USER MOD reduce.3.24.130724 H: found=0, std=0, add=464, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 462 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 48 GLN : amide:sc= 1.71 K(o=2.9,f=-4.2!) USER MOD Set 1.2: A 49 THR OG1 : rot -40:sc= 1.18 USER MOD Set 2.1: A 19 GLN : amide:sc= 0.331 K(o=2,f=1.3) USER MOD Set 2.2: A 38 SER OG : rot 107:sc= 1.64 USER MOD Single : A 1 TRP N :NH3+ 142:sc= 0.0603 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= 0.653 K(o=0.65,f=-0.36) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ -112:sc= 0.509 (180deg=-0.094) USER MOD Single : A 18 LYS NZ :NH3+ -170:sc= -0.0217 (180deg=-0.16) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 119:sc= 1.89 USER MOD Single : A 24 TYR OH : rot 30:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0.0266 USER MOD Single : A 30 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0245) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 CYS SG : rot 180:sc= -0.0047 USER MOD Single : A 43 ASN : amide:sc= -0.413 K(o=-0.41,f=-4.2!) USER MOD Single : A 45 ASN : amide:sc= -0.382 X(o=-0.38,f=-0.67) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 12.545 -12.926 3.477 1.00 0.00 N ATOM 2 CA TRP A 1 12.128 -11.799 2.692 1.00 0.00 C ATOM 3 C TRP A 1 13.313 -10.855 2.528 1.00 0.00 C ATOM 4 O TRP A 1 14.157 -10.715 3.409 1.00 0.00 O ATOM 5 CB TRP A 1 10.897 -11.064 3.341 1.00 0.00 C ATOM 6 CG TRP A 1 10.403 -9.812 2.638 1.00 0.00 C ATOM 7 CD1 TRP A 1 9.594 -9.675 1.542 1.00 0.00 C ATOM 8 CD2 TRP A 1 10.826 -8.483 2.989 1.00 0.00 C ATOM 9 NE1 TRP A 1 9.452 -8.372 1.225 1.00 0.00 N ATOM 10 CE2 TRP A 1 10.244 -7.622 2.047 1.00 0.00 C ATOM 11 CE3 TRP A 1 11.651 -7.990 4.003 1.00 0.00 C ATOM 12 CZ2 TRP A 1 10.476 -6.266 2.081 1.00 0.00 C ATOM 13 CZ3 TRP A 1 11.844 -6.597 4.065 1.00 0.00 C ATOM 14 CH2 TRP A 1 11.252 -5.752 3.108 1.00 0.00 C ATOM 0 H1 TRP A 1 11.774 -13.208 4.116 1.00 0.00 H new ATOM 0 H2 TRP A 1 12.781 -13.719 2.847 1.00 0.00 H new ATOM 0 H3 TRP A 1 13.382 -12.668 4.038 1.00 0.00 H new ATOM 0 HA TRP A 1 11.799 -12.146 1.712 1.00 0.00 H new ATOM 0 HB2 TRP A 1 10.070 -11.771 3.398 1.00 0.00 H new ATOM 0 HB3 TRP A 1 11.160 -10.798 4.365 1.00 0.00 H new ATOM 0 HD1 TRP A 1 9.135 -10.494 1.008 1.00 0.00 H new ATOM 0 HE1 TRP A 1 8.849 -8.005 0.489 1.00 0.00 H new ATOM 0 HE3 TRP A 1 12.123 -8.653 4.713 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 10.062 -5.616 1.324 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 12.450 -6.174 4.852 1.00 0.00 H new ATOM 0 HH2 TRP A 1 11.405 -4.685 3.175 1.00 0.00 H new ATOM 25 N GLN A 2 13.337 -10.137 1.383 1.00 0.00 N ATOM 26 CA GLN A 2 14.220 -9.045 1.002 1.00 0.00 C ATOM 27 C GLN A 2 13.249 -8.243 0.152 1.00 0.00 C ATOM 28 O GLN A 2 12.324 -8.892 -0.343 1.00 0.00 O ATOM 29 CB GLN A 2 15.488 -9.482 0.207 1.00 0.00 C ATOM 30 CG GLN A 2 16.563 -10.227 1.042 1.00 0.00 C ATOM 31 CD GLN A 2 17.138 -9.346 2.150 1.00 0.00 C ATOM 32 OE1 GLN A 2 18.137 -8.661 1.974 1.00 0.00 O ATOM 33 NE2 GLN A 2 16.523 -9.344 3.348 1.00 0.00 N ATOM 0 H GLN A 2 12.668 -10.338 0.640 1.00 0.00 H new ATOM 0 HA GLN A 2 14.671 -8.520 1.844 1.00 0.00 H new ATOM 0 HB2 GLN A 2 15.178 -10.126 -0.616 1.00 0.00 H new ATOM 0 HB3 GLN A 2 15.943 -8.596 -0.236 1.00 0.00 H new ATOM 0 HG2 GLN A 2 16.124 -11.123 1.482 1.00 0.00 H new ATOM 0 HG3 GLN A 2 17.368 -10.556 0.385 1.00 0.00 H new ATOM 0 HE21 GLN A 2 15.690 -9.915 3.495 1.00 0.00 H new ATOM 0 HE22 GLN A 2 16.890 -8.772 4.109 1.00 0.00 H new ATOM 42 N PRO A 3 13.333 -6.913 -0.074 1.00 0.00 N ATOM 43 CA PRO A 3 12.247 -6.134 -0.663 1.00 0.00 C ATOM 44 C PRO A 3 12.142 -6.249 -2.196 1.00 0.00 C ATOM 45 O PRO A 3 13.132 -5.926 -2.856 1.00 0.00 O ATOM 46 CB PRO A 3 12.456 -4.682 -0.163 1.00 0.00 C ATOM 47 CG PRO A 3 13.718 -4.733 0.734 1.00 0.00 C ATOM 48 CD PRO A 3 14.398 -6.062 0.420 1.00 0.00 C ATOM 0 HA PRO A 3 11.282 -6.526 -0.343 1.00 0.00 H new ATOM 0 HB2 PRO A 3 12.595 -3.995 -0.998 1.00 0.00 H new ATOM 0 HB3 PRO A 3 11.590 -4.331 0.398 1.00 0.00 H new ATOM 0 HG2 PRO A 3 14.382 -3.895 0.523 1.00 0.00 H new ATOM 0 HG3 PRO A 3 13.451 -4.670 1.789 1.00 0.00 H new ATOM 0 HD2 PRO A 3 15.184 -5.938 -0.325 1.00 0.00 H new ATOM 0 HD3 PRO A 3 14.865 -6.487 1.308 1.00 0.00 H new ATOM 56 N PRO A 4 11.017 -6.765 -2.771 1.00 0.00 N ATOM 57 CA PRO A 4 10.838 -7.000 -4.204 1.00 0.00 C ATOM 58 C PRO A 4 10.271 -5.740 -4.882 1.00 0.00 C ATOM 59 O PRO A 4 11.016 -4.772 -5.005 1.00 0.00 O ATOM 60 CB PRO A 4 9.969 -8.306 -4.239 1.00 0.00 C ATOM 61 CG PRO A 4 10.031 -8.823 -2.783 1.00 0.00 C ATOM 62 CD PRO A 4 9.987 -7.486 -2.032 1.00 0.00 C ATOM 0 HA PRO A 4 11.743 -7.166 -4.788 1.00 0.00 H new ATOM 0 HB2 PRO A 4 8.944 -8.098 -4.547 1.00 0.00 H new ATOM 0 HB3 PRO A 4 10.371 -9.036 -4.941 1.00 0.00 H new ATOM 0 HG2 PRO A 4 9.191 -9.471 -2.533 1.00 0.00 H new ATOM 0 HG3 PRO A 4 10.941 -9.388 -2.578 1.00 0.00 H new ATOM 0 HD2 PRO A 4 9.012 -7.003 -2.092 1.00 0.00 H new ATOM 0 HD3 PRO A 4 10.226 -7.591 -0.974 1.00 0.00 H new ATOM 70 N TRP A 5 8.981 -5.714 -5.348 1.00 0.00 N ATOM 71 CA TRP A 5 8.336 -4.570 -6.022 1.00 0.00 C ATOM 72 C TRP A 5 7.648 -3.552 -5.113 1.00 0.00 C ATOM 73 O TRP A 5 8.118 -2.430 -4.917 1.00 0.00 O ATOM 74 CB TRP A 5 7.401 -4.937 -7.237 1.00 0.00 C ATOM 75 CG TRP A 5 6.349 -6.058 -7.203 1.00 0.00 C ATOM 76 CD1 TRP A 5 6.559 -7.356 -7.577 1.00 0.00 C ATOM 77 CD2 TRP A 5 4.909 -5.887 -7.199 1.00 0.00 C ATOM 78 NE1 TRP A 5 5.351 -7.998 -7.827 1.00 0.00 N ATOM 79 CE2 TRP A 5 4.334 -7.094 -7.657 1.00 0.00 C ATOM 80 CE3 TRP A 5 4.080 -4.837 -6.814 1.00 0.00 C ATOM 81 CZ2 TRP A 5 2.949 -7.229 -7.786 1.00 0.00 C ATOM 82 CZ3 TRP A 5 2.713 -4.951 -6.962 1.00 0.00 C ATOM 83 CH2 TRP A 5 2.144 -6.119 -7.464 1.00 0.00 C ATOM 0 H TRP A 5 8.358 -6.516 -5.256 1.00 0.00 H new ATOM 0 HA TRP A 5 9.217 -4.074 -6.430 1.00 0.00 H new ATOM 0 HB2 TRP A 5 6.865 -4.024 -7.495 1.00 0.00 H new ATOM 0 HB3 TRP A 5 8.063 -5.165 -8.072 1.00 0.00 H new ATOM 0 HD1 TRP A 5 7.530 -7.820 -7.666 1.00 0.00 H new ATOM 0 HE1 TRP A 5 5.240 -8.977 -8.092 1.00 0.00 H new ATOM 0 HE3 TRP A 5 4.506 -3.935 -6.400 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 2.509 -8.156 -8.122 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 2.076 -4.124 -6.685 1.00 0.00 H new ATOM 0 HH2 TRP A 5 1.075 -6.174 -7.608 1.00 0.00 H new ATOM 94 N TYR A 6 6.489 -3.976 -4.545 1.00 0.00 N ATOM 95 CA TYR A 6 5.449 -3.371 -3.691 1.00 0.00 C ATOM 96 C TYR A 6 5.860 -2.285 -2.730 1.00 0.00 C ATOM 97 O TYR A 6 5.302 -1.192 -2.697 1.00 0.00 O ATOM 98 CB TYR A 6 4.676 -4.513 -2.911 1.00 0.00 C ATOM 99 CG TYR A 6 4.927 -5.892 -3.484 1.00 0.00 C ATOM 100 CD1 TYR A 6 6.066 -6.596 -3.064 1.00 0.00 C ATOM 101 CD2 TYR A 6 4.023 -6.559 -4.324 1.00 0.00 C ATOM 102 CE1 TYR A 6 6.271 -7.920 -3.475 1.00 0.00 C ATOM 103 CE2 TYR A 6 4.210 -7.900 -4.701 