USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 327 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 7 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 11 ASN : amide:sc= -2.53 X(o=-2.5,f=-2.3) USER MOD Single : A 1 LYS N :NH3+ 137:sc= 0.0496 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ -169:sc= -5.38! (180deg=-5.82!) USER MOD Single : A 2 SER OG : rot 3:sc= -4.05! USER MOD Single : A 6 ASN : amide:sc= -2.7! C(o=-2.7!,f=-2.7!) USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.224 USER MOD Single : A 13 TYR OH : rot 92:sc= -1.07! USER MOD Single : A 14 ASN : amide:sc= -15.1! C(o=-15!,f=-16!) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0.0517 USER MOD Single : A 28 SER OG : rot 19:sc= 1.03 USER MOD Single : A 30 SER OG : rot -164:sc= -2.95! USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot -55:sc= 0.0194 USER MOD Single : A 38 SER OG : rot 75:sc= 0.318 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot -93:sc= -0.698! USER MOD Single : A 44 TYR OH : rot 180:sc= -0.653 USER MOD Single : A 46 LYS NZ :NH3+ -161:sc= -3.41! (180deg=-5.14!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -6.513 4.574 0.806 1.00 0.00 N ATOM 2 CA LYS A 1 -5.657 3.862 -0.180 1.00 0.00 C ATOM 3 C LYS A 1 -4.194 4.258 -0.030 1.00 0.00 C ATOM 4 O LYS A 1 -3.836 5.097 0.797 1.00 0.00 O ATOM 5 CB LYS A 1 -6.124 4.221 -1.598 1.00 0.00 C ATOM 6 CG LYS A 1 -7.013 3.172 -2.257 1.00 0.00 C ATOM 7 CD LYS A 1 -6.268 2.405 -3.348 1.00 0.00 C ATOM 8 CE LYS A 1 -5.594 1.153 -2.797 1.00 0.00 C ATOM 9 NZ LYS A 1 -5.274 0.144 -3.866 1.00 0.00 N ATOM 0 H1 LYS A 1 -7.381 4.904 0.338 1.00 0.00 H new ATOM 0 H2 LYS A 1 -6.762 3.927 1.581 1.00 0.00 H new ATOM 0 H3 LYS A 1 -5.995 5.390 1.190 1.00 0.00 H new ATOM 0 HA LYS A 1 -5.746 2.790 -0.001 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -6.666 5.166 -1.560 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -5.247 4.382 -2.226 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -7.373 2.473 -1.502 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -7.890 3.656 -2.687 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -6.966 2.125 -4.137 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -5.518 3.053 -3.801 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -4.675 1.437 -2.285 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -6.245 0.693 -2.053 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -4.993 -0.754 -3.423 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -6.114 -0.011 -4.459 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -4.494 0.498 -4.456 1.00 0.00 H new ATOM 25 N SER A 2 -3.374 3.658 -0.873 1.00 0.00 N ATOM 26 CA SER A 2 -1.946 3.921 -0.919 1.00 0.00 C ATOM 27 C SER A 2 -1.353 3.220 -2.116 1.00 0.00 C ATOM 28 O SER A 2 -2.044 2.487 -2.824 1.00 0.00 O ATOM 29 CB SER A 2 -1.240 3.504 0.358 1.00 0.00 C ATOM 30 OG SER A 2 -1.664 4.272 1.465 1.00 0.00 O ATOM 0 H SER A 2 -3.684 2.965 -1.554 1.00 0.00 H new ATOM 0 HA SER A 2 -1.800 4.997 -1.012 1.00 0.00 H new ATOM 0 HB2 SER A 2 -1.433 2.449 0.552 1.00 0.00 H new ATOM 0 HB3 SER A 2 -0.163 3.613 0.231 1.00 0.00 H new ATOM 0 HG SER A 2 -2.364 4.896 1.181 1.00 0.00 H new ATOM 36 N CYS A 3 -0.090 3.476 -2.368 1.00 0.00 N ATOM 37 CA CYS A 3 0.564 2.900 -3.520 1.00 0.00 C ATOM 38 C CYS A 3 2.059 2.683 -3.311 1.00 0.00 C ATOM 39 O CYS A 3 2.734 3.464 -2.646 1.00 0.00 O ATOM 40 CB CYS A 3 0.320 3.789 -4.736 1.00 0.00 C ATOM 41 SG CYS A 3 -1.440 4.169 -5.054 1.00 0.00 S ATOM 0 H CYS A 3 0.502 4.076 -1.794 1.00 0.00 H new ATOM 0 HA CYS A 3 0.131 1.913 -3.682 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.862 4.725 -4.601 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.739 3.302 -5.617 1.00 0.00 H new ATOM 46 N CYS A 4 2.552 1.594 -3.893 1.00 0.00 N ATOM 47 CA CYS A 4 3.960 1.209 -3.795 1.00 0.00 C ATOM 48 C CYS A 4 4.546 0.966 -5.183 1.00 0.00 C ATOM 49 O CYS A 4 3.861 0.459 -6.066 1.00 0.00 O ATOM 50 CB CYS A 4 4.071 -0.079 -2.992 1.00 0.00 C ATOM 51 SG CYS A 4 5.250 -0.074 -1.626 1.00 0.00 S ATOM 0 H CYS A 4 1.987 0.951 -4.448 1.00 0.00 H new ATOM 0 HA CYS A 4 4.509 2.015 -3.308 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.086 -0.318 -2.592 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.342 -0.885 -3.674 1.00 0.00 H new ATOM 56 N PRO A 5 5.818 1.316 -5.387 1.00 0.00 N ATOM 57 CA PRO A 5 6.496 1.139 -6.680 1.00 0.00 C ATOM 58 C PRO A 5 6.651 -0.309 -7.156 1.00 0.00 C ATOM 59 O PRO A 5 7.361 -0.541 -8.136 1.00 0.00 O ATOM 60 CB PRO A 5 7.881 1.736 -6.443 1.00 0.00 C ATOM 61 CG PRO A 5 8.062 1.758 -4.965 1.00 0.00 C ATOM 62 CD PRO A 5 6.692 1.933 -4.381 1.00 0.00 C ATOM 0 HA PRO A 5 5.903 1.609 -7.464 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.654 1.136 -6.923 1.00 0.00 H new ATOM 0 HB3 PRO A 5 7.951 2.740 -6.861 1.00 0.00 H new ATOM 0 HG2 PRO A 5 8.520 