USER MOD reduce.3.24.130724 H: found=0, std=0, add=413, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 414 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 54 SER OG : rot 180:sc= -0.102 USER MOD Set 1.2: A 55 THR OG1 : rot 180:sc= 0.133 USER MOD Single : A 8 SER OG : rot -179:sc= -0.131 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= -2.12! C(o=-2.1!,f=-2.6!) USER MOD Single : A 16 GLN : amide:sc= -1.36 K(o=-1.4,f=-5.4!) USER MOD Single : A 30 SER OG : rot 109:sc= 1.09 USER MOD Single : A 35 ASN : amide:sc= -1.17 K(o=-1.2,f=-5.6!) USER MOD Single : A 37 HIS : no HE2:sc= -8.74! C(o=-8.7!,f=-9.5!) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 TYR OH : rot -117:sc= -0.0489 USER MOD Single : A 57 GLN : amide:sc= -1.4 K(o=-1.4,f=-4.5!) USER MOD Single : A 60 THR OG1 : rot 54:sc= 1.29 USER MOD Single : A 61 THR OG1 : rot 180:sc= -0.549 USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 67 N ASP A 6 -9.008 -4.583 0.467 1.00 0.00 N ATOM 68 CA ASP A 6 -9.716 -4.092 1.643 1.00 0.00 C ATOM 69 C ASP A 6 -9.774 -2.592 1.580 1.00 0.00 C ATOM 70 O ASP A 6 -10.830 -1.969 1.655 1.00 0.00 O ATOM 71 CB ASP A 6 -9.063 -4.514 2.972 1.00 0.00 C ATOM 72 CG ASP A 6 -7.547 -4.442 2.972 1.00 0.00 C ATOM 73 OD1 ASP A 6 -6.995 -3.407 2.548 1.00 0.00 O ATOM 74 OD2 ASP A 6 -6.910 -5.417 3.413 1.00 0.00 O ATOM 0 HA ASP A 6 -10.712 -4.535 1.626 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -9.446 -3.877 3.770 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -9.367 -5.535 3.205 1.00 0.00 H new ATOM 79 N GLU A 7 -8.593 -2.060 1.425 1.00 0.00 N ATOM 80 CA GLU A 7 -8.352 -0.610 1.324 1.00 0.00 C ATOM 81 C GLU A 7 -6.868 -0.352 1.091 1.00 0.00 C ATOM 82 O GLU A 7 -6.106 -1.277 0.799 1.00 0.00 O ATOM 83 CB GLU A 7 -8.783 0.118 2.604 1.00 0.00 C ATOM 84 CG GLU A 7 -10.287 0.252 2.776 1.00 0.00 C ATOM 85 CD GLU A 7 -10.682 1.540 3.471 1.00 0.00 C ATOM 86 OE1 GLU A 7 -10.192 1.783 4.594 1.00 0.00 O ATOM 87 OE2 GLU A 7 -11.479 2.307 2.891 1.00 0.00 O ATOM 0 H GLU A 7 -7.741 -2.617 1.362 1.00 0.00 H new ATOM 0 HA GLU A 7 -8.941 -0.231 0.489 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -8.378 -0.415 3.464 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -8.339 1.114 2.608 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -10.766 0.210 1.798 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -10.660 -0.596 3.351 1.00 0.00 H new ATOM 94 N SER A 8 -6.459 0.903 1.233 1.00 0.00 N ATOM 95 CA SER A 8 -5.057 1.266 1.045 1.00 0.00 C ATOM 96 C SER A 8 -4.560 2.203 2.148 1.00 0.00 C ATOM 97 O SER A 8 -5.280 3.098 2.603 1.00 0.00 O ATOM 98 CB SER A 8 -4.861 1.924 -0.321 1.00 0.00 C ATOM 99 OG SER A 8 -3.532 2.381 -0.478 1.00 0.00 O ATOM 0 H SER A 8 -7.071 1.682 1.476 1.00 0.00 H new ATOM 0 HA SER A 8 -4.471 0.348 1.096 1.00 0.00 H new ATOM 0 HB2 SER A 8 -5.099 1.210 -1.110 1.00 0.00 H new ATOM 0 HB3 SER A 8 -5.552 2.760 -0.428 1.00 0.00 H new ATOM 0 HG SER A 8 -3.435 2.810 -1.354 1.00 0.00 H new ATOM 105 N PHE A 9 -3.312 1.996 2.562 1.00 0.00 N ATOM 106 CA PHE A 9 -2.695 2.821 3.589 1.00 0.00 C ATOM 107 C PHE A 9 -1.396 3.406 3.061 1.00 0.00 C ATOM 108 O PHE A 9 -0.579 2.697 2.465 1.00 0.00 O ATOM 109 CB PHE A 9 -2.435 2.009 4.858 1.00 0.00 C ATOM 110 CG PHE A 9 -1.443 0.901 4.672 1.00 0.00 C ATOM 111 CD1 PHE A 9 -1.817 -0.281 4.059 1.00 0.00 C ATOM 112 CD2 PHE A 9 -0.137 1.039 5.115 1.00 0.00 C ATOM 113 CE1 PHE A 9 -0.910 -1.306 3.890 1.00 0.00 C ATOM 114 CE2 PHE A 9 0.777 0.017 4.948 1.00 0.00 C ATOM 115 CZ PHE A 9 0.389 -1.158 4.335 1.00 0.00 C ATOM 0 H PHE A 9 -2.708 1.259 2.198 1.00 0.00 H new ATOM 0 HA PHE A 9 -3.378 3.632 3.843 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.076 2.678 5.640 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -3.377 1.586 5.208 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -2.831 -0.403 3.709 1.00 0.00 H new ATOM 0 HD2 PHE A 9 0.169 1.956 5.596 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -1.215 -2.224 3.410 1.00 0.00 H new ATOM 0 HE2 PHE A 9 1.792 0.137 5.296 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.100 -1.960 4.204 1.00 0.00 H new ATOM 125 N LEU A 10 -1.215 4.701 3.266 1.00 0.00 N ATOM 126 CA LEU A 10 -0.015 5.381 2.797 1.00 0.00 C ATOM 127 C LEU A 10 1.002 5.514 3.921 1.00 0.00 C ATOM 128 O LEU A 10 0.670 5.941 5.026 1.00 0.00 O ATOM 129 CB LEU A 10 -0.375 6.756 2.236 1.00 0.00 C ATOM 130 CG LEU A 10 0.130 7.018 0.817 1.00 0.00 C ATOM 131 CD1 LEU A 10 -0.869 7.869 0.045 1.00 0.00 C ATOM 132 CD2 LEU A 10 1.497 7.690 0.853 1.00 0.00 C ATOM 0 H LEU A 10 -1.880 5.302 3.752 1.00 0.00 H new ATOM 0 HA LEU A 10 0.433 4.785 2.002 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.459 6.866 2.247 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.030 7.521 2.898 1.00 0.00 H new ATOM 0 HG LEU A 10 0.233 6.062 0.304 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -0.494 8.046 -0.963 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.825 7.348 -0.010 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.004 8.823 0.554 1.00 0.00 H new ATOM 0 HD21 LEU A 10 1.841 7.869 -0.166 1.00 0.00 H new ATOM 0 HD22 LEU A 10 1.422 8.640 1.383 1.00 0.00 H new ATOM 0 HD23 LEU A 10 2.207 7.043 1.368 1.00 0.00 H new ATOM 144 N CYS A 11 2.241 5.142 3.627 1.00 0.00 N ATOM 145 CA CYS A 11 3.318 5.213 4.610 1.00 0.00 C ATOM 146 C CYS A 11 4.387 6.201 4.164 1.00 0.00 C ATOM 147 O CYS A 11 4.813 6.191 3.009 1.00 0.00 O ATOM 148 CB CYS A 11 3.930 3.828 4.827 1.00 0.00 C ATOM 149 SG CYS A 11 2.769 2.612 5.535 1.00 0.00 S ATOM 0 H CYS A 11 2.527 4.787 2.714 1.00 0.00 H new ATOM 0 HA CYS A 11 2.900 5.562 5.554 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.299 3.451 3.873 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.792 3.921 5.488 1.00 0.00 H new ATOM 154 N TYR A 12 4.807 7.062 5.083 1.00 0.00 N ATOM 155 CA TYR A 12 5.817 8.068 4.777 1.00 0.00 C ATOM 156 C TYR A 12 7.102 7.821 5.560 1.00 0.00 C ATOM 157 O TYR A 12 7.077 7.636 6.780 1.00 0.00 O ATOM 158 CB TYR A 12 5.286 9.470 5.091 1.00 0.00 C ATOM 159 CG TYR A 12 3.796 9.627 4.873 1.00 0.00 C ATOM 160 CD1 TYR A 12 2.886 9.205 5.834 1.00 0.00 C ATOM 161 CD2 TYR A 12 3.302 10.196 3.707 1.00 0.00 C ATOM 162 CE1 TYR A 12 1.525 9.347 5.638 1.00 0.00 C ATOM 163 CE2 TYR A 12 1.943 10.342 3.503 1.00 0.00 C ATOM 164 CZ TYR A 12 1.059 9.916 4.472 1.00 0.00 