USER MOD reduce.3.24.130724 H: found=0, std=0, add=363, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 361 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 12 LYS NZ :NH3+ -140:sc= 0.717 (180deg=0) USER MOD Set 1.2: A 39 SER OG : rot 8:sc= 0.649 USER MOD Single : A 1 LYS N :NH3+ 156:sc= 0.711 (180deg=-0.64) USER MOD Single : A 1 LYS NZ :NH3+ -158:sc= -0.451 (180deg=-0.524) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 CYS SG : rot 180:sc= -1.4 USER MOD Single : A 14 SER OG : rot 180:sc= 0.0341 USER MOD Single : A 18 ASN : amide:sc= 0.106 K(o=0.11,f=-7.8!) USER MOD Single : A 19 ASN : amide:sc= -3.66! C(o=-3.7!,f=-13!) USER MOD Single : A 20 TYR OH : rot -14:sc= -1.42 USER MOD Single : A 23 ASN : amide:sc= -0.19 K(o=-0.19,f=-1.5) USER MOD Single : A 24 GLN : amide:sc= -0.692 X(o=-0.69,f=-0.62) USER MOD Single : A 26 LYS NZ :NH3+ 164:sc= 0.0268 (180deg=0.0137) USER MOD Single : A 27 MET CE :methyl -161:sc= 0 (180deg=-0.272) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ -125:sc= 0 (180deg=-0.0477) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 34 HIS : no HD1:sc= -0.76 X(o=-0.76,f=-0.62) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 MET CE :methyl -144:sc= -0.172 (180deg=-1.09) USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 ASN : amide:sc= -0.726 X(o=-0.73,f=-0.37) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -3.591 11.036 -3.535 1.00 0.00 N ATOM 2 CA LYS A 1 -2.589 10.285 -4.350 1.00 0.00 C ATOM 3 C LYS A 1 -2.714 8.781 -4.096 1.00 0.00 C ATOM 4 O LYS A 1 -3.440 8.346 -3.224 1.00 0.00 O ATOM 5 CB LYS A 1 -1.223 10.788 -3.880 1.00 0.00 C ATOM 6 CG LYS A 1 -1.075 10.542 -2.377 1.00 0.00 C ATOM 7 CD LYS A 1 0.390 10.246 -2.054 1.00 0.00 C ATOM 8 CE LYS A 1 0.477 9.398 -0.784 1.00 0.00 C ATOM 9 NZ LYS A 1 1.382 10.159 0.122 1.00 0.00 N ATOM 0 H1 LYS A 1 -3.259 12.010 -3.388 1.00 0.00 H new ATOM 0 H2 LYS A 1 -4.503 11.053 -4.035 1.00 0.00 H new ATOM 0 H3 LYS A 1 -3.710 10.568 -2.614 1.00 0.00 H new ATOM 0 HA LYS A 1 -2.737 10.444 -5.418 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -0.429 10.275 -4.423 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -1.122 11.851 -4.096 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -1.413 11.415 -1.819 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -1.703 9.705 -2.070 1.00 0.00 H new ATOM 0 HD2 LYS A 1 0.857 9.720 -2.887 1.00 0.00 H new ATOM 0 HD3 LYS A 1 0.938 11.178 -1.918 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -0.506 9.258 -0.334 1.00 0.00 H new ATOM 0 HE3 LYS A 1 0.874 8.406 -0.998 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 1.789 9.513 0.828 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 2.147 10.591 -0.434 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 0.842 10.905 0.606 1.00 0.00 H new ATOM 25 N ASP A 2 -2.009 7.985 -4.851 1.00 0.00 N ATOM 26 CA ASP A 2 -2.082 6.508 -4.654 1.00 0.00 C ATOM 27 C ASP A 2 -0.707 5.966 -4.260 1.00 0.00 C ATOM 28 O ASP A 2 0.278 6.678 -4.274 1.00 0.00 O ATOM 29 CB ASP A 2 -2.512 5.933 -6.008 1.00 0.00 C ATOM 30 CG ASP A 2 -3.559 6.845 -6.654 1.00 0.00 C ATOM 31 OD1 ASP A 2 -4.555 7.122 -6.007 1.00 0.00 O ATOM 32 OD2 ASP A 2 -3.345 7.250 -7.785 1.00 0.00 O ATOM 0 H ASP A 2 -1.385 8.293 -5.597 1.00 0.00 H new ATOM 0 HA ASP A 2 -2.779 6.236 -3.862 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -1.646 5.838 -6.664 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -2.922 4.932 -5.874 1.00 0.00 H new ATOM 37 N GLY A 3 -0.630 4.713 -3.910 1.00 0.00 N ATOM 38 CA GLY A 3 0.687 4.134 -3.518 1.00 0.00 C ATOM 39 C GLY A 3 0.473 2.904 -2.637 1.00 0.00 C ATOM 40 O GLY A 3 -0.629 2.414 -2.491 1.00 0.00 O ATOM 0 H GLY A 3 -1.418 4.066 -3.878 1.00 0.00 H new ATOM 0 HA2 GLY A 3 1.253 3.860 -4.408 1.00 0.00 H new ATOM 0 HA3 GLY A 3 1.276 4.878 -2.982 1.00 0.00 H new ATOM 44 N TYR A 4 1.522 2.406 -2.045 1.00 0.00 N ATOM 45 CA TYR A 4 1.390 1.209 -1.165 1.00 0.00 C ATOM 46 C TYR A 4 1.591 1.621 0.292 1.00 0.00 C ATOM 47 O TYR A 4 2.530 2.322 0.609 1.00 0.00 O ATOM 48 CB TYR A 4 2.505 0.258 -1.605 1.00 0.00 C ATOM 49 CG TYR A 4 2.563 0.198 -3.113 1.00 0.00 C ATOM 50 CD1 TYR A 4 3.203 1.216 -3.830 1.00 0.00 C ATOM 51 CD2 TYR A 4 1.978 -0.876 -3.793 1.00 0.00 C ATOM 52 CE1 TYR A 4 3.257 1.159 -5.228 1.00 0.00 C ATOM 53 CE2 TYR A 4 2.032 -0.933 -5.191 1.00 0.00 C ATOM 54 CZ TYR A 4 2.672 0.085 -5.909 1.00 0.00 C ATOM 55 OH TYR A 4 2.725 0.030 -7.287 1.00 0.00 O ATOM 0 H TYR A 4 2.468 2.777 -2.132 1.00 0.00 H new ATOM 0 HA TYR A 4 0.408 0.743 -1.244 1.00 0.00 H new ATOM 0 HB2 TYR A 4 3.462 0.597 -1.209 1.00 0.00 H new ATOM 0 HB3 TYR A 4 2.327 -0.738 -1.199 1.00 0.00 H new ATOM 0 HD1 TYR A 4 3.655 2.045 -3.305 1.00 0.00 H new ATOM 0 HD2 TYR A 4 1.485 -1.661 -3.239 1.00 0.00 H new ATOM 0 HE1 TYR A 4 3.750 1.944 -5.781 1.00 0.00 H new ATOM 0 HE2 TYR A 4 1.580 -1.762 -5.716 1.00 0.00 H new ATOM 0 HH TYR A 4 2.272 -0.781 -7.600 1.00 0.00 H new ATOM 65 N PRO A 5 0.702 1.176 1.134 1.00 0.00 N ATOM 66 CA PRO A 5 0.794 1.516 2.572 1.00 0.00 C ATOM 67 C PRO A 5 1.966 0.778 3.220 1.00 0.00 C ATOM 68 O PRO A 5 2.208 -0.383 2.954 1.00 0.00 O ATOM 69 CB PRO A 5 -0.536 1.039 3.142 1.00 0.00 C ATOM 70 CG PRO A 5 -0.997 -0.030 2.202 1.00 0.00 C ATOM 71 CD PRO A 5 -0.453 0.321 0.840 1.00 0.00 C ATOM 0 HA PRO A 5 0.968 2.577 2.751 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -0.416 0.651 4.153 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -1.257 1.854 3.197 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -0.636 -1.008 2.522 