USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 334 hydrogens (0 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 2 SER OG : rot -131:sc= 1.38 USER MOD Set 1.2: A 13 TYR OH : rot 3:sc= 0.467 USER MOD Single : A 1 LYS N :NH3+ -161:sc= 1.15 (180deg=0.73) USER MOD Single : A 1 LYS NZ :NH3+ -165:sc= 1.05 (180deg=0.975) USER MOD Single : A 6 ASN : amide:sc= -0.113 X(o=-0.11,f=-0.11) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0243 USER MOD Single : A 11 ASN : amide:sc= -0.513 X(o=-0.51,f=-0.64) USER MOD Single : A 14 ASN : amide:sc= -0.867 X(o=-0.87,f=-1) USER MOD Single : A 19 THR OG1 : rot 3:sc= 0.778 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 172:sc= 0.482 (180deg=0.455) USER MOD Single : A 30 SER OG : rot 151:sc= 1.84 USER MOD Single : A 33 LYS NZ :NH3+ 169:sc= 0.734 (180deg=0.661) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0.00354 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0227) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 0.974 0.541 -0.144 1.00 0.00 N ATOM 2 CA LYS A 1 2.162 0.606 -1.012 1.00 0.00 C ATOM 3 C LYS A 1 2.947 1.906 -0.825 1.00 0.00 C ATOM 4 O LYS A 1 2.585 2.743 0.003 1.00 0.00 O ATOM 5 CB LYS A 1 1.802 0.364 -2.489 1.00 0.00 C ATOM 6 CG LYS A 1 0.984 1.499 -3.128 1.00 0.00 C ATOM 7 CD LYS A 1 0.846 1.288 -4.644 1.00 0.00 C ATOM 8 CE LYS A 1 0.248 2.512 -5.356 1.00 0.00 C ATOM 9 NZ LYS A 1 1.245 3.581 -5.576 1.00 0.00 N ATOM 0 H1 LYS A 1 0.661 -0.447 -0.057 1.00 0.00 H new ATOM 0 H2 LYS A 1 1.211 0.913 0.798 1.00 0.00 H new ATOM 0 H3 LYS A 1 0.209 1.111 -0.559 1.00 0.00 H new ATOM 0 HA LYS A 1 2.822 -0.205 -0.702 1.00 0.00 H new ATOM 0 HB2 LYS A 1 2.721 0.227 -3.059 1.00 0.00 H new ATOM 0 HB3 LYS A 1 1.238 -0.565 -2.567 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -0.005 1.542 -2.671 1.00 0.00 H new ATOM 0 HG3 LYS A 1 1.468 2.456 -2.932 1.00 0.00 H new ATOM 0 HD2 LYS A 1 1.826 1.068 -5.068 1.00 0.00 H new ATOM 0 HD3 LYS A 1 0.215 0.419 -4.831 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -0.167 2.203 -6.315 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -0.578 2.906 -4.763 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 0.757 4.466 -5.819 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 1.802 3.720 -4.709 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 1.879 3.310 -6.355 1.00 0.00 H new ATOM 25 N SER A 2 4.008 2.071 -1.626 1.00 0.00 N ATOM 26 CA SER A 2 4.745 3.316 -1.741 1.00 0.00 C ATOM 27 C SER A 2 3.957 4.306 -2.602 1.00 0.00 C ATOM 28 O SER A 2 3.338 3.921 -3.592 1.00 0.00 O ATOM 29 CB SER A 2 6.129 3.055 -2.339 1.00 0.00 C ATOM 30 OG SER A 2 6.842 2.086 -1.597 1.00 0.00 O ATOM 0 H SER A 2 4.376 1.326 -2.217 1.00 0.00 H new ATOM 0 HA SER A 2 4.879 3.749 -0.750 1.00 0.00 H new ATOM 0 HB2 SER A 2 6.023 2.719 -3.370 1.00 0.00 H new ATOM 0 HB3 SER A 2 6.697 3.985 -2.364 1.00 0.00 H new ATOM 0 HG SER A 2 7.745 2.417 -1.409 1.00 0.00 H new ATOM 36 N CYS A 3 3.979 5.574 -2.192 1.00 0.00 N ATOM 37 CA CYS A 3 3.067 6.625 -2.604 1.00 0.00 C ATOM 38 C CYS A 3 3.878 7.855 -2.993 1.00 0.00 C ATOM 39 O CYS A 3 4.428 8.516 -2.117 1.00 0.00 O ATOM 40 CB CYS A 3 2.151 6.944 -1.414 1.00 0.00 C ATOM 41 SG CYS A 3 0.920 5.687 -0.980 1.00 0.00 S ATOM 0 H CYS A 3 4.676 5.908 -1.526 1.00 0.00 H new ATOM 0 HA CYS A 3 2.467 6.315 -3.460 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.777 7.124 -0.540 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.627 7.875 -1.627 1.00 0.00 H new ATOM 46 N CYS A 4 3.952 8.157 -4.294 1.00 0.00 N ATOM 47 CA CYS A 4 4.782 9.226 -4.839 1.00 0.00 C ATOM 48 C CYS A 4 3.909 10.274 -5.538 1.00 0.00 C ATOM 49 O CYS A 4 2.941 9.898 -6.200 1.00 0.00 O ATOM 50 CB CYS A 4 5.791 8.645 -5.831 1.00 0.00 C ATOM 51 SG CYS A 4 7.007 7.494 -5.134 1.00 0.00 S ATOM 0 H CYS A 4 3.425 7.653 -5.007 1.00 0.00 H new ATOM 0 HA CYS A 4 5.318 9.706 -4.020 1.00 0.00 H new ATOM 0 HB2 CYS A 4 5.242 8.131 -6.620 1.00 0.00 H new ATOM 0 HB3 CYS A 4 6.327 9.470 -6.301 1.00 0.00 H new ATOM 56 N PRO A 5 4.248 11.575 -5.431 1.00 0.00 N ATOM 57 CA PRO A 5 3.581 12.657 -6.143 1.00 0.00 C ATOM 58 C PRO A 5 3.426 12.376 -7.637 1.00 0.00 C ATOM 59 O PRO A 5 2.337 12.533 -8.187 1.00 0.00 O ATOM 60 CB PRO A 5 4.439 13.907 -5.910 1.00 0.00 C ATOM 61 CG PRO A 5 5.118 13.625 -4.575 1.00 0.00 C ATOM 62 CD PRO A 5 5.329 12.113 -4.618 1.00 0.00 C ATOM 0 HA PRO A 5 2.565 12.781 -5.769 1.00 0.00 H new ATOM 0 HB2 PRO A 5 5.167 14.050 -6.709 1.00 0.00 H new ATOM 0 HB3 PRO A 5 3.830 14.810 -5.868 1.00 0.00 H new ATOM 0 HG2 PRO A 5 6.061 14.163 -4.479 1.00 0.00 H new ATOM 0 HG3 PRO A 5 4.494 13.923 -3.732 1.00 0.00 H new ATOM 0 HD2 PRO A 5 6.300 11.868 -5.049 1.00 0.00 H new ATOM 0 HD3 PRO A 5 5.310 11.689 -3.614 1.00 0.00 H new ATOM 