USER MOD reduce.3.24.130724 H: found=0, std=0, add=454, rem=0, adj=23 USER MOD reduce.3.24.130724 removed 448 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 29 CYS SG : rot -157:sc= -55.9! USER MOD Set 1.2: A 31 ASN : amide:sc= -6.94! C(o=-1.7e+02!,f=-1.8e+02!) USER MOD Set 1.3: A 33 TYR OH : rot 49:sc= -6.75! USER MOD Set 1.4: A 53 CYS SG : rot 138:sc= -52.2! USER MOD Set 1.5: A 56 CYS SG : rot -174:sc= -44.2! USER MOD Set 2.1: A 11 CYS SG : rot 178:sc= -49.6! USER MOD Set 2.2: A 13 CYS SG : rot -75:sc= -38.3! USER MOD Set 2.3: A 15 THR OG1 : rot 180:sc= -0.144 USER MOD Set 2.4: A 23 TYR OH : rot 175:sc= -4.85! USER MOD Set 2.5: A 34 HIS : no HE2:sc= -22.8! C(o=-1.6e+02!,f=-2.4e+02!) USER MOD Set 2.6: A 37 CYS SG : rot -130:sc= -43.1! USER MOD Set 3.1: A 20 SER OG : rot -137:sc= -0.467 USER MOD Set 3.2: A 21 LYS NZ :NH3+ 152:sc= 1.01 (180deg=0) USER MOD Single : A 1 GLY N :NH3+ -129:sc= -0.181 (180deg=-1.35!) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -157:sc= -0.0216 (180deg=-0.44) USER MOD Single : A 17 TYR OH : rot 180:sc= -0.129 USER MOD Single : A 30 GLN : amide:sc= 0.00797 X(o=0.008,f=0) USER MOD Single : A 42 GLN :FLIP amide:sc= -0.973 F(o=-4.5!,f=-0.97) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 51 TYR OH : rot -39:sc= -1.95 USER MOD Single : A 55 GLN : amide:sc= -1.55 X(o=-1.5,f=-2) USER MOD Single : A 57 GLN : amide:sc=-0.00207 K(o=-0.0021,f=-1.4!) USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD Single : A 59 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.979 16.811 17.338 1.00 0.00 N ATOM 2 CA GLY A 1 9.091 15.326 17.293 1.00 0.00 C ATOM 3 C GLY A 1 8.286 14.716 18.435 1.00 0.00 C ATOM 4 O GLY A 1 7.199 14.178 18.222 1.00 0.00 O ATOM 0 H1 GLY A 1 8.702 17.167 16.401 1.00 0.00 H new ATOM 0 H2 GLY A 1 8.261 17.084 18.039 1.00 0.00 H new ATOM 0 H3 GLY A 1 9.897 17.220 17.606 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.724 14.953 16.337 1.00 0.00 H new ATOM 0 HA3 GLY A 1 10.136 15.028 17.372 1.00 0.00 H new ATOM 10 N PRO A 2 8.797 14.789 19.636 1.00 0.00 N ATOM 11 CA PRO A 2 8.111 14.232 20.838 1.00 0.00 C ATOM 12 C PRO A 2 6.900 15.070 21.248 1.00 0.00 C ATOM 13 O PRO A 2 5.764 14.598 21.200 1.00 0.00 O ATOM 14 CB PRO A 2 9.196 14.262 21.919 1.00 0.00 C ATOM 15 CG PRO A 2 10.132 15.353 21.507 1.00 0.00 C ATOM 16 CD PRO A 2 10.087 15.410 19.978 1.00 0.00 C ATOM 0 HA PRO A 2 7.712 13.233 20.660 1.00 0.00 H new ATOM 0 HB2 PRO A 2 8.767 14.461 22.901 1.00 0.00 H new ATOM 0 HB3 PRO A 2 9.712 13.304 21.985 1.00 0.00 H new ATOM 0 HG2 PRO A 2 9.830 16.307 21.940 1.00 0.00 H new ATOM 0 HG3 PRO A 2 11.144 15.149 21.858 1.00 0.00 H new ATOM 0 HD2 PRO A 2 10.145 16.436 19.615 1.00 0.00 H new ATOM 0 HD3 PRO A 2 10.921 14.867 19.534 1.00 0.00 H new ATOM 24 N LEU A 3 7.151 16.312 21.650 1.00 0.00 N ATOM 25 CA LEU A 3 6.073 17.201 22.063 1.00 0.00 C ATOM 26 C LEU A 3 5.117 17.461 20.903 1.00 0.00 C ATOM 27 O LEU A 3 3.907 17.573 21.097 1.00 0.00 O ATOM 28 CB LEU A 3 6.651 18.530 22.558 1.00 0.00 C ATOM 29 CG LEU A 3 7.646 18.275 23.695 1.00 0.00 C ATOM 30 CD1 LEU A 3 8.185 19.613 24.207 1.00 0.00 C ATOM 31 CD2 LEU A 3 6.947 17.536 24.843 1.00 0.00 C ATOM 0 H LEU A 3 8.084 16.722 21.698 1.00 0.00 H new ATOM 0 HA LEU A 3 5.522 16.721 22.872 1.00 0.00 H new ATOM 0 HB2 LEU A 3 7.148 19.048 21.738 1.00 0.00 H new ATOM 0 HB3 LEU A 3 5.847 19.179 22.905 1.00 0.00 H new ATOM 0 HG LEU A 3 8.469 17.665 23.323 1.00 0.00 H new ATOM 0 HD11 LEU A 3 8.893 19.434 25.016 1.00 0.00 H new ATOM 0 HD12 LEU A 3 8.687 20.138 23.394 1.00 0.00 H new ATOM 0 HD13 LEU A 3 7.359 20.221 24.576 1.00 0.00 H new ATOM 0 HD21 LEU A 3 7.660 17.358 25.648 1.00 0.00 H new ATOM 0 HD22 LEU A 3 6.122 18.142 25.217 1.00 0.00 H new ATOM 0 HD23 LEU A 3 6.562 16.582 24.481 1.00 0.00 H new ATOM 43 N GLY A 4 5.670 17.559 19.697 1.00 50.00 N ATOM 44 CA GLY A 4 4.860 17.808 18.508 1.00 50.00 C ATOM 45 C GLY A 4 4.680 16.533 17.691 1.00 50.00 C ATOM 46 O GLY A 4 5.638 15.793 17.461 1.00 50.00 O ATOM 0 H GLY A 4 6.670 17.470 19.518 1.00 50.00 H new ATOM 0 HA2 GLY A 4 3.885 18.196 18.803 1.00 50.00 H new ATOM 0 HA3 GLY A 4 5.335 18.573 17.894 1.00 50.00 H new ATOM 50 N SER A 5 3.448 16.283 17.253 1.00 50.00 N ATOM 51 CA SER A 5 3.151 15.094 16.457 1.00 50.00 C ATOM 52 C SER A 5 2.406 15.475 15.181 1.00 50.00 C ATOM 53 O SER A 5 1.564 16.373 15.187 1.00 50.00 O ATOM 54 CB SER A 5 2.300 14.120 17.272 1.00 50.00 C ATOM 55 OG SER A 5 2.128 12.916 16.535 1.00 50.00 O ATOM 0 H SER A 5 2.644 16.884 17.434 1.00 50.00 H new ATOM 0 HA SER A 5 4.093 14.617 16.187 1.00 50.00 H new ATOM 0 HB2 SER A 5 2.781 13.910 18.227 1.00 50.00 H new ATOM 0 HB3 SER A 5 1.330 14.565 17.495 1.00 50.00 H new ATOM 0 HG SER A 5 1.584 12.289 17.056 1.00 50.00 H new ATOM 61 N ASP A 6 2.721 14.784 14.089 1.00 50.00 N ATOM 62 CA ASP A 6 2.076 15.054 12.807 1.00 50.00 C ATOM 63 C ASP A 6 1.975 13.778 11.976 1.00 50.00 C ATOM 64 O ASP A 6 2.961 13.318 11.402 1.00 50.00 O ATOM 65 CB ASP A 6 2.865 16.116 12.035 1.00 50.00 C ATOM 66 CG ASP A 6 4.315 15.676 11.863 1.00 50.00 C ATOM 67 OD1 ASP A 6 4.640 14.582 12.295 1.00 50.00 O ATOM 68 OD2 ASP A 6 5.084 16.445 11.310 1.00 50.00 O ATOM 0 H ASP A 6 3.415 14.037 14.065 1.00 50.00 H new ATOM 0 HA ASP A 6 1.069 15.424 13.000 1.00 50.00 H new ATOM 0 HB2 ASP A 6 2.409 16.279 11.059 1.00 50.00 H new ATOM 0 HB3 ASP A 6 2.827 17.066 12.568 1.00 50.00 H new ATOM 73 N THR A 7 0.772 13.211 11.915 1.00 50.00 N ATOM 74 CA THR A 7 0.547 11.986 11.152 1.00 50.00 C ATOM 75 C THR A 7 -0.523 12.202 10.086 1.00 50.00 C ATOM 76 O THR A 7 -1.309 13.145 10.163 1.00 50.00 O ATOM 77 CB THR A 7 0.112 10.858 12.092 1.00 50.00 C ATOM 78 OG1 THR A 7 -1.230 11.078 12.503 1.00 50.00 O ATOM 79 CG2 THR A 7 1.027 10.833 13.318 1.00 50.00 C ATOM 0 H THR A 7 -0.057 13.578 12.382 1.00 50.00 H new ATOM 0 HA THR A 7 1.481 11.712 10.661 1.00 50.00 H new ATOM 0 HB THR A 7 0.180 9.903 11.572 1.00 50.00 H new ATOM 0 HG1 THR A 7 -1.511 10.356 13.103 1.00 50.00 H new ATOM 0 HG21 THR A 7 0.717 10.030 13.987 1.00 50.00 H new ATOM 0 HG22 THR A 7 2.056 10.664 13.001 1.00 50.00 H new ATOM 0 HG23 THR A 7 0.961 11.787 13.841 1.00 50.00 H new ATOM 87 N LYS A 8 -0.543 11.318 9.093 1.00 25.00 N ATOM 88 CA LYS A 8 -1.517 11.409 8.007 1.00 25.00 C ATOM 89 C LYS A 8 -2.080 10.025 7.684 1.00 25.00 C ATOM 90 O LYS A 8 -1.624 9.021 8.231 1.00 25.00 O ATOM 91 CB LYS A 8 -0.855 12.036 6.766 1.00 50.00 C ATOM 92 CG LYS A 8 -0.183 10.966 5.890 1.00 50.00 C ATOM 93 CD LYS A 8 0.894 10.217 6.681 1.00 50.00 C ATOM 94 CE LYS A 8 1.392 9.027 5.854 1.00 50.00 C ATOM 95 NZ LYS A 8 2.841 8.806 6.122 1.00 50.00 N ATOM 0 H LYS A 8 0.102 10.532 9.017 1.00 25.00 H new ATOM 0 HA LYS A 8 -2.345 12.046 8.319 1.00 