0.833 -4.615 1.00 0.00 H new ATOM 0 HG3 PRO A 5 8.721 2.573 -4.665 1.00 0.00 H new ATOM 0 HD2 PRO A 5 6.601 1.441 -3.412 1.00 0.00 H new ATOM 0 HD3 PRO A 5 6.451 2.985 -4.228 1.00 0.00 H new ATOM 70 N ASN A 6 6.022 -1.289 -6.498 1.00 0.00 N ATOM 71 CA ASN A 6 6.171 -2.675 -6.937 1.00 0.00 C ATOM 72 C ASN A 6 5.036 -3.543 -6.431 1.00 0.00 C ATOM 73 O ASN A 6 4.537 -3.339 -5.325 1.00 0.00 O ATOM 74 CB ASN A 6 7.498 -3.248 -6.438 1.00 0.00 C ATOM 75 CG ASN A 6 8.702 -2.523 -7.005 1.00 0.00 C ATOM 76 OD1 ASN A 6 9.378 -1.772 -6.302 1.00 0.00 O ATOM 77 ND2 ASN A 6 8.973 -2.749 -8.282 1.00 0.00 N ATOM 0 H ASN A 6 5.423 -1.153 -5.684 1.00 0.00 H new ATOM 0 HA ASN A 6 6.152 -2.676 -8.027 1.00 0.00 H new ATOM 0 HB2 ASN A 6 7.526 -3.193 -5.350 1.00 0.00 H new ATOM 0 HB3 ASN A 6 7.556 -4.303 -6.705 1.00 0.00 H new ATOM 0 HD21 ASN A 6 9.771 -2.292 -8.723 1.00 0.00 H new ATOM 0 HD22 ASN A 6 8.383 -3.380 -8.825 1.00 0.00 H new ATOM 84 N THR A 7 4.655 -4.541 -7.223 1.00 0.00 N ATOM 85 CA THR A 7 3.608 -5.457 -6.805 1.00 0.00 C ATOM 86 C THR A 7 4.068 -6.158 -5.534 1.00 0.00 C ATOM 87 O THR A 7 3.255 -6.576 -4.707 1.00 0.00 O ATOM 88 CB THR A 7 3.262 -6.470 -7.902 1.00 0.00 C ATOM 89 OG1 THR A 7 2.632 -7.613 -7.352 1.00 0.00 O ATOM 90 CG2 THR A 7 4.458 -6.945 -8.700 1.00 0.00 C ATOM 0 H THR A 7 5.051 -4.732 -8.144 1.00 0.00 H new ATOM 0 HA THR A 7 2.694 -4.895 -6.612 1.00 0.00 H new ATOM 0 HB THR A 7 2.595 -5.933 -8.576 1.00 0.00 H new ATOM 0 HG1 THR A 7 2.418 -8.246 -8.069 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.131 -7.659 -9.456 1.00 0.00 H new ATOM 0 HG22 THR A 7 4.932 -6.093 -9.187 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.173 -7.426 -8.032 1.00 0.00 H new ATOM 98 N THR A 8 5.393 -6.226 -5.360 1.00 0.00 N ATOM 99 CA THR A 8 5.977 -6.806 -4.162 1.00 0.00 C ATOM 100 C THR A 8 5.473 -6.026 -2.954 1.00 0.00 C ATOM 101 O THR A 8 5.373 -6.554 -1.848 1.00 0.00 O ATOM 102 CB THR A 8 7.503 -6.754 -4.233 1.00 0.00 C ATOM 103 OG1 THR A 8 7.951 -5.424 -4.426 1.00 0.00 O ATOM 104 CG2 THR A 8 8.077 -7.597 -5.351 1.00 0.00 C ATOM 0 H THR A 8 6.074 -5.885 -6.038 1.00 0.00 H new ATOM 0 HA THR A 8 5.683 -7.852 -4.076 1.00 0.00 H new ATOM 0 HB THR A 8 7.851 -7.154 -3.281 1.00 0.00 H new ATOM 0 HG1 THR A 8 8.930 -5.411 -4.467 1.00 0.00 H new ATOM 0 HG21 THR A 8 9.164 -7.516 -5.346 1.00 0.00 H new ATOM 0 HG22 THR A 8 7.790 -8.638 -5.206 1.00 0.00 H new ATOM 0 HG23 THR A 8 7.691 -7.244 -6.307 1.00 0.00 H new ATOM 112 N GLY A 9 5.111 -4.768 -3.208 1.00 0.00 N ATOM 113 CA GLY A 9 4.565 -3.918 -2.177 1.00 0.00 C ATOM 114 C GLY A 9 3.097 -4.214 -2.006 1.00 0.00 C ATOM 115 O GLY A 9 2.647 -4.519 -0.900 1.00 0.00 O ATOM 0 H GLY A 9 5.190 -4.325 -4.123 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.092 -4.084 -1.237 1.00 0.00 H new ATOM 0 HA3 GLY A 9 4.707 -2.870 -2.442 1.00 0.00 H new ATOM 119 N ARG A 10 2.344 -4.144 -3.120 1.00 0.00 N ATOM 120 CA ARG A 10 0.901 -4.439 -3.073 1.00 0.00 C ATOM 121 C ARG A 10 0.685 -5.668 -2.226 1.00 0.00 C ATOM 122 O ARG A 10 -0.153 -5.693 -1.352 1.00 0.00 O ATOM 123 CB ARG A 10 0.290 -4.739 -4.456 1.00 0.00 C ATOM 124 CG ARG A 10 0.234 -3.567 -5.420 1.00 0.00 C ATOM 125 CD ARG A 10 -1.050 -2.723 -5.368 1.00 0.00 C ATOM 126 NE ARG A 10 -2.002 -2.989 -4.295 1.00 0.00 N ATOM 127 CZ ARG A 10 -2.800 -2.060 -3.762 1.00 0.00 C ATOM 128 NH1 ARG A 10 -2.708 -0.800 -4.157 1.00 0.00 N ATOM 129 NH2 ARG A 10 -3.699 -2.389 -2.835 1.00 0.00 N ATOM 0 H ARG A 10 2.700 -3.892 -4.042 1.00 0.00 H new ATOM 0 HA ARG A 10 0.418 -3.549 -2.669 1.00 0.00 H new ATOM 0 HB2 ARG A 10 0.865 -5.540 -4.920 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -0.723 -5.115 -4.311 1.00 0.00 H new ATOM 0 HG2 ARG A 10 1.084 -2.915 -5.220 1.00 0.00 H new ATOM 0 HG3 ARG A 10 0.356 -3.948 -6.434 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -0.758 -1.675 -5.303 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -1.572 -2.850 -6.316 1.00 0.00 H new ATOM 0 HE ARG A 10 -2.062 -3.940 -3.931 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -2.027 -0.537 -4.869 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -3.318 -0.092 -3.749 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -3.782 -3.358 -2.526 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -4.304 -1.672 -2.434 1.00 0.00 H new ATOM 143 N ASN A 11 1.457 -6.702 -2.504 1.00 0.00 N ATOM 144 CA ASN A 11 1.335 -7.942 -1.781 1.00 0.00 C ATOM 145 C ASN A 11 1.365 -7.725 -0.278 1.00 0.00 C ATOM 146 O ASN A 11 0.539 -8.277 0.442 1.00 0.00 O ATOM 147 CB ASN A 11 2.449 -8.889 -2.205 1.00 0.00 C ATOM 148 CG ASN A 11 2.542 -9.027 -3.714 1.00 0.00 C ATOM 149 OD1 ASN A 11 1.546 -8.886 -4.422 1.00 0.00 O ATOM 150 ND2 ASN A 11 3.741 -9.306 -4.213 1.00 0.00 N ATOM 0 H ASN A 11 2.175 -6.702 -3.228 1.00 0.00 H new ATOM 0 HA ASN A 11 0.368 -8.383 -2.023 1.00 0.00 H new ATOM 0 HB2 ASN