70 N ASN A 6 4.531 11.990 -8.286 1.00 0.00 N ATOM 71 CA ASN A 6 4.619 11.884 -9.735 1.00 0.00 C ATOM 72 C ASN A 6 5.568 10.766 -10.146 1.00 0.00 C ATOM 73 O ASN A 6 6.330 10.236 -9.336 1.00 0.00 O ATOM 74 CB ASN A 6 5.083 13.218 -10.339 1.00 0.00 C ATOM 75 CG ASN A 6 4.005 14.292 -10.241 1.00 0.00 C ATOM 76 OD1 ASN A 6 3.080 14.319 -11.050 1.00 0.00 O ATOM 77 ND2 ASN A 6 4.120 15.180 -9.254 1.00 0.00 N ATOM 0 H ASN A 6 5.397 11.741 -7.807 1.00 0.00 H new ATOM 0 HA ASN A 6 3.626 11.646 -10.117 1.00 0.00 H new ATOM 0 HB2 ASN A 6 5.981 13.557 -9.823 1.00 0.00 H new ATOM 0 HB3 ASN A 6 5.353 13.069 -11.384 1.00 0.00 H new ATOM 0 HD21 ASN A 6 3.424 15.918 -9.149 1.00 0.00 H new ATOM 0 HD22 ASN A 6 4.904 15.121 -8.604 1.00 0.00 H new ATOM 84 N THR A 7 5.511 10.437 -11.439 1.00 0.00 N ATOM 85 CA THR A 7 6.335 9.428 -12.080 1.00 0.00 C ATOM 86 C THR A 7 7.816 9.786 -11.949 1.00 0.00 C ATOM 87 O THR A 7 8.638 8.911 -11.700 1.00 0.00 O ATOM 88 CB THR A 7 5.905 9.291 -13.548 1.00 0.00 C ATOM 89 OG1 THR A 7 4.505 9.109 -13.607 1.00 0.00 O ATOM 90 CG2 THR A 7 6.584 8.097 -14.226 1.00 0.00 C ATOM 0 H THR A 7 4.863 10.887 -12.086 1.00 0.00 H new ATOM 0 HA THR A 7 6.196 8.465 -11.588 1.00 0.00 H new ATOM 0 HB THR A 7 6.202 10.200 -14.071 1.00 0.00 H new ATOM 0 HG1 THR A 7 4.225 9.023 -14.542 1.00 0.00 H new ATOM 0 HG21 THR A 7 6.255 8.032 -15.263 1.00 0.00 H new ATOM 0 HG22 THR A 7 7.666 8.228 -14.196 1.00 0.00 H new ATOM 0 HG23 THR A 7 6.315 7.180 -13.702 1.00 0.00 H new ATOM 98 N THR A 8 8.162 11.071 -12.082 1.00 0.00 N ATOM 99 CA THR A 8 9.529 11.546 -11.908 1.00 0.00 C ATOM 100 C THR A 8 10.050 11.233 -10.499 1.00 0.00 C ATOM 101 O THR A 8 11.216 10.885 -10.323 1.00 0.00 O ATOM 102 CB THR A 8 9.604 13.044 -12.231 1.00 0.00 C ATOM 103 OG1 THR A 8 8.789 13.339 -13.348 1.00 0.00 O ATOM 104 CG2 THR A 8 11.047 13.436 -12.559 1.00 0.00 C ATOM 0 H THR A 8 7.497 11.809 -12.314 1.00 0.00 H new ATOM 0 HA THR A 8 10.180 11.017 -12.605 1.00 0.00 H new ATOM 0 HB THR A 8 9.257 13.604 -11.363 1.00 0.00 H new ATOM 0 HG1 THR A 8 8.841 14.297 -13.547 1.00 0.00 H new ATOM 0 HG21 THR A 8 11.092 14.501 -12.787 1.00 0.00 H new ATOM 0 HG22 THR A 8 11.686 13.221 -11.702 1.00 0.00 H new ATOM 0 HG23 THR A 8 11.392 12.865 -13.421 1.00 0.00 H new ATOM 112 N GLY A 9 9.170 11.330 -9.498 1.00 0.00 N ATOM 113 CA GLY A 9 9.486 11.007 -8.119 1.00 0.00 C ATOM 114 C GLY A 9 9.645 9.505 -7.918 1.00 0.00 C ATOM 115 O GLY A 9 10.571 9.077 -7.241 1.00 0.00 O ATOM 0 H GLY A 9 8.208 11.640 -9.633 1.00 0.00 H new ATOM 0 HA2 GLY A 9 10.406 11.513 -7.828 1.00 0.00 H new ATOM 0 HA3 GLY A 9 8.696 11.381 -7.467 1.00 0.00 H new ATOM 119 N ARG A 10 8.765 8.702 -8.523 1.00 0.00 N ATOM 120 CA ARG A 10 8.914 7.262 -8.604 1.00 0.00 C ATOM 121 C ARG A 10 10.271 6.903 -9.208 1.00 0.00 C ATOM 122 O ARG A 10 10.941 6.014 -8.698 1.00 0.00 O ATOM 123 CB ARG A 10 7.722 6.699 -9.390 1.00 0.00 C ATOM 124 CG ARG A 10 7.776 5.188 -9.603 1.00 0.00 C ATOM 125 CD ARG A 10 7.956 4.422 -8.293 1.00 0.00 C ATOM 126 NE ARG A 10 6.838 4.649 -7.377 1.00 0.00 N ATOM 127 CZ ARG A 10 6.508 3.859 -6.344 1.00 0.00 C ATOM 128 NH1 ARG A 10 7.276 2.813 -6.005 1.00 0.00 N ATOM 129 NH2 ARG A 10 5.386 4.125 -5.664 1.00 0.00 N ATOM 0 H ARG A 10 7.919 9.048 -8.975 1.00 0.00 H new ATOM 0 HA ARG A 10 8.904 6.807 -7.614 1.00 0.00 H new ATOM 0 HB2 ARG A 10 6.802 6.948 -8.862 1.00 0.00 H new ATOM 0 HB3 ARG A 10 7.676 7.191 -10.362 1.00 0.00 H new ATOM 0 HG2 ARG A 10 6.858 4.859 -10.090 1.00 0.00 H new ATOM 0 HG3 ARG A 10 8.598 4.948 -10.277 1.00 0.00 H new ATOM 0 HD2 ARG A 10 8.044 3.356 -8.503 1.00 0.00 H new ATOM 0 HD3 ARG A 10 8.886 4.730 -7.816 1.00 0.00 H new ATOM 0 HE ARG A 10 6.262 5.476 -7.537 1.00 0.00 H new ATOM 0 HH11 ARG A 10 8.123 2.610 -6.535 1.00 0.00 H new ATOM 0 HH12 ARG A 10 7.013 2.221 -5.217 1.00 0.00 H new ATOM 0 HH21 ARG A 10 4.801 4.915 -5.935 1.00 0.00 H new ATOM 0 HH22 ARG A 10 5.116 3.537 -4.875 1.00 0.00 H new ATOM 143 N ASN A 11 10.707 7.616 -10.250 1.00 0.00 N ATOM 144 CA ASN A 11 11.969 7.332 -10.917 1.00 0.00 C ATOM 145 C ASN A 11 13.144 7.597 -9.980 1.00 0.00 C ATOM 146 O ASN A 11 14.047 6.768 -9.894 1.00 0.00 O ATOM 147 CB ASN A 11 12.122 8.168 -12.192 1.00 0.00 C ATOM 148 CG ASN A 11 11.003 7.954 -13.206 1.00 0.00 C ATOM 149 OD1 ASN A 11 10.371 6.901 -13.247 1.00 0.00 O ATOM 150 ND2 ASN A 11 10.748 8.978 -14.022 1.00 0.00 N ATOM 0 H ASN A 11 10.194 8.402 -10.649 1.00 0.00 H new ATOM 0 HA ASN A 11 11.966 6.278 -11.194 1.00 0.00 H new ATOM 0 HB2 ASN A 11 12.158 9.223 -11.921 1.00 0.00 H new ATOM 0 HB3 ASN A 11 13.076 7.927 -12.661 1.00 0.00 H new ATOM 0 HD21 ASN A 11 10.003 8.905 -14.715 1.00 0.00 H new ATOM 0 HD22 ASN A 11 11.298 9.834 -13.953 1.00 0.00 H new ATOM 157 N ILE A 12 