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 Single : A 8 SER OG : rot 14:sc= -1.19! USER MOD Single : A 12 TYR OH : rot 180:sc= -0.134 USER MOD Single : A 13 GLN : amide:sc= -4.27! C(o=-4.3!,f=-7.3!) USER MOD Single : A 16 GLN :FLIP amide:sc= -1.66! F(o=-2.2,f=-1.7!) USER MOD Single : A 30 SER OG : rot 20:sc= 0.03 USER MOD Single : A 35 ASN : amide:sc= -0.241 K(o=-0.24,f=-1.7!) USER MOD Single : A 37 HIS : no HD1:sc= -2.78 K(o=-2.8,f=-3.9!) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 TYR OH : rot 180:sc= -3.07 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD Single : A 57 GLN : amide:sc= -0.193 X(o=-0.19,f=-0.0046) USER MOD Single : A 60 THR OG1 : rot 53:sc= -7.19! USER MOD Single : A 61 THR OG1 : rot 180:sc= -0.0292 USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 67 N ASP A 6 -11.726 -5.494 1.695 1.00 0.00 N ATOM 68 CA ASP A 6 -10.455 -5.140 1.063 1.00 0.00 C ATOM 69 C ASP A 6 -10.348 -3.629 0.889 1.00 0.00 C ATOM 70 O ASP A 6 -11.329 -2.964 0.555 1.00 0.00 O ATOM 71 CB ASP A 6 -10.327 -5.830 -0.295 1.00 0.00 C ATOM 72 CG ASP A 6 -11.534 -5.592 -1.181 1.00 0.00 C ATOM 73 OD1 ASP A 6 -11.604 -4.516 -1.812 1.00 0.00 O ATOM 74 OD2 ASP A 6 -12.409 -6.481 -1.245 1.00 0.00 O ATOM 0 HA ASP A 6 -9.645 -5.477 1.710 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -9.432 -5.468 -0.800 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -10.196 -6.902 -0.144 1.00 0.00 H new ATOM 79 N GLU A 7 -9.156 -3.088 1.121 1.00 0.00 N ATOM 80 CA GLU A 7 -8.942 -1.640 0.991 1.00 0.00 C ATOM 81 C GLU A 7 -7.458 -1.294 1.048 1.00 0.00 C ATOM 82 O GLU A 7 -6.655 -2.065 1.574 1.00 0.00 O ATOM 83 CB GLU A 7 -9.685 -0.897 2.102 1.00 0.00 C ATOM 84 CG GLU A 7 -9.294 -1.346 3.500 1.00 0.00 C ATOM 85 CD GLU A 7 -10.439 -1.242 4.488 1.00 0.00 C ATOM 86 OE1 GLU A 7 -11.585 -1.558 4.104 1.00 0.00 O ATOM 87 OE2 GLU A 7 -10.190 -0.844 5.645 1.00 0.00 O ATOM 0 H GLU A 7 -8.329 -3.618 1.397 1.00 0.00 H new ATOM 0 HA GLU A 7 -9.331 -1.330 0.021 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -9.492 0.171 2.005 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -10.757 -1.041 1.970 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -8.945 -2.378 3.462 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -8.459 -0.740 3.852 1.00 0.00 H new ATOM 94 N SER A 8 -7.094 -0.136 0.498 1.00 0.00 N ATOM 95 CA SER A 8 -5.695 0.287 0.492 1.00 0.00 C ATOM 96 C SER A 8 -5.418 1.374 1.526 1.00 0.00 C ATOM 97 O SER A 8 -6.297 2.165 1.875 1.00 0.00 O ATOM 98 CB SER A 8 -5.309 0.801 -0.894 1.00 0.00 C ATOM 99 OG SER A 8 -3.957 1.226 -0.927 1.00 0.00 O ATOM 0 H SER A 8 -7.740 0.518 0.056 1.00 0.00 H new ATOM 0 HA SER A 8 -5.095 -0.585 0.751 1.00 0.00 H new ATOM 0 HB2 SER A 8 -5.463 0.014 -1.632 1.00 0.00 H new ATOM 0 HB3 SER A 8 -5.960 1.630 -1.171 1.00 0.00 H new ATOM 0 HG SER A 8 -3.491 0.895 -0.131 