USER MOD reduce.3.24.130724 H: found=0, std=0, add=455, 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 26 CYS SG : rot -14:sc= -57.5! USER MOD Set 1.2: A 29 CYS SG : rot 168:sc= -57.8! USER MOD Set 1.3: A 33 TYR OH : rot 151:sc= -7.88! USER MOD Set 1.4: A 53 CYS SG : rot -150:sc= -47.7! USER MOD Set 1.5: A 56 CYS SG : rot -157:sc= -50.3! USER MOD Set 2.1: A 11 CYS SG : rot 142:sc= -46.9! USER MOD Set 2.2: A 13 CYS SG : rot -73:sc= -38! USER MOD Set 2.3: A 15 THR OG1 : rot 100:sc= -1.58 USER MOD Set 2.4: A 21 LYS NZ :NH3+ -139:sc= -1.03 (180deg=-3.39!) USER MOD Set 2.5: A 23 TYR OH : rot 176:sc= -1.13 USER MOD Set 2.6: A 34 HIS : no HE2:sc= -23! C(o=-1.6e+02!,f=-2.3e+02!) USER MOD Set 2.7: A 37 CYS SG : rot 119:sc= -47.6! USER MOD Single : A 1 GLY N :NH3+ -127:sc= -0.597 (180deg=-2.55!) 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+ -179:sc= 0 (180deg=-0.0016) USER MOD Single : A 17 TYR OH : rot 164:sc= -0.0923 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 31 ASN : amide:sc= 0.273 X(o=0.27,f=-0.056) USER MOD Single : A 42 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 43 SER OG : rot 180:sc= 0.0168 USER MOD Single : A 51 TYR OH : rot -34:sc= -0.965! USER MOD Single : A 55 GLN : amide:sc= 0 X(o=0,f=-0.0073) USER MOD Single : A 57 GLN : amide:sc= -0.0565 K(o=-0.056,f=-1.3!) USER MOD Single : A 58 SER OG : rot -43:sc= 1.29 USER MOD Single : A 59 THR OG1 : rot 73:sc= 0.085 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 15.751 8.333 11.696 1.00 0.00 N ATOM 2 CA GLY A 1 14.909 9.191 12.577 1.00 0.00 C ATOM 3 C GLY A 1 14.171 10.224 11.730 1.00 0.00 C ATOM 4 O GLY A 1 14.480 11.415 11.777 1.00 0.00 O ATOM 0 H1 GLY A 1 15.533 7.332 11.876 1.00 0.00 H new ATOM 0 H2 GLY A 1 15.552 8.557 10.700 1.00 0.00 H new ATOM 0 H3 GLY A 1 16.756 8.510 11.897 1.00 0.00 H new ATOM 0 HA2 GLY A 1 14.194 8.577 13.124 1.00 0.00 H new ATOM 0 HA3 GLY A 1 15.532 9.691 13.318 1.00 0.00 H new ATOM 10 N PRO A 2 13.208 9.788 10.964 1.00 0.00 N ATOM 11 CA PRO A 2 12.403 10.687 10.087 1.00 0.00 C ATOM 12 C PRO A 2 11.889 11.913 10.840 1.00 0.00 C ATOM 13 O PRO A 2 12.219 12.117 12.007 1.00 0.00 O ATOM 14 CB PRO A 2 11.245 9.798 9.620 1.00 0.00 C ATOM 15 CG PRO A 2 11.765 8.401 9.706 1.00 0.00 C ATOM 16 CD PRO A 2 12.780 8.385 10.852 1.00 0.00 C ATOM 0 HA PRO A 2 12.990 11.091 9.262 1.00 0.00 H new ATOM 0 HB2 PRO A 2 10.367 9.931 10.252 1.00 0.00 H new ATOM 0 HB3 PRO A 2 10.945 10.045 8.601 1.00 0.00 H new ATOM 0 HG2 PRO A 2 10.955 7.697 9.895 1.00 0.00 H new ATOM 0 HG3 PRO A 2 12.234 8.103 8.768 1.00 0.00 H new ATOM 0 HD2 PRO A 2 12.331 8.029 11.779 1.00 0.00 H new ATOM 0 HD3 PRO A 2 13.621 7.727 10.632 1.00 0.00 H new ATOM 24 N LEU A 3 11.082 12.722 10.162 1.00 0.00 N ATOM 25 CA LEU A 3 10.532 13.922 10.781 1.00 0.00 C ATOM 26 C LEU A 3 9.861 13.573 12.106 1.00 0.00 C ATOM 27 O LEU A 3 9.964 14.318 13.080 1.00 0.00 O ATOM 28 CB LEU A 3 9.512 14.571 9.838 1.00 0.00 C ATOM 29 CG LEU A 3 9.034 15.911 10.417 1.00 0.00 C ATOM 30 CD1 LEU A 3 10.093 16.992 10.183 1.00 0.00 C ATOM 31 CD2 LEU A 3 7.731 16.323 9.728 1.00 0.00 C ATOM 0 H LEU A 3 10.797 12.571 9.194 1.00 0.00 H new ATOM 0 HA LEU A 3 11.344 14.623 10.972 1.00 0.00 H new ATOM 0 HB2 LEU A 3 9.961 14.729 8.858 1.00 0.00 H new ATOM 0 HB3 LEU A 3 8.662 13.904 9.695 1.00 0.00 H new ATOM 0 HG LEU A 3 8.868 15.799 11.488 1.00 0.00 H new ATOM 0 HD11 LEU A 3 9.745 17.938 10.597 1.00 0.00 H new ATOM 0 HD12 LEU A 3 11.023 16.702 10.672 1.00 0.00 H new ATOM 0 HD13 LEU A 3 10.266 17.106 9.113 1.00 0.00 H new ATOM 0 HD21 LEU A 3 7.388 17.274 10.136 1.00 0.00 H new ATOM 0 HD22 LEU A 3 7.904 16.429 8.657 1.00 0.00 H new ATOM 0 HD23 LEU A 3 6.972 15.560 9.899 1.00 0.00 H new ATOM 43 N GLY A 4 9.179 12.431 12.136 1.00 50.00 N ATOM 44 CA GLY A 4 8.501 11.993 13.351 1.00 50.00 C ATOM 45 C GLY A 4 7.719 10.706 13.109 1.00 50.00 C ATOM 46 O GLY A 4 7.459 10.330 11.967 1.00 50.00 O ATOM 0 H GLY A 4 9.082 11.799 11.342 1.00 50.00 H new ATOM 0 HA2 GLY A 4 9.233 11.834 14.143 1.00 50.00 H new ATOM 0 HA3 GLY A 4 7.824 12.775 13.695 1.00 50.00 H new ATOM 50 N SER A 5 7.346 10.038 14.197 1.00 50.00 N ATOM 51 CA SER A 5 6.591 8.793 14.104 1.00 50.00 C ATOM 52 C SER A 5 5.239 9.027 13.436 1.00 50.00 C ATOM 53 O SER A 5 4.688 8.131 12.797 1.00 50.00 O ATOM 54 CB SER A 5 6.378 8.206 15.499 1.00 50.00 C ATOM 55 OG SER A 5 5.742 6.940 15.383 1.00 50.00 O ATOM 0 H SER A 5 7.553 10.337 15.150 1.00 50.00 H new ATOM 0 HA SER A 5 7.163 8.091 13.497 1.00 50.00 H new ATOM 0 HB2 SER A 5 7.334 8.100 16.012 1.00 50.00 H new ATOM 0 HB3 SER A 5 5.767 8.879 16.100 1.00 50.00 H new ATOM 0 HG SER A 5 5.605 6.560 16.276 1.00 50.00 H new ATOM 61 N ASP A 6 4.703 10.233 13.599 1.00 50.00 N ATOM 62 CA ASP A 6 3.408 10.568 13.017 1.00 50.00 C ATOM 63 C ASP A 6 3.526 10.772 11.509 1.00 50.00 C ATOM 64 O ASP A 6 4.290 11.617 11.043 1.00 50.00 O ATOM 65 CB ASP A 6 2.861 11.844 13.661 1.00 50.00 C ATOM 66 CG ASP A 6 1.454 12.124 13.147 1.00 50.00 C ATOM 67 OD1 ASP A 6 0.959 11.326 12.367 1.00 50.00 O ATOM 68 OD2 ASP A 6 0.890 13.132 13.541 1.00 50.00 O ATOM 0 H ASP A 6 5.141 10.989 14.125 1.00 50.00 H new ATOM 0 HA ASP A 6 2.726 9.739 13.206 1.00 50.00 H new ATOM 0 HB2 ASP A 6 2.846 11.737 14.746 1.00 50.00 H new ATOM 0 HB3 ASP A 6 3.515 12.686 13.433 1.00 50.00 H new ATOM 73 N THR A 7 2.760 9.987 10.754 1.00 50.00 N ATOM 74 CA THR A 7 2.775 10.077 9.294 1.00 50.00 C ATOM 75 C THR A 7 1.377 10.342 8.753 1.00 50.00 C ATOM 76 O THR A 7 0.400 10.386 9.500 1.00 50.00 O ATOM 77 CB THR A 7 3.308 8.780 8.684 1.00 50.00 C ATOM 78 OG1 THR A 7 2.466 7.699 9.059 1.00 50.00 O ATOM 79 CG2 THR A 7 4.731 8.521 9.181 1.00 50.00 C ATOM 0 H THR A 7 2.123 9.283 11.127 1.00 50.00 H new ATOM 0 HA THR A 7 3.428 10.905 9.020 1.00 50.00 H new ATOM 0 HB THR A 7 3.320 8.870 7.598 1.00 50.00 H new ATOM 0 HG1 THR A 7 2.806 6.868 8.667 1.00 50.00 H new ATOM 0 HG21 THR A 7 5.106 7.596 8.744 1.00 50.00 H new ATOM 0 HG22 THR A 7 5.376 9.349 8.887 1.00 50.00 H new ATOM 0 HG23 THR A 7 4.727 8.433 10.267 1.00 50.00 H new ATOM 87 N LYS A 8 1.298 10.512 7.440 1.00 25.00 N ATOM 88 CA LYS A 8 0.030 10.771 6.775 1.00 25.00 C ATOM 89 C LYS A 8 -0.856 9.529 6.796 1.00 25.00 C ATOM 90 O LYS A 8 -0.503 8.511 7.391 1.00 25.00 O ATOM 91 CB LYS A 8 0.284 11.184 5.328 1.00 50.00 C ATOM 92 CG LYS A 8 1.044 10.065 4.611 1.00 50.00 C ATOM 93 CD LYS A 8 1.413 10.521 3.199 1.00 50.00 C ATOM 94 CE LYS A 8 0.137 10.758 2.391 1.00 50.00 C ATOM 95 NZ LYS A 8 0.445 10.669 0.936 1.00 50.00 N ATOM 0 H LYS A 8 2.102 10.475 6.813 1.00 25.00 H new ATOM 0 HA LYS A 8 -0.479 11.575 7.307 1.00 25.00 H new ATOM 0 HB2 LYS A 8 -0.661 11.380 4.822 1.00 50.00 H new ATOM 0 HB3 LYS A 8 0.860 12.109 5.297 