13.149 8.741 -9.281 1.00 0.00 N ATOM 158 CA ILE A 12 14.266 9.073 -8.405 1.00 0.00 C ATOM 159 C ILE A 12 14.281 8.135 -7.195 1.00 0.00 C ATOM 160 O ILE A 12 15.325 7.596 -6.834 1.00 0.00 O ATOM 161 CB ILE A 12 14.247 10.565 -8.023 1.00 0.00 C ATOM 162 CG1 ILE A 12 15.672 11.143 -7.986 1.00 0.00 C ATOM 163 CG2 ILE A 12 13.525 10.860 -6.705 1.00 0.00 C ATOM 164 CD1 ILE A 12 16.651 10.365 -7.095 1.00 0.00 C ATOM 0 H ILE A 12 12.403 9.437 -9.308 1.00 0.00 H new ATOM 0 HA ILE A 12 15.204 8.917 -8.938 1.00 0.00 H new ATOM 0 HB ILE A 12 13.672 11.058 -8.807 1.00 0.00 H new ATOM 0 HG12 ILE A 12 16.067 11.169 -9.002 1.00 0.00 H new ATOM 0 HG13 ILE A 12 15.623 12.174 -7.637 1.00 0.00 H new ATOM 0 HG21 ILE A 12 13.555 11.931 -6.506 1.00 0.00 H new ATOM 0 HG22 ILE A 12 12.488 10.533 -6.777 1.00 0.00 H new ATOM 0 HG23 ILE A 12 14.018 10.326 -5.893 1.00 0.00 H new ATOM 0 HD11 ILE A 12 17.631 10.842 -7.128 1.00 0.00 H new ATOM 0 HD12 ILE A 12 16.284 10.361 -6.069 1.00 0.00 H new ATOM 0 HD13 ILE A 12 16.734 9.340 -7.455 1.00 0.00 H new ATOM 176 N TYR A 13 13.106 7.917 -6.593 1.00 0.00 N ATOM 177 CA TYR A 13 12.890 6.977 -5.514 1.00 0.00 C ATOM 178 C TYR A 13 13.460 5.620 -5.898 1.00 0.00 C ATOM 179 O TYR A 13 14.183 5.002 -5.122 1.00 0.00 O ATOM 180 CB TYR A 13 11.381 6.901 -5.251 1.00 0.00 C ATOM 181 CG TYR A 13 10.931 5.919 -4.196 1.00 0.00 C ATOM 182 CD1 TYR A 13 11.401 6.040 -2.878 1.00 0.00 C ATOM 183 CD2 TYR A 13 9.908 5.000 -4.491 1.00 0.00 C ATOM 184 CE1 TYR A 13 10.891 5.210 -1.867 1.00 0.00 C ATOM 185 CE2 TYR A 13 9.391 4.177 -3.480 1.00 0.00 C ATOM 186 CZ TYR A 13 9.911 4.251 -2.176 1.00 0.00 C ATOM 187 OH TYR A 13 9.462 3.394 -1.214 1.00 0.00 O ATOM 0 H TYR A 13 12.256 8.414 -6.862 1.00 0.00 H new ATOM 0 HA TYR A 13 13.396 7.299 -4.604 1.00 0.00 H new ATOM 0 HB2 TYR A 13 11.034 7.894 -4.964 1.00 0.00 H new ATOM 0 HB3 TYR A 13 10.884 6.648 -6.187 1.00 0.00 H new ATOM 0 HD1 TYR A 13 12.157 6.774 -2.641 1.00 0.00 H new ATOM 0 HD2 TYR A 13 9.520 4.928 -5.496 1.00 0.00 H new ATOM 0 HE1 TYR A 13 11.251 5.308 -0.854 1.00 0.00 H new ATOM 0 HE2 TYR A 13 8.592 3.485 -3.704 1.00 0.00 H new ATOM 0 HH TYR A 13 9.888 3.610 -0.358 1.00 0.00 H new ATOM 197 N ASN A 14 13.165 5.189 -7.125 1.00 0.00 N ATOM 198 CA ASN A 14 13.641 3.936 -7.655 1.00 0.00 C ATOM 199 C ASN A 14 15.152 3.930 -7.852 1.00 0.00 C ATOM 200 O ASN A 14 15.796 2.931 -7.551 1.00 0.00 O ATOM 201 CB ASN A 14 12.916 3.613 -8.967 1.00 0.00 C ATOM 202 CG ASN A 14 11.509 3.059 -8.759 1.00 0.00 C ATOM 203 OD1 ASN A 14 11.234 2.354 -7.791 1.00 0.00 O ATOM 204 ND2 ASN A 14 10.606 3.375 -9.685 1.00 0.00 N ATOM 0 H ASN A 14 12.582 5.715 -7.776 1.00 0.00 H new ATOM 0 HA ASN A 14 13.417 3.160 -6.923 1.00 0.00 H new ATOM 0 HB2 ASN A 14 12.857 4.517 -9.573 1.00 0.00 H new ATOM 0 HB3 ASN A 14 13.504 2.889 -9.530 1.00 0.00 H new ATOM 0 HD21 ASN A 14 9.650 3.029 -9.604 1.00 0.00 H new ATOM 0 HD22 ASN A 14 10.870 3.963 -10.475 1.00 0.00 H new ATOM 211 N ALA A 15 15.723 5.029 -8.346 1.00 0.00 N ATOM 212 CA ALA A 15 17.154 5.124 -8.605 1.00 0.00 C ATOM 213 C ALA A 15 17.928 4.989 -7.295 1.00 0.00 C ATOM 214 O ALA A 15 18.919 4.264 -7.222 1.00 0.00 O ATOM 215 CB ALA A 15 17.474 6.443 -9.313 1.00 0.00 C ATOM 0 H ALA A 15 15.204 5.876 -8.577 1.00 0.00 H new ATOM 0 HA ALA A 15 17.460 4.311 -9.263 1.00 0.00 H new ATOM 0 HB1 ALA A 15 18.546 6.504 -9.502 1.00 0.00 H new ATOM 0 HB2 ALA A 15 16.936 6.488 -10.260 1.00 0.00 H new ATOM 0 HB3 ALA A 15 17.169 7.278 -8.682 1.00 0.00 H new ATOM 221 N CYS A 16 17.435 5.663 -6.251 1.00 0.00 N ATOM 222 CA CYS A 16 17.970 5.598 -4.906 1.00 0.00 C ATOM 223 C CYS A 16 17.945 4.152 -4.404 1.00 0.00 C ATOM 224 O CYS A 16 18.977 3.615 -4.004 1.00 0.00 O ATOM 225 CB CYS A 16 17.140 6.526 -4.018 1.00 0.00 C ATOM 226 SG CYS A 16 17.701 6.680 -2.314 1.00 0.00 S ATOM 0 H CYS A 16 16.630 6.284 -6.331 1.00 0.00 H new ATOM 0 HA CYS A 16 19.009 5.926 -4.884 1.00 0.00 H new ATOM 0 HB2 CYS A 16 17.130 7.518 -4.469 1.00 0.00 H new ATOM 0 HB3 CYS A 16 16.110 6.168 -4.012 1.00 0.00 H new ATOM 231 N ARG A 17 16.769 3.514 -4.448 1.00 0.00 N ATOM 232 CA ARG A 17 16.589 2.136 -4.019 1.00 0.00 C ATOM 233 C ARG A 17 17.550 1.187 -4.740 1.00 0.00 C ATOM 234 O ARG A 17 18.225 0.393 -4.086 1.00 0.00 O ATOM 235 CB ARG A 17 15.127 1.737 -4.248 1.00 0.00 C ATOM 236 CG ARG A 17 14.170 2.580 -3.390 1.00 0.00 C ATOM 237 CD ARG A 17 13.760 1.856 -2.115 1.00 0.00 C ATOM 238 NE ARG A 17 14.902 1.467 -1.290 1.00 0.00 N ATOM 239 CZ ARG A 17 14.899 0.426 -0.449 1.00 0.00 C ATOM 240 NH1 ARG A 17 13.809 -0.336 -0.272 1.00 0.00 N ATOM 241 NH2 ARG A 17 16.007 0.146 0.233 1.00 0.00 N ATOM 0 H ARG A 17 15.912 3.951 -4.787 1.00 0.00 H new ATOM 0 HA ARG A 17 16.824 2.058 -2.957 1.00 0.00 H new ATOM 0 HB2 