1.00 0.00 H new ATOM 105 N PHE A 9 -4.173 1.417 1.995 1.00 0.00 N ATOM 106 CA PHE A 9 -3.751 2.417 2.961 1.00 0.00 C ATOM 107 C PHE A 9 -2.481 3.096 2.469 1.00 0.00 C ATOM 108 O PHE A 9 -1.566 2.437 1.962 1.00 0.00 O ATOM 109 CB PHE A 9 -3.508 1.792 4.340 1.00 0.00 C ATOM 110 CG PHE A 9 -4.324 0.557 4.603 1.00 0.00 C ATOM 111 CD1 PHE A 9 -4.016 -0.640 3.977 1.00 0.00 C ATOM 112 CD2 PHE A 9 -5.398 0.595 5.477 1.00 0.00 C ATOM 113 CE1 PHE A 9 -4.765 -1.777 4.217 1.00 0.00 C ATOM 114 CE2 PHE A 9 -6.151 -0.538 5.721 1.00 0.00 C ATOM 115 CZ PHE A 9 -5.834 -1.725 5.091 1.00 0.00 C ATOM 0 H PHE A 9 -3.439 0.766 1.717 1.00 0.00 H new ATOM 0 HA PHE A 9 -4.548 3.154 3.062 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.451 1.544 4.434 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -3.731 2.533 5.108 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -3.181 -0.685 3.294 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -5.650 1.521 5.973 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -4.515 -2.704 3.722 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -6.987 -0.495 6.404 1.00 0.00 H new ATOM 0 HZ PHE A 9 -6.421 -2.612 5.281 1.00 0.00 H new ATOM 125 N LEU A 10 -2.434 4.414 2.615 1.00 0.00 N ATOM 126 CA LEU A 10 -1.272 5.185 2.191 1.00 0.00 C ATOM 127 C LEU A 10 -0.330 5.385 3.370 1.00 0.00 C ATOM 128 O LEU A 10 -0.695 5.999 4.374 1.00 0.00 O ATOM 129 CB LEU A 10 -1.705 6.534 1.614 1.00 0.00 C ATOM 130 CG LEU A 10 -1.188 6.823 0.204 1.00 0.00 C ATOM 131 CD1 LEU A 10 -2.218 7.607 -0.594 1.00 0.00 C ATOM 132 CD2 LEU A 10 0.131 7.580 0.267 1.00 0.00 C ATOM 0 H LEU A 10 -3.185 4.971 3.023 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.748 4.635 1.409 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.794 6.576 1.602 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.363 7.325 2.281 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.016 5.873 -0.302 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.831 7.803 -1.594 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -3.139 7.028 -0.668 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.423 8.553 -0.093 1.00 0.00 H new ATOM 0 HD21 LEU A 10 0.486 7.778 -0.745 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.016 8.524 0.791 1.00 0.00 H new ATOM 0 HD23 LEU A 10 0.869 6.981 0.799 1.00 0.00 H new ATOM 144 N CYS A 11 0.876 4.847 3.250 1.00 0.00 N ATOM 145 CA CYS A 11 1.866 4.951 4.317 1.00 0.00 C ATOM 146 C CYS A 11 2.881 6.046 4.023 1.00 0.00 C ATOM 147 O CYS A 11 3.288 6.241 2.877 1.00 0.00 O ATOM 148 CB CYS A 11 2.564 3.610 4.517 1.00 0.00 C ATOM 149 SG CYS A 11 1.440 2.285 5.063 1.00 0.00 S ATOM 0 H CYS A 11 1.193 4.335 2.427 1.00 0.00 H new ATOM 0 HA CYS A 11 1.348 5.219 5.238 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.038 3.312 3.582 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.359 