25.00 H new ATOM 0 HB2 LYS A 8 -1.605 12.569 6.181 1.00 50.00 H new ATOM 0 HB3 LYS A 8 -0.113 12.771 7.079 1.00 50.00 H new ATOM 0 HG2 LYS A 8 -0.932 10.261 5.529 1.00 50.00 H new ATOM 0 HG3 LYS A 8 0.263 11.435 5.013 1.00 50.00 H new ATOM 0 HD2 LYS A 8 1.723 10.886 6.913 1.00 50.00 H new ATOM 0 HD3 LYS A 8 0.489 9.870 7.632 1.00 50.00 H new ATOM 0 HE2 LYS A 8 0.824 8.132 6.107 1.00 50.00 H new ATOM 0 HE3 LYS A 8 1.233 9.216 4.792 1.00 50.00 H new ATOM 0 HZ1 LYS A 8 3.179 7.998 5.561 1.00 50.00 H new ATOM 0 HZ2 LYS A 8 3.376 9.658 5.860 1.00 50.00 H new ATOM 0 HZ3 LYS A 8 2.981 8.607 7.133 1.00 50.00 H new ATOM 109 N LEU A 9 -3.075 9.973 6.800 1.00 16.66 N ATOM 110 CA LEU A 9 -3.679 8.697 6.433 1.00 16.66 C ATOM 111 C LEU A 9 -2.643 7.786 5.767 1.00 16.66 C ATOM 112 O LEU A 9 -1.464 8.132 5.718 1.00 16.66 O ATOM 113 CB LEU A 9 -4.920 8.905 5.547 1.00 25.00 C ATOM 114 CG LEU A 9 -4.600 9.589 4.212 1.00 25.00 C ATOM 115 CD1 LEU A 9 -3.790 10.869 4.420 1.00 50.00 C ATOM 116 CD2 LEU A 9 -3.836 8.619 3.315 1.00 50.00 C ATOM 0 H LEU A 9 -3.474 10.787 6.332 1.00 16.66 H new ATOM 0 HA LEU A 9 -4.019 8.200 7.342 1.00 16.66 H new ATOM 0 HB2 LEU A 9 -5.385 7.939 5.351 1.00 25.00 H new ATOM 0 HB3 LEU A 9 -5.650 9.505 6.090 1.00 25.00 H new ATOM 0 HG LEU A 9 -5.539 9.868 3.734 1.00 25.00 H new ATOM 0 HD11 LEU A 9 -3.581 11.328 3.454 1.00 50.00 H new ATOM 0 HD12 LEU A 9 -4.360 11.564 5.036 1.00 50.00 H new ATOM 0 HD13 LEU A 9 -2.851 10.628 4.918 1.00 50.00 H new ATOM 0 HD21 LEU A 9 -3.608 9.104 2.366 1.00 50.00 H new ATOM 0 HD22 LEU A 9 -2.908 8.325 3.805 1.00 50.00 H new ATOM 0 HD23 LEU A 9 -4.446 7.734 3.133 1.00 50.00 H new ATOM 128 N TYR A 10 -3.052 6.602 5.295 1.00 25.00 N ATOM 129 CA TYR A 10 -2.089 5.678 4.699 1.00 25.00 C ATOM 130 C TYR A 10 -2.033 5.811 3.169 1.00 25.00 C ATOM 131 O TYR A 10 -1.084 6.372 2.620 1.00 25.00 O ATOM 132 CB TYR A 10 -2.487 4.262 5.112 1.00 25.00 C ATOM 133 CG TYR A 10 -2.947 4.294 6.552 1.00 25.00 C ATOM 134 CD1 TYR A 10 -4.251 4.697 6.864 1.00 25.00 C ATOM 135 CD2 TYR A 10 -2.062 3.941 7.575 1.00 25.00 C ATOM 136 CE1 TYR A 10 -4.668 4.742 8.203 1.00 25.00 C ATOM 137 CE2 TYR A 10 -2.476 3.988 8.911 1.00 25.00 C ATOM 138 CZ TYR A 10 -3.780 4.389 9.224 1.00 25.00 C ATOM 139 OH TYR A 10 -4.188 4.436 10.541 1.00 25.00 O ATOM 0 H TYR A 10 -4.016 6.270 5.314 1.00 25.00 H new ATOM 0 HA TYR A 10 -1.088 5.914 5.059 1.00 25.00 H new ATOM 0 HB2 TYR A 10 -3.284 3.889 4.468 1.00 25.00 H new ATOM 0 HB3 TYR A 10 -1.642 3.583 4.999 1.00 25.00 H new ATOM 0 HD1 TYR A 10 -4.935 4.973 6.075 1.00 25.00 H new ATOM 0 HD2 TYR A 10 -1.056 3.631 7.334 1.00 25.00 H new ATOM 0 HE1 TYR A 10 -5.675 5.049 8.445 1.00 25.00 H new ATOM 0 HE2 TYR A 10 -1.790 3.715 9.699 1.00 25.00 H new ATOM 0 HH TYR A 10 -3.449 4.159 11.122 1.00 25.00 H new ATOM 149 N CYS A 11 -3.043 5.280 2.497 1.00 16.66 N ATOM 150 CA CYS A 11 -3.124 5.315 1.036 1.00 16.66 C ATOM 151 C CYS A 11 -2.623 6.634 0.465 1.00 16.66 C ATOM 152 O CYS A 11 -3.181 7.696 0.723 1.00 16.66 O ATOM 153 CB CYS A 11 -4.582 5.089 0.615 1.00 16.66 C ATOM 154 SG CYS A 11 -4.841 5.452 -1.169 1.00 16.66 S ATOM 0 H CYS A 11 -3.831 4.812 2.944 1.00 16.66 H new ATOM 0 HA CYS A 11 -2.483 4.527 0.641 1.00 16.66 H new ATOM 0 HB2 CYS A 11 -4.864 4.056 0.821 1.00 16.66 H new ATOM 0 HB3 CYS A 11 -5.236 5.723 1.214 1.00 16.66 H new ATOM 0 HG CYS A 11 -6.076 5.202 -1.488 1.00 16.66 H new ATOM 159 N ILE A 12 -1.572 6.537 -0.342 1.00 16.66 N ATOM 160 CA ILE A 12 -0.992 7.705 -0.990 1.00 16.66 C ATOM 161 C ILE A 12 -2.089 8.454 -1.734 1.00 16.66 C ATOM 162 O ILE A 12 -1.884 9.548 -2.260 1.00 16.66 O ATOM 163 CB ILE A 12 0.094 7.240 -1.974 1.00 50.00 C ATOM 164 CG1 ILE A 12 -0.565 6.695 -3.255 1.00 50.00 C ATOM 165 CG2 ILE A 12 0.917 6.126 -1.318 1.00 50.00 C ATOM 166 CD1 ILE A 12 0.502 6.165 -4.218 1.00 50.00 C ATOM 0 H ILE A 12 -1.104 5.658 -0.563 1.00 16.66 H new ATOM 0 HA ILE A 12 -0.545 8.368 -0.250 1.00 16.66 H new ATOM 0 HB ILE A 12 0.739 8.081 -2.229 1.00 50.00 H new ATOM 0 HG12 ILE A 12 -1.264 5.898 -3.002 1.00 50.00 H new ATOM 0 HG13 ILE A 12 -1.142 7.483 -3.739 1.00 50.00 H new ATOM 0 HG21 ILE A 12 1.690 5.790 -2.009 1.00 50.00 H new ATOM 0 HG22 ILE A 12 1.383 6.505 -0.409 1.00 50.00 H new ATOM 0 HG23 ILE A 12 0.264 5.289 -1.069 1.00 50.00 H new ATOM 0 HD11 ILE A 12 0.022 5.783 -5.119 1.00 50.00 H new ATOM 0 HD12 ILE A 12 1.184 6.972 -4.485 1.00 50.00 H new ATOM 0 HD13 ILE A 12 1.060 5.362 -3.736 1.00 50.00 H new ATOM 178 N CYS A 13 -3.253 7.822 -1.774 1.00 16.66 N ATOM 179 CA CYS A 13 -4.415 8.366 -2.452 1.00 16.66 C ATOM 180 C CYS A 13 -5.144 9.375 -1.562 1.00 16.66 C ATOM 181 O CYS A 13 -6.205 9.878 -1.925 1.00 16.66 O ATOM 182 CB CYS A 13 -5.356 7.214 -2.842 1.00 16.66 C ATOM 183 SG CYS A 13 -4.956 5.703 -1.859 1.00 16.66 S ATOM 0 H CYS A 13 -3.416 6.916 -1.335 1.00 16.66 H new ATOM 0 HA CYS A 13 -4.090 8.891 -3.350 1.00 16.66 H new ATOM 0 HB2 CYS A 13 -6.392 7.506 -2.668 1.00 16.66 H new ATOM 0 HB3 CYS A 13 -5.259 7.000 -3.906 1.00 16.66 H new ATOM 0 HG CYS A 13 -3.866 5.163 -2.317 1.00 16.66 H new ATOM 188 N LYS A 14 -4.556 9.669 -0.404 1.00 16.66 N ATOM 189 CA LYS A 14 -5.139 10.629 0.535 1.00 16.66 C ATOM 190 C LYS A 14 -6.435 10.105 1.155 1.00 16.66 C ATOM 191 O LYS A 14 -7.453 10.797 1.147 1.00 16.66 O ATOM 192 CB LYS A 14 -5.419 11.958 -0.174 1.00 25.00 C ATOM 193 CG LYS A 14 -4.159 12.436 -0.904 1.00 25.00 C ATOM 194 CD LYS A 14 -3.055 12.745 0.111 1.00 25.00 C ATOM 195 CE LYS A 14 -1.950 13.556 -0.568 1.00 25.00 C ATOM 196 NZ LYS A 14 -1.575 12.902 -1.854 1.00 25.00 N ATOM 0 H LYS A 14 -3.676 9.257 -0.092 1.00 16.66 H new ATOM 0 HA LYS A 14 -4.415 10.779 1.336 1.00 16.66 H new ATOM 0 HB2 LYS A 14 -6.237 11.836 -0.884 1.00 25.00 H new ATOM 0 HB3 LYS A 14 -5.736 12.707 0.551 1.00 25.00 H new ATOM 0 HG2 LYS A 14 -3.820 11.670 -1.602 1.00 25.00 H new ATOM 0 HG3 LYS A 14 -4.384 13.326 -1.492 1.00 25.00 H new ATOM 0 HD2 LYS A 14 -3.466 13.303 0.952 1.00 25.00 H new ATOM 0 HD3 LYS A 14 -2.646 11.818 0.513 1.00 25.00 H new ATOM 0 HE2 LYS A 14 -2.292 14.575 -0.751 1.00 25.00 H new ATOM 0 HE3 LYS A 14 -1.080 13.624 0.085 1.00 25.00 H new ATOM 0 HZ1 LYS A 14 -0.612 13.188 -2.121 1.00 25.00 H new ATOM 0 HZ2 LYS A 14 -1.610 11.869 -1.741 1.00 25.00 H new ATOM 0 HZ3 LYS A 14 -2.241 13.192 -2.598 1.00 25.00 H new ATOM 210 N THR A 15 -6.395 8.891 1.707 1.00 25.00 N ATOM 211 CA THR A 15 -7.580 8.314 2.341 1.00 25.00 C ATOM 212 C THR A 15 -7.180 7.358 3.479 1.00 25.00 C ATOM 213 O THR A 15 -6.418 6.417 3.259 1.00 25.00 O ATOM 214 CB THR A 15 -8.413 7.556 1.296 1.00 50.00 C ATOM 215 OG1 THR A 15 -7.927 7.865 -0.003 1.00 50.00 O ATOM 216 CG2 THR A 15 -9.884 7.970 1.400 1.00 50.00 C ATOM 0 H THR A 15 -5.567 8.296 