C ATOM 165 OH TYR A 12 -0.295 10.059 4.273 1.00 0.00 O ATOM 0 H TYR A 12 4.465 7.084 6.044 1.00 0.00 H new ATOM 0 HA TYR A 12 6.042 7.995 3.713 1.00 0.00 H new ATOM 0 HB2 TYR A 12 5.519 9.712 6.128 1.00 0.00 H new ATOM 0 HB3 TYR A 12 5.812 10.194 4.469 1.00 0.00 H new ATOM 0 HD1 TYR A 12 3.248 8.759 6.749 1.00 0.00 H new ATOM 0 HD2 TYR A 12 3.992 10.530 2.946 1.00 0.00 H new ATOM 0 HE1 TYR A 12 0.830 9.014 6.395 1.00 0.00 H new ATOM 0 HE2 TYR A 12 1.575 10.787 2.590 1.00 0.00 H new ATOM 0 HH TYR A 12 -0.455 10.479 3.402 1.00 0.00 H new ATOM 175 N GLN A 13 8.223 7.837 4.845 1.00 0.00 N ATOM 176 CA GLN A 13 9.531 7.636 5.454 1.00 0.00 C ATOM 177 C GLN A 13 10.449 8.795 5.082 1.00 0.00 C ATOM 178 O GLN A 13 10.309 9.385 4.010 1.00 0.00 O ATOM 179 CB GLN A 13 10.153 6.306 5.004 1.00 0.00 C ATOM 180 CG GLN A 13 9.489 5.686 3.783 1.00 0.00 C ATOM 181 CD GLN A 13 8.127 5.097 4.096 1.00 0.00 C ATOM 182 OE1 GLN A 13 7.896 4.586 5.191 1.00 0.00 O ATOM 183 NE2 GLN A 13 7.218 5.164 3.130 1.00 0.00 N ATOM 0 H GLN A 13 8.250 7.988 3.837 1.00 0.00 H new ATOM 0 HA GLN A 13 9.407 7.600 6.536 1.00 0.00 H new ATOM 0 HB2 GLN A 13 11.209 6.467 4.786 1.00 0.00 H new ATOM 0 HB3 GLN A 13 10.103 5.597 5.830 1.00 0.00 H new ATOM 0 HG2 GLN A 13 9.383 6.444 3.007 1.00 0.00 H new ATOM 0 HG3 GLN A 13 10.134 4.906 3.380 1.00 0.00 H new ATOM 0 HE21 GLN A 13 7.454 5.597 2.237 1.00 0.00 H new ATOM 0 HE22 GLN A 13 6.284 4.782 3.281 1.00 0.00 H new ATOM 192 N PRO A 14 11.404 9.140 5.959 1.00 0.00 N ATOM 193 CA PRO A 14 12.344 10.242 5.715 1.00 0.00 C ATOM 194 C PRO A 14 13.184 10.054 4.450 1.00 0.00 C ATOM 195 O PRO A 14 14.074 10.858 4.170 1.00 0.00 O ATOM 196 CB PRO A 14 13.246 10.235 6.958 1.00 0.00 C ATOM 197 CG PRO A 14 13.056 8.890 7.573 1.00 0.00 C ATOM 198 CD PRO A 14 11.646 8.490 7.257 1.00 0.00 C ATOM 0 HA PRO A 14 11.813 11.181 5.556 1.00 0.00 H new ATOM 0 HB2 PRO A 14 14.289 10.401 6.688 1.00 0.00 H new ATOM 0 HB3 PRO A 14 12.966 11.028 7.652 1.00 0.00 H new ATOM 0 HG2 PRO A 14 13.767 8.171 7.166 1.00 0.00 H new ATOM 0 HG3 PRO A 14 13.220 8.926 8.650 1.00 0.00 H new ATOM 0 HD2 PRO A 14 11.538 7.407 7.193 1.00 0.00 H new ATOM 0 HD3 PRO A 14 10.947 8.836 8.019 1.00 0.00 H new ATOM 206 N ASP A 15 12.911 8.996 3.688 1.00 0.00 N ATOM 207 CA ASP A 15 13.664 8.732 2.465 1.00 0.00 C ATOM 208 C ASP A 15 12.770 8.777 1.225 1.00 0.00 C ATOM 209 O ASP A 15 13.235 9.109 0.136 1.00 0.00 O ATOM 210 CB ASP A 15 14.353 7.370 2.555 1.00 0.00 C ATOM 211 CG ASP A 15 15.734 7.459 3.174 1.00 0.00 C ATOM 212 OD1 ASP A 15 16.589 8.179 2.617 1.00 0.00 O ATOM 213 OD2 ASP A 15 15.961 6.809 4.216 1.00 0.00 O ATOM 0 H ASP A 15 12.181 8.314 3.894 1.00 0.00 H new ATOM 0 HA ASP A 15 14.414 9.517 2.366 1.00 0.00 H new ATOM 0 HB2 ASP A 15 13.736 6.693 3.146 1.00 0.00 H new ATOM 0 HB3 ASP A 15 14.433 6.940 1.557 1.00 0.00 H new ATOM 218 N GLN A 16 11.494 8.428 1.385 1.00 0.00 N ATOM 219 CA GLN A 16 10.562 8.420 0.250 1.00 0.00 C ATOM 220 C GLN A 16 9.130 8.172 0.724 1.00 0.00 C ATOM 221 O GLN A 16 8.844 8.237 1.919 1.00 0.00 O ATOM 222 CB GLN A 16 10.976 7.330 -0.747 1.00 0.00 C ATOM 223 CG GLN A 16 11.662 7.863 -1.996 1.00 0.00 C ATOM 224 CD GLN A 16 11.749 6.824 -3.097 1.00 0.00 C ATOM 225 OE1 GLN A 16 11.546 7.129 -4.273 1.00 0.00 O ATOM 226 NE2 GLN A 16 12.054 5.588 -2.721 1.00 0.00 N ATOM 0 H GLN A 16 11.082 8.150 2.276 1.00 0.00 H new ATOM 0 HA GLN A 16 10.598 9.395 -0.237 1.00 0.00 H new ATOM 0 HB2 GLN A 16 11.646 6.630 -0.247 1.00 0.00 H new ATOM 0 HB3 GLN A 16 10.091 6.767 -1.043 1.00 0.00 H new ATOM 0 HG2 GLN A 16 11.117 8.733 -2.363 1.00 0.00 H new ATOM 0 HG3 GLN A 16 12.666 8.201 -1.739 1.00 0.00 H new ATOM 0 HE21 GLN A 16 12.214 5.380 -1.735 1.00 0.00 H new ATOM 0 HE22 GLN A 16 12.128 4.847 -3.418 1.00 0.00 H new ATOM 235 N VAL A 17 8.235 7.881 -0.218 1.00 0.00 N ATOM 236 CA VAL A 17 6.837 7.612 0.110 1.00 0.00 C ATOM 237 C VAL A 17 6.409 6.268 -0.470 1.00 0.00 C ATOM 238 O VAL A 17 6.867 5.876 -1.543 1.00 0.00 O ATOM 239 CB VAL A 17 5.903 8.721 -0.423 1.00 0.00 C ATOM 240 CG1 VAL A 17 5.633 9.755 0.658 1.00 0.00 C ATOM 241 CG2 VAL A 17 6.495 9.378 -1.662 1.00 0.00 C ATOM 0 H VAL A 17 8.453 7.826 -1.213 1.00 0.00 H new ATOM 0 HA VAL A 17 6.755 7.588 1.197 1.00 0.00 H new ATOM 0 HB VAL A 17 4.955 8.263 -0.705 1.00 0.00 H new ATOM 0 HG11 VAL A 17 4.973 10.529 0.265 1.00 0.00 H new ATOM 0 HG12 VAL A 17 5.158 9.273 1.512 1.00 0.00 H new ATOM 0 HG13 VAL A 17 6.574 10.206 0.973 1.00 0.00 H new ATOM 0 HG21 VAL A 17 5.820 10.156 -2.019 1.00 0.00 H new ATOM 0 HG22 VAL A 17 7.459 9.821 -1.413 1.00 0.00 H new ATOM 0 HG23 VAL A 17 6.630 8.629 -2.442 1.00 0.00 H new ATOM 251 N CYS A 18 5.546 5.550 0.245 1.00 0.00 N ATOM 252 CA CYS A 18 5.093 4.241 -0.225 1.00 0.00 C ATOM 253 C CYS A 18 3.639 3.969 0.147 1.00 0.00 C ATOM 254 O CYS A 18 3.165 4.385 1.203 1.00 0.00 O ATOM 255 CB CYS A 18 5.990 3.141 0.344 1.00 0.00 C ATOM 256 SG CYS A 18 7.705 3.193 -0.275 1.00 0.00 S ATOM 0 H CYS A 18 5.151 5.845 1.138 1.00 0.00 H new ATOM 0 HA CYS A 18 5.159 4.244 -1.313 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.004 3.223 1.431 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.556 2.171 0.103 1.00 0.00 H new ATOM 261 N CYS A 19 2.941 3.260 -0.738 1.00 0.00 N ATOM 262 CA CYS A 19 1.537 2.915 -0.518 1.00 0.00 C ATOM 263 C CYS A 19 1.330 1.412 -0.681 1.00 0.00 C ATOM 264 O CYS A 19 2.062 0.758 -1.422 1.00 0.00 O ATOM 265 CB CYS A 19 0.655 3.665 -1.519 1.00 0.00 C ATOM 266 SG CYS A 19 -1.018 2.974 -1.728 1.00 0.00 S ATOM 0 H CYS A 19 3.326 2.912 -1.616 1.00 0.00 H new ATOM 0 HA CYS A 19 1.261 3.203 0.496 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.567 4.703 -1.198 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.154 3.672 -2.488 1.00 0.00 H new ATOM 271 N PHE A 20 0.322 0.867 -0.006 1.00 0.00 N ATOM 272 CA PHE A 20 0.038 -0.562 -0.125 1.00 0.00 C ATOM 273 C PHE A 20 -1.452 -0.845 -0.080 1.00 0.00 C ATOM 274 O PHE A 20 -2.179 -0.318 0.763 1.00 0.00 O ATOM 275 CB PHE A 20 0.731 -1.397 0.964 1.00 0.00 C ATOM 276 CG PHE A 20 1.984 -0.796 1.550 1.00 0.00 C ATOM 277 CD1 PHE A 20 1.998 0.477 2.101 1.00 0.00 C ATOM 278 CD2 PHE A 20 3.159 -1.530 1.550 1.00 0.00 C ATOM 279 CE1 PHE A 20 3.161 0.999 2.635 1.00 0.00 C ATOM 280 CE2 PHE A 20 4.322 -1.011 2.082 1.00 0.00 C ATOM 281 CZ PHE A 20 4.323 0.255 2.624 1.00 0.00 C ATOM 