USER MOD reduce.3.24.130724 H: found=0, std=0, add=447, rem=0, adj=24 USER MOD reduce.3.24.130724 removed 446 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 CYS SG : rot 180:sc= -2.41! USER MOD Set 1.2: A 15 CYS SG : rot 52:sc= 1.91 USER MOD Set 1.3: A 17 LYS NZ :NH3+ -124:sc= 0.218 (180deg=0) USER MOD Set 1.4: A 36 CYS SG : rot -129:sc= 0.688 USER MOD Set 1.5: A 39 CYS SG : rot 82:sc= -0.731! USER MOD Set 2.1: A 13 MET CE :methyl 158:sc= -4.41! (180deg=-0.386) USER MOD Set 2.2: A 28 CYS SG : rot 141:sc=-0.00302 USER MOD Set 2.3: A 30 GLN : amide:sc= 0 K(o=-19,f=-20) USER MOD Set 2.4: A 31 CYS SG : rot -69:sc= -4.51! USER MOD Set 2.5: A 33 ASN : amide:sc= -9.25! C(o=-19!,f=-20!) USER MOD Set 2.6: A 56 CYS SG : rot 180:sc= -0.255 USER MOD Set 2.7: A 59 CYS SG : rot 162:sc= -0.0946 USER MOD Single : A 7 ASN :FLIP amide:sc= -0.858 F(o=-1.4!,f=-0.86) USER MOD Single : A 10 GLN :FLIP amide:sc= -0.0475 F(o=-0.96!,f=-0.047) USER MOD Single : A 11 ASN :FLIP amide:sc= -2.71 F(o=-6.3!,f=-2.7) USER MOD Single : A 20 SER OG : rot 180:sc= 0.283 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HE2:sc= -3.42! C(o=-3.4!,f=-4.4!) USER MOD Single : A 27 HIS : no HE2:sc= -1.03 K(o=-1,f=-4.6!) USER MOD Single : A 40 SER OG : rot 17:sc= 0.353 USER MOD Single : A 42 LYS NZ :NH3+ 168:sc= 0.218 (180deg=0.167) USER MOD Single : A 43 ASN :FLIP amide:sc= -0.956 F(o=-1.8,f=-0.96) USER MOD Single : A 46 THR OG1 : rot 180:sc= -0.0121 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ 154:sc= -0.881 (180deg=-2.19!) USER MOD Single : A 61 ASN : amide:sc= -2.77 K(o=-2.8,f=-4.4) USER MOD Single : A 64 GLN : amide:sc= -0.143 X(o=-0.14,f=-0.029) USER MOD ----------------------------------------------------------------- ATOM 73 N ALA A 4 7.155 -5.009 -3.005 1.00 0.00 N ATOM 74 CA ALA A 4 6.967 -4.241 -4.265 1.00 0.00 C ATOM 75 C ALA A 4 8.111 -3.242 -4.434 1.00 0.00 C ATOM 76 O ALA A 4 7.972 -2.071 -4.140 1.00 0.00 O ATOM 77 CB ALA A 4 5.638 -3.513 -4.087 1.00 0.00 C ATOM 0 HA ALA A 4 6.963 -4.878 -5.149 1.00 0.00 H new ATOM 0 HB1 ALA A 4 5.425 -2.921 -4.977 1.00 0.00 H new ATOM 0 HB2 ALA A 4 4.841 -4.242 -3.937 1.00 0.00 H new ATOM 0 HB3 ALA A 4 5.697 -2.856 -3.220 1.00 0.00 H new ATOM 83 N GLU A 5 9.243 -3.698 -4.900 1.00 0.00 N ATOM 84 CA GLU A 5 10.400 -2.784 -5.079 1.00 0.00 C ATOM 85 C GLU A 5 10.503 -1.834 -3.883 1.00 0.00 C ATOM 86 O GLU A 5 10.991 -0.728 -3.994 1.00 0.00 O ATOM 87 CB GLU A 5 10.094 -2.015 -6.361 1.00 0.00 C ATOM 88 CG GLU A 5 11.373 -1.872 -7.187 1.00 0.00 C ATOM 89 CD GLU A 5 11.837 -3.254 -7.649 1.00 0.00 C ATOM 90 OE1 GLU A 5 11.025 -4.165 -7.632 1.00 0.00 O ATOM 91 OE2 GLU A 5 12.994 -3.379 -8.011 1.00 0.00 O ATOM 0 H GLU A 5 9.413 -4.668 -5.164 1.00 0.00 H new ATOM 0 HA GLU A 5 11.350 -3.314 -5.143 1.00 0.00 H new ATOM 0 HB2 GLU A 5 9.332 -2.538 -6.939 1.00 0.00 H new ATOM 0 HB3 GLU A 5 9.692 -1.031 -6.120 1.00 0.00 H new ATOM 0 HG2 GLU A 5 11.192 -1.230 -8.049 1.00 0.00 H new ATOM 0 HG3 GLU A 5 12.152 -1.395 -6.592 1.00 0.00 H new ATOM 98 N ASP A 6 10.038 -2.264 -2.739 1.00 0.00 N ATOM 99 CA ASP A 6 10.098 -1.395 -1.531 1.00 0.00 C ATOM 100 C ASP A 6 9.620 0.014 -1.880 1.00 0.00 C ATOM 101 O ASP A 6 8.442 0.309 -1.835 1.00 0.00 O ATOM 102 CB ASP A 6 11.573 -1.384 -1.130 1.00 0.00 C ATOM 103 CG ASP A 6 11.872 -2.594 -0.243 1.00 0.00 C ATOM 104 OD1 ASP A 6 11.642 -3.705 -0.694 1.00 0.00 O ATOM 105 OD2 ASP A 6 12.327 -2.390 0.869 1.00 0.00 O ATOM 0 H ASP A 6 9.619 -3.182 -2.591 1.00 0.00 H new ATOM 0 HA ASP A 6 9.461 -1.755 -0.723 1.00 0.00 H new ATOM 0 HB2 ASP A 6 12.202 -1.408 -2.020 1.00 0.00 H new ATOM 0 HB3 ASP A 6 11.809 -0.463 -0.597 1.00 0.00 H new ATOM 110 N ASN A 7 10.522 0.885 -2.237 1.00 0.00 N ATOM 111 CA ASN A 7 10.121 2.271 -2.600 1.00 0.00 C ATOM 112 C ASN A 7 11.247 2.945 -3.390 1.00 0.00 C ATOM 113 O ASN A 7 11.351 4.155 -3.433 1.00 0.00 O ATOM 114 CB ASN A 7 9.882 2.981 -1.264 1.00 0.00 C ATOM 115 CG ASN A 7 11.220 3.389 -0.643 1.00 0.00 C ATOM 116 OD1 ASN A 7 11.774 4.515 -0.999 1.00 0.00 O flip ATOM 117 ND2 ASN A 7 11.768 2.674 0.173 1.00 0.00 N flip ATOM 0 H ASN A 7 11.523 0.695 -2.293 1.00 0.00 H new ATOM 0 HA ASN A 7 9.232 2.300 -3.229 1.00 0.00 H new ATOM 0 HB2 ASN A 7 9.259 3.862 -1.417 1.00 0.00 H new ATOM 0 HB3 ASN A 7 9.342 2.322 -0.584 1.00 0.00 H new ATOM 0 HD21 ASN A 7 11.335 1.793 0.452 1.00 0.00 H new ATOM 0 HD22 ASN A 7 12.661 2.955 0.579 1.00 0.00 H new ATOM 124 N GLU A 8 12.090 2.166 -4.011 1.00 0.00 N ATOM 125 CA GLU A 8 13.212 2.757 -4.798 1.00 0.00 C ATOM 126 C GLU A 8 12.784 2.964 -6.252 1.00 0.00 C ATOM 127 O GLU A 8 13.603 3.154 -7.129 1.00 0.00 O ATOM 128 CB GLU A 8 14.340 1.727 -4.714 1.00 0.00 C ATOM 129 CG GLU A 8 15.610 2.396 -4.186 1.00 0.00 C ATOM 130 CD GLU A 8 16.705 1.342 -4.008 1.00 0.00 C ATOM 131 OE1 GLU A 8 16.615 0.576 -3.063 1.00 0.00 O ATOM 132 OE2 GLU A 8 17.615 1.321 -4.820 1.00 0.00 O ATOM 0 H GLU A 8 12.051 1.147 -4.008 1.00 0.00 H new ATOM 0 HA GLU A 8 13.519 3.730 -4.414 1.00 0.00 H new ATOM 0 HB2 GLU A 8 14.049 0.907 -4.057 1.00 0.00 H new ATOM 0 HB3 GLU A 8 14.526 1.296 -5.698 1.00 0.00 H new ATOM 0 HG2 GLU A 8 15.943 3.168 -4.880 1.00 0.00 H new ATOM 0 HG3 GLU A 8 15.406 2.888 -3.235 1.00 0.00 H new ATOM 139 N VAL A 9 11.507 2.924 -6.514 1.00 0.00 N ATOM 140 CA VAL A 9 11.028 3.114 -7.913 1.00 0.00 C ATOM 141 C VAL A 9 10.642 4.574 -8.148 1.00 0.00 C ATOM 142 O VAL A 9 10.997 5.166 -9.147 1.00 0.00 O ATOM 143 CB VAL A 9 9.812 2.204 -8.045 1.00 0.00 C ATOM 144 CG1 VAL A 9 9.488 2.010 -9.525 1.00 0.00 C ATOM 145 CG2 VAL A 9 10.119 0.847 -7.406 1.00 0.00 C ATOM 0 H VAL A 9 10.775 2.768 -5.821 1.00 0.00 H new ATOM 0 HA VAL A 9 11.795 2.871 -8.648 1.00 0.00 H new ATOM 0 HB VAL A 9 8.958 2.656 -7.540 1.00 0.00 H new ATOM 0 HG11 VAL A 9 8.619 1.360 -9.625 1.00 0.00 H new ATOM 0 HG12 VAL A 9 9.272 2.977 -9.980 1.00 0.00 H new ATOM 0 HG13 VAL A 9 10.341 1.555 -10.028 1.00 0.00 H new ATOM 0 HG21 VAL A 9 9.250 0.196 -7.500 1.00 0.00 H new ATOM 0 HG22 VAL A 9 10.970 0.391 -7.911 1.00 0.00 H new ATOM 0 HG23 VAL A 9 10.355 0.987 -6.351 1.00 0.00 H new ATOM 155 N GLN A 10 9.935 5.165 -7.231 1.00 0.00 N ATOM 156 CA GLN A 10 9.547 6.594 -7.398 1.00 0.00 C ATOM 157 C GLN A 10 8.793 6.794 -8.717 1.00 0.00 C ATOM 158 O GLN A 10 8.672 7.897 -9.211 1.00 0.00 O ATOM 159 CB GLN A 10 10.875 7.359 -7.423 1.00 0.00 C ATOM 160 CG GLN A 10 11.782 6.881 -6.281 1.00 0.00 C ATOM 161 CD GLN A 10 13.217 6.716 -6.796 1.00 0.00 C ATOM 162 OE1 GLN A 10 13.443 5.985 -7.856 1.00 0.00 O flip ATOM 163 NE2 GLN A 10 14.144 7.254 -6.224 1.00 0.00 N flip ATOM 0 H GLN A 10 9.608 4.723 -6.372 1.00 0.00 H new ATOM 0 HA GLN A 10 8.886 6.937 -6.602 1.00 0.00 H new ATOM 0 HB2 GLN A 10 11.373 7.207 -8.381 1.00 0.00 H new ATOM 0 HB3 GLN A 10 10.689 8.429 -7.326 1.00 0.00 H new ATOM 0 HG2 GLN A 10 11.760 7.599 -5.461 1.00 0.00 H new ATOM 0 HG3 GLN A 10 