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -2.086 -0.083 2.181 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -0.160 -0.570 0.285 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -1.194 0.844 0.236 1.00 0.00 H new ATOM 79 N VAL A 6 2.695 1.447 4.067 1.00 0.00 N ATOM 80 CA VAL A 6 3.855 0.792 4.735 1.00 0.00 C ATOM 81 C VAL A 6 3.600 0.677 6.238 1.00 0.00 C ATOM 82 O VAL A 6 2.680 1.267 6.769 1.00 0.00 O ATOM 83 CB VAL A 6 5.047 1.713 4.464 1.00 0.00 C ATOM 84 CG1 VAL A 6 5.433 1.633 2.986 1.00 0.00 C ATOM 85 CG2 VAL A 6 4.667 3.154 4.811 1.00 0.00 C ATOM 0 H VAL A 6 2.538 2.421 4.327 1.00 0.00 H new ATOM 0 HA VAL A 6 4.029 -0.217 4.361 1.00 0.00 H new ATOM 0 HB VAL A 6 5.892 1.399 5.077 1.00 0.00 H new ATOM 0 HG11 VAL A 6 6.282 2.290 2.796 1.00 0.00 H new ATOM 0 HG12 VAL A 6 5.704 0.607 2.736 1.00 0.00 H new ATOM 0 HG13 VAL A 6 4.588 1.945 2.372 1.00 0.00 H new ATOM 0 HG21 VAL A 6 5.515 3.811 4.618 1.00 0.00 H new ATOM 0 HG22 VAL A 6 3.821 3.465 4.198 1.00 0.00 H new ATOM 0 HG23 VAL A 6 4.393 3.215 5.864 1.00 0.00 H new ATOM 95 N ASP A 7 4.410 -0.074 6.929 1.00 0.00 N ATOM 96 CA ASP A 7 4.213 -0.219 8.400 1.00 0.00 C ATOM 97 C ASP A 7 4.919 0.921 9.138 1.00 0.00 C ATOM 98 O ASP A 7 5.499 1.800 8.532 1.00 0.00 O ATOM 99 CB ASP A 7 4.831 -1.571 8.767 1.00 0.00 C ATOM 100 CG ASP A 7 6.238 -1.678 8.176 1.00 0.00 C ATOM 101 OD1 ASP A 7 7.031 -0.782 8.415 1.00 0.00 O ATOM 102 OD2 ASP A 7 6.499 -2.656 7.495 1.00 0.00 O ATOM 0 H ASP A 7 5.198 -0.593 6.542 1.00 0.00 H new ATOM 0 HA ASP A 7 3.160 -0.176 8.679 1.00 0.00 H new ATOM 0 HB2 ASP A 7 4.873 -1.679 9.851 1.00 0.00 H new ATOM 0 HB3 ASP A 7 4.206 -2.381 8.390 1.00 0.00 H new ATOM 107 N SER A 8 4.866 0.918 10.440 1.00 0.00 N ATOM 108 CA SER A 8 5.524 2.007 11.219 1.00 0.00 C ATOM 109 C SER A 8 6.998 2.145 10.822 1.00 0.00 C ATOM 110 O SER A 8 7.631 3.143 11.104 1.00 0.00 O ATOM 111 CB SER A 8 5.402 1.573 12.677 1.00 0.00 C ATOM 112 OG SER A 8 6.534 0.791 13.029 1.00 0.00 O ATOM 0 H SER A 8 4.395 0.208 11.001 1.00 0.00 H new ATOM 0 HA SER A 8 5.062 2.977 11.036 1.00 0.00 H new ATOM 0 HB2 SER A 8 5.334 2.447 13.324 1.00 0.00 H new ATOM 0 HB3 SER A 8 4.488 0.997 12.822 1.00 0.00 H new ATOM 0 HG SER A 8 6.460 0.512 13.965 1.00 0.00 H new ATOM 118 N LYS A 9 7.554 1.156 10.176 1.00 0.00 N ATOM 119 CA LYS A 9 8.988 1.248 9.774 1.00 0.00 C ATOM 120 C LYS A 9 9.114 1.921 8.405 1.00 0.00 C ATOM 121 O LYS A 9 10.015 2.701 8.168 1.00 0.00 O ATOM 122 CB LYS A 9 9.482 -0.197 9.705 1.00 0.00 C ATOM 123 CG LYS A 9 11.012 -0.206 9.656 1.00 0.00 C ATOM 124 CD LYS A 9 11.500 -1.539 9.086 1.00 0.00 C ATOM 125 CE LYS A 9 12.996 -1.693 9.363 1.00 0.00 C ATOM 126 NZ LYS A 9 13.318 -3.091 8.967 1.00 0.00 N ATOM 0 H LYS A 9 7.081 0.292 9.910 1.00 0.00 H new ATOM 0 HA LYS A 9 9.571 1.843 10.477 1.00 0.00 H new ATOM 0 HB2 LYS A 9 9.131 -0.755 10.573 1.00 0.00 H new ATOM 0 HB3 LYS A 9 9.075 -0.691 8.822 1.00 0.00 H new ATOM 0 HG2 LYS A 9 11.371 0.618 9.039 1.00 0.00 H new ATOM 0 HG3 LYS A 9 11.419 -0.056 10.656 1.00 0.00 H new ATOM 0 HD2 LYS A 9 10.949 -2.364 9.537 1.00 0.00 H new ATOM 0 HD3 LYS A 9 11.312 -1.579 8.013 1.00 0.00 H new ATOM 0 HE2 LYS A 9 13.580 -0.975 8.787 1.00 0.00 H new ATOM 0 HE3 LYS A 9 13.223 -1.518 10.415 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 14.329 -3.273 9.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 12.752 -3.752 9.536 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 13.098 -3.226 7.959 1.00 0.00 H new ATOM 140 N GLY A 10 8.219 1.629 7.502 1.00 0.00 N ATOM 141 CA GLY A 10 8.294 2.257 6.154 1.00 0.00 C ATOM 142 C GLY A 10 8.296 1.172 5.075 1.00 0.00 C ATOM 143 O GLY A 10 8.433 1.453 3.901 1.00 0.00 O ATOM 0 H GLY A 10 7.441 0.984 7.639 1.00 0.00 H new ATOM 0 HA2 GLY A 10 7.447 2.927 6.007 1.00 0.00 H new ATOM 0 HA3 GLY A 10 9.197 2.863 6.075 1.00 0.00 H new ATOM 147 N CYS A 11 8.145 -0.066 5.460 1.00 0.00 N ATOM 148 CA CYS A 11 8.139 -1.165 4.451 1.00 0.00 C ATOM 149 C CYS A 11 6.718 -1.398 3.931 1.00 0.00 C ATOM 150 O CYS A 11 5.767 -1.430 4.687 1.00 0.00 O ATOM 151 CB CYS A 11 8.647 -2.397 5.201 1.00 0.00 C ATOM 152 SG CYS A 11 10.376 -2.146 5.674 1.00 0.00 S ATOM 0 H CYS A 11 8.026 -0.364 6.428 1.00 0.00 H new ATOM 0 HA CYS A 11 8.759 -0.933 3.585 1.00 0.00 H new ATOM 0 HB2 CYS A 11 8.038 -2.573 6.088 1.00 0.00 H new ATOM 0 HB3 CYS A 11 8.556 -3.282 4.572 1.00 0.00 H new ATOM 0 HG CYS A 11 10.807 -3.192 6.314 1.00 0.00 H new ATOM 157 N LYS A 12 6.566 -1.561 2.645 1.00 0.00 N ATOM 158 CA LYS A 12 5.205 -1.791 2.077 1.00 0.00 C ATOM 159 C LYS A 12 4.512 -2.942 2.811 1.00 0.00 C ATOM 160 O LYS A 12 5.137 -3.704 3.520 1.00 0.00 O ATOM 161 CB LYS A 12 5.443 -2.158 0.612 1.00 0.00 C ATOM 162 CG LYS A 12 5.899 -0.918 -0.157 1.00 0.00 C ATOM 163 CD LYS A 12 6.334 -1.323 -1.567 1.00 0.00 C ATOM 164 CE LYS A 12 5.109 -1.748 -2.380 1.00 0.00 C ATOM 165 NZ LYS A 12 5.641 -2.680 -3.412 1.00 0.00 N ATOM 0 H LYS A 12 7.324 -1.545 1.963 1.00 0.00 H new ATOM 0 HA LYS A 12 4.563 -0.916 2.180 1.00 0.00 H new ATOM 0 HB2 LYS A 12 6.198 -2.941 0.540 1.00 0.00 H new ATOM 0 HB3 LYS A 12 4.528 -2.556 0.172 1.00 0.00 H new ATOM 0 HG2 LYS A 12 5.088 -0.191 -0.210 1.00 0.00 H new ATOM 0 HG3 LYS A 12 6.725 -0.436 0.366 1.00 0.00 H new ATOM 0 HD2 LYS A 12 6.837 -0.489 -2.057 1.00 0.00 H new ATOM 0 HD3 LYS A 12 7.051 -2.142 -1.516 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.367 -2.238 -1.750 1.00 0.00 H new ATOM 0 HE3 LYS A 12 4.621 -0.888 -2.838 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 5.163 -2.503 -4.319 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 