1.00 0.00 C ATOM 104 CZ TYR A 6 5.345 -8.576 -4.282 1.00 0.00 C ATOM 105 OH TYR A 6 5.535 -9.921 -4.649 1.00 0.00 O ATOM 0 H TYR A 6 6.222 -4.945 -4.719 1.00 0.00 H new ATOM 0 HA TYR A 6 4.816 -2.841 -4.403 1.00 0.00 H new ATOM 0 HB2 TYR A 6 4.979 -4.500 -1.864 1.00 0.00 H new ATOM 0 HB3 TYR A 6 3.607 -4.304 -2.937 1.00 0.00 H new ATOM 0 HD1 TYR A 6 6.788 -6.115 -2.421 1.00 0.00 H new ATOM 0 HD2 TYR A 6 3.158 -6.027 -4.692 1.00 0.00 H new ATOM 0 HE1 TYR A 6 7.163 -8.441 -3.160 1.00 0.00 H new ATOM 0 HE2 TYR A 6 3.474 -8.400 -5.313 1.00 0.00 H new ATOM 0 HH TYR A 6 4.789 -10.215 -5.213 1.00 0.00 H new ATOM 115 N CYS A 7 6.925 -2.540 -1.942 1.00 0.00 N ATOM 116 CA CYS A 7 7.478 -1.697 -0.900 1.00 0.00 C ATOM 117 C CYS A 7 7.905 -0.317 -1.378 1.00 0.00 C ATOM 118 O CYS A 7 7.616 0.684 -0.731 1.00 0.00 O ATOM 119 CB CYS A 7 8.626 -2.454 -0.166 1.00 0.00 C ATOM 120 SG CYS A 7 8.296 -4.248 -0.164 1.00 0.00 S ATOM 0 H CYS A 7 7.449 -3.410 -2.037 1.00 0.00 H new ATOM 0 HA CYS A 7 6.675 -1.495 -0.191 1.00 0.00 H new ATOM 0 HB2 CYS A 7 9.577 -2.252 -0.658 1.00 0.00 H new ATOM 0 HB3 CYS A 7 8.714 -2.092 0.858 1.00 0.00 H new ATOM 125 N LYS A 8 8.535 -0.287 -2.586 1.00 0.00 N ATOM 126 CA LYS A 8 8.985 0.897 -3.289 1.00 0.00 C ATOM 127 C LYS A 8 8.052 1.199 -4.476 1.00 0.00 C ATOM 128 O LYS A 8 8.470 1.846 -5.436 1.00 0.00 O ATOM 129 CB LYS A 8 10.400 0.635 -3.897 1.00 0.00 C ATOM 130 CG LYS A 8 11.483 0.203 -2.902 1.00 0.00 C ATOM 131 CD LYS A 8 12.702 -0.428 -3.594 1.00 0.00 C ATOM 132 CE LYS A 8 13.589 0.565 -4.370 1.00 0.00 C ATOM 133 NZ LYS A 8 14.188 1.581 -3.467 1.00 0.00 N ATOM 0 H LYS A 8 8.742 -1.143 -3.101 1.00 0.00 H new ATOM 0 HA LYS A 8 8.996 1.725 -2.580 1.00 0.00 H new ATOM 0 HB2 LYS A 8 10.309 -0.135 -4.663 1.00 0.00 H new ATOM 0 HB3 LYS A 8 10.734 1.544 -4.397 1.00 0.00 H new ATOM 0 HG2 LYS A 8 11.806 1.068 -2.323 1.00 0.00 H new ATOM 0 HG3 LYS A 8 11.059 -0.512 -2.197 1.00 0.00 H new ATOM 0 HD2 LYS A 8 13.312 -0.927 -2.841 1.00 0.00 H new ATOM 0 HD3 LYS A 8 12.353 -1.197 -4.283 1.00 0.00 H new ATOM 0 HE2 LYS A 8 14.382 0.021 -4.884 1.00 0.00 H new ATOM 0 HE3 LYS A 8 12.995 1.063 -5.136 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 13.778 2.514 -3.673 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 13.990 1.327 -2.478 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 15.217 1.615 -3.616 1.00 0.00 H new ATOM 147 N GLU A 9 6.771 0.716 -4.490 1.00 0.00 N ATOM 148 CA GLU A 9 5.879 0.876 -5.640 1.00 0.00 C ATOM 149 C GLU A 9 5.010 2.128 -5.469 1.00 0.00 C ATOM 150 O GLU A 9 4.285 2.172 -4.471 1.00 0.00 O ATOM 151 CB GLU A 9 5.005 -0.380 -5.857 1.00 0.00 C ATOM 152 CG GLU A 9 4.354 -0.506 -7.262 1.00 0.00 C ATOM 153 CD GLU A 9 2.844 -0.580 -7.197 1.00 0.00 C ATOM 154 OE1 GLU A 9 2.200 0.416 -6.765 1.00 0.00 O ATOM 155 OE2 GLU A 9 2.322 -1.655 -7.582 1.00 0.00 O ATOM 0 H GLU A 9 6.351 0.215 -3.707 1.00 0.00 H new ATOM 0 HA GLU A 9 6.495 1.000 -6.531 1.00 0.00 H new ATOM 0 HB2 GLU A 9 5.618 -1.263 -5.679 1.00 0.00 H new ATOM 0 HB3 GLU A 9 4.214 -0.385 -5.107 1.00 0.00 H new ATOM 0 HG2 GLU A 9 4.647 0.348 -7.872 1.00 0.00 H new ATOM 0 HG3 GLU A 9 4.737 -1.398 -7.758 1.00 0.00 H new ATOM 162 N PRO A 10 4.991 3.133 -6.385 1.00 0.00 N ATOM 163 CA PRO A 10 4.441 4.473 -6.146 1.00 0.00 C ATOM 164 C PRO A 10 2.963 4.552 -5.756 1.00 0.00 C ATOM 165 O PRO A 10 2.116 4.053 -6.507 1.00 0.00 O ATOM 166 CB PRO A 10 4.739 5.250 -7.450 1.00 0.00 C ATOM 167 CG PRO A 10 6.015 4.583 -7.965 1.00 0.00 C ATOM 168 CD PRO A 10 5.748 3.111 -7.635 1.00 0.00 C ATOM 0 HA PRO A 10 4.912 4.897 -5.259 1.00 0.00 H new ATOM 0 HB2 PRO A 10 3.922 5.165 -8.166 1.00 0.00 H new ATOM 0 HB3 PRO A 10 4.887 6.313 -7.261 1.00 0.00 H new ATOM 0 HG2 PRO A 10 6.159 4.744 -9.033 1.00 0.00 H new ATOM 0 HG3 PRO A 10 6.906 4.960 -7.463 1.00 0.00 H new ATOM 0 HD2 PRO A 10 5.182 2.625 -8.430 1.00 0.00 H new ATOM 0 HD3 PRO A 10 6.680 2.557 -7.522 1.00 0.00 H new ATOM 176 N VAL A 11 2.667 5.204 -4.588 1.00 0.00 N ATOM 177 CA VAL A 11 1.325 5.381 -4.046 1.00 0.00 C ATOM 178 C VAL A 11 0.672 6.638 -4.589 1.00 0.00 C ATOM 179 O VAL A 11 1.214 7.737 -4.544 1.00 0.00 O ATOM 180 CB VAL A 11 1.191 5.267 -2.529 1.00 0.00 C ATOM 181 CG1 VAL A 11 2.021 6.318 -1.758 1.00 0.00 C ATOM 182 CG2 VAL A 11 -0.322 5.289 -2.159 1.00 0.00 C ATOM 0 H VAL A 11 3.389 5.622 -4.001 1.00 0.00 H new ATOM 0 HA VAL A 11 0.773 4.513 -4.408 1.00 0.00 H new ATOM 0 HB VAL A 11 1.619 4.316 -2.211 1.00 0.00 H new ATOM 0 HG11 VAL A 11 1.879 6.179 -0.686 1.00 0.00 H new ATOM 0 HG12 VAL A 11 3.076 6.199 -2.003 1.00 0.00 H new ATOM 0 HG13 VAL A 11 1.694 7.319 -2.041 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -0.433 5.208 -1.078 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -0.767 6.224 -2.501 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -0.826 4.450 -2.639 1.00 0.00 H new ATOM 192 N ARG A 12 -0.536 6.428 -5.140 1.00 0.00 N ATOM 193 CA ARG A 12 -1.383 7.369 -5.822 1.00 0.00 C ATOM 194 C ARG A 12 -2.828 7.248 -5.354 1.00 0.00 C ATOM 195 O ARG A 12 -3.342 6.126 -5.290 1.00 0.00 O ATOM 196 CB ARG A 12 -1.378 7.083 -7.323 1.00 0.00 C ATOM 197 CG ARG A 12 -0.031 7.455 -7.962 1.00 0.00 C ATOM 198 CD ARG A 12 -0.181 7.826 -9.425 1.00 0.00 C ATOM 199 NE ARG A 12 1.195 8.082 -10.047 1.00 0.00 N ATOM 200 CZ ARG A 12 1.669 7.387 -11.085 1.00 0.00 C ATOM 201 NH1 ARG A 12 1.048 6.328 -11.577 1.00 0.00 N ATOM 202 NH2 ARG A 12 2.791 7.787 -11.664 1.00 0.00 N ATOM 0 H ARG A 12 -0.966 5.504 -5.105 1.00 0.00 H new ATOM 0 HA ARG A 12 -0.998 8.365 -5.605 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -1.584 6.026 -7.494 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.178 7.645 -7.804 1.00 0.00 H new ATOM 0 HG2 ARG A 12 0.410 8.291 -7.419 1.00 0.00 H new ATOM 0 HG3 ARG A 12 0.659 6.616 -7.869 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -0.688 7.024 -9.962 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -0.803 8.716 -9.521 1.00 0.00 H new ATOM 0 HE ARG A 12 1.778 8.819 -9.650 1.00 0.00 H new ATOM 0 HH11 ARG A 12 0.171 6.013 -11.162 1.00 0.00 H new ATOM 0 HH12 ARG A 12 1.446 5.827 -12.371 1.00 0.00 H new ATOM 0 HH21 ARG A 12 3.278 8.613 -11.316 1.00 0.00 H new ATOM 0 HH22 ARG A 12 3.168 7.269 -12.458 1.00 0.00 H new ATOM 216 N ILE A 13 -3.493 8.419 -5.101 1.00 0.00 N ATOM 217 CA ILE A 13 -4.891 8.580 -4.733 1.00 0.00 C ATOM 218 C ILE A 13 -5.783 8.873 -5.935 1.00 0.00 C ATOM 219 O ILE A 13 -6.926 8.413 -5.991 1.00 0.00 O ATOM 220 CB ILE A 13 -5.100 9.568 -3.577 1.00 0.00 C ATOM 221 CG1 ILE A 13 -6.473 9.309 -2.945 1.00 0.00 C ATOM 222 CG2 ILE A 13 -4.985 11.061 -3.925 1.00 0.00 C ATOM 223 CD1 ILE A 13 -6.862 10.109 -1.689 1.00 0.00 C ATOM 0 H ILE A 13 -3.014 9.317 -5.159 1.00 0.00 H new ATOM 0 HA ILE A 13 -5.212 7.612 -4.348 1.00 0.00 H new ATOM 0 HB ILE A 13 -4.274 9.377 -2.892 