11.416 5.934 -5.885 1.00 0.00 H new ATOM 0 HE21 GLN A 10 13.971 7.825 -5.397 1.00 0.00 H new ATOM 0 HE22 GLN A 10 15.096 7.135 -6.571 1.00 0.00 H new ATOM 172 N ASN A 11 8.288 5.738 -9.296 1.00 0.00 N ATOM 173 CA ASN A 11 7.551 5.874 -10.583 1.00 0.00 C ATOM 174 C ASN A 11 6.641 4.663 -10.807 1.00 0.00 C ATOM 175 O ASN A 11 7.089 3.532 -10.804 1.00 0.00 O ATOM 176 CB ASN A 11 8.641 5.924 -11.655 1.00 0.00 C ATOM 177 CG ASN A 11 8.273 6.963 -12.712 1.00 0.00 C ATOM 178 OD1 ASN A 11 7.026 7.101 -13.065 1.00 0.00 O flip ATOM 179 ND2 ASN A 11 9.130 7.657 -13.224 1.00 0.00 N flip ATOM 0 H ASN A 11 8.355 4.787 -8.932 1.00 0.00 H new ATOM 0 HA ASN A 11 6.913 6.758 -10.601 1.00 0.00 H new ATOM 0 HB2 ASN A 11 9.600 6.176 -11.202 1.00 0.00 H new ATOM 0 HB3 ASN A 11 8.755 4.944 -12.118 1.00 0.00 H new ATOM 0 HD21 ASN A 11 10.106 7.549 -12.948 1.00 0.00 H new ATOM 0 HD22 ASN A 11 8.873 8.347 -13.930 1.00 0.00 H new ATOM 186 N CYS A 12 5.369 4.883 -11.009 1.00 0.00 N ATOM 187 CA CYS A 12 4.446 3.736 -11.241 1.00 0.00 C ATOM 188 C CYS A 12 4.966 2.875 -12.394 1.00 0.00 C ATOM 189 O CYS A 12 5.657 3.350 -13.272 1.00 0.00 O ATOM 190 CB CYS A 12 3.107 4.383 -11.605 1.00 0.00 C ATOM 191 SG CYS A 12 2.013 3.150 -12.355 1.00 0.00 S ATOM 0 H CYS A 12 4.931 5.804 -11.023 1.00 0.00 H new ATOM 0 HA CYS A 12 4.358 3.082 -10.373 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.641 4.802 -10.713 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.268 5.209 -12.298 1.00 0.00 H new ATOM 0 HG CYS A 12 0.878 3.705 -12.659 1.00 0.00 H new ATOM 197 N MET A 13 4.641 1.612 -12.399 1.00 0.00 N ATOM 198 CA MET A 13 5.119 0.727 -13.499 1.00 0.00 C ATOM 199 C MET A 13 4.139 0.777 -14.675 1.00 0.00 C ATOM 200 O MET A 13 4.527 0.699 -15.823 1.00 0.00 O ATOM 201 CB MET A 13 5.166 -0.675 -12.891 1.00 0.00 C ATOM 202 CG MET A 13 6.509 -0.877 -12.187 1.00 0.00 C ATOM 203 SD MET A 13 7.345 -2.321 -12.886 1.00 0.00 S ATOM 204 CE MET A 13 6.380 -3.580 -12.017 1.00 0.00 C ATOM 0 H MET A 13 4.066 1.155 -11.691 1.00 0.00 H new ATOM 0 HA MET A 13 6.092 1.031 -13.884 1.00 0.00 H new ATOM 0 HB2 MET A 13 4.348 -0.804 -12.182 1.00 0.00 H new ATOM 0 HB3 MET A 13 5.034 -1.426 -13.670 1.00 0.00 H new ATOM 0 HG2 MET A 13 7.131 0.010 -12.306 1.00 0.00 H new ATOM 0 HG3 MET A 13 6.354 -1.016 -11.117 1.00 0.00 H new ATOM 0 HE1 MET A 13 6.440 -4.523 -12.560 1.00 0.00 H new ATOM 0 HE2 MET A 13 6.779 -3.714 -11.011 1.00 0.00 H new ATOM 0 HE3 MET A 13 5.339 -3.262 -11.955 1.00 0.00 H new ATOM 214 N ALA A 14 2.871 0.911 -14.394 1.00 0.00 N ATOM 215 CA ALA A 14 1.864 0.973 -15.492 1.00 0.00 C ATOM 216 C ALA A 14 1.875 2.359 -16.141 1.00 0.00 C ATOM 217 O ALA A 14 2.436 2.554 -17.202 1.00 0.00 O ATOM 218 CB ALA A 14 0.520 0.712 -14.812 1.00 0.00 C ATOM 0 H ALA A 14 2.489 0.980 -13.451 1.00 0.00 H new ATOM 0 HA ALA A 14 2.069 0.250 -16.282 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -0.276 0.741 -15.556 1.00 0.00 H new ATOM 0 HB2 ALA A 14 0.537 -0.269 -14.337 1.00 0.00 H new ATOM 0 HB3 ALA A 14 0.339 1.477 -14.057 1.00 0.00 H new ATOM 224 N CYS A 15 1.266 3.328 -15.511 1.00 0.00 N ATOM 225 CA CYS A 15 1.248 4.701 -16.091 1.00 0.00 C ATOM 226 C CYS A 15 2.678 5.207 -16.260 1.00 0.00 C ATOM 227 O CYS A 15 3.036 5.776 -17.274 1.00 0.00 O ATOM 228 CB CYS A 15 0.498 5.555 -15.068 1.00 0.00 C ATOM 229 SG CYS A 15 -1.208 4.969 -14.925 1.00 0.00 S ATOM 0 H CYS A 15 0.780 3.227 -14.620 1.00 0.00 H new ATOM 0 HA CYS A 15 0.773 4.733 -17.072 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.995 5.500 -14.099 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.510 6.601 -15.374 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.210 3.687 -14.710 1.00 0.00 H new ATOM 235 N GLY A 16 3.498 4.999 -15.272 1.00 0.00 N ATOM 236 CA GLY A 16 4.912 5.459 -15.368 1.00 0.00 C ATOM 237 C GLY A 16 5.002 6.941 -14.999 1.00 0.00 C ATOM 238 O GLY A 16 5.813 7.670 -15.533 1.00 0.00 O ATOM 0 H GLY A 16 3.252 4.530 -14.400 1.00 0.00 H new ATOM 0 HA2 GLY A 16 5.542 4.870 -14.701 1.00 0.00 H new ATOM 0 HA3 GLY A 16 5.287 5.303 -16.380 1.00 0.00 H new ATOM 242 N LYS A 17 4.182 7.398 -14.092 1.00 0.00 N ATOM 243 CA LYS A 17 4.241 8.837 -13.704 1.00 0.00 C ATOM 244 C LYS A 17 5.206 9.036 -12.532 1.00 0.00 C ATOM 245 O LYS A 17 5.171 8.316 -11.555 1.00 0.00 O ATOM 246 CB LYS A 17 2.816 9.216 -13.301 1.00 0.00 C ATOM 247 CG LYS A 17 2.308 8.261 -12.221 1.00 0.00 C ATOM 248 CD LYS A 17 1.579 9.062 -11.139 1.00 0.00 C ATOM 249 CE LYS A 17 0.499 9.939 -11.784 1.00 0.00 C ATOM 250 NZ LYS A 17 -0.696 9.057 -11.923 1.00 0.00 N ATOM 0 H LYS A 17 3.478 6.842 -13.606 1.00 0.00 H new ATOM 0 HA LYS A 17 4.604 9.461 -14.521 1.00 0.00 H new ATOM 0 HB2 LYS A 17 2.794 10.241 -12.931 1.00 0.00 H new ATOM 0 HB3 LYS A 17 2.160 9.177 -14.171 1.00 0.00 H new ATOM 0 HG2 LYS A 17 1.635 7.523 -12.659 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.142 7.712 -11.783 1.00 0.00 H new ATOM 0 HD2 LYS A 17 1.126 8.385 -10.415 1.00 0.00 H new ATOM 0 HD3 LYS A 17 2.289 9.684 -10.594 1.00 0.00 H new ATOM 0 HE2 LYS A 17 0.276 10.808 -11.164 1.00 0.00 H new ATOM 0 HE3 LYS A 17 0.825 10.315 -12.754 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -0.999 9.037 -12.918 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -0.454 8.093 -11.616 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -1.469 9.425 -11.333 1.00 0.00 H new ATOM 264 N GLY A 18 6.064 10.015 -12.625 1.00 0.00 N ATOM 265 CA GLY A 18 7.032 10.269 -11.520 1.00 0.00 C ATOM 266 C GLY A 18 6.267 10.655 -10.254 1.00 0.00 C ATOM 267 O GLY A 18 5.779 11.761 -10.124 1.00 0.00 O ATOM 0 H GLY A 18 6.137 10.651 -13.419 1.00 0.00 H new ATOM 0 HA2 GLY A 18 7.634 9.379 -11.337 1.00 0.00 H new ATOM 0 HA3 GLY A 18 7.720 11.067 -11.800 1.00 0.00 H new ATOM 271 N PHE A 19 6.153 9.750 -9.326 1.00 0.00 N ATOM 272 CA PHE A 19 5.413 10.054 -8.068 1.00 0.00 C ATOM 273 C PHE A 19 5.788 11.439 -7.535 1.00 0.00 C ATOM 274 O PHE A 19 6.945 11.807 -7.485 1.00 0.00 O ATOM 275 CB PHE A 19 5.840 8.967 -7.083 1.00 0.00 C ATOM 276 CG PHE A 19 5.252 7.647 -7.516 1.00 0.00 C ATOM 277 CD1 PHE A 19 3.925 7.589 -7.954 1.00 0.00 C ATOM 278 CD2 PHE A 19 6.029 6.483 -7.480 1.00 0.00 C ATOM 279 CE1 PHE A 19 3.376 6.371 -8.359 1.00 0.00 C ATOM 280 CE2 PHE A 19 5.478 5.263 -7.885 1.00 0.00 C ATOM 281 CZ PHE A 19 4.150 5.206 -8.324 1.00 0.00 C ATOM 0 H PHE A 19 6.541 8.808 -9.383 1.00 0.00 H new ATOM 0 HA PHE A 19 4.335 10.065 -8.226 1.00 0.00 H new ATOM 0 HB2 PHE A 19 6.927 8.900 -7.046 1.00 0.00 H new ATOM 0 HB3 PHE A 19 5.502 9.217 -6.078 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.325 8.487 -7.979 1.00 0.00 H new ATOM 0 HD2 PHE A 19 7.053 6.527 -7.140 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.352 6.328 -8.700 1.00 0.00 H new ATOM 0 HE2 PHE A 19 6.077 4.365 -7.859 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.723 4.264 -8.635 