 ILE A 47 -21.825 9.652 -11.701 1.00 62.13 H new ATOM 0 HG21 ILE A 47 -23.751 11.187 -14.496 1.00 11.33 H new ATOM 0 HG22 ILE A 47 -25.351 10.871 -13.782 1.00 11.33 H new ATOM 0 HG23 ILE A 47 -24.287 12.108 -13.071 1.00 11.33 H new ATOM 0 HD11 ILE A 47 -20.348 10.675 -13.362 1.00 44.42 H new ATOM 0 HD12 ILE A 47 -21.416 9.477 -14.130 1.00 44.42 H new ATOM 0 HD13 ILE A 47 -21.758 11.215 -14.303 1.00 44.42 H new ATOM 697 N SER A 48 -26.736 9.838 -12.219 1.00 61.21 N ATOM 698 CA SER A 48 -28.012 9.195 -12.504 1.00 72.44 C ATOM 699 C SER A 48 -28.539 9.617 -13.872 1.00 35.20 C ATOM 700 O SER A 48 -29.541 10.323 -13.989 1.00 74.22 O ATOM 701 CB SER A 48 -29.036 9.541 -11.422 1.00 12.11 C ATOM 702 OG SER A 48 -30.146 8.662 -11.468 1.00 71.13 O ATOM 0 H SER A 48 -26.660 10.795 -12.563 1.00 61.21 H new ATOM 0 HA SER A 48 -27.853 8.117 -12.511 1.00 72.44 H new ATOM 0 HB2 SER A 48 -28.565 9.485 -10.441 1.00 12.11 H new ATOM 0 HB3 SER A 48 -29.376 10.568 -11.554 1.00 12.11 H new ATOM 0 HG SER A 48 -30.784 8.904 -10.765 1.00 71.13 H new ATOM 707 N PRO A 49 -27.850 9.173 -14.934 1.00 43.20 N ATOM 708 CA PRO A 49 -28.229 9.492 -16.314 1.00 33.41 C ATOM 709 C PRO A 49 -29.518 8.793 -16.736 1.00 41.30 C ATOM 710 O PRO A 49 -30.043 9.045 -17.820 1.00 63.34 O ATOM 711 CB PRO A 49 -27.046 8.973 -17.136 1.00 13.55 C ATOM 712 CG PRO A 49 -26.444 7.900 -16.297 1.00 30.40 C ATOM 713 CD PRO A 49 -26.647 8.326 -14.869 1.00 45.31 C ATOM 0 HA PRO A 49 -28.424 10.556 -16.448 1.00 33.41 H new ATOM 0 HB2 PRO A 49 -27.374 8.585 -18.100 1.00 13.55 H new ATOM 0 HB3 PRO A 49 -26.327 9.766 -17.340 1.00 13.55 H new ATOM 0 HG2 PRO A 49 -26.923 6.940 -16.489 1.00 30.40 H new ATOM 0 HG3 PRO A 49 -25.384 7.778 -16.521 1.00 30.40 H new ATOM 0 HD2 PRO A 49 -26.794 7.469 -14.211 1.00 45.31 H new ATOM 0 HD3 PRO A 49 -25.787 8.877 -14.488 1.00 45.31 H new ATOM 718 N GLN A 50 -30.021 7.918 -15.873 1.00 73.41 N ATOM 719 CA GLN A 50 -31.248 7.183 -16.158 1.00 54.32 C ATOM 720 C GLN A 50 -32.455 7.880 -15.540 1.00 50.52 C ATOM 721 O GLN A 50 -33.584 7.712 -16.000 1.00 4.42 O ATOM 722 CB GLN A 50 -31.145 5.751 -15.630 1.00 71.10 C ATOM 723 CG GLN A 50 -30.632 5.665 -14.202 1.00 40.52 C ATOM 724 CD GLN A 50 -29.213 5.138 -14.122 1.00 54.14 C ATOM 725 OE1 GLN A 50 -28.359 5.598 -15.029 1.00 42.51 O flip ATOM 726 NE2 GLN A 50 -28.888 4.324 -13.257 1.00 44.03 N flip ATOM 0 H GLN A 50 -29.599 7.700 -14.971 1.00 73.41 H new ATOM 0 HA GLN A 50 -31.382 7.154 -17.239 1.00 54.32 H new ATOM 0 HB2 GLN A 50 -32.127 5.281 -15.683 1.00 71.10 H new ATOM 0 HB3 GLN A 50 -30.483 5.180 -16.280 1.00 71.10 H new ATOM 0 HG2 GLN A 50 -30.675 6.653 -13.745 1.00 40.52 H new ATOM 0 HG3 GLN A 50 -31.289 5.017 -13.622 1.00 40.52 H new ATOM 0 HE21 GLN A 50 -29.577 3.997 -12.580 1.00 44.03 H new ATOM 0 HE22 GLN A 50 -27.930 3.977 -13.218 1.00 44.03 H new ATOM 733 N GLY A 51 -32.210 8.664 -14.495 1.00 20.35 N ATOM 734 CA GLY A 51 -33.287 9.373 -13.830 1.00 44.22 C ATOM 735 C GLY A 51 -33.390 10.818 -14.277 1.00 41.51 C ATOM 736 O GLY A 51 -32.753 11.701 -13.701 1.00 41.02 O ATOM 0 H GLY A 51 -31.284 8.821 -14.097 1.00 20.35 H new ATOM 0 HA2 GLY A 51 -34.231 8.865 -14.030 1.00 44.22 H new ATOM 0 HA3 GLY A 51 -33.129 9.339 -12.752 1.00 44.22 H new ATOM 740 N TYR A 52 -34.194 11.061 -15.306 1.00 52.42 N ATOM 741 CA TYR A 52 -34.376 12.409 -15.833 1.00 35.32 C ATOM 742 C TYR A 52 -35.502 13.132 -15.101 1.00 13.40 C ATOM 743 O TYR A 52 -36.384 13.691 -15.752 1.00 74.40 O ATOM 744 CB TYR A 52 -34.677 12.356 -17.332 1.00 2.45 C ATOM 745 CG TYR A 52 -33.882 11.306 -18.073 1.00 61.00 C ATOM 746 CD1 TYR A 52 -34.370 10.012 -18.220 1.00 4.54 C ATOM 747 CD2 TYR A 52 -32.643 11.605 -18.625 1.00 52.01 C ATOM 748 CE1 TYR A 52 -33.647 9.049 -18.895 1.00 41.13 C ATOM 749 CE2 TYR A 52 -31.914 10.648 -19.304 1.00 54.25 C ATOM 750 CZ TYR A 52 -32.420 9.371 -19.436 1.00 41.04 C ATOM 751 OH TYR A 52 -31.696 8.415 -20.111 1.00 41.11 O ATOM 0 H TYR A 52 -34.730 10.342 -15.792 1.00 52.42 H new ATOM 0 HA TYR A 52 -33.451 12.963 -15.675 1.00 35.32 H new ATOM 0 HB2 TYR A 52 -35.740 12.162 -17.474 1.00 2.45 H new ATOM 0 HB3 TYR A 52 -34.470 13.332 -17.770 1.00 2.45 H new ATOM 0 HD1 TYR A 52 -35.331 9.756 -17.799 1.00 4.54 H new ATOM 0 HD2 TYR A 52 -32.243 12.603 -18.522 1.00 52.01 H new ATOM 0 HE1 TYR A 52 -34.040 8.049 -18.999 1.00 41.13 H new ATOM 0 HE2 TYR A 52 -30.953 10.898 -19.729 1.00 54.25 H new ATOM 0 HH TYR A 52 -30.868 8.226 -19.622 1.00 41.11 H new HETATM 760 N NH2 A 53 -35.449 13.107 -13.777 1.00 11.21 N TER 763 NH2 A 53