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -7.230 9.497 -3.706 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -6.529 8.250 -2.695 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -5.152 11.658 -3.028 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -3.989 11.267 -4.318 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -5.732 11.318 -4.676 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -7.859 9.813 -1.363 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -6.145 9.907 -0.893 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -6.857 11.174 -1.920 1.00 0.00 H new ATOM 235 N GLY A 14 -5.291 9.707 -6.895 1.00 0.00 N ATOM 236 CA GLY A 14 -5.993 10.241 -8.091 1.00 0.00 C ATOM 237 C GLY A 14 -7.296 11.009 -7.847 1.00 0.00 C ATOM 238 O GLY A 14 -7.370 11.854 -6.958 1.00 0.00 O ATOM 0 H GLY A 14 -4.330 10.044 -6.847 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.306 10.900 -8.621 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -6.211 9.406 -8.757 1.00 0.00 H new ATOM 285 N LYS A 18 -15.172 8.345 -5.358 1.00 0.00 N ATOM 286 CA LYS A 18 -15.257 8.881 -4.014 1.00 0.00 C ATOM 287 C LYS A 18 -14.066 8.280 -3.316 1.00 0.00 C ATOM 288 O LYS A 18 -13.433 7.388 -3.867 1.00 0.00 O ATOM 289 CB LYS A 18 -16.598 8.549 -3.298 1.00 0.00 C ATOM 290 CG LYS A 18 -16.813 7.086 -2.887 1.00 0.00 C ATOM 291 CD LYS A 18 -18.214 6.800 -2.321 1.00 0.00 C ATOM 292 CE LYS A 18 -18.511 7.456 -0.963 1.00 0.00 C ATOM 293 NZ LYS A 18 -17.560 6.974 0.064 1.00 0.00 N ATOM 0 HA LYS A 18 -15.244 9.971 -4.010 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -16.669 9.168 -2.404 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -17.417 8.842 -3.955 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -16.644 6.446 -3.753 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -16.067 6.815 -2.140 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -18.957 7.140 -3.042 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -18.336 5.721 -2.221 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -18.440 8.540 -1.053 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -19.532 7.228 -0.658 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -17.874 7.291 1.004 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -17.524 5.935 0.043 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -16.613 7.357 -0.132 1.00 0.00 H new ATOM 307 N GLN A 19 -13.716 8.705 -2.075 1.00 0.00 N ATOM 308 CA GLN A 19 -12.533 8.231 -1.349 1.00 0.00 C ATOM 309 C GLN A 19 -12.885 7.053 -0.437 1.00 0.00 C ATOM 310 O GLN A 19 -13.593 7.196 0.556 1.00 0.00 O ATOM 311 CB GLN A 19 -11.752 9.372 -0.597 1.00 0.00 C ATOM 312 CG GLN A 19 -11.904 10.796 -1.194 1.00 0.00 C ATOM 313 CD GLN A 19 -11.430 10.874 -2.647 1.00 0.00 C ATOM 314 OE1 GLN A 19 -12.191 10.933 -3.603 1.00 0.00 O ATOM 315 NE2 GLN A 19 -10.105 10.868 -2.884 1.00 0.00 N ATOM 0 H GLN A 19 -14.260 9.393 -1.554 1.00 0.00 H new ATOM 0 HA GLN A 19 -11.831 7.869 -2.100 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -12.088 9.395 0.440 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -10.693 9.114 -0.584 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -12.949 11.100 -1.139 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -11.334 11.503 -0.591 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -9.448 10.819 -2.105 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -9.758 10.912 -3.842 1.00 0.00 H new ATOM 324 N PHE A 20 -12.420 5.838 -0.814 1.00 0.00 N ATOM 325 CA PHE A 20 -12.684 4.557 -0.159 1.00 0.00 C ATOM 326 C PHE A 20 -11.549 4.231 0.805 1.00 0.00 C ATOM 327 O PHE A 20 -10.437 4.710 0.603 1.00 0.00 O ATOM 328 CB PHE A 20 -12.801 3.422 -1.232 1.00 0.00 C ATOM 329 CG PHE A 20 -14.078 3.575 -2.042 1.00 0.00 C ATOM 330 CD1 PHE A 20 -15.315 3.105 -1.541 1.00 0.00 C ATOM 331 CD2 PHE A 20 -14.073 4.181 -3.323 1.00 0.00 C ATOM 332 CE1 PHE A 20 -16.488 3.203 -2.306 1.00 0.00 C ATOM 333 CE2 PHE A 20 -15.246 4.286 -4.082 1.00 0.00 C ATOM 334 CZ PHE A 20 -16.447 3.777 -3.581 1.00 0.00 C ATOM 0 H PHE A 20 -11.818 5.732 -1.630 1.00 0.00 H new ATOM 0 HA PHE A 20 -13.621 4.626 0.393 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -11.938 3.453 -1.897 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -12.791 2.449 -0.741 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -15.357 2.664 -0.556 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -13.147 4.569 -3.722 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -17.423 2.835 -1.910 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -15.222 4.759 -5.052 1.00 0.00 H new ATOM 0 HZ PHE A 20 -17.345 3.827 -4.179 1.00 0.00 H new ATOM 344 N SER A 21 -11.793 3.403 1.867 1.00 0.00 N ATOM 345 CA SER A 21 -10.837 2.996 2.918 1.00 0.00 C ATOM 346 C SER A 21 -9.747 2.030 2.441 1.00 0.00 C ATOM 347 O SER A 21 -10.022 0.902 2.035 1.00 0.00 O ATOM 348 CB SER A 21 -11.585 2.355 4.145 1.00 0.00 C ATOM 349 OG SER A 21 -10.763 2.174 5.303 1.00 0.00 O ATOM 0 H SER A 21 -12.713 2.986 2.010 1.00 0.00 H new ATOM 0 HA SER A 21 -10.339 3.920 3.212 1.00 0.00 H new ATOM 0 HB2 SER A 21 -12.433 2.987 4.410 1.00 0.00 H new ATOM 0 HB3 SER A 21 -11.989 1.388 3.845 1.00 0.00 H new ATOM 0 HG SER A 21 -11.295 1.774 6.022 1.00 0.00 H new ATOM 355 N SER A 22 -8.473 2.483 2.495 1.00 0.00 N ATOM 356 CA SER A 22 -7.336 1.723 1.979 1.00 0.00 C ATOM 357 C SER A 22 -6.071 1.814 2.817 1.00 0.00 C ATOM 358 O SER A 22 -5.939 2.651 3.708 1.00 0.00 O ATOM 359 CB SER A 22 -6.981 2.268 0.571 1.00 0.00 C ATOM 360 OG SER A 22 -6.760 3.673 0.637 1.00 0.00 O ATOM 0 H SER A 22 -8.216 3.384 2.898 1.00 0.00 H new ATOM 0 HA SER A 22 -7.653 0.680 1.983 1.00 0.00 H new ATOM 0 HB2 SER A 22 -6.089 1.768 0.192 1.00 0.00 H new ATOM 0 HB3 SER A 22 -7.789 2.051 -0.127 1.00 0.00 H new ATOM 0 HG SER A 22 -5.843 3.873 0.356 1.00 0.00 H new ATOM 366 N PHE A 23 -5.094 0.962 2.427 1.00 0.00 N ATOM 367 CA PHE A 23 -3.739 0.807 2.967 1.00 0.00 C ATOM 368 C PHE A 23 -2.686 0.684 1.848 1.00 0.00 C ATOM 369 O PHE A 23 -2.996 0.291 0.719 1.00 0.00 O ATOM 370 CB PHE A 23 -3.611 -0.460 3.885 1.00 0.00 C ATOM 371 CG PHE A 23 -4.366 -0.306 5.188 1.00 0.00 C ATOM 372 CD1 PHE A 23 -5.745 -0.581 5.300 1.00 0.00 C ATOM 373 CD2 PHE A 23 -3.674 0.074 6.351 1.00 0.00 C ATOM 374 CE1 PHE A 23 -6.410 -0.474 6.533 1.00 0.00 C ATOM 375 CE2 PHE A 23 -4.327 0.201 7.585 1.00 0.00 C ATOM 376 CZ PHE A 23 -5.699 -0.077 7.675 1.00 0.00 C ATOM 0 H PHE A 23 -5.257 0.312 1.658 1.00 0.00 H new ATOM 0 HA PHE A 23 -3.556 1.707 3.554 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -3.988 -1.332 3.351 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -2.558 -0.647 4.098 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -6.299 -0.879 4.422 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -2.614 0.273 6.293 