1.00 0.00 H new ATOM 291 N SER A 20 4.813 12.204 -7.129 1.00 0.00 N ATOM 292 CA SER A 20 5.097 13.564 -6.586 1.00 0.00 C ATOM 293 C SER A 20 4.146 13.868 -5.425 1.00 0.00 C ATOM 294 O SER A 20 3.703 12.980 -4.727 1.00 0.00 O ATOM 295 CB SER A 20 4.848 14.521 -7.752 1.00 0.00 C ATOM 296 OG SER A 20 5.396 15.796 -7.436 1.00 0.00 O ATOM 0 H SER A 20 3.827 11.945 -7.150 1.00 0.00 H new ATOM 0 HA SER A 20 6.113 13.655 -6.202 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.304 14.131 -8.662 1.00 0.00 H new ATOM 0 HB3 SER A 20 3.779 14.609 -7.944 1.00 0.00 H new ATOM 0 HG SER A 20 5.240 16.413 -8.181 1.00 0.00 H new ATOM 302 N VAL A 21 3.822 15.115 -5.217 1.00 0.00 N ATOM 303 CA VAL A 21 2.894 15.463 -4.104 1.00 0.00 C ATOM 304 C VAL A 21 1.440 15.325 -4.570 1.00 0.00 C ATOM 305 O VAL A 21 0.517 15.357 -3.781 1.00 0.00 O ATOM 306 CB VAL A 21 3.216 16.919 -3.763 1.00 0.00 C ATOM 307 CG1 VAL A 21 2.347 17.378 -2.590 1.00 0.00 C ATOM 308 CG2 VAL A 21 4.692 17.037 -3.377 1.00 0.00 C ATOM 0 H VAL A 21 4.158 15.905 -5.767 1.00 0.00 H new ATOM 0 HA VAL A 21 3.014 14.808 -3.241 1.00 0.00 H new ATOM 0 HB VAL A 21 3.013 17.546 -4.631 1.00 0.00 H new ATOM 0 HG11 VAL A 21 2.579 18.416 -2.350 1.00 0.00 H new ATOM 0 HG12 VAL A 21 1.295 17.295 -2.862 1.00 0.00 H new ATOM 0 HG13 VAL A 21 2.547 16.751 -1.721 1.00 0.00 H new ATOM 0 HG21 VAL A 21 4.923 18.074 -3.134 1.00 0.00 H new ATOM 0 HG22 VAL A 21 4.893 16.408 -2.510 1.00 0.00 H new ATOM 0 HG23 VAL A 21 5.313 16.713 -4.212 1.00 0.00 H new ATOM 318 N THR A 22 1.232 15.173 -5.850 1.00 0.00 N ATOM 319 CA THR A 22 -0.160 15.033 -6.370 1.00 0.00 C ATOM 320 C THR A 22 -0.570 13.558 -6.408 1.00 0.00 C ATOM 321 O THR A 22 -1.726 13.220 -6.253 1.00 0.00 O ATOM 322 CB THR A 22 -0.111 15.614 -7.784 1.00 0.00 C ATOM 323 OG1 THR A 22 -1.429 15.686 -8.311 1.00 0.00 O ATOM 324 CG2 THR A 22 0.748 14.717 -8.676 1.00 0.00 C ATOM 0 H THR A 22 1.965 15.140 -6.558 1.00 0.00 H new ATOM 0 HA THR A 22 -0.889 15.545 -5.742 1.00 0.00 H new ATOM 0 HB THR A 22 0.323 16.613 -7.752 1.00 0.00 H new ATOM 0 HG1 THR A 22 -1.399 16.060 -9.217 1.00 0.00 H new ATOM 0 HG21 THR A 22 0.782 15.132 -9.683 1.00 0.00 H new ATOM 0 HG22 THR A 22 1.759 14.662 -8.271 1.00 0.00 H new ATOM 0 HG23 THR A 22 0.316 13.717 -8.710 1.00 0.00 H new ATOM 332 N VAL A 23 0.369 12.678 -6.616 1.00 0.00 N ATOM 333 CA VAL A 23 0.031 11.226 -6.667 1.00 0.00 C ATOM 334 C VAL A 23 0.946 10.435 -5.728 1.00 0.00 C ATOM 335 O VAL A 23 2.156 10.506 -5.815 1.00 0.00 O ATOM 336 CB VAL A 23 0.266 10.820 -8.122 1.00 0.00 C ATOM 337 CG1 VAL A 23 0.386 9.298 -8.221 1.00 0.00 C ATOM 338 CG2 VAL A 23 -0.912 11.293 -8.976 1.00 0.00 C ATOM 0 H VAL A 23 1.355 12.900 -6.753 1.00 0.00 H new ATOM 0 HA VAL A 23 -0.992 11.026 -6.349 1.00 0.00 H new ATOM 0 HB VAL A 23 1.188 11.278 -8.481 1.00 0.00 H new ATOM 0 HG11 VAL A 23 0.553 9.013 -9.260 1.00 0.00 H new ATOM 0 HG12 VAL A 23 1.224 8.959 -7.612 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -0.534 8.836 -7.862 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -0.747 11.005 -10.014 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -1.832 10.834 -8.613 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -0.997 12.378 -8.909 1.00 0.00 H new ATOM 348 N ARG A 24 0.376 9.680 -4.831 1.00 0.00 N ATOM 349 CA ARG A 24 1.212 8.883 -3.888 1.00 0.00 C ATOM 350 C ARG A 24 1.738 7.623 -4.580 1.00 0.00 C ATOM 351 O ARG A 24 1.116 7.085 -5.475 1.00 0.00 O ATOM 352 CB ARG A 24 0.273 8.504 -2.743 1.00 0.00 C ATOM 353 CG ARG A 24 -0.517 9.734 -2.295 1.00 0.00 C ATOM 354 CD ARG A 24 -1.032 9.515 -0.870 1.00 0.00 C ATOM 355 NE ARG A 24 0.114 9.876 0.011 1.00 0.00 N ATOM 356 CZ ARG A 24 -0.008 10.841 0.879 1.00 0.00 C ATOM 357 NH1 ARG A 24 -0.826 10.713 1.888 1.00 0.00 N ATOM 358 NH2 ARG A 24 0.689 11.936 0.740 1.00 0.00 N ATOM 0 H ARG A 24 -0.632 9.580 -4.709 1.00 0.00 H new ATOM 0 HA ARG A 24 2.079 9.443 -3.538 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -0.411 7.719 -3.065 1.00 0.00 H new ATOM 0 HB3 ARG A 24 0.847 8.104 -1.907 1.00 0.00 H new ATOM 0 HG2 ARG A 24 0.116 10.620 -2.333 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -1.352 9.910 -2.973 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -1.901 10.140 -0.664 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -1.339 8.481 -0.715 1.00 0.00 H new ATOM 0 HE ARG A 24 0.995 9.368 -0.065 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -1.370 9.857 1.998 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -0.921 11.469 2.567 1.00 0.00 H new ATOM 0 HH21 ARG A 24 1.329 12.037 -0.048 1.00 0.00 H new ATOM 0 HH22 ARG A 24 0.593 12.691 1.419 1.00 0.00 H new ATOM 372 N ARG A 25 2.881 7.150 -4.172 1.00 0.00 N ATOM 373 CA ARG A 25 3.453 5.926 -4.800 1.00 0.00 C ATOM 374 C ARG A 25 2.821 4.671 -4.187 1.00 0.00 C ATOM 375 O ARG A 25 2.943 4.415 -3.007 1.00 0.00 O ATOM 376 CB ARG A 25 4.951 6.001 -4.485 1.00 0.00 C ATOM 377 CG ARG A 25 5.571 4.601 -4.501 1.00 0.00 C ATOM 378 CD ARG A 25 7.035 4.691 -4.058 1.00 0.00 C ATOM 379 NE ARG A 25 7.021 5.568 -2.853 1.00 0.00 N ATOM 380 CZ ARG A 25 6.244 5.283 -1.843 1.00 0.00 C ATOM 381 NH1 ARG A 25 6.256 4.085 -1.329 1.00 0.00 N ATOM 382 NH2 ARG A 25 5.458 6.198 -1.345 1.00 0.00 N ATOM 0 H ARG A 25 3.446 7.559 -3.428 1.00 0.00 H new ATOM 0 HA ARG A 25 3.264 5.872 -5.872 1.00 0.00 H new ATOM 0 HB2 ARG A 25 5.451 6.636 -5.216 1.00 0.00 H new ATOM 0 HB3 ARG A 25 5.101 6.461 -3.508 1.00 0.00 H new ATOM 0 HG2 ARG A 25 5.018 3.938 -3.836 1.00 0.00 H new ATOM 0 HG3 ARG A 25 5.507 4.174 -5.502 1.00 0.00 H new ATOM 0 HD2 ARG A 25 7.438 3.706 -3.824 1.00 0.00 H new ATOM 0 HD3 ARG A 25 7.660 5.112 -4.845 1.00 0.00 H new ATOM 0 HE ARG A 25 7.620 6.393 -2.817 1.00 0.00 H new ATOM 0 HH11 ARG A 25 6.872 3.370 -1.716 1.00 0.00 H new ATOM 0 HH12 ARG A 25 5.649 3.862 -0.540 1.00 0.00 H new ATOM 0 HH21 ARG A 25 5.450 7.136 -1.745 1.00 0.00 H new ATOM 0 HH22 ARG A 25 4.851 5.975 -0.556 1.00 0.00 H new ATOM 396 N HIS A 26 2.151 3.885 -4.985 1.00 0.00 N ATOM 397 CA HIS A 26 1.513 2.641 -4.460 1.00 0.00 C ATOM 398 C HIS A 26 2.067 1.423 -5.206 1.00 0.00 C ATOM 399 O HIS A 26 2.693 1.555 -6.237 1.00 0.00 O ATOM 400 CB HIS A 26 0.022 2.810 -4.756 1.00 0.00 C ATOM 401 CG HIS A 26 -0.559 3.873 -3.863 1.00 0.00 C ATOM 402 ND1 HIS A 26 -1.066 3.586 -2.605 1.00 0.00 N ATOM 403 CD2 HIS A 26 -0.727 5.225 -4.035 1.00 0.00 C ATOM 404 CE1 HIS A 26 -1.511 4.740 -2.074 1.00 0.00 C ATOM 405 NE2 HIS A 26 -1.329 5.769 -2.904 1.00 0.00 N ATOM 0 H HIS A 26 2.017 4.051 -5.982 1.00 0.00 H new ATOM 0 HA HIS A 26 1.704 2.488 -3.398 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -0.122 3.082 -5.802 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -0.499 1.865 -4.598 1.00 0.00 H new ATOM 0 HD1 HIS A 26 -1.096 2.668 -2.162 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -0.436 5.781 -4.914 