3.729 5.253 1.00 0.00 H new ATOM 154 N TYR A 12 3.272 6.768 5.067 1.00 0.00 N ATOM 155 CA TYR A 12 4.227 7.860 4.923 1.00 0.00 C ATOM 156 C TYR A 12 5.384 7.726 5.905 1.00 0.00 C ATOM 157 O TYR A 12 5.179 7.550 7.108 1.00 0.00 O ATOM 158 CB TYR A 12 3.531 9.206 5.145 1.00 0.00 C ATOM 159 CG TYR A 12 2.069 9.213 4.755 1.00 0.00 C ATOM 160 CD1 TYR A 12 1.119 8.575 5.542 1.00 0.00 C ATOM 161 CD2 TYR A 12 1.641 9.858 3.601 1.00 0.00 C ATOM 162 CE1 TYR A 12 -0.218 8.579 5.190 1.00 0.00 C ATOM 163 CE2 TYR A 12 0.306 9.866 3.243 1.00 0.00 C ATOM 164 CZ TYR A 12 -0.618 9.226 4.040 1.00 0.00 C ATOM 165 OH TYR A 12 -1.948 9.232 3.686 1.00 0.00 O ATOM 0 H TYR A 12 2.943 6.617 6.021 1.00 0.00 H new ATOM 0 HA TYR A 12 4.626 7.812 3.910 1.00 0.00 H new ATOM 0 HB2 TYR A 12 3.618 9.479 6.197 1.00 0.00 H new ATOM 0 HB3 TYR A 12 4.053 9.973 4.572 1.00 0.00 H new ATOM 0 HD1 TYR A 12 1.430 8.068 6.443 1.00 0.00 H new ATOM 0 HD2 TYR A 12 2.363 10.361 2.974 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -0.945 8.078 5.812 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -0.011 10.371 2.343 1.00 0.00 H new ATOM 0 HH TYR A 12 -2.062 9.731 2.851 1.00 0.00 H new ATOM 175 N GLN A 13 6.599 7.834 5.381 1.00 0.00 N ATOM 176 CA GLN A 13 7.802 7.754 6.198 1.00 0.00 C ATOM 177 C GLN A 13 8.828 8.751 5.675 1.00 0.00 C ATOM 178 O GLN A 13 8.854 9.052 4.481 1.00 0.00 O ATOM 179 CB GLN A 13 8.388 6.333 6.195 1.00 0.00 C ATOM 180 CG GLN A 13 7.909 5.457 5.048 1.00 0.00 C ATOM 181 CD GLN A 13 6.466 5.019 5.208 1.00 0.00 C ATOM 182 OE1 GLN A 13 5.969 4.875 6.325 1.00 0.00 O ATOM 183 NE2 GLN A 13 5.785 4.803 4.088 1.00 0.00 N ATOM 0 H GLN A 13 6.777 7.978 4.387 1.00 0.00 H new ATOM 0 HA GLN A 13 7.542 7.998 7.228 1.00 0.00 H new ATOM 0 HB2 GLN A 13 9.475 6.402 6.154 1.00 0.00 H new ATOM 0 HB3 GLN A 13 8.135 5.847 7.137 1.00 0.00 H new ATOM 0 HG2 GLN A 13 8.017 6.002 4.110 1.00 0.00 H new ATOM 0 HG3 GLN A 13 8.546 4.575 4.979 1.00 0.00 H new ATOM 0 HE21 GLN A 13 6.237 4.935 3.183 1.00 0.00 H new ATOM 0 HE22 GLN A 13 4.810 4.506 4.133 1.00 0.00 H new ATOM 192 N PRO A 14 9.689 9.283 6.554 1.00 0.00 N ATOM 193 CA PRO A 14 10.712 10.257 6.160 1.00 0.00 C ATOM 194 C PRO A 14 11.721 9.695 5.159 1.00 0.00 C ATOM 195 O PRO A 14 12.703 10.358 4.825 1.00 0.00 O ATOM 196 CB PRO A 14 11.410 10.607 7.480 1.00 0.00 C ATOM 197 CG PRO A 14 11.095 9.475 8.398 1.00 0.00 C ATOM 198 CD PRO A 14 9.734 8.987 7.995 1.00 0.00 C ATOM 0 HA PRO A 14 10.267 11.114 5.654 1.00 0.00 H new ATOM 0 HB2 PRO A 14 12.486 10.714 7.341 1.00 0.00 H new ATOM 0 HB3 PRO A 14 11.045 11.553 7.880 1.00 0.00 H new ATOM 0 HG2 PRO A 14 11.837 8.681 8.309 1.00 0.00 H new ATOM 0 HG3 PRO A 14 11.101 9.802 9.438 1.00 0.00 H new ATOM 0 HD2 PRO A 14 9.613 7.922 8.192 1.00 0.00 H new ATOM 0 HD3 PRO A 14 8.943 9.504 8.538 1.00 0.00 H new ATOM 206 N ASP A 15 11.493 8.468 4.689 