1.00 50.00 H new ATOM 0 HG2 LYS A 8 1.945 9.808 5.168 1.00 50.00 H new ATOM 0 HG3 LYS A 8 0.430 9.166 4.565 1.00 50.00 H new ATOM 0 HD2 LYS A 8 2.003 11.436 3.243 1.00 50.00 H new ATOM 0 HD3 LYS A 8 2.030 9.767 2.711 1.00 50.00 H new ATOM 0 HE2 LYS A 8 -0.618 10.019 2.659 1.00 50.00 H new ATOM 0 HE3 LYS A 8 -0.278 11.738 2.626 1.00 50.00 H new ATOM 0 HZ1 LYS A 8 -0.423 10.830 0.387 1.00 50.00 H new ATOM 0 HZ2 LYS A 8 1.152 11.390 0.686 1.00 50.00 H new ATOM 0 HZ3 LYS A 8 0.822 9.725 0.718 1.00 50.00 H new ATOM 109 N LEU A 9 -2.010 9.630 6.147 1.00 16.66 N ATOM 110 CA LEU A 9 -2.953 8.518 6.095 1.00 16.66 C ATOM 111 C LEU A 9 -2.314 7.313 5.408 1.00 16.66 C ATOM 112 O LEU A 9 -1.145 7.355 5.023 1.00 16.66 O ATOM 113 CB LEU A 9 -4.213 8.939 5.326 1.00 25.00 C ATOM 114 CG LEU A 9 -4.463 10.442 5.522 1.00 25.00 C ATOM 115 CD1 LEU A 9 -3.727 11.239 4.436 1.00 50.00 C ATOM 116 CD2 LEU A 9 -5.967 10.728 5.426 1.00 50.00 C ATOM 0 H LEU A 9 -2.315 10.467 5.651 1.00 16.66 H new ATOM 0 HA LEU A 9 -3.225 8.242 7.114 1.00 16.66 H new ATOM 0 HB2 LEU A 9 -4.095 8.716 4.266 1.00 25.00 H new ATOM 0 HB3 LEU A 9 -5.073 8.369 5.678 1.00 25.00 H new ATOM 0 HG LEU A 9 -4.093 10.740 6.503 1.00 25.00 H new ATOM 0 HD11 LEU A 9 -3.908 12.304 4.580 1.00 50.00 H new ATOM 0 HD12 LEU A 9 -2.657 11.041 4.501 1.00 50.00 H new ATOM 0 HD13 LEU A 9 -4.092 10.939 3.454 1.00 50.00 H new ATOM 0 HD21 LEU A 9 -6.144 11.794 5.565 1.00 50.00 H new ATOM 0 HD22 LEU A 9 -6.333 10.424 4.445 1.00 50.00 H new ATOM 0 HD23 LEU A 9 -6.494 10.169 6.199 1.00 50.00 H new ATOM 128 N TYR A 10 -3.086 6.241 5.259 1.00 25.00 N ATOM 129 CA TYR A 10 -2.594 5.039 4.624 1.00 25.00 C ATOM 130 C TYR A 10 -2.386 5.308 3.131 1.00 25.00 C ATOM 131 O TYR A 10 -1.378 5.886 2.722 1.00 25.00 O ATOM 132 CB TYR A 10 -3.636 3.932 4.865 1.00 25.00 C ATOM 133 CG TYR A 10 -4.020 3.943 6.333 1.00 25.00 C ATOM 134 CD1 TYR A 10 -4.807 4.979 6.847 1.00 25.00 C ATOM 135 CD2 TYR A 10 -3.562 2.933 7.184 1.00 25.00 C ATOM 136 CE1 TYR A 10 -5.137 4.999 8.206 1.00 25.00 C ATOM 137 CE2 TYR A 10 -3.886 2.954 8.542 1.00 25.00 C ATOM 138 CZ TYR A 10 -4.676 3.988 9.056 1.00 25.00 C ATOM 139 OH TYR A 10 -4.998 4.011 10.398 1.00 25.00 O ATOM 0 H TYR A 10 -4.055 6.187 5.572 1.00 25.00 H new ATOM 0 HA TYR A 10 -1.635 4.726 5.037 1.00 25.00 H new ATOM 0 HB2 TYR A 10 -4.515 4.097 4.242 1.00 25.00 H new ATOM 0 HB3 TYR A 10 -3.227 2.960 4.588 1.00 25.00 H new ATOM 0 HD1 TYR A 10 -5.160 5.764 6.194 1.00 25.00 H new ATOM 0 HD2 TYR A 10 -2.954 2.132 6.789 1.00 25.00 H new ATOM 0 HE1 TYR A 10 -5.749 5.797 8.600 1.00 25.00 H new ATOM 0 HE2 TYR A 10 -3.527 2.172 9.195 1.00 25.00 H new ATOM 0 HH TYR A 10 -4.598 3.235 10.844 1.00 25.00 H new ATOM 149 N CYS A 11 -3.353 4.892 2.340 1.00 16.66 N ATOM 150 CA CYS A 11 -3.330 5.072 0.896 1.00 16.66 C ATOM 151 C CYS A 11 -2.792 6.435 0.489 1.00 16.66 C ATOM 152 O CYS A 11 -3.331 7.478 0.857 1.00 16.66 O ATOM 153 CB CYS A 11 -4.755 4.887 0.380 1.00 16.66 C ATOM 154 SG CYS A 11 -4.917 5.369 -1.387 1.00 16.66 S ATOM 0 H CYS A 11 -4.187 4.414 2.681 1.00 16.66 H new ATOM 0 HA CYS A 11 -2.656 4.335 0.459 1.00 16.66 H new ATOM 0 HB2 CYS A 11 -5.051 3.845 0.500 1.00 16.66 H new ATOM 0 HB3 CYS A 11 -5.439 5.484 0.983 1.00 16.66 H new ATOM 0 HG CYS A 11 -5.720 4.544 -1.990 1.00 16.66 H new ATOM 159 N ILE A 12 -1.728 6.393 -0.306 1.00 16.66 N ATOM 160 CA ILE A 12 -1.097 7.599 -0.817 1.00 16.66 C ATOM 161 C ILE A 12 -2.121 8.386 -1.618 1.00 16.66 C ATOM 162 O ILE A 12 -1.874 9.509 -2.059 1.00 16.66 O ATOM 163 CB ILE A 12 0.083 7.199 -1.715 1.00 50.00 C ATOM 164 CG1 ILE A 12 -0.450 6.650 -3.050 1.00 50.00 C ATOM 165 CG2 ILE A 12 0.907 6.107 -1.018 1.00 50.00 C ATOM 166 CD1 ILE A 12 0.712 6.220 -3.952 1.00 50.00 C ATOM 0 H ILE A 12 -1.283 5.527 -0.611 1.00 16.66 H new ATOM 0 HA ILE A 12 -0.731 8.216 0.003 1.00 16.66 H new ATOM 0 HB ILE A 12 0.708 8.073 -1.900 1.00 50.00 H new ATOM 0 HG12 ILE A 12 -1.108 5.801 -2.865 1.00 50.00 H new ATOM 0 HG13 ILE A 12 -1.046 7.412 -3.552 1.00 50.00 H new ATOM 0 HG21 ILE A 12 1.745 5.822 -1.654 1.00 50.00 H new ATOM 0 HG22 ILE A 12 1.285 6.486 -0.069 1.00 50.00 H new ATOM 0 HG23 ILE A 12 0.277 5.236 -0.836 1.00 50.00 H new ATOM 0 HD11 ILE A 12 0.319 5.834 -4.892 1.00 50.00 H new ATOM 0 HD12 ILE A 12 1.354 7.078 -4.152 1.00 50.00 H new ATOM 0 HD13 ILE A 12 1.291 5.442 -3.454 1.00 50.00 H new ATOM 178 N CYS A 13 -3.269 7.754 -1.810 1.00 16.66 N ATOM 179 CA CYS A 13 -4.360 8.336 -2.569 1.00 16.66 C ATOM 180 C CYS A 13 -5.102 9.384 -1.739 1.00 16.66 C ATOM 181 O CYS A 13 -6.164 9.863 -2.135 1.00 16.66 O ATOM 182 CB CYS A 13 -5.321 7.223 -3.026 1.00 16.66 C ATOM 183 SG CYS A 13 -4.990 5.666 -2.098 1.00 16.66 S ATOM 0 H CYS A 13 -3.468 6.823 -1.443 1.00 16.66 H new ATOM 0 HA CYS A 13 -3.952 8.837 -3.447 1.00 16.66 H new ATOM 0 HB2 CYS A 13 -6.353 7.537 -2.866 1.00 16.66 H new ATOM 0 HB3 CYS A 13 -5.203 7.048 -4.095 1.00 16.66 H new ATOM 0 HG CYS A 13 -3.881 5.136 -2.522 1.00 16.66 H new ATOM 188 N LYS A 14 -4.522 9.741 -0.593 1.00 16.66 N ATOM 189 CA LYS A 14 -5.111 10.749 0.291 1.00 16.66 C ATOM 190 C LYS A 14 -6.441 10.284 0.883 1.00 16.66 C ATOM 191 O LYS A 14 -7.438 11.001 0.814 1.00 16.66 O ATOM 192 CB LYS A 14 -5.330 12.057 -0.476 1.00 25.00 C ATOM 193 CG LYS A 14 -3.994 12.568 -1.015 1.00 25.00 C ATOM 194 CD LYS A 14 -4.206 13.920 -1.702 1.00 25.00 C ATOM 195 CE LYS A 14 -2.898 14.378 -2.350 1.00 25.00 C ATOM 196 NZ LYS A 14 -1.991 14.927 -1.302 1.00 25.00 N ATOM 0 H LYS A 14 -3.644 9.347 -0.254 1.00 16.66 H new ATOM 0 HA LYS A 14 -4.412 10.908 1.112 1.00 16.66 H new ATOM 0 HB2 LYS A 14 -6.027 11.895 -1.298 1.00 25.00 H new ATOM 0 HB3 LYS A 14 -5.778 12.804 0.180 1.00 25.00 H new ATOM 0 HG2 LYS A 14 -3.276 12.670 -0.201 1.00 25.00 H new ATOM 0 HG3 LYS A 14 -3.576 11.851 -1.721 1.00 25.00 H new ATOM 0 HD2 LYS A 14 -4.988 13.837 -2.457 1.00 25.00 H new ATOM 0 HD3 LYS A 14 -4.542 14.660 -0.975 1.00 25.00 H new ATOM 0 HE2 LYS A 14 -2.419 13.541 -2.859 1.00 25.00 H new ATOM 0 HE3 LYS A 14 -3.100 15.137 -3.106 1.00 25.00 H new ATOM 0 HZ1 LYS A 14 -1.108 15.254 -1.744 1.00 25.00 H new ATOM 0 HZ2 LYS A 14 -2.456 15.725 -0.824 1.00 25.00 H new ATOM 0 HZ3 LYS A 14 -1.775 14.185 -0.606 1.00 25.00 H new ATOM 210 N THR A 15 -6.454 9.091 1.474 1.00 25.00 N ATOM 211 CA THR A 15 -7.679 8.571 2.082 1.00 25.00 C ATOM 212 C THR A 15 -7.349 7.714 3.308 1.00 25.00 C ATOM 213 O THR A 15 -6.311 7.055 3.350 1.00 25.00 O ATOM 214 CB THR A 15 -8.469 7.728 1.069 1.00 50.00 C ATOM 215 OG1 THR A 15 -8.303 6.350 1.369 1.00 50.00 O ATOM 216 CG2 THR A 15 -7.972 8.005 -0.352 1.00 50.00 C ATOM 0 H THR A 15 -5.645 8.474 1.545 1.00 25.00 H new ATOM 0 HA THR A 15 -8.287 9.421 2.392 1.00 25.00 H new ATOM 