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -1.961 4.823 -1.096 1.00 0.00 H new ATOM 413 N HIS A 27 1.837 0.237 -4.706 1.00 0.00 N ATOM 414 CA HIS A 27 2.350 -0.973 -5.415 1.00 0.00 C ATOM 415 C HIS A 27 1.479 -2.194 -5.096 1.00 0.00 C ATOM 416 O HIS A 27 0.953 -2.329 -4.010 1.00 0.00 O ATOM 417 CB HIS A 27 3.780 -1.180 -4.909 1.00 0.00 C ATOM 418 CG HIS A 27 3.835 -1.020 -3.415 1.00 0.00 C ATOM 419 ND1 HIS A 27 3.076 -1.801 -2.556 1.00 0.00 N ATOM 420 CD2 HIS A 27 4.575 -0.190 -2.610 1.00 0.00 C ATOM 421 CE1 HIS A 27 3.376 -1.429 -1.297 1.00 0.00 C ATOM 422 NE2 HIS A 27 4.285 -0.449 -1.274 1.00 0.00 N ATOM 0 H HIS A 27 1.321 0.054 -3.845 1.00 0.00 H new ATOM 0 HA HIS A 27 2.326 -0.844 -6.497 1.00 0.00 H new ATOM 0 HB2 HIS A 27 4.131 -2.173 -5.188 1.00 0.00 H new ATOM 0 HB3 HIS A 27 4.448 -0.461 -5.383 1.00 0.00 H new ATOM 0 HD1 HIS A 27 2.412 -2.525 -2.828 1.00 0.00 H new ATOM 0 HD2 HIS A 27 5.277 0.552 -2.961 1.00 0.00 H new ATOM 0 HE1 HIS A 27 2.936 -1.869 -0.414 1.00 0.00 H new ATOM 430 N CYS A 28 1.324 -3.082 -6.043 1.00 0.00 N ATOM 431 CA CYS A 28 0.486 -4.295 -5.807 1.00 0.00 C ATOM 432 C CYS A 28 1.185 -5.235 -4.821 1.00 0.00 C ATOM 433 O CYS A 28 2.380 -5.452 -4.896 1.00 0.00 O ATOM 434 CB CYS A 28 0.352 -4.954 -7.181 1.00 0.00 C ATOM 435 SG CYS A 28 -0.637 -6.464 -7.037 1.00 0.00 S ATOM 0 H CYS A 28 1.742 -3.019 -6.971 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.486 -4.052 -5.376 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.119 -4.264 -7.882 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.338 -5.190 -7.580 1.00 0.00 H new ATOM 0 HG CYS A 28 -1.425 -6.566 -8.066 1.00 0.00 H new ATOM 441 N ARG A 29 0.451 -5.790 -3.894 1.00 0.00 N ATOM 442 CA ARG A 29 1.072 -6.709 -2.895 1.00 0.00 C ATOM 443 C ARG A 29 1.132 -8.139 -3.438 1.00 0.00 C ATOM 444 O ARG A 29 1.808 -8.988 -2.893 1.00 0.00 O ATOM 445 CB ARG A 29 0.156 -6.643 -1.673 1.00 0.00 C ATOM 446 CG ARG A 29 0.131 -5.212 -1.131 1.00 0.00 C ATOM 447 CD ARG A 29 0.983 -5.133 0.138 1.00 0.00 C ATOM 448 NE ARG A 29 0.141 -4.397 1.120 1.00 0.00 N ATOM 449 CZ ARG A 29 0.352 -4.536 2.401 1.00 0.00 C ATOM 450 NH1 ARG A 29 1.374 -5.233 2.825 1.00 0.00 N ATOM 451 NH2 ARG A 29 -0.456 -3.976 3.261 1.00 0.00 N ATOM 0 H ARG A 29 -0.553 -5.647 -3.785 1.00 0.00 H new ATOM 0 HA ARG A 29 2.096 -6.420 -2.659 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -0.852 -6.959 -1.943 1.00 0.00 H new ATOM 0 HB3 ARG A 29 0.509 -7.329 -0.903 1.00 0.00 H new ATOM 0 HG2 ARG A 29 0.513 -4.520 -1.882 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -0.894 -4.912 -0.913 1.00 0.00 H new ATOM 0 HD2 ARG A 29 1.239 -6.127 0.504 1.00 0.00 H new ATOM 0 HD3 ARG A 29 1.921 -4.610 -0.048 1.00 0.00 H new ATOM 0 HE ARG A 29 -0.603 -3.782 0.791 1.00 0.00 H new ATOM 0 HH11 ARG A 29 2.007 -5.669 2.155 1.00 0.00 H new ATOM 0 HH12 ARG A 29 1.538 -5.341 3.826 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -1.252 -3.430 2.932 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -0.291 -4.085 4.262 1.00 0.00 H new ATOM 465 N GLN A 30 0.430 -8.416 -4.503 1.00 0.00 N ATOM 466 CA GLN A 30 0.457 -9.796 -5.064 1.00 0.00 C ATOM 467 C GLN A 30 1.707 -9.995 -5.924 1.00 0.00 C ATOM 468 O GLN A 30 2.622 -10.703 -5.552 1.00 0.00 O ATOM 469 CB GLN A 30 -0.806 -9.910 -5.919 1.00 0.00 C ATOM 470 CG GLN A 30 -1.447 -11.280 -5.692 1.00 0.00 C ATOM 471 CD GLN A 30 -2.146 -11.738 -6.972 1.00 0.00 C ATOM 472 OE1 GLN A 30 -1.507 -11.950 -7.982 1.00 0.00 O ATOM 473 NE2 GLN A 30 -3.441 -11.905 -6.970 1.00 0.00 N ATOM 0 H GLN A 30 -0.157 -7.751 -5.006 1.00 0.00 H new ATOM 0 HA GLN A 30 0.485 -10.554 -4.282 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -1.509 -9.119 -5.658 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -0.559 -9.781 -6.973 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -0.686 -12.005 -5.402 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -2.165 -11.226 -4.873 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -3.977 -11.727 -6.121 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -3.917 -12.214 -7.818 1.00 0.00 H new ATOM 482 N CYS A 31 1.757 -9.374 -7.070 1.00 0.00 N ATOM 483 CA CYS A 31 2.952 -9.531 -7.948 1.00 0.00 C ATOM 484 C CYS A 31 4.116 -8.695 -7.408 1.00 0.00 C ATOM 485 O CYS A 31 5.269 -8.992 -7.648 1.00 0.00 O ATOM 486 CB CYS A 31 2.508 -9.021 -9.318 1.00 0.00 C ATOM 487 SG CYS A 31 2.217 -7.236 -9.236 1.00 0.00 S ATOM 0 H CYS A 31 1.024 -8.766 -7.436 1.00 0.00 H new ATOM 0 HA CYS A 31 3.300 -10.563 -7.995 1.00 0.00 H new ATOM 0 HB2 CYS A 31 3.271 -9.241 -10.064 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.599 -9.534 -9.631 1.00 0.00 H new ATOM 0 HG CYS A 31 1.167 -7.001 -8.507 1.00 0.00 H new ATOM 493 N GLY A 32 3.822 -7.654 -6.678 1.00 0.00 N ATOM 494 CA GLY A 32 4.912 -6.804 -6.123 1.00 0.00 C ATOM 495 C GLY A 32 5.307 -5.744 -7.152 1.00 0.00 C ATOM 496 O GLY A 32 6.473 -5.497 -7.387 1.00 0.00 O ATOM 0 H GLY A 32 2.875 -7.356 -6.442 1.00 0.00 H new ATOM 0 HA2 GLY A 32 4.581 -6.326 -5.201 1.00 0.00 H new ATOM 0 HA3 GLY A 32 5.775 -7.420 -5.870 1.00 0.00 H new ATOM 500 N ASN A 33 4.343 -5.117 -7.769 1.00 0.00 N ATOM 501 CA ASN A 33 4.667 -4.071 -8.785 1.00 0.00 C ATOM 502 C ASN A 33 4.394 -2.678 -8.213 1.00 0.00 C ATOM 503 O ASN A 33 3.746 -2.531 -7.198 1.00 0.00 O ATOM 504 CB ASN A 33 3.742 -4.359 -9.969 1.00 0.00 C ATOM 505 CG ASN A 33 4.353 -5.463 -10.836 1.00 0.00 C ATOM 506 OD1 ASN A 33 4.436 -5.329 -12.041 1.00 0.00 O ATOM 507 ND2 ASN A 33 4.788 -6.557 -10.271 1.00 0.00 N ATOM 0 H ASN A 33 3.348 -5.282 -7.616 1.00 0.00 H new ATOM 0 HA ASN A 33 5.716 -4.094 -9.079 1.00 0.00 H new ATOM 0 HB2 ASN A 33 2.759 -4.665 -9.611 1.00 0.00 H new ATOM 0 HB3 ASN A 33 3.598 -3.455 -10.560 1.00 0.00 H new ATOM 0 HD21 ASN A 33 5.197 -7.298 -10.841 1.00 0.00 H new ATOM 0 HD22 ASN A 33 4.719 -6.671 -9.260 1.00 0.00 H new ATOM 514 N ILE A 34 4.881 -1.651 -8.855 1.00 0.00 N ATOM 515 CA ILE A 34 4.641 -0.277 -8.337 1.00 0.00 C ATOM 516 C ILE A 34 3.566 0.415 -9.176 1.00 0.00 C ATOM 517 O ILE A 34 3.684 0.540 -10.379 1.00 0.00 O ATOM 518 CB ILE A 34 5.984 0.438 -8.473 1.00 0.00 C ATOM 519 CG1 ILE A 34 7.013 -0.239 -7.556 1.00 0.00 C ATOM 520 CG2 ILE A 34 5.823 1.910 -8.080 1.00 0.00 C ATOM 521 CD1 ILE A 34 6.837 0.245 -6.111 1.00 0.00 C ATOM 0 H ILE A 34 5.432 -1.705 -9.712 1.00 0.00 H new ATOM 0 HA ILE A 34 4.288 -0.274 -7.306 1.00 0.00 H new ATOM 0 HB ILE A 34 6.328 0.381 -9.506 1.00 0.00 H new ATOM 0 HG12 ILE A 34 6.894 -1.322 -7.601 1.00 0.00 H new ATOM 0 HG13 ILE A 34 8.022 -0.014 -7.902 1.00 0.00 H new ATOM 0 HG21 ILE A 34 6.782 2.420 -8.177 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.092 2.384 -8.735 1.00 0.00 H new ATOM 0 HG23 ILE A 34 5.480 1.976 -7.047 1.00 0.00 H new ATOM 0 HD11 ILE A 34 7.573 -0.243 -5.472 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.979 1.325 -6.069 