A 11 3.400 -8.525 -1.816 1.00 0.00 H new ATOM 0 HB3 ASN A 11 2.278 -9.870 -1.762 1.00 0.00 H new ATOM 0 HD21 ASN A 11 3.862 -9.412 -5.220 1.00 0.00 H new ATOM 0 HD22 ASN A 11 4.540 -9.415 -3.589 1.00 0.00 H new ATOM 157 N ILE A 12 2.321 -6.938 0.183 1.00 0.00 N ATOM 158 CA ILE A 12 2.465 -6.678 1.607 1.00 0.00 C ATOM 159 C ILE A 12 1.342 -5.831 2.173 1.00 0.00 C ATOM 160 O ILE A 12 0.749 -6.203 3.185 1.00 0.00 O ATOM 161 CB ILE A 12 3.824 -6.018 1.939 1.00 0.00 C ATOM 162 CG1 ILE A 12 4.933 -7.062 1.878 1.00 0.00 C ATOM 163 CG2 ILE A 12 3.807 -5.364 3.319 1.00 0.00 C ATOM 164 CD1 ILE A 12 5.947 -6.783 0.806 1.00 0.00 C ATOM 0 H ILE A 12 3.009 -6.468 -0.406 1.00 0.00 H new ATOM 0 HA ILE A 12 2.418 -7.658 2.082 1.00 0.00 H new ATOM 0 HB ILE A 12 4.009 -5.239 1.199 1.00 0.00 H new ATOM 0 HG12 ILE A 12 5.437 -7.105 2.844 1.00 0.00 H new ATOM 0 HG13 ILE A 12 4.491 -8.043 1.705 1.00 0.00 H new ATOM 0 HG21 ILE A 12 4.778 -4.910 3.519 1.00 0.00 H new ATOM 0 HG22 ILE A 12 3.035 -4.595 3.348 1.00 0.00 H new ATOM 0 HG23 ILE A 12 3.596 -6.119 4.077 1.00 0.00 H new ATOM 0 HD11 ILE A 12 6.709 -7.562 0.815 1.00 0.00 H new ATOM 0 HD12 ILE A 12 5.454 -6.768 -0.166 1.00 0.00 H new ATOM 0 HD13 ILE A 12 6.415 -5.816 0.990 1.00 0.00 H new ATOM 176 N TYR A 13 1.042 -4.693 1.563 1.00 0.00 N ATOM 177 CA TYR A 13 0.003 -3.864 2.090 1.00 0.00 C ATOM 178 C TYR A 13 -1.362 -4.486 1.860 1.00 0.00 C ATOM 179 O TYR A 13 -2.280 -4.324 2.665 1.00 0.00 O ATOM 180 CB TYR A 13 0.108 -2.502 1.448 1.00 0.00 C ATOM 181 CG TYR A 13 0.051 -1.368 2.435 1.00 0.00 C ATOM 182 CD1 TYR A 13 -1.060 -1.169 3.239 1.00 0.00 C ATOM 183 CD2 TYR A 13 1.114 -0.484 2.550 1.00 0.00 C ATOM 184 CE1 TYR A 13 -1.110 -0.119 4.128 1.00 0.00 C ATOM 185 CE2 TYR A 13 1.069 0.570 3.431 1.00 0.00 C ATOM 186 CZ TYR A 13 -0.043 0.751 4.217 1.00 0.00 C ATOM 187 OH TYR A 13 -0.094 1.817 5.081 1.00 0.00 O ATOM 0 H TYR A 13 1.500 -4.341 0.722 1.00 0.00 H new ATOM 0 HA TYR A 13 0.121 -3.764 3.169 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.043 -2.442 0.892 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.700 -2.386 0.726 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.898 -1.847 3.167 1.00 0.00 H new ATOM 0 HD2 TYR A 13 1.992 -0.626 1.937 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.980 0.023 4.752 1.00 0.00 H new ATOM 0 HE2 TYR A 13 1.903 1.252 3.505 1.00 0.00 H new ATOM 0 HH TYR A 13 0.295 1.559 5.943 1.00 0.00 H new ATOM 197 N ASN A 14 -1.488 -5.190 0.745 1.00 0.00 N ATOM 198 CA ASN A 14 -2.728 -5.827 0.376 1.00 0.00 C ATOM 199 C ASN A 14 -3.028 -7.014 1.275 1.00 0.00 C ATOM 200 O ASN A 14 -4.141 -7.143 1.785 1.00 0.00 O ATOM 201 CB ASN A 14 -2.664 -6.266 -1.077 1.00 0.00 C ATOM 202 CG ASN A 14 -2.449 -5.117 -2.062 1.00 0.00 C ATOM 203 OD1 ASN A 14 -2.748 -5.260 -3.247 1.00 0.00 O ATOM 204 ND2 ASN A 14 -1.927 -3.961 -1.595 1.00 0.00 N ATOM 0 H ASN A 14 -0.731 -5.331 0.076 1.00 0.00 H new ATOM 0 HA ASN A 14 -3.536 -5.106 0.501 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -1.855 -6.987 -1.193 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -3.590 -6.782 -1.332 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -1.771 -3.178 -2.230 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.689 -3.871 -0.607 1.00 0.00 H new ATOM 211 N THR A 15 -2.037 -7.884 1.483 1.00 0.00 N ATOM 212 CA THR A 15 -2.259 -9.037 2.343 1.00 0.00 C ATOM 213 C THR A 15 -2.409 -8.562 3.767 1.00 0.00 C ATOM 214 O THR A 15 -3.330 -8.967 4.473 1.00 0.00 O ATOM 215 CB THR A 15 -1.142 -10.075 2.240 1.00 0.00 C ATOM 216 OG1 THR A 15 -1.444 -11.194 3.055 1.00 0.00 O ATOM 217 CG2 THR A 15 0.220 -9.567 2.660 1.00 0.00 C ATOM 0 H THR A 15 -1.103 -7.813 1.080 1.00 0.00 H new ATOM 0 HA THR A 15 -3.170 -9.534 2.011 1.00 0.00 H new ATOM 0 HB THR A 15 -1.092 -10.334 1.182 1.00 0.00 H new ATOM 0 HG1 THR A 15 -0.724 -11.855 2.982 1.00 0.00 H new ATOM 0 HG21 THR A 15 0.954 -10.366 2.556 1.00 0.00 H new ATOM 0 HG22 THR A 15 0.506 -8.727 2.027 1.00 0.00 H new ATOM 0 HG23 THR A 15 0.182 -9.242 3.700 1.00 0.00 H new ATOM 225 N CYS A 16 -1.519 -7.660 4.172 1.00 0.00 N ATOM 226 CA CYS A 16 -1.575 -7.083 5.503 1.00 0.00 C ATOM 227 C CYS A 16 -3.007 -6.644 5.794 1.00 0.00 C ATOM 228 O CYS A 16 -3.633 -7.104 6.748 1.00 0.00 O ATOM 229 CB CYS A 16 -0.616 -5.892 5.574 1.00 0.00 C ATOM 230 SG CYS A 16 -1.005 -4.664 6.860 1.00 0.00 S ATOM 0 H CYS A 16 -0.752 -7.316 3.594 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.274 -7.818 6.250 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.393 -6.267 5.745 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.610 -5.392 4.606 1.00 0.00 H new ATOM 235 N ARG A 17 -3.522 -5.775 4.932 1.00 0.00 N ATOM 236 CA ARG A 17 -4.885 -5.284 5.057 1.00 0.00 C ATOM 237 C ARG A 17 -5.873 -6.443 4.979 1.00 0.00 C ATOM 238 O ARG A 17 -6.813 -6.528 5.772 1.00 0.00 O ATOM 239 CB