0 HB THR A 15 -9.524 7.994 1.133 1.00 50.00 H new ATOM 0 HG1 THR A 15 -9.088 6.025 1.858 1.00 50.00 H new ATOM 0 HG21 THR A 15 -8.540 7.402 -1.060 1.00 50.00 H new ATOM 0 HG22 THR A 15 -8.107 9.061 -0.585 1.00 50.00 H new ATOM 0 HG23 THR A 15 -6.915 7.750 -0.424 1.00 50.00 H new ATOM 224 N PRO A 16 -8.214 7.704 4.295 1.00 50.00 N ATOM 225 CA PRO A 16 -8.012 6.900 5.538 1.00 50.00 C ATOM 226 C PRO A 16 -8.224 5.407 5.289 1.00 50.00 C ATOM 227 O PRO A 16 -8.890 5.023 4.327 1.00 50.00 O ATOM 228 CB PRO A 16 -9.071 7.451 6.497 1.00 50.00 C ATOM 229 CG PRO A 16 -10.162 7.958 5.613 1.00 50.00 C ATOM 230 CD PRO A 16 -9.481 8.457 4.337 1.00 50.00 C ATOM 0 HA PRO A 16 -6.997 6.983 5.926 1.00 50.00 H new ATOM 0 HB2 PRO A 16 -9.436 6.676 7.170 1.00 50.00 H new ATOM 0 HB3 PRO A 16 -8.664 8.248 7.119 1.00 50.00 H new ATOM 0 HG2 PRO A 16 -10.879 7.169 5.388 1.00 50.00 H new ATOM 0 HG3 PRO A 16 -10.715 8.762 6.099 1.00 50.00 H new ATOM 0 HD2 PRO A 16 -10.092 8.262 3.455 1.00 50.00 H new ATOM 0 HD3 PRO A 16 -9.306 9.532 4.372 1.00 50.00 H new ATOM 238 N TYR A 17 -7.664 4.569 6.157 1.00 25.00 N ATOM 239 CA TYR A 17 -7.816 3.130 6.003 1.00 25.00 C ATOM 240 C TYR A 17 -9.286 2.762 6.013 1.00 25.00 C ATOM 241 O TYR A 17 -10.085 3.370 6.724 1.00 25.00 O ATOM 242 CB TYR A 17 -7.129 2.394 7.143 1.00 25.00 C ATOM 243 CG TYR A 17 -6.998 0.930 6.797 1.00 25.00 C ATOM 244 CD1 TYR A 17 -8.104 0.082 6.909 1.00 25.00 C ATOM 245 CD2 TYR A 17 -5.767 0.421 6.372 1.00 25.00 C ATOM 246 CE1 TYR A 17 -7.974 -1.277 6.596 1.00 25.00 C ATOM 247 CE2 TYR A 17 -5.638 -0.933 6.058 1.00 50.00 C ATOM 248 CZ TYR A 17 -6.744 -1.784 6.172 1.00 50.00 C ATOM 249 OH TYR A 17 -6.617 -3.124 5.867 1.00 50.00 O ATOM 0 H TYR A 17 -7.109 4.858 6.962 1.00 25.00 H new ATOM 0 HA TYR A 17 -7.361 2.842 5.055 1.00 25.00 H new ATOM 0 HB2 TYR A 17 -6.144 2.824 7.325 1.00 25.00 H new ATOM 0 HB3 TYR A 17 -7.703 2.511 8.062 1.00 25.00 H new ATOM 0 HD1 TYR A 17 -9.056 0.474 7.236 1.00 25.00 H new ATOM 0 HD2 TYR A 17 -4.914 1.077 6.286 1.00 25.00 H new ATOM 0 HE1 TYR A 17 -8.827 -1.934 6.683 1.00 25.00 H new ATOM 0 HE2 TYR A 17 -4.687 -1.323 5.728 1.00 50.00 H new ATOM 0 HH TYR A 17 -5.793 -3.266 5.355 1.00 50.00 H new ATOM 259 N ASP A 18 -9.634 1.762 5.226 1.00 25.00 N ATOM 260 CA ASP A 18 -11.011 1.314 5.152 1.00 25.00 C ATOM 261 C ASP A 18 -11.073 -0.205 5.061 1.00 25.00 C ATOM 262 O ASP A 18 -10.600 -0.796 4.092 1.00 25.00 O ATOM 263 CB ASP A 18 -11.674 1.935 3.928 1.00 50.00 C ATOM 264 CG ASP A 18 -11.982 3.407 4.183 1.00 50.00 C ATOM 265 OD1 ASP A 18 -11.879 3.827 5.323 1.00 50.00 O ATOM 266 OD2 ASP A 18 -12.320 4.094 3.232 1.00 50.00 O ATOM 0 H ASP A 18 -8.985 1.246 4.631 1.00 25.00 H new ATOM 0 HA ASP A 18 -11.538 1.626 6.054 1.00 25.00 H new ATOM 0 HB2 ASP A 18 -11.019 1.838 3.062 1.00 50.00 H new ATOM 0 HB3 ASP A 18 -12.594 1.399 3.693 1.00 50.00 H new ATOM 271 N GLU A 19 -11.666 -0.831 6.069 1.00 25.00 N ATOM 272 CA GLU A 19 -11.789 -2.281 6.077 1.00 25.00 C ATOM 273 C GLU A 19 -12.562 -2.729 4.846 1.00 25.00 C ATOM 274 O GLU A 19 -12.567 -3.907 4.491 1.00 25.00 O ATOM 275 CB GLU A 19 -12.503 -2.744 7.345 1.00 50.00 C ATOM 276 CG GLU A 19 -11.690 -2.326 8.572 1.00 50.00 C ATOM 277 CD GLU A 19 -12.353 -2.852 9.840 1.00 50.00 C ATOM 278 OE1 GLU A 19 -13.466 -3.344 9.743 1.00 50.00 O ATOM 279 OE2 GLU A 19 -11.741 -2.753 10.890 1.00 50.00 O ATOM 0 H GLU A 19 -12.065 -0.363 6.883 1.00 25.00 H new ATOM 0 HA GLU A 19 -10.794 -2.726 6.060 1.00 25.00 H new ATOM 0 HB2 GLU A 19 -13.501 -2.309 7.392 1.00 50.00 H new ATOM 0 HB3 GLU A 19 -12.627 -3.827 7.330 1.00 50.00 H new ATOM 0 HG2 GLU A 19 -10.674 -2.714 8.495 1.00 50.00 H new ATOM 0 HG3 GLU A 19 -11.614 -1.240 8.615 1.00 50.00 H new ATOM 286 N SER A 20 -13.185 -1.762 4.181 1.00 50.00 N ATOM 287 CA SER A 20 -13.930 -2.041 2.961 1.00 50.00 C ATOM 288 C SER A 20 -12.927 -2.160 1.832 1.00 50.00 C ATOM 289 O SER A 20 -13.181 -2.769 0.794 1.00 50.00 O ATOM 290 CB SER A 20 -14.918 -0.912 2.668 1.00 50.00 C ATOM 291 OG SER A 20 -15.774 -0.733 3.789 1.00 50.00 O ATOM 0 H SER A 20 -13.189 -0.782 4.465 1.00 50.00 H new ATOM 0 HA SER A 20 -14.501 -2.963 3.069 1.00 50.00 H new ATOM 0 HB2 SER A 20 -14.380 0.012 2.456 1.00 50.00 H new ATOM 0 HB3 SER A 20 -15.506 -1.149 1.781 1.00 50.00 H new ATOM 0 HG SER A 20 -16.407 -0.008 3.604 1.00 50.00 H new ATOM 297 N LYS A 21 -11.769 -1.573 2.090 1.00 16.66 N ATOM 298 CA LYS A 21 -10.660 -1.581 1.168 1.00 16.66 C ATOM 299 C LYS A 21 -9.557 -2.402 1.781 1.00 16.66 C ATOM 300 O LYS A 21 -9.476 -2.530 3.002 1.00 16.66 O ATOM 301 CB LYS A 21 -10.198 -0.154 0.929 1.00 16.66 C ATOM 302 CG LYS A 21 -9.872 0.011 -0.550 1.00 16.66 C ATOM 303 CD LYS A 21 -11.164 0.162 -1.361 1.00 25.00 C ATOM 304 CE LYS A 21 -10.816 0.379 -2.835 1.00 50.00 C ATOM 305 NZ LYS A 21 -9.775 1.440 -2.951 1.00 50.00 N ATOM 0 H LYS A 21 -11.577 -1.073 2.958 1.00 16.66 H new ATOM 0 HA LYS A 21 -10.949 -2.012 0.209 1.00 16.66 H new ATOM 0 HB2 LYS A 21 -10.976 0.550 1.226 1.00 16.66 H new ATOM 0 HB3 LYS A 21 -9.320 0.066 1.537 1.00 16.66 H new ATOM 0 HG2 LYS A 21 -9.238 0.886 -0.695 1.00 16.66 H new ATOM 0 HG3 LYS A 21 -9.310 -0.853 -0.905 1.00 16.66 H new ATOM 0 HD2 LYS A 21 -11.783 -0.728 -1.249 1.00 25.00 H new ATOM 0 HD3 LYS A 21 -11.746 1.004 -0.986 1.00 25.00 H new ATOM 0 HE2 LYS A 21 -10.453 -0.550 -3.274 1.00 50.00 H new ATOM 0 HE3 LYS A 21 -11.708 0.668 -3.391 1.00 50.00 H new ATOM 0 HZ1 LYS A 21 -9.998 2.058 -3.757 1.00 50.00 H new ATOM 0 HZ2 LYS A 21 -9.755 2.004 -2.077 1.00 50.00 H new ATOM 0 HZ3 LYS A 21 -8.845 0.999 -3.100 1.00 50.00 H new ATOM 319 N PHE A 22 -8.728 -2.978 0.947 1.00 16.66 N ATOM 320 CA PHE A 22 -7.653 -3.801 1.444 1.00 16.66 C ATOM 321 C PHE A 22 -6.329 -3.142 1.202 1.00 16.66 C ATOM 322 O PHE A 22 -6.185 -2.314 0.308 1.00 16.66 O ATOM 323 CB PHE A 22 -7.671 -5.128 0.767 1.00 16.66 C ATOM 324 CG PHE A 22 -7.361 -4.878 -0.663 1.00 16.66 C ATOM 325 CD1 PHE A 22 -8.388 -4.597 -1.554 1.00 16.66 C ATOM 326 CD2 PHE A 22 -6.034 -4.858 -1.076 1.00 16.66 C ATOM 327 CE1 PHE A 22 -8.090 -4.294 -2.874 1.00 16.66 C ATOM 328 CE2 PHE A 22 -5.725 -4.571 -2.396 1.00 16.66 C ATOM 329 CZ PHE A 22 -6.758 -4.281 -3.305 1.00 16.66 C ATOM 0 H PHE A 22 -8.775 -2.894 -0.068 1.00 16.66 H new ATOM 0 HA PHE A 22 -7.794 -3.935 2.517 1.00 16.66 H new ATOM 0 HB2 PHE A 22 -6.936 -5.800 1.211 1.00 16.66 H new ATOM 0 HB3 PHE A 22 -8.645 -5.605 0.875 1.00 16.66 H new ATOM 0 HD1 PHE A 22 -9.415 -4.614 -1.220 1.00 16.66 H new ATOM 0 HD2 PHE A 22 -5.245 -5.066 -0.369 1.00 16.66 H new ATOM 0 HE1 PHE A 22 -8.885 -4.068 -3.569 1.00 16.66 H new ATOM 0 HE2 PHE A 22 -4.696 -4.570 -2.725 1.00 16.66 H new ATOM 0 HZ PHE A 22 -6.524 -4.049 -4.334 1.00 16.66 H new ATOM 