ARG A 17 14.876 1.860 -5.302 1.00 0.00 H new ATOM 0 HB3 ARG A 17 14.996 0.681 -4.010 1.00 0.00 H new ATOM 0 HG2 ARG A 17 14.650 3.524 -3.133 1.00 0.00 H new ATOM 0 HG3 ARG A 17 13.280 2.823 -3.971 1.00 0.00 H new ATOM 0 HD2 ARG A 17 13.101 2.500 -1.533 1.00 0.00 H new ATOM 0 HD3 ARG A 17 13.187 0.966 -2.376 1.00 0.00 H new ATOM 0 HE ARG A 17 15.754 2.023 -1.360 1.00 0.00 H new ATOM 0 HH11 ARG A 17 12.953 -0.128 -0.786 1.00 0.00 H new ATOM 0 HH12 ARG A 17 13.837 -1.123 0.376 1.00 0.00 H new ATOM 0 HH21 ARG A 17 16.840 0.721 0.110 1.00 0.00 H new ATOM 0 HH22 ARG A 17 16.023 -0.644 0.878 1.00 0.00 H new ATOM 255 N LEU A 18 17.625 1.285 -6.074 1.00 0.00 N ATOM 256 CA LEU A 18 18.474 0.449 -6.916 1.00 0.00 C ATOM 257 C LEU A 18 19.948 0.606 -6.548 1.00 0.00 C ATOM 258 O LEU A 18 20.676 -0.384 -6.524 1.00 0.00 O ATOM 259 CB LEU A 18 18.251 0.790 -8.395 1.00 0.00 C ATOM 260 CG LEU A 18 16.888 0.307 -8.912 1.00 0.00 C ATOM 261 CD1 LEU A 18 16.550 1.019 -10.227 1.00 0.00 C ATOM 262 CD2 LEU A 18 16.868 -1.209 -9.149 1.00 0.00 C ATOM 0 H LEU A 18 17.082 1.966 -6.605 1.00 0.00 H new ATOM 0 HA LEU A 18 18.198 -0.592 -6.747 1.00 0.00 H new ATOM 0 HB2 LEU A 18 18.326 1.869 -8.531 1.00 0.00 H new ATOM 0 HB3 LEU A 18 19.043 0.338 -8.992 1.00 0.00 H new ATOM 0 HG LEU A 18 16.148 0.543 -8.148 1.00 0.00 H new ATOM 0 HD11 LEU A 18 15.582 0.673 -10.590 1.00 0.00 H new ATOM 0 HD12 LEU A 18 16.511 2.095 -10.058 1.00 0.00 H new ATOM 0 HD13 LEU A 18 17.317 0.796 -10.969 1.00 0.00 H new ATOM 0 HD21 LEU A 18 15.885 -1.507 -9.514 1.00 0.00 H new ATOM 0 HD22 LEU A 18 17.625 -1.472 -9.888 1.00 0.00 H new ATOM 0 HD23 LEU A 18 17.080 -1.726 -8.213 1.00 0.00 H new ATOM 274 N THR A 19 20.375 1.828 -6.210 1.00 0.00 N ATOM 275 CA THR A 19 21.723 2.091 -5.710 1.00 0.00 C ATOM 276 C THR A 19 21.858 1.760 -4.211 1.00 0.00 C ATOM 277 O THR A 19 22.684 2.351 -3.517 1.00 0.00 O ATOM 278 CB THR A 19 22.151 3.530 -6.052 1.00 0.00 C ATOM 279 OG1 THR A 19 21.241 4.473 -5.527 1.00 0.00 O ATOM 280 CG2 THR A 19 22.269 3.728 -7.567 1.00 0.00 C ATOM 0 H THR A 19 19.792 2.662 -6.277 1.00 0.00 H new ATOM 0 HA THR A 19 22.415 1.420 -6.218 1.00 0.00 H new ATOM 0 HB THR A 19 23.128 3.689 -5.596 1.00 0.00 H new ATOM 0 HG1 THR A 19 20.549 4.008 -5.011 1.00 0.00 H new ATOM 0 HG21 THR A 19 22.573 4.754 -7.777 1.00 0.00 H new ATOM 0 HG22 THR A 19 23.014 3.040 -7.967 1.00 0.00 H new ATOM 0 HG23 THR A 19 21.305 3.532 -8.036 1.00 0.00 H new ATOM 288 N GLY A 20 21.087 0.780 -3.720 1.00 0.00 N ATOM 289 CA GLY A 20 21.261 0.147 -2.422 1.00 0.00 C ATOM 290 C GLY A 20 21.061 1.083 -1.231 1.00 0.00 C ATOM 291 O GLY A 20 21.581 0.800 -0.153 1.00 0.00 O ATOM 0 H GLY A 20 20.298 0.398 -4.242 1.00 0.00 H new ATOM 0 HA2 GLY A 20 20.558 -0.682 -2.339 1.00 0.00 H new ATOM 0 HA3 GLY A 20 22.263 -0.278 -2.370 1.00 0.00 H new ATOM 295 N ALA A 21 20.309 2.177 -1.407 1.00 0.00 N ATOM 296 CA ALA A 21 20.037 3.133 -0.340 1.00 0.00 C ATOM 297 C ALA A 21 18.691 2.800 0.321 1.00 0.00 C ATOM 298 O ALA A 21 17.792 2.298 -0.355 1.00 0.00 O ATOM 299 CB ALA A 21 20.071 4.547 -0.913 1.00 0.00 C ATOM 0 H ALA A 21 19.874 2.419 -2.297 1.00 0.00 H new ATOM 0 HA ALA A 21 20.801 3.071 0.435 1.00 0.00 H new ATOM 0 HB1 ALA A 21 19.868 5.266 -0.119 1.00 0.00 H new ATOM 0 HB2 ALA A 21 21.055 4.744 -1.338 1.00 0.00 H new ATOM 0 HB3 ALA A 21 19.314 4.642 -1.691 1.00 0.00 H new ATOM 305 N PRO A 22 18.541 3.034 1.638 1.00 0.00 N ATOM 306 CA PRO A 22 17.402 2.566 2.415 1.00 0.00 C ATOM 307 C PRO A 22 16.129 3.361 2.102 1.00 0.00 C ATOM 308 O PRO A 22 16.188 4.517 1.683 1.00 0.00 O ATOM 309 CB PRO A 22 17.830 2.696 3.878 1.00 0.00 C ATOM 310 CG PRO A 22 18.795 3.877 3.843 1.00 0.00 C ATOM 311 CD PRO A 22 19.515 3.671 2.511 1.00 0.00 C ATOM 0 HA PRO A 22 17.144 1.535 2.172 1.00 0.00 H new ATOM 0 HB2 PRO A 22 16.980 2.887 4.533 1.00 0.00 H new ATOM 0 HB3 PRO A 22 18.314 1.789 4.240 1.00 0.00 H new ATOM 0 HG2 PRO A 22 18.270 4.832 3.878 1.00 0.00 H new ATOM 0 HG3 PRO A 22 19.486 3.862 4.685 1.00 0.00 H new ATOM 0 HD2 PRO A 22 19.852 4.621 2.096 1.00 0.00 H new ATOM 0 HD3 PRO A 22 20.399 3.046 2.635 1.00 0.00 H new ATOM 319 N ARG A 23 14.972 2.713 2.292 1.00 0.00 N ATOM 320 CA ARG A 23 13.670 3.193 1.872 1.00 0.00 C ATOM 321 C ARG A 23 13.302 4.572 2.435 1.00 0.00 C ATOM 322 O ARG A 23 12.825 5.392 1.656 1.00 0.00 O ATOM 323 CB ARG A 23 12.634 2.115 2.199 1.00 0.00 C ATOM 324 CG ARG A 23 11.332 2.268 1.416 1.00 0.00 C ATOM 325 CD ARG A 23 10.495 1.033 1.740 1.00 0.00 C ATOM 326 NE ARG A 23 9.171 1.087 1.106 1.00 0.00 N ATOM 327 CZ ARG A 23 8.197 0.180 1.297 1.00 0.00 C ATOM 328 NH1 ARG A 23 8.363 -0.825 2.169 1.00 0.00 N ATOM 329 NH2 ARG A 23 7.051 0.273 0.610 1.00 0.00 N ATOM 0 H ARG A 23 14.927 1.808 2.760 1.00 0.00 H new