ARG A 17 -5.169 -4.263 3.956 1.00 0.00 C ATOM 240 CG ARG A 17 -5.020 -2.824 4.414 1.00 0.00 C ATOM 241 CD ARG A 17 -6.272 -2.335 5.122 1.00 0.00 C ATOM 242 NE ARG A 17 -7.436 -2.319 4.238 1.00 0.00 N ATOM 243 CZ ARG A 17 -7.848 -1.245 3.567 1.00 0.00 C ATOM 244 NH1 ARG A 17 -7.156 -0.112 3.613 1.00 0.00 N ATOM 245 NH2 ARG A 17 -8.948 -1.311 2.829 1.00 0.00 N ATOM 0 H ARG A 17 -3.011 -5.395 4.135 1.00 0.00 H new ATOM 0 HA ARG A 17 -5.002 -4.799 6.026 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -4.492 -4.443 3.121 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -6.182 -4.415 3.583 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.165 -2.741 5.085 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -4.814 -2.186 3.554 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -6.477 -2.977 5.978 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -6.099 -1.331 5.510 1.00 0.00 H new ATOM 0 HE ARG A 17 -7.965 -3.184 4.128 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -6.300 -0.059 4.166 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -7.480 0.705 3.095 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -9.476 -2.182 2.777 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -9.266 -0.490 2.314 1.00 0.00 H new ATOM 259 N LEU A 18 -5.646 -7.347 4.027 1.00 0.00 N ATOM 260 CA LEU A 18 -6.511 -8.508 3.862 1.00 0.00 C ATOM 261 C LEU A 18 -6.407 -9.436 5.073 1.00 0.00 C ATOM 262 O LEU A 18 -7.232 -10.331 5.251 1.00 0.00 O ATOM 263 CB LEU A 18 -6.149 -9.267 2.584 1.00 0.00 C ATOM 264 CG LEU A 18 -7.017 -8.943 1.368 1.00 0.00 C ATOM 265 CD1 LEU A 18 -6.586 -9.771 0.167 1.00 0.00 C ATOM 266 CD2 LEU A 18 -8.487 -9.185 1.682 1.00 0.00 C ATOM 0 H LEU A 18 -4.874 -7.296 3.363 1.00 0.00 H new ATOM 0 HA LEU A 18 -7.540 -8.157 3.782 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -5.109 -9.054 2.336 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -6.216 -10.336 2.784 1.00 0.00 H new ATOM 0 HG LEU A 18 -6.885 -7.889 1.124 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -7.216 -9.526 -0.688 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -5.546 -9.550 -0.073 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -6.687 -10.831 0.401 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -9.090 -8.949 0.805 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -8.634 -10.231 1.953 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -8.791 -8.549 2.513 1.00 0.00 H new ATOM 278 N GLY A 19 -5.390 -9.216 5.906 1.00 0.00 N ATOM 279 CA GLY A 19 -5.207 -10.036 7.083 1.00 0.00 C ATOM 280 C GLY A 19 -5.625 -9.318 8.351 1.00 0.00 C ATOM 281 O GLY A 19 -5.342 -9.784 9.455 1.00 0.00 O ATOM 0 H GLY A 19 -4.692 -8.483 5.782 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.787 -10.953 6.979 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.160 -10.328 7.161 1.00 0.00 H new ATOM 285 N GLY A 20 -6.298 -8.179 8.195 1.00 0.00 N ATOM 286 CA GLY A 20 -6.736 -7.420 9.346 1.00 0.00 C ATOM 287 C GLY A 20 -5.608 -6.631 9.974 1.00 0.00 C ATOM 288 O GLY A 20 -5.394 -6.689 11.185 1.00 0.00 O ATOM 0 H GLY A 20 -6.545 -7.773 7.293 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -7.532 -6.738 9.048 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -7.159 -8.099 10.087 1.00 0.00 H new ATOM 292 N GLY A 21 -4.887 -5.888 9.145 1.00 0.00 N ATOM 293 CA GLY A 21 -3.785 -5.089 9.628 1.00 0.00 C ATOM 294 C GLY A 21 -3.869 -3.659 9.154 1.00 0.00 C ATOM 295 O GLY A 21 -3.828 -3.389 7.953 1.00 0.00 O ATOM 0 H GLY A 21 -5.050 -5.826 8.140 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.774 -5.109 10.718 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -2.845 -5.527 9.291 1.00 0.00 H new ATOM 299 N SER A 22 -3.990 -2.743 10.103 1.00 0.00 N ATOM 300 CA SER A 22 -4.083 -1.321 9.794 1.00 0.00 C ATOM 301 C SER A 22 -3.033 -0.922 8.765 1.00 0.00 C ATOM 302 O SER A 22 -2.075 -1.657 8.522 1.00 0.00 O ATOM 303 CB SER A 22 -3.928 -0.484 11.066 1.00 0.00 C ATOM 304 OG SER A 22 -4.428 -1.177 12.199 1.00 0.00 O ATOM 0 H SER A 22 -4.026 -2.959 11.099 1.00 0.00 H new ATOM 0 HA SER A 22 -5.069 -1.129 9.370 1.00 0.00 H new ATOM 0 HB2 SER A 22 -2.876 -0.242 11.219 1.00 0.00 H new ATOM 0 HB3 SER A 22 -4.459 0.461 10.950 1.00 0.00 H new ATOM 0 HG SER A 22 -4.315 -0.621 12.998 1.00 0.00 H new ATOM 310 N ARG A 23 -3.229 0.232 8.151 1.00 0.00 N ATOM 311 CA ARG A 23 -2.321 0.723 7.133 1.00 0.00 C ATOM 312 C ARG A 23 -0.917 0.923 7.687 1.00 0.00 C ATOM 313 O ARG A 23 0.073 0.757 6.979 1.00 0.00 O ATOM 314 CB ARG A 23 -2.863 2.032 6.562 1.00 0.00 C ATOM 315 CG ARG A 23 -3.654 1.866 5.273 1.00 0.00 C ATOM 316 CD ARG A 23 -4.317 3.172 4.846 1.00 0.00 C ATOM 317 NE ARG A 23 -4.647 4.025 5.987 1.00 0.00 N ATOM 318 CZ ARG A 23 -5.682 3.825 6.802 1.00 0.00 C ATOM 319 NH1 ARG A 23 -6.553 2.849 6.567 1.00 0.00 N ATOM 320 NH2 ARG A 23 -5.854 4.618 7.849 