339 N TYR A 23 -5.376 -3.492 2.033 1.00 16.66 N ATOM 340 CA TYR A 23 -4.068 -2.895 1.942 1.00 16.66 C ATOM 341 C TYR A 23 -2.939 -3.880 1.869 1.00 16.66 C ATOM 342 O TYR A 23 -3.057 -5.077 2.131 1.00 16.66 O ATOM 343 CB TYR A 23 -3.838 -2.007 3.156 1.00 16.66 C ATOM 344 CG TYR A 23 -4.957 -1.007 3.185 1.00 16.66 C ATOM 345 CD1 TYR A 23 -6.261 -1.427 3.456 1.00 50.00 C ATOM 346 CD2 TYR A 23 -4.700 0.329 2.906 1.00 50.00 C ATOM 347 CE1 TYR A 23 -7.301 -0.506 3.453 1.00 50.00 C ATOM 348 CE2 TYR A 23 -5.735 1.255 2.903 1.00 50.00 C ATOM 349 CZ TYR A 23 -7.045 0.841 3.176 1.00 50.00 C ATOM 350 OH TYR A 23 -8.077 1.756 3.177 1.00 50.00 O ATOM 0 H TYR A 23 -5.482 -4.183 2.775 1.00 16.66 H new ATOM 0 HA TYR A 23 -4.063 -2.334 1.007 1.00 16.66 H new ATOM 0 HB2 TYR A 23 -3.826 -2.600 4.071 1.00 16.66 H new ATOM 0 HB3 TYR A 23 -2.873 -1.504 3.089 1.00 16.66 H new ATOM 0 HD1 TYR A 23 -6.461 -2.467 3.668 1.00 50.00 H new ATOM 0 HD2 TYR A 23 -3.691 0.649 2.691 1.00 50.00 H new ATOM 0 HE1 TYR A 23 -8.309 -0.831 3.665 1.00 50.00 H new ATOM 0 HE2 TYR A 23 -5.530 2.294 2.690 1.00 50.00 H new ATOM 0 HH TYR A 23 -7.717 2.655 3.029 1.00 50.00 H new ATOM 360 N ILE A 24 -1.831 -3.269 1.575 1.00 16.66 N ATOM 361 CA ILE A 24 -0.537 -3.905 1.505 1.00 16.66 C ATOM 362 C ILE A 24 0.325 -3.066 2.411 1.00 16.66 C ATOM 363 O ILE A 24 -0.183 -2.106 2.988 1.00 16.66 O ATOM 364 CB ILE A 24 0.039 -3.941 0.077 1.00 16.66 C ATOM 365 CG1 ILE A 24 0.042 -2.537 -0.556 1.00 16.66 C ATOM 366 CG2 ILE A 24 -0.769 -4.909 -0.795 1.00 16.66 C ATOM 367 CD1 ILE A 24 -1.327 -1.860 -0.422 1.00 16.66 C ATOM 0 H ILE A 24 -1.796 -2.271 1.367 1.00 16.66 H new ATOM 0 HA ILE A 24 -0.591 -4.952 1.803 1.00 16.66 H new ATOM 0 HB ILE A 24 1.070 -4.289 0.137 1.00 16.66 H new ATOM 0 HG12 ILE A 24 0.803 -1.921 -0.076 1.00 16.66 H new ATOM 0 HG13 ILE A 24 0.311 -2.612 -1.610 1.00 16.66 H new ATOM 0 HG21 ILE A 24 -0.352 -4.926 -1.802 1.00 16.66 H new ATOM 0 HG22 ILE A 24 -0.723 -5.910 -0.366 1.00 16.66 H new ATOM 0 HG23 ILE A 24 -1.807 -4.580 -0.837 1.00 16.66 H new ATOM 0 HD11 ILE A 24 -1.290 -0.871 -0.879 1.00 16.66 H new ATOM 0 HD12 ILE A 24 -2.082 -2.464 -0.925 1.00 16.66 H new ATOM 0 HD13 ILE A 24 -1.583 -1.763 0.633 1.00 16.66 H new ATOM 379 N GLY A 25 1.584 -3.390 2.596 1.00 16.66 N ATOM 380 CA GLY A 25 2.360 -2.570 3.505 1.00 16.66 C ATOM 381 C GLY A 25 3.788 -2.337 3.063 1.00 16.66 C ATOM 382 O GLY A 25 4.563 -3.269 2.853 1.00 16.66 O ATOM 0 H GLY A 25 2.074 -4.170 2.158 1.00 16.66 H new ATOM 0 HA2 GLY A 25 1.865 -1.606 3.620 1.00 16.66 H new ATOM 0 HA3 GLY A 25 2.368 -3.043 4.487 1.00 16.66 H new ATOM 386 N CYS A 26 4.129 -1.059 2.992 1.00 16.66 N ATOM 387 CA CYS A 26 5.460 -0.633 2.654 1.00 16.66 C ATOM 388 C CYS A 26 6.430 -1.442 3.514 1.00 16.66 C ATOM 389 O CYS A 26 6.556 -1.193 4.713 1.00 16.66 O ATOM 390 CB CYS A 26 5.537 0.862 3.023 1.00 16.66 C ATOM 391 SG CYS A 26 6.471 1.875 1.793 1.00 16.66 S ATOM 0 H CYS A 26 3.480 -0.292 3.170 1.00 16.66 H new ATOM 0 HA CYS A 26 5.704 -0.779 1.602 1.00 16.66 H new ATOM 0 HB2 CYS A 26 4.526 1.258 3.116 1.00 16.66 H new ATOM 0 HB3 CYS A 26 6.010 0.963 4.000 1.00 16.66 H new ATOM 0 HG CYS A 26 7.135 1.089 0.998 1.00 16.66 H new ATOM 396 N ASP A 27 7.110 -2.409 2.911 1.00 16.66 N ATOM 397 CA ASP A 27 8.048 -3.223 3.669 1.00 16.66 C ATOM 398 C ASP A 27 9.242 -2.372 4.009 1.00 16.66 C ATOM 399 O ASP A 27 10.012 -2.669 4.922 1.00 16.66 O ATOM 400 CB ASP A 27 8.489 -4.445 2.863 1.00 25.00 C ATOM 401 CG ASP A 27 7.326 -5.420 2.712 1.00 25.00 C ATOM 402 OD1 ASP A 27 6.297 -5.181 3.322 1.00 25.00 O ATOM 403 OD2 ASP A 27 7.481 -6.389 1.989 1.00 25.00 O ATOM 0 H ASP A 27 7.032 -2.645 1.922 1.00 16.66 H new ATOM 0 HA ASP A 27 7.565 -3.583 4.578 1.00 16.66 H new ATOM 0 HB2 ASP A 27 8.843 -4.134 1.880 1.00 25.00 H new ATOM 0 HB3 ASP A 27 9.324 -4.937 3.361 1.00 25.00 H new ATOM 408 N ARG A 28 9.377 -1.306 3.243 1.00 16.66 N ATOM 409 CA ARG A 28 10.466 -0.377 3.418 1.00 16.66 C ATOM 410 C ARG A 28 9.958 0.967 3.935 1.00 16.66 C ATOM 411 O ARG A 28 10.746 1.763 4.445 1.00 16.66 O ATOM 412 CB ARG A 28 11.183 -0.205 2.077 1.00 16.66 C ATOM 413 CG ARG A 28 12.194 0.937 2.153 1.00 16.66 C ATOM 414 CD ARG A 28 13.204 0.668 3.270 1.00 50.00 C ATOM 415 NE ARG A 28 14.482 1.298 2.956 1.00 50.00 N ATOM 416 CZ ARG A 28 15.412 0.658 2.253 1.00 50.00 C ATOM 417 NH1 ARG A 28 15.190 -0.556 1.828 1.00 50.00 N ATOM 418 NH2 ARG A 28 16.545 1.245 1.984 1.00 50.00 N ATOM 0 H ARG A 28 8.736 -1.065 2.487 1.00 16.66 H new ATOM 0 HA ARG A 28 11.163 -0.769 4.159 1.00 16.66 H new ATOM 0 HB2 ARG A 28 11.691 -1.131 1.808 1.00 16.66 H new ATOM 0 HB3 ARG A 28 10.455 -0.002 1.292 1.00 16.66 H new ATOM 0 HG2 ARG A 28 12.712 1.039 1.200 1.00 16.66 H new ATOM 0 HG3 ARG A 28 11.678 1.879 2.337 1.00 16.66 H new ATOM 0 HD2 ARG A 28 12.823 1.054 4.216 1.00 50.00 H new ATOM 0 HD3 ARG A 28 13.341 -0.406 3.396 1.00 50.00 H new ATOM 0 HE ARG A 28 14.666 2.247 3.282 1.00 50.00 H new ATOM 0 HH11 ARG A 28 14.303 -1.015 2.035 1.00 50.00 H new ATOM 0 HH12 ARG A 28 15.904 -1.046 1.289 1.00 50.00 H new ATOM 0 HH21 ARG A 28 16.718 2.195 2.313 1.00 50.00 H new ATOM 0 HH22 ARG A 28 17.258 0.754 1.445 1.00 50.00 H new ATOM 432 N CYS A 29 8.653 1.247 3.802 1.00 16.66 N ATOM 433 CA CYS A 29 8.150 2.527 4.265 1.00 16.66 C ATOM 434 C CYS A 29 7.031 2.383 5.299 1.00 16.66 C ATOM 435 O CYS A 29 6.302 3.337 5.563 1.00 16.66 O ATOM 436 CB CYS A 29 7.673 3.337 3.073 1.00 16.66 C ATOM 437 SG CYS A 29 7.026 2.225 1.722 1.00 16.66 S ATOM 0 H CYS A 29 7.957 0.624 3.392 1.00 16.66 H new ATOM 0 HA CYS A 29 8.968 3.045 4.766 1.00 16.66 H new ATOM 0 HB2 CYS A 29 6.889 4.026 3.388 1.00 16.66 H new ATOM 0 HB3 CYS A 29 8.494 3.942 2.688 1.00 16.66 H new ATOM 0 HG CYS A 29 6.400 2.940 0.834 1.00 16.66 H new ATOM 442 N GLN A 30 6.923 1.200 5.903 1.00 16.66 N ATOM 443 CA GLN A 30 5.915 0.959 6.938 1.00 16.66 C ATOM 444 C GLN A 30 4.628 1.753 6.689 1.00 16.66 C ATOM 445 O GLN A 30 4.182 2.498 7.561 1.00 16.66 O ATOM 446 CB GLN A 30 6.499 1.382 8.284 1.00 16.66 C ATOM 447 CG GLN A 30 7.076 2.794 8.148 1.00 16.66 C ATOM 448 CD GLN A 30 7.633 3.287 9.471 1.00 16.66 C ATOM 449 OE1 GLN A 30 7.321 2.742 10.530 1.00 16.66 O ATOM 450 NE2 GLN A 30 8.452 4.301 9.464 1.00 16.66 N ATOM 0 H GLN A 30 7.517 0.397 5.696 1.00 16.66 H new ATOM 0 HA GLN A 30 5.660 -0.101 6.924 1.00 16.66 H new ATOM 0 HB2 GLN A 30 5.727 1.362 9.054 1.00 16.66 H new ATOM 0 HB3 GLN A 30 7.277 0.684 8.594 1.00 16.66 H new ATOM 0 HG2 GLN A 30 7.864 2.797 7.395 1.00 16.66 H new ATOM 0 HG3 GLN A 30 6.300 3.475 7.800 1.00 16.66 H new ATOM 0 HE21 GLN A 30 8.705 4.746 8.582 1.00 16.66 H new ATOM 0 HE22 GLN A 30 8.840 4.649 10.341 1.00 16.66 H new ATOM 459 N ASN A 31 