ATOM 0 HA ARG A 23 13.693 3.362 0.795 1.00 0.00 H new ATOM 0 HB2 ARG A 23 13.062 1.135 1.990 1.00 0.00 H new ATOM 0 HB3 ARG A 23 12.413 2.145 3.266 1.00 0.00 H new ATOM 0 HG2 ARG A 23 10.809 3.180 1.704 1.00 0.00 H new ATOM 0 HG3 ARG A 23 11.527 2.337 0.346 1.00 0.00 H new ATOM 0 HD2 ARG A 23 11.022 0.139 1.405 1.00 0.00 H new ATOM 0 HD3 ARG A 23 10.377 0.947 2.820 1.00 0.00 H new ATOM 0 HE ARG A 23 8.977 1.867 0.477 1.00 0.00 H new ATOM 0 HH11 ARG A 23 9.234 -0.906 2.694 1.00 0.00 H new ATOM 0 HH12 ARG A 23 7.619 -1.508 2.307 1.00 0.00 H new ATOM 0 HH21 ARG A 23 6.917 1.032 -0.058 1.00 0.00 H new ATOM 0 HH22 ARG A 23 6.312 -0.415 0.755 1.00 0.00 H new ATOM 343 N PRO A 24 13.503 4.871 3.734 1.00 0.00 N ATOM 344 CA PRO A 24 13.162 6.170 4.302 1.00 0.00 C ATOM 345 C PRO A 24 13.924 7.306 3.617 1.00 0.00 C ATOM 346 O PRO A 24 13.326 8.305 3.223 1.00 0.00 O ATOM 347 CB PRO A 24 13.500 6.090 5.796 1.00 0.00 C ATOM 348 CG PRO A 24 13.477 4.591 6.082 1.00 0.00 C ATOM 349 CD PRO A 24 14.030 4.013 4.783 1.00 0.00 C ATOM 0 HA PRO A 24 12.106 6.392 4.150 1.00 0.00 H new ATOM 0 HB2 PRO A 24 14.476 6.526 6.011 1.00 0.00 H new ATOM 0 HB3 PRO A 24 12.770 6.626 6.403 1.00 0.00 H new ATOM 0 HG2 PRO A 24 14.095 4.330 6.941 1.00 0.00 H new ATOM 0 HG3 PRO A 24 12.470 4.231 6.293 1.00 0.00 H new ATOM 0 HD2 PRO A 24 15.120 4.014 4.783 1.00 0.00 H new ATOM 0 HD3 PRO A 24 13.712 2.980 4.644 1.00 0.00 H new ATOM 357 N THR A 25 15.244 7.147 3.466 1.00 0.00 N ATOM 358 CA THR A 25 16.105 8.156 2.866 1.00 0.00 C ATOM 359 C THR A 25 15.664 8.454 1.435 1.00 0.00 C ATOM 360 O THR A 25 15.541 9.616 1.053 1.00 0.00 O ATOM 361 CB THR A 25 17.566 7.689 2.926 1.00 0.00 C ATOM 362 OG1 THR A 25 17.897 7.385 4.266 1.00 0.00 O ATOM 363 CG2 THR A 25 18.528 8.766 2.412 1.00 0.00 C ATOM 0 H THR A 25 15.742 6.307 3.761 1.00 0.00 H new ATOM 0 HA THR A 25 16.022 9.086 3.429 1.00 0.00 H new ATOM 0 HB THR A 25 17.666 6.810 2.289 1.00 0.00 H new ATOM 0 HG1 THR A 25 18.829 7.084 4.313 1.00 0.00 H new ATOM 0 HG21 THR A 25 19.552 8.397 2.471 1.00 0.00 H new ATOM 0 HG22 THR A 25 18.287 9.005 1.376 1.00 0.00 H new ATOM 0 HG23 THR A 25 18.430 9.663 3.023 1.00 0.00 H new ATOM 371 N CYS A 26 15.399 7.401 0.657 1.00 0.00 N ATOM 372 CA CYS A 26 14.941 7.521 -0.714 1.00 0.00 C ATOM 373 C CYS A 26 13.560 8.161 -0.769 1.00 0.00 C ATOM 374 O CYS A 26 13.301 8.991 -1.638 1.00 0.00 O ATOM 375 CB CYS A 26 14.935 6.145 -1.381 1.00 0.00 C ATOM 376 SG CYS A 26 16.535 5.304 -1.388 1.00 0.00 S ATOM 0 H CYS A 26 15.500 6.436 0.972 1.00 0.00 H new ATOM 0 HA CYS A 26 15.627 8.169 -1.259 1.00 0.00 H new ATOM 0 HB2 CYS A 26 14.209 5.512 -0.871 1.00 0.00 H new ATOM 0 HB3 CYS A 26 14.593 6.256 -2.410 1.00 0.00 H new ATOM 381 N ALA A 27 12.680 7.783 0.165 1.00 0.00 N ATOM 382 CA ALA A 27 11.332 8.312 0.244 1.00 0.00 C ATOM 383 C ALA A 27 11.360 9.827 0.427 1.00 0.00 C ATOM 384 O ALA A 27 10.515 10.507 -0.137 1.00 0.00 O ATOM 385 CB ALA A 27 10.538 7.622 1.358 1.00 0.00 C ATOM 0 H ALA A 27 12.894 7.096 0.888 1.00 0.00 H new ATOM 0 HA ALA A 27 10.822 8.101 -0.696 1.00 0.00 H new ATOM 0 HB1 ALA A 27 9.531 8.036 1.397 1.00 0.00 H new ATOM 0 HB2 ALA A 27 10.483 6.552 1.157 1.00 0.00 H new ATOM 0 HB3 ALA A 27 11.035 7.786 2.314 1.00 0.00 H new ATOM 391 N LYS A 28 12.321 10.368 1.185 1.00 0.00 N ATOM 392 CA LYS A 28 12.400 11.808 1.432 1.00 0.00 C ATOM 393 C LYS A 28 13.247 12.538 0.393 1.00 0.00 C ATOM 394 O LYS A 28 12.963 13.697 0.096 1.00 0.00 O ATOM 395 CB LYS A 28 12.854 12.082 2.863 1.00 0.00 C ATOM 396 CG LYS A 28 11.952 11.405 3.906 1.00 0.00 C ATOM 397 CD LYS A 28 10.484 11.866 3.964 1.00 0.00 C ATOM 398 CE LYS A 28 9.564 11.141 2.966 1.00 0.00 C ATOM 399 NZ LYS A 28 8.162 11.131 3.414 1.00 0.00 N ATOM 0 H LYS A 28 13.056 9.826 1.638 1.00 0.00 H new ATOM 0 HA LYS A 28 11.396 12.218 1.321 1.00 0.00 H new ATOM 0 HB2 LYS A 28 13.878 11.730 2.990 1.00 0.00 H new ATOM 0 HB3 LYS A 28 12.863 13.158 3.038 1.00 0.00 H new ATOM 0 HG2 LYS A 28 11.963 10.331 3.718 1.00 0.00 H new ATOM 0 HG3 LYS A 28 12.395 11.561 4.890 1.00 0.00 H new ATOM 0 HD2 LYS A 28 10.104 11.710 4.974 1.00 0.00 H new ATOM 0 HD3 LYS A 28 10.442 12.938 3.770 1.00 0.00 H new ATOM 0 HE2 LYS A 28 9.630 11.628 1.993 1.00 0.00 H new ATOM 0 HE3 LYS A 28 9.909 10.116 2.834 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 7.558 10.756 2.655 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 8.072 10.530 4.258 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 7.865 12.100 3.646 1.00 0.00 H new ATOM 413 N LEU A 29 14.235 11.862 -0.206 1.00 0.00 N ATOM 414 CA LEU A 29 14.924 12.373 -1.384 1.00 0.00 C ATOM 415 C LEU A 29 13.908 12.627 -2.503 1.00 0.00 C ATOM 416 O LEU A 29 13.974 13.651 -3.180 1.00 0.00 O ATOM 417 CB LEU A 29 