6.664 -2.527 -3.524 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 5.468 -3.662 -3.115 1.00 0.00 H new ATOM 179 N LEU A 13 3.224 -3.073 2.645 1.00 0.00 N ATOM 180 CA LEU A 13 2.493 -4.174 3.336 1.00 0.00 C ATOM 181 C LEU A 13 2.243 -5.337 2.373 1.00 0.00 C ATOM 182 O LEU A 13 1.509 -5.214 1.412 1.00 0.00 O ATOM 183 CB LEU A 13 1.167 -3.556 3.783 1.00 0.00 C ATOM 184 CG LEU A 13 0.415 -4.552 4.666 1.00 0.00 C ATOM 185 CD1 LEU A 13 1.246 -4.855 5.913 1.00 0.00 C ATOM 186 CD2 LEU A 13 -0.930 -3.952 5.086 1.00 0.00 C ATOM 0 H LEU A 13 2.647 -2.467 2.062 1.00 0.00 H new ATOM 0 HA LEU A 13 3.060 -4.575 4.176 1.00 0.00 H new ATOM 0 HB2 LEU A 13 1.350 -2.632 4.332 1.00 0.00 H new ATOM 0 HB3 LEU A 13 0.563 -3.296 2.914 1.00 0.00 H new ATOM 0 HG LEU A 13 0.244 -5.473 4.108 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.711 -5.565 6.543 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.204 -5.283 5.617 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.417 -3.933 6.469 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.465 -4.663 5.715 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.759 -3.031 5.643 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -1.524 -3.734 4.199 1.00 0.00 H new ATOM 198 N SER A 14 2.842 -6.468 2.628 1.00 0.00 N ATOM 199 CA SER A 14 2.631 -7.639 1.732 1.00 0.00 C ATOM 200 C SER A 14 1.170 -8.089 1.806 1.00 0.00 C ATOM 201 O SER A 14 0.545 -8.019 2.846 1.00 0.00 O ATOM 202 CB SER A 14 3.558 -8.726 2.274 1.00 0.00 C ATOM 203 OG SER A 14 4.789 -8.136 2.671 1.00 0.00 O ATOM 0 H SER A 14 3.467 -6.631 3.417 1.00 0.00 H new ATOM 0 HA SER A 14 2.845 -7.411 0.688 1.00 0.00 H new ATOM 0 HB2 SER A 14 3.092 -9.229 3.122 1.00 0.00 H new ATOM 0 HB3 SER A 14 3.734 -9.484 1.511 1.00 0.00 H new ATOM 0 HG SER A 14 5.386 -8.830 3.021 1.00 0.00 H new ATOM 209 N CYS A 15 0.616 -8.541 0.715 1.00 0.00 N ATOM 210 CA CYS A 15 -0.808 -8.981 0.737 1.00 0.00 C ATOM 211 C CYS A 15 -1.017 -10.181 -0.188 1.00 0.00 C ATOM 212 O CYS A 15 -0.078 -10.768 -0.688 1.00 0.00 O ATOM 213 CB CYS A 15 -1.599 -7.773 0.235 1.00 0.00 C ATOM 214 SG CYS A 15 -1.042 -7.336 -1.431 1.00 0.00 S ATOM 0 H CYS A 15 1.085 -8.625 -0.187 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.124 -9.297 1.731 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.665 -8.001 0.225 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.460 -6.928 0.910 1.00 0.00 H new ATOM 219 N VAL A 16 -2.248 -10.546 -0.419 1.00 0.00 N ATOM 220 CA VAL A 16 -2.533 -11.706 -1.311 1.00 0.00 C ATOM 221 C VAL A 16 -3.963 -11.611 -1.849 1.00 0.00 C ATOM 222 O VAL A 16 -4.234 -11.947 -2.985 1.00 0.00 O ATOM 223 CB VAL A 16 -2.372 -12.938 -0.423 1.00 0.00 C ATOM 224 CG1 VAL A 16 -3.102 -12.712 0.902 1.00 0.00 C ATOM 225 CG2 VAL A 16 -2.967 -14.158 -1.131 1.00 0.00 C ATOM 0 H VAL A 16 -3.072 -10.089 -0.027 1.00 0.00 H new ATOM 0 HA VAL A 16 -1.869 -11.741 -2.174 1.00 0.00 H new ATOM 0 HB VAL A 16 -1.313 -13.110 -0.229 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -2.987 -13.592 1.535 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -2.679 -11.843 1.407 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -4.161 -12.540 0.709 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -2.852 -15.038 -0.498 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -4.026 -13.986 -1.325 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -2.447 -14.320 -2.075 1.00 0.00 H new ATOM 235 N ALA A 17 -4.880 -11.151 -1.042 1.00 0.00 N ATOM 236 CA ALA A 17 -6.291 -11.029 -1.505 1.00 0.00 C ATOM 237 C ALA A 17 -6.651 -9.554 -1.701 1.00 0.00 C ATOM 238 O ALA A 17 -6.071 -8.677 -1.092 1.00 0.00 O ATOM 239 CB ALA A 17 -7.128 -11.643 -0.383 1.00 0.00 C ATOM 0 H ALA A 17 -4.712 -10.854 -0.081 1.00 0.00 H new ATOM 0 HA ALA A 17 -6.462 -11.528 -2.459 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -8.184 -11.592 -0.647 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -6.839 -12.684 -0.242 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -6.958 -11.091 0.541 1.00 0.00 H new ATOM 245 N ASN A 18 -7.605 -9.272 -2.545 1.00 0.00 N ATOM 246 CA ASN A 18 -7.999 -7.852 -2.774 1.00 0.00 C ATOM 247 C ASN A 18 -8.845 -7.349 -1.603 1.00 0.00 C ATOM 248 O ASN A 18 -8.692 -6.232 -1.148 1.00 0.00 O ATOM 249 CB ASN A 18 -8.819 -7.870 -4.063 1.00 0.00 C ATOM 250 CG ASN A 18 -7.880 -7.733 -5.264 1.00 0.00 C ATOM 251 OD1 ASN A 18 -6.693 -7.535 -5.101 1.00 0.00 O ATOM 252 ND2 ASN A 18 -8.365 -7.830 -6.471 1.00 0.00 N ATOM 0 H ASN A 18 -8.128 -9.961 -3.085 1.00 0.00 H new ATOM 0 HA ASN A 18 -7.137 -7.189 -2.853 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -9.385 -8.799 -4.134 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -9.543 -7.055 -4.058 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -7.747 -7.740 -7.278 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -9.362 -7.996 -6.608 1.00 0.00 H new ATOM 259 N ASN A 19 -9.734 -8.166 -1.108 1.00 0.00 N ATOM 260 CA ASN A 19 -10.585 -7.736 0.037 1.00 0.00 C ATOM 261 C ASN A 19 -9.709 -7.139 1.141 1.00 0.00 C ATOM 262 O ASN A 19 -10.097 -6.213 1.825 1.00 0.00 O ATOM 263 CB ASN A 19 -11.265 -9.017 0.523 1.00 0.00 C ATOM 264 CG ASN A 19 -10.225 -9.937 1.164 1.00 0.00 C ATOM 265 OD1 ASN A 19 -9.177 -10.177 0.597 1.00 0.00 O ATOM 266 ND2 ASN A 19 -10.472 -10.468 2.331 1.00 0.00 N ATOM 0 H ASN A 19 -9.908 -9.112 -1.447 1.00 0.00 H new ATOM 0 HA ASN A 19 -11.310 -6.972 -0.244 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -12.046 -8.775 1.244 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -11.748 -9.524 -0.312 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -9.786 -11.084 2.767 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -11.351 -10.267 2.807 1.00 0.00 H new ATOM 273 N TYR A 20 -8.527 -7.665 1.315 1.00 0.00 N ATOM 274 CA TYR A 20 -7.617 -7.134 2.370 1.00 0.00 C ATOM 275 C TYR A 20 -7.336 -5.648 2.128 1.00 0.00 C ATOM 276 O TYR A 20 -7.540 -4.819 2.992 1.00 0.00 O ATOM 277 CB TYR A 20 -6.333 -7.956 2.226 1.00 0.00 C ATOM 278 CG TYR A 20 -5.331 -7.556 3.289 1.00 0.00 C ATOM 279 CD1 TYR A 20 -5.710 -6.711 4.341 1.00 0.00 C ATOM 280 CD2 TYR A 20 -4.017 -8.036 3.219 1.00 0.00 C ATOM 281 CE1 TYR A 20 -4.776 -6.349 5.319 1.00 0.00 C ATOM 282 CE2 TYR A 20 -3.084 -7.673 4.197 1.00 0.00 C ATOM 283 CZ TYR A 20 -3.464 -6.830 5.248 1.00 0.00 C ATOM 284 OH TYR A 20 -2.544 -6.472 6.213 1.00 0.00 O ATOM 0 H TYR A 20 -8.151 -8.442 0.771 1.00 0.00 H new ATOM 0 HA TYR A 20 -8.046 -7.215 3.369 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -6.561 -9.018 2.313 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -5.904 -7.802 1.236 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -6.722 -6.339 4.397 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -3.723 -8.687 2.409 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -5.069 -5.698 6.129 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -2.071 -8.043 4.141 1.00 0.00 H new ATOM 0 HH TYR A 20 -2.893 -5.718 6.734 1.00 0.00 H new ATOM 294 N CYS A 21 -6.870 -5.307 0.958 1.00 0.00 N ATOM 295 CA CYS A 21 -6.574 -3.876 0.661 1.00 0.00 C ATOM 296 C CYS A 21 -7.872 -3.065 0.598 1.00 0.00 C ATOM 297 O CYS A 21 -7.970 -1.991 1.158 1.00 0.00 O ATOM 298 CB CYS A 21 -5.888 -3.888 -0.705 1.00 0.00 C ATOM 299 SG CYS A 21 -4.175 -4.440 -0.515 1.00 0.00 S ATOM 0 H CYS A 21 -6.681 -5.957 0.195 1.00 0.00 H new ATOM 0 HA CYS A 21 -5.950 -3.419 1.429 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -6.422 -4.551 -1.386 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.913 -2.891 -1.145 1.00 0.00 H new ATOM 304 N ASP A 22 -8.866 -3.569 -0.081 1.00 0.00 N ATOM 305 CA ASP A 22 -10.155 -2.826 -0.183 1.00 0.00 C ATOM 306 C ASP A 22 -10.527 -2.219 1.173 1.00 0.00 C ATOM 307 O ASP A 22 -10.864 -1.056 1.272 1.00 0.00 O ATOM 308 CB ASP A 22 -11.186 -3.876 -0.600 1.00 0.00 C ATOM 309 CG ASP A 22 -12.549 -3.207 -0.786 1.00 0.00 C ATOM 310 OD1 ASP A 22 -12.733 -2.552 -1.799 1.00 0.00 O ATOM 311 OD2 ASP A 22 -13.385 -3.361 0.088 1.00 0.00 O ATOM 0 H ASP A 22 -8.842 -4.464 -0.570 1.00 0.00 H new ATOM 0 HA ASP A 22 -10.100 -2.002 -0.895 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -10.876 -4.357 -1.527 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -11.253 -4.657 0.158 1.00 0.00 H new ATOM 316 N ASN A 23 -10.469 -2.997 2.219 1.00 0.00 N ATOM 317 CA ASN A 23 -10.819 -2.459 3.565 1.00 0.00 C ATOM 318 C ASN A 23 -9.692 -1.561 4.084 1.00 0.00 C ATOM 319 O ASN A 23 -9.886 -0.389 4.335 1.00 0.00 O ATOM 320 CB ASN A 23 -10.980 -3.688 4.460 1.00 0.00 C ATOM 321 CG ASN A 23 -11.571 -3.265 5.805 1.00 0.00 C ATOM 322 OD1 ASN A 23 -10.941 -2.553 6.562 1.00 0.00 O ATOM 323 ND2 ASN A 23 -12.764 -3.675 6.137 1.00 0.00 N ATOM 0 H ASN A 23 -10.195 -3.979 2.201 1.00 0.00 H new ATOM 0 HA ASN A 23 -11.725 -1.853 3.542 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -11.630 -4.419 3.979 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -10.014 -4.170 4.611 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -13.168 -3.398 7.032 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -13.293 -4.273 5.502 1.00 0.00 H new ATOM 330 N GLN A 24 -8.515 -2.103 4.245 1.00 0.00 N ATOM 331 CA GLN A 24 -7.378 -1.278 4.747 1.00 0.00 C ATOM 332 C GLN A 24 -7.298 0.036 3.966 1.00 0.00 C ATOM 333 O GLN A 24 -7.358 1.110 4.533 1.00 0.00 O ATOM 334 CB GLN A 24 -6.133 -2.131 4.502 1.00 0.00 C ATOM 335 CG GLN A 24 -4.972 -1.593 5.338 1.00 0.00 C ATOM 336 CD GLN A 24 -5.393 -1.520 6.807 1.00 0.00 C ATOM 337 OE1 GLN A 24 -5.205 -0.510 7.455 1.00 0.00 O ATOM 338 NE2 GLN A 24 -5.961 -2.556 7.364 1.00 0.00 N ATOM 0 H GLN A 24 -8.292 -3.079 4.051 1.00 0.00 H new ATOM 0 HA GLN A 24 -7.487 -1.014 5.799 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.334 -3.170 4.765 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -5.871 -2.115 3.444 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -4.101 -2.240 5.230 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -4.681 -0.605 4.982 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -6.119 -3.404 6.820 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -6.246 -2.516 8.342 1.00 0.00 H new ATOM 347 N CYS A 25 -7.168 -0.038 2.668 1.00 0.00 N ATOM 348 CA CYS A 25 -7.092 1.210 1.855 1.00 0.00 C ATOM 349 C CYS A 25 -8.263 2.131 2.203 1.00 0.00 C ATOM 350 O CYS A 25 -8.085 3.289 2.522 1.00 0.00 O ATOM 351 CB CYS A 25 -7.197 0.750 0.399 1.00 0.00 C ATOM 352 SG CYS A 25 -5.760 -0.265 -0.026 1.00 0.00 S ATOM 0 H CYS A 25 -7.111 -0.907 2.137 1.00 0.00 H new ATOM 0 HA CYS A 25 -6.173 1.766 2.041 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -8.114 0.179 0.253 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -7.252 1.615 -0.262 1.00 0.00 H new ATOM 357 N LYS A 26 -9.462 1.619 2.143 1.00 0.00 N ATOM 358 CA LYS A 26 -10.650 2.457 2.469 1.00 0.00 C ATOM 359 C LYS A 26 -10.447 3.159 3.815 1.00 0.00 C ATOM 360 O LYS A 26 -10.671 4.345 3.948 1.00 0.00 O ATOM 361 CB LYS A 26 -11.816 1.470 2.549 1.00 0.00 C ATOM 362 CG LYS A 26 -13.139 2.237 2.555 1.00 0.00 C ATOM 363 CD LYS A 26 -13.260 3.055 1.268 1.00 0.00 C ATOM 364 CE LYS A 26 -13.386 4.540 1.617 1.00 0.00 