0 H PHE A 20 -0.301 1.380 0.618 1.00 0.00 H new ATOM 0 HA PHE A 20 0.437 -0.856 -1.096 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.020 -1.569 1.772 1.00 0.00 H new ATOM 0 HB3 PHE A 20 0.979 -2.372 0.545 1.00 0.00 H new ATOM 0 HD1 PHE A 20 1.092 1.065 2.113 1.00 0.00 H new ATOM 0 HD2 PHE A 20 3.165 -2.524 1.127 1.00 0.00 H new ATOM 0 HE1 PHE A 20 3.160 1.991 3.062 1.00 0.00 H new ATOM 0 HE2 PHE A 20 5.229 -1.597 2.073 1.00 0.00 H new ATOM 0 HZ PHE A 20 5.232 0.665 3.040 1.00 0.00 H new ATOM 291 N ILE A 21 -1.889 -1.704 -0.989 1.00 0.00 N ATOM 292 CA ILE A 21 -3.289 -2.100 -1.064 1.00 0.00 C ATOM 293 C ILE A 21 -3.469 -3.509 -0.508 1.00 0.00 C ATOM 294 O ILE A 21 -3.029 -4.479 -1.127 1.00 0.00 O ATOM 295 CB ILE A 21 -3.799 -2.046 -2.523 1.00 0.00 C ATOM 296 CG1 ILE A 21 -4.071 -0.599 -2.934 1.00 0.00 C ATOM 297 CG2 ILE A 21 -5.054 -2.887 -2.700 1.00 0.00 C ATOM 298 CD1 ILE A 21 -4.373 -0.438 -4.407 1.00 0.00 C ATOM 0 H ILE A 21 -1.291 -2.143 -1.689 1.00 0.00 H new ATOM 0 HA ILE A 21 -3.871 -1.400 -0.465 1.00 0.00 H new ATOM 0 HB ILE A 21 -3.023 -2.460 -3.167 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -4.912 -0.217 -2.355 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -3.205 0.012 -2.680 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -5.388 -2.829 -3.736 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.835 -3.924 -2.447 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -5.839 -2.511 -2.044 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -4.556 0.614 -4.628 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -3.524 -0.790 -4.993 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -5.257 -1.022 -4.663 1.00 0.00 H new ATOM 310 N CYS A 22 -4.120 -3.633 0.655 1.00 0.00 N ATOM 311 CA CYS A 22 -4.341 -4.958 1.233 1.00 0.00 C ATOM 312 C CYS A 22 -5.792 -5.424 0.942 1.00 0.00 C ATOM 313 O CYS A 22 -6.604 -4.624 0.459 1.00 0.00 O ATOM 314 CB CYS A 22 -4.068 -4.988 2.739 1.00 0.00 C ATOM 315 SG CYS A 22 -2.368 -4.490 3.167 1.00 0.00 S ATOM 0 H CYS A 22 -4.492 -2.855 1.199 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.634 -5.642 0.765 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.772 -4.326 3.243 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.251 -5.994 3.116 1.00 0.00 H new ATOM 320 N ARG A 23 -6.121 -6.696 1.269 1.00 0.00 N ATOM 321 CA ARG A 23 -7.457 -7.281 1.079 1.00 0.00 C ATOM 322 C ARG A 23 -7.636 -8.300 2.189 1.00 0.00 C ATOM 323 O ARG A 23 -7.997 -9.459 1.949 1.00 0.00 O ATOM 324 CB ARG A 23 -7.608 -7.996 -0.263 1.00 0.00 C ATOM 325 CG ARG A 23 -6.352 -8.668 -0.731 1.00 0.00 C ATOM 326 CD ARG A 23 -5.384 -7.641 -1.266 1.00 0.00 C ATOM 327 NE ARG A 23 -5.845 -7.064 -2.524 1.00 0.00 N ATOM 328 CZ ARG A 23 -6.046 -7.780 -3.629 1.00 0.00 C ATOM 329 NH1 ARG A 23 -5.860 -9.098 -3.621 1.00 0.00 N ATOM 330 NH2 ARG A 23 -6.441 -7.181 -4.744 1.00 0.00 N ATOM 0 H ARG A 23 -5.452 -7.349 1.678 1.00 0.00 H new ATOM 0 HA ARG A 23 -8.200 -6.484 1.098 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -8.400 -8.741 -0.181 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -7.926 -7.275 -1.016 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -5.895 -9.216 0.093 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -6.587 -9.397 -1.507 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -5.252 -6.848 -0.530 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -4.408 -8.104 -1.415 1.00 0.00 H new ATOM 0 HE ARG A 23 -6.023 -6.060 -2.559 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -5.562 -9.566 -2.765 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -6.016 -9.640 -4.471 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -6.591 -6.172 -4.755 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -6.595 -7.729 -5.590 1.00 0.00 H new ATOM 344 N GLY A 24 -7.296 -7.870 3.398 1.00 0.00 N ATOM 345 CA GLY A 24 -7.391 -8.734 4.553 1.00 0.00 C ATOM 346 C GLY A 24 -6.118 -8.800 5.370 1.00 0.00 C ATOM 347 O GLY A 24 -5.836 -9.831 5.975 1.00 0.00 O ATOM 0 H GLY A 24 -6.954 -6.930 3.597 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -8.204 -8.386 5.190 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -7.653 -9.739 4.223 1.00 0.00 H new ATOM 351 N ALA A 25 -5.333 -7.721 5.403 1.00 0.00 N ATOM 352 CA ALA A 25 -4.093 -7.749 6.171 1.00 0.00 C ATOM 353 C ALA A 25 -4.035 -6.636 7.221 1.00 0.00 C ATOM 354 O ALA A 25 -5.052 -6.013 7.527 1.00 0.00 O ATOM 355 CB ALA A 25 -2.916 -7.657 5.227 1.00 0.00 C ATOM 0 H ALA A 25 -5.527 -6.843 4.922 1.00 0.00 H new ATOM 0 HA ALA A 25 -4.054 -8.693 6.715 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -1.988 -7.678 5.799 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -2.936 -8.501 4.537 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -2.974 -6.726 4.663 1.00 0.00 H new ATOM 361 N ALA A 26 -2.838 -6.382 7.776 1.00 0.00 N ATOM 362 CA ALA A 26 -2.677 -5.340 8.784 1.00 0.00 C ATOM 363 C ALA A 26 -1.582 -4.361 8.374 1.00 0.00 C ATOM 364 O ALA A 26 -0.399 -4.636 8.560 1.00 0.00 O ATOM 365 CB ALA A 26 -2.355 -5.962 10.135 1.00 0.00 C ATOM 0 H ALA A 26 -1.981 -6.882 7.542 1.00 0.00 H new ATOM 0 HA ALA A 26 -3.614 -4.790 8.866 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -2.237 -5.174 10.879 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -3.167 -6.625 10.433 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -1.430 -6.533 10.061 1.00 0.00 H new ATOM 371 N PRO A 27 -1.965 -3.199 7.807 1.00 0.00 N ATOM 372 CA PRO A 27 -1.024 -2.170 7.361 1.00 0.00 C ATOM 373 C PRO A 27 0.241 -2.094 8.210 1.00 0.00 C ATOM 374 O PRO A 27 0.290 -1.370 9.204 1.00 0.00 O ATOM 375 CB PRO A 27 -1.852 -0.902 7.518 1.00 0.00 C ATOM 376 CG PRO A 27 -3.245 -1.325 7.181 1.00 0.00 C ATOM 377 CD PRO A 27 -3.359 -2.787 7.553 1.00 0.00 C ATOM 0 HA PRO A 27 -0.651 -2.358 6.354 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -1.790 -0.510 8.533 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -1.503 -0.114 6.850 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -3.974 -0.728 7.730 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -3.448 -1.179 6.120 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -3.984 -2.927 8.435 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -3.808 -3.370 6.749 1.00 0.00 H new ATOM 385 N LEU A 28 1.265 -2.846 7.812 1.00 0.00 N ATOM 386 CA LEU A 