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.834 -0.003 -5.764 1.00 0.00 H new ATOM 533 N PHE A 35 2.515 0.855 -8.546 1.00 0.00 N ATOM 534 CA PHE A 35 1.420 1.534 -9.294 1.00 0.00 C ATOM 535 C PHE A 35 1.061 2.852 -8.608 1.00 0.00 C ATOM 536 O PHE A 35 1.215 2.997 -7.412 1.00 0.00 O ATOM 537 CB PHE A 35 0.253 0.549 -9.237 1.00 0.00 C ATOM 538 CG PHE A 35 0.643 -0.719 -9.956 1.00 0.00 C ATOM 539 CD1 PHE A 35 1.200 -0.650 -11.240 1.00 0.00 C ATOM 540 CD2 PHE A 35 0.456 -1.963 -9.340 1.00 0.00 C ATOM 541 CE1 PHE A 35 1.566 -1.823 -11.908 1.00 0.00 C ATOM 542 CE2 PHE A 35 0.824 -3.136 -10.010 1.00 0.00 C ATOM 543 CZ PHE A 35 1.380 -3.067 -11.293 1.00 0.00 C ATOM 0 H PHE A 35 2.365 0.774 -7.540 1.00 0.00 H new ATOM 0 HA PHE A 35 1.694 1.781 -10.320 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -0.004 0.330 -8.201 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -0.632 0.987 -9.699 1.00 0.00 H new ATOM 0 HD1 PHE A 35 1.347 0.309 -11.714 1.00 0.00 H new ATOM 0 HD2 PHE A 35 0.029 -2.017 -8.350 1.00 0.00 H new ATOM 0 HE1 PHE A 35 1.992 -1.769 -12.899 1.00 0.00 H new ATOM 0 HE2 PHE A 35 0.679 -4.096 -9.536 1.00 0.00 H new ATOM 0 HZ PHE A 35 1.665 -3.973 -11.808 1.00 0.00 H new ATOM 553 N CYS A 36 0.590 3.817 -9.351 1.00 0.00 N ATOM 554 CA CYS A 36 0.234 5.121 -8.720 1.00 0.00 C ATOM 555 C CYS A 36 -1.151 5.036 -8.073 1.00 0.00 C ATOM 556 O CYS A 36 -1.867 4.069 -8.238 1.00 0.00 O ATOM 557 CB CYS A 36 0.245 6.142 -9.861 1.00 0.00 C ATOM 558 SG CYS A 36 -0.881 5.610 -11.174 1.00 0.00 S ATOM 0 H CYS A 36 0.437 3.761 -10.358 1.00 0.00 H new ATOM 0 HA CYS A 36 0.932 5.399 -7.930 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -0.055 7.121 -9.487 1.00 0.00 H new ATOM 0 HB3 CYS A 36 1.255 6.247 -10.257 1.00 0.00 H new ATOM 0 HG CYS A 36 -0.260 5.636 -12.316 1.00 0.00 H new ATOM 564 N ALA A 37 -1.527 6.039 -7.329 1.00 0.00 N ATOM 565 CA ALA A 37 -2.859 6.024 -6.656 1.00 0.00 C ATOM 566 C ALA A 37 -3.969 5.626 -7.635 1.00 0.00 C ATOM 567 O ALA A 37 -5.040 5.220 -7.230 1.00 0.00 O ATOM 568 CB ALA A 37 -3.065 7.457 -6.168 1.00 0.00 C ATOM 0 H ALA A 37 -0.967 6.874 -7.157 1.00 0.00 H new ATOM 0 HA ALA A 37 -2.894 5.298 -5.844 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -4.026 7.533 -5.659 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -2.266 7.724 -5.477 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -3.050 8.137 -7.020 1.00 0.00 H new ATOM 574 N GLU A 38 -3.735 5.741 -8.912 1.00 0.00 N ATOM 575 CA GLU A 38 -4.794 5.370 -9.895 1.00 0.00 C ATOM 576 C GLU A 38 -4.682 3.888 -10.274 1.00 0.00 C ATOM 577 O GLU A 38 -5.657 3.163 -10.266 1.00 0.00 O ATOM 578 CB GLU A 38 -4.536 6.258 -11.111 1.00 0.00 C ATOM 579 CG GLU A 38 -5.627 7.327 -11.198 1.00 0.00 C ATOM 580 CD GLU A 38 -6.429 7.136 -12.485 1.00 0.00 C ATOM 581 OE1 GLU A 38 -6.787 6.005 -12.774 1.00 0.00 O ATOM 582 OE2 GLU A 38 -6.675 8.123 -13.158 1.00 0.00 O ATOM 0 H GLU A 38 -2.861 6.074 -9.318 1.00 0.00 H new ATOM 0 HA GLU A 38 -5.796 5.513 -9.491 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -3.556 6.728 -11.031 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -4.527 5.656 -12.020 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -6.287 7.259 -10.333 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -5.179 8.321 -11.180 1.00 0.00 H new ATOM 589 N CYS A 39 -3.506 3.436 -10.609 1.00 0.00 N ATOM 590 CA CYS A 39 -3.340 2.004 -10.991 1.00 0.00 C ATOM 591 C CYS A 39 -3.610 1.093 -9.789 1.00 0.00 C ATOM 592 O CYS A 39 -4.286 0.089 -9.899 1.00 0.00 O ATOM 593 CB CYS A 39 -1.887 1.884 -11.445 1.00 0.00 C ATOM 594 SG CYS A 39 -1.761 2.372 -13.182 1.00 0.00 S ATOM 0 H CYS A 39 -2.653 3.995 -10.635 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.038 1.702 -11.772 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -1.248 2.518 -10.830 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -1.537 0.860 -11.317 1.00 0.00 H new ATOM 0 HG CYS A 39 -1.695 3.668 -13.265 1.00 0.00 H new ATOM 600 N SER A 40 -3.088 1.432 -8.642 1.00 0.00 N ATOM 601 CA SER A 40 -3.316 0.579 -7.438 1.00 0.00 C ATOM 602 C SER A 40 -4.589 1.023 -6.710 1.00 0.00 C ATOM 603 O SER A 40 -4.742 0.808 -5.524 1.00 0.00 O ATOM 604 CB SER A 40 -2.089 0.803 -6.556 1.00 0.00 C ATOM 605 OG SER A 40 -2.417 0.501 -5.207 1.00 0.00 O ATOM 0 H SER A 40 -2.514 2.261 -8.485 1.00 0.00 H new ATOM 0 HA SER A 40 -3.446 -0.472 -7.695 1.00 0.00 H new ATOM 0 HB2 SER A 40 -1.266 0.172 -6.892 1.00 0.00 H new ATOM 0 HB3 SER A 40 -1.752 1.837 -6.638 1.00 0.00 H new ATOM 0 HG SER A 40 -3.243 -0.025 -5.181 1.00 0.00 H new ATOM 611 N ALA A 41 -5.502 1.641 -7.411 1.00 0.00 N ATOM 612 CA ALA A 41 -6.764 2.097 -6.754 1.00 0.00 C ATOM 613 C ALA A 41 -7.730 0.921 -6.580 1.00 0.00 C ATOM 614 O ALA A 41 -8.860 1.090 -6.169 1.00 0.00 O ATOM 615 CB ALA A 41 -7.357 3.136 -7.707 1.00 0.00 C ATOM 0 H ALA A 41 -5.430 1.850 -8.407 1.00 0.00 H new ATOM 0 HA ALA A 41 -6.582 2.509 -5.761 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -8.289 3.519 -7.293 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -6.652 3.957 -7.834 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -7.553 2.673 -8.674 1.00 0.00 H new ATOM 621 N LYS A 42 -7.295 -0.270 -6.891 1.00 0.00 N ATOM 622 CA LYS A 42 -8.190 -1.454 -6.745 1.00 0.00 C ATOM 623 C LYS A 42 -7.861 -2.216 -5.460 1.00 0.00 C ATOM 624 O LYS A 42 -6.711 -2.435 -5.133 1.00 0.00 O ATOM 625 CB LYS A 42 -7.901 -2.319 -7.970 1.00 0.00 C ATOM 626 CG LYS A 42 -8.264 -1.543 -9.236 1.00 0.00 C ATOM 627 CD LYS A 42 -9.626 -2.015 -9.745 1.00 0.00 C ATOM 628 CE LYS A 42 -10.726 -1.133 -9.149 1.00 0.00 C ATOM 629 NZ LYS A 42 -11.997 -1.850 -9.445 1.00 0.00 N ATOM 0 H LYS A 42 -6.359 -0.474 -7.240 1.00 0.00 H new ATOM 0 HA LYS A 42 -9.241 -1.171 -6.682 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -6.848 -2.599 -7.991 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -8.476 -3.244 -7.920 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -8.292 -0.474 -9.025 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -7.503 -1.697 -10.001 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -9.656 -1.967 -10.834 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -9.789 -3.056 -9.467 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -10.588 -1.001 -8.076 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -10.720 -0.139 -9.596 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -12.772 -1.422 -8.900 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -12.208 -1.778 -10.461 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -11.900 -2.851 -9.181 1.00 0.00 H new ATOM 643 N ASN A 43 -8.864 -2.624 -4.731 1.00 0.00 N ATOM 644 CA ASN A 43 -8.612 -3.374 -3.468 1.00 0.00 C ATOM 645 C ASN A 43 -9.628 -4.509 -3.318 1.00 0.00 C ATOM 646 O ASN A 43 -10.814 -4.281 -3.185 1.00 0.00 O ATOM 647 CB ASN A 43 -8.791 -2.344 -2.354 1.00 0.00 C ATOM 