4.037 1.606 5.506 1.00 16.66 N ATOM 460 CA ASN A 31 2.817 2.332 5.179 1.00 16.66 C ATOM 461 C ASN A 31 1.794 1.397 4.541 1.00 16.66 C ATOM 462 O ASN A 31 2.124 0.267 4.205 1.00 16.66 O ATOM 463 CB ASN A 31 3.160 3.459 4.238 1.00 16.66 C ATOM 464 CG ASN A 31 3.182 4.795 4.977 1.00 16.66 C ATOM 465 OD1 ASN A 31 2.839 5.828 4.403 1.00 50.00 O ATOM 466 ND2 ASN A 31 3.570 4.836 6.223 1.00 50.00 N ATOM 0 H ASN A 31 4.381 0.996 4.765 1.00 16.66 H new ATOM 0 HA ASN A 31 2.377 2.737 6.090 1.00 16.66 H new ATOM 0 HB2 ASN A 31 4.133 3.275 3.782 1.00 16.66 H new ATOM 0 HB3 ASN A 31 2.431 3.498 3.429 1.00 16.66 H new ATOM 0 HD21 ASN A 31 3.589 5.725 6.722 1.00 50.00 H new ATOM 0 HD22 ASN A 31 3.854 3.979 6.697 1.00 50.00 H new ATOM 473 N TRP A 32 0.543 1.850 4.421 1.00 16.66 N ATOM 474 CA TRP A 32 -0.511 0.989 3.873 1.00 16.66 C ATOM 475 C TRP A 32 -1.440 1.739 2.922 1.00 16.66 C ATOM 476 O TRP A 32 -1.885 2.842 3.215 1.00 16.66 O ATOM 477 CB TRP A 32 -1.273 0.444 5.080 1.00 16.66 C ATOM 478 CG TRP A 32 -0.400 0.738 6.222 1.00 16.66 C ATOM 479 CD1 TRP A 32 -0.423 1.823 7.011 1.00 16.66 C ATOM 480 CD2 TRP A 32 0.722 -0.021 6.603 1.00 16.66 C ATOM 481 NE1 TRP A 32 0.628 1.743 7.901 1.00 16.66 N ATOM 482 CE2 TRP A 32 1.372 0.611 7.675 1.00 16.66 C ATOM 483 CE3 TRP A 32 1.217 -1.208 6.110 1.00 16.66 C ATOM 484 CZ2 TRP A 32 2.504 0.065 8.235 1.00 16.66 C ATOM 485 CZ3 TRP A 32 2.345 -1.759 6.654 1.00 16.66 C ATOM 486 CH2 TRP A 32 2.992 -1.126 7.712 1.00 16.66 C ATOM 0 H TRP A 32 0.239 2.786 4.689 1.00 16.66 H new ATOM 0 HA TRP A 32 -0.079 0.188 3.273 1.00 16.66 H new ATOM 0 HB2 TRP A 32 -2.245 0.926 5.188 1.00 16.66 H new ATOM 0 HB3 TRP A 32 -1.457 -0.626 4.985 1.00 16.66 H new ATOM 0 HD1 TRP A 32 -1.144 2.625 6.958 1.00 16.66 H new ATOM 0 HE1 TRP A 32 0.826 2.431 8.628 1.00 16.66 H new ATOM 0 HE3 TRP A 32 0.714 -1.704 5.293 1.00 16.66 H new ATOM 0 HZ2 TRP A 32 3.001 0.551 9.061 1.00 16.66 H new ATOM 0 HZ3 TRP A 32 2.734 -2.687 6.262 1.00 16.66 H new ATOM 0 HH2 TRP A 32 3.884 -1.566 8.131 1.00 16.66 H new ATOM 497 N TYR A 33 -1.709 1.131 1.768 1.00 16.66 N ATOM 498 CA TYR A 33 -2.583 1.755 0.763 1.00 16.66 C ATOM 499 C TYR A 33 -3.520 0.743 0.111 1.00 16.66 C ATOM 500 O TYR A 33 -3.184 -0.435 0.011 1.00 16.66 O ATOM 501 CB TYR A 33 -1.714 2.341 -0.354 1.00 16.66 C ATOM 502 CG TYR A 33 -0.312 2.527 0.146 1.00 16.66 C ATOM 503 CD1 TYR A 33 0.603 1.481 0.022 1.00 16.66 C ATOM 504 CD2 TYR A 33 0.075 3.732 0.739 1.00 16.66 C ATOM 505 CE1 TYR A 33 1.904 1.635 0.486 1.00 16.66 C ATOM 506 CE2 TYR A 33 1.375 3.887 1.207 1.00 16.66 C ATOM 507 CZ TYR A 33 2.291 2.846 1.082 1.00 50.00 C ATOM 508 OH TYR A 33 3.570 3.015 1.563 1.00 50.00 O ATOM 0 H TYR A 33 -1.342 0.217 1.503 1.00 16.66 H new ATOM 0 HA TYR A 33 -3.174 2.516 1.274 1.00 16.66 H new ATOM 0 HB2 TYR A 33 -1.718 1.677 -1.218 1.00 16.66 H new ATOM 0 HB3 TYR A 33 -2.123 3.296 -0.684 1.00 16.66 H new ATOM 0 HD1 TYR A 33 0.300 0.551 -0.435 1.00 16.66 H new ATOM 0 HD2 TYR A 33 -0.634 4.541 0.833 1.00 16.66 H new ATOM 0 HE1 TYR A 33 2.614 0.827 0.389 1.00 16.66 H new ATOM 0 HE2 TYR A 33 1.675 4.816 1.668 1.00 16.66 H new ATOM 0 HH TYR A 33 3.819 3.961 1.505 1.00 50.00 H new ATOM 518 N HIS A 34 -4.667 1.204 -0.407 1.00 16.66 N ATOM 519 CA HIS A 34 -5.529 0.304 -1.117 1.00 16.66 C ATOM 520 C HIS A 34 -4.728 -0.202 -2.308 1.00 16.66 C ATOM 521 O HIS A 34 -3.956 0.554 -2.907 1.00 16.66 O ATOM 522 CB HIS A 34 -6.792 1.012 -1.626 1.00 16.66 C ATOM 523 CG HIS A 34 -7.095 2.256 -0.816 1.00 16.66 C ATOM 524 ND1 HIS A 34 -6.782 3.541 -1.260 1.00 16.66 N ATOM 525 CD2 HIS A 34 -7.785 2.432 0.357 1.00 16.66 C ATOM 526 CE1 HIS A 34 -7.314 4.408 -0.373 1.00 16.66 C ATOM 527 NE2 HIS A 34 -7.927 3.785 0.629 1.00 16.66 N ATOM 0 H HIS A 34 -4.996 2.167 -0.342 1.00 16.66 H new ATOM 0 HA HIS A 34 -5.853 -0.501 -0.458 1.00 16.66 H new ATOM 0 HB2 HIS A 34 -6.662 1.282 -2.674 1.00 16.66 H new ATOM 0 HB3 HIS A 34 -7.639 0.328 -1.575 1.00 16.66 H new ATOM 0 HD1 HIS A 34 -6.251 3.780 -2.097 1.00 16.66 H new ATOM 0 HD2 HIS A 34 -8.163 1.633 0.978 1.00 16.66 H new ATOM 0 HE1 HIS A 34 -7.249 5.482 -0.466 1.00 16.66 H new ATOM 536 N GLY A 35 -4.878 -1.462 -2.647 1.00 16.66 N ATOM 537 CA GLY A 35 -4.118 -2.001 -3.759 1.00 16.66 C ATOM 538 C GLY A 35 -4.102 -1.044 -4.939 1.00 16.66 C ATOM 539 O GLY A 35 -3.039 -0.617 -5.389 1.00 16.66 O ATOM 0 H GLY A 35 -5.503 -2.122 -2.184 1.00 16.66 H new ATOM 0 HA2 GLY A 35 -3.096 -2.202 -3.439 1.00 16.66 H new ATOM 0 HA3 GLY A 35 -4.549 -2.954 -4.068 1.00 16.66 H new ATOM 543 N ARG A 36 -5.278 -0.707 -5.437 1.00 16.66 N ATOM 544 CA ARG A 36 -5.365 0.204 -6.563 1.00 16.66 C ATOM 545 C ARG A 36 -4.896 1.584 -6.153 1.00 16.66 C ATOM 546 O ARG A 36 -4.521 2.398 -6.996 1.00 16.66 O ATOM 547 CB ARG A 36 -6.802 0.269 -7.093 1.00 16.66 C ATOM 548 CG ARG A 36 -7.792 0.224 -5.919 1.00 16.66 C ATOM 549 CD ARG A 36 -8.323 -1.202 -5.742 1.00 50.00 C ATOM 550 NE ARG A 36 -9.280 -1.517 -6.796 1.00 50.00 N ATOM 551 CZ ARG A 36 -10.196 -2.467 -6.631 1.00 50.00 C ATOM 552 NH1 ARG A 36 -10.248 -3.136 -5.512 1.00 50.00 N ATOM 553 NH2 ARG A 36 -11.044 -2.728 -7.588 1.00 50.00 N ATOM 0 H ARG A 36 -6.174 -1.045 -5.086 1.00 16.66 H new ATOM 0 HA ARG A 36 -4.720 -0.166 -7.360 1.00 16.66 H new ATOM 0 HB2 ARG A 36 -6.946 1.184 -7.668 1.00 16.66 H new ATOM 0 HB3 ARG A 36 -6.988 -0.565 -7.770 1.00 16.66 H new ATOM 0 HG2 ARG A 36 -7.301 0.555 -5.004 1.00 16.66 H new ATOM 0 HG3 ARG A 36 -8.619 0.910 -6.102 1.00 16.66 H new ATOM 0 HD2 ARG A 36 -7.496 -1.912 -5.768 1.00 50.00 H new ATOM 0 HD3 ARG A 36 -8.799 -1.302 -4.767 1.00 50.00 H new ATOM 0 HE ARG A 36 -9.246 -1.000 -7.675 1.00 50.00 H new ATOM 0 HH11 ARG A 36 -9.586 -2.930 -4.764 1.00 50.00 H new ATOM 0 HH12 ARG A 36 -10.951 -3.865 -5.386 1.00 50.00 H new ATOM 0 HH21 ARG A 36 -11.004 -2.204 -8.462 1.00 50.00 H new ATOM 0 HH22 ARG A 36 -11.747 -3.456 -7.462 1.00 50.00 H new ATOM 567 N CYS A 37 -4.915 1.847 -4.855 1.00 16.66 N ATOM 568 CA CYS A 37 -4.482 3.141 -4.369 1.00 16.66 C ATOM 569 C CYS A 37 -3.110 3.463 -4.938 1.00 16.66 C ATOM 570 O CYS A 37 -2.774 4.624 -5.167 1.00 16.66 O ATOM 571 CB CYS A 37 -4.413 3.149 -2.840 1.00 16.66 C ATOM 572 SG CYS A 37 -4.806 4.823 -2.207 1.00 16.66 S ATOM 0 H CYS A 37 -5.220 1.193 -4.134 1.00 16.66 H new ATOM 0 HA CYS A 37 -5.203 3.893 -4.690 1.00 16.66 H new ATOM 0 HB2 CYS A 37 -5.115 2.422 -2.432 1.00 16.66 H new ATOM 0 HB3 CYS A 37 -3.418 2.850 -2.511 1.00 16.66 H new ATOM 0 HG CYS A 37 -5.864 4.765 -1.454 1.00 16.66 H new ATOM 577 N VAL A 38 -2.320 2.415 -5.152 1.00 16.66 N ATOM 578 CA VAL A 38 -0.972 2.580 -5.683 1.00 16.66 C ATOM 579 C VAL A 38 -0.841 1.937 -7.061 1.00 16.66 C ATOM 580 O VAL A 38 0.263 1.787 -7.586 1.00 16.66 O ATOM 