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -7.465 -0.697 6.601 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -3.777 0.511 8.461 1.00 0.00 H new ATOM 0 HZ PHE A 23 -6.208 0.015 8.623 1.00 0.00 H new ATOM 386 N TYR A 24 -1.396 0.995 2.182 1.00 0.00 N ATOM 387 CA TYR A 24 -0.214 0.875 1.311 1.00 0.00 C ATOM 388 C TYR A 24 1.044 0.520 2.139 1.00 0.00 C ATOM 389 O TYR A 24 1.096 0.855 3.325 1.00 0.00 O ATOM 390 CB TYR A 24 0.012 2.137 0.387 1.00 0.00 C ATOM 391 CG TYR A 24 0.601 3.388 1.034 1.00 0.00 C ATOM 392 CD1 TYR A 24 -0.193 4.311 1.742 1.00 0.00 C ATOM 393 CD2 TYR A 24 1.982 3.663 0.906 1.00 0.00 C ATOM 394 CE1 TYR A 24 0.368 5.477 2.297 1.00 0.00 C ATOM 395 CE2 TYR A 24 2.558 4.801 1.502 1.00 0.00 C ATOM 396 CZ TYR A 24 1.748 5.719 2.174 1.00 0.00 C ATOM 397 OH TYR A 24 2.338 6.895 2.691 1.00 0.00 O ATOM 0 H TYR A 24 -1.156 1.350 3.108 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.409 0.051 0.625 1.00 0.00 H new ATOM 0 HB2 TYR A 24 0.668 1.841 -0.432 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -0.947 2.407 -0.055 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -1.250 4.121 1.861 1.00 0.00 H new ATOM 0 HD2 TYR A 24 2.607 2.987 0.340 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -0.261 6.185 2.817 1.00 0.00 H new ATOM 0 HE2 TYR A 24 3.624 4.964 1.440 1.00 0.00 H new ATOM 0 HH TYR A 24 1.832 7.198 3.473 1.00 0.00 H new ATOM 407 N PHE A 25 2.112 -0.109 1.542 1.00 0.00 N ATOM 408 CA PHE A 25 3.393 -0.332 2.213 1.00 0.00 C ATOM 409 C PHE A 25 4.296 0.836 1.815 1.00 0.00 C ATOM 410 O PHE A 25 4.424 1.181 0.638 1.00 0.00 O ATOM 411 CB PHE A 25 4.050 -1.722 1.883 1.00 0.00 C ATOM 412 CG PHE A 25 4.950 -2.193 3.012 1.00 0.00 C ATOM 413 CD1 PHE A 25 6.275 -1.736 3.155 1.00 0.00 C ATOM 414 CD2 PHE A 25 4.491 -3.150 3.940 1.00 0.00 C ATOM 415 CE1 PHE A 25 7.074 -2.195 4.214 1.00 0.00 C ATOM 416 CE2 PHE A 25 5.252 -3.567 5.031 1.00 0.00 C ATOM 417 CZ PHE A 25 6.553 -3.076 5.166 1.00 0.00 C ATOM 0 H PHE A 25 2.085 -0.465 0.586 1.00 0.00 H new ATOM 0 HA PHE A 25 3.239 -0.370 3.291 1.00 0.00 H new ATOM 0 HB2 PHE A 25 3.269 -2.462 1.705 1.00 0.00 H new ATOM 0 HB3 PHE A 25 4.629 -1.643 0.963 1.00 0.00 H new ATOM 0 HD1 PHE A 25 6.678 -1.028 2.446 1.00 0.00 H new ATOM 0 HD2 PHE A 25 3.509 -3.578 3.800 1.00 0.00 H new ATOM 0 HE1 PHE A 25 8.099 -1.865 4.294 1.00 0.00 H new ATOM 0 HE2 PHE A 25 4.844 -4.255 5.757 1.00 0.00 H new ATOM 0 HZ PHE A 25 7.158 -3.378 6.008 1.00 0.00 H new ATOM 427 N LYS A 26 4.891 1.484 2.836 1.00 0.00 N ATOM 428 CA LYS A 26 5.723 2.639 2.747 1.00 0.00 C ATOM 429 C LYS A 26 7.150 2.213 3.013 1.00 0.00 C ATOM 430 O LYS A 26 7.485 1.800 4.125 1.00 0.00 O ATOM 431 CB LYS A 26 5.172 3.570 3.826 1.00 0.00 C ATOM 432 CG LYS A 26 5.884 4.859 4.186 1.00 0.00 C ATOM 433 CD LYS A 26 5.925 6.033 3.216 1.00 0.00 C ATOM 434 CE LYS A 26 6.925 5.851 2.092 1.00 0.00 C ATOM 435 NZ LYS A 26 6.837 6.947 1.106 1.00 0.00 N ATOM 0 H LYS A 26 4.777 1.170 3.800 1.00 0.00 H new ATOM 0 HA LYS A 26 5.724 3.135 1.776 1.00 0.00 H new ATOM 0 HB2 LYS A 26 4.158 3.838 3.528 1.00 0.00 H new ATOM 0 HB3 LYS A 26 5.091 2.984 4.742 1.00 0.00 H new ATOM 0 HG2 LYS A 26 5.435 5.224 5.109 1.00 0.00 H new ATOM 0 HG3 LYS A 26 6.917 4.599 4.415 1.00 0.00 H new ATOM 0 HD2 LYS A 26 4.932 6.177 2.789 1.00 0.00 H new ATOM 0 HD3 LYS A 26 6.170 6.941 3.767 1.00 0.00 H new ATOM 0 HE2 LYS A 26 7.933 5.811 2.504 1.00 0.00 H new ATOM 0 HE3 LYS A 26 6.746 4.898 1.595 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 7.535 6.791 0.351 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 5.882 6.969 0.696 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 7.033 7.854 1.576 1.00 0.00 H new ATOM 449 N TRP A 27 8.019 2.313 1.973 1.00 0.00 N ATOM 450 CA TRP A 27 9.434 1.962 1.878 1.00 0.00 C ATOM 451 C TRP A 27 10.373 2.470 2.972 1.00 0.00 C ATOM 452 O TRP A 27 11.078 1.695 3.615 1.00 0.00 O ATOM 453 CB TRP A 27 9.913 2.414 0.452 1.00 0.00 C ATOM 454 CG TRP A 27 11.379 2.445 0.107 1.00 0.00 C ATOM 455 CD1 TRP A 27 12.118 3.482 -0.355 1.00 0.00 C ATOM 456 CD2 TRP A 27 12.260 1.329 0.243 1.00 0.00 C ATOM 457 NE1 TRP A 27 13.428 3.092 -0.492 1.00 0.00 N ATOM 458 CE2 TRP A 27 13.541 1.769 -0.127 1.00 0.00 C ATOM 459 CE3 TRP A 27 12.025 0.026 0.635 1.00 0.00 C ATOM 460 CZ2 TRP A 27 14.631 0.904 -0.099 1.00 0.00 C ATOM 461 CZ3 TRP A 27 13.110 -0.854 0.678 1.00 0.00 C ATOM 462 CH2 TRP A 27 14.404 -0.423 0.315 1.00 0.00 C ATOM 0 H TRP A 27 7.690 2.688 1.083 1.00 0.00 H new ATOM 0 HA TRP A 27 9.496 0.885 2.037 1.00 0.00 H new ATOM 0 HB2 TRP A 27 9.427 1.760 -0.272 1.00 0.00 H new ATOM 0 HB3 TRP A 27 9.523 3.418 0.286 1.00 0.00 H new ATOM 0 HD1 TRP A 27 11.735 4.466 -0.581 1.00 0.00 H new ATOM 0 HE1 TRP A 27 14.193 3.686 -0.812 1.00 0.00 H new ATOM 0 HE3 TRP A 27 11.031 -0.304 0.901 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 15.617 1.239 -0.385 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 12.956 -1.876 0.993 1.00 0.00 H new ATOM 0 HH2 TRP A 27 15.229 -1.118 0.355 1.00 0.00 H new ATOM 473 N THR A 28 10.392 3.811 3.185 1.00 0.00 N ATOM 474 CA THR A 28 11.230 4.523 4.148 1.00 0.00 C ATOM 475 C THR A 28 10.729 4.418 5.585 1.00 0.00 C ATOM 476 O THR A 28 11.479 4.688 6.518 1.00 0.00 O ATOM 477 CB THR A 28 11.470 5.988 3.753 1.00 0.00 C ATOM 478 OG1 THR A 28 10.303 6.568 3.173 1.00 0.00 O ATOM 479 CG2 THR A 28 12.571 6.019 2.679 1.00 0.00 C ATOM 0 H THR A 28 9.790 4.443 2.658 1.00 0.00 H new ATOM 0 HA THR A 28 12.191 4.010 4.114 1.00 0.00 H new ATOM 0 HB THR A 28 11.743 6.545 4.649 1.00 0.00 H new ATOM 0 HG1 THR A 28 10.486 7.501 2.934 1.00 0.00 H new ATOM 0 HG21 THR A 28 12.760 7.050 2.381 1.00 0.00 H new ATOM 0 HG22 THR A 28 13.485 5.584 3.083 1.00 0.00 H new ATOM 0 HG23 THR A 28 12.249 5.444 1.811 1.00 0.00 H new ATOM 487 N ALA A 29 9.458 3.974 5.797 1.00 0.00 N ATOM 488 CA ALA A 29 8.885 3.710 7.117 1.00 0.00 C ATOM 489 C ALA A 29 9.155 2.281 7.574 1.00 0.00 C ATOM 490 O ALA A 29 9.382 2.027 8.755 1.00 0.00 O ATOM 491 CB ALA A 29 7.353 3.942 7.128 1.00 0.00 C ATOM 0 H ALA A 29 8.806 3.792 5.034 1.00 0.00 H new ATOM 0 HA ALA A 29 9.368 4.408 7.801 1.00 0.00 H new ATOM 0 HB1 ALA A 29 6.961 3.737 8.124 1.00 0.00 H new ATOM 0 HB2 ALA A 29 7.140 4.977 6.860 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.879 3.276 6.407 1.00 0.00 H new ATOM 497 N LYS A 30 9.082 1.310 6.608 1.00 0.00 N ATOM 498 CA LYS A 30 9.284 -0.136 6.790 1.00 0.00 C ATOM 499 C LYS A 30 8.106 -0.812 7.490 1.00 0.00 C ATOM 500 O LYS A 30 8.214 -1.880 8.086 1.00 0.00 O ATOM 501 CB LYS A 30 10.660 -0.522 7.412 1.00 0.00 C ATOM 502 CG LYS A 30 11.804 -0.372 6.402 1.00 0.00 C ATOM 503 CD LYS A 30 11.890 -1.563 5.433 1.00 0.00 C ATOM 504 CE LYS A 30 13.060 -1.480 4.448 1.00 0.00 C ATOM 505 NZ LYS A 30 13.221 -2.772 3.730 1.00 0.00 N ATOM 0 H LYS A 30 8.869 1.545 5.638 1.00 0.00 H new ATOM 0 HA LYS A 30 9.319 -0.540 5.778 1.00 0.00 H new ATOM 0 HB2 LYS A 30 10.856 0.108 8.280 1.00 0.00 H new ATOM 0 HB3 LYS A 30 10.622 -1.552 7.768 1.00 0.00 H new ATOM 0 HG2 LYS A 30 11.664 0.547 5.833 1.00 0.00 H new ATOM 0 HG3 LYS A 30 12.748 -0.274 6.938 1.00 0.00 H new ATOM 0 HD2 LYS A 30 11.979 -2.483 6.011 1.00 0.00 H new ATOM 0 HD3 LYS A 30 10.959 -1.629 4.871 1.00 0.00 H new ATOM 0 HE2 LYS A 30 12.885 -0.677 3.732 1.00 0.00 H new ATOM 0 HE3 LYS A 30 13.978 -1.236 4.983 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 14.068 -2.731 3.