648 CG ASN A 43 -8.044 -1.062 -2.725 1.00 0.00 C ATOM 649 OD1 ASN A 43 -6.758 -0.991 -2.526 1.00 0.00 O flip ATOM 650 ND2 ASN A 43 -8.638 -0.115 -3.200 1.00 0.00 N flip ATOM 0 H ASN A 43 -9.847 -2.470 -4.956 1.00 0.00 H new ATOM 0 HA ASN A 43 -7.622 -3.829 -3.447 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -9.850 -2.132 -2.206 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -8.411 -2.740 -1.412 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -9.645 -0.170 -3.356 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -8.130 0.736 -3.443 1.00 0.00 H new ATOM 657 N ALA A 44 -9.172 -5.730 -3.335 1.00 0.00 N ATOM 658 CA ALA A 44 -10.111 -6.879 -3.190 1.00 0.00 C ATOM 659 C ALA A 44 -9.679 -7.755 -2.015 1.00 0.00 C ATOM 660 O ALA A 44 -8.604 -7.595 -1.471 1.00 0.00 O ATOM 661 CB ALA A 44 -10.002 -7.652 -4.505 1.00 0.00 C ATOM 0 H ALA A 44 -8.190 -5.983 -3.443 1.00 0.00 H new ATOM 0 HA ALA A 44 -11.134 -6.558 -2.994 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -10.666 -8.516 -4.475 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -10.287 -7.003 -5.333 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -8.975 -7.989 -4.645 1.00 0.00 H new ATOM 667 N LEU A 45 -10.504 -8.681 -1.617 1.00 0.00 N ATOM 668 CA LEU A 45 -10.130 -9.560 -0.476 1.00 0.00 C ATOM 669 C LEU A 45 -9.711 -10.939 -0.982 1.00 0.00 C ATOM 670 O LEU A 45 -10.256 -11.453 -1.938 1.00 0.00 O ATOM 671 CB LEU A 45 -11.390 -9.663 0.381 1.00 0.00 C ATOM 672 CG LEU A 45 -11.003 -10.071 1.802 1.00 0.00 C ATOM 673 CD1 LEU A 45 -11.538 -9.037 2.792 1.00 0.00 C ATOM 674 CD2 LEU A 45 -11.602 -11.443 2.121 1.00 0.00 C ATOM 0 H LEU A 45 -11.418 -8.867 -2.030 1.00 0.00 H new ATOM 0 HA LEU A 45 -9.287 -9.161 0.088 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -11.913 -8.707 0.395 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -12.075 -10.395 -0.046 1.00 0.00 H new ATOM 0 HG LEU A 45 -9.917 -10.123 1.882 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -11.262 -9.327 3.806 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -11.110 -8.061 2.565 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -12.624 -8.985 2.712 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -11.326 -11.734 3.135 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -12.688 -11.393 2.041 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -11.219 -12.180 1.415 1.00 0.00 H new ATOM 686 N THR A 46 -8.745 -11.539 -0.346 1.00 0.00 N ATOM 687 CA THR A 46 -8.289 -12.885 -0.788 1.00 0.00 C ATOM 688 C THR A 46 -8.993 -13.969 0.030 1.00 0.00 C ATOM 689 O THR A 46 -9.161 -13.831 1.226 1.00 0.00 O ATOM 690 CB THR A 46 -6.780 -12.902 -0.518 1.00 0.00 C ATOM 691 OG1 THR A 46 -6.554 -13.084 0.873 1.00 0.00 O ATOM 692 CG2 THR A 46 -6.162 -11.575 -0.965 1.00 0.00 C ATOM 0 H THR A 46 -8.252 -11.156 0.460 1.00 0.00 H new ATOM 0 HA THR A 46 -8.516 -13.077 -1.837 1.00 0.00 H new ATOM 0 HB THR A 46 -6.321 -13.719 -1.074 1.00 0.00 H new ATOM 0 HG1 THR A 46 -5.590 -13.097 1.049 1.00 0.00 H new ATOM 0 HG21 THR A 46 -5.089 -11.590 -0.772 1.00 0.00 H new ATOM 0 HG22 THR A 46 -6.337 -11.433 -2.032 1.00 0.00 H new ATOM 0 HG23 THR A 46 -6.619 -10.756 -0.410 1.00 0.00 H new ATOM 700 N PRO A 47 -9.381 -15.018 -0.643 1.00 0.00 N ATOM 701 CA PRO A 47 -10.072 -16.142 0.036 1.00 0.00 C ATOM 702 C PRO A 47 -9.094 -16.870 0.960 1.00 0.00 C ATOM 703 O PRO A 47 -9.476 -17.702 1.759 1.00 0.00 O ATOM 704 CB PRO A 47 -10.520 -17.037 -1.118 1.00 0.00 C ATOM 705 CG PRO A 47 -9.584 -16.714 -2.236 1.00 0.00 C ATOM 706 CD PRO A 47 -9.212 -15.262 -2.079 1.00 0.00 C ATOM 0 HA PRO A 47 -10.907 -15.829 0.663 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -10.463 -18.091 -0.846 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -11.554 -16.835 -1.397 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -8.698 -17.348 -2.195 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -10.058 -16.891 -3.202 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -8.188 -15.073 -2.400 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -9.857 -14.616 -2.674 1.00 0.00 H new ATOM 714 N SER A 48 -7.832 -16.550 0.859 1.00 0.00 N ATOM 715 CA SER A 48 -6.817 -17.206 1.732 1.00 0.00 C ATOM 716 C SER A 48 -6.875 -16.599 3.137 1.00 0.00 C ATOM 717 O SER A 48 -6.666 -17.272 4.126 1.00 0.00 O ATOM 718 CB SER A 48 -5.476 -16.899 1.066 1.00 0.00 C ATOM 719 OG SER A 48 -4.431 -17.057 2.017 1.00 0.00 O ATOM 0 H SER A 48 -7.459 -15.860 0.207 1.00 0.00 H new ATOM 0 HA SER A 48 -6.981 -18.278 1.839 1.00 0.00 H new ATOM 0 HB2 SER A 48 -5.316 -17.567 0.219 1.00 0.00 H new ATOM 0 HB3 SER A 48 -5.476 -15.882 0.674 1.00 0.00 H new ATOM 0 HG SER A 48 -3.570 -16.862 1.592 1.00 0.00 H new ATOM 725 N SER A 49 -7.166 -15.329 3.223 1.00 0.00 N ATOM 726 CA SER A 49 -7.251 -14.666 4.556 1.00 0.00 C ATOM 727 C SER A 49 -8.396 -13.648 4.551 1.00 0.00 C ATOM 728 O SER A 49 -8.548 -12.879 3.622 1.00 0.00 O ATOM 729 CB SER A 49 -5.907 -13.961 4.743 1.00 0.00 C ATOM 730 OG SER A 49 -5.130 -14.678 5.694 1.00 0.00 O ATOM 0 H SER A 49 -7.349 -14.720 2.425 1.00 0.00 H new ATOM 0 HA SER A 49 -7.447 -15.374 5.361 1.00 0.00 H new ATOM 0 HB2 SER A 49 -5.377 -13.904 3.792 1.00 0.00 H new ATOM 0 HB3 SER A 49 -6.064 -12.937 5.082 1.00 0.00 H new ATOM 0 HG SER A 49 -4.267 -14.230 5.815 1.00 0.00 H new ATOM 736 N LYS A 50 -9.208 -13.643 5.573 1.00 0.00 N ATOM 737 CA LYS A 50 -10.346 -12.678 5.616 1.00 0.00 C ATOM 738 C LYS A 50 -9.829 -11.241 5.720 1.00 0.00 C ATOM 739 O LYS A 50 -10.100 -10.542 6.678 1.00 0.00 O ATOM 740 CB LYS A 50 -11.139 -13.056 6.867 1.00 0.00 C ATOM 741 CG LYS A 50 -12.589 -12.589 6.715 1.00 0.00 C ATOM 742 CD LYS A 50 -13.049 -11.918 8.010 1.00 0.00 C ATOM 743 CE LYS A 50 -14.455 -11.345 7.820 1.00 0.00 C ATOM 744 NZ LYS A 50 -14.452 -10.065 8.579 1.00 0.00 N ATOM 0 H LYS A 50 -9.134 -14.264 6.379 1.00 0.00 H new ATOM 0 HA LYS A 50 -10.957 -12.725 4.715 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -11.108 -14.135 7.018 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -10.689 -12.598 7.748 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -12.672 -11.891 5.882 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -13.233 -13.438 6.484 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -13.047 -12.640 8.826 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -12.356 -11.123 8.286 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -14.675 -11.179 6.765 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -15.215 -12.028 8.200 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -15.384 -9.611 8.497 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -14.247 -10.256 9.580 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -13.723 -9.433 8.190 1.00 0.00 H new ATOM 758 N LYS A 51 -9.090 -10.790 4.744 1.00 0.00 N ATOM 759 CA LYS A 51 -8.564 -9.395 4.792 1.00 0.00 C ATOM 760 