1.00 0.00 N ATOM 207 CA ASP A 15 12.413 7.844 3.739 1.00 0.00 C ATOM 208 C ASP A 15 11.712 7.342 2.472 1.00 0.00 C ATOM 209 O ASP A 15 12.375 7.074 1.470 1.00 0.00 O ATOM 210 CB ASP A 15 13.145 6.681 4.412 1.00 0.00 C ATOM 211 CG ASP A 15 14.324 7.144 5.245 1.00 0.00 C ATOM 212 OD1 ASP A 15 14.125 7.445 6.441 1.00 0.00 O ATOM 213 OD2 ASP A 15 15.447 7.206 4.701 1.00 0.00 O ATOM 0 H ASP A 15 10.690 7.894 4.946 1.00 0.00 H new ATOM 0 HA ASP A 15 13.121 8.614 3.433 1.00 0.00 H new ATOM 0 HB2 ASP A 15 12.447 6.135 5.047 1.00 0.00 H new ATOM 0 HB3 ASP A 15 13.494 5.985 3.649 1.00 0.00 H new ATOM 218 N GLN A 16 10.386 7.190 2.506 1.00 0.00 N ATOM 219 CA GLN A 16 9.666 6.688 1.329 1.00 0.00 C ATOM 220 C GLN A 16 8.155 6.912 1.436 1.00 0.00 C ATOM 221 O GLN A 16 7.641 7.301 2.485 1.00 0.00 O ATOM 222 CB GLN A 16 9.947 5.189 1.169 1.00 0.00 C ATOM 223 CG GLN A 16 10.260 4.765 -0.257 1.00 0.00 C ATOM 224 CD GLN A 16 11.730 4.454 -0.466 1.00 0.00 C ATOM 225 OE1 GLN A 16 12.020 3.234 -0.904 1.00 0.00 O flip ATOM 226 NE2 GLN A 16 12.594 5.299 -0.235 1.00 0.00 N flip ATOM 0 H GLN A 16 9.799 7.401 3.313 1.00 0.00 H new ATOM 0 HA GLN A 16 10.021 7.242 0.460 1.00 0.00 H new ATOM 0 HB2 GLN A 16 10.786 4.917 1.810 1.00 0.00 H new ATOM 0 HB3 GLN A 16 9.081 4.628 1.522 1.00 0.00 H new ATOM 0 HG2 GLN A 16 9.667 3.885 -0.509 1.00 0.00 H new ATOM 0 HG3 GLN A 16 9.960 5.558 -0.942 1.00 0.00 H new ATOM 0 HE21 GLN A 16 12.326 6.224 0.100 1.00 0.00 H new ATOM 0 HE22 GLN A 16 13.578 5.074 -0.379 1.00 0.00 H new ATOM 235 N VAL A 17 7.453 6.634 0.338 1.00 0.00 N ATOM 236 CA VAL A 17 5.997 6.763 0.283 1.00 0.00 C ATOM 237 C VAL A 17 5.413 5.522 -0.378 1.00 0.00 C ATOM 238 O VAL A 17 5.749 5.204 -1.519 1.00 0.00 O ATOM 239 CB VAL A 17 5.548 8.018 -0.495 1.00 0.00 C ATOM 240 CG1 VAL A 17 5.503 9.228 0.425 1.00 0.00 C ATOM 241 CG2 VAL A 17 6.460 8.277 -1.684 1.00 0.00 C ATOM 0 H VAL A 17 7.875 6.315 -0.534 1.00 0.00 H new ATOM 0 HA VAL A 17 5.633 6.865 1.305 1.00 0.00 H new ATOM 0 HB VAL A 17 4.543 7.840 -0.877 1.00 0.00 H new ATOM 0 HG11 VAL A 17 5.184 10.104 -0.141 1.00 0.00 H new ATOM 0 HG12 VAL A 17 4.798 9.043 1.235 1.00 0.00 H new ATOM 0 HG13 VAL A 17 6.495 9.406 0.841 1.00 0.00 H new ATOM 0 HG21 VAL A 17 6.122 9.167 -2.215 1.00 0.00 H new ATOM 0 HG22 VAL A 17 7.481 8.430 -1.333 1.00 0.00 H new ATOM 0 HG23 VAL A 17 6.432 7.420 -2.357 1.00 0.00 H new ATOM 251 N CYS A 18 4.574 4.793 0.349 1.00 0.00 N ATOM 252 CA CYS A 18 4.003 3.558 -0.182 1.00 0.00 C ATOM 253 C CYS A 18 2.481 3.562 -0.213 1.00 0.00 C ATOM 254 O CYS A 18 1.825 4.158 0.642 1.00 0.00 O ATOM 255 CB CYS A 18 4.463 2.375 0.661 1.00 0.00 C ATOM 256 SG CYS A 18 6.187 1.875 0.384 1.00 0.00 S ATOM 0 H CYS A 18 4.276 5.030 1.295 1.00 0.00 H new ATOM 0 HA CYS A 18 4.355 3.476 -1.210 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.336 2.625 1.714 