16.006 11.371 -1.814 1.00 0.00 C ATOM 418 CG LEU A 29 16.794 11.791 -3.067 1.00 0.00 C ATOM 419 CD1 LEU A 29 17.549 13.110 -2.861 1.00 0.00 C ATOM 420 CD2 LEU A 29 17.795 10.685 -3.414 1.00 0.00 C ATOM 0 H LEU A 29 14.573 10.954 0.113 1.00 0.00 H new ATOM 0 HA LEU A 29 15.412 13.320 -1.156 1.00 0.00 H new ATOM 0 HB2 LEU A 29 16.705 11.232 -0.989 1.00 0.00 H new ATOM 0 HB3 LEU A 29 15.537 10.405 -2.001 1.00 0.00 H new ATOM 0 HG LEU A 29 16.082 11.943 -3.878 1.00 0.00 H new ATOM 0 HD11 LEU A 29 18.090 13.366 -3.772 1.00 0.00 H new ATOM 0 HD12 LEU A 29 16.839 13.903 -2.626 1.00 0.00 H new ATOM 0 HD13 LEU A 29 18.255 13.000 -2.038 1.00 0.00 H new ATOM 0 HD21 LEU A 29 18.360 10.971 -4.301 1.00 0.00 H new ATOM 0 HD22 LEU A 29 18.480 10.539 -2.579 1.00 0.00 H new ATOM 0 HD23 LEU A 29 17.258 9.757 -3.609 1.00 0.00 H new ATOM 432 N SER A 30 12.958 11.700 -2.674 1.00 0.00 N ATOM 433 CA SER A 30 11.905 11.777 -3.670 1.00 0.00 C ATOM 434 C SER A 30 10.720 12.624 -3.207 1.00 0.00 C ATOM 435 O SER A 30 10.055 13.241 -4.037 1.00 0.00 O ATOM 436 CB SER A 30 11.446 10.356 -3.996 1.00 0.00 C ATOM 437 OG SER A 30 10.879 9.742 -2.858 1.00 0.00 O ATOM 0 H SER A 30 12.907 10.856 -2.103 1.00 0.00 H new ATOM 0 HA SER A 30 12.305 12.267 -4.557 1.00 0.00 H new ATOM 0 HB2 SER A 30 10.715 10.381 -4.804 1.00 0.00 H new ATOM 0 HB3 SER A 30 12.292 9.767 -4.350 1.00 0.00 H new ATOM 0 HG SER A 30 10.211 9.083 -3.141 1.00 0.00 H new ATOM 443 N GLY A 31 10.413 12.608 -1.903 1.00 0.00 N ATOM 444 CA GLY A 31 9.162 13.132 -1.384 1.00 0.00 C ATOM 445 C GLY A 31 8.009 12.132 -1.537 1.00 0.00 C ATOM 446 O GLY A 31 6.850 12.535 -1.437 1.00 0.00 O ATOM 0 H GLY A 31 11.031 12.229 -1.186 1.00 0.00 H new ATOM 0 HA2 GLY A 31 9.285 13.385 -0.331 1.00 0.00 H new ATOM 0 HA3 GLY A 31 8.912 14.055 -1.906 1.00 0.00 H new ATOM 450 N CYS A 32 8.309 10.836 -1.730 1.00 0.00 N ATOM 451 CA CYS A 32 7.339 9.761 -1.578 1.00 0.00 C ATOM 452 C CYS A 32 7.089 9.490 -0.088 1.00 0.00 C ATOM 453 O CYS A 32 7.768 10.030 0.784 1.00 0.00 O ATOM 454 CB CYS A 32 7.801 8.492 -2.307 1.00 0.00 C ATOM 455 SG CYS A 32 8.261 8.690 -4.054 1.00 0.00 S ATOM 0 H CYS A 32 9.239 10.513 -1.997 1.00 0.00 H new ATOM 0 HA CYS A 32 6.399 10.071 -2.035 1.00 0.00 H new ATOM 0 HB2 CYS A 32 8.658 8.083 -1.772 1.00 0.00 H new ATOM 0 HB3 CYS A 32 7.003 7.752 -2.245 1.00 0.00 H new ATOM 460 N LYS A 33 6.091 8.656 0.205 1.00 0.00 N ATOM 461 CA LYS A 33 5.693 8.238 1.541 1.00 0.00 C ATOM 462 C LYS A 33 5.024 6.871 1.423 1.00 0.00 C ATOM 463 O LYS A 33 4.861 6.379 0.313 1.00 0.00 O ATOM 464 CB LYS A 33 4.795 9.297 2.185 1.00 0.00 C ATOM 465 CG LYS A 33 3.580 9.623 1.308 1.00 0.00 C ATOM 466 CD LYS A 33 3.370 11.136 1.175 1.00 0.00 C ATOM 467 CE LYS A 33 4.416 11.736 0.225 1.00 0.00 C ATOM 468 NZ LYS A 33 4.216 13.176 0.007 1.00 0.00 N ATOM 0 H LYS A 33 5.512 8.235 -0.522 1.00 0.00 H new ATOM 0 HA LYS A 33 6.556 8.142 2.200 1.00 0.00 H new ATOM 0 HB2 LYS A 33 4.456 8.943 3.159 1.00 0.00 H new ATOM 0 HB3 LYS A 33 5.372 10.205 2.359 1.00 0.00 H new ATOM 0 HG2 LYS A 33 3.717 9.186 0.319 1.00 0.00 H new ATOM 0 HG3 LYS A 33 2.688 9.168 1.738 1.00 0.00 H new ATOM 0 HD2 LYS A 33 2.367 11.339 0.799 1.00 0.00 H new ATOM 0 HD3 LYS A 33 3.445 11.608 2.155 1.00 0.00 H new ATOM 0 HE2 LYS A 33 5.412 11.568 0.634 1.00 0.00 H new ATOM 0 HE3 LYS A 33 4.373 11.217 -0.733 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 5.043 13.571 -0.484 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 3.366 13.324 -0.573 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 4.097 13.653 0.924 1.00 0.00 H new ATOM 482 N ILE A 34 4.739 6.210 2.550 1.00 0.00 N ATOM 483 CA ILE A 34 4.455 4.780 2.567 1.00 0.00 C ATOM 484 C ILE A 34 3.211 4.507 3.407 1.00 0.00 C ATOM 485 O ILE A 34 3.151 4.934 4.559 1.00 0.00 O ATOM 486 CB ILE A 34 5.683 4.049 3.129 1.00 0.00 C ATOM 487 CG1 ILE A 34 6.994 4.504 2.458 1.00 0.00 C ATOM 488 CG2 ILE A 34 5.505 2.526 3.056 1.00 0.00 C ATOM 489 CD1 ILE A 34 7.212 4.033 1.023 1.00 0.00 C ATOM 0 H ILE A 34 4.700 6.652 3.468 1.00 0.00 H new ATOM 0 HA ILE A 34 4.255 4.417 1.559 1.00 0.00 H new ATOM 0 HB ILE A 34 5.764 4.323 4.181 1.00 0.00 H new ATOM 0 HG12 ILE A 34 7.025 5.593 2.470 1.00 0.00 H new ATOM 0 HG13 ILE A 34 7.829 4.154 3.065 1.00 0.00 H new ATOM 0 HG21 ILE A 34 6.391 2.036 3.461 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.631 2.234 3.638 1.00 0.00 H new ATOM 0 HG23 ILE A 34 5.367 2.225 2.017 1.00 0.00 H new ATOM 0 HD11 ILE A 34 8.165 4.414 0.656 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.222 2.943 0.995 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.405 4.405 0.391 1.00 0.00 H new ATOM 501 N ILE A 35 2.231 3.793 2.838 1.00 0.00 N ATOM 502 CA ILE A 35 1.045 3.334 3.547 1.00 