1.00 0.00 N ATOM 0 H ARG A 23 -4.017 0.850 8.343 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.253 -0.021 6.340 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.501 2.505 7.309 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -2.029 2.709 6.379 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -2.991 1.519 4.481 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -4.416 1.099 5.410 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -3.651 3.712 4.172 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -5.226 2.950 4.286 1.00 0.00 H new ATOM 0 HE ARG A 23 -4.044 4.827 6.171 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -6.433 2.243 5.755 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -7.341 2.706 7.198 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -5.196 5.377 8.028 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -6.644 4.470 8.477 1.00 0.00 H new ATOM 334 N GLU A 24 -0.839 1.281 8.951 1.00 0.00 N ATOM 335 CA GLU A 24 0.445 1.512 9.597 1.00 0.00 C ATOM 336 C GLU A 24 1.225 0.215 9.749 1.00 0.00 C ATOM 337 O GLU A 24 2.454 0.198 9.639 1.00 0.00 O ATOM 338 CB GLU A 24 0.234 2.160 10.966 1.00 0.00 C ATOM 339 CG GLU A 24 -0.991 1.626 11.692 1.00 0.00 C ATOM 340 CD GLU A 24 -0.890 1.741 13.202 1.00 0.00 C ATOM 341 OE1 GLU A 24 -0.262 0.858 13.823 1.00 0.00 O ATOM 342 OE2 GLU A 24 -1.447 2.708 13.761 1.00 0.00 O ATOM 0 H GLU A 24 -1.648 1.420 9.556 1.00 0.00 H new ATOM 0 HA GLU A 24 1.026 2.185 8.966 1.00 0.00 H new ATOM 0 HB2 GLU A 24 1.117 1.991 11.582 1.00 0.00 H new ATOM 0 HB3 GLU A 24 0.134 3.238 10.840 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -1.872 2.169 11.351 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -1.137 0.580 11.423 1.00 0.00 H new ATOM 349 N ARG A 25 0.509 -0.871 9.998 1.00 0.00 N ATOM 350 CA ARG A 25 1.144 -2.170 10.162 1.00 0.00 C ATOM 351 C ARG A 25 1.920 -2.552 8.904 1.00 0.00 C ATOM 352 O ARG A 25 3.089 -2.931 8.980 1.00 0.00 O ATOM 353 CB ARG A 25 0.097 -3.240 10.499 1.00 0.00 C ATOM 354 CG ARG A 25 0.697 -4.573 10.927 1.00 0.00 C ATOM 355 CD ARG A 25 0.092 -5.073 12.232 1.00 0.00 C ATOM 356 NE ARG A 25 -0.271 -6.489 12.166 1.00 0.00 N ATOM 357 CZ ARG A 25 0.614 -7.483 12.150 1.00 0.00 C ATOM 358 NH1 ARG A 25 1.916 -7.221 12.154 1.00 0.00 N ATOM 359 NH2 ARG A 25 0.199 -8.744 12.124 1.00 0.00 N ATOM 0 H ARG A 25 -0.507 -0.879 10.091 1.00 0.00 H new ATOM 0 HA ARG A 25 1.849 -2.107 10.991 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -0.545 -2.868 11.297 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -0.538 -3.401 9.628 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.534 -5.313 10.144 1.00 0.00 H new ATOM 0 HG3 ARG A 25 1.775 -4.465 11.044 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.804 -4.920 13.043 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -0.793 -4.483 12.469 1.00 0.00 H new ATOM 0 HE ARG A 25 -1.262 -6.729 12.130 1.00 0.00 H new ATOM 0 HH11 ARG A 25 2.242 -6.255 12.169 1.00 0.00 H new ATOM 0 HH12 ARG A 25 2.590 -7.986 12.142 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -0.799 -8.952 12.116 1.00 0.00 H new ATOM 0 HH22 ARG A 25 0.879 -9.504 12.112 1.00 0.00 H new ATOM 373 N CYS A 26 1.269 -2.438 7.747 1.00 0.00 N ATOM 374 CA CYS A 26 1.912 -2.762 6.472 1.00 0.00 C ATOM 375 C CYS A 26 2.960 -1.717 6.111 1.00 0.00 C ATOM 376 O CYS A 26 4.024 -2.052 5.591 1.00 0.00 O ATOM 377 CB CYS A 26 0.893 -2.888 5.324 1.00 0.00 C ATOM 378 SG CYS A 26 -0.855 -2.916 5.847 1.00 0.00 S ATOM 0 H CYS A 26 0.302 -2.125 7.665 1.00 0.00 H new ATOM 0 HA CYS A 26 2.396 -3.730 6.603 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.038 -2.055 4.636 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.105 -3.801 4.768 1.00 0.00 H new ATOM 383 N ALA A 27 2.657 -0.445 6.378 1.00 0.00 N ATOM 384 CA ALA A 27 3.592 0.626 6.060 1.00 0.00 C ATOM 385 C ALA A 27 4.935 0.377 6.735 1.00 0.00 C ATOM 386 O ALA A 27 5.989 0.581 6.133 1.00 0.00 O ATOM 387 CB ALA A 27 3.017 1.986 6.442 1.00 0.00 C ATOM 0 H ALA A 27 1.784 -0.138 6.807 1.00 0.00 H new ATOM 0 HA ALA A 27 3.754 0.634 4.982 1.00 0.00 H new ATOM 0 HB1 ALA A 27 3.735 2.767 6.194 1.00 0.00 H new ATOM 0 HB2 ALA A 27 2.091 2.157 5.893 1.00 0.00 H new ATOM 0 HB3 ALA A 27 2.813 2.007 7.513 1.00 0.00 H new ATOM 393 N SER A 28 4.895 -0.088 7.980 1.00 0.00 N ATOM 394 CA SER A 28 6.116 -0.388 8.712 1.00 0.00 C ATOM 395 C SER A 28 6.805 -1.621 8.124 1.00 0.00 C ATOM 396 O SER A 28 8.030 -1.741 8.157 1.00 0.00 O ATOM 397 CB SER A 28 5.798 -0.629 10.188 1.00 0.00 C ATOM 398 OG SER A 28 4.656 -1.457 10.331 1.00 0.00 O ATOM 0 H SER A 28 4.034 -0.264 8.499 1.00 0.00 H new ATOM 0 HA SER A 28 6.789 0.465 8.624 1.00 0.00 H new ATOM 0 HB2 SER A 28 6.653 -1.095 10.677 1.00 0.00 H new ATOM 0 HB3 SER A 28 5.626 0.324 10.687 1.00 0.00 H new ATOM 0 HG SER A 28 4.496 -1.942 9.494 1.00 0.00 H new ATOM 