1.728 1.00 25.00 H new ATOM 0 HA THR A 15 -8.174 9.125 2.762 1.00 25.00 H new ATOM 0 HB THR A 15 -8.330 6.484 1.477 1.00 50.00 H new ATOM 0 HG1 THR A 15 -8.455 7.382 -0.673 1.00 50.00 H new ATOM 0 HG21 THR A 15 -10.468 7.428 0.656 1.00 50.00 H new ATOM 0 HG22 THR A 15 -10.258 7.735 2.396 1.00 50.00 H new ATOM 0 HG23 THR A 15 -9.974 9.042 1.222 1.00 50.00 H new ATOM 224 N PRO A 16 -7.682 7.570 4.678 1.00 50.00 N ATOM 225 CA PRO A 16 -7.367 6.694 5.853 1.00 50.00 C ATOM 226 C PRO A 16 -7.675 5.224 5.589 1.00 50.00 C ATOM 227 O PRO A 16 -8.396 4.888 4.649 1.00 50.00 O ATOM 228 CB PRO A 16 -8.240 7.241 6.981 1.00 50.00 C ATOM 229 CG PRO A 16 -8.621 8.628 6.577 1.00 50.00 C ATOM 230 CD PRO A 16 -8.592 8.669 5.050 1.00 50.00 C ATOM 0 HA PRO A 16 -6.303 6.717 6.089 1.00 50.00 H new ATOM 0 HB2 PRO A 16 -9.125 6.620 7.125 1.00 50.00 H new ATOM 0 HB3 PRO A 16 -7.697 7.246 7.926 1.00 50.00 H new ATOM 0 HG2 PRO A 16 -9.613 8.880 6.951 1.00 50.00 H new ATOM 0 HG3 PRO A 16 -7.927 9.357 6.996 1.00 50.00 H new ATOM 0 HD2 PRO A 16 -9.586 8.523 4.628 1.00 50.00 H new ATOM 0 HD3 PRO A 16 -8.228 9.629 4.684 1.00 50.00 H new ATOM 238 N TYR A 17 -7.106 4.348 6.417 1.00 25.00 N ATOM 239 CA TYR A 17 -7.312 2.922 6.250 1.00 25.00 C ATOM 240 C TYR A 17 -8.766 2.556 6.438 1.00 25.00 C ATOM 241 O TYR A 17 -9.438 3.036 7.351 1.00 25.00 O ATOM 242 CB TYR A 17 -6.496 2.120 7.256 1.00 25.00 C ATOM 243 CG TYR A 17 -6.483 0.673 6.821 1.00 25.00 C ATOM 244 CD1 TYR A 17 -7.638 -0.113 6.941 1.00 25.00 C ATOM 245 CD2 TYR A 17 -5.321 0.123 6.276 1.00 25.00 C ATOM 246 CE1 TYR A 17 -7.622 -1.446 6.519 1.00 25.00 C ATOM 247 CE2 TYR A 17 -5.305 -1.209 5.859 1.00 50.00 C ATOM 248 CZ TYR A 17 -6.457 -1.994 5.981 1.00 50.00 C ATOM 249 OH TYR A 17 -6.442 -3.312 5.570 1.00 50.00 O ATOM 0 H TYR A 17 -6.506 4.604 7.201 1.00 25.00 H new ATOM 0 HA TYR A 17 -6.992 2.680 5.237 1.00 25.00 H new ATOM 0 HB2 TYR A 17 -5.479 2.507 7.313 1.00 25.00 H new ATOM 0 HB3 TYR A 17 -6.928 2.212 8.253 1.00 25.00 H new ATOM 0 HD1 TYR A 17 -8.539 0.311 7.359 1.00 25.00 H new ATOM 0 HD2 TYR A 17 -4.433 0.729 6.177 1.00 25.00 H new ATOM 0 HE1 TYR A 17 -8.512 -2.052 6.610 1.00 25.00 H new ATOM 0 HE2 TYR A 17 -4.404 -1.634 5.442 1.00 50.00 H new ATOM 0 HH TYR A 17 -5.555 -3.535 5.219 1.00 50.00 H new ATOM 259 N ASP A 18 -9.225 1.675 5.578 1.00 25.00 N ATOM 260 CA ASP A 18 -10.592 1.188 5.639 1.00 25.00 C ATOM 261 C ASP A 18 -10.634 -0.294 5.273 1.00 25.00 C ATOM 262 O ASP A 18 -10.058 -0.709 4.271 1.00 25.00 O ATOM 263 CB ASP A 18 -11.466 1.999 4.687 1.00 50.00 C ATOM 264 CG ASP A 18 -11.880 3.317 5.336 1.00 50.00 C ATOM 265 OD1 ASP A 18 -11.570 3.509 6.500 1.00 50.00 O ATOM 266 OD2 ASP A 18 -12.503 4.117 4.658 1.00 50.00 O ATOM 0 H ASP A 18 -8.670 1.276 4.821 1.00 25.00 H new ATOM 0 HA ASP A 18 -10.974 1.304 6.653 1.00 25.00 H new ATOM 0 HB2 ASP A 18 -10.922 2.196 3.763 1.00 50.00 H new ATOM 0 HB3 ASP A 18 -12.352 1.424 4.419 1.00 50.00 H new ATOM 271 N GLU A 19 -11.316 -1.090 6.086 1.00 25.00 N ATOM 272 CA GLU A 19 -11.413 -2.521 5.822 1.00 25.00 C ATOM 273 C GLU A 19 -12.096 -2.769 4.481 1.00 25.00 C ATOM 274 O GLU A 19 -11.944 -3.833 3.881 1.00 25.00 O ATOM 275 CB GLU A 19 -12.192 -3.211 6.939 1.00 50.00 C ATOM 276 CG GLU A 19 -11.436 -3.056 8.260 1.00 50.00 C ATOM 277 CD GLU A 19 -12.164 -3.808 9.368 1.00 50.00 C ATOM 278 OE1 GLU A 19 -13.270 -4.260 9.122 1.00 50.00 O ATOM 279 OE2 GLU A 19 -11.605 -3.919 10.448 1.00 50.00 O ATOM 0 H GLU A 19 -11.805 -0.775 6.924 1.00 25.00 H new ATOM 0 HA GLU A 19 -10.406 -2.935 5.784 1.00 25.00 H new ATOM 0 HB2 GLU A 19 -13.188 -2.776 7.025 1.00 50.00 H new ATOM 0 HB3 GLU A 19 -12.325 -4.267 6.705 1.00 50.00 H new ATOM 0 HG2 GLU A 19 -10.421 -3.439 8.155 1.00 50.00 H new ATOM 0 HG3 GLU A 19 -11.353 -2.001 8.519 1.00 50.00 H new ATOM 286 N SER A 20 -12.839 -1.773 4.013 1.00 50.00 N ATOM 287 CA SER A 20 -13.533 -1.886 2.730 1.00 50.00 C ATOM 288 C SER A 20 -12.504 -2.040 1.619 1.00 50.00 C ATOM 289 O SER A 20 -12.740 -2.698 0.605 1.00 50.00 O ATOM 290 CB SER A 20 -14.388 -0.642 2.481 1.00 50.00 C ATOM 291 OG SER A 20 -13.539 0.489 2.338 1.00 50.00 O ATOM 0 H SER A 20 -12.978 -0.885 4.495 1.00 50.00 H new ATOM 0 HA SER A 20 -14.187 -2.758 2.747 1.00 50.00 H new ATOM 0 HB2 SER A 20 -14.991 -0.775 1.583 1.00 50.00 H new ATOM 0 HB3 SER A 20 -15.080 -0.490 3.310 1.00 50.00 H new ATOM 0 HG SER A 20 -13.917 1.246 2.832 1.00 50.00 H new ATOM 297 N LYS A 21 -11.346 -1.447 1.861 1.00 16.66 N ATOM 298 CA LYS A 21 -10.219 -1.509 0.940 1.00 16.66 C ATOM 299 C LYS A 21 -9.200 -2.443 1.528 1.00 16.66 C ATOM 300 O LYS A 21 -9.183 -2.671 2.738 1.00 16.66 O ATOM 301 CB LYS A 21 -9.575 -0.134 0.755 1.00 16.66 C ATOM 302 CG LYS A 21 -10.182 0.867 1.735 1.00 16.66 C ATOM 303 CD LYS A 21 -10.981 1.936 0.974 1.00 25.00 C ATOM 304 CE LYS A 21 -12.049 1.271 0.094 1.00 50.00 C ATOM 305 NZ LYS A 21 -13.322 2.041 0.195 1.00 50.00 N ATOM 0 H LYS A 21 -11.159 -0.906 2.705 1.00 16.66 H new ATOM 0 HA LYS A 21 -10.570 -1.854 -0.033 1.00 16.66 H new ATOM 0 HB2 LYS A 21 -8.499 -0.204 0.914 1.00 16.66 H new ATOM 0 HB3 LYS A 21 -9.724 0.211 -0.268 1.00 16.66 H new ATOM 0 HG2 LYS A 21 -10.833 0.349 2.439 1.00 16.66 H new ATOM 0 HG3 LYS A 21 -9.392 1.340 2.319 1.00 16.66 H new ATOM 0 HD2 LYS A 21 -11.454 2.618 1.680 1.00 25.00 H new ATOM 0 HD3 LYS A 21 -10.309 2.532 0.356 1.00 25.00 H new ATOM 0 HE2 LYS A 21 -11.713 1.237 -0.942 1.00 50.00 H new ATOM 0 HE3 LYS A 21 -12.208 0.241 0.412 1.00 50.00 H new ATOM 0 HZ1 LYS A 21 -13.867 1.928 -0.683 1.00 50.00 H new ATOM 0 HZ2 LYS A 21 -13.880 1.685 0.997 1.00 50.00 H new ATOM 0 HZ3 LYS A 21 -13.108 3.048 0.342 1.00 50.00 H new ATOM 319 N PHE A 22 -8.345 -2.967 0.689 1.00 16.66 N ATOM 320 CA PHE A 22 -7.317 -3.851 1.166 1.00 16.66 C ATOM 321 C PHE A 22 -5.975 -3.267 0.847 1.00 16.66 C ATOM 322 O PHE A 22 -5.771 -2.677 -0.213 1.00 16.66 O ATOM 323 CB PHE A 22 -7.459 -5.197 0.546 1.00 16.66 C ATOM 324 CG PHE A 22 -7.308 -5.020 -0.920 1.00 16.66 C ATOM 325 CD1 PHE A 22 -8.406 -4.634 -1.680 1.00 16.66 C ATOM 326 CD2 PHE A 22 -6.059 -5.181 -1.507 1.00 16.66 C ATOM 327 CE1 PHE A 22 -8.258 -4.404 -3.040 1.00 16.66 C ATOM 328 CE2 PHE A 22 -5.903 -4.964 -2.868 1.00 16.66 C ATOM 329 CZ PHE A 22 -7.004 -4.568 -3.645 1.00 16.66 C ATOM 0 H PHE A 22 -8.340 -2.799 -0.317 1.00 16.66 H new ATOM 0 HA PHE A 22 -7.413 -3.964 2.246 1.00 16.66 H new ATOM 0 HB2 PHE A 22 -6.702 -5.880 0.931 1.00 16.66 H new ATOM 0 HB3 PHE A 22 -8.431 -5.630 0.784 1.00 16.66 H new ATOM 0 HD1 PHE A 22 -9.372 -4.513 -1.213 1.00 16.66 H new ATOM 0 HD2 PHE A 22 -5.212 -5.474 -0.905 1.00 16.66 H new ATOM 0 HE1 PHE A 22 -9.108 -4.099 -3.632 1.00 16.66 H new ATOM 0 HE2 PHE A 22 -4.936 -5.099 -3.330 1.00 16.66 H new ATOM 