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.814 1.524 0.454 1.00 0.00 H new ATOM 261 N CYS A 19 1.934 2.849 -1.194 1.00 0.00 N ATOM 262 CA CYS A 19 0.488 2.711 -1.338 1.00 0.00 C ATOM 263 C CYS A 19 0.154 1.243 -1.557 1.00 0.00 C ATOM 264 O CYS A 19 0.690 0.620 -2.477 1.00 0.00 O ATOM 265 CB CYS A 19 -0.016 3.545 -2.524 1.00 0.00 C ATOM 266 SG CYS A 19 0.279 2.809 -4.143 1.00 0.00 S ATOM 0 H CYS A 19 2.474 2.355 -1.905 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.001 3.073 -0.434 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.087 3.711 -2.405 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.463 4.523 -2.492 1.00 0.00 H new ATOM 271 N PHE A 20 -0.713 0.672 -0.723 1.00 0.00 N ATOM 272 CA PHE A 20 -1.047 -0.740 -0.908 1.00 0.00 C ATOM 273 C PHE A 20 -2.513 -1.080 -0.667 1.00 0.00 C ATOM 274 O PHE A 20 -3.117 -0.657 0.315 1.00 0.00 O ATOM 275 CB PHE A 20 -0.198 -1.682 -0.036 1.00 0.00 C ATOM 276 CG PHE A 20 0.993 -1.078 0.666 1.00 0.00 C ATOM 277 CD1 PHE A 20 0.901 0.103 1.389 1.00 0.00 C ATOM 278 CD2 PHE A 20 2.215 -1.734 0.623 1.00 0.00 C ATOM 279 CE1 PHE A 20 2.005 0.612 2.048 1.00 0.00 C ATOM 280 CE2 PHE A 20 3.319 -1.226 1.276 1.00 0.00 C ATOM 281 CZ PHE A 20 3.213 -0.053 1.991 1.00 0.00 C ATOM 0 H PHE A 20 -1.179 1.139 0.055 1.00 0.00 H new ATOM 0 HA PHE A 20 -0.822 -0.901 -1.962 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -0.849 -2.123 0.719 1.00 0.00 H new ATOM 0 HB3 PHE A 20 0.158 -2.498 -0.666 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -0.041 0.629 1.437 1.00 0.00 H new ATOM 0 HD2 PHE A 20 2.303 -2.657 0.069 1.00 0.00 H new ATOM 0 HE1 PHE A 20 1.922 1.532 2.608 1.00 0.00 H new ATOM 0 HE2 PHE A 20 4.264 -1.746 1.227 1.00 0.00 H new ATOM 0 HZ PHE A 20 4.074 0.346 2.506 1.00 0.00 H new ATOM 291 N ILE A 21 -3.027 -1.941 -1.548 1.00 0.00 N ATOM 292 CA ILE A 21 -4.381 -2.479 -1.453 1.00 0.00 C ATOM 293 C ILE A 21 -4.236 -3.875 -0.877 1.00 0.00 C ATOM 294 O ILE A 21 -3.434 -4.658 -1.385 1.00 0.00 O ATOM 295 CB ILE A 21 -5.069 -2.564 -2.833 1.00 0.00 C ATOM 296 CG1 ILE A 21 -4.992 -1.220 -3.560 1.00 0.00 C ATOM 297 CG2 ILE A 21 -6.517 -3.001 -2.676 1.00 0.00 C ATOM 298 CD1 ILE A 21 -4.817 -1.350 -5.058 1.00 0.00 C ATOM 0 H ILE A 21 -2.507 -2.286 -2.355 1.00 0.00 H new ATOM 0 HA ILE A 21 -4.999 -1.829 -0.833 1.00 0.00 H new ATOM 0 HB ILE A 21 -4.544 -3.307 -3.433 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -5.901 -0.654 -3.357 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -4.160 -0.644 -3.154 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -6.989 -3.056 -3.657 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -6.552 -3.981 -2.201 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -7.050 -2.279 -2.057 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -4.770 -0.358 -5.506 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -3.893 -1.888 -5.271 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -5.661 -1.898 -5.477 1.00 0.00 H new ATOM 310 N CYS A 22 -4.924 -4.196 0.213 1.00 0.00 N ATOM 311 CA CYS A 22 -4.716 -5.519 0.799 1.00 0.00 C ATOM 312 C CYS A 22 -5.975 -6.136 1.431 1.00 0.00 C ATOM 313 O CYS A 22 -7.081 -5.598 1.309 1.00 0.00 O ATOM 314 CB CYS A 22 -3.602 -5.425 1.855 1.00 0.00 C ATOM 315 SG CYS A 22 -2.154 -4.440 1.339 1.00 0.00 S ATOM 0 H CYS A 22 -5.597 -3.596 0.690 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.438 -6.183 -0.020 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.016 -4.990 2.765 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.270 -6.432 2.106 1.00 0.00 H new ATOM 320 N ARG A 23 -5.773 -7.286 2.115 1.00 0.00 N ATOM 321 CA ARG A 23 -6.832 -8.023 2.779 1.00 0.00 C ATOM 322 C ARG A 23 -6.261 -8.642 4.074 1.00 0.00 C ATOM 323 O ARG A 23 -6.168 -9.869 4.183 1.00 0.00 O ATOM 324 CB ARG A 23 -7.334 -9.139 1.857 1.00 0.00 C ATOM 325 CG ARG A 23 -8.828 -9.398 1.970 1.00 0.00 C ATOM 326 CD ARG A 23 -9.238 -9.719 3.400 1.00 0.00 C ATOM 327 NE ARG A 23 -10.059 -10.925 3.477 1.00 0.00 N ATOM 328 CZ ARG A 23 -9.578 -12.160 3.353 1.00 0.00 C ATOM 329 NH1 ARG A 23 -8.283 -12.357 3.137 1.00 0.00 N ATOM 330 NH2 ARG A 23 -10.393 -13.201 3.443 1.00 0.00 N ATOM 0 H ARG A 23 -4.855 -7.719 2.212 1.00 0.00 H new ATOM 0 HA ARG A 23 -7.661 -7.356 3.016 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -7.096 -8.881 0.825 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -6.796 -10.059 2.088 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -9.376 -8.522 1.622 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -9.104 -10.227 1.318 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -8.346 -9.848 4.012 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -9.791 -8.877 3.816 1.00 0.00 H new ATOM 0 HE ARG A 23 -11.061 -10.814 3.635 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -7.651 -11.560 3.065 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -7.920 -13.306 3.043 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -11.389 -13.056 3.607 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -10.024 -14.147 3.348 1.00 0.00 H new ATOM 344 N GLY A 24 -5.825 -7.807 5.038 1.00 0.00 N ATOM 345 CA GLY A 24 -5.256 -8.334 6.265 1.00 0.00 C ATOM 346 C GLY A 24 -4.230 -7.394 6.880 1.00 0.00 C ATOM 347 O GLY A 24 -4.145 -7.283 8.102 1.00 0.00 O ATOM 0 H GLY A 24 -5.860 -6.789 4.982 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -6.055 -8.516 6.984 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -4.786 -9.296 6.060 1.00 0.00 H new ATOM 351 N ALA A 25 -3.449 -6.714 6.033 1.00 0.00 N ATOM 352 CA ALA A 25 -2.419 -5.776 6.512 1.00 0.00 C ATOM 353 C ALA A 25 -1.611 -5.237 5.328 1.00 0.00 C ATOM 354 O ALA A 25 -2.061 -5.327 4.186 1.00 0.00 O ATOM 355 CB ALA A 25 -1.496 -6.472 7.503 