404 N LEU A 29 5.994 -2.543 7.607 1.00 0.00 N ATOM 405 CA LEU A 29 6.493 -3.789 7.028 1.00 0.00 C ATOM 406 C LEU A 29 7.225 -3.576 5.701 1.00 0.00 C ATOM 407 O LEU A 29 8.328 -4.088 5.507 1.00 0.00 O ATOM 408 CB LEU A 29 5.332 -4.764 6.814 1.00 0.00 C ATOM 409 CG LEU A 29 5.551 -6.173 7.371 1.00 0.00 C ATOM 410 CD1 LEU A 29 4.222 -6.891 7.535 1.00 0.00 C ATOM 411 CD2 LEU A 29 6.477 -6.968 6.464 1.00 0.00 C ATOM 0 H LEU A 29 4.979 -2.448 7.578 1.00 0.00 H new ATOM 0 HA LEU A 29 7.213 -4.200 7.736 1.00 0.00 H new ATOM 0 HB2 LEU A 29 4.437 -4.344 7.274 1.00 0.00 H new ATOM 0 HB3 LEU A 29 5.135 -4.840 5.745 1.00 0.00 H new ATOM 0 HG LEU A 29 6.021 -6.087 8.351 1.00 0.00 H new ATOM 0 HD11 LEU A 29 4.395 -7.891 7.932 1.00 0.00 H new ATOM 0 HD12 LEU A 29 3.589 -6.332 8.224 1.00 0.00 H new ATOM 0 HD13 LEU A 29 3.727 -6.966 6.567 1.00 0.00 H new ATOM 0 HD21 LEU A 29 6.621 -7.967 6.876 1.00 0.00 H new ATOM 0 HD22 LEU A 29 6.035 -7.046 5.471 1.00 0.00 H new ATOM 0 HD23 LEU A 29 7.440 -6.462 6.394 1.00 0.00 H new ATOM 423 N SER A 30 6.591 -2.861 4.774 1.00 0.00 N ATOM 424 CA SER A 30 7.181 -2.643 3.455 1.00 0.00 C ATOM 425 C SER A 30 7.740 -1.226 3.270 1.00 0.00 C ATOM 426 O SER A 30 8.945 -1.054 3.087 1.00 0.00 O ATOM 427 CB SER A 30 6.147 -2.958 2.363 1.00 0.00 C ATOM 428 OG SER A 30 6.648 -3.919 1.451 1.00 0.00 O ATOM 0 H SER A 30 5.678 -2.427 4.909 1.00 0.00 H new ATOM 0 HA SER A 30 8.030 -3.321 3.370 1.00 0.00 H new ATOM 0 HB2 SER A 30 5.231 -3.330 2.821 1.00 0.00 H new ATOM 0 HB3 SER A 30 5.888 -2.044 1.828 1.00 0.00 H new ATOM 0 HG SER A 30 6.097 -3.919 0.640 1.00 0.00 H new ATOM 434 N GLY A 31 6.870 -0.222 3.287 1.00 0.00 N ATOM 435 CA GLY A 31 7.317 1.150 3.084 1.00 0.00 C ATOM 436 C GLY A 31 6.861 1.682 1.740 1.00 0.00 C ATOM 437 O GLY A 31 7.654 1.816 0.807 1.00 0.00 O ATOM 0 H GLY A 31 5.867 -0.329 3.437 1.00 0.00 H new ATOM 0 HA2 GLY A 31 6.927 1.784 3.880 1.00 0.00 H new ATOM 0 HA3 GLY A 31 8.404 1.194 3.145 1.00 0.00 H new ATOM 441 N CYS A 32 5.566 1.939 1.642 1.00 0.00 N ATOM 442 CA CYS A 32 4.944 2.411 0.416 1.00 0.00 C ATOM 443 C CYS A 32 4.668 3.907 0.442 1.00 0.00 C ATOM 444 O CYS A 32 5.273 4.651 1.211 1.00 0.00 O ATOM 445 CB CYS A 32 3.666 1.612 0.227 1.00 0.00 C ATOM 446 SG CYS A 32 4.006 -0.144 -0.034 1.00 0.00 S ATOM 0 H CYS A 32 4.913 1.825 2.417 1.00 0.00 H new ATOM 0 HA CYS A 32 5.622 2.260 -0.424 1.00 0.00 H new ATOM 0 HB2 CYS A 32 3.029 1.733 1.103 1.00 0.00 H new ATOM 0 HB3 CYS A 32 3.113 2.006 -0.626 1.00 0.00 H new ATOM 451 N LYS A 33 3.771 4.342 -0.431 1.00 0.00 N ATOM 452 CA LYS A 33 3.426 5.748 -0.539 1.00 0.00 C ATOM 453 C LYS A 33 1.927 5.957 -0.357 1.00 0.00 C ATOM 454 O LYS A 33 1.133 5.627 -1.237 1.00 0.00 O ATOM 455 CB LYS A 33 3.872 6.279 -1.904 1.00 0.00 C ATOM 456 CG LYS A 33 3.947 7.797 -2.001 1.00 0.00 C ATOM 457 CD LYS A 33 4.648 8.412 -0.800 1.00 0.00 C ATOM 458 CE LYS A 33 3.688 8.614 0.361 1.00 0.00 C ATOM 459 NZ LYS A 33 3.612 10.039 0.781 1.00 0.00 N ATOM 0 H LYS A 33 3.267 3.735 -1.078 1.00 0.00 H new ATOM 0 HA LYS A 33 3.940 6.296 0.250 1.00 0.00 H new ATOM 0 HB2 LYS A 33 4.853 5.864 -2.138 1.00 0.00 H new ATOM 0 HB3 LYS A 33 3.182 5.913 -2.664 1.00 0.00 H new ATOM 0 HG2 LYS A 33 4.477 8.076 -2.912 1.00 0.00 H new ATOM 0 HG3 LYS A 33 2.939 8.205 -2.081 1.00 0.00 H new ATOM 0 HD2 LYS A 33 5.469 7.767 -0.487 1.00 0.00 H new ATOM 0 HD3 LYS A 33 5.085 9.370 -1.083 1.00 0.00 H new ATOM 0 HE2 LYS A 33 2.695 8.267 0.075 1.00 0.00 H new ATOM 0 HE3 LYS A 33 4.008 8.004 1.206 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 2.947 10.132 1.575 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 4.554 10.364 1.079 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 3.282 10.619 -0.017 1.00 0.00 H new ATOM 473 N ILE A 34 1.546 6.494 0.794 1.00 0.00 N ATOM 474 CA ILE A 34 0.141 6.739 1.096 1.00 0.00 C ATOM 475 C ILE A 34 -0.440 7.876 0.242 1.00 0.00 C ATOM 476 O ILE A 34 0.134 8.962 0.159 1.00 0.00 O ATOM 477 CB ILE A 34 -0.046 7.065 2.597 1.00 0.00 C ATOM 478 CG1 ILE A 34 -1.412 6.581 3.091 1.00 0.00 C ATOM 479 CG2 ILE A 34 0.113 8.557 2.851 1.00 0.00 C ATOM 480 CD1 ILE A 34 -1.323 5.480 4.127 1.00 0.00 C ATOM 0 H ILE A 34 2.191 6.769 1.535 1.00 0.00 H new ATOM 0 HA ILE A 34 -0.402 5.825 0.854 1.00 0.00 H new ATOM 0 HB ILE A 34 0.728 6.538 3.155 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -1.956 7.425 3.515 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.991 6.223 2.240 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -0.023 8.762 3.913 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.110 8.874 2.545 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.634 9.105 2.277 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -2.327 5.186 4.432 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.807 4.620 3.701 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.771 