581 CB VAL A 38 0.030 1.987 -4.694 1.00 16.66 C ATOM 582 CG1 VAL A 38 -0.410 2.379 -3.294 1.00 16.66 C ATOM 583 CG2 VAL A 38 0.054 0.464 -4.775 1.00 16.66 C ATOM 0 H VAL A 38 -2.588 1.448 -4.967 1.00 16.66 H new ATOM 0 HA VAL A 38 -0.762 3.642 -5.808 1.00 16.66 H new ATOM 0 HB VAL A 38 1.025 2.364 -4.931 1.00 16.66 H new ATOM 0 HG11 VAL A 38 0.288 1.968 -2.565 1.00 16.66 H new ATOM 0 HG12 VAL A 38 -0.427 3.466 -3.209 1.00 16.66 H new ATOM 0 HG13 VAL A 38 -1.408 1.985 -3.102 1.00 16.66 H new ATOM 0 HG21 VAL A 38 0.777 0.073 -4.059 1.00 16.66 H new ATOM 0 HG22 VAL A 38 -0.936 0.072 -4.542 1.00 16.66 H new ATOM 0 HG23 VAL A 38 0.338 0.158 -5.782 1.00 16.66 H new ATOM 593 N GLY A 39 -1.980 1.583 -7.650 1.00 16.66 N ATOM 594 CA GLY A 39 -1.992 0.984 -8.982 1.00 16.66 C ATOM 595 C GLY A 39 -1.510 -0.457 -8.952 1.00 16.66 C ATOM 596 O GLY A 39 -0.683 -0.856 -9.772 1.00 16.66 O ATOM 0 H GLY A 39 -2.902 1.699 -7.229 1.00 16.66 H new ATOM 0 HA2 GLY A 39 -3.002 1.022 -9.389 1.00 16.66 H new ATOM 0 HA3 GLY A 39 -1.357 1.567 -9.649 1.00 16.66 H new ATOM 600 N ILE A 40 -2.010 -1.234 -7.995 1.00 16.66 N ATOM 601 CA ILE A 40 -1.592 -2.625 -7.872 1.00 16.66 C ATOM 602 C ILE A 40 -2.773 -3.589 -7.968 1.00 16.66 C ATOM 603 O ILE A 40 -3.933 -3.185 -7.892 1.00 16.66 O ATOM 604 CB ILE A 40 -0.859 -2.826 -6.539 1.00 16.66 C ATOM 605 CG1 ILE A 40 0.373 -3.697 -6.793 1.00 16.66 C ATOM 606 CG2 ILE A 40 -1.780 -3.508 -5.515 1.00 16.66 C ATOM 607 CD1 ILE A 40 0.963 -4.195 -5.474 1.00 16.66 C ATOM 0 H ILE A 40 -2.695 -0.929 -7.303 1.00 16.66 H new ATOM 0 HA ILE A 40 -0.922 -2.846 -8.703 1.00 16.66 H new ATOM 0 HB ILE A 40 -0.561 -1.859 -6.135 1.00 16.66 H new ATOM 0 HG12 ILE A 40 0.101 -4.547 -7.419 1.00 16.66 H new ATOM 0 HG13 ILE A 40 1.123 -3.125 -7.340 1.00 16.66 H new ATOM 0 HG21 ILE A 40 -1.243 -3.642 -4.576 1.00 16.66 H new ATOM 0 HG22 ILE A 40 -2.659 -2.886 -5.345 1.00 16.66 H new ATOM 0 HG23 ILE A 40 -2.092 -4.480 -5.897 1.00 16.66 H new ATOM 0 HD11 ILE A 40 1.838 -4.812 -5.677 1.00 16.66 H new ATOM 0 HD12 ILE A 40 1.255 -3.342 -4.861 1.00 16.66 H new ATOM 0 HD13 ILE A 40 0.217 -4.786 -4.942 1.00 16.66 H new ATOM 619 N LEU A 41 -2.453 -4.871 -8.126 1.00 16.66 N ATOM 620 CA LEU A 41 -3.473 -5.906 -8.223 1.00 16.66 C ATOM 621 C LEU A 41 -4.288 -5.974 -6.933 1.00 16.66 C ATOM 622 O LEU A 41 -3.886 -5.446 -5.898 1.00 16.66 O ATOM 623 CB LEU A 41 -2.841 -7.267 -8.544 1.00 25.00 C ATOM 624 CG LEU A 41 -3.016 -7.602 -10.034 1.00 25.00 C ATOM 625 CD1 LEU A 41 -4.504 -7.812 -10.357 1.00 50.00 C ATOM 626 CD2 LEU A 41 -2.451 -6.461 -10.892 1.00 50.00 C ATOM 0 H LEU A 41 -1.495 -5.216 -8.189 1.00 16.66 H new ATOM 0 HA LEU A 41 -4.147 -5.649 -9.040 1.00 16.66 H new ATOM 0 HB2 LEU A 41 -1.781 -7.252 -8.290 1.00 25.00 H new ATOM 0 HB3 LEU A 41 -3.303 -8.043 -7.934 1.00 25.00 H new ATOM 0 HG LEU A 41 -2.474 -8.521 -10.257 1.00 25.00 H new ATOM 0 HD11 LEU A 41 -4.617 -8.049 -11.415 1.00 50.00 H new ATOM 0 HD12 LEU A 41 -4.894 -8.635 -9.757 1.00 50.00 H new ATOM 0 HD13 LEU A 41 -5.058 -6.902 -10.128 1.00 50.00 H new ATOM 0 HD21 LEU A 41 -2.577 -6.703 -11.947 1.00 50.00 H new ATOM 0 HD22 LEU A 41 -2.983 -5.537 -10.665 1.00 50.00 H new ATOM 0 HD23 LEU A 41 -1.391 -6.332 -10.673 1.00 50.00 H new ATOM 638 N GLN A 42 -5.435 -6.633 -7.010 1.00 16.66 N ATOM 639 CA GLN A 42 -6.309 -6.781 -5.860 1.00 16.66 C ATOM 640 C GLN A 42 -5.800 -7.921 -5.033 1.00 16.66 C ATOM 641 O GLN A 42 -5.600 -7.816 -3.823 1.00 16.66 O ATOM 642 CB GLN A 42 -7.747 -7.044 -6.315 1.00 16.66 C ATOM 643 CG GLN A 42 -7.850 -8.450 -6.907 1.00 16.66 C ATOM 644 CD GLN A 42 -9.075 -8.554 -7.803 1.00 25.00 C ATOM 645 OE1 GLN A 42 -10.202 -8.651 -7.315 1.00 25.00 O ATOM 646 NE2 GLN A 42 -8.918 -8.537 -9.097 1.00 25.00 N ATOM 0 H GLN A 42 -5.781 -7.075 -7.862 1.00 16.66 H new ATOM 0 HA GLN A 42 -6.312 -5.865 -5.268 1.00 16.66 H new ATOM 0 HB2 GLN A 42 -8.430 -6.943 -5.472 1.00 16.66 H new ATOM 0 HB3 GLN A 42 -8.045 -6.303 -7.057 1.00 16.66 H new ATOM 0 HG2 GLN A 42 -6.951 -8.678 -7.480 1.00 16.66 H new ATOM 0 HG3 GLN A 42 -7.913 -9.186 -6.106 1.00 16.66 H new ATOM 0 HE21 GLN A 42 -7.983 -8.457 -9.496 1.00 25.00 H new ATOM 0 HE22 GLN A 42 -9.730 -8.604 -9.710 1.00 25.00 H new ATOM 655 N SER A 43 -5.564 -9.011 -5.733 1.00 16.66 N ATOM 656 CA SER A 43 -5.042 -10.187 -5.119 1.00 16.66 C ATOM 657 C SER A 43 -3.710 -9.824 -4.503 1.00 16.66 C ATOM 658 O SER A 43 -3.383 -10.244 -3.404 1.00 16.66 O ATOM 659 CB SER A 43 -4.863 -11.270 -6.185 1.00 50.00 C ATOM 660 OG SER A 43 -6.033 -11.327 -6.993 1.00 50.00 O ATOM 0 H SER A 43 -5.731 -9.095 -6.736 1.00 16.66 H new ATOM 0 HA SER A 43 -5.716 -10.568 -4.351 1.00 16.66 H new ATOM 0 HB2 SER A 43 -3.991 -11.050 -6.801 1.00 50.00 H new ATOM 0 HB3 SER A 43 -4.685 -12.236 -5.713 1.00 50.00 H new ATOM 0 HG SER A 43 -5.923 -12.018 -7.679 1.00 50.00 H new ATOM 666 N GLU A 44 -2.959 -8.992 -5.218 1.00 16.66 N ATOM 667 CA GLU A 44 -1.653 -8.540 -4.753 1.00 16.66 C ATOM 668 C GLU A 44 -1.695 -8.254 -3.266 1.00 16.66 C ATOM 669 O GLU A 44 -0.669 -8.144 -2.622 1.00 16.66 O ATOM 670 CB GLU A 44 -1.238 -7.284 -5.516 1.00 16.66 C ATOM 671 CG GLU A 44 -0.036 -7.594 -6.422 1.00 16.66 C ATOM 672 CD GLU A 44 -0.285 -8.866 -7.231 1.00 25.00 C ATOM 673 OE1 GLU A 44 -1.431 -9.278 -7.317 1.00 50.00 O ATOM 674 OE2 GLU A 44 0.676 -9.414 -7.746 1.00 50.00 O ATOM 0 H GLU A 44 -3.234 -8.616 -6.125 1.00 16.66 H new ATOM 0 HA GLU A 44 -0.922 -9.327 -4.936 1.00 16.66 H new ATOM 0 HB2 GLU A 44 -2.072 -6.920 -6.116 1.00 16.66 H new ATOM 0 HB3 GLU A 44 -0.980 -6.491 -4.814 1.00 16.66 H new ATOM 0 HG2 GLU A 44 0.143 -6.757 -7.097 1.00 16.66 H new ATOM 0 HG3 GLU A 44 0.862 -7.712 -5.816 1.00 16.66 H new ATOM 681 N ALA A 45 -2.882 -8.119 -2.727 1.00 16.66 N ATOM 682 CA ALA A 45 -3.013 -7.844 -1.315 1.00 16.66 C ATOM 683 C ALA A 45 -2.453 -8.994 -0.458 1.00 16.66 C ATOM 684 O ALA A 45 -1.532 -8.790 0.332 1.00 16.66 O ATOM 685 CB ALA A 45 -4.491 -7.641 -0.995 1.00 25.00 C ATOM 0 H ALA A 45 -3.763 -8.194 -3.236 1.00 16.66 H new ATOM 0 HA ALA A 45 -2.440 -6.947 -1.080 1.00 16.66 H new ATOM 0 HB1 ALA A 45 -4.608 -7.432 0.068 1.00 25.00 H new ATOM 0 HB2 ALA A 45 -4.877 -6.802 -1.574 1.00 25.00 H new ATOM 0 HB3 ALA A 45 -5.046 -8.544 -1.250 1.00 25.00 H new ATOM 691 N GLU A 46 -3.040 -10.188 -0.590 1.00 16.66 N ATOM 692 CA GLU A 46 -2.613 -11.348 0.213 1.00 16.66 C ATOM 693 C GLU A 46 -1.536 -12.242 -0.421 1.00 16.66 C ATOM 694 O GLU A 46 -0.602 -12.675 0.255 1.00 16.66 O ATOM 695 CB GLU A 46 -3.832 -12.216 0.539 1.00 25.00 C ATOM 696 CG GLU A 46 -4.815 -11.432 1.416 1.00 25.00 C ATOM 697 CD GLU A 46 -5.673 -10.509 0.558 1.00 25.00 C ATOM 698 OE1 GLU A 46 -5.760 -10.750 -0.635 1.00 50.00 O ATOM 699 OE2 GLU A 46 -6.232 -9.573 1.106 1.00 50.00 O ATOM 0 H GLU A 46 -3.805 -10.380 -1.237 1.00 16.66 H new ATOM 0 HA GLU A 46 -2.154 -10.916 1.102 1.00 16.66 H new ATOM 0 HB2 GLU A 46 -4.323 -12.528 -0.383 1.00 25.00 H new ATOM 0 HB3 GLU A 46 -3.516 -13.123 1.054 1.00 25.00 H new ATOM 0 HG2 GLU A 46 -5.452 -12.124 1.967 1.00 25.00 H new ATOM 0 HG3 GLU A 46 -4.267 -10.847 2.154 1.00 25.00 H new ATOM 706 N LEU A 47 -1.732 -12.593 -1.680 1.00 16.66 N ATOM 707 CA LEU A 47 -0.849 -13.529 -2.377 1.00 16.66 C ATOM 708 C LEU A 47 0.570 -13.020 -2.588 1.00 16.66 C ATOM 709 O LEU A 47 1.328 -13.615 -3.353 1.00 16.66 O ATOM 710 CB LEU A 47 -1.466 -13.957 -3.719 1.00 16.66 C ATOM 711 CG LEU A 47 -2.392 -12.870 -4.281 1.00 16.66 C ATOM 712 CD1 LEU A 47 -3.517 -12.538 -3.283 1.00 16.66 C ATOM 713 CD2 LEU A 47 -1.577 -11.611 -4.627 1.00 16.66 C ATOM 0 H LEU A 47 -2.502 -12.243 -2.251 1.00 16.66 H new ATOM 0 HA LEU A 47 -0.759 -14.390 -1.715 1.00 16.66 H new ATOM 0 HB2 LEU A 47 -0.672 -14.167 -4.436 1.00 16.66 H new ATOM 0 HB3 LEU A 47 -2.027 -14.882 -3.585 1.00 16.66 H new ATOM 0 HG LEU A 47 -2.857 -13.246 -5.193 1.00 16.66 H new ATOM 0 HD11 LEU A 47 -4.160 -11.765 -3.704 1.00 16.66 H new ATOM 0 HD12 LEU A 47 -4.106 -13.434 -3.088 1.00 16.66 H new ATOM 0 HD13 LEU A 47 -3.082 -12.180 -2.350 1.00 16.66 H new ATOM 0 HD21 LEU A 47 -2.242 -10.845 -5.025 1.00 16.66 H new ATOM 0 HD22 LEU A 47 -1.088 -11.236 -3.728 1.00 16.66 H new ATOM 0 HD23 LEU A 47 -0.822 -11.860 -5.373 1.00 16.66 H new ATOM 725 N ILE A 48 0.954 -11.961 -1.894 1.00 16.66 N ATOM 726 CA ILE A 48 2.317 -11.458 -2.020 1.00 16.66 C ATOM 727 C ILE A 48 3.030 -11.563 -0.693 1.00 16.66 C ATOM 728 O ILE A 48 2.423 -11.870 0.333 1.00 16.66 O ATOM 729 CB ILE A 48 2.346 -10.020 -2.515 1.00 25.00 C ATOM 730 CG1 ILE A 48 1.321 -9.190 -1.761 1.00 25.00 C ATOM 731 CG2 ILE A 48 2.023 -9.993 -3.999 1.00 25.00 C ATOM 732 CD1 ILE A 48 1.836 -8.832 -0.381 1.00 25.00 C ATOM 0 H ILE A 48 0.358 -11.441 -1.250 1.00 16.66 H new ATOM 0 HA ILE A 48 2.830 -12.072 -2.760 1.00 16.66 H new ATOM 0 HB ILE A 48 3.338 -9.603 -2.345 1.00 25.00 H new ATOM 0 HG12 ILE A 48 1.099 -8.281 -2.320 1.00 25.00 H new ATOM 0 HG13 ILE A 48 0.388 -9.746 -1.674 1.00 25.00 H new ATOM 0 HG21 ILE A 48 2.043 -8.964 -4.357 1.00 25.00 H new ATOM 0 HG22 ILE A 48 2.762 -10.581 -4.543 1.00 25.00 H new ATOM 0 HG23 ILE A 48 1.032 -10.415 -4.163 1.00 25.00 H new ATOM 0 HD11 ILE A 48 1.088 -8.238 0.144 1.00 25.00 H new ATOM 0 HD12 ILE A 48 2.034 -9.744 0.181 1.00 25.00 H new ATOM 0 HD13 ILE A 48 2.757 -8.256 -0.474 1.00 25.00 H new ATOM 744 N ASP A 49 4.327 -11.344 -0.727 1.00 25.00 N ATOM 745 CA ASP A 49 5.127 -11.455 0.469 1.00 25.00 C ATOM 746 C ASP A 49 6.486 -10.816 0.244 1.00 25.00 C ATOM 747 O ASP A 49 7.484 -11.178 0.869 1.00 25.00 O ATOM 748 CB ASP A 49 5.264 -12.929 0.786 1.00 25.00 C ATOM 749 CG ASP A 49 6.108 -13.135 2.040 1.00 25.00 C ATOM 750 OD1 ASP A 49 6.394 -12.153 2.705 1.00 50.00 O ATOM 751 OD2 ASP A 49 6.454 -14.271 2.317 1.00 50.00 O ATOM 0 H ASP A 49 4.846 -11.089 -1.567 1.00 25.00 H new ATOM 0 HA ASP A 49 4.657 -10.937 1.305 1.00 25.00 H new ATOM 0 HB2 ASP A 49 4.277 -13.368 0.930 1.00 25.00 H new ATOM 0 HB3 ASP A 49 5.723 -13.446 -0.056 1.00 25.00 H new ATOM 756 N GLU A 50 6.492 -9.848 -0.655 1.00 16.66 N ATOM 757 CA GLU A 50 7.685 -9.108 -0.997 1.00 16.66 C ATOM 758 C GLU A 50 7.243 -7.747 -1.490 1.00 16.66 C ATOM 759 O GLU A 50 8.003 -7.015 -2.122 1.00 16.66 O ATOM 760 CB GLU A 50 8.479 -9.840 -2.085 1.00 50.00 C ATOM 761 CG GLU A 50 7.710 -9.798 -3.409 1.00 50.00 C ATOM 762 CD GLU A 50 8.401 -10.681 -4.441 1.00 50.00 C ATOM 763 OE1 GLU A 50 8.695 -11.819 -4.117 1.00 50.00 O ATOM 764 OE2 GLU A 50 8.625 -10.207 -5.543 1.00 50.00 O ATOM 0 H GLU A 50 5.662 -9.554 -1.170 1.00 16.66 H new ATOM 0 HA GLU A 50 8.337 -9.010 -0.129 1.00 16.66 H new ATOM 0 HB2 GLU A 50 9.457 -9.376 -2.208 1.00 50.00 H new ATOM 0 HB3 GLU A 50 8.652 -10.874 -1.788 1.00 50.00 H new ATOM 0 HG2 GLU A 50 6.686 -10.138 -3.255 1.00 50.00 H new ATOM 0 HG3 GLU A 50 7.654 -8.773 -3.774 1.00 50.00 H new ATOM 771 N TYR A 51 5.984 -7.424 -1.188 1.00 16.66 N ATOM 772 CA TYR A 51 5.419 -6.161 -1.595 1.00 16.66 C ATOM 773 C TYR A 51 6.087 -5.026 -0.868 1.00 16.66 C ATOM 774 O TYR A 51 6.481 -5.136 0.292 1.00 16.66 O ATOM 775 CB TYR A 51 3.920 -6.094 -1.306 1.00 16.66 C ATOM 776 CG TYR A 51 3.490 -4.649 -1.439 1.00 16.66 C ATOM 777 CD1 TYR A 51 3.579 -3.792 -0.332 1.00 16.66 C ATOM 778 CD2 TYR A 51 3.043 -4.155 -2.670 1.00 16.66 C ATOM 779 CE1 TYR A 51 3.214 -2.446 -0.455 1.00 16.66 C ATOM 780 CE2 TYR A 51 2.679 -2.807 -2.792 1.00 16.66 C ATOM 781 CZ TYR A 51 2.764 -1.955 -1.686 1.00 16.66 C ATOM 782 OH TYR A 51 2.397 -0.632 -1.811 1.00 16.66 O ATOM 0 H TYR A 51 5.348 -8.025 -0.664 1.00 16.66 H new ATOM 0 HA TYR A 51 5.582 -6.074 -2.669 1.00 16.66 H new ATOM 0 HB2 TYR A 51 3.367 -6.723 -2.004 1.00 16.66 H new ATOM 0 HB3 TYR A 51 3.707 -6.466 -0.304 1.00 16.66 H new ATOM 0 HD1 TYR A 51 3.930 -4.171 0.617 1.00 16.66 H new ATOM 0 HD2 TYR A 51 2.979 -4.812 -3.525 1.00 16.66 H new ATOM 0 HE1 TYR A 51 3.280 -1.788 0.399 1.00 16.66 H new ATOM 0 HE2 TYR A 51 2.332 -2.426 -3.741 1.00 16.66 H new ATOM 0 HH TYR A 51 1.990 -0.325 -0.974 1.00 16.66 H new ATOM 792 N VAL A 52 6.167 -3.925 -1.566 1.00 16.66 N ATOM 793 CA VAL A 52 6.742 -2.718 -1.020 1.00 16.66 C ATOM 794 C VAL A 52 5.883 -1.546 -1.415 1.00 16.66 C ATOM 795 O VAL A 52 5.149 -1.609 -2.399 1.00 16.66 O ATOM 796 CB VAL A 52 8.164 -2.499 -1.509 1.00 50.00 C ATOM 797 CG1 VAL A 52 8.753 -1.298 -0.753 1.00 50.00 C ATOM 798 CG2 VAL A 52 8.989 -3.768 -1.241 1.00 50.00 C ATOM 0 H VAL A 52 5.837 -3.836 -2.527 1.00 16.66 H new ATOM 0 HA VAL A 52 6.779 -2.816 0.065 1.00 16.66 H new ATOM 0 HB VAL A 52 8.181 -2.295 -2.580 1.00 50.00 H new ATOM 0 HG11 VAL A 52 9.775 -1.122 -1.089 1.00 50.00 H new ATOM 0 HG12 VAL A 52 8.149 -0.412 -0.950 1.00 50.00 H new ATOM 0 HG13 VAL A 52 8.753 -1.506 0.317 1.00 50.00 H new ATOM 0 HG21 VAL A 52 10.011 -3.618 -1.590 1.00 50.00 H new ATOM 0 HG22 VAL A 52 8.997 -3.977 -0.171 1.00 50.00 H new ATOM 0 HG23 VAL A 52 8.545 -4.610 -1.772 1.00 50.00 H new ATOM 808 N CYS A 53 5.980 -0.477 -0.660 1.00 16.66 N ATOM 809 CA CYS A 53 5.220 0.680 -0.948 1.00 16.66 C ATOM 810 C CYS A 53 5.889 1.436 -2.042 1.00 16.66 C ATOM 811 O CYS A 53 7.080 1.265 -2.297 1.00 16.66 O ATOM 812 CB CYS A 53 5.064 1.550 0.283 1.00 16.66 C ATOM 813 SG CYS A 53 6.688 1.889 1.119 1.00 16.66 S ATOM 0 H CYS A 53 6.585 -0.401 0.158 1.00 16.66 H new ATOM 0 HA CYS A 53 4.221 0.382 -1.266 1.00 16.66 H new ATOM 0 HB2 CYS A 53 4.599 2.495 0.001 1.00 16.66 H new ATOM 0 HB3 CYS A 53 4.391 1.061 0.987 1.00 16.66 H new ATOM 0 HG CYS A 53 6.493 2.057 2.393 