0 HZ PHE A 22 -6.885 -4.391 -4.704 1.00 16.66 H new ATOM 339 N TYR A 23 -5.087 -3.366 1.803 1.00 16.66 N ATOM 340 CA TYR A 23 -3.785 -2.771 1.653 1.00 16.66 C ATOM 341 C TYR A 23 -2.651 -3.738 1.516 1.00 16.66 C ATOM 342 O TYR A 23 -2.743 -4.946 1.741 1.00 16.66 O ATOM 343 CB TYR A 23 -3.499 -1.882 2.845 1.00 16.66 C ATOM 344 CG TYR A 23 -4.671 -0.965 2.997 1.00 16.66 C ATOM 345 CD1 TYR A 23 -5.920 -1.487 3.318 1.00 50.00 C ATOM 346 CD2 TYR A 23 -4.518 0.398 2.793 1.00 50.00 C ATOM 347 CE1 TYR A 23 -7.010 -0.646 3.447 1.00 50.00 C ATOM 348 CE2 TYR A 23 -5.603 1.248 2.915 1.00 50.00 C ATOM 349 CZ TYR A 23 -6.859 0.731 3.245 1.00 50.00 C ATOM 350 OH TYR A 23 -7.934 1.577 3.388 1.00 50.00 O ATOM 0 H TYR A 23 -5.240 -3.850 2.688 1.00 16.66 H new ATOM 0 HA TYR A 23 -3.834 -2.217 0.715 1.00 16.66 H new ATOM 0 HB2 TYR A 23 -3.357 -2.479 3.746 1.00 16.66 H new ATOM 0 HB3 TYR A 23 -2.582 -1.314 2.691 1.00 16.66 H new ATOM 0 HD1 TYR A 23 -6.038 -2.550 3.467 1.00 50.00 H new ATOM 0 HD2 TYR A 23 -3.548 0.798 2.538 1.00 50.00 H new ATOM 0 HE1 TYR A 23 -7.978 -1.051 3.704 1.00 50.00 H new ATOM 0 HE2 TYR A 23 -5.480 2.309 2.756 1.00 50.00 H new ATOM 0 HH TYR A 23 -7.635 2.505 3.291 1.00 50.00 H new ATOM 360 N ILE A 24 -1.567 -3.100 1.184 1.00 16.66 N ATOM 361 CA ILE A 24 -0.267 -3.709 1.017 1.00 16.66 C ATOM 362 C ILE A 24 0.698 -2.779 1.726 1.00 16.66 C ATOM 363 O ILE A 24 0.758 -1.589 1.415 1.00 16.66 O ATOM 364 CB ILE A 24 0.106 -3.863 -0.466 1.00 16.66 C ATOM 365 CG1 ILE A 24 -0.081 -2.534 -1.232 1.00 16.66 C ATOM 366 CG2 ILE A 24 -0.736 -4.970 -1.116 1.00 16.66 C ATOM 367 CD1 ILE A 24 -1.422 -1.868 -0.899 1.00 16.66 C ATOM 0 H ILE A 24 -1.558 -2.094 1.013 1.00 16.66 H new ATOM 0 HA ILE A 24 -0.245 -4.718 1.429 1.00 16.66 H new ATOM 0 HB ILE A 24 1.159 -4.139 -0.519 1.00 16.66 H new ATOM 0 HG12 ILE A 24 0.734 -1.854 -0.984 1.00 16.66 H new ATOM 0 HG13 ILE A 24 -0.025 -2.722 -2.304 1.00 16.66 H new ATOM 0 HG21 ILE A 24 -0.461 -5.067 -2.166 1.00 16.66 H new ATOM 0 HG22 ILE A 24 -0.553 -5.915 -0.604 1.00 16.66 H new ATOM 0 HG23 ILE A 24 -1.793 -4.715 -1.040 1.00 16.66 H new ATOM 0 HD11 ILE A 24 -1.514 -0.937 -1.458 1.00 16.66 H new ATOM 0 HD12 ILE A 24 -2.238 -2.537 -1.171 1.00 16.66 H new ATOM 0 HD13 ILE A 24 -1.468 -1.656 0.169 1.00 16.66 H new ATOM 379 N GLY A 25 1.373 -3.280 2.742 1.00 16.66 N ATOM 380 CA GLY A 25 2.226 -2.423 3.544 1.00 16.66 C ATOM 381 C GLY A 25 3.641 -2.215 3.025 1.00 16.66 C ATOM 382 O GLY A 25 4.417 -3.155 2.856 1.00 16.66 O ATOM 0 H GLY A 25 1.350 -4.259 3.029 1.00 16.66 H new ATOM 0 HA2 GLY A 25 1.746 -1.448 3.634 1.00 16.66 H new ATOM 0 HA3 GLY A 25 2.287 -2.842 4.548 1.00 16.66 H new ATOM 386 N CYS A 26 3.972 -0.936 2.863 1.00 16.66 N ATOM 387 CA CYS A 26 5.290 -0.505 2.468 1.00 16.66 C ATOM 388 C CYS A 26 6.299 -1.218 3.369 1.00 16.66 C ATOM 389 O CYS A 26 6.405 -0.899 4.554 1.00 16.66 O ATOM 390 CB CYS A 26 5.343 1.019 2.714 1.00 16.66 C ATOM 391 SG CYS A 26 6.399 1.907 1.485 1.00 16.66 S ATOM 0 H CYS A 26 3.316 -0.168 3.007 1.00 16.66 H new ATOM 0 HA CYS A 26 5.514 -0.731 1.425 1.00 16.66 H new ATOM 0 HB2 CYS A 26 4.332 1.424 2.677 1.00 16.66 H new ATOM 0 HB3 CYS A 26 5.725 1.207 3.717 1.00 16.66 H new ATOM 396 N ASP A 27 7.022 -2.187 2.827 1.00 16.66 N ATOM 397 CA ASP A 27 7.987 -2.921 3.634 1.00 16.66 C ATOM 398 C ASP A 27 9.040 -1.974 4.155 1.00 16.66 C ATOM 399 O ASP A 27 9.544 -2.126 5.268 1.00 16.66 O ATOM 400 CB ASP A 27 8.659 -4.017 2.810 1.00 25.00 C ATOM 401 CG ASP A 27 7.652 -5.108 2.470 1.00 25.00 C ATOM 402 OD1 ASP A 27 6.543 -5.043 2.978 1.00 25.00 O ATOM 403 OD2 ASP A 27 8.002 -5.991 1.708 1.00 25.00 O ATOM 0 H ASP A 27 6.962 -2.480 1.852 1.00 16.66 H new ATOM 0 HA ASP A 27 7.457 -3.382 4.468 1.00 16.66 H new ATOM 0 HB2 ASP A 27 9.071 -3.593 1.894 1.00 25.00 H new ATOM 0 HB3 ASP A 27 9.493 -4.442 3.368 1.00 25.00 H new ATOM 408 N ARG A 28 9.376 -0.999 3.328 1.00 16.66 N ATOM 409 CA ARG A 28 10.384 -0.026 3.685 1.00 16.66 C ATOM 410 C ARG A 28 9.750 1.304 4.108 1.00 16.66 C ATOM 411 O ARG A 28 10.403 2.104 4.779 1.00 16.66 O ATOM 412 CB ARG A 28 11.338 0.154 2.493 1.00 16.66 C ATOM 413 CG ARG A 28 11.924 1.568 2.461 1.00 16.66 C ATOM 414 CD ARG A 28 12.894 1.755 3.626 1.00 50.00 C ATOM 415 NE ARG A 28 14.243 1.351 3.234 1.00 50.00 N ATOM 416 CZ ARG A 28 14.712 0.134 3.501 1.00 50.00 C ATOM 417 NH1 ARG A 28 13.963 -0.737 4.122 1.00 50.00 N ATOM 418 NH2 ARG A 28 15.922 -0.192 3.138 1.00 50.00 N ATOM 0 H ARG A 28 8.963 -0.863 2.405 1.00 16.66 H new ATOM 0 HA ARG A 28 10.949 -0.385 4.545 1.00 16.66 H new ATOM 0 HB2 ARG A 28 12.145 -0.576 2.557 1.00 16.66 H new ATOM 0 HB3 ARG A 28 10.804 -0.042 1.563 1.00 16.66 H new ATOM 0 HG2 ARG A 28 12.440 1.736 1.516 1.00 16.66 H new ATOM 0 HG3 ARG A 28 11.123 2.305 2.522 1.00 16.66 H new ATOM 0 HD2 ARG A 28 12.897 2.798 3.942 1.00 50.00 H new ATOM 0 HD3 ARG A 28 12.564 1.164 4.481 1.00 50.00 H new ATOM 0 HE ARG A 28 14.839 2.018 2.744 1.00 50.00 H new ATOM 0 HH11 ARG A 28 13.016 -0.486 4.404 1.00 50.00 H new ATOM 0 HH12 ARG A 28 14.325 -1.669 4.325 1.00 50.00 H new ATOM 0 HH21 ARG A 28 16.508 0.485 2.650 1.00 50.00 H new ATOM 0 HH22 ARG A 28 16.282 -1.124 3.342 1.00 50.00 H new ATOM 432 N CYS A 29 8.485 1.556 3.734 1.00 16.66 N ATOM 433 CA CYS A 29 7.855 2.810 4.125 1.00 16.66 C ATOM 434 C CYS A 29 7.052 2.628 5.420 1.00 16.66 C ATOM 435 O CYS A 29 6.923 3.562 6.208 1.00 16.66 O ATOM 436 CB CYS A 29 6.947 3.344 3.007 1.00 16.66 C ATOM 437 SG CYS A 29 6.967 2.237 1.500 1.00 16.66 S ATOM 0 H CYS A 29 7.902 0.928 3.181 1.00 16.66 H new ATOM 0 HA CYS A 29 8.644 3.541 4.301 1.00 16.66 H new ATOM 0 HB2 CYS A 29 5.926 3.431 3.379 1.00 16.66 H new ATOM 0 HB3 CYS A 29 7.270 4.346 2.725 1.00 16.66 H new ATOM 0 HG CYS A 29 6.614 2.922 0.453 1.00 16.66 H new ATOM 442 N GLN A 30 6.549 1.413 5.641 1.00 16.66 N ATOM 443 CA GLN A 30 5.790 1.087 6.852 1.00 16.66 C ATOM 444 C GLN A 30 4.353 1.641 6.839 1.00 16.66 C ATOM 445 O GLN A 30 3.767 1.851 7.900 1.00 16.66 O ATOM 446 CB GLN A 30 6.565 1.593 8.091 1.00 16.66 C ATOM 447 CG GLN A 30 5.976 2.908 8.636 1.00 16.66 C ATOM 448 CD GLN A 30 7.066 3.721 9.327 1.00 16.66 C ATOM 449 OE1 GLN A 30 7.558 3.328 10.385 1.00 16.66 O ATOM 450 NE2 GLN A 30 7.475 4.838 8.790 1.00 16.66 N ATOM 0 H GLN A 30 6.654 0.632 4.993 1.00 16.66 H new ATOM 0 HA GLN A 30 5.688 0.003 6.892 1.00 16.66 H new ATOM 0 HB2 GLN A 30 6.540 0.832 8.871 1.00 16.66 H new ATOM 0 HB3 GLN A 30 7.612 1.745 7.828 1.00 16.66 H new ATOM 0 HG2 GLN A 30 5.541 3.486 7.821 1.00 16.66 H new ATOM 0 HG3 GLN A 30 5.171 2.692 9.339 1.00 16.66 H new ATOM 0 HE21 GLN A 30 7.066 5.162 7.913 1.00 16.66 H new ATOM 0 HE22 GLN A 30 8.203 5.387 9.247 1.00 16.66 H new ATOM 459 N ASN A 31 3.767 1.850 