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 13.324 -3.543 4.421 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 12.384 -2.947 3.138 1.00 0.00 H new ATOM 519 N LYS A 31 6.935 -0.142 7.421 1.00 0.00 N ATOM 520 CA LYS A 31 5.705 -0.487 8.078 1.00 0.00 C ATOM 521 C LYS A 31 4.575 -0.037 7.168 1.00 0.00 C ATOM 522 O LYS A 31 4.775 0.729 6.217 1.00 0.00 O ATOM 523 CB LYS A 31 5.718 0.263 9.444 1.00 0.00 C ATOM 524 CG LYS A 31 4.609 0.003 10.481 1.00 0.00 C ATOM 525 CD LYS A 31 4.941 0.653 11.837 1.00 0.00 C ATOM 526 CE LYS A 31 4.944 2.192 11.820 1.00 0.00 C ATOM 527 NZ LYS A 31 5.398 2.720 13.121 1.00 0.00 N ATOM 0 H LYS A 31 6.843 0.706 6.862 1.00 0.00 H new ATOM 0 HA LYS A 31 5.579 -1.553 8.266 1.00 0.00 H new ATOM 0 HB2 LYS A 31 6.670 0.040 9.926 1.00 0.00 H new ATOM 0 HB3 LYS A 31 5.713 1.331 9.226 1.00 0.00 H new ATOM 0 HG2 LYS A 31 3.663 0.396 10.110 1.00 0.00 H new ATOM 0 HG3 LYS A 31 4.478 -1.071 10.613 1.00 0.00 H new ATOM 0 HD2 LYS A 31 4.217 0.311 12.577 1.00 0.00 H new ATOM 0 HD3 LYS A 31 5.920 0.303 12.164 1.00 0.00 H new ATOM 0 HE2 LYS A 31 5.598 2.552 11.026 1.00 0.00 H new ATOM 0 HE3 LYS A 31 3.942 2.562 11.600 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 5.395 3.760 13.094 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 4.758 2.391 13.872 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 6.362 2.382 13.316 1.00 0.00 H new ATOM 541 N CYS A 32 3.331 -0.505 7.459 1.00 0.00 N ATOM 542 CA CYS A 32 2.097 -0.174 6.744 1.00 0.00 C ATOM 543 C CYS A 32 1.383 1.032 7.333 1.00 0.00 C ATOM 544 O CYS A 32 1.376 1.238 8.548 1.00 0.00 O ATOM 545 CB CYS A 32 1.123 -1.386 6.757 1.00 0.00 C ATOM 546 SG CYS A 32 1.948 -2.727 5.913 1.00 0.00 S ATOM 0 H CYS A 32 3.169 -1.149 8.233 1.00 0.00 H new ATOM 0 HA CYS A 32 2.389 0.071 5.723 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.873 -1.669 7.780 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.187 -1.134 6.258 1.00 0.00 H new ATOM 551 N LEU A 33 0.753 1.834 6.433 1.00 0.00 N ATOM 552 CA LEU A 33 -0.013 3.036 6.722 1.00 0.00 C ATOM 553 C LEU A 33 -1.354 2.981 5.980 1.00 0.00 C ATOM 554 O LEU A 33 -1.405 2.380 4.902 1.00 0.00 O ATOM 555 CB LEU A 33 0.718 4.312 6.186 1.00 0.00 C ATOM 556 CG LEU A 33 2.122 4.573 6.753 1.00 0.00 C ATOM 557 CD1 LEU A 33 2.718 5.801 6.063 1.00 0.00 C ATOM 558 CD2 LEU A 33 2.110 4.773 8.274 1.00 0.00 C ATOM 0 H LEU A 33 0.779 1.631 5.434 1.00 0.00 H new ATOM 0 HA LEU A 33 -0.139 3.086 7.804 1.00 0.00 H new ATOM 0 HB2 LEU A 33 0.795 4.234 5.102 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.095 5.180 6.400 1.00 0.00 H new ATOM 0 HG LEU A 33 2.735 3.693 6.556 1.00 0.00 H new ATOM 0 HD11 LEU A 33 3.715 5.993 6.460 1.00 0.00 H new ATOM 0 HD12 LEU A 33 2.783 5.620 4.990 1.00 0.00 H new ATOM 0 HD13 LEU A 33 2.081 6.666 6.247 1.00 0.00 H new ATOM 0 HD21 LEU A 33 3.126 4.954 8.625 1.00 0.00 H new ATOM 0 HD22 LEU A 33 1.482 5.628 8.524 1.00 0.00 H new ATOM 0 HD23 LEU A 33 1.714 3.879 8.755 1.00 0.00 H new ATOM 570 N PRO A 34 -2.463 3.564 6.488 1.00 0.00 N ATOM 571 CA PRO A 34 -3.698 3.806 5.738 1.00 0.00 C ATOM 572 C PRO A 34 -3.624 5.103 4.938 1.00 0.00 C ATOM 573 O PRO A 34 -2.977 6.086 5.310 1.00 0.00 O ATOM 574 CB PRO A 34 -4.742 3.924 6.870 1.00 0.00 C ATOM 575 CG PRO A 34 -3.983 4.599 8.033 1.00 0.00 C ATOM 576 CD PRO A 34 -2.523 4.150 7.828 1.00 0.00 C ATOM 0 HA PRO A 34 -3.918 3.031 5.004 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -5.599 4.520 6.558 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -5.123 2.945 7.161 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -4.077 5.684 7.996 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -4.368 4.279 9.001 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -1.840 4.995 7.915 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -2.229 3.423 8.585 1.00 0.00 H new ATOM 584 N PHE A 35 -4.392 5.081 3.838 1.00 0.00 N ATOM 585 CA PHE A 35 -4.661 6.247 3.018 1.00 0.00 C ATOM 586 C PHE A 35 -6.139 6.130 2.682 1.00 0.00 C ATOM 587 O PHE A 35 -6.913 5.467 3.371 1.00 0.00 O ATOM 588 CB PHE A 35 -3.615 6.537 1.852 1.00 0.00 C ATOM 589 CG PHE A 35 -3.737 5.835 0.509 1.00 0.00 C ATOM 590 CD1 PHE A 35 -3.767 4.430 0.431 1.00 0.00 C ATOM 591 CD2 PHE A 35 -3.791 6.575 -0.712 1.00 0.00 C ATOM 592 CE1 PHE A 35 -3.958 3.785 -0.790 1.00 0.00 C ATOM 593 CE2 PHE A 35 -4.016 5.925 -1.943 1.00 0.00 C ATOM 594 CZ PHE A 35 -4.197 4.539 -1.944 1.00 0.00 C ATOM 0 H PHE A 35 -4.846 4.233 3.497 1.00 0.00 H new ATOM 0 HA PHE A 35 -4.486 7.188 3.540 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -3.641 7.609 1.657 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -2.624 6.308 2.245 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -3.640 3.844 1.329 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -3.658 7.647 -0.692 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -3.922 2.707 -0.845 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -4.048 6.486 -2.865 1.00 0.00 H new ATOM 0 HZ PHE A 35 -4.525 4.044 -2.846 1.00 0.00 H new ATOM 604 N LEU A 36 -6.585 6.746 1.586 1.00 0.00 N ATOM 605 CA LEU A 36 -7.939 6.664 1.095 1.00 0.00 C ATOM 606 C LEU A 36 -7.671 6.598 -0.381 1.00 0.00 C ATOM 607 O LEU A 36 -6.663 7.145 -0.812 1.00 0.00 O ATOM 608 CB LEU A 36 -8.767 7.948 1.411 1.00 0.00 C ATOM 609 CG LEU A 36 -9.264 8.102 2.857 1.00 0.00 C ATOM 610 CD1 LEU A 36 -9.837 9.512 3.102 1.00 0.00 C ATOM 611 CD2 LEU A 36 -10.321 7.034 3.169 1.00 0.00 C ATOM 0 H LEU A 36 -5.985 7.332 1.005 1.00 0.00 H new ATOM 0 HA LEU A 36 -8.514 5.845 1.526 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -8.157 8.817 1.165 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -9.632 7.968 0.748 1.00 0.00 H new ATOM 0 HG LEU A 36 -8.413 7.965 3.525 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -10.181 9.591 4.133 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -9.062 10.256 2.920 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -10.674 9.687 2.426 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -10.666 7.153 4.196 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -11.164 7.147 2.488 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -9.884 6.043 3.045 1.00 0.00 H new ATOM 623 N PHE A 37 -8.505 5.917 -1.177 1.00 