C ATOM 365 NZ LYS A 26 -13.859 5.195 0.364 1.00 0.00 N ATOM 0 H LYS A 26 -9.670 0.655 1.882 1.00 0.00 H new ATOM 0 HA LYS A 26 -10.825 3.237 1.728 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -11.785 0.786 1.701 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -11.731 0.864 3.451 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -13.974 1.542 2.636 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -13.186 2.895 3.423 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -12.386 2.892 0.637 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -14.130 2.729 0.698 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -14.092 4.695 2.433 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -12.430 4.951 1.940 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -14.225 6.143 0.585 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -13.067 5.277 -0.305 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -14.615 4.623 -0.063 1.00 0.00 H new ATOM 379 N MET A 27 -10.022 2.433 4.812 1.00 0.00 N ATOM 380 CA MET A 27 -9.802 3.056 6.149 1.00 0.00 C ATOM 381 C MET A 27 -8.855 4.254 6.026 1.00 0.00 C ATOM 382 O MET A 27 -9.007 5.249 6.707 1.00 0.00 O ATOM 383 CB MET A 27 -9.168 1.953 6.998 1.00 0.00 C ATOM 384 CG MET A 27 -10.205 0.864 7.281 1.00 0.00 C ATOM 385 SD MET A 27 -10.345 0.616 9.069 1.00 0.00 S ATOM 386 CE MET A 27 -8.701 -0.096 9.326 1.00 0.00 C ATOM 0 H MET A 27 -9.817 1.435 4.759 1.00 0.00 H new ATOM 0 HA MET A 27 -10.727 3.429 6.590 1.00 0.00 H new ATOM 0 HB2 MET A 27 -8.311 1.527 6.477 1.00 0.00 H new ATOM 0 HB3 MET A 27 -8.797 2.369 7.935 1.00 0.00 H new ATOM 0 HG2 MET A 27 -11.171 1.150 6.866 1.00 0.00 H new ATOM 0 HG3 MET A 27 -9.912 -0.067 6.796 1.00 0.00 H new ATOM 0 HE1 MET A 27 -8.681 -0.632 10.275 1.00 0.00 H new ATOM 0 HE2 MET A 27 -8.473 -0.787 8.514 1.00 0.00 H new ATOM 0 HE3 MET A 27 -7.958 0.701 9.344 1.00 0.00 H new ATOM 396 N LYS A 28 -7.880 4.168 5.162 1.00 0.00 N ATOM 397 CA LYS A 28 -6.927 5.304 4.998 1.00 0.00 C ATOM 398 C LYS A 28 -7.492 6.332 4.010 1.00 0.00 C ATOM 399 O LYS A 28 -6.783 7.182 3.509 1.00 0.00 O ATOM 400 CB LYS A 28 -5.645 4.672 4.452 1.00 0.00 C ATOM 401 CG LYS A 28 -4.856 4.043 5.605 1.00 0.00 C ATOM 402 CD LYS A 28 -3.486 4.718 5.718 1.00 0.00 C ATOM 403 CE LYS A 28 -3.038 4.726 7.182 1.00 0.00 C ATOM 404 NZ LYS A 28 -1.553 4.615 7.133 1.00 0.00 N ATOM 0 H LYS A 28 -7.702 3.362 4.563 1.00 0.00 H new ATOM 0 HA LYS A 28 -6.749 5.834 5.934 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -5.889 3.914 3.708 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -5.039 5.427 3.951 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -5.406 4.155 6.539 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -4.733 2.974 5.434 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -2.756 4.187 5.107 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -3.539 5.738 5.338 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -3.349 5.642 7.685 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -3.478 3.895 7.734 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -1.173 4.614 8.101 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -1.287 3.730 6.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -1.162 5.423 6.608 1.00 0.00 H new ATOM 418 N LYS A 29 -8.768 6.260 3.734 1.00 0.00 N ATOM 419 CA LYS A 29 -9.401 7.229 2.787 1.00 0.00 C ATOM 420 C LYS A 29 -8.995 6.930 1.341 1.00 0.00 C ATOM 421 O LYS A 29 -8.716 7.825 0.568 1.00 0.00 O ATOM 422 CB LYS A 29 -8.894 8.610 3.207 1.00 0.00 C ATOM 423 CG LYS A 29 -9.889 9.675 2.741 1.00 0.00 C ATOM 424 CD LYS A 29 -9.722 10.938 3.588 1.00 0.00 C ATOM 425 CE LYS A 29 -10.924 11.861 3.368 1.00 0.00 C ATOM 426 NZ LYS A 29 -10.690 12.501 2.039 1.00 0.00 N ATOM 0 H LYS A 29 -9.405 5.566 4.127 1.00 0.00 H new ATOM 0 HA LYS A 29 -10.488 7.166 2.826 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -8.777 8.654 4.290 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -7.912 8.798 2.772 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -9.724 9.906 1.689 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -10.908 9.298 2.828 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -9.641 10.674 4.642 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -8.800 11.452 3.316 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -11.858 11.299 3.375 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -10.996 12.609 4.158 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -10.722 13.535 2.141 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -9.757 12.218 1.677 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -11.428 12.196 1.372 1.00 0.00 H new ATOM 440 N ALA A 30 -8.973 5.682 0.964 1.00 0.00 N ATOM 441 CA ALA A 30 -8.599 5.336 -0.438 1.00 0.00 C ATOM 442 C ALA A 30 -9.828 4.824 -1.194 1.00 0.00 C ATOM 443 O ALA A 30 -10.876 4.608 -0.618 1.00 0.00 O ATOM 444 CB ALA A 30 -7.549 4.232 -0.314 1.00 0.00 C ATOM 0 H ALA A 30 -9.197 4.888 1.563 1.00 0.00 H new ATOM 0 HA ALA A 30 -8.217 6.196 -0.988 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -7.225 3.925 -1.308 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -6.693 4.606 0.248 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -7.980 3.377 0.207 1.00 0.00 H new ATOM 450 N SER A 31 -9.712 4.627 -2.478 1.00 0.00 N ATOM 451 CA SER A 31 -10.879 4.128 -3.261 1.00 0.00 C ATOM 452 C SER A 31 -10.532 2.805 -3.947 1.00 0.00 C ATOM 453 O SER A 31 -11.331 1.892 -3.995 1.00 0.00 O ATOM 454 CB SER A 31 -11.156 5.214 -4.300 1.00 0.00 C ATOM 455 OG SER A 31 -12.334 4.881 -5.023 1.00 0.00 O ATOM 0 H SER A 31 -8.862 4.789 -3.019 1.00 0.00 H new ATOM 0 HA SER A 31 -11.747 3.939 -2.629 1.00 0.00 H new ATOM 0 HB2 SER A 31 -11.277 6.180 -3.810 1.00 0.00 H new ATOM 0 HB3 SER A 31 -10.310 5.306 -4.982 1.00 0.00 H new ATOM 0 HG SER A 31 -12.516 5.576 -5.690 1.00 0.00 H new ATOM 461 N GLY A 32 -9.345 2.693 -4.478 1.00 0.00 N ATOM 462 CA GLY A 32 -8.953 1.427 -5.157 1.00 0.00 C ATOM 463 C GLY A 32 -7.978 0.654 -4.269 1.00 0.00 C ATOM 464 O GLY A 32 -6.776 0.760 -4.410 1.00 0.00 O ATOM 0 H GLY A 32 -8.632 3.422 -4.471 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -9.836 0.821 -5.359 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -8.490 1.646 -6.119 1.00 0.00 H new ATOM 468 N GLY A 33 -8.487 -0.124 -3.352 1.00 0.00 N ATOM 469 CA GLY A 33 -7.589 -0.902 -2.454 1.00 0.00 C ATOM 470 C GLY A 33 -7.565 -2.366 -2.894 1.00 0.00 C ATOM 471 O GLY A 33 -8.563 -3.057 -2.841 1.00 0.00 O ATOM 0 H GLY A 33 -9.485 -0.254 -3.187 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -6.582 -0.487 -2.482 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -7.936 -0.827 -1.423 1.00 0.00 H new ATOM 475 N HIS A 34 -6.433 -2.844 -3.327 1.00 0.00 N ATOM 476 CA HIS A 34 -6.343 -4.265 -3.769 1.00 0.00 C ATOM 477 C HIS A 34 -4.904 -4.771 -3.629 1.00 0.00 C ATOM 478 O HIS A 34 -3.989 -4.010 -3.385 1.00 0.00 O ATOM 479 CB HIS A 34 -6.780 -4.251 -5.234 1.00 0.00 C ATOM 480 CG HIS A 34 -5.878 -3.345 -6.026 1.00 0.00 C ATOM 481 ND1 HIS A 34 -6.285 -2.094 -6.461 1.00 0.00 N ATOM 482 CD2 HIS A 34 -4.591 -3.499 -6.477 1.00 0.00 C ATOM 483 CE1 HIS A 34 -5.261 -1.549 -7.143 1.00 0.00 C ATOM 484 NE2 HIS A 34 -4.204 -2.364 -7.183 1.00 0.00 N ATOM 0 H HIS A 34 -5.565 -2.313 -3.394 1.00 0.00 H new ATOM 0 HA HIS A 34 -6.966 -4.929 -3.170 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -6.746 -5.261 -5.643 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -7.812 -3.910 -5.312 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -3.973 -4.369 -6.310 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -5.290 -0.572 -7.602 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -3.306 -2.192 -7.634 1.00 0.00 H new ATOM 492 N CYS A 35 -4.699 -6.053 -3.770 1.00 0.00 N ATOM 493 CA CYS A 35 -3.321 -6.609 -3.632 1.00 0.00 C ATOM 494 C CYS A 35 -2.637 -6.703 -4.999 1.00 0.00 C ATOM 495 O CYS A 35 -3.129 -7.342 -5.908 1.00 0.00 O ATOM 496 CB CYS A 35 -3.517 -8.003 -3.037 1.00 0.00 C ATOM 497 SG CYS A 35 -1.906 -8.716 -2.626 1.00 0.00 S ATOM 0 H CYS A 35 -5.425 -6.739 -3.975 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.687 -5.979 -3.008 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -4.139 -7.945 -2.144 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.039 -8.643 -3.748 1.00 0.00 H new ATOM 502 N TYR A 36 -1.502 -6.075 -5.147 1.00 0.00 N ATOM 503 CA TYR A 36 -0.780 -6.131 -6.452 1.00 0.00 C ATOM 504 C TYR A 36 0.722 -6.318 -6.217 1.00 0.00 C ATOM 505 O TYR A 36 1.291 -5.759 -5.300 1.00 0.00 O ATOM 506 CB TYR A 36 -1.057 -4.782 -7.117 1.00 0.00 C ATOM 507 CG TYR A 36 -1.395 -4.996 -8.573 1.00 0.00 C ATOM 508 CD1 TYR A 36 -0.372 -5.064 -9.527 1.00 0.00 C ATOM 509 CD2 TYR A 36 -2.731 -5.125 -8.970 1.00 0.00 C ATOM 510 CE1 TYR A 36 -0.685 -5.262 -10.877 1.00 0.00 C ATOM 511 CE2 TYR A 36 -3.044 -5.323 -10.320 1.00 0.00 C ATOM 512 CZ TYR A 36 -2.021 -5.392 -11.273 1.00 0.00 C ATOM 513 OH TYR A 36 -2.330 -5.587 -12.604 1.00 0.00 O ATOM 0 H TYR A 36 -1.043 -5.525 -4.421 1.00 0.00 H new ATOM 0 HA TYR A 36 -1.110 -6.965 -7.072 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -1.881 -4.278 -6.612 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -0.185 -4.135 -7.027 1.00 0.00 H new ATOM 0 HD1 TYR A 36 0.659 -4.964 -9.221 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -3.520 -5.072 -8.235 1.00 0.00 H new ATOM 0 HE1 TYR A 36 0.104 -5.314 -11.613 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -4.075 -5.423 -10.626 1.00 0.00 H new ATOM 0 HH TYR A 36 -3.302 -5.658 -12.707 1.00 0.00 H new ATOM 523 N ALA A 37 1.368 -7.100 -7.038 1.00 0.00 N ATOM 524 CA ALA A 37 2.832 -7.324 -6.863 1.00 0.00 C ATOM 525 C ALA A 37 3.140 -7.729 -5.419 1.00 0.00 C ATOM 526 O ALA A 37 4.120 -7.303 -4.840 1.00 0.00 O ATOM 527 CB ALA A 37 3.482 -5.980 -7.194 1.00 0.00 C ATOM 0 H ALA A 37 0.945 -7.594 -7.824 1.00 0.00 H new ATOM 0 HA ALA A 37 3.204 -8.125 -7.501 1.00 0.00 H new ATOM 0 HB1 ALA A 37 4.564 -6.063 -7.088 1.00 0.00 H new ATOM 0 HB2 ALA A 37 3.238 -5.701 -8.219 1.00 0.00 H new ATOM 0 HB3 ALA A 37 3.108 -5.217 -6.511 1.00 0.00 H new ATOM 533 N MET A 38 2.312 -8.550 -4.834 1.00 0.00 N ATOM 534 CA MET A 38 2.556 -8.987 -3.429 1.00 0.00 C ATOM 535 C MET A 38 2.533 -7.780 -2.484 1.00 0.00 C ATOM 536 O MET A 38 2.937 -7.867 -1.342 1.00 0.00 O ATOM 537 CB MET A 38 3.945 -9.632 -3.444 1.00 0.00 C ATOM 538 CG MET A 38 4.045 -10.623 -4.607 1.00 0.00 C ATOM 539 SD MET A 38 4.051 -12.314 -3.962 1.00 0.00 S ATOM 540 CE MET A 38 5.644 -12.227 -3.107 1.00 0.00 C ATOM 0 H MET A 38 1.475 -8.938 -5.269 1.00 0.00 H new ATOM 0 HA MET A 38 1.791 -9.679 -3.077 1.00 0.00 H new ATOM 0 HB2 MET A 38 4.712 -8.863 -3.542 1.00 0.00 H new ATOM 0 HB3 MET A 38 4.128 -10.146 -2.500 1.00 0.00 H new ATOM 0 HG2 MET A 38 3.206 -10.486 -5.289 1.00 0.00 H new ATOM 0 HG3 MET A 38 4.954 -10.438 -5.179 1.00 0.00 H new ATOM 0 HE1 MET A 38 6.153 -13.188 -3.187 1.00 0.00 H new ATOM 0 HE2 MET A 38 6.259 -11.451 -3.562 1.00 0.00 H new ATOM 0 HE3 MET A 38 5.480 -11.990 -2.056 1.00 0.00 H new ATOM 550 N SER A 39 2.061 -6.654 -2.949 1.00 0.00 N ATOM 551 CA SER A 39 2.014 -5.447 -2.073 1.00 0.00 C ATOM 552 C SER A 39 0.630 -4.794 -2.146 1.00 0.00 C ATOM 553 O SER A 39 -0.046 -4.864 -3.153 1.00 0.00 O ATOM 554 CB SER A 39 3.082 -4.509 -2.634 1.00 0.00 C ATOM 555 OG SER A 39 4.366 -4.965 -2.230 1.00 0.00 O ATOM 0 H SER A 39 1.707 -6.518 -3.896 1.00 0.00 H new ATOM 0 HA SER A 39 2.195 -5.689 -1.026 1.00 0.00 H new ATOM 0 HB2 SER A 39 3.020 -4.478 -3.722 1.00 0.00 H new ATOM 0 HB3 SER A 39 2.915 -3.493 -2.276 1.00 0.00 H new ATOM 0 HG SER A 39 4.281 -5.839 -1.795 1.00 0.00 H new ATOM 561 N CYS A 40 0.199 -4.163 -1.085 1.00 0.00 N ATOM 562 CA CYS A 40 -1.144 -3.512 -1.103 1.00 0.00 C ATOM 563 C CYS A 40 -1.074 -2.162 -1.824 1.00 0.00 C ATOM 564 O CYS A 40 -0.165 -1.384 -1.619 1.00 0.00 O ATOM 565 CB CYS A 40 -1.512 -3.313 0.368 1.00 0.00 C ATOM 566 SG CYS A 40 -3.279 -2.942 0.501 1.00 0.00 S ATOM 0 H CYS A 40 0.716 -4.071 -0.211 1.00 0.00 H new ATOM 0 HA CYS A 40 -1.883 -4.115 -1.631 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.274 -4.211 0.939 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -0.925 -2.499 0.794 1.00 0.00 H new ATOM 571 N TYR A 41 -2.032 -1.878 -2.664 1.00 0.00 N ATOM 572 CA TYR A 41 -2.024 -0.577 -3.393 1.00 0.00 C ATOM 573 C TYR A 41 -3.382 0.111 -3.245 1.00 0.00 C ATOM 574 O TYR A 41 -4.403 -0.423 -3.631 1.00 0.00 O ATOM 575 CB TYR A 41 -1.764 -0.937 -4.857 1.00 0.00 C ATOM 576 CG TYR A 41 -1.433 0.316 -5.634 1.00 0.00 C ATOM 577 CD1 TYR A 41 -0.257 1.021 -5.356 1.00 0.00 C ATOM 578 CD2 TYR A 41 -2.303 0.773 -6.633 1.00 0.00 C ATOM 579 CE1 TYR A 41 0.051 2.182 -6.075 1.00 0.00 C ATOM 580 CE2 TYR A 41 -1.994 1.935 -7.352 1.00 0.00 C ATOM 581 CZ TYR A 41 -0.817 2.639 -7.073 1.00 0.00 C ATOM 582 OH TYR A 41 -0.513 3.784 -7.780 1.00 0.00 O ATOM 0 H TYR A 41 -2.820 -2.490 -2.877 1.00 0.00 H new ATOM 0 HA TYR A 41 -1.270 0.109 -3.006 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -0.941 -1.649 -4.927 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -2.642 -1.421 -5.285 1.00 0.00 H new ATOM 0 HD1 TYR A 41 0.414 0.669 -4.586 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -3.211 0.230 -6.849 1.00 0.00 H new ATOM 0 HE1 TYR A 41 0.959 2.725 -5.859 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -2.664 2.288 -8.122 1.00 0.00 H new ATOM 0 HH TYR A 41 -1.219 3.961 -8.436 1.00 0.00 H new ATOM 592 N CYS A 42 -3.404 1.291 -2.690 1.00 0.00 N ATOM 593 CA CYS A 42 -4.701 2.008 -2.521 1.00 0.00 C ATOM 594 C CYS A 42 -4.730 3.250 -3.416 1.00 0.00 C ATOM 595 O CYS A 42 -3.734 3.927 -3.587 1.00 0.00 O ATOM 596 CB CYS A 42 -4.757 2.410 -1.043 1.00 0.00 C ATOM 597 SG CYS A 42 -4.209 1.030 -0.004 1.00 0.00 S ATOM 0 H CYS A 42 -2.583 1.789 -2.347 1.00 0.00 H new ATOM 0 HA CYS A 42 -5.553 1.388 -2.800 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -4.124 3.280 -0.870 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -5.773 2.697 -0.774 1.00 0.00 H new ATOM 602 N GLU A 43 -5.863 3.554 -3.989 1.00 0.00 N ATOM 603 CA GLU A 43 -5.953 4.752 -4.873 1.00 0.00 C ATOM 604 C GLU A 43 -6.858 5.812 -4.238 1.00 0.00 C ATOM 605 O GLU A 43 -8.049 5.619 -4.091 1.00 0.00 O ATOM 606 CB GLU A 43 -6.563 4.238 -6.176 1.00 0.00 C ATOM 607 CG GLU A 43 -6.402 5.297 -7.268 1.00 0.00 C ATOM 608 CD GLU A 43 -7.181 4.870 -8.513 1.00 0.00 C ATOM 609 OE1 GLU A 43 -7.521 3.702 -8.604 1.00 0.00 O ATOM 610 OE2 GLU A 43 -7.425 5.719 -9.354 1.00 0.00 O ATOM 0 H GLU A 43 -6.729 3.026 -3.884 1.00 0.00 H new ATOM 0 HA GLU A 43 -4.982 5.220 -5.034 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -6.074 3.312 -6.478 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -7.619 4.009 -6.030 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -6.766 6.261 -6.911 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -5.347 5.425 -7.512 1.00 0.00 H new ATOM 617 N GLY A 44 -6.302 6.930 -3.859 1.00 0.00 N ATOM 618 CA GLY A 44 -7.129 8.000 -3.232 1.00 0.00 C ATOM 619 C GLY A 44 -6.474 8.454 -1.926 1.00 0.00 C ATOM 620 O GLY A 44 -6.946 9.357 -1.264 1.00 0.00 O ATOM 0 H GLY A 44 -5.311 7.149 -3.956 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -7.228 8.844 -3.914 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -8.135 7.629 -3.037 1.00 0.00 H new ATOM 624 N LEU A 45 -5.386 7.835 -1.549 1.00 0.00 N ATOM 625 CA LEU A 45 -4.700 8.233 -0.286 1.00 0.00 C ATOM 626 C LEU A 45 -4.415 9.736 -0.293 1.00 0.00 C ATOM 627 O LEU A 45 -4.358 10.351 -1.338 1.00 0.00 O ATOM 628 CB LEU A 45 -3.388 7.447 -0.287 1.00 0.00 C ATOM 629 CG LEU A 45 -3.648 6.007 0.155 1.00 0.00 C ATOM 630 CD1 LEU A 45 -2.399 5.162 -0.103 1.00 0.00 C ATOM 631 CD2 LEU A 45 -3.980 5.985 1.650 1.00 0.00 C ATOM 0 H LEU A 45 -4.944 7.072 -2.061 1.00 0.00 H new ATOM 0 HA LEU A 45 -5.305 8.024 0.596 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -2.948 7.457 -1.284 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -2.670 7.919 0.383 1.00 0.00 H new ATOM 0 HG LEU A 45 -4.486 5.598 -0.409 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -2.583 4.135 0.212 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -2.162 5.178 -1.167 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -1.561 5.570 0.462 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -4.166 4.959 1.966 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -3.142 6.393 2.215 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -4.869 6.588 1.834 1.00 0.00 H new ATOM 643 N PRO A 46 -4.238 10.279 0.881 1.00 0.00 N ATOM 644 CA PRO A 46 -3.946 11.726 1.010 1.00 0.00 C ATOM 645 C PRO A 46 -2.508 12.013 0.573 1.00 0.00 C ATOM 646 O PRO A 46 -1.659 11.143 0.588 1.00 