5.656 1.00 16.66 N ATOM 460 CA ASN A 31 2.396 2.347 5.584 1.00 16.66 C ATOM 461 C ASN A 31 1.591 1.518 4.595 1.00 16.66 C ATOM 462 O ASN A 31 2.155 0.706 3.864 1.00 16.66 O ATOM 463 CB ASN A 31 2.375 3.821 5.210 1.00 16.66 C ATOM 464 CG ASN A 31 3.292 4.077 4.028 1.00 16.66 C ATOM 465 OD1 ASN A 31 3.250 3.343 3.049 1.00 50.00 O ATOM 466 ND2 ASN A 31 4.127 5.080 4.062 1.00 50.00 N ATOM 0 H ASN A 31 4.213 1.686 4.753 1.00 16.66 H new ATOM 0 HA ASN A 31 1.936 2.250 6.567 1.00 16.66 H new ATOM 0 HB2 ASN A 31 1.358 4.126 4.963 1.00 16.66 H new ATOM 0 HB3 ASN A 31 2.691 4.424 6.061 1.00 16.66 H new ATOM 0 HD21 ASN A 31 4.747 5.254 3.271 1.00 50.00 H new ATOM 0 HD22 ASN A 31 4.159 5.689 4.879 1.00 50.00 H new ATOM 473 N TRP A 32 0.268 1.681 4.610 1.00 16.66 N ATOM 474 CA TRP A 32 -0.593 0.878 3.741 1.00 16.66 C ATOM 475 C TRP A 32 -1.445 1.716 2.787 1.00 16.66 C ATOM 476 O TRP A 32 -1.932 2.781 3.141 1.00 16.66 O ATOM 477 CB TRP A 32 -1.529 0.054 4.626 1.00 16.66 C ATOM 478 CG TRP A 32 -1.149 0.329 6.002 1.00 16.66 C ATOM 479 CD1 TRP A 32 -1.744 1.167 6.857 1.00 16.66 C ATOM 480 CD2 TRP A 32 -0.027 -0.206 6.647 1.00 16.66 C ATOM 481 NE1 TRP A 32 -1.018 1.168 8.033 1.00 16.66 N ATOM 482 CE2 TRP A 32 0.065 0.320 7.935 1.00 16.66 C ATOM 483 CE3 TRP A 32 0.910 -1.108 6.207 1.00 16.66 C ATOM 484 CZ2 TRP A 32 1.092 -0.053 8.766 1.00 16.66 C ATOM 485 CZ3 TRP A 32 1.941 -1.492 7.022 1.00 16.66 C ATOM 486 CH2 TRP A 32 2.041 -0.963 8.303 1.00 16.66 C ATOM 0 H TRP A 32 -0.224 2.349 5.203 1.00 16.66 H new ATOM 0 HA TRP A 32 0.057 0.254 3.127 1.00 16.66 H new ATOM 0 HB2 TRP A 32 -2.569 0.327 4.449 1.00 16.66 H new ATOM 0 HB3 TRP A 32 -1.436 -1.009 4.404 1.00 16.66 H new ATOM 0 HD1 TRP A 32 -2.637 1.743 6.663 1.00 16.66 H new ATOM 0 HE1 TRP A 32 -1.251 1.719 8.859 1.00 16.66 H new ATOM 0 HE3 TRP A 32 0.833 -1.518 5.211 1.00 16.66 H new ATOM 0 HZ2 TRP A 32 1.164 0.353 9.764 1.00 16.66 H new ATOM 0 HZ3 TRP A 32 2.674 -2.203 6.671 1.00 16.66 H new ATOM 0 HH2 TRP A 32 2.859 -1.259 8.944 1.00 16.66 H new ATOM 497 N TYR A 33 -1.664 1.193 1.587 1.00 16.66 N ATOM 498 CA TYR A 33 -2.523 1.875 0.608 1.00 16.66 C ATOM 499 C TYR A 33 -3.522 0.894 0.000 1.00 16.66 C ATOM 500 O TYR A 33 -3.184 -0.272 -0.208 1.00 16.66 O ATOM 501 CB TYR A 33 -1.694 2.442 -0.543 1.00 16.66 C ATOM 502 CG TYR A 33 -0.275 2.644 -0.108 1.00 16.66 C ATOM 503 CD1 TYR A 33 0.067 3.703 0.736 1.00 16.66 C ATOM 504 CD2 TYR A 33 0.704 1.768 -0.567 1.00 16.66 C ATOM 505 CE1 TYR A 33 1.392 3.885 1.117 1.00 16.66 C ATOM 506 CE2 TYR A 33 2.026 1.943 -0.188 1.00 16.66 C ATOM 507 CZ TYR A 33 2.376 3.008 0.658 1.00 50.00 C ATOM 508 OH TYR A 33 3.684 3.201 1.039 1.00 50.00 O ATOM 0 H TYR A 33 -1.268 0.310 1.264 1.00 16.66 H new ATOM 0 HA TYR A 33 -3.038 2.677 1.138 1.00 16.66 H new ATOM 0 HB2 TYR A 33 -1.728 1.762 -1.394 1.00 16.66 H new ATOM 0 HB3 TYR A 33 -2.119 3.389 -0.875 1.00 16.66 H new ATOM 0 HD1 TYR A 33 -0.696 4.379 1.092 1.00 16.66 H new ATOM 0 HD2 TYR A 33 0.434 0.951 -1.219 1.00 16.66 H new ATOM 0 HE1 TYR A 33 1.659 4.704 1.768 1.00 16.66 H new ATOM 0 HE2 TYR A 33 2.785 1.262 -0.543 1.00 16.66 H new ATOM 0 HH TYR A 33 3.726 3.333 2.009 1.00 50.00 H new ATOM 518 N HIS A 34 -4.737 1.360 -0.335 1.00 16.66 N ATOM 519 CA HIS A 34 -5.677 0.479 -0.977 1.00 16.66 C ATOM 520 C HIS A 34 -4.980 -0.076 -2.208 1.00 16.66 C ATOM 521 O HIS A 34 -4.191 0.621 -2.860 1.00 16.66 O ATOM 522 CB HIS A 34 -6.957 1.222 -1.396 1.00 16.66 C ATOM 523 CG HIS A 34 -7.138 2.486 -0.587 1.00 16.66 C ATOM 524 ND1 HIS A 34 -6.789 3.752 -1.057 1.00 16.66 N ATOM 525 CD2 HIS A 34 -7.725 2.696 0.627 1.00 16.66 C ATOM 526 CE1 HIS A 34 -7.205 4.645 -0.133 1.00 16.66 C ATOM 527 NE2 HIS A 34 -7.774 4.052 0.911 1.00 16.66 N ATOM 0 H HIS A 34 -5.067 2.311 -0.172 1.00 16.66 H new ATOM 0 HA HIS A 34 -5.979 -0.310 -0.289 1.00 16.66 H new ATOM 0 HB2 HIS A 34 -6.908 1.468 -2.457 1.00 16.66 H new ATOM 0 HB3 HIS A 34 -7.821 0.571 -1.259 1.00 16.66 H new ATOM 0 HD1 HIS A 34 -6.310 3.963 -1.933 1.00 16.66 H new ATOM 0 HD2 HIS A 34 -8.098 1.916 1.275 1.00 16.66 H new ATOM 0 HE1 HIS A 34 -7.089 5.714 -0.231 1.00 16.66 H new ATOM 536 N GLY A 35 -5.238 -1.325 -2.510 1.00 16.66 N ATOM 537 CA GLY A 35 -4.583 -1.948 -3.650 1.00 16.66 C ATOM 538 C GLY A 35 -4.539 -1.019 -4.848 1.00 16.66 C ATOM 539 O GLY A 35 -3.466 -0.696 -5.358 1.00 16.66 O ATOM 0 H GLY A 35 -5.883 -1.926 -1.998 1.00 16.66 H new ATOM 0 HA2 GLY A 35 -3.568 -2.235 -3.375 1.00 16.66 H new ATOM 0 HA3 GLY A 35 -5.111 -2.863 -3.918 1.00 16.66 H new ATOM 543 N ARG A 36 -5.703 -0.586 -5.290 1.00 16.66 N ATOM 544 CA ARG A 36 -5.779 0.313 -6.426 1.00 16.66 C ATOM 545 C ARG A 36 -5.283 1.686 -6.038 1.00 16.66 C ATOM 546 O ARG A 36 -4.951 2.502 -6.899 1.00 16.66 O ATOM 547 CB ARG A 36 -7.212 0.398 -6.956 1.00 16.66 C ATOM 548 CG ARG A 36 -8.175 0.716 -5.801 1.00 16.66 C ATOM 549 CD ARG A 36 -8.729 -0.583 -5.195 1.00 50.00 C ATOM 550 NE ARG A 36 -10.050 -0.867 -5.742 1.00 50.00 N ATOM 551 CZ ARG A 36 -11.116 -0.171 -5.360 1.00 50.00 C ATOM 552 NH1 ARG A 36 -10.989 0.787 -4.484 1.00 50.00 N ATOM 553 NH2 ARG A 36 -12.289 -0.445 -5.862 1.00 50.00 N ATOM 0 H ARG A 36 -6.604 -0.839 -4.884 1.00 16.66 H new ATOM 0 HA ARG A 36 -5.144 -0.081 -7.219 1.00 16.66 H new ATOM 0 HB2 ARG A 36 -7.281 1.170 -7.722 1.00 16.66 H new ATOM 0 HB3 ARG A 36 -7.492 -0.544 -7.427 1.00 16.66 H new ATOM 0 HG2 ARG A 36 -7.656 1.291 -5.034 1.00 16.66 H new ATOM 0 HG3 ARG A 36 -8.996 1.335 -6.163 1.00 16.66 H new ATOM 0 HD2 ARG A 36 -8.053 -1.411 -5.409 1.00 50.00 H new ATOM 0 HD3 ARG A 36 -8.788 -0.491 -4.110 1.00 50.00 H new ATOM 0 HE ARG A 36 -10.158 -1.613 -6.430 1.00 50.00 H new ATOM 0 HH11 ARG A 36 -10.072 1.002 -4.092 1.00 50.00 H new ATOM 0 HH12 ARG A 36 -11.807 1.321 -4.191 1.00 50.00 H new ATOM 0 HH21 ARG A 36 -12.388 -1.194 -6.548 1.00 50.00 H new ATOM 0 HH22 ARG A 36 -13.107 0.089 -5.569 1.00 50.00 H new ATOM 567 N CYS A 37 -5.238 1.950 -4.741 1.00 16.66 N ATOM 568 CA CYS A 37 -4.783 3.244 -4.287 1.00 16.66 C ATOM 569 C CYS A 37 -3.470 3.576 -4.975 1.00 16.66 C ATOM 570 O CYS A 37 -3.163 4.738 -5.237 1.00 16.66 O ATOM 571 CB CYS A 37 -4.581 3.246 -2.772 1.00 16.66 C ATOM 572 SG CYS A 37 -4.800 4.946 -2.123 1.00 16.66 S ATOM 0 H CYS A 37 -5.505 1.299 -4.003 1.00 16.66 H new ATOM 0 HA CYS A 37 -5.537 3.991 -4.535 1.00 16.66 H new ATOM 0 HB2 CYS A 37 -5.294 2.571 -2.299 1.00 16.66 H new ATOM 0 HB3 CYS A 37 -3.584 2.878 -2.528 1.00 16.66 H new ATOM 0 HG CYS A 37 -3.792 5.253 -1.361 1.00 16.66 H new ATOM 577 N VAL A 38 -2.702 2.531 -5.264 1.00 16.66 N ATOM 578 CA VAL A 38 -1.412 2.695 -5.927 1.00 16.66 C ATOM 579 C VAL A 38 -1.398 1.993 -7.279 1.00 16.66 C ATOM 580 O VAL A 38 -0.348 1.838 -7.904 1.00 16.66 O ATOM 581 CB VAL A 