1.00 16.66 H new ATOM 818 N PRO A 54 5.157 2.238 -2.707 1.00 16.66 N ATOM 819 CA PRO A 54 5.686 3.017 -3.831 1.00 16.66 C ATOM 820 C PRO A 54 6.413 4.256 -3.338 1.00 16.66 C ATOM 821 O PRO A 54 7.355 4.735 -3.971 1.00 16.66 O ATOM 822 CB PRO A 54 4.412 3.321 -4.568 1.00 16.66 C ATOM 823 CG PRO A 54 3.446 3.615 -3.492 1.00 16.66 C ATOM 824 CD PRO A 54 3.720 2.526 -2.474 1.00 16.66 C ATOM 0 HA PRO A 54 6.434 2.518 -4.447 1.00 16.66 H new ATOM 0 HB2 PRO A 54 4.532 4.170 -5.241 1.00 16.66 H new ATOM 0 HB3 PRO A 54 4.089 2.475 -5.175 1.00 16.66 H new ATOM 0 HG2 PRO A 54 3.602 4.608 -3.071 1.00 16.66 H new ATOM 0 HG3 PRO A 54 2.418 3.580 -3.853 1.00 16.66 H new ATOM 0 HD2 PRO A 54 3.532 2.864 -1.455 1.00 16.66 H new ATOM 0 HD3 PRO A 54 3.096 1.648 -2.639 1.00 16.66 H new ATOM 832 N GLN A 55 5.992 4.740 -2.178 1.00 16.66 N ATOM 833 CA GLN A 55 6.632 5.891 -1.568 1.00 16.66 C ATOM 834 C GLN A 55 7.998 5.474 -1.043 1.00 16.66 C ATOM 835 O GLN A 55 8.949 6.256 -1.053 1.00 16.66 O ATOM 836 CB GLN A 55 5.775 6.431 -0.421 1.00 16.66 C ATOM 837 CG GLN A 55 6.375 7.742 0.092 1.00 16.66 C ATOM 838 CD GLN A 55 5.612 8.220 1.322 1.00 50.00 C ATOM 839 OE1 GLN A 55 5.527 7.501 2.319 1.00 50.00 O ATOM 840 NE2 GLN A 55 5.048 9.397 1.313 1.00 50.00 N ATOM 0 H GLN A 55 5.213 4.354 -1.644 1.00 16.66 H new ATOM 0 HA GLN A 55 6.746 6.679 -2.312 1.00 16.66 H new ATOM 0 HB2 GLN A 55 4.753 6.596 -0.763 1.00 16.66 H new ATOM 0 HB3 GLN A 55 5.727 5.700 0.386 1.00 16.66 H new ATOM 0 HG2 GLN A 55 7.427 7.598 0.340 1.00 16.66 H new ATOM 0 HG3 GLN A 55 6.333 8.501 -0.689 1.00 16.66 H new ATOM 0 HE21 GLN A 55 5.120 9.991 0.487 1.00 50.00 H new ATOM 0 HE22 GLN A 55 4.536 9.723 2.132 1.00 50.00 H new ATOM 849 N CYS A 56 8.081 4.226 -0.581 1.00 16.66 N ATOM 850 CA CYS A 56 9.331 3.697 -0.050 1.00 16.66 C ATOM 851 C CYS A 56 10.383 3.605 -1.149 1.00 16.66 C ATOM 852 O CYS A 56 11.575 3.792 -0.898 1.00 16.66 O ATOM 853 CB CYS A 56 9.127 2.297 0.541 1.00 16.66 C ATOM 854 SG CYS A 56 7.396 2.063 1.128 1.00 16.66 S ATOM 0 H CYS A 56 7.301 3.569 -0.565 1.00 16.66 H new ATOM 0 HA CYS A 56 9.666 4.379 0.732 1.00 16.66 H new ATOM 0 HB2 CYS A 56 9.363 1.545 -0.211 1.00 16.66 H new ATOM 0 HB3 CYS A 56 9.818 2.146 1.370 1.00 16.66 H new ATOM 0 HG CYS A 56 7.364 1.115 2.017 1.00 16.66 H new ATOM 859 N GLN A 57 9.939 3.297 -2.364 1.00 16.66 N ATOM 860 CA GLN A 57 10.860 3.163 -3.484 1.00 16.66 C ATOM 861 C GLN A 57 11.757 4.389 -3.581 1.00 16.66 C ATOM 862 O GLN A 57 12.942 4.279 -3.899 1.00 16.66 O ATOM 863 CB GLN A 57 10.078 2.985 -4.786 1.00 25.00 C ATOM 864 CG GLN A 57 9.338 1.646 -4.758 1.00 25.00 C ATOM 865 CD GLN A 57 8.501 1.484 -6.023 1.00 50.00 C ATOM 866 OE1 GLN A 57 8.252 2.457 -6.733 1.00 50.00 O ATOM 867 NE2 GLN A 57 8.050 0.303 -6.348 1.00 50.00 N ATOM 0 H GLN A 57 8.958 3.137 -2.595 1.00 16.66 H new ATOM 0 HA GLN A 57 11.484 2.284 -3.320 1.00 16.66 H new ATOM 0 HB2 GLN A 57 9.368 3.802 -4.911 1.00 25.00 H new ATOM 0 HB3 GLN A 57 10.757 3.020 -5.638 1.00 25.00 H new ATOM 0 HG2 GLN A 57 10.054 0.828 -4.679 1.00 25.00 H new ATOM 0 HG3 GLN A 57 8.696 1.595 -3.879 1.00 25.00 H new ATOM 0 HE21 GLN A 57 8.258 -0.502 -5.758 1.00 50.00 H new ATOM 0 HE22 GLN A 57 7.490 0.186 -7.192 1.00 50.00 H new ATOM 876 N SER A 58 11.194 5.555 -3.292 1.00 25.00 N ATOM 877 CA SER A 58 11.969 6.788 -3.334 1.00 25.00 C ATOM 878 C SER A 58 12.821 6.917 -2.074 1.00 25.00 C ATOM 879 O SER A 58 13.914 7.484 -2.107 1.00 25.00 O ATOM 880 CB SER A 58 11.034 7.991 -3.445 1.00 50.00 C ATOM 881 OG SER A 58 10.345 8.166 -2.215 1.00 50.00 O ATOM 0 H SER A 58 10.216 5.673 -3.029 1.00 25.00 H new ATOM 0 HA SER A 58 12.623 6.759 -4.206 1.00 25.00 H new ATOM 0 HB2 SER A 58 11.604 8.888 -3.686 1.00 50.00 H new ATOM 0 HB3 SER A 58 10.321 7.839 -4.256 1.00 50.00 H new ATOM 0 HG SER A 58 10.043 7.295 -1.882 1.00 50.00 H new ATOM 887 N THR A 59 12.310 6.389 -0.963 1.00 50.00 N ATOM 888 CA THR A 59 13.029 6.455 0.306 1.00 50.00 C ATOM 889 C THR A 59 14.237 5.521 0.308 1.00 50.00 C ATOM 890 O THR A 59 15.345 5.940 0.640 1.00 50.00 O ATOM 891 CB THR A 59 12.093 6.077 1.456 1.00 50.00 C ATOM 892 OG1 THR A 59 10.925 6.883 1.398 1.00 50.00 O ATOM 893 CG2 THR A 59 12.805 6.305 2.791 1.00 50.00 C ATOM 0 H THR A 59 11.408 5.915 -0.916 1.00 50.00 H new ATOM 0 HA THR A 59 13.383 7.477 0.438 1.00 50.00 H new ATOM 0 HB THR A 59 11.815 5.027 1.369 1.00 50.00 H new ATOM 0 HG1 THR A 59 10.363 6.591 0.650 1.00 50.00 H new ATOM 0 HG21 THR A 59 12.138 6.036 3.610 1.00 50.00 H new ATOM 0 HG22 THR A 59 13.702 5.687 2.835 1.00 50.00 H new ATOM 0 HG23 THR A 59 13.083 7.355 2.880 1.00 50.00 H new ATOM 901 N GLU A 60 14.011 4.257 -0.064 1.00 50.00 N ATOM 902 CA GLU A 60 15.085 3.254 -0.101 1.00 50.00 C ATOM 903 C GLU A 60 16.350 3.750 0.598 1.00 50.00 C ATOM 904 O GLU A 60 17.411 3.845 -0.019 1.00 50.00 O ATOM 905 CB GLU A 60 15.411 2.897 -1.551 1.00 50.00 C ATOM 906 CG GLU A 60 14.222 2.164 -2.170 1.00 50.00 C ATOM 907 CD GLU A 60 14.544 1.760 -3.604 1.00 50.00 C ATOM 908 OE1 GLU A 60 15.563 2.203 -4.108 1.00 50.00 O ATOM 909 OE2 GLU A 60 13.769 1.013 -4.178 1.00 50.00 O ATOM 0 H GLU A 60 13.096 3.903 -0.344 1.00 50.00 H new ATOM 0 HA GLU A 60 14.731 2.371 0.431 1.00 50.00 H new ATOM 0 HB2 GLU A 60 15.632 3.801 -2.119 1.00 50.00 H new ATOM 0 HB3 GLU A 60 16.301 2.269 -1.592 1.00 50.00 H new ATOM 0 HG2 GLU A 60 13.983 1.279 -1.580 1.00 50.00 H new ATOM 0 HG3 GLU A 60 13.341 2.806 -2.154 1.00 50.00 H new ATOM 916 N ASP A 61 16.226 4.062 1.886 1.00 50.00 N ATOM 917 CA ASP A 61 17.363 4.549 2.667 1.00 50.00 C ATOM 918 C ASP A 61 18.258 5.454 1.826 1.00 50.00 C ATOM 919 O ASP A 61 18.077 6.671 1.799 1.00 50.00 O ATOM 920 CB ASP A 61 18.180 3.365 3.189 1.00 50.00 C ATOM 921 CG ASP A 61 17.369 2.582 4.216 1.00 50.00 C ATOM 922 OD1 ASP A 61 16.343 3.086 4.641 1.00 50.00 O ATOM 923 OD2 ASP A 61 17.786 1.489 4.563 1.00 50.00 O ATOM 0 H ASP A 61 15.354 3.987 2.410 1.00 50.00 H new ATOM 0 HA ASP A 61 16.976 5.128 3.506 1.00 50.00 H new ATOM 0 HB2 ASP A 61 18.460 2.713 2.361 1.00 50.00 H new ATOM 0 HB3 ASP A 61 19.105 3.722 3.641 1.00 50.00 H new ATOM 928 N ALA A 62 19.226 4.851 1.140 1.00 50.00 N ATOM 929 CA ALA A 62 20.146 5.613 0.302 1.00 50.00 C ATOM 930 C ALA A 62 20.681 4.744 -0.832 1.00 50.00 C ATOM 931 O ALA A 62 20.002 3.800 -1.200 1.00 0.00 O ATOM 932 CB ALA A 62 21.313 6.132 1.143 1.00 50.00 C ATOM 933 OXT ALA A 62 21.763 5.035 -1.315 1.00 0.00 O ATOM 0 H ALA A 62 19.392 3.845 1.148 1.00 50.00 H new ATOM 0 HA ALA A 62 19.604 6.457 -0.125 1.00 50.00 H new ATOM 0 HB1 ALA A 62 21.994 6.699 0.509 1.00 50.00 H new ATOM 0 HB2 ALA A 62 20.932 6.777 1.935 1.00 50.00 H new ATOM 0 HB3 ALA A 62 21.845 5.290 1.585 1.00 50.00 H new TER 939 ALA A 62