0.00 O ATOM 647 CB PRO A 46 -4.125 11.995 2.501 1.00 0.00 C ATOM 648 CG PRO A 46 -3.887 10.676 3.164 1.00 0.00 C ATOM 649 CD PRO A 46 -4.294 9.605 2.183 1.00 0.00 C ATOM 0 HA PRO A 46 -4.587 12.354 0.391 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -3.419 12.747 2.854 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -5.125 12.370 2.717 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -2.838 10.567 3.439 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -4.468 10.597 4.083 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -3.617 8.751 2.220 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -5.295 9.228 2.395 1.00 0.00 H new ATOM 657 N GLU A 47 -2.226 13.225 0.184 1.00 0.00 N ATOM 658 CA GLU A 47 -0.844 13.563 -0.253 1.00 0.00 C ATOM 659 C GLU A 47 0.145 13.298 0.886 1.00 0.00 C ATOM 660 O GLU A 47 1.341 13.236 0.682 1.00 0.00 O ATOM 661 CB GLU A 47 -0.898 15.053 -0.589 1.00 0.00 C ATOM 662 CG GLU A 47 0.485 15.526 -1.035 1.00 0.00 C ATOM 663 CD GLU A 47 0.561 15.514 -2.563 1.00 0.00 C ATOM 664 OE1 GLU A 47 0.018 14.597 -3.156 1.00 0.00 O ATOM 665 OE2 GLU A 47 1.161 16.423 -3.113 1.00 0.00 O ATOM 0 H GLU A 47 -2.893 13.996 0.150 1.00 0.00 H new ATOM 0 HA GLU A 47 -0.513 12.966 -1.103 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -1.627 15.232 -1.379 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -1.225 15.621 0.282 1.00 0.00 H new ATOM 0 HG2 GLU A 47 0.676 16.531 -0.659 1.00 0.00 H new ATOM 0 HG3 GLU A 47 1.255 14.878 -0.617 1.00 0.00 H new ATOM 672 N ASN A 48 -0.348 13.137 2.083 1.00 0.00 N ATOM 673 CA ASN A 48 0.559 12.874 3.236 1.00 0.00 C ATOM 674 C ASN A 48 0.332 11.460 3.778 1.00 0.00 C ATOM 675 O ASN A 48 0.609 11.175 4.926 1.00 0.00 O ATOM 676 CB ASN A 48 0.173 13.917 4.286 1.00 0.00 C ATOM 677 CG ASN A 48 -1.333 13.848 4.546 1.00 0.00 C ATOM 678 OD1 ASN A 48 -2.083 14.673 4.063 1.00 0.00 O ATOM 679 ND2 ASN A 48 -1.811 12.891 5.293 1.00 0.00 N ATOM 0 H ASN A 48 -1.341 13.176 2.313 1.00 0.00 H new ATOM 0 HA ASN A 48 1.611 12.942 2.958 1.00 0.00 H new ATOM 0 HB2 ASN A 48 0.721 13.737 5.211 1.00 0.00 H new ATOM 0 HB3 ASN A 48 0.448 14.914 3.942 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -2.814 12.836 5.471 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -1.182 12.198 5.699 1.00 0.00 H new ATOM 686 N ALA A 49 -0.172 10.571 2.964 1.00 0.00 N ATOM 687 CA ALA A 49 -0.414 9.180 3.442 1.00 0.00 C ATOM 688 C ALA A 49 0.916 8.457 3.661 1.00 0.00 C ATOM 689 O ALA A 49 1.932 8.817 3.099 1.00 0.00 O ATOM 690 CB ALA A 49 -1.214 8.505 2.328 1.00 0.00 C ATOM 0 H ALA A 49 -0.426 10.748 1.992 1.00 0.00 H new ATOM 0 HA ALA A 49 -0.947 9.160 4.392 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -1.431 7.474 2.609 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -2.149 9.043 2.174 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -0.633 8.515 1.406 1.00 0.00 H new ATOM 696 N LYS A 50 0.916 7.438 4.476 1.00 0.00 N ATOM 697 CA LYS A 50 2.178 6.688 4.736 1.00 0.00 C ATOM 698 C LYS A 50 2.347 5.571 3.704 1.00 0.00 C ATOM 699 O LYS A 50 1.956 4.443 3.927 1.00 0.00 O ATOM 700 CB LYS A 50 2.008 6.101 6.137 1.00 0.00 C ATOM 701 CG LYS A 50 3.334 5.497 6.602 1.00 0.00 C ATOM 702 CD LYS A 50 3.744 6.130 7.933 1.00 0.00 C ATOM 703 CE LYS A 50 4.851 5.292 8.579 1.00 0.00 C ATOM 704 NZ LYS A 50 6.092 6.097 8.405 1.00 0.00 N ATOM 0 H LYS A 50 0.096 7.092 4.974 1.00 0.00 H new ATOM 0 HA LYS A 50 3.060 7.324 4.665 1.00 0.00 H new ATOM 0 HB2 LYS A 50 1.687 6.877 6.831 1.00 0.00 H new ATOM 0 HB3 LYS A 50 1.231 5.337 6.131 1.00 0.00 H new ATOM 0 HG2 LYS A 50 3.234 4.418 6.716 1.00 0.00 H new ATOM 0 HG3 LYS A 50 4.107 5.668 5.852 1.00 0.00 H new ATOM 0 HD2 LYS A 50 4.093 7.150 7.770 1.00 0.00 H new ATOM 0 HD3 LYS A 50 2.883 6.190 8.599 1.00 0.00 H new ATOM 0 HE2 LYS A 50 4.644 5.109 9.633 1.00 0.00 H new ATOM 0 HE3 LYS A 50 4.941 4.318 8.098 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 6.897 5.588 8.823 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 6.267 6.250 7.391 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 5.979 7.016 8.879 1.00 0.00 H new ATOM 718 N VAL A 51 2.923 5.875 2.574 1.00 0.00 N ATOM 719 CA VAL A 51 3.107 4.825 1.534 1.00 0.00 C ATOM 720 C VAL A 51 4.497 4.929 0.905 1.00 0.00 C ATOM 721 O VAL A 51 5.225 5.874 1.133 1.00 0.00 O ATOM 722 CB VAL A 51 2.029 5.115 0.492 1.00 0.00 C ATOM 723 CG1 VAL A 51 0.652 4.842 1.096 1.00 0.00 C ATOM 724 CG2 VAL A 51 2.116 6.583 0.066 1.00 0.00 C ATOM 0 H VAL A 51 3.273 6.801 2.327 1.00 0.00 H new ATOM 0 HA VAL A 51 3.024 3.820 1.947 1.00 0.00 H new ATOM 0 HB VAL A 51 2.179 4.474 -0.376 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -0.119 5.049 0.353 1.00 0.00 H new ATOM 0 HG12 VAL A 51 0.590 3.798 1.403 1.00 0.00 H new ATOM 0 HG13 VAL A 51 0.501 5.485 1.963 1.00 0.00 H new ATOM 0 HG21 VAL A 51 1.347 6.792 -0.678 1.00 0.00 H new ATOM 0 HG22 VAL A 51 1.964 7.224 0.935 1.00 0.00 H new ATOM 0 HG23 VAL A 51 3.099 6.780 -0.363 1.00 0.00 H new ATOM 734 N SER A 52 4.866 3.965 0.107 1.00 0.00 N ATOM 735 CA SER A 52 6.204 4.011 -0.546 1.00 0.00 C ATOM 736 C SER A 52 6.110 4.786 -1.862 1.00 0.00 C ATOM 737 O SER A 52 5.090 4.782 -2.522 1.00 0.00 O ATOM 738 CB SER A 52 6.571 2.551 -0.808 1.00 0.00 C ATOM 739 OG SER A 52 7.773 2.497 -1.564 1.00 0.00 O ATOM 0 H SER A 52 4.299 3.148 -0.121 1.00 0.00 H new ATOM 0 HA SER A 52 6.952 4.510 0.070 1.00 0.00 H new ATOM 0 HB2 SER A 52 6.698 2.021 0.136 1.00 0.00 H new ATOM 0 HB3 SER A 52 5.766 2.053 -1.348 1.00 0.00 H new ATOM 0 HG SER A 52 8.012 1.562 -1.732 1.00 0.00 H new