38 -0.317 2.155 -5.018 1.00 16.66 C ATOM 582 CG1 VAL A 38 -0.546 2.740 -3.639 1.00 16.66 C ATOM 583 CG2 VAL A 38 -0.398 0.631 -4.922 1.00 16.66 C ATOM 0 H VAL A 38 -2.948 1.564 -5.051 1.00 16.66 H new ATOM 0 HA VAL A 38 -1.235 3.754 -6.114 1.00 16.66 H new ATOM 0 HB VAL A 38 0.661 2.426 -5.416 1.00 16.66 H new ATOM 0 HG11 VAL A 38 0.222 2.375 -2.957 1.00 16.66 H new ATOM 0 HG12 VAL A 38 -0.497 3.828 -3.692 1.00 16.66 H new ATOM 0 HG13 VAL A 38 -1.528 2.439 -3.275 1.00 16.66 H new ATOM 0 HG21 VAL A 38 0.393 0.265 -4.268 1.00 16.66 H new ATOM 0 HG22 VAL A 38 -1.367 0.343 -4.515 1.00 16.66 H new ATOM 0 HG23 VAL A 38 -0.278 0.197 -5.915 1.00 16.66 H new ATOM 593 N GLY A 39 -2.579 1.591 -7.734 1.00 16.66 N ATOM 594 CA GLY A 39 -2.710 0.928 -9.029 1.00 16.66 C ATOM 595 C GLY A 39 -2.103 -0.467 -9.011 1.00 16.66 C ATOM 596 O GLY A 39 -1.369 -0.842 -9.926 1.00 16.66 O ATOM 0 H GLY A 39 -3.457 1.711 -7.229 1.00 16.66 H new ATOM 0 HA2 GLY A 39 -3.764 0.863 -9.299 1.00 16.66 H new ATOM 0 HA3 GLY A 39 -2.221 1.528 -9.796 1.00 16.66 H new ATOM 600 N ILE A 40 -2.399 -1.229 -7.965 1.00 16.66 N ATOM 601 CA ILE A 40 -1.859 -2.578 -7.843 1.00 16.66 C ATOM 602 C ILE A 40 -2.944 -3.627 -8.050 1.00 16.66 C ATOM 603 O ILE A 40 -4.136 -3.318 -8.057 1.00 16.66 O ATOM 604 CB ILE A 40 -1.210 -2.753 -6.461 1.00 16.66 C ATOM 605 CG1 ILE A 40 0.142 -3.462 -6.624 1.00 16.66 C ATOM 606 CG2 ILE A 40 -2.124 -3.563 -5.531 1.00 16.66 C ATOM 607 CD1 ILE A 40 0.592 -4.046 -5.286 1.00 16.66 C ATOM 0 H ILE A 40 -3.004 -0.940 -7.196 1.00 16.66 H new ATOM 0 HA ILE A 40 -1.106 -2.718 -8.618 1.00 16.66 H new ATOM 0 HB ILE A 40 -1.056 -1.771 -6.013 1.00 16.66 H new ATOM 0 HG12 ILE A 40 0.058 -4.256 -7.366 1.00 16.66 H new ATOM 0 HG13 ILE A 40 0.889 -2.758 -6.992 1.00 16.66 H new ATOM 0 HG21 ILE A 40 -1.646 -3.675 -4.558 1.00 16.66 H new ATOM 0 HG22 ILE A 40 -3.074 -3.042 -5.410 1.00 16.66 H new ATOM 0 HG23 ILE A 40 -2.302 -4.548 -5.963 1.00 16.66 H new ATOM 0 HD11 ILE A 40 1.552 -4.547 -5.412 1.00 16.66 H new ATOM 0 HD12 ILE A 40 0.694 -3.244 -4.555 1.00 16.66 H new ATOM 0 HD13 ILE A 40 -0.149 -4.764 -4.935 1.00 16.66 H new ATOM 619 N LEU A 41 -2.514 -4.872 -8.212 1.00 16.66 N ATOM 620 CA LEU A 41 -3.441 -5.973 -8.414 1.00 16.66 C ATOM 621 C LEU A 41 -4.338 -6.151 -7.210 1.00 16.66 C ATOM 622 O LEU A 41 -4.074 -5.630 -6.128 1.00 16.66 O ATOM 623 CB LEU A 41 -2.712 -7.279 -8.656 1.00 25.00 C ATOM 624 CG LEU A 41 -1.670 -7.106 -9.764 1.00 25.00 C ATOM 625 CD1 LEU A 41 -0.992 -8.451 -10.039 1.00 50.00 C ATOM 626 CD2 LEU A 41 -2.354 -6.611 -11.042 1.00 50.00 C ATOM 0 H LEU A 41 -1.530 -5.142 -8.207 1.00 16.66 H new ATOM 0 HA LEU A 41 -4.036 -5.722 -9.292 1.00 16.66 H new ATOM 0 HB2 LEU A 41 -2.226 -7.608 -7.738 1.00 25.00 H new ATOM 0 HB3 LEU A 41 -3.425 -8.055 -8.935 1.00 25.00 H new ATOM 0 HG LEU A 41 -0.924 -6.377 -9.448 1.00 25.00 H new ATOM 0 HD11 LEU A 41 -0.250 -8.330 -10.828 1.00 50.00 H new ATOM 0 HD12 LEU A 41 -0.503 -8.804 -9.131 1.00 50.00 H new ATOM 0 HD13 LEU A 41 -1.740 -9.178 -10.354 1.00 50.00 H new ATOM 0 HD21 LEU A 41 -1.610 -6.489 -11.829 1.00 50.00 H new ATOM 0 HD22 LEU A 41 -3.102 -7.338 -11.359 1.00 50.00 H new ATOM 0 HD23 LEU A 41 -2.838 -5.654 -10.848 1.00 50.00 H new ATOM 638 N GLN A 42 -5.405 -6.895 -7.412 1.00 16.66 N ATOM 639 CA GLN A 42 -6.343 -7.152 -6.343 1.00 16.66 C ATOM 640 C GLN A 42 -5.825 -8.250 -5.438 1.00 16.66 C ATOM 641 O GLN A 42 -5.698 -8.077 -4.226 1.00 16.66 O ATOM 642 CB GLN A 42 -7.685 -7.578 -6.915 1.00 16.66 C ATOM 643 CG GLN A 42 -8.718 -7.519 -5.799 1.00 16.66 C ATOM 644 CD GLN A 42 -9.237 -6.095 -5.668 1.00 25.00 C ATOM 645 OE1 GLN A 42 -8.550 -5.119 -6.197 1.00 25.00 O flip ATOM 646 NE2 GLN A 42 -10.292 -5.863 -5.076 1.00 25.00 N flip ATOM 0 H GLN A 42 -5.643 -7.330 -8.303 1.00 16.66 H new ATOM 0 HA GLN A 42 -6.463 -6.234 -5.768 1.00 16.66 H new ATOM 0 HB2 GLN A 42 -7.974 -6.921 -7.736 1.00 16.66 H new ATOM 0 HB3 GLN A 42 -7.622 -8.587 -7.321 1.00 16.66 H new ATOM 0 HG2 GLN A 42 -9.542 -8.200 -6.014 1.00 16.66 H new ATOM 0 HG3 GLN A 42 -8.273 -7.844 -4.859 1.00 16.66 H new ATOM 0 HE21 GLN A 42 -10.825 -6.629 -4.664 1.00 25.00 H new ATOM 0 HE22 GLN A 42 -10.633 -4.905 -4.997 1.00 25.00 H new ATOM 655 N SER A 43 -5.524 -9.382 -6.053 1.00 16.66 N ATOM 656 CA SER A 43 -5.014 -10.523 -5.325 1.00 16.66 C ATOM 657 C SER A 43 -3.642 -10.197 -4.762 1.00 16.66 C ATOM 658 O SER A 43 -3.148 -10.893 -3.879 1.00 16.66 O ATOM 659 CB SER A 43 -4.936 -11.738 -6.249 1.00 50.00 C ATOM 660 OG SER A 43 -6.239 -12.051 -6.723 1.00 50.00 O ATOM 0 H SER A 43 -5.626 -9.531 -7.057 1.00 16.66 H new ATOM 0 HA SER A 43 -5.687 -10.756 -4.500 1.00 16.66 H new ATOM 0 HB2 SER A 43 -4.272 -11.530 -7.088 1.00 50.00 H new ATOM 0 HB3 SER A 43 -4.517 -12.590 -5.714 1.00 50.00 H new ATOM 0 HG SER A 43 -6.193 -12.829 -7.317 1.00 50.00 H new ATOM 666 N GLU A 44 -3.035 -9.128 -5.283 1.00 16.66 N ATOM 667 CA GLU A 44 -1.709 -8.716 -4.833 1.00 16.66 C ATOM 668 C GLU A 44 -1.627 -8.815 -3.326 1.00 16.66 C ATOM 669 O GLU A 44 -0.580 -9.119 -2.764 1.00 16.66 O ATOM 670 CB GLU A 44 -1.429 -7.274 -5.271 1.00 16.66 C ATOM 671 CG GLU A 44 -0.231 -7.236 -6.234 1.00 16.66 C ATOM 672 CD GLU A 44 1.079 -7.261 -5.454 1.00 25.00 C ATOM 673 OE1 GLU A 44 1.042 -7.006 -4.261 1.00 50.00 O ATOM 674 OE2 GLU A 44 2.100 -7.533 -6.062 1.00 50.00 O ATOM 0 H GLU A 44 -3.439 -8.538 -6.011 1.00 16.66 H new ATOM 0 HA GLU A 44 -0.964 -9.374 -5.280 1.00 16.66 H new ATOM 0 HB2 GLU A 44 -2.310 -6.856 -5.758 1.00 16.66 H new ATOM 0 HB3 GLU A 44 -1.223 -6.654 -4.398 1.00 16.66 H new ATOM 0 HG2 GLU A 44 -0.274 -8.088 -6.912 1.00 16.66 H new ATOM 0 HG3 GLU A 44 -0.279 -6.337 -6.849 1.00 16.66 H new ATOM 681 N ALA A 45 -2.742 -8.567 -2.681 1.00 16.66 N ATOM 682 CA ALA A 45 -2.796 -8.643 -1.240 1.00 16.66 C ATOM 683 C ALA A 45 -2.704 -10.102 -0.778 1.00 16.66 C ATOM 684 O ALA A 45 -2.080 -10.403 0.239 1.00 16.66 O ATOM 685 CB ALA A 45 -4.109 -8.007 -0.761 1.00 25.00 C ATOM 0 H ALA A 45 -3.622 -8.312 -3.129 1.00 16.66 H new ATOM 0 HA ALA A 45 -1.952 -8.103 -0.811 1.00 16.66 H new ATOM 0 HB1 ALA A 45 -4.162 -8.058 0.326 1.00 25.00 H new ATOM 0 HB2 ALA A 45 -4.145 -6.965 -1.078 1.00 25.00 H new ATOM 0 HB3 ALA A 45 -4.953 -8.546 -1.191 1.00 25.00 H new ATOM 691 N GLU A 46 -3.359 -10.996 -1.522 1.00 16.66 N ATOM 692 CA GLU A 46 -3.379 -12.420 -1.172 1.00 16.66 C ATOM 693 C GLU A 46 -2.215 -13.215 -1.758 1.00 16.66 C ATOM 694 O GLU A 46 -2.015 -14.379 -1.409 1.00 16.66 O ATOM 695 CB GLU A 46 -4.710 -13.035 -1.621 1.00 25.00 C ATOM 696 CG GLU A 46 -4.924 -14.391 -0.941 1.00 25.00 C ATOM 697 CD GLU A 46 -5.135 -14.196 0.557 1.00 25.00 C ATOM 698 OE1 GLU A 46 -5.556 -13.117 0.941 1.00 50.00 O ATOM 699 OE2 GLU A 46 -4.871 -15.129 1.299 1.00 50.00 O ATOM 0 H GLU A 46 -3.880 -10.762 -2.367 1.00 16.66 H new ATOM 0 HA GLU A 46 -3.270 -12.478 -0.089 1.00 16.66 H new ATOM 0 HB2 GLU A 46 -5.531 -12.362 -1.373 1.00 25.00 H new ATOM 0 HB3 GLU A 46 -4.715 -13.159 -2.704 1.00 25.00 H new ATOM 0 HG2 GLU A 46 -5.788 -14.893 -1.376 1.00 25.00 H new ATOM 0 HG3 GLU A 46 -4.061 -15.034 -1.114 1.00 25.00 H new ATOM 706 N LEU A 47 -1.473 -12.612 -2.659 1.00 16.66 N ATOM 707 CA LEU A 47 -0.360 -13.306 -3.306 1.00 16.66 C ATOM 708 C LEU A 47 0.959 -12.688 -2.982 1.00 16.66 C ATOM 709 O LEU A 47 1.944 -12.935 -3.677 1.00 16.66 O ATOM 710 CB LEU A 47 -0.574 -13.292 -4.809 1.00 16.66 C ATOM 711 CG LEU A 47 -0.784 -11.836 -5.235 1.00 16.66 C ATOM 712 CD1 LEU A 47 0.569 -11.142 -5.435 1.00 16.66 C ATOM 713 CD2 LEU A 47 -1.616 -11.778 -6.517 1.00 16.66 C ATOM 0 H LEU A 47 -1.611 -11.649 -2.965 1.00 16.66 H new ATOM 0 HA LEU A 47 -0.339 -14.329 -2.930 1.00 16.66 H new ATOM 0 HB2 LEU A 47 0.287 -13.720 -5.322 1.00 16.66 H new ATOM 0 HB3 LEU A 47 -1.439 -13.898 -5.078 1.00 16.66 H new ATOM 0 HG LEU A 47 -1.326 -11.311 -4.448 1.00 16.66 H new ATOM 0 HD11 LEU A 47 0.406 -10.108 -5.738 1.00 16.66 H new ATOM 0 HD12 LEU A 47 1.130 -11.163 -4.501 1.00 16.66 H new ATOM 0 HD13 LEU A 47 1.134 -11.662 -6.209 1.00 16.66 H new ATOM 0 HD21 LEU A 47 -1.759 -10.738 -6.811 1.00 16.66 H new ATOM 0 HD22 LEU A 47 -1.096 -12.312 -7.313 1.00 16.66 H new ATOM 0 HD23 LEU A 47 -2.586 -12.243 -6.342 1.00 16.66 H new ATOM 725 N ILE A 48 1.001 -11.875 -1.953 1.00 16.66 N ATOM 726 CA ILE A 48 2.246 -11.248 -1.630 1.00 16.66 C ATOM 727 C ILE A 48 2.698 -11.487 -0.204 1.00 16.66 C ATOM 728 O ILE A 48 1.914 -11.847 0.675 1.00 16.66 O ATOM 729 CB ILE A 48 2.140 -9.771 -1.907 1.00 25.00 C ATOM 730 CG1 ILE A 48 3.526 -9.289 -2.273 1.00 25.00 C ATOM 731 CG2 ILE A 48 1.607 -9.028 -0.680 1.00 25.00 C ATOM 732 CD1 ILE A 48 3.589 -9.093 -3.770 1.00 25.00 C ATOM 0 H ILE A 48 0.214 -11.642 -1.348 1.00 16.66 H new ATOM 0 HA ILE A 48 3.008 -11.704 -2.261 1.00 16.66 H new ATOM 0 HB ILE A 48 1.441 -9.578 -2.721 1.00 25.00 H new ATOM 0 HG12 ILE A 48 3.749 -8.354 -1.759 1.00 25.00 H new ATOM 0 HG13 ILE A 48 4.275 -10.014 -1.955 1.00 25.00 H new ATOM 0 HG21 ILE A 48 1.538 -7.963 -0.901 1.00 25.00 H new ATOM 0 HG22 ILE A 48 0.619 -9.410 -0.424 1.00 25.00 H new ATOM 0 HG23 ILE A 48 2.284 -9.181 0.160 1.00 25.00 H new ATOM 0 HD11 ILE A 48 4.583 -8.745 -4.050 1.00 25.00 H new ATOM 0 HD12 ILE A 48 3.382 -10.039 -4.270 1.00 25.00 H new ATOM 0 HD13 ILE A 48 2.848 -8.353 -4.072 1.00 25.00 H new ATOM 744 N ASP A 49 3.998 -11.287 -0.004 1.00 25.00 N ATOM 745 CA ASP A 49 4.615 -11.480 1.291 1.00 25.00 C ATOM 746 C ASP A 49 5.470 -10.274 1.676 1.00 25.00 C ATOM 747 O ASP A 49 5.412 -9.804 2.812 1.00 25.00 O ATOM 748 CB ASP A 49 5.487 -12.728 1.237 1.00 25.00 C ATOM 749 CG ASP A 49 5.960 -13.100 2.638 1.00 25.00 C ATOM 750 OD1 ASP A 49 5.529 -12.454 3.580 1.00 50.00 O ATOM 751 OD2 ASP A 49 6.749 -14.025 2.750 1.00 50.00 O ATOM 0 H ASP A 49 4.644 -10.988 -0.735 1.00 25.00 H new ATOM 0 HA ASP A 49 3.833 -11.595 2.042 1.00 25.00 H new ATOM 0 HB2 ASP A 49 4.925 -13.555 0.803 1.00 25.00 H new ATOM 0 HB3 ASP A 49 6.346 -12.553 0.590 1.00 25.00 H new ATOM 756 N GLU A 50 6.266 -9.779 0.727 1.00 16.66 N ATOM 757 CA GLU A 50 7.127 -8.634 0.978 1.00 16.66 C ATOM 758 C GLU A 50 6.795 -7.504 0.025 1.00 16.66 C ATOM 759 O GLU A 50 7.685 -6.956 -0.627 1.00 16.66 O ATOM 760 CB GLU A 50 8.596 -9.026 0.803 1.00 50.00 C ATOM 761 CG GLU A 50 9.056 -9.832 2.015 1.00 50.00 C ATOM 762 CD GLU A 50 10.520 -10.227 1.856 1.00 50.00 C ATOM 763 OE1 GLU A 50 11.059 -10.007 0.785 1.00 50.00 O ATOM 764 OE2 GLU A 50 11.080 -10.745 2.808 1.00 50.00 O ATOM 0 H GLU A 50 6.329 -10.156 -0.219 1.00 16.66 H new ATOM 0 HA GLU A 50 6.961 -8.301 2.003 1.00 16.66 H new ATOM 0 HB2 GLU A 50 8.721 -9.614 -0.106 1.00 50.00 H new ATOM 0 HB3 GLU A 50 9.211 -8.133 0.692 1.00 50.00 H new ATOM 0 HG2 GLU A 50 8.927 -9.244 2.923 1.00 50.00 H new ATOM 0 HG3 GLU A 50 8.440 -10.725 2.123 1.00 50.00 H new ATOM 771 N TYR A 51 5.524 -7.129 -0.044 1.00 16.66 N ATOM 772 CA TYR A 51 5.157 -6.036 -0.912 1.00 16.66 C ATOM 773 C TYR A 51 5.770 -4.775 -0.371 1.00 16.66 C ATOM 774 O TYR A 51 5.728 -4.522 0.832 1.00 16.66 O ATOM 775 CB TYR A 51 3.640 -5.827 -0.972 1.00 16.66 C ATOM 776 CG TYR A 51 3.373 -4.402 -1.404 1.00 16.66 C ATOM 777 CD1 TYR A 51 3.431 -3.363 -0.461 1.00 16.66 C ATOM 778 CD2 TYR A 51 3.084 -4.116 -2.741 1.00 16.66 C ATOM 779 CE1 TYR A 51 3.196 -2.043 -0.857 1.00 16.66 C ATOM 780 CE2 TYR A 51 2.850 -2.793 -3.137 1.00 16.66 C ATOM 781 CZ TYR A 51 2.905 -1.759 -2.197 1.00 16.66 C ATOM 782 OH TYR A 51 2.664 -0.461 -2.593 1.00 16.66 O ATOM 0 H TYR A 51 4.757 -7.555 0.476 1.00 16.66 H new ATOM 0 HA TYR A 51 5.513 -6.273 -1.915 1.00 16.66 H new ATOM 0 HB2 TYR A 51 3.188 -6.528 -1.674 1.00 16.66 H new ATOM 0 HB3 TYR A 51 3.192 -6.018 0.003 1.00 16.66 H new ATOM 0 HD1 TYR A 51 3.657 -3.584 0.572 1.00 16.66 H new ATOM 0 HD2 TYR A 51 3.041 -4.914 -3.468 1.00 16.66 H new ATOM 0 HE1 TYR A 51 3.239 -1.244 -0.131 1.00 16.66 H new ATOM 0 HE2 TYR A 51 2.627 -2.571 -4.170 1.00 16.66 H new ATOM 0 HH TYR A 51 2.142 -0.000 -1.903 1.00 16.66 H new ATOM 792 N VAL A 52 6.305 -3.970 -1.257 1.00 16.66 N ATOM 793 CA VAL A 52 6.881 -2.719 -0.843 1.00 16.66 C ATOM 794 C VAL A 52 6.107 -1.592 -1.475 1.00 16.66 C ATOM 795 O VAL A 52 5.470 -1.760 -2.514 1.00 16.66 O ATOM 796 CB VAL A 52 8.354 -2.640 -1.184 1.00 50.00 C ATOM 797 CG1 VAL A 52 8.927 -1.413 -0.450 1.00 50.00 C ATOM 798 CG2 VAL A 52 9.039 -3.950 -0.723 1.00 50.00 C ATOM 0 H VAL A 52 6.352 -4.158 -2.258 1.00 16.66 H new ATOM 0 HA VAL A 52 6.813 -2.638 0.242 1.00 16.66 H new ATOM 0 HB VAL A 52 8.524 -2.531 -2.255 1.00 50.00 H new ATOM 0 HG11 VAL A 52 9.990 -1.321 -0.671 1.00 50.00 H new ATOM 0 HG12 VAL A 52 8.408 -0.514 -0.783 1.00 50.00 H new ATOM 0 HG13 VAL A 52 8.789 -1.534 0.624 1.00 50.00 H new ATOM 0 HG21 VAL A 52 10.102 -3.908 -0.962 1.00 50.00 H new ATOM 0 HG22 VAL A 52 8.913 -4.067 0.353 1.00 50.00 H new ATOM 0 HG23 VAL A 52 8.585 -4.798 -1.236 1.00 50.00 H new ATOM 808 N CYS A 53 6.131 -0.460 -0.816 1.00 16.66 N ATOM 809 CA CYS A 53 5.415 0.671 -1.255 1.00 16.66 C ATOM 810 C CYS A 53 6.174 1.404 -2.307 1.00 16.66 C ATOM 811 O CYS A 53 7.379 1.227 -2.471 1.00 16.66 O ATOM 812 CB CYS A 53 5.151 1.581 -0.077 1.00 16.66 C ATOM 813 SG CYS A 53 6.697 1.872 0.920 1.00 16.66 S ATOM 0 H CYS A 53 6.658 -0.315 0.045 1.00 16.66 H new ATOM 0 HA CYS A 53 4.469 0.344 -1.687 1.00 16.66 H new ATOM 0 HB2 CYS A 53 4.761 2.535 -0.433 1.00 16.66 H new ATOM 0 HB3 CYS A 53 4.384 1.141 0.560 1.00 16.66 H new ATOM 0 HG CYS A 53 6.762 3.124 1.264 1.00 16.66 H new ATOM 818 N PRO