0.00 N ATOM 624 CA PHE A 37 -8.325 5.752 -2.613 1.00 0.00 C ATOM 625 C PHE A 37 -9.571 6.255 -3.353 1.00 0.00 C ATOM 626 O PHE A 37 -10.693 5.955 -2.953 1.00 0.00 O ATOM 627 CB PHE A 37 -7.884 4.265 -2.802 1.00 0.00 C ATOM 628 CG PHE A 37 -8.041 3.626 -4.155 1.00 0.00 C ATOM 629 CD1 PHE A 37 -9.313 3.281 -4.651 1.00 0.00 C ATOM 630 CD2 PHE A 37 -6.907 3.262 -4.891 1.00 0.00 C ATOM 631 CE1 PHE A 37 -9.442 2.652 -5.893 1.00 0.00 C ATOM 632 CE2 PHE A 37 -7.037 2.593 -6.117 1.00 0.00 C ATOM 633 CZ PHE A 37 -8.303 2.320 -6.632 1.00 0.00 C ATOM 0 H PHE A 37 -9.344 5.456 -0.824 1.00 0.00 H new ATOM 0 HA PHE A 37 -7.545 6.361 -3.069 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -6.832 4.196 -2.525 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -8.443 3.662 -2.086 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -10.195 3.504 -4.068 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -5.924 3.498 -4.512 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -10.423 2.422 -6.282 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -6.156 2.289 -6.662 1.00 0.00 H new ATOM 0 HZ PHE A 37 -8.404 1.853 -7.600 1.00 0.00 H new ATOM 643 N SER A 38 -9.397 7.033 -4.466 1.00 0.00 N ATOM 644 CA SER A 38 -10.490 7.642 -5.230 1.00 0.00 C ATOM 645 C SER A 38 -11.273 6.792 -6.226 1.00 0.00 C ATOM 646 O SER A 38 -12.269 7.275 -6.755 1.00 0.00 O ATOM 647 CB SER A 38 -10.048 8.890 -6.042 1.00 0.00 C ATOM 648 OG SER A 38 -9.135 9.694 -5.304 1.00 0.00 O ATOM 0 H SER A 38 -8.475 7.246 -4.847 1.00 0.00 H new ATOM 0 HA SER A 38 -11.152 7.858 -4.392 1.00 0.00 H new ATOM 0 HB2 SER A 38 -9.583 8.573 -6.975 1.00 0.00 H new ATOM 0 HB3 SER A 38 -10.924 9.482 -6.307 1.00 0.00 H new ATOM 0 HG SER A 38 -8.235 9.594 -5.678 1.00 0.00 H new ATOM 654 N GLY A 39 -10.859 5.550 -6.588 1.00 0.00 N ATOM 655 CA GLY A 39 -11.606 4.755 -7.586 1.00 0.00 C ATOM 656 C GLY A 39 -10.759 4.205 -8.708 1.00 0.00 C ATOM 657 O GLY A 39 -10.684 3.000 -8.929 1.00 0.00 O ATOM 0 H GLY A 39 -10.031 5.089 -6.211 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -12.097 3.925 -7.077 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -12.393 5.377 -8.013 1.00 0.00 H new ATOM 661 N CYS A 40 -10.092 5.104 -9.462 1.00 0.00 N ATOM 662 CA CYS A 40 -9.236 4.795 -10.593 1.00 0.00 C ATOM 663 C CYS A 40 -8.089 5.792 -10.563 1.00 0.00 C ATOM 664 O CYS A 40 -7.846 6.549 -11.497 1.00 0.00 O ATOM 665 CB CYS A 40 -10.008 4.731 -11.959 1.00 0.00 C ATOM 666 SG CYS A 40 -10.814 6.255 -12.597 1.00 0.00 S ATOM 0 H CYS A 40 -10.148 6.106 -9.279 1.00 0.00 H new ATOM 0 HA CYS A 40 -8.837 3.784 -10.506 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -9.306 4.387 -12.718 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -10.778 3.965 -11.867 1.00 0.00 H new ATOM 0 HG CYS A 40 -11.394 5.997 -13.732 1.00 0.00 H new ATOM 671 N GLY A 41 -7.370 5.810 -9.414 1.00 0.00 N ATOM 672 CA GLY A 41 -6.256 6.700 -9.125 1.00 0.00 C ATOM 673 C GLY A 41 -5.031 5.905 -8.835 1.00 0.00 C ATOM 674 O GLY A 41 -3.965 6.158 -9.380 1.00 0.00 O ATOM 0 H GLY A 41 -7.571 5.173 -8.643 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -6.078 7.361 -9.973 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -6.498 7.334 -8.272 1.00 0.00 H new ATOM 678 N GLY A 42 -5.167 4.883 -7.947 1.00 0.00 N ATOM 679 CA GLY A 42 -4.098 3.964 -7.584 1.00 0.00 C ATOM 680 C GLY A 42 -3.877 2.797 -8.523 1.00 0.00 C ATOM 681 O GLY A 42 -4.788 2.355 -9.221 1.00 0.00 O ATOM 0 H GLY A 42 -6.045 4.687 -7.466 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -3.169 4.529 -7.514 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -4.307 3.570 -6.590 1.00 0.00 H new ATOM 685 N ASN A 43 -2.622 2.279 -8.532 1.00 0.00 N ATOM 686 CA ASN A 43 -2.189 1.147 -9.357 1.00 0.00 C ATOM 687 C ASN A 43 -2.227 -0.240 -8.667 1.00 0.00 C ATOM 688 O ASN A 43 -3.299 -0.836 -8.608 1.00 0.00 O ATOM 689 CB ASN A 43 -0.939 1.484 -10.246 1.00 0.00 C ATOM 690 CG ASN A 43 0.368 1.670 -9.493 1.00 0.00 C ATOM 691 OD1 ASN A 43 1.017 0.658 -9.274 1.00 0.00 O ATOM 692 ND2 ASN A 43 0.804 2.877 -9.060 1.00 0.00 N ATOM 0 H ASN A 43 -1.874 2.653 -7.948 1.00 0.00 H new ATOM 0 HA ASN A 43 -2.980 0.995 -10.091 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -0.807 0.685 -10.975 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -1.148 2.395 -10.806 1.00 0.00 H new ATOM 0 HD21 ASN A 43 1.682 2.948 -8.546 1.00 0.00 H new ATOM 0 HD22 ASN A 43 0.254 3.715 -9.248 1.00 0.00 H new ATOM 699 N ALA A 44 -1.094 -0.832 -8.178 1.00 0.00 N ATOM 700 CA ALA A 44 -1.086 -2.225 -7.714 1.00 0.00 C ATOM 701 C ALA A 44 -0.493 -2.506 -6.325 1.00 0.00 C ATOM 702 O ALA A 44 -0.343 -3.659 -5.924 1.00 0.00 O ATOM 703 CB ALA A 44 -0.412 -3.085 -8.820 1.00 0.00 C ATOM 0 H ALA A 44 -0.193 -0.359 -8.102 1.00 0.00 H new ATOM 0 HA ALA A 44 -2.129 -2.498 -7.556 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -0.390 -4.129 -8.506 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -0.980 -2.997 -9.746 1.00 0.00 H new ATOM 0 HB3 ALA A 44 0.607 -2.734 -8.984 1.00 0.00 H new ATOM 709 N ASN A 45 -0.176 -1.459 -5.510 1.00 0.00 N ATOM 710 CA ASN A 45 0.324 -1.585 -4.127 1.00 0.00 C ATOM 711 C ASN A 45 -0.810 -1.102 -3.202 1.00 0.00 C ATOM 712 O ASN A 45 -0.568 -0.516 -2.149 1.00 0.00 O ATOM 713 CB ASN A 45 1.625 -0.730 -3.932 1.00 0.00 C ATOM 714 CG ASN A 45 2.286 -0.671 -2.536 1.00 0.00 C ATOM 715 OD1 ASN A 45 2.505 -1.577 -1.739 1.00 0.00 O ATOM 716 ND2 ASN A 45 2.735 0.563 -2.219 1.00 0.00 N ATOM 0 H ASN A 45 -0.266 -0.489 -5.811 1.00 0.00 H new ATOM 0 HA ASN A 45 0.592 -2.616 -3.895 1.00 0.00 H new ATOM 0 HB2 ASN A 45 2.371 -1.104 -4.633 1.00 0.00 H new ATOM 0 HB3 ASN A 45 1.393 0.293 -4.229 1.00 0.00 H new ATOM 0 HD21 ASN A 45 3.236 0.714 -1.343 1.00 0.00 H new ATOM 0 HD22 ASN A 45 2.573 1.344 -2.855 1.00 0.00 H new ATOM 723 N ARG A 46 -2.097 -1.282 -3.630 1.00 0.00 N ATOM 724 CA ARG A 46 -3.281 -0.838 -2.901 1.00 0.00 C ATOM 725 C ARG A 46 -4.043 -2.035 -2.392 1.00 0.00 C ATOM 726 O ARG A 46 -4.438 -2.969 -3.094 1.00 0.00 O ATOM 727 CB ARG A 46 -4.235 0.131 -3.644 1.00 0.00 C ATOM 728 CG ARG A 46 -3.529 1.174 -4.507 1.00 0.00 C ATOM 729 CD ARG A 46 -2.536 2.140 -3.836 1.00 0.00 C ATOM 730 NE ARG A 46 -2.107 3.194 -4.845 1.00 0.00 N ATOM 731 CZ ARG A 46 -1.095 3.030 -5.693 1.00 0.00 C ATOM 732 NH1 ARG A 46 -0.130 2.127 -5.679 1.00 0.00 N ATOM 733 NH2 ARG A 46 -0.950 3.927 -6.631 1.00 0.00 N ATOM 0 H ARG A 46 -2.321 -1.750 -4.508 1.00 0.00 H new ATOM 0 HA ARG A 46 -2.886 -0.235 -2.083 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -4.905 -0.452 -4.276 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -4.855 0.645 -2.910 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -2.993 0.644 -5.294 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -4.297 1.775 -4.993 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -2.999 