5.841 4.995 1.00 0.00 H new ATOM 492 N ILE A 35 -1.586 7.607 -0.381 1.00 0.00 N ATOM 493 CA ILE A 35 -2.268 8.592 -1.233 1.00 0.00 C ATOM 494 C ILE A 35 -2.575 9.886 -0.485 1.00 0.00 C ATOM 495 O ILE A 35 -2.537 9.938 0.744 1.00 0.00 O ATOM 496 CB ILE A 35 -3.610 8.054 -1.775 1.00 0.00 C ATOM 497 CG1 ILE A 35 -3.474 6.614 -2.240 1.00 0.00 C ATOM 498 CG2 ILE A 35 -4.104 8.917 -2.921 1.00 0.00 C ATOM 499 CD1 ILE A 35 -2.436 6.444 -3.316 1.00 0.00 C ATOM 0 H ILE A 35 -2.068 6.711 -0.314 1.00 0.00 H new ATOM 0 HA ILE A 35 -1.576 8.786 -2.053 1.00 0.00 H new ATOM 0 HB ILE A 35 -4.335 8.089 -0.962 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -3.214 5.985 -1.388 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -4.437 6.265 -2.612 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -5.051 8.523 -3.291 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -4.248 9.939 -2.571 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -3.369 8.909 -3.726 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -2.383 5.395 -3.608 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -2.707 7.049 -4.181 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -1.465 6.765 -2.939 1.00 0.00 H new ATOM 511 N SER A 36 -2.914 10.920 -1.251 1.00 0.00 N ATOM 512 CA SER A 36 -3.270 12.222 -0.699 1.00 0.00 C ATOM 513 C SER A 36 -4.398 12.838 -1.523 1.00 0.00 C ATOM 514 O SER A 36 -4.387 14.029 -1.836 1.00 0.00 O ATOM 515 CB SER A 36 -2.050 13.148 -0.684 1.00 0.00 C ATOM 516 OG SER A 36 -2.245 14.244 0.193 1.00 0.00 O ATOM 0 H SER A 36 -2.949 10.878 -2.270 1.00 0.00 H new ATOM 0 HA SER A 36 -3.611 12.092 0.328 1.00 0.00 H new ATOM 0 HB2 SER A 36 -1.168 12.586 -0.376 1.00 0.00 H new ATOM 0 HB3 SER A 36 -1.858 13.516 -1.692 1.00 0.00 H new ATOM 0 HG SER A 36 -3.065 14.720 -0.055 1.00 0.00 H new ATOM 522 N ALA A 37 -5.365 11.994 -1.876 1.00 0.00 N ATOM 523 CA ALA A 37 -6.519 12.399 -2.673 1.00 0.00 C ATOM 524 C ALA A 37 -7.328 11.174 -3.072 1.00 0.00 C ATOM 525 O ALA A 37 -8.510 11.063 -2.749 1.00 0.00 O ATOM 526 CB ALA A 37 -6.078 13.165 -3.914 1.00 0.00 C ATOM 0 H ALA A 37 -5.370 11.008 -1.616 1.00 0.00 H new ATOM 0 HA ALA A 37 -7.142 13.059 -2.069 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -6.955 13.456 -4.492 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -5.528 14.057 -3.615 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -5.435 12.530 -4.524 1.00 0.00 H new ATOM 532 N SER A 38 -6.675 10.249 -3.770 1.00 0.00 N ATOM 533 CA SER A 38 -7.323 9.016 -4.209 1.00 0.00 C ATOM 534 C SER A 38 -6.441 8.234 -5.180 1.00 0.00 C ATOM 535 O SER A 38 -6.082 7.084 -4.918 1.00 0.00 O ATOM 536 CB SER A 38 -8.670 9.320 -4.869 1.00 0.00 C ATOM 537 OG SER A 38 -9.745 8.915 -4.040 1.00 0.00 O ATOM 0 H SER A 38 -5.696 10.330 -4.044 1.00 0.00 H new ATOM 0 HA SER A 38 -7.486 8.402 -3.323 1.00 0.00 H new ATOM 0 HB2 SER A 38 -8.746 10.388 -5.073 1.00 0.00 H new ATOM 0 HB3 SER A 38 -8.733 8.807 -5.829 1.00 0.00 H new ATOM 0 HG SER A 38 -9.844 9.550 -3.300 1.00 0.00 H new ATOM 543 N THR A 39 -6.099 8.861 -6.299 1.00 0.00 N ATOM 544 CA THR A 39 -5.262 8.219 -7.310 1.00 0.00 C ATOM 545 C THR A 39 -3.812 8.121 -6.837 1.00 0.00 C ATOM 546 O THR A 39 -3.347 8.961 -6.066 1.00 0.00 O ATOM 547 CB THR A 39 -5.334 8.997 -8.626 1.00 0.00 C ATOM 548 OG1 THR A 39 -6.676 9.118 -9.069 1.00 0.00 O ATOM 549 CG2 THR A 39 -4.539 8.357 -9.743 1.00 0.00 C ATOM 0 H THR A 39 -6.387 9.812 -6.531 1.00 0.00 H new ATOM 0 HA THR A 39 -5.638 7.209 -7.472 1.00 0.00 H new ATOM 0 HB THR A 39 -4.903 9.974 -8.406 1.00 0.00 H new ATOM 0 HG1 THR A 39 -6.699 9.620 -9.910 1.00 0.00 H new ATOM 0 HG21 THR A 39 -4.633 8.959 -10.647 1.00 0.00 H new ATOM 0 HG22 THR A 39 -3.490 8.297 -9.454 1.00 0.00 H new ATOM 0 HG23 THR A 39 -4.921 7.354 -9.933 1.00 0.00 H new ATOM 557 N CYS A 40 -3.101 7.088 -7.292 1.00 0.00 N ATOM 558 CA CYS A 40 -1.709 6.887 -6.905 1.00 0.00 C ATOM 559 C CYS A 40 -0.862 8.131 -7.160 1.00 0.00 C ATOM 560 O CYS A 40 -1.191 8.957 -8.012 1.00 0.00 O ATOM 561 CB CYS A 40 -1.118 5.702 -7.664 1.00 0.00 C ATOM 562 SG CYS A 40 -1.682 4.077 -7.069 1.00 0.00 S ATOM 0 H CYS A 40 -3.468 6.380 -7.928 1.00 0.00 H new ATOM 0 HA CYS A 40 -1.695 6.684 -5.834 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.372 5.798 -8.720 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -0.031 5.745 -7.593 1.00 0.00 H new ATOM 567 N PRO A 41 0.250 8.277 -6.415 1.00 0.00 N ATOM 568 CA PRO A 41 1.155 9.419 -6.560 1.00 0.00 C ATOM 569 C PRO A 41 1.930 9.380 -7.879 1.00 0.00 C ATOM 570 O PRO A 41 1.547 10.034 -8.847 1.00 0.00 O ATOM 571 CB PRO A 41 2.101 9.287 -5.360 1.00 0.00 C ATOM 572 CG PRO A 41 2.062 7.847 -4.982 1.00 0.00 C ATOM 573 CD PRO A 41 0.704 7.331 -5.377 1.00 0.00 C ATOM 0 HA PRO A 41 0.618 10.367 -6.581 1.00 0.00 H new ATOM 0 HB2 PRO A 41 3.113 9.597 -5.621 1.00 0.00 H new ATOM 0 HB3 PRO