A 54 5.488 2.213 -3.022 1.00 16.66 N ATOM 819 CA PRO A 54 6.089 3.000 -4.101 1.00 16.66 C ATOM 820 C PRO A 54 6.818 4.217 -3.559 1.00 16.66 C ATOM 821 O PRO A 54 7.781 4.699 -4.154 1.00 16.66 O ATOM 822 CB PRO A 54 4.867 3.353 -4.906 1.00 16.66 C ATOM 823 CG PRO A 54 3.810 3.585 -3.903 1.00 16.66 C ATOM 824 CD PRO A 54 4.035 2.488 -2.885 1.00 16.66 C ATOM 0 HA PRO A 54 6.856 2.485 -4.679 1.00 16.66 H new ATOM 0 HB2 PRO A 54 5.037 4.241 -5.514 1.00 16.66 H new ATOM 0 HB3 PRO A 54 4.596 2.547 -5.588 1.00 16.66 H new ATOM 0 HG2 PRO A 54 3.896 4.574 -3.452 1.00 16.66 H new ATOM 0 HG3 PRO A 54 2.816 3.522 -4.346 1.00 16.66 H new ATOM 0 HD2 PRO A 54 3.777 2.811 -1.877 1.00 16.66 H new ATOM 0 HD3 PRO A 54 3.433 1.605 -3.100 1.00 16.66 H new ATOM 832 N GLN A 55 6.373 4.679 -2.398 1.00 16.66 N ATOM 833 CA GLN A 55 7.015 5.807 -1.746 1.00 16.66 C ATOM 834 C GLN A 55 8.327 5.328 -1.154 1.00 16.66 C ATOM 835 O GLN A 55 9.301 6.075 -1.054 1.00 16.66 O ATOM 836 CB GLN A 55 6.117 6.368 -0.640 1.00 16.66 C ATOM 837 CG GLN A 55 4.840 6.939 -1.259 1.00 16.66 C ATOM 838 CD GLN A 55 3.917 7.460 -0.163 1.00 50.00 C ATOM 839 OE1 GLN A 55 4.100 7.134 1.011 1.00 50.00 O ATOM 840 NE2 GLN A 55 2.931 8.253 -0.477 1.00 50.00 N ATOM 0 H GLN A 55 5.576 4.292 -1.893 1.00 16.66 H new ATOM 0 HA GLN A 55 7.194 6.601 -2.471 1.00 16.66 H new ATOM 0 HB2 GLN A 55 5.868 5.583 0.074 1.00 16.66 H new ATOM 0 HB3 GLN A 55 6.645 7.145 -0.088 1.00 16.66 H new ATOM 0 HG2 GLN A 55 5.089 7.745 -1.949 1.00 16.66 H new ATOM 0 HG3 GLN A 55 4.331 6.169 -1.839 1.00 16.66 H new ATOM 0 HE21 GLN A 55 2.782 8.521 -1.450 1.00 50.00 H new ATOM 0 HE22 GLN A 55 2.309 8.605 0.250 1.00 50.00 H new ATOM 849 N CYS A 56 8.327 4.058 -0.764 1.00 16.66 N ATOM 850 CA CYS A 56 9.500 3.434 -0.177 1.00 16.66 C ATOM 851 C CYS A 56 10.611 3.281 -1.209 1.00 16.66 C ATOM 852 O CYS A 56 11.788 3.482 -0.908 1.00 16.66 O ATOM 853 CB CYS A 56 9.139 2.042 0.337 1.00 16.66 C ATOM 854 SG CYS A 56 7.413 2.000 0.976 1.00 16.66 S ATOM 0 H CYS A 56 7.520 3.439 -0.846 1.00 16.66 H new ATOM 0 HA CYS A 56 9.845 4.071 0.638 1.00 16.66 H new ATOM 0 HB2 CYS A 56 9.251 1.314 -0.466 1.00 16.66 H new ATOM 0 HB3 CYS A 56 9.830 1.752 1.128 1.00 16.66 H new ATOM 0 HG CYS A 56 7.180 0.842 1.520 1.00 16.66 H new ATOM 859 N GLN A 57 10.227 2.901 -2.423 1.00 16.66 N ATOM 860 CA GLN A 57 11.196 2.695 -3.491 1.00 16.66 C ATOM 861 C GLN A 57 12.121 3.897 -3.619 1.00 16.66 C ATOM 862 O GLN A 57 13.290 3.750 -3.968 1.00 16.66 O ATOM 863 CB GLN A 57 10.473 2.448 -4.815 1.00 25.00 C ATOM 864 CG GLN A 57 9.767 1.092 -4.765 1.00 25.00 C ATOM 865 CD GLN A 57 8.970 0.872 -6.047 1.00 50.00 C ATOM 866 OE1 GLN A 57 8.695 1.823 -6.779 1.00 50.00 O ATOM 867 NE2 GLN A 57 8.580 -0.333 -6.363 1.00 50.00 N ATOM 0 H GLN A 57 9.257 2.730 -2.690 1.00 16.66 H new ATOM 0 HA GLN A 57 11.799 1.821 -3.244 1.00 16.66 H new ATOM 0 HB2 GLN A 57 9.748 3.241 -4.999 1.00 25.00 H new ATOM 0 HB3 GLN A 57 11.185 2.469 -5.640 1.00 25.00 H new ATOM 0 HG2 GLN A 57 10.500 0.295 -4.642 1.00 25.00 H new ATOM 0 HG3 GLN A 57 9.102 1.050 -3.902 1.00 25.00 H new ATOM 0 HE21 GLN A 57 8.809 -1.119 -5.755 1.00 50.00 H new ATOM 0 HE22 GLN A 57 8.046 -0.488 -7.218 1.00 50.00 H new ATOM 876 N SER A 58 11.604 5.082 -3.324 1.00 25.00 N ATOM 877 CA SER A 58 12.424 6.280 -3.403 1.00 25.00 C ATOM 878 C SER A 58 13.660 6.105 -2.528 1.00 25.00 C ATOM 879 O SER A 58 14.765 6.497 -2.904 1.00 25.00 O ATOM 880 CB SER A 58 11.627 7.497 -2.934 1.00 50.00 C ATOM 881 OG SER A 58 10.422 7.585 -3.684 1.00 50.00 O ATOM 0 H SER A 58 10.639 5.238 -3.033 1.00 25.00 H new ATOM 0 HA SER A 58 12.728 6.438 -4.438 1.00 25.00 H new ATOM 0 HB2 SER A 58 11.402 7.412 -1.871 1.00 50.00 H new ATOM 0 HB3 SER A 58 12.217 8.405 -3.063 1.00 50.00 H new ATOM 0 HG SER A 58 9.907 8.363 -3.385 1.00 50.00 H new ATOM 887 N THR A 59 13.463 5.496 -1.361 1.00 50.00 N ATOM 888 CA THR A 59 14.565 5.251 -0.438 1.00 50.00 C ATOM 889 C THR A 59 15.493 4.171 -0.986 1.00 50.00 C ATOM 890 O THR A 59 16.716 4.294 -0.915 1.00 50.00 O ATOM 891 CB THR A 59 14.021 4.816 0.925 1.00 50.00 C ATOM 892 OG1 THR A 59 13.104 5.792 1.399 1.00 50.00 O ATOM 893 CG2 THR A 59 15.176 4.674 1.917 1.00 50.00 C ATOM 0 H THR A 59 12.555 5.165 -1.035 1.00 50.00 H new ATOM 0 HA THR A 59 15.130 6.176 -0.324 1.00 50.00 H new ATOM 0 HB THR A 59 13.513 3.857 0.825 1.00 50.00 H new ATOM 0 HG1 THR A 59 12.753 5.515 2.271 1.00 50.00 H new ATOM 0 HG21 THR A 59 14.787 4.364 2.887 1.00 50.00 H new ATOM 0 HG22 THR A 59 15.879 3.925 1.552 1.00 50.00 H new ATOM 0 HG23 THR A 59 15.687 5.631 2.020 1.00 50.00 H new ATOM 901 N GLU A 60 14.904 3.107 -1.531 1.00 50.00 N ATOM 902 CA GLU A 60 15.689 2.008 -2.084 1.00 50.00 C ATOM 903 C GLU A 60 16.150 2.329 -3.502 1.00 50.00 C ATOM 904 O GLU A 60 15.471 3.041 -4.242 1.00 50.00 O ATOM 905 CB GLU A 60 14.856 0.724 -2.096 1.00 50.00 C ATOM 906 CG GLU A 60 14.471 0.353 -0.662 1.00 50.00 C ATOM 907 CD GLU A 60 13.701 -0.964 -0.653 1.00 50.00 C ATOM 908 OE1 GLU A 60 13.353 -1.431 -1.725 1.00 50.00 O ATOM 909 OE2 GLU A 60 13.473 -1.486 0.425 1.00 50.00 O ATOM 0 H GLU A 60 13.894 2.984 -1.601 1.00 50.00 H new ATOM 0 HA GLU A 60 16.568 1.868 -1.455 1.00 50.00 H new ATOM 0 HB2 GLU A 60 13.960 0.865 -2.700 1.00 50.00 H new ATOM 0 HB3 GLU A 60 15.424 -0.086 -2.553 1.00 50.00 H new ATOM 0 HG2 GLU A 60 15.367 0.264 -0.048 1.00 50.00 H new ATOM 0 HG3 GLU A 60 13.861 1.143 -0.224 1.00 50.00 H new ATOM 916 N ASP A 61 17.310 1.796 -3.878 1.00 50.00 N ATOM 917 CA ASP A 61 17.852 2.030 -5.212 1.00 50.00 C ATOM 918 C ASP A 61 17.330 0.987 -6.195 1.00 50.00 C ATOM 919 O ASP A 61 17.773 0.924 -7.341 1.00 50.00 O ATOM 920 CB ASP A 61 19.382 1.976 -5.170 1.00 50.00 C ATOM 921 CG ASP A 61 19.851 0.578 -4.778 1.00 50.00 C ATOM 922 OD1 ASP A 61 19.032 -0.327 -4.786 1.00 50.00 O ATOM 923 OD2 ASP A 61 21.024 0.431 -4.476 1.00 50.00 O ATOM 0 H ASP A 61 17.888 1.204 -3.282 1.00 50.00 H new ATOM 0 HA ASP A 61 17.532 3.017 -5.546 1.00 50.00 H new ATOM 0 HB2 ASP A 61 19.789 2.244 -6.145 1.00 50.00 H new ATOM 0 HB3 ASP A 61 19.759 2.707 -4.455 1.00 50.00 H new ATOM 928 N ALA A 62 16.384 0.172 -5.737 1.00 50.00 N ATOM 929 CA ALA A 62 15.800 -0.870 -6.580 1.00 50.00 C ATOM 930 C ALA A 62 14.322 -0.589 -6.831 1.00 50.00 C ATOM 931 O ALA A 62 13.919 0.551 -6.667 1.00 0.00 O ATOM 932 CB ALA A 62 15.953 -2.233 -5.903 1.00 50.00 C ATOM 933 OXT ALA A 62 13.615 -1.517 -7.185 1.00 0.00 O ATOM 0 H ALA A 62 16.006 0.211 -4.791 1.00 50.00 H new ATOM 0 HA ALA A 62 16.325 -0.877 -7.535 1.00 50.00 H new ATOM 0 HB1 ALA A 62 15.516 -3.005 -6.536 1.00 50.00 H new ATOM 0 HB2 ALA A 62 17.011 -2.446 -5.749 1.00 50.00 H new ATOM 0 HB3 ALA A 62 15.442 -2.221 -4.941 1.00 50.00 H new TER 939 ALA A 62