C LYS A 51 -8.349 -8.856 3.373 1.00 0.00 C ATOM 761 O LYS A 51 -7.863 -9.558 2.505 1.00 0.00 O ATOM 762 CB LYS A 51 -7.232 -9.496 5.539 1.00 0.00 C ATOM 763 CG LYS A 51 -6.182 -10.141 4.631 1.00 0.00 C ATOM 764 CD LYS A 51 -5.271 -9.059 4.044 1.00 0.00 C ATOM 765 CE LYS A 51 -4.646 -8.228 5.172 1.00 0.00 C ATOM 766 NZ LYS A 51 -4.292 -9.209 6.235 1.00 0.00 N ATOM 0 H LYS A 51 -8.828 -11.325 3.916 1.00 0.00 H new ATOM 0 HA LYS A 51 -9.256 -8.712 5.286 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -6.901 -8.505 5.848 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -7.356 -10.088 6.446 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -5.590 -10.860 5.197 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -6.671 -10.693 3.828 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -4.487 -9.519 3.443 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -5.843 -8.412 3.379 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -3.764 -7.692 4.823 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -5.347 -7.481 5.544 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -3.507 -8.835 6.805 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -5.117 -9.371 6.847 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -4.005 -10.107 5.797 1.00 0.00 H new ATOM 780 N PRO A 52 -8.723 -7.620 3.187 1.00 0.00 N ATOM 781 CA PRO A 52 -8.573 -6.969 1.866 1.00 0.00 C ATOM 782 C PRO A 52 -7.108 -6.596 1.618 1.00 0.00 C ATOM 783 O PRO A 52 -6.411 -6.158 2.511 1.00 0.00 O ATOM 784 CB PRO A 52 -9.440 -5.719 1.982 1.00 0.00 C ATOM 785 CG PRO A 52 -9.503 -5.419 3.447 1.00 0.00 C ATOM 786 CD PRO A 52 -9.317 -6.723 4.183 1.00 0.00 C ATOM 0 HA PRO A 52 -8.868 -7.610 1.036 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -9.006 -4.886 1.428 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -10.435 -5.891 1.572 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -8.727 -4.706 3.727 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -10.460 -4.966 3.705 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -8.665 -6.602 5.048 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -10.267 -7.111 4.551 1.00 0.00 H new ATOM 794 N VAL A 53 -6.637 -6.769 0.413 1.00 0.00 N ATOM 795 CA VAL A 53 -5.215 -6.426 0.114 1.00 0.00 C ATOM 796 C VAL A 53 -5.135 -5.486 -1.092 1.00 0.00 C ATOM 797 O VAL A 53 -5.914 -5.582 -2.019 1.00 0.00 O ATOM 798 CB VAL A 53 -4.538 -7.761 -0.204 1.00 0.00 C ATOM 799 CG1 VAL A 53 -4.638 -8.688 1.009 1.00 0.00 C ATOM 800 CG2 VAL A 53 -5.231 -8.415 -1.401 1.00 0.00 C ATOM 0 H VAL A 53 -7.172 -7.132 -0.376 1.00 0.00 H new ATOM 0 HA VAL A 53 -4.735 -5.914 0.948 1.00 0.00 H new ATOM 0 HB VAL A 53 -3.489 -7.585 -0.442 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -4.156 -9.638 0.781 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -4.143 -8.225 1.863 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -5.687 -8.862 1.249 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -4.748 -9.366 -1.626 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -6.281 -8.589 -1.164 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -5.159 -7.757 -2.267 1.00 0.00 H new ATOM 810 N ARG A 54 -4.195 -4.582 -1.090 1.00 0.00 N ATOM 811 CA ARG A 54 -4.065 -3.644 -2.241 1.00 0.00 C ATOM 812 C ARG A 54 -3.551 -4.397 -3.473 1.00 0.00 C ATOM 813 O ARG A 54 -2.694 -5.253 -3.373 1.00 0.00 O ATOM 814 CB ARG A 54 -3.049 -2.595 -1.788 1.00 0.00 C ATOM 815 CG ARG A 54 -3.493 -1.217 -2.279 1.00 0.00 C ATOM 816 CD ARG A 54 -2.357 -0.213 -2.084 1.00 0.00 C ATOM 817 NE ARG A 54 -2.416 0.159 -0.642 1.00 0.00 N ATOM 818 CZ ARG A 54 -3.152 1.167 -0.257 1.00 0.00 C ATOM 819 NH1 ARG A 54 -4.422 0.991 -0.009 1.00 0.00 N ATOM 820 NH2 ARG A 54 -2.618 2.350 -0.119 1.00 0.00 N ATOM 0 H ARG A 54 -3.513 -4.452 -0.343 1.00 0.00 H new ATOM 0 HA ARG A 54 -5.017 -3.191 -2.517 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -2.967 -2.597 -0.701 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -2.062 -2.834 -2.183 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -3.771 -1.267 -3.332 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -4.377 -0.892 -1.731 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -1.393 -0.653 -2.339 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -2.488 0.660 -2.723 1.00 0.00 H new ATOM 0 HE ARG A 54 -1.882 -0.374 0.044 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -4.839 0.066 -0.116 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -4.997 1.778 0.292 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -1.626 2.487 -0.312 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -3.193 3.137 0.182 1.00 0.00 H new ATOM 834 N VAL A 55 -4.073 -4.090 -4.630 1.00 0.00 N ATOM 835 CA VAL A 55 -3.616 -4.796 -5.865 1.00 0.00 C ATOM 836 C VAL A 55 -4.011 -3.997 -7.111 1.00 0.00 C ATOM 837 O VAL A 55 -4.990 -3.278 -7.116 1.00 0.00 O ATOM 838 CB VAL A 55 -4.337 -6.149 -5.849 1.00 0.00 C ATOM 839 CG1 VAL A 55 -3.611 -7.105 -4.901 1.00 0.00 C ATOM 840 CG2 VAL A 55 -5.781 -5.960 -5.375 1.00 0.00 C ATOM 0 H VAL A 55 -4.794 -3.383 -4.775 1.00 0.00 H new ATOM 0 HA VAL A 55 -2.533 -4.913 -5.890 1.00 0.00 H new ATOM 0 HB VAL A 55 -4.339 -6.566 -6.856 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -4.124 -8.066 -4.890 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -2.585 -7.245 -5.241 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -3.606 -6.685 -3.895 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -6.290 -6.924 -5.365 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -5.782 -5.539 -4.370 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -6.301 -5.282 -6.052 1.00 0.00 H new ATOM 850 N CYS A 56 -3.255 -4.120 -8.171 1.00 0.00 N ATOM 851 CA CYS A 56 -3.590 -3.368 -9.417 1.00 0.00 C ATOM 852 C CYS A 56 -4.859 -3.942 -10.055 1.00 0.00 C ATOM 853 O CYS A 56 -5.229 -5.075 -9.812 1.00 0.00 O ATOM 854 CB CYS A 56 -2.387 -3.566 -10.343 1.00 0.00 C ATOM 855 SG CYS A 56 -2.050 -5.334 -10.534 1.00 0.00 S ATOM 0 H CYS A 56 -2.423 -4.707 -8.228 1.00 0.00 H new ATOM 0 HA CYS A 56 -3.780 -2.313 -9.221 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -2.587 -3.117 -11.316 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -1.513 -3.061 -9.932 1.00 0.00 H new ATOM 0 HG CYS A 56 -1.029 -5.499 -11.322 1.00 0.00 H new ATOM 861 N ASP A 57 -5.530 -3.170 -10.865 1.00 0.00 N ATOM 862 CA ASP A 57 -6.776 -3.673 -11.515 1.00 0.00 C ATOM 863 C ASP A 57 -6.576 -5.102 -12.024 1.00 0.00 C ATOM 864 O ASP A 57 -7.456 -5.935 -11.926 1.00 0.00 O ATOM 865 CB ASP A 57 -7.041 -2.717 -12.682 1.00 0.00 C ATOM 866 CG ASP A 57 -5.725 -2.373 -13.385 1.00 0.00 C ATOM 867 OD1 ASP A 57 -5.341 -3.111 -14.278 1.00 0.00 O ATOM 868 OD2 ASP A 57 -5.126 -1.374 -13.020 1.00 0.00 O ATOM 0 H ASP A 57 -5.271 -2.213 -11.106 1.00 0.00 H new ATOM 0 HA ASP A 57 -7.614 -3.702 -10.818 