28 2.528 -2.852 8.550 1.00 0.00 C ATOM 387 C LEU A 28 3.558 -1.932 7.890 1.00 0.00 C ATOM 388 O LEU A 28 3.889 -2.103 6.717 1.00 0.00 O ATOM 389 CB LEU A 28 3.085 -4.274 8.640 1.00 0.00 C ATOM 390 CG LEU A 28 4.118 -4.494 9.747 1.00 0.00 C ATOM 391 CD1 LEU A 28 3.428 -4.781 11.071 1.00 0.00 C ATOM 392 CD2 LEU A 28 5.060 -5.629 9.377 1.00 0.00 C ATOM 0 H LEU A 28 1.247 -3.453 6.992 1.00 0.00 H new ATOM 0 HA LEU A 28 2.329 -2.480 9.555 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.256 -4.964 8.795 1.00 0.00 H new ATOM 0 HB3 LEU A 28 3.539 -4.532 7.683 1.00 0.00 H new ATOM 0 HG LEU A 28 4.705 -3.582 9.858 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.178 -4.935 11.847 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.794 -3.936 11.342 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.816 -5.678 10.975 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.788 -5.772 10.175 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.488 -6.546 9.239 1.00 0.00 H new ATOM 0 HD23 LEU A 28 5.580 -5.383 8.451 1.00 0.00 H new ATOM 404 N PRO A 29 4.083 -0.941 8.639 1.00 0.00 N ATOM 405 CA PRO A 29 5.081 0.000 8.115 1.00 0.00 C ATOM 406 C PRO A 29 6.449 -0.652 7.940 1.00 0.00 C ATOM 407 O PRO A 29 6.582 -1.871 8.051 1.00 0.00 O ATOM 408 CB PRO A 29 5.139 1.086 9.189 1.00 0.00 C ATOM 409 CG PRO A 29 4.750 0.391 10.447 1.00 0.00 C ATOM 410 CD PRO A 29 3.750 -0.662 10.050 1.00 0.00 C ATOM 0 HA PRO A 29 4.814 0.374 7.127 1.00 0.00 H new ATOM 0 HB2 PRO A 29 6.138 1.515 9.266 1.00 0.00 H new ATOM 0 HB3 PRO A 29 4.457 1.905 8.962 1.00 0.00 H new ATOM 0 HG2 PRO A 29 5.619 -0.058 10.929 1.00 0.00 H new ATOM 0 HG3 PRO A 29 4.316 1.091 11.161 1.00 0.00 H new ATOM 0 HD2 PRO A 29 3.841 -1.555 10.668 1.00 0.00 H new ATOM 0 HD3 PRO A 29 2.726 -0.304 10.157 1.00 0.00 H new ATOM 418 N SER A 30 7.464 0.162 7.661 1.00 0.00 N ATOM 419 CA SER A 30 8.817 -0.357 7.467 1.00 0.00 C ATOM 420 C SER A 30 9.880 0.667 7.905 1.00 0.00 C ATOM 421 O SER A 30 10.768 0.330 8.689 1.00 0.00 O ATOM 422 CB SER A 30 9.031 -0.720 5.997 1.00 0.00 C ATOM 423 OG SER A 30 8.614 0.333 5.145 1.00 0.00 O ATOM 0 H SER A 30 7.378 1.174 7.565 1.00 0.00 H new ATOM 0 HA SER A 30 8.925 -1.248 8.086 1.00 0.00 H new ATOM 0 HB2 SER A 30 10.085 -0.937 5.823 1.00 0.00 H new ATOM 0 HB3 SER A 30 8.475 -1.627 5.759 1.00 0.00 H new ATOM 0 HG SER A 30 9.400 0.758 4.742 1.00 0.00 H new ATOM 429 N GLU A 31 9.814 1.917 7.393 1.00 0.00 N ATOM 430 CA GLU A 31 10.809 2.925 7.758 1.00 0.00 C ATOM 431 C GLU A 31 10.156 4.262 8.109 1.00 0.00 C ATOM 432 O GLU A 31 10.752 5.320 7.908 1.00 0.00 O ATOM 433 CB GLU A 31 11.795 3.124 6.605 1.00 0.00 C ATOM 434 CG GLU A 31 11.130 3.169 5.238 1.00 0.00 C ATOM 435 CD GLU A 31 11.619 2.072 4.312 1.00 0.00 C ATOM 436 OE1 GLU A 31 11.201 0.910 4.496 1.00 0.00 O ATOM 437 OE2 GLU A 31 12.421 2.376 3.404 1.00 0.00 O ATOM 0 H GLU A 31 9.097 2.237 6.742 1.00 0.00 H new ATOM 0 HA GLU A 31 11.337 2.565 8.641 1.00 0.00 H new ATOM 0 HB2 GLU A 31 12.344 4.052 6.764 1.00 0.00 H new ATOM 0 HB3 GLU A 31 12.525 2.315 6.618 1.00 0.00 H new ATOM 0 HG2 GLU A 31 10.051 3.081 5.361 1.00 0.00 H new ATOM 0 HG3 GLU A 31 11.320 4.139 4.778 1.00 0.00 H new ATOM 444 N GLY A 32 8.937 4.216 8.642 1.00 0.00 N ATOM 445 CA GLY A 32 8.248 5.450 9.014 1.00 0.00 C ATOM 446 C GLY A 32 6.861 5.192 9.565 1.00 0.00 C ATOM 447 O GLY A 32 6.630 4.179 10.225 1.00 0.00 O ATOM 0 H GLY A 32 8.415 3.358 8.823 1.00 0.00 H new ATOM 0 HA2 GLY A 32 8.839 5.983 9.759 1.00 0.00 H new ATOM 0 HA3 GLY A 32 8.175 6.099 8.142 1.00 0.00 H new ATOM 451 N GLU A 33 5.931 6.104 9.296 1.00 0.00 N ATOM 452 CA GLU A 33 4.560 5.947 9.779 1.00 0.00 C ATOM 453 C GLU A 33 3.592 5.812 8.599 1.00 0.00 C ATOM 454 O GLU A 33 4.032 5.656 7.460 1.00 0.00 O ATOM 455 CB GLU A 33 4.161 7.135 10.657 1.00 0.00 C ATOM 456 CG GLU A 33 4.163 8.464 9.920 1.00 0.00 C ATOM 457 CD GLU A 33 5.362 9.323 10.272 1.00 0.00 C ATOM 458 OE1 GLU A 33 6.502 8.824 10.165 1.00 0.00 O ATOM 459 OE2 GLU A 33 5.161 10.496 10.653 1.00 0.00 O ATOM 0 H GLU A 33 6.097 6.951 8.752 1.00 0.00 H new ATOM 0 HA GLU A 33 4.508 5.039 10.380 1.00 0.00 H new ATOM 0 HB2 GLU A 33 3.166 6.957 11.065 1.00 0.00 H new ATOM 0 HB3 GLU A 33 4.846 7.197 11.503 1.00 0.00 H new ATOM 0 HG2 GLU A 33 4.155 8.280 8.846 1.00 0.00 H new ATOM 0 HG3 GLU A 33 3.249 9.008 10.157 1.00 0.00 H new ATOM 466 N CYS A 34 2.274 5.870 8.855 1.00 0.00 N ATOM 467 CA CYS A 34 1.291 5.745 7.773 1.00 0.00 C ATOM 468 C CYS A 34 -0.034 6.400 8.148 1.00 0.00 C ATOM 469 O CYS A 34 -0.277 6.720 9.312 1.00 0.00 O ATOM 470 CB CYS A 34 1.047 4.269 7.421 1.00 0.00 C ATOM 471 SG CYS A 34 2.534 3.210 7.461 1.00 0.00 S ATOM 0 H CYS A 34 1.873 6.000 9.784 1.00 0.00 H new ATOM 0 HA CYS A 34 1.703 6.258 6.904 1.00 0.00 H new ATOM 0 HB2 CYS A 34 0.311 3.863 8.115 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.609 4.216 6.424 1.00 0.00 H new ATOM 476 N ASN A 35 -0.889 6.590 7.146 1.00 0.00 N ATOM 477 CA ASN A 35 -2.200 7.203 7.354 1.00 0.00 C ATOM 478 C ASN A 35 -3.248 6.544 6.459 1.00 0.00 C ATOM 479 O ASN A 35 -2.911 5.776 5.558 1.00 0.00 O ATOM 480 CB ASN A 35 -2.134 8.705 7.066 1.00 0.00 C ATOM 481 CG ASN A 35 -2.112 9.537 8.334 1.00 0.00 C ATOM 482 OD1 ASN A 35 -3.026 9.463 9.154 1.00 0.00 O ATOM 483 ND2 ASN A 35 -1.063 10.334 8.500 1.00 0.00 N ATOM 0 H ASN A 35 -0.697 6.328 6.179 1.00 0.00 H new ATOM 0 HA ASN A 35 -2.488 7.055 8.395 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -1.242 8.920 6.478 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -2.993 8.994 6.460 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -0.992 10.917 9.334 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -0.328 10.363 7.794 1.00 0.00 H new ATOM 490 N PRO A 36 -4.540 6.831 6.699 1.00 0.00 N ATOM 491 CA PRO A 36 -5.635 6.258 5.910 1.00 0.00 C ATOM 492 C PRO A 36 -5.725 6.855 4.508 1.00 0.00 C ATOM 493 O PRO A 36 -5.639 8.070 4.333 1.00 0.00 O ATOM 494 CB PRO A 36 -6.879 6.617 6.724 1.00 0.00 C ATOM 495 CG PRO A 36 -6.503 7.855 7.461 1.00 0.00 C ATOM 496 CD PRO A 36 -5.032 7.733 7.758 1.00 0.00 C ATOM 0 HA PRO A 36 -5.503 5.188 5.750 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -7.740 6.787 6.078 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -7.149 5.814 7.410 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -6.707 8.742 6.862 