2.614 -2.971 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -1.667 1.592 -3.472 1.00 0.00 H new ATOM 0 HE ARG A 46 -2.623 4.074 -4.873 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -0.098 1.426 -4.939 1.00 0.00 H new ATOM 0 HH12 ARG A 46 0.583 2.131 -6.408 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -1.599 4.712 -6.691 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -0.188 3.843 -7.304 1.00 0.00 H new ATOM 747 N PHE A 47 -4.210 -2.001 -1.070 1.00 0.00 N ATOM 748 CA PHE A 47 -4.760 -3.062 -0.248 1.00 0.00 C ATOM 749 C PHE A 47 -6.090 -2.675 0.372 1.00 0.00 C ATOM 750 O PHE A 47 -6.297 -1.502 0.692 1.00 0.00 O ATOM 751 CB PHE A 47 -3.719 -3.342 0.875 1.00 0.00 C ATOM 752 CG PHE A 47 -2.315 -3.567 0.312 1.00 0.00 C ATOM 753 CD1 PHE A 47 -2.069 -4.434 -0.784 1.00 0.00 C ATOM 754 CD2 PHE A 47 -1.222 -2.813 0.799 1.00 0.00 C ATOM 755 CE1 PHE A 47 -0.795 -4.508 -1.378 1.00 0.00 C ATOM 756 CE2 PHE A 47 0.054 -2.926 0.228 1.00 0.00 C ATOM 757 CZ PHE A 47 0.268 -3.774 -0.857 1.00 0.00 C ATOM 0 H PHE A 47 -3.948 -1.183 -0.520 1.00 0.00 H new ATOM 0 HA PHE A 47 -4.947 -3.942 -0.863 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -3.701 -2.502 1.570 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -4.026 -4.220 1.444 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -2.871 -5.046 -1.168 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -1.373 -2.137 1.627 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -0.641 -5.137 -2.242 1.00 0.00 H new ATOM 0 HE2 PHE A 47 0.875 -2.353 0.631 1.00 0.00 H new ATOM 0 HZ PHE A 47 1.253 -3.862 -1.292 1.00 0.00 H new ATOM 767 N GLN A 48 -7.003 -3.675 0.581 1.00 0.00 N ATOM 768 CA GLN A 48 -8.342 -3.512 1.163 1.00 0.00 C ATOM 769 C GLN A 48 -8.373 -3.483 2.690 1.00 0.00 C ATOM 770 O GLN A 48 -9.243 -2.874 3.306 1.00 0.00 O ATOM 771 CB GLN A 48 -9.377 -4.504 0.517 1.00 0.00 C ATOM 772 CG GLN A 48 -9.627 -5.911 1.134 1.00 0.00 C ATOM 773 CD GLN A 48 -8.362 -6.715 1.376 1.00 0.00 C ATOM 774 OE1 GLN A 48 -7.984 -6.945 2.518 1.00 0.00 O ATOM 775 NE2 GLN A 48 -7.647 -7.180 0.339 1.00 0.00 N ATOM 0 H GLN A 48 -6.803 -4.644 0.334 1.00 0.00 H new ATOM 0 HA GLN A 48 -8.666 -2.506 0.895 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -10.338 -3.991 0.491 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -9.070 -4.658 -0.517 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -10.156 -5.793 2.080 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -10.282 -6.476 0.471 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -7.953 -6.994 -0.616 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -6.798 -7.719 0.506 1.00 0.00 H new ATOM 784 N THR A 49 -7.388 -4.148 3.343 1.00 0.00 N ATOM 785 CA THR A 49 -7.220 -4.200 4.790 1.00 0.00 C ATOM 786 C THR A 49 -5.736 -4.035 5.060 1.00 0.00 C ATOM 787 O THR A 49 -4.913 -4.057 4.144 1.00 0.00 O ATOM 788 CB THR A 49 -7.770 -5.473 5.477 1.00 0.00 C ATOM 789 OG1 THR A 49 -7.224 -6.692 4.972 1.00 0.00 O ATOM 790 CG2 THR A 49 -9.295 -5.521 5.295 1.00 0.00 C ATOM 0 H THR A 49 -6.671 -4.677 2.846 1.00 0.00 H new ATOM 0 HA THR A 49 -7.818 -3.401 5.227 1.00 0.00 H new ATOM 0 HB THR A 49 -7.479 -5.402 6.525 1.00 0.00 H new ATOM 0 HG1 THR A 49 -7.144 -6.635 3.997 1.00 0.00 H new ATOM 0 HG21 THR A 49 -9.691 -6.415 5.776 1.00 0.00 H new ATOM 0 HG22 THR A 49 -9.743 -4.637 5.748 1.00 0.00 H new ATOM 0 HG23 THR A 49 -9.534 -5.545 4.232 1.00 0.00 H new ATOM 798 N ILE A 50 -5.364 -3.917 6.368 1.00 0.00 N ATOM 799 CA ILE A 50 -4.020 -3.769 6.914 1.00 0.00 C ATOM 800 C ILE A 50 -3.125 -4.992 6.748 1.00 0.00 C ATOM 801 O ILE A 50 -1.907 -4.880 6.676 1.00 0.00 O ATOM 802 CB ILE A 50 -4.105 -3.335 8.385 1.00 0.00 C ATOM 803 CG1 ILE A 50 -2.796 -2.698 8.916 1.00 0.00 C ATOM 804 CG2 ILE A 50 -4.650 -4.461 9.315 1.00 0.00 C ATOM 805 CD1 ILE A 50 -2.982 -1.951 10.243 1.00 0.00 C ATOM 0 H ILE A 50 -6.065 -3.926 7.109 1.00 0.00 H new ATOM 0 HA ILE A 50 -3.533 -2.994 6.322 1.00 0.00 H new ATOM 0 HB ILE A 50 -4.846 -2.536 8.410 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -2.047 -3.479 9.048 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -2.407 -2.006 8.169 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -4.688 -4.098 10.342 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -5.652 -4.746 8.993 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -3.992 -5.328 9.261 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -2.028 -1.529 10.560 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -3.708 -1.149 10.110 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -3.342 -2.644 11.003 1.00 0.00 H new ATOM 817 N GLY A 51 -3.727 -6.211 6.684 1.00 0.00 N ATOM 818 CA GLY A 51 -3.002 -7.481 6.667 1.00 0.00 C ATOM 819 C GLY A 51 -2.734 -8.025 5.295 1.00 0.00 C ATOM 820 O GLY A 51 -2.173 -9.101 5.147 1.00 0.00 O ATOM 0 H GLY A 51 -4.740 -6.324 6.643 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -2.052 -7.349 7.184 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -3.573 -8.218 7.232 1.00 0.00 H new ATOM 824 N GLU A 52 -3.080 -7.253 4.232 1.00 0.00 N ATOM 825 CA GLU A 52 -2.744 -7.579 2.849 1.00 0.00 C ATOM 826 C GLU A 52 -1.399 -6.928 2.459 1.00 0.00 C ATOM 827 O GLU A 52 -0.709 -7.354 1.541 1.00 0.00 O ATOM 828 CB GLU A 52 -3.924 -7.103 1.960 1.00 0.00 C ATOM 829 CG GLU A 52 -3.839 -7.374 0.436 1.00 0.00 C ATOM 830 CD GLU A 52 -4.253 -8.812 0.070 1.00 0.00 C ATOM 831 OE1 GLU A 52 -5.445 -9.133 0.336 1.00 0.00 O ATOM 832 OE2 GLU A 52 -3.409 -9.588 -0.454 1.00 0.00 O ATOM 0 H GLU A 52 -3.604 -6.383 4.327 1.00 0.00 H new ATOM 0 HA GLU A 52 -2.609 -8.652 2.712 1.00 0.00 H new ATOM 0 HB2 GLU A 52 -4.834 -7.573 2.333 1.00 0.00 H new ATOM 0 HB3 GLU A 52 -4.038 -6.028 2.103 1.00 0.00 H new ATOM 0 HG2 GLU A 52 -4.481 -6.669 -0.092 1.00 0.00 H new ATOM 0 HG3 GLU A 52 -2.820 -7.194 0.094 1.00 0.00 H new ATOM 839 N CYS A 53 -1.006 -5.857 3.198 1.00 0.00 N ATOM 840 CA CYS A 53 0.182 -5.012 3.075 1.00 0.00 C ATOM 841 C CYS A 53 1.542 -5.694 3.320 1.00 0.00 C ATOM 842 O CYS A 53 2.495 -5.604 2.539 1.00 0.00 O ATOM 843 CB CYS A 53 -0.031 -3.849 4.113 1.00 0.00 C ATOM 844 SG CYS A 53 1.171 -2.510 4.066 1.00 0.00 S ATOM 0 H CYS A 53 -1.586 -5.542 3.975 1.00 0.00 H new ATOM 0 HA CYS A 53 0.257 -4.689 2.037 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -1.022 -3.425 3.953 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -0.026 -4.279 5.115 1.00 0.00 H new ATOM 849 N ARG A 54 1.586 -6.369 4.481 1.00 0.00 N ATOM 850 CA ARG A 54 2.668 -7.089 5.157 1.00 0.00 C ATOM 851 C ARG A 54 3.157 -8.376 4.500 1.00 0.00 C ATOM 852 O ARG A 54 4.327 -8.730 4.599 1.00 0.00 O ATOM 853 CB ARG A 54 2.145 -7.398 6.577 1.00 0.00 C ATOM 854 CG ARG A 54 2.168 -6.176 7.508 1.00 0.00 C ATOM 855 CD ARG A 54 0.879 -5.997 8.303 1.00 0.00 C ATOM 856 NE ARG A 