0.00 C ATOM 503 C ILE A 35 0.915 1.814 3.453 1.00 0.00 C ATOM 504 O ILE A 35 1.568 1.172 2.630 1.00 0.00 O ATOM 505 CB ILE A 35 -0.201 4.042 3.007 1.00 0.00 C ATOM 506 CG1 ILE A 35 -0.493 3.600 1.569 1.00 0.00 C ATOM 507 CG2 ILE A 35 -0.051 5.566 3.130 1.00 0.00 C ATOM 508 CD1 ILE A 35 -1.787 4.210 1.050 1.00 0.00 C ATOM 0 H ILE A 35 2.247 3.517 1.856 1.00 0.00 H new ATOM 0 HA ILE A 35 1.144 3.588 4.602 1.00 0.00 H new ATOM 0 HB ILE A 35 -1.062 3.754 3.611 1.00 0.00 H new ATOM 0 HG12 ILE A 35 0.334 3.893 0.922 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -0.560 2.513 1.528 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -0.946 6.052 2.741 1.00 0.00 H new ATOM 0 HG22 ILE A 35 0.082 5.835 4.178 1.00 0.00 H new ATOM 0 HG23 ILE A 35 0.817 5.893 2.558 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -1.963 3.875 0.028 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -2.617 3.895 1.683 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -1.709 5.297 1.067 1.00 0.00 H new ATOM 520 N SER A 36 0.004 1.258 4.257 1.00 0.00 N ATOM 521 CA SER A 36 -0.466 -0.108 4.151 1.00 0.00 C ATOM 522 C SER A 36 -1.392 -0.277 2.944 1.00 0.00 C ATOM 523 O SER A 36 -1.352 -1.304 2.270 1.00 0.00 O ATOM 524 CB SER A 36 -1.211 -0.442 5.444 1.00 0.00 C ATOM 525 OG SER A 36 -0.347 -0.309 6.553 1.00 0.00 O ATOM 0 H SER A 36 -0.435 1.771 5.021 1.00 0.00 H new ATOM 0 HA SER A 36 0.378 -0.783 4.008 1.00 0.00 H new ATOM 0 HB2 SER A 36 -2.068 0.221 5.560 1.00 0.00 H new ATOM 0 HB3 SER A 36 -1.599 -1.459 5.396 1.00 0.00 H new ATOM 0 HG SER A 36 -0.835 -0.524 7.375 1.00 0.00 H new ATOM 531 N GLY A 37 -2.233 0.734 2.699 1.00 0.00 N ATOM 532 CA GLY A 37 -3.293 0.721 1.699 1.00 0.00 C ATOM 533 C GLY A 37 -2.789 0.356 0.306 1.00 0.00 C ATOM 534 O GLY A 37 -1.781 0.886 -0.159 1.00 0.00 O ATOM 0 H GLY A 37 -2.188 1.614 3.214 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -4.061 0.009 2.000 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -3.765 1.703 1.664 1.00 0.00 H new ATOM 538 N SER A 38 -3.514 -0.556 -0.348 1.00 0.00 N ATOM 539 CA SER A 38 -3.208 -1.094 -1.659 1.00 0.00 C ATOM 540 C SER A 38 -3.021 0.021 -2.687 1.00 0.00 C ATOM 541 O SER A 38 -2.057 -0.006 -3.449 1.00 0.00 O ATOM 542 CB SER A 38 -4.343 -2.036 -2.065 1.00 0.00 C ATOM 543 OG SER A 38 -4.548 -3.008 -1.061 1.00 0.00 O ATOM 0 H SER A 38 -4.367 -0.952 0.047 1.00 0.00 H new ATOM 0 HA SER A 38 -2.267 -1.643 -1.621 1.00 0.00 H new ATOM 0 HB2 SER A 38 -5.259 -1.467 -2.224 1.00 0.00 H new ATOM 0 HB3 SER A 38 -4.102 -2.523 -3.010 1.00 0.00 H new ATOM 0 HG SER A 38 -5.277 -3.606 -1.328 1.00 0.00 H new ATOM 549 N THR A 39 -3.931 1.004 -2.679 1.00 0.00 N ATOM 550 CA THR A 39 -3.830 2.219 -3.474 1.00 0.00 C ATOM 551 C THR A 39 -3.578 3.424 -2.573 1.00 0.00 C ATOM 552 O THR A 39 -3.955 3.437 -1.402 1.00 0.00 O ATOM 553 CB THR A 39 -5.074 2.408 -4.350 1.00 0.00 C ATOM 554 OG1 THR A 39 -4.915 3.547 -5.171 1.00 0.00 O ATOM 555 CG2 THR A 39 -6.374 2.533 -3.547 1.00 0.00 C ATOM 0 H THR A 39 -4.773 0.969 -2.105 1.00 0.00 H new ATOM 0 HA THR A 39 -2.978 2.126 -4.147 1.00 0.00 H new ATOM 0 HB THR A 39 -5.164 1.507 -4.956 1.00 0.00 H new ATOM 0 HG1 THR A 39 -5.712 3.662 -5.729 1.00 0.00 H new ATOM 0 HG21 THR A 39 -7.213 2.664 -4.231 1.00 0.00 H new ATOM 0 HG22 THR A 39 -6.525 1.629 -2.957 1.00 0.00 H new ATOM 0 HG23 THR A 39 -6.310 3.394 -2.882 1.00 0.00 H new ATOM 563 N CYS A 40 -2.931 4.427 -3.164 1.00 0.00 N ATOM 564 CA CYS A 40 -2.536 5.686 -2.557 1.00 0.00 C ATOM 565 C CYS A 40 -3.591 6.756 -2.850 1.00 0.00 C ATOM 566 O CYS A 40 -4.395 6.579 -3.766 1.00 0.00 O ATOM 567 CB CYS A 40 -1.194 6.070 -3.180 1.00 0.00 C ATOM 568 SG CYS A 40 0.182 4.984 -2.743 1.00 0.00 S ATOM 0 H CYS A 40 -2.653 4.373 -4.144 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.447 5.597 -1.474 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.302 6.078 -4.265 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -0.946 7.087 -2.877 1.00 0.00 H new ATOM 573 N PRO A 41 -3.599 7.877 -2.109 1.00 0.00 N ATOM 574 CA PRO A 41 -4.502 8.987 -2.377 1.00 0.00 C ATOM 575 C PRO A 41 -4.198 9.655 -3.720 1.00 0.00 C ATOM 576 O PRO A 41 -3.150 9.434 -4.328 1.00 0.00 O ATOM 577 CB PRO A 41 -4.313 9.967 -1.218 1.00 0.00 C ATOM 578 CG PRO A 41 -2.876 9.693 -0.784 1.00 0.00 C ATOM 579 CD PRO A 41 -2.760 8.183 -0.959 1.00 0.00 C ATOM 0 HA PRO A 41 -5.534 8.642 -2.447 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -4.451 11.001 -1.534 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -5.023 9.783 -0.411 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -2.156 10.230 -1.402 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -2.699 9.997 0.248 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -1.727 7.883 -1.132 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -3.101 7.654 -0.069 1.00 0.00 H new ATOM 587 N SER A 42 -5.148 10.481 -4.169 1.00 0.00 N ATOM 588 CA SER A 42 -5.138 11.141 -5.467 1.00 0.00 C ATOM 589 C SER A 42 -3.981 12.130 -5.632 1.00 0.00 C ATOM 590 O SER A 42 -3.649 12.477 -6.764 1.00 0.00 O ATOM 591 CB SER A 42 -6.486 11.839 -5.676 1.00 0.00 C ATOM 592 OG SER A 42 -6.755 12.726 -4.608 1.00 0.00 O ATOM 0 H SER A 42 -5.972 10.713 -3.615 1.00 0.00 H new ATOM 0 HA SER A 42 -4.984 10.377 -6.229 1.00 0.00 H new ATOM 0 HB2 SER A 42 -6.476 12.387 -6.618 1.00 0.00 H new ATOM 0 HB3 SER A 42 -7.280 11.096 -5.748 1.00 0.00 H new ATOM 0 HG SER A 42 -7.618 13.165 -4.757 1.00 0.00 H new ATOM 598 N ASP A 43 -3.381 12.592 -4.527 1.00 0.00 N ATOM 599 CA ASP A 43 -2.267 13.528 -4.534 1.00 0.00 C ATOM 600 C ASP A 43 -0.904 12.827 -4.602 1.00 0.00 C ATOM 601 O ASP A 43 0.046 13.440 -5.086 1.00 0.00 O ATOM 602 CB ASP A 43 -2.383 14.504 -3.353 1.00 0.00 C ATOM 603 CG ASP A 43 -2.379 13.861 -1.968 1.00 0.00 C ATOM 604 OD1 ASP A 43 -2.499 12.620 -1.896 1.00 0.00 O ATOM 605 OD2 ASP A 43 -2.273 14.635 -0.993 1.00 0.00 O ATOM 0 H ASP A 43 -3.668 12.315 -3.588 1.00 0.00 H new ATOM 0 HA ASP A 43 -2.327 14.113 -5.452 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -1.557 15.213 -3.408 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -3.303 15.077 -3.466 1.00 0.00 H new ATOM 610 N TYR A 44 -0.796 11.558 -4.168 1.00 0.00 N ATOM 611 CA TYR A 44 0.434 10.772 -4.262 1.00 0.00 C ATOM 612 C TYR A 44 0.184 9.401 -4.909 1.00 0.00 C ATOM 613 O TYR A 44 0.562 8.381 -4.336 1.00 0.00 O ATOM 614 CB TYR A 44 1.040 10.604 -2.860 1.00 0.00 C ATOM 615 CG TYR A 44 1.034 11.848 -1.995 1.00 0.00 C ATOM 616 CD1 TYR A 44 1.665 13.022 -2.442 1.00 0.00 C ATOM 617 CD2 TYR A 44 0.311 11.861 -0.788 1.00 0.00 C ATOM 618 CE1 TYR A 44 1.532 14.215 -1.713 1.00 0.00 C ATOM 619 CE2 TYR A 44 0.214 13.043 -0.036 1.00 0.00 C ATOM 620 CZ TYR A 44 0.803 14.228 -0.511 1.00 0.00 C ATOM 621 OH TYR A 44 0.679 15.388 0.194 1.00 0.00 O ATOM 0 H TYR A 44 -1.570 11.051 -3.740 1.00 0.00 H new ATOM 0 HA TYR A 44 1.136 11.307 -4.902 1.00 0.00 H new ATOM 0 HB2 TYR A 44 0.494 9.817 -2.339 1.00 0.00 H new ATOM 0 HB3 TYR A 44 2.069 10.261 -2.966 1.00 0.00 H new ATOM 0 HD1 TYR A 44 2.253 13.006 -3.348 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -0.171 10.960 -0.439 1.00 0.00 H new ATOM 0 HE1 TYR A 44 1.990 15.123 -2.076 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -0.313 13.042 0.907 1.00 0.00 H new ATOM 0 HH TYR A 44 0.144 15.226 0.999 1.00 0.00 H new ATOM 631 N PRO A 45 -0.432 9.340 -6.100 1.00 0.00 N ATOM 632 CA PRO A 45 -0.915 8.097 -6.681 1.00 0.00 C ATOM 633 C PRO A 45 0.217 7.169 -7.133 1.00 0.00 C ATOM 634 O PRO A 45 0.029 5.951 -7.152 1.00 0.00 O ATOM 635 CB PRO A 45 -1.797 8.519 -7.860 1.00 0.00 C ATOM 636 CG PRO A 45 -1.185 9.849 -8.294 1.00 0.00 C ATOM 637 CD PRO A 45 -0.754 10.462 -6.964 1.00 0.00 C ATOM 0 HA PRO A 45 -1.465 7.515 -5.942 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -1.774 7.783 -8.664 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -2.839 8.633 -7.563 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -0.340 9.707 -8.968 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -1.907 10.477 -8.816 1.00 0.00 H new ATOM 0 HD2 PRO A 45 0.109 11.115 -7.095 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -1.552 11.069 -6.536 1.00 0.00 H new ATOM 645 N LYS A 46 1.371 7.729 -7.522 1.00 0.00 N ATOM 646 CA LYS A 46 2.428 6.979 -8.183 1.00 0.00 C ATOM 647 C LYS A 46 3.308 6.252 -7.166 1.00 0.00 C ATOM 648 O LYS A 46 4.420 5.863 -7.577 1.00 0.00 O ATOM 649 CB LYS A 46 3.267 7.908 -9.079 1.00 0.00 C ATOM 650 CG LYS A 46 2.455 8.715 -10.099 1.00 0.00 C ATOM 651 CD LYS A 46 1.547 7.833 -10.966 1.00 0.00 C ATOM 652 CE LYS A 46 1.024 8.592 -12.191 1.00 0.00 C ATOM 653 NZ LYS A 46 0.267 9.798 -11.815 1.00 0.00 N ATOM 654 OXT LYS A 46 2.881 6.072 -6.005 1.00 0.00 O ATOM 0 H LYS A 46 1.590 8.716 -7.383 1.00 0.00 H new ATOM 0 HA LYS A 46 1.964 6.222 -8.815 1.00 0.00 H new ATOM 0 HB2 LYS A 46 3.820 8.601 -8.445 1.00 0.00 H new ATOM 0 HB3 LYS A 46 4.003 7.308 -9.613 1.00 0.00 H new ATOM 0 HG2 LYS A 46 1.845 9.449 -9.572 1.00 0.00 H new ATOM 0 HG3 LYS A 46 3.137 9.270 -10.743 1.00 0.00 H new ATOM 0 HD2 LYS A 46 2.099 6.952 -11.292 1.00 0.00 H new ATOM 0 HD3 LYS A 46 0.706 7.480 -10.370 1.00 0.00 H new ATOM 0 HE2 LYS A 46 1.863 8.875 -12.827 1.00 0.00 H new ATOM 0 HE3 LYS A 46 0.386 7.933 -12.780 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -0.153 10.224 -12.666 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -0.488 9.540 -11.148 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 0.907 10.483 -11.365 1.00 0.00 H new