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -7.080 7.951 8.381 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -4.534 8.702 7.723 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -4.856 7.320 8.751 1.00 0.00 H new ATOM 504 N HIS A 37 -5.901 5.990 3.513 1.00 0.00 N ATOM 505 CA HIS A 37 -6.006 6.426 2.120 1.00 0.00 C ATOM 506 C HIS A 37 -6.733 5.361 1.301 1.00 0.00 C ATOM 507 O HIS A 37 -6.116 4.417 0.815 1.00 0.00 O ATOM 508 CB HIS A 37 -4.612 6.692 1.544 1.00 0.00 C ATOM 509 CG HIS A 37 -4.625 7.504 0.288 1.00 0.00 C ATOM 510 ND1 HIS A 37 -5.529 8.518 0.056 1.00 0.00 N ATOM 511 CD2 HIS A 37 -3.826 7.458 -0.803 1.00 0.00 C ATOM 512 CE1 HIS A 37 -5.286 9.060 -1.124 1.00 0.00 C ATOM 513 NE2 HIS A 37 -4.255 8.437 -1.666 1.00 0.00 N ATOM 0 H HIS A 37 -5.974 4.981 3.644 1.00 0.00 H new ATOM 0 HA HIS A 37 -6.577 7.353 2.075 1.00 0.00 H new ATOM 0 HB2 HIS A 37 -4.011 7.208 2.293 1.00 0.00 H new ATOM 0 HB3 HIS A 37 -4.123 5.738 1.345 1.00 0.00 H new ATOM 0 HD1 HIS A 37 -6.270 8.805 0.695 1.00 0.00 H new ATOM 0 HD2 HIS A 37 -3.003 6.778 -0.965 1.00 0.00 H new ATOM 0 HE1 HIS A 37 -5.837 9.875 -1.570 1.00 0.00 H new ATOM 522 N PRO A 38 -8.066 5.494 1.160 1.00 0.00 N ATOM 523 CA PRO A 38 -8.907 4.547 0.431 1.00 0.00 C ATOM 524 C PRO A 38 -8.194 3.802 -0.706 1.00 0.00 C ATOM 525 O PRO A 38 -7.718 2.681 -0.503 1.00 0.00 O ATOM 526 CB PRO A 38 -10.018 5.455 -0.086 1.00 0.00 C ATOM 527 CG PRO A 38 -10.214 6.451 1.011 1.00 0.00 C ATOM 528 CD PRO A 38 -8.883 6.588 1.723 1.00 0.00 C ATOM 0 HA PRO A 38 -9.245 3.724 1.061 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -9.734 5.941 -1.020 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -10.932 4.894 -0.284 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -10.537 7.411 0.608 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -10.989 6.118 1.701 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -8.429 7.562 1.538 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -8.995 6.488 2.803 1.00 0.00 H new ATOM 536 N THR A 39 -8.144 4.403 -1.899 1.00 0.00 N ATOM 537 CA THR A 39 -7.513 3.760 -3.056 1.00 0.00 C ATOM 538 C THR A 39 -7.192 4.784 -4.166 1.00 0.00 C ATOM 539 O THR A 39 -7.637 4.611 -5.301 1.00 0.00 O ATOM 540 CB THR A 39 -8.462 2.700 -3.620 1.00 0.00 C ATOM 541 OG1 THR A 39 -9.785 3.201 -3.695 1.00 0.00 O ATOM 542 CG2 THR A 39 -8.499 1.429 -2.799 1.00 0.00 C ATOM 0 H THR A 39 -8.530 5.328 -2.088 1.00 0.00 H new ATOM 0 HA THR A 39 -6.579 3.306 -2.725 1.00 0.00 H new ATOM 0 HB THR A 39 -8.072 2.462 -4.610 1.00 0.00 H new ATOM 0 HG1 THR A 39 -10.376 2.510 -4.059 1.00 0.00 H new ATOM 0 HG21 THR A 39 -9.191 0.721 -3.255 1.00 0.00 H new ATOM 0 HG22 THR A 39 -7.502 0.990 -2.763 1.00 0.00 H new ATOM 0 HG23 THR A 39 -8.830 1.659 -1.787 1.00 0.00 H new ATOM 550 N ALA A 40 -6.431 5.853 -3.854 1.00 0.00 N ATOM 551 CA ALA A 40 -6.091 6.873 -4.872 1.00 0.00 C ATOM 552 C ALA A 40 -5.692 6.236 -6.207 1.00 0.00 C ATOM 553 O ALA A 40 -5.463 5.031 -6.288 1.00 0.00 O ATOM 554 CB ALA A 40 -4.970 7.766 -4.364 1.00 0.00 C ATOM 0 H ALA A 40 -6.046 6.032 -2.926 1.00 0.00 H new ATOM 0 HA ALA A 40 -6.983 7.474 -5.047 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -4.728 8.512 -5.121 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -5.289 8.266 -3.450 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -4.088 7.160 -4.157 1.00 0.00 H new ATOM 560 N PRO A 41 -5.626 7.049 -7.279 1.00 0.00 N ATOM 561 CA PRO A 41 -5.280 6.576 -8.630 1.00 0.00 C ATOM 562 C PRO A 41 -3.933 5.857 -8.711 1.00 0.00 C ATOM 563 O PRO A 41 -3.838 4.789 -9.308 1.00 0.00 O ATOM 564 CB PRO A 41 -5.238 7.863 -9.459 1.00 0.00 C ATOM 565 CG PRO A 41 -6.099 8.823 -8.716 1.00 0.00 C ATOM 566 CD PRO A 41 -5.911 8.496 -7.263 1.00 0.00 C ATOM 0 HA PRO A 41 -6.001 5.836 -8.976 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -4.219 8.238 -9.555 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -5.613 7.695 -10.469 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -5.809 9.853 -8.926 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -7.144 8.720 -9.009 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -5.090 9.064 -6.825 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -6.803 8.725 -6.680 1.00 0.00 H new ATOM 574 N TRP A 42 -2.899 6.446 -8.118 1.00 0.00 N ATOM 575 CA TRP A 42 -1.556 5.854 -8.137 1.00 0.00 C ATOM 576 C TRP A 42 -1.502 4.633 -7.210 1.00 0.00 C ATOM 577 O TRP A 42 -0.994 3.581 -7.609 1.00 0.00 O ATOM 578 CB TRP A 42 -0.497 6.887 -7.727 1.00 0.00 C ATOM 579 CG TRP A 42 -0.469 7.215 -6.263 1.00 0.00 C ATOM 580 CD1 TRP A 42 -1.245 8.132 -5.617 1.00 0.00 C ATOM 581 CD2 TRP A 42 0.395 6.645 -5.268 1.00 0.00 C ATOM 582 NE1 TRP A 42 -0.919 8.170 -4.283 1.00 0.00 N ATOM 583 CE2 TRP A 42 0.083 7.267 -4.044 1.00 0.00 C ATOM 584 CE3 TRP A 42 1.400 5.670 -5.290 1.00 0.00 C ATOM 585 CZ2 TRP A 42 0.740 6.949 -2.859 1.00 0.00 C ATOM 586 CZ3 TRP A 42 2.050 5.354 -4.108 1.00 0.00 C ATOM 587 CH2 TRP A 42 1.716 5.994 -2.910 1.00 0.00 C ATOM 0 H TRP A 42 -2.960 7.333 -7.617 1.00 0.00 H new ATOM 0 HA TRP A 42 -1.337 5.531 -9.155 1.00 0.00 H new ATOM 0 HB2 TRP A 42 0.485 6.515 -8.020 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -0.670 7.806 -8.287 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -2.005 8.740 -6.086 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -1.353 8.773 -3.584 1.00 0.00 H new ATOM 0 HE3 TRP A 42 1.664 5.173 -6.212 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 0.487 7.440 -1.931 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 2.826 4.603 -4.112 1.00 0.00 H new ATOM 0 HH2 TRP A 42 2.241 5.727 -2.005 1.00 0.00 H new ATOM 598 N CYS A 43 -2.051 4.750 -5.975 1.00 0.00 N ATOM 599 CA CYS A 43 -2.058 3.606 -5.054 1.00 0.00 C ATOM 600 C CYS A 43 -2.545 2.346 -5.802 1.00 0.00 C ATOM 601 O CYS A 43 -1.924 1.293 -5.701 1.00 0.00 O ATOM 602 CB CYS A 43 -2.971 3.904 -3.855 1.00 0.00 C ATOM 603 SG CYS A 43 -2.101 4.553 -2.393 1.00 0.00 S ATOM 0 H CYS A 43 -2.480 5.600 -5.610 1.00 0.00 H new ATOM 0 HA CYS A 43 -1.048 3.431 -4.684 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -3.730 4.624 -4.161 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -3.494 2.989 -3.576 1.00 0.00 H new ATOM 608 N ARG A 44 -3.641 2.457 -6.590 1.00 0.00 N ATOM 609 CA ARG A 44 -4.139 1.317 -7.351 1.00 0.00 C ATOM 610 C ARG A 44 -3.406 