54 0.606 -7.300 9.008 1.00 0.00 N ATOM 857 CZ ARG A 54 0.254 -7.414 10.292 1.00 0.00 C ATOM 858 NH1 ARG A 54 0.037 -6.394 11.129 1.00 0.00 N ATOM 859 NH2 ARG A 54 0.162 -8.662 10.721 1.00 0.00 N ATOM 0 H ARG A 54 0.737 -6.427 5.044 1.00 0.00 H new ATOM 0 HA ARG A 54 3.548 -6.447 5.125 1.00 0.00 H new ATOM 0 HB2 ARG A 54 1.125 -7.775 6.508 1.00 0.00 H new ATOM 0 HB3 ARG A 54 2.749 -8.192 7.015 1.00 0.00 H new ATOM 0 HG2 ARG A 54 3.004 -6.272 8.201 1.00 0.00 H new ATOM 0 HG3 ARG A 54 2.348 -5.280 6.915 1.00 0.00 H new ATOM 0 HD2 ARG A 54 0.980 -5.184 9.022 1.00 0.00 H new ATOM 0 HD3 ARG A 54 0.052 -5.737 7.642 1.00 0.00 H new ATOM 0 HE ARG A 54 0.697 -8.159 8.465 1.00 0.00 H new ATOM 0 HH11 ARG A 54 0.138 -5.434 10.800 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -0.229 -6.576 12.097 1.00 0.00 H new ATOM 0 HH21 ARG A 54 0.354 -9.436 10.085 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -0.101 -8.851 11.688 1.00 0.00 H new ATOM 873 N LYS A 55 2.269 -9.097 3.769 1.00 0.00 N ATOM 874 CA LYS A 55 2.533 -10.355 3.066 1.00 0.00 C ATOM 875 C LYS A 55 3.265 -10.178 1.720 1.00 0.00 C ATOM 876 O LYS A 55 3.755 -11.121 1.108 1.00 0.00 O ATOM 877 CB LYS A 55 1.173 -11.106 2.963 1.00 0.00 C ATOM 878 CG LYS A 55 1.196 -12.515 2.340 1.00 0.00 C ATOM 879 CD LYS A 55 -0.102 -13.287 2.625 1.00 0.00 C ATOM 880 CE LYS A 55 -0.202 -14.664 1.954 1.00 0.00 C ATOM 881 NZ LYS A 55 -0.423 -14.542 0.490 1.00 0.00 N ATOM 0 H LYS A 55 1.303 -8.791 3.655 1.00 0.00 H new ATOM 0 HA LYS A 55 3.244 -10.958 3.630 1.00 0.00 H new ATOM 0 HB2 LYS A 55 0.754 -11.186 3.966 1.00 0.00 H new ATOM 0 HB3 LYS A 55 0.489 -10.489 2.380 1.00 0.00 H new ATOM 0 HG2 LYS A 55 1.341 -12.434 1.263 1.00 0.00 H new ATOM 0 HG3 LYS A 55 2.045 -13.073 2.735 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -0.200 -13.417 3.703 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -0.947 -12.679 2.300 1.00 0.00 H new ATOM 0 HE2 LYS A 55 0.713 -15.227 2.139 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -1.020 -15.229 2.401 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -0.486 -15.491 0.068 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -1.309 -14.026 0.314 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 0.370 -14.024 0.061 1.00 0.00 H new ATOM 895 N LYS A 56 3.386 -8.910 1.246 1.00 0.00 N ATOM 896 CA LYS A 56 4.097 -8.482 0.055 1.00 0.00 C ATOM 897 C LYS A 56 5.497 -7.944 0.400 1.00 0.00 C ATOM 898 O LYS A 56 6.450 -8.092 -0.363 1.00 0.00 O ATOM 899 CB LYS A 56 3.263 -7.408 -0.721 1.00 0.00 C ATOM 900 CG LYS A 56 1.989 -8.002 -1.341 1.00 0.00 C ATOM 901 CD LYS A 56 1.519 -7.432 -2.707 1.00 0.00 C ATOM 902 CE LYS A 56 0.030 -7.709 -2.954 1.00 0.00 C ATOM 903 NZ LYS A 56 -0.369 -7.225 -4.295 1.00 0.00 N ATOM 0 H LYS A 56 2.954 -8.123 1.731 1.00 0.00 H new ATOM 0 HA LYS A 56 4.229 -9.351 -0.589 1.00 0.00 H new ATOM 0 HB2 LYS A 56 2.992 -6.600 -0.042 1.00 0.00 H new ATOM 0 HB3 LYS A 56 3.878 -6.971 -1.507 1.00 0.00 H new ATOM 0 HG2 LYS A 56 2.142 -9.075 -1.460 1.00 0.00 H new ATOM 0 HG3 LYS A 56 1.176 -7.873 -0.626 1.00 0.00 H new ATOM 0 HD2 LYS A 56 1.699 -6.357 -2.734 1.00 0.00 H new ATOM 0 HD3 LYS A 56 2.110 -7.875 -3.509 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -0.166 -8.778 -2.873 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -0.570 -7.216 -2.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -1.379 -7.419 -4.448 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -0.200 -6.201 -4.359 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 0.191 -7.714 -5.022 1.00 0.00 H new ATOM 917 N CYS A 57 5.617 -7.244 1.556 1.00 0.00 N ATOM 918 CA CYS A 57 6.799 -6.466 1.925 1.00 0.00 C ATOM 919 C CYS A 57 7.445 -6.741 3.267 1.00 0.00 C ATOM 920 O CYS A 57 8.264 -5.938 3.697 1.00 0.00 O ATOM 921 CB CYS A 57 6.382 -4.991 1.979 1.00 0.00 C ATOM 922 SG CYS A 57 6.324 -4.382 0.322 1.00 0.00 S ATOM 0 H CYS A 57 4.879 -7.212 2.259 1.00 0.00 H new ATOM 0 HA CYS A 57 7.535 -6.745 1.171 1.00 0.00 H new ATOM 0 HB2 CYS A 57 5.408 -4.887 2.458 1.00 0.00 H new ATOM 0 HB3 CYS A 57 7.092 -4.415 2.572 1.00 0.00 H new ATOM 927 N LEU A 58 7.179 -7.845 3.986 1.00 0.00 N ATOM 928 CA LEU A 58 7.921 -8.111 5.229 1.00 0.00 C ATOM 929 C LEU A 58 8.280 -9.572 5.422 1.00 0.00 C ATOM 930 O LEU A 58 9.169 -9.881 6.212 1.00 0.00 O ATOM 931 CB LEU A 58 7.227 -7.559 6.512 1.00 0.00 C ATOM 932 CG LEU A 58 7.506 -6.078 6.814 1.00 0.00 C ATOM 933 CD1 LEU A 58 6.683 -5.609 8.030 1.00 0.00 C ATOM 934 CD2 LEU A 58 8.988 -5.742 7.049 1.00 0.00 C ATOM 0 H LEU A 58 6.480 -8.546 3.739 1.00 0.00 H new ATOM 0 HA LEU A 58 8.848 -7.554 5.092 1.00 0.00 H new ATOM 0 HB2 LEU A 58 6.150 -7.698 6.413 1.00 0.00 H new ATOM 0 HB3 LEU A 58 7.548 -8.155 7.366 1.00 0.00 H new ATOM 0 HG LEU A 58 7.205 -5.545 5.912 1.00 0.00 H new ATOM 0 HD11 LEU A 58 6.894 -4.558 8.229 1.00 0.00 H new ATOM 0 HD12 LEU A 58 5.621 -5.733 7.820 1.00 0.00 H new ATOM 0 HD13 LEU A 58 6.952 -6.204 8.903 1.00 0.00 H new ATOM 0 HD21 LEU A 58 9.091 -4.677 7.255 1.00 0.00 H new ATOM 0 HD22 LEU A 58 9.360 -6.314 7.899 1.00 0.00 H new ATOM 0 HD23 LEU A 58 9.564 -5.997 6.160 1.00 0.00 H new ATOM 946 N GLY A 59 7.578 -10.514 4.730 1.00 0.00 N ATOM 947 CA GLY A 59 7.673 -11.969 4.884 1.00 0.00 C ATOM 948 C GLY A 59 6.839 -12.477 6.028 1.00 0.00 C ATOM 949 O GLY A 59 7.357 -13.103 6.946 1.00 0.00 O ATOM 0 H GLY A 59 6.899 -10.250 4.016 1.00 0.00 H new ATOM 0 HA2 GLY A 59 7.352 -12.452 3.961 1.00 0.00 H new ATOM 0 HA3 GLY A 59 8.714 -12.248 5.044 1.00 0.00 H new ATOM 953 N LYS A 60 5.527 -12.176 5.993 1.00 0.00 N ATOM 954 CA LYS A 60 4.583 -12.488 7.042 1.00 0.00 C ATOM 955 C LYS A 60 3.164 -12.551 6.390 1.00 0.00 C ATOM 956 O LYS A 60 2.933 -13.533 5.633 1.00 0.00 O ATOM 957 CB LYS A 60 4.682 -11.435 8.201 1.00 0.00 C ATOM 958 CG LYS A 60 4.776 -9.976 7.715 1.00 0.00 C ATOM 959 CD LYS A 60 4.970 -8.909 8.800 1.00 0.00 C ATOM 960 CE LYS A 60 3.947 -8.891 9.938 1.00 0.00 C ATOM 961 NZ LYS A 60 4.189 -7.708 10.799 1.00 0.00 N ATOM 962 OXT LYS A 60 2.309 -11.644 6.599 1.00 0.00 O ATOM 0 H LYS A 60 5.098 -11.694 5.203 1.00 0.00 H new ATOM 0 HA LYS A 60 4.801 -13.452 7.502 1.00 0.00 H new ATOM 0 HB2 LYS A 60 3.809 -11.537 8.846 1.00 0.00 H new ATOM 0 HB3 LYS A 60 5.557 -11.661 8.810 1.00 0.00 H new ATOM 0 HG2 LYS A 60 5.605 -9.903 7.011 1.00 0.00 H new ATOM 0 HG3 LYS A 60 3.867 -9.740 7.162 1.00 0.00 H new ATOM 0 HD2 LYS A 60 5.960 -9.043 9.235 1.00 0.00 H new ATOM 0 HD3 LYS A 60 4.962 -7.930 8.320 1.00 0.00 H new ATOM 0 HE2 LYS A 60 2.936 -8.859 9.532 1.00 0.00 H new ATOM 0 HE3 LYS A 60 4.025 -9.805 10.527 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 3.495 -7.694 11.573 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 5.149 -7.758 11.196 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 4.093 -6.841 10.233 1.00 0.00 H new