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -7.732 -3.176 -13.389 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -7.517 -1.807 -12.317 1.00 0.00 H new ATOM 873 N ALA A 58 -5.425 -5.395 -12.566 1.00 0.00 N ATOM 874 CA ALA A 58 -5.174 -6.772 -13.080 1.00 0.00 C ATOM 875 C ALA A 58 -5.356 -7.795 -11.956 1.00 0.00 C ATOM 876 O ALA A 58 -6.241 -8.629 -12.000 1.00 0.00 O ATOM 877 CB ALA A 58 -3.723 -6.756 -13.558 1.00 0.00 C ATOM 0 H ALA A 58 -4.649 -4.742 -12.675 1.00 0.00 H new ATOM 0 HA ALA A 58 -5.864 -7.049 -13.878 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -3.459 -7.737 -13.953 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -3.606 -6.007 -14.341 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -3.067 -6.513 -12.722 1.00 0.00 H new ATOM 883 N CYS A 59 -4.530 -7.738 -10.949 1.00 0.00 N ATOM 884 CA CYS A 59 -4.659 -8.706 -9.823 1.00 0.00 C ATOM 885 C CYS A 59 -6.050 -8.600 -9.198 1.00 0.00 C ATOM 886 O CYS A 59 -6.712 -9.592 -8.959 1.00 0.00 O ATOM 887 CB CYS A 59 -3.587 -8.293 -8.817 1.00 0.00 C ATOM 888 SG CYS A 59 -2.012 -9.061 -9.268 1.00 0.00 S ATOM 0 H CYS A 59 -3.771 -7.063 -10.856 1.00 0.00 H new ATOM 0 HA CYS A 59 -4.532 -9.738 -10.149 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -3.484 -7.208 -8.803 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -3.879 -8.598 -7.812 1.00 0.00 H new ATOM 0 HG CYS A 59 -1.039 -8.440 -8.669 1.00 0.00 H new ATOM 894 N PHE A 60 -6.502 -7.404 -8.932 1.00 0.00 N ATOM 895 CA PHE A 60 -7.854 -7.242 -8.323 1.00 0.00 C ATOM 896 C PHE A 60 -8.863 -8.143 -9.038 1.00 0.00 C ATOM 897 O PHE A 60 -9.634 -8.844 -8.415 1.00 0.00 O ATOM 898 CB PHE A 60 -8.213 -5.769 -8.522 1.00 0.00 C ATOM 899 CG PHE A 60 -9.648 -5.550 -8.111 1.00 0.00 C ATOM 900 CD1 PHE A 60 -9.971 -5.388 -6.760 1.00 0.00 C ATOM 901 CD2 PHE A 60 -10.655 -5.512 -9.082 1.00 0.00 C ATOM 902 CE1 PHE A 60 -11.302 -5.187 -6.378 1.00 0.00 C ATOM 903 CE2 PHE A 60 -11.987 -5.311 -8.700 1.00 0.00 C ATOM 904 CZ PHE A 60 -12.310 -5.148 -7.348 1.00 0.00 C ATOM 0 H PHE A 60 -5.997 -6.536 -9.109 1.00 0.00 H new ATOM 0 HA PHE A 60 -7.867 -7.521 -7.269 1.00 0.00 H new ATOM 0 HB2 PHE A 60 -7.552 -5.137 -7.929 1.00 0.00 H new ATOM 0 HB3 PHE A 60 -8.073 -5.486 -9.565 1.00 0.00 H new ATOM 0 HD1 PHE A 60 -9.193 -5.418 -6.011 1.00 0.00 H new ATOM 0 HD2 PHE A 60 -10.405 -5.638 -10.125 1.00 0.00 H new ATOM 0 HE1 PHE A 60 -11.551 -5.062 -5.335 1.00 0.00 H new ATOM 0 HE2 PHE A 60 -12.765 -5.282 -9.449 1.00 0.00 H new ATOM 0 HZ PHE A 60 -13.337 -4.992 -7.053 1.00 0.00 H new ATOM 914 N ASN A 61 -8.860 -8.133 -10.346 1.00 0.00 N ATOM 915 CA ASN A 61 -9.818 -8.996 -11.099 1.00 0.00 C ATOM 916 C ASN A 61 -9.563 -10.467 -10.772 1.00 0.00 C ATOM 917 O ASN A 61 -10.480 -11.253 -10.648 1.00 0.00 O ATOM 918 CB ASN A 61 -9.529 -8.726 -12.575 1.00 0.00 C ATOM 919 CG ASN A 61 -9.632 -7.228 -12.860 1.00 0.00 C ATOM 920 OD1 ASN A 61 -10.274 -6.500 -12.129 1.00 0.00 O ATOM 921 ND2 ASN A 61 -9.020 -6.734 -13.902 1.00 0.00 N ATOM 0 H ASN A 61 -8.238 -7.567 -10.923 1.00 0.00 H new ATOM 0 HA ASN A 61 -10.855 -8.780 -10.842 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -8.533 -9.086 -12.831 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -10.236 -9.273 -13.199 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -9.080 -5.736 -14.103 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -8.481 -7.346 -14.515 1.00 0.00 H new ATOM 928 N ASP A 62 -8.323 -10.845 -10.630 1.00 0.00 N ATOM 929 CA ASP A 62 -8.014 -12.266 -10.309 1.00 0.00 C ATOM 930 C ASP A 62 -8.509 -12.595 -8.901 1.00 0.00 C ATOM 931 O ASP A 62 -8.948 -13.695 -8.626 1.00 0.00 O ATOM 932 CB ASP A 62 -6.491 -12.368 -10.382 1.00 0.00 C ATOM 933 CG ASP A 62 -6.100 -13.450 -11.391 1.00 0.00 C ATOM 934 OD1 ASP A 62 -6.112 -13.161 -12.575 1.00 0.00 O ATOM 935 OD2 ASP A 62 -5.798 -14.551 -10.961 1.00 0.00 O ATOM 0 H ASP A 62 -7.512 -10.233 -10.722 1.00 0.00 H new ATOM 0 HA ASP A 62 -8.497 -12.964 -10.992 1.00 0.00 H new ATOM 0 HB2 ASP A 62 -6.065 -11.409 -10.678 1.00 0.00 H new ATOM 0 HB3 ASP A 62 -6.084 -12.608 -9.400 1.00 0.00 H new ATOM 940 N LEU A 63 -8.447 -11.646 -8.007 1.00 0.00 N ATOM 941 CA LEU A 63 -8.919 -11.899 -6.616 1.00 0.00 C ATOM 942 C LEU A 63 -10.450 -11.937 -6.580 1.00 0.00 C ATOM 943 O LEU A 63 -11.044 -12.834 -6.016 1.00 0.00 O ATOM 944 CB LEU A 63 -8.392 -10.721 -5.797 1.00 0.00 C ATOM 945 CG LEU A 63 -6.865 -10.788 -5.729 1.00 0.00 C ATOM 946 CD1 LEU A 63 -6.283 -9.386 -5.920 1.00 0.00 C ATOM 947 CD2 LEU A 63 -6.444 -11.336 -4.364 1.00 0.00 C ATOM 0 H LEU A 63 -8.090 -10.706 -8.180 1.00 0.00 H new ATOM 0 HA LEU A 63 -8.567 -12.854 -6.226 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -8.705 -9.780 -6.250 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -8.813 -10.746 -4.792 1.00 0.00 H new ATOM 0 HG LEU A 63 -6.492 -11.443 -6.516 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -5.195 -9.434 -5.871 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -6.586 -8.995 -6.891 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -6.653 -8.728 -5.133 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -5.356 -11.385 -4.311 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -6.816 -10.679 -3.578 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -6.859 -12.335 -4.229 1.00 0.00 H new ATOM 959 N GLN A 64 -11.094 -10.973 -7.184 1.00 0.00 N ATOM 960 CA GLN A 64 -12.586 -10.963 -7.187 1.00 0.00 C ATOM 961 C GLN A 64 -13.110 -11.533 -8.506 1.00 0.00 C ATOM 962 O GLN A 64 -14.275 -11.412 -8.829 1.00 0.00 O ATOM 963 CB GLN A 64 -12.978 -9.492 -7.040 1.00 0.00 C ATOM 964 CG GLN A 64 -12.681 -8.746 -8.342 1.00 0.00 C ATOM 965 CD GLN A 64 -13.980 -8.172 -8.909 1.00 0.00 C ATOM 966 OE1 GLN A 64 -14.625 -7.360 -8.276 1.00 0.00 O ATOM 967 NE2 GLN A 64 -14.394 -8.561 -10.083 1.00 0.00 N ATOM 0 H GLN A 64 -10.653 -10.195 -7.674 1.00 0.00 H new ATOM 0 HA GLN A 64 -13.006 -11.573 -6.387 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -14.037 -9.411 -6.797 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -12.426 -9.039 -6.216 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -11.966 -7.944 -8.159 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -12.224 -9.422 -9.065 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -13.853 -9.243 -10.615 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -15.259 -8.183 -10.470 1.00 0.00 H new ATOM 976 N GLY A 65 -12.254 -12.153 -9.272 1.00 0.00 N ATOM 977 CA GLY A 65 -12.695 -12.732 -10.573 1.00 0.00 C ATOM 978 C GLY A 65 -13.408 -11.659 -11.397 1.00 0.00 C ATOM 979 O GLY A 65 -14.594 -11.468 -11.183 1.00 0.00 O ATOM 980 OXT GLY A 65 -12.757 -11.049 -12.228 1.00 0.00 O ATOM 0 H GLY A 65 -11.267 -12.284 -9.052 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -11.835 -13.115 -11.122 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -13.363 -13.575 -10.399 1.00 0.00 H new