1.226 -8.700 1.00 0.00 C ATOM 611 O ARG A 44 -3.208 0.128 -9.219 1.00 0.00 O ATOM 612 CB ARG A 44 -5.644 1.469 -7.589 1.00 0.00 C ATOM 613 CG ARG A 44 -6.462 0.292 -7.083 1.00 0.00 C ATOM 614 CD ARG A 44 -7.800 0.195 -7.797 1.00 0.00 C ATOM 615 NE ARG A 44 -7.698 -0.546 -9.053 1.00 0.00 N ATOM 616 CZ ARG A 44 -7.652 -1.874 -9.128 1.00 0.00 C ATOM 617 NH1 ARG A 44 -7.702 -2.610 -8.025 1.00 0.00 N ATOM 618 NH2 ARG A 44 -7.558 -2.468 -10.310 1.00 0.00 N ATOM 0 H ARG A 44 -4.180 3.315 -6.706 1.00 0.00 H new ATOM 0 HA ARG A 44 -3.956 0.404 -6.784 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -5.991 2.379 -7.099 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -5.824 1.593 -8.657 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -5.902 -0.632 -7.230 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -6.627 0.397 -6.011 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -8.524 -0.294 -7.145 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -8.178 1.198 -7.997 1.00 0.00 H new ATOM 0 HE ARG A 44 -7.660 -0.014 -9.923 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -7.776 -2.158 -7.113 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -7.666 -3.627 -8.089 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -7.521 -1.907 -11.161 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -7.523 -3.486 -10.368 1.00 0.00 H new ATOM 632 N GLU A 45 -2.994 2.383 -9.280 1.00 0.00 N ATOM 633 CA GLU A 45 -2.285 2.363 -10.573 1.00 0.00 C ATOM 634 C GLU A 45 -1.150 1.319 -10.585 1.00 0.00 C ATOM 635 O GLU A 45 -0.859 0.760 -11.643 1.00 0.00 O ATOM 636 CB GLU A 45 -1.690 3.739 -10.874 1.00 0.00 C ATOM 637 CG GLU A 45 -1.095 3.850 -12.269 1.00 0.00 C ATOM 638 CD GLU A 45 0.409 4.049 -12.251 1.00 0.00 C ATOM 639 OE1 GLU A 45 0.859 5.132 -11.822 1.00 0.00 O ATOM 640 OE2 GLU A 45 1.135 3.121 -12.665 1.00 0.00 O ATOM 0 H GLU A 45 -3.137 3.311 -8.883 1.00 0.00 H new ATOM 0 HA GLU A 45 -3.016 2.095 -11.336 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -2.466 4.495 -10.757 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -0.916 3.960 -10.139 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -1.331 2.948 -12.833 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -1.561 4.684 -12.793 1.00 0.00 H new ATOM 647 N GLY A 46 -0.490 1.043 -9.431 1.00 0.00 N ATOM 648 CA GLY A 46 0.600 0.047 -9.471 1.00 0.00 C ATOM 649 C GLY A 46 0.573 -0.971 -8.341 1.00 0.00 C ATOM 650 O GLY A 46 1.295 -1.966 -8.404 1.00 0.00 O ATOM 0 H GLY A 46 -0.678 1.465 -8.522 1.00 0.00 H new ATOM 0 HA2 GLY A 46 0.553 -0.484 -10.422 1.00 0.00 H new ATOM 0 HA3 GLY A 46 1.555 0.572 -9.446 1.00 0.00 H new ATOM 654 N ALA A 47 -0.242 -0.753 -7.310 1.00 0.00 N ATOM 655 CA ALA A 47 -0.302 -1.710 -6.204 1.00 0.00 C ATOM 656 C ALA A 47 -1.012 -3.000 -6.613 1.00 0.00 C ATOM 657 O ALA A 47 -2.066 -3.341 -6.076 1.00 0.00 O ATOM 658 CB ALA A 47 -0.966 -1.098 -4.980 1.00 0.00 C ATOM 0 H ALA A 47 -0.856 0.056 -7.216 1.00 0.00 H new ATOM 0 HA ALA A 47 0.726 -1.963 -5.943 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -0.995 -1.833 -4.176 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -0.397 -0.227 -4.655 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -1.982 -0.794 -5.231 1.00 0.00 H new ATOM 664 N VAL A 48 -0.413 -3.718 -7.561 1.00 0.00 N ATOM 665 CA VAL A 48 -0.976 -4.984 -8.038 1.00 0.00 C ATOM 666 C VAL A 48 0.117 -6.034 -8.360 1.00 0.00 C ATOM 667 O VAL A 48 0.126 -6.578 -9.465 1.00 0.00 O ATOM 668 CB VAL A 48 -1.815 -4.751 -9.310 1.00 0.00 C ATOM 669 CG1 VAL A 48 -3.091 -3.993 -8.977 1.00 0.00 C ATOM 670 CG2 VAL A 48 -1.001 -4.006 -10.358 1.00 0.00 C ATOM 0 H VAL A 48 0.460 -3.448 -8.014 1.00 0.00 H new ATOM 0 HA VAL A 48 -1.599 -5.369 -7.230 1.00 0.00 H new ATOM 0 HB VAL A 48 -2.094 -5.721 -9.722 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -3.670 -3.838 -9.887 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -3.682 -4.570 -8.265 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -2.837 -3.027 -8.540 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -1.610 -3.851 -11.249 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -0.690 -3.041 -9.958 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -0.120 -4.592 -10.619 1.00 0.00 H new ATOM 680 N GLU A 49 1.052 -6.328 -7.425 1.00 0.00 N ATOM 681 CA GLU A 49 2.107 -7.315 -7.718 1.00 0.00 C ATOM 682 C GLU A 49 2.337 -8.320 -6.594 1.00 0.00 C ATOM 683 O GLU A 49 2.972 -9.357 -6.783 1.00 0.00 O ATOM 684 CB GLU A 49 3.422 -6.607 -8.035 1.00 0.00 C ATOM 685 CG GLU A 49 4.203 -6.146 -6.809 1.00 0.00 C ATOM 686 CD GLU A 49 5.521 -5.492 -7.172 1.00 0.00 C ATOM 687 OE1 GLU A 49 5.500 -4.475 -7.897 1.00 0.00 O ATOM 688 OE2 GLU A 49 6.575 -5.998 -6.733 1.00 0.00 O ATOM 0 H GLU A 49 1.095 -5.911 -6.495 1.00 0.00 H new ATOM 0 HA GLU A 49 1.755 -7.878 -8.582 1.00 0.00 H new ATOM 0 HB2 GLU A 49 4.051 -7.279 -8.619 1.00 0.00 H new ATOM 0 HB3 GLU A 49 3.212 -5.741 -8.663 1.00 0.00 H new ATOM 0 HG2 GLU A 49 3.596 -5.442 -6.240 1.00 0.00 H new ATOM 0 HG3 GLU A 49 4.392 -7.001 -6.160 1.00 0.00 H new ATOM 695 N TRP A 50 1.830 -7.988 -5.445 1.00 0.00 N ATOM 696 CA TRP A 50 1.965 -8.824 -4.248 1.00 0.00 C ATOM 697 C TRP A 50 0.657 -9.587 -3.991 1.00 0.00 C ATOM 698 O TRP A 50 -0.190 -9.658 -4.878 1.00 0.00 O ATOM 699 CB TRP A 50 2.347 -7.927 -3.069 1.00 0.00 C ATOM 700 CG TRP A 50 2.874 -8.633 -1.853 1.00 0.00 C ATOM 701 CD1 TRP A 50 3.850 -9.586 -1.784 1.00 0.00 C ATOM 702 CD2 TRP A 50 2.437 -8.411 -0.514 1.00 0.00 C ATOM 703 NE1 TRP A 50 4.030 -9.976 -0.472 1.00 0.00 N ATOM 704 CE2 TRP A 50 3.166 -9.263 0.324 1.00 0.00 C ATOM 705 CE3 TRP A 50 1.488 -7.568 0.043 1.00 0.00 C ATOM 706 CZ2 TRP A 50 2.963 -9.289 1.706 1.00 0.00 C ATOM 707 CZ3 TRP A 50 1.273 -7.581 1.394 1.00 0.00 C ATOM 708 CH2 TRP A 50 2.009 -8.443 2.224 1.00 0.00 C ATOM 0 H TRP A 50 1.304 -7.128 -5.291 1.00 0.00 H new ATOM 0 HA TRP A 50 2.749 -9.569 -4.385 1.00 0.00 H new ATOM 0 HB2 TRP A 50 3.100 -7.216 -3.408 1.00 0.00 H new ATOM 0 HB3 TRP A 50 1.470 -7.349 -2.778 1.00 0.00 H new ATOM 0 HD1 TRP A 50 4.398 -9.976 -2.629 1.00 0.00 H new ATOM 0 HE1 TRP A 50 4.695 -10.678 -0.147 1.00 0.00 H new ATOM 0 HE3 TRP A 50 0.919 -6.902 -0.589 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 3.533 -9.948 2.344 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 0.532 -6.924 1.825 1.00 