A 41 1.777 9.919 -4.533 1.00 0.00 H new ATOM 0 HG2 PRO A 41 2.850 7.292 -5.491 1.00 0.00 H new ATOM 0 HG3 PRO A 41 2.226 7.724 -3.912 1.00 0.00 H new ATOM 0 HD2 PRO A 41 0.761 6.313 -5.762 1.00 0.00 H new ATOM 0 HD3 PRO A 41 0.021 7.313 -4.527 1.00 0.00 H new ATOM 581 N SER A 42 3.018 8.615 -7.922 1.00 0.00 N ATOM 582 CA SER A 42 3.825 8.510 -9.133 1.00 0.00 C ATOM 583 C SER A 42 3.046 7.812 -10.249 1.00 0.00 C ATOM 584 O SER A 42 2.826 8.383 -11.318 1.00 0.00 O ATOM 585 CB SER A 42 5.121 7.743 -8.848 1.00 0.00 C ATOM 586 OG SER A 42 4.898 6.344 -8.856 1.00 0.00 O ATOM 0 H SER A 42 3.359 8.062 -7.136 1.00 0.00 H new ATOM 0 HA SER A 42 4.073 9.520 -9.460 1.00 0.00 H new ATOM 0 HB2 SER A 42 5.871 7.999 -9.596 1.00 0.00 H new ATOM 0 HB3 SER A 42 5.521 8.045 -7.880 1.00 0.00 H new ATOM 0 HG SER A 42 4.704 6.038 -7.945 1.00 0.00 H new ATOM 592 N ASP A 43 2.634 6.577 -9.975 1.00 0.00 N ATOM 593 CA ASP A 43 1.869 5.771 -10.934 1.00 0.00 C ATOM 594 C ASP A 43 1.680 4.333 -10.437 1.00 0.00 C ATOM 595 O ASP A 43 0.791 3.625 -10.908 1.00 0.00 O ATOM 596 CB ASP A 43 2.554 5.747 -12.307 1.00 0.00 C ATOM 597 CG ASP A 43 4.006 5.318 -12.227 1.00 0.00 C ATOM 598 OD1 ASP A 43 4.522 5.178 -11.100 1.00 0.00 O ATOM 599 OD2 ASP A 43 4.626 5.119 -13.294 1.00 0.00 O ATOM 0 H ASP A 43 2.817 6.105 -9.089 1.00 0.00 H new ATOM 0 HA ASP A 43 0.890 6.240 -11.030 1.00 0.00 H new ATOM 0 HB2 ASP A 43 2.014 5.067 -12.966 1.00 0.00 H new ATOM 0 HB3 ASP A 43 2.496 6.739 -12.755 1.00 0.00 H new ATOM 604 N TYR A 44 2.526 3.898 -9.501 1.00 0.00 N ATOM 605 CA TYR A 44 2.450 2.543 -8.966 1.00 0.00 C ATOM 606 C TYR A 44 1.208 2.336 -8.081 1.00 0.00 C ATOM 607 O TYR A 44 0.883 3.200 -7.282 1.00 0.00 O ATOM 608 CB TYR A 44 3.709 2.232 -8.147 1.00 0.00 C ATOM 609 CG TYR A 44 4.108 3.316 -7.153 1.00 0.00 C ATOM 610 CD1 TYR A 44 3.357 3.565 -6.011 1.00 0.00 C ATOM 611 CD2 TYR A 44 5.236 4.096 -7.374 1.00 0.00 C ATOM 612 CE1 TYR A 44 3.724 4.559 -5.122 1.00 0.00 C ATOM 613 CE2 TYR A 44 5.607 5.088 -6.489 1.00 0.00 C ATOM 614 CZ TYR A 44 4.848 5.315 -5.366 1.00 0.00 C ATOM 615 OH TYR A 44 5.213 6.300 -4.481 1.00 0.00 O ATOM 0 H TYR A 44 3.271 4.467 -9.100 1.00 0.00 H new ATOM 0 HA TYR A 44 2.374 1.865 -9.816 1.00 0.00 H new ATOM 0 HB2 TYR A 44 3.551 1.300 -7.603 1.00 0.00 H new ATOM 0 HB3 TYR A 44 4.539 2.064 -8.833 1.00 0.00 H new ATOM 0 HD1 TYR A 44 2.474 2.974 -5.815 1.00 0.00 H new ATOM 0 HD2 TYR A 44 5.835 3.923 -8.256 1.00 0.00 H new ATOM 0 HE1 TYR A 44 3.130 4.741 -4.239 1.00 0.00 H new ATOM 0 HE2 TYR A 44 6.489 5.682 -6.678 1.00 0.00 H new ATOM 0 HH TYR A 44 6.029 6.739 -4.799 1.00 0.00 H new ATOM 625 N PRO A 45 0.515 1.173 -8.213 1.00 0.00 N ATOM 626 CA PRO A 45 -0.685 0.839 -7.411 1.00 0.00 C ATOM 627 C PRO A 45 -0.361 0.671 -5.926 1.00 0.00 C ATOM 628 O PRO A 45 -0.916 1.366 -5.077 1.00 0.00 O ATOM 629 CB PRO A 45 -1.153 -0.491 -8.006 1.00 0.00 C ATOM 630 CG PRO A 45 0.062 -1.071 -8.642 1.00 0.00 C ATOM 631 CD PRO A 45 0.858 0.099 -9.151 1.00 0.00 C ATOM 0 HA PRO A 45 -1.435 1.629 -7.454 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -1.550 -1.152 -7.235 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -1.948 -0.340 -8.736 1.00 0.00 H new ATOM 0 HG2 PRO A 45 0.639 -1.653 -7.924 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -0.207 -1.745 -9.456 1.00 0.00 H new ATOM 0 HD2 PRO A 45 1.928 -0.111 -9.149 1.00 0.00 H new ATOM 0 HD3 PRO A 45 0.586 0.356 -10.175 1.00 0.00 H new ATOM 639 N LYS A 46 0.553 -0.259 -5.648 1.00 0.00 N ATOM 640 CA LYS A 46 1.039 -0.566 -4.297 1.00 0.00 C ATOM 641 C LYS A 46 2.216 -1.513 -4.389 1.00 0.00 C ATOM 642 O LYS A 46 2.768 -1.660 -5.499 1.00 0.00 O ATOM 643 CB LYS A 46 -0.014 -1.154 -3.386 1.00 0.00 C ATOM 644 CG LYS A 46 0.275 -0.951 -1.921 1.00 0.00 C ATOM 645 CD LYS A 46 -0.907 -0.332 -1.221 1.00 0.00 C ATOM 646 CE LYS A 46 -0.470 0.418 0.007 1.00 0.00 C ATOM 647 NZ LYS A 46 -1.559 0.482 1.016 1.00 0.00 N ATOM 648 OXT LYS A 46 2.575 -2.104 -3.357 1.00 0.00 O ATOM 0 H LYS A 46 0.987 -0.834 -6.370 1.00 0.00 H new ATOM 0 HA LYS A 46 1.334 0.384 -3.851 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -0.979 -0.706 -3.623 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.101 -2.222 -3.586 1.00 0.00 H new ATOM 0 HG2 LYS A 46 0.517 -1.908 -1.458 1.00 0.00 H new ATOM 0 HG3 LYS A 46 1.149 -0.310 -1.804 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -1.424 0.345 -1.901 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -1.619 -1.110 -0.943 1.00 0.00 H new ATOM 0 HE2 LYS A 46 0.403 -0.069 0.441 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -0.167 1.428 -0.269 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -1.364 1.250 1.689 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -2.465 0.662 0.538 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -1.612 -0.422 1.528 1.00 0.00 H new TER 662 LYS A 46