0.00 H new ATOM 0 HH2 TRP A 50 1.823 -8.442 3.288 1.00 0.00 H new ATOM 719 N VAL A 51 0.496 -10.173 -2.796 1.00 0.00 N ATOM 720 CA VAL A 51 -0.708 -10.945 -2.466 1.00 0.00 C ATOM 721 C VAL A 51 -0.565 -11.725 -1.139 1.00 0.00 C ATOM 722 O VAL A 51 -1.530 -11.863 -0.398 1.00 0.00 O ATOM 723 CB VAL A 51 -1.089 -11.968 -3.581 1.00 0.00 C ATOM 724 CG1 VAL A 51 -2.100 -11.364 -4.545 1.00 0.00 C ATOM 725 CG2 VAL A 51 0.128 -12.494 -4.340 1.00 0.00 C ATOM 0 H VAL A 51 1.184 -10.127 -2.044 1.00 0.00 H new ATOM 0 HA VAL A 51 -1.496 -10.198 -2.371 1.00 0.00 H new ATOM 0 HB VAL A 51 -1.543 -12.822 -3.079 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -2.351 -12.095 -5.314 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -3.002 -11.087 -4.000 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -1.672 -10.478 -5.013 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -0.197 -13.201 -5.103 1.00 0.00 H new ATOM 0 HG22 VAL A 51 0.648 -11.662 -4.815 1.00 0.00 H new ATOM 0 HG23 VAL A 51 0.802 -12.994 -3.645 1.00 0.00 H new ATOM 735 N PRO A 52 0.613 -12.301 -0.830 1.00 0.00 N ATOM 736 CA PRO A 52 0.794 -13.112 0.384 1.00 0.00 C ATOM 737 C PRO A 52 0.907 -12.339 1.708 1.00 0.00 C ATOM 738 O PRO A 52 2.004 -12.179 2.243 1.00 0.00 O ATOM 739 CB PRO A 52 2.102 -13.881 0.115 1.00 0.00 C ATOM 740 CG PRO A 52 2.442 -13.615 -1.315 1.00 0.00 C ATOM 741 CD PRO A 52 1.836 -12.284 -1.635 1.00 0.00 C ATOM 0 HA PRO A 52 -0.092 -13.728 0.538 1.00 0.00 H new ATOM 0 HB2 PRO A 52 2.899 -13.541 0.776 1.00 0.00 H new ATOM 0 HB3 PRO A 52 1.972 -14.948 0.294 1.00 0.00 H new ATOM 0 HG2 PRO A 52 3.522 -13.600 -1.464 1.00 0.00 H new ATOM 0 HG3 PRO A 52 2.041 -14.394 -1.964 1.00 0.00 H new ATOM 0 HD2 PRO A 52 2.494 -11.460 -1.359 1.00 0.00 H new ATOM 0 HD3 PRO A 52 1.622 -12.179 -2.699 1.00 0.00 H new ATOM 749 N TYR A 53 -0.232 -11.932 2.280 1.00 0.00 N ATOM 750 CA TYR A 53 -0.226 -11.271 3.589 1.00 0.00 C ATOM 751 C TYR A 53 -0.906 -12.208 4.597 1.00 0.00 C ATOM 752 O TYR A 53 -1.990 -12.730 4.339 1.00 0.00 O ATOM 753 CB TYR A 53 -0.910 -9.893 3.547 1.00 0.00 C ATOM 754 CG TYR A 53 -0.392 -8.911 4.593 1.00 0.00 C ATOM 755 CD1 TYR A 53 -0.191 -9.310 5.907 1.00 0.00 C ATOM 756 CD2 TYR A 53 -0.132 -7.579 4.274 1.00 0.00 C ATOM 757 CE1 TYR A 53 0.258 -8.422 6.867 1.00 0.00 C ATOM 758 CE2 TYR A 53 0.321 -6.685 5.233 1.00 0.00 C ATOM 759 CZ TYR A 53 0.514 -7.116 6.524 1.00 0.00 C ATOM 760 OH TYR A 53 0.967 -6.236 7.477 1.00 0.00 O ATOM 0 H TYR A 53 -1.156 -12.046 1.864 1.00 0.00 H new ATOM 0 HA TYR A 53 0.803 -11.080 3.893 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -0.771 -9.460 2.557 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -1.982 -10.027 3.689 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -0.389 -10.335 6.185 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -0.286 -7.237 3.261 1.00 0.00 H new ATOM 0 HE1 TYR A 53 0.407 -8.754 7.884 1.00 0.00 H new ATOM 0 HE2 TYR A 53 0.521 -5.657 4.967 1.00 0.00 H new ATOM 0 HH TYR A 53 0.312 -5.517 7.596 1.00 0.00 H new ATOM 770 N SER A 54 -0.238 -12.442 5.724 1.00 0.00 N ATOM 771 CA SER A 54 -0.739 -13.363 6.787 1.00 0.00 C ATOM 772 C SER A 54 -2.280 -13.517 6.809 1.00 0.00 C ATOM 773 O SER A 54 -2.790 -14.575 6.440 1.00 0.00 O ATOM 774 CB SER A 54 -0.261 -12.876 8.156 1.00 0.00 C ATOM 775 OG SER A 54 -0.893 -11.659 8.514 1.00 0.00 O ATOM 0 H SER A 54 0.660 -12.011 5.942 1.00 0.00 H new ATOM 0 HA SER A 54 -0.331 -14.347 6.555 1.00 0.00 H new ATOM 0 HB2 SER A 54 -0.473 -13.635 8.910 1.00 0.00 H new ATOM 0 HB3 SER A 54 0.820 -12.737 8.139 1.00 0.00 H new ATOM 0 HG SER A 54 -0.572 -11.370 9.393 1.00 0.00 H new ATOM 781 N THR A 55 -3.029 -12.496 7.277 1.00 0.00 N ATOM 782 CA THR A 55 -4.492 -12.608 7.367 1.00 0.00 C ATOM 783 C THR A 55 -5.205 -12.433 6.004 1.00 0.00 C ATOM 784 O THR A 55 -6.344 -12.881 5.864 1.00 0.00 O ATOM 785 CB THR A 55 -5.022 -11.557 8.348 1.00 0.00 C ATOM 786 OG1 THR A 55 -3.990 -10.673 8.750 1.00 0.00 O ATOM 787 CG2 THR A 55 -5.620 -12.159 9.602 1.00 0.00 C ATOM 0 H THR A 55 -2.650 -11.603 7.592 1.00 0.00 H new ATOM 0 HA THR A 55 -4.710 -13.618 7.715 1.00 0.00 H new ATOM 0 HB THR A 55 -5.805 -11.027 7.805 1.00 0.00 H new ATOM 0 HG1 THR A 55 -4.352 -10.010 9.375 1.00 0.00 H new ATOM 0 HG21 THR A 55 -5.976 -11.362 10.254 1.00 0.00 H new ATOM 0 HG22 THR A 55 -6.454 -12.807 9.332 1.00 0.00 H new ATOM 0 HG23 THR A 55 -4.861 -12.742 10.123 1.00 0.00 H new ATOM 795 N GLY A 56 -4.581 -11.771 4.999 1.00 0.00 N ATOM 796 CA GLY A 56 -5.288 -11.589 3.719 1.00 0.00 C ATOM 797 C GLY A 56 -4.325 -11.249 2.576 1.00 0.00 C ATOM 798 O GLY A 56 -3.117 -11.421 2.746 1.00 0.00 O ATOM 0 H GLY A 56 -3.642 -11.376 5.046 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -5.835 -12.500 3.474 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -6.025 -10.792 3.822 1.00 0.00 H new ATOM 802 N GLN A 57 -4.796 -10.771 1.398 1.00 0.00 N ATOM 803 CA GLN A 57 -3.838 -10.455 0.339 1.00 0.00 C ATOM 804 C GLN A 57 -3.498 -8.976 0.394 1.00 0.00 C ATOM 805 O GLN A 57 -4.187 -8.219 1.067 1.00 0.00 O ATOM 806 CB GLN A 57 -4.398 -10.823 -1.038 1.00 0.00 C ATOM 807 CG GLN A 57 -3.719 -12.022 -1.679 1.00 0.00 C ATOM 808 CD GLN A 57 -4.535 -12.618 -2.808 1.00 0.00 C ATOM 809 OE1 GLN A 57 -5.492 -12.010 -3.288 1.00 0.00 O ATOM 810 NE2 GLN A 57 -4.161 -13.817 -3.240 1.00 0.00 N ATOM 0 H GLN A 57 -5.778 -10.607 1.174 1.00 0.00 H new ATOM 0 HA GLN A 57 -2.934 -11.043 0.497 1.00 0.00 H new ATOM 0 HB2 GLN A 57 -5.464 -11.030 -0.942 1.00 0.00 H new ATOM 0 HB3 GLN A 57 -4.298 -9.964 -1.701 1.00 0.00 H new ATOM 0 HG2 GLN A 57 -2.743 -11.722 -2.060 1.00 0.00 H new ATOM 0 HG3 GLN A 57 -3.544 -12.785 -0.920 1.00 0.00 H new ATOM 0 HE21 GLN A 57 -3.362 -14.286 -2.814 1.00 0.00 H new ATOM 0 HE22 GLN A 57 -4.673 -14.269 -3.998 1.00 0.00 H new ATOM 819 N CYS A 58 -2.445 -8.546 -0.299 1.00 0.00 N ATOM 820 CA CYS A 58 -2.090 -7.119 -0.273 1.00 0.00 C ATOM 821 C CYS A 58 -0.908 -6.817 -1.219 1.00 0.00 C ATOM 822 O CYS A 58 -0.438 -7.729 -1.913 1.00 0.00 O ATOM 823 CB CYS A 58 -1.789 -6.739 1.197 1.00 0.00 C ATOM 824 SG CYS A 58 -1.279 -5.014 1.527 1.00 0.00 S ATOM 0 H CYS A 58 -1.839 -9.137 -0.868 1.00 0.00 H new ATOM 0 HA CYS A 58 -2.916 -6.511 -0.640 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -2.680 -6.947 1.789 1.00 0.00 H new ATOM 0 HB3 CYS A 58 -1.003 -7.399 1.562 1.00 0.00 H new ATOM 829 N ARG A 59 -0.411 -5.548 -1.255 1.00 0.00 N ATOM 830 CA ARG A 59 0.718 -5.202 -2.135 1.00 0.00 C ATOM 831 C ARG A 59 1.442 -3.947 -1.653 1.00 0.00 C ATOM 832 O ARG A 59 0.818 -3.033 -1.123 1.00 0.00 O ATOM 833 CB ARG A 59 0.223 -5.023 -3.570 1.00 0.00 C ATOM 834 CG ARG A 59 0.791 -3.808 -4.281 1.00 0.00 C ATOM 835 CD ARG A 59 2.226 -4.032 -4.734 1.00 0.00 C ATOM 836 NE ARG A 59 2.479 -3.464 -6.057 1.00 0.00 N ATOM 837 CZ ARG A 59 3.667 -3.021 -6.467 1.00 0.00 C ATOM 838 NH1 ARG A 59 4.726 -3.102 -5.672 1.00 0.00 N ATOM 839 NH2 ARG A 59 3.797 -2.504 -7.681 1.00 0.00 N ATOM 0 H ARG A 59 -0.770 -4.774 -0.697 1.00 0.00 H new ATOM 0 HA ARG A 59 1.436 -6.022 -2.105 1.00 0.00 H new ATOM 0 HB2 ARG A 59 0.476 -5.915 -4.143 1.00 0.00 H new ATOM 0 HB3 ARG A 59 -0.864 -4.948 -3.560 1.00 0.00 H new ATOM 0 HG2 ARG A 59 0.171 -3.571 -5.145 1.00 0.00 H new ATOM 0 HG3 ARG A 59 0.752 -2.946 -3.614 1.00 0.00 H new ATOM 0 HD2 ARG A 59 2.908 -3.584 -4.011 1.00 0.00 H new ATOM 0 HD3 ARG A 59 2.437 -5.101 -4.752 1.00 0.00 H new ATOM 0 HE ARG A 59 1.696 -3.403 -6.708 1.00 0.00 H new ATOM 0 HH11 ARG A 59 4.634 -3.506 -4.740 1.00 0.00 H new ATOM 0 HH12 ARG A 59 5.632 -2.761 -5.993 1.00 0.00 H new ATOM 0 HH21 ARG A 59 2.988 -2.446 -8.300 1.00 0.00 H new ATOM 0 HH22 ARG A 59 4.706 -2.165 -7.996 1.00 0.00 H new ATOM 853 N THR A 60 2.766 -3.923 -1.853 1.00 0.00 N ATOM 854 CA THR A 60 3.602 -2.791 -1.433 1.00 0.00 C ATOM 855 C THR A 60 4.195 -2.017 -2.617 1.00 0.00 C ATOM 856 O THR A 60 5.167 -2.463 -3.226 1.00 0.00 O ATOM 857 CB THR A 60 4.744 -3.302 -0.549 1.00 0.00 C ATOM 858 OG1 THR A 60 5.519 -2.223 -0.057 1.00 0.00 O ATOM 859 CG2 THR A 60 5.682 -4.250 -1.265 1.00 0.00 C ATOM 0 H THR A 60 3.283 -4.678 -2.305 1.00 0.00 H new ATOM 0 HA THR A 60 2.958 -2.105 -0.883 1.00 0.00 H new ATOM 0 HB THR A 60 4.258 -3.843 0.262 1.00 0.00 H new ATOM 0 HG1 THR A 60 4.933 -1.576 0.389 1.00 0.00 H new ATOM 0 HG21 THR A 60 6.466 -4.572 -0.580 1.00 0.00 H new ATOM 0 HG22 THR A 60 5.125 -5.119 -1.613 1.00 0.00 H new ATOM 0 HG23 THR A 60 6.132 -3.742 -2.118 1.00 0.00 H new ATOM 867 N THR A 61 3.638 -0.838 -2.922 1.00 0.00 N ATOM 868 CA THR A 61 4.173 -0.014 -4.017 1.00 0.00 C ATOM 869 C THR A 61 4.993 1.161 -3.432 1.00 0.00 C ATOM 870 O THR A 61 4.975 1.365 -2.215 1.00 0.00 O ATOM 871 CB THR A 61 3.055 0.530 -4.925 1.00 0.00 C ATOM 872 OG1 THR A 61 3.370 1.834 -5.385 1.00 0.00 O ATOM 873 CG2 THR A 61 1.700 0.606 -4.256 1.00 0.00 C ATOM 0 H THR A 61 2.834 -0.438 -2.438 1.00 0.00 H new ATOM 0 HA THR A 61 4.816 -0.648 -4.628 1.00 0.00 H new ATOM 0 HB THR A 61 2.994 -0.185 -5.746 1.00 0.00 H new ATOM 0 HG1 THR A 61 2.648 2.161 -5.962 1.00 0.00 H new ATOM 0 HG21 THR A 61 0.968 0.999 -4.961 1.00 0.00 H new ATOM 0 HG22 THR A 61 1.396 -0.390 -3.935 1.00 0.00 H new ATOM 0 HG23 THR A 61 1.759 1.264 -3.389 1.00 0.00 H new ATOM 881 N CYS A 62 5.697 1.953 -4.274 1.00 0.00 N ATOM 882 CA CYS A 62 6.486 3.078 -3.759 1.00 0.00 C ATOM 883 C CYS A 62 6.695 4.147 -4.827 1.00 0.00 C ATOM 884 O CYS A 62 6.596 3.874 -6.023 1.00 0.00 O ATOM 885 CB CYS A 62 7.844 2.585 -3.253 1.00 0.00 C ATOM 886 SG CYS A 62 7.773 1.705 -1.656 1.00 0.00 S ATOM 0 H CYS A 62 5.731 1.833 -5.286 1.00 0.00 H new ATOM 0 HA CYS A 62 5.929 3.522 -2.934 1.00 0.00 H new ATOM 0 HB2 CYS A 62 8.279 1.922 -4.001 1.00 0.00 H new ATOM 0 HB3 CYS A 62 8.514 3.439 -3.155 1.00 0.00 H new ATOM 891 N ILE A 63 6.991 5.367 -4.382 1.00 0.00 N ATOM 892 CA ILE A 63 7.222 6.480 -5.294 1.00 0.00 C ATOM 893 C ILE A 63 8.131 7.536 -4.660 1.00 0.00 C ATOM 894 O ILE A 63 8.311 7.565 -3.439 1.00 0.00 O ATOM 895 CB ILE A 63 5.895 7.138 -5.736 1.00 0.00 C ATOM 896 CG1 ILE A 63 5.248 7.903 -4.578 1.00 0.00 C ATOM 897 CG2 ILE A 63 4.940 6.086 -6.279 1.00 0.00 C ATOM 898 CD1 ILE A 63 4.766 7.013 -3.454 1.00 0.00 C ATOM 0 H ILE A 63 7.076 5.607 -3.394 1.00 0.00 H new ATOM 0 HA ILE A 63 7.716 6.069 -6.174 1.00 0.00 H new ATOM 0 HB ILE A 63 6.117 7.853 -6.529 1.00 0.00 H new ATOM 0 HG12 ILE A 63 5.968 8.618 -4.180 1.00 0.00 H new ATOM 0 HG13 ILE A 63 4.405 8.478 -4.961 1.00 0.00 H new ATOM 0 HG21 ILE A 63 4.010 6.563 -6.587 1.00 0.00 H new ATOM 0 HG22 ILE A 63 5.394 5.590 -7.137 1.00 0.00 H new ATOM 0 HG23 ILE A 63 4.731 5.349 -5.503 1.00 0.00 H new ATOM 0 HD11 ILE A 63 4.320 7.626 -2.671 1.00 0.00 H new ATOM 0 HD12 ILE A 63 4.022 6.315 -3.837 1.00 0.00 H new ATOM 0 HD13 ILE A 63 5.609 6.457 -3.044 1.00 0.00 H new ATOM 910 N PRO A 64 8.721 8.417 -5.489 1.00 0.00 N ATOM 911 CA PRO A 64 9.620 9.476 -5.014 1.00 0.00 C ATOM 912 C PRO A 64 8.977 10.357 -3.948 1.00 0.00 C ATOM 913 O PRO A 64 7.754 10.405 -3.820 1.00 0.00 O ATOM 914 CB PRO A 64 9.911 10.293 -6.275 1.00 0.00 C ATOM 915 CG PRO A 64 9.680 9.348 -7.401 1.00 0.00 C ATOM 916 CD PRO A 64 8.565 8.446 -6.955 1.00 0.00 C ATOM 0 HA PRO A 64 10.511 9.064 -4.540 1.00 0.00 H new ATOM 0 HB2 PRO A 64 9.254 11.160 -6.345 1.00 0.00 H new ATOM 0 HB3 PRO A 64 10.935 10.668 -6.276 1.00 0.00 H new ATOM 0 HG2 PRO A 64 9.410 9.883 -8.311 1.00 0.00 H new ATOM 0 HG3 PRO A 64 10.581 8.776 -7.623 1.00 0.00 H new ATOM 0 HD2 PRO A 64 7.590 8.835 -7.249 1.00 0.00 H new ATOM 0 HD3 PRO A 64 8.654 7.450 -7.389 1.00 0.00 H new ATOM 924 N TYR A 65 9.815 11.057 -3.191 1.00 0.00 N ATOM 925 CA TYR A 65 9.344 11.947 -2.134 1.00 0.00 C ATOM 926 C TYR A 65 8.846 13.263 -2.716 1.00 0.00 C ATOM 927 O TYR A 65 8.198 13.293 -3.762 1.00 0.00 O ATOM 928 CB TYR A 65 10.477 12.209 -1.135 1.00 0.00 C ATOM 929 CG TYR A 65 10.022 12.278 0.303 1.00 0.00 C ATOM 930 CD1 TYR A 65 9.136 11.341 0.812 1.00 0.00 C ATOM 931 CD2 TYR A 65 10.484 13.275 1.153 1.00 0.00 C ATOM 932 CE1 TYR A 65 8.719 11.394 2.128 1.00 0.00 C ATOM 933 CE2 TYR A 65 10.073 13.336 2.471 1.00 0.00 C ATOM 934 CZ TYR A 65 9.190 12.393 2.953 1.00 0.00 C ATOM 935 OH TYR A 65 8.778 12.449 4.265 1.00 0.00 O ATOM 0 H TYR A 65 10.830 11.025 -3.290 1.00 0.00 H new ATOM 0 HA TYR A 65 8.513 11.465 -1.619 1.00 0.00 H new ATOM 0 HB2 TYR A 65 11.223 11.420 -1.232 1.00 0.00 H new ATOM 0 HB3 TYR A 65 10.968 13.146 -1.396 1.00 0.00 H new ATOM 0 HD1 TYR A 65 8.766 10.556 0.169 1.00 0.00 H new ATOM 0 HD2 TYR A 65 11.176 14.015 0.778 1.00 0.00 H new ATOM 0 HE1 TYR A 65 8.028 10.657 2.508 1.00 0.00 H new ATOM 0 HE2 TYR A 65 10.441 14.117 3.119 1.00 0.00 H new ATOM 0 HH TYR A 65 9.204 13.212 4.709 1.00 0.00 H new