1.00 0.00 C ATOM 0 H ALA A 25 -3.507 -6.793 5.018 1.00 0.00 H new ATOM 0 HA ALA A 25 -2.908 -4.942 7.015 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -0.739 -5.769 7.850 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -2.077 -6.828 8.353 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.010 -7.317 7.016 1.00 0.00 H new ATOM 361 N ALA A 26 -0.415 -4.686 5.583 1.00 0.00 N ATOM 362 CA ALA A 26 0.412 -4.163 4.485 1.00 0.00 C ATOM 363 C ALA A 26 1.732 -3.573 4.974 1.00 0.00 C ATOM 364 O ALA A 26 2.800 -3.982 4.520 1.00 0.00 O ATOM 365 CB ALA A 26 -0.358 -3.116 3.687 1.00 0.00 C ATOM 0 H ALA A 26 -0.007 -4.592 6.513 1.00 0.00 H new ATOM 0 HA ALA A 26 0.651 -5.011 3.843 1.00 0.00 H new ATOM 0 HB1 ALA A 26 0.270 -2.740 2.879 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -1.258 -3.567 3.268 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -0.637 -2.291 4.343 1.00 0.00 H new ATOM 371 N PRO A 27 1.689 -2.573 5.872 1.00 0.00 N ATOM 372 CA PRO A 27 2.881 -1.910 6.367 1.00 0.00 C ATOM 373 C PRO A 27 3.322 -2.366 7.752 1.00 0.00 C ATOM 374 O PRO A 27 2.661 -2.075 8.749 1.00 0.00 O ATOM 375 CB PRO A 27 2.403 -0.467 6.425 1.00 0.00 C ATOM 376 CG PRO A 27 0.954 -0.562 6.812 1.00 0.00 C ATOM 377 CD PRO A 27 0.486 -1.958 6.452 1.00 0.00 C ATOM 0 HA PRO A 27 3.752 -2.108 5.743 1.00 0.00 H new ATOM 0 HB2 PRO A 27 2.971 0.110 7.155 1.00 0.00 H new ATOM 0 HB3 PRO A 27 2.524 0.030 5.462 1.00 0.00 H new ATOM 0 HG2 PRO A 27 0.827 -0.377 7.879 1.00 0.00 H new ATOM 0 HG3 PRO A 27 0.365 0.189 6.286 1.00 0.00 H new ATOM 0 HD2 PRO A 27 0.136 -2.504 7.328 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -0.339 -1.936 5.740 1.00 0.00 H new ATOM 385 N LEU A 28 4.459 -3.050 7.815 1.00 0.00 N ATOM 386 CA LEU A 28 4.999 -3.501 9.096 1.00 0.00 C ATOM 387 C LEU A 28 5.719 -2.339 9.784 1.00 0.00 C ATOM 388 O LEU A 28 6.753 -1.875 9.302 1.00 0.00 O ATOM 389 CB LEU A 28 5.968 -4.668 8.889 1.00 0.00 C ATOM 390 CG LEU A 28 6.442 -5.352 10.172 1.00 0.00 C ATOM 391 CD1 LEU A 28 6.698 -6.831 9.926 1.00 0.00 C ATOM 392 CD2 LEU A 28 7.695 -4.675 10.706 1.00 0.00 C ATOM 0 H LEU A 28 5.022 -3.304 7.003 1.00 0.00 H new ATOM 0 HA LEU A 28 4.177 -3.843 9.725 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.486 -5.412 8.255 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.840 -4.304 8.346 1.00 0.00 H new ATOM 0 HG LEU A 28 5.655 -5.260 10.921 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.035 -7.301 10.850 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.778 -7.309 9.590 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.466 -6.945 9.161 1.00 0.00 H new ATOM 0 HD21 LEU A 28 8.018 -5.175 11.619 1.00 0.00 H new ATOM 0 HD22 LEU A 28 8.487 -4.735 9.960 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.479 -3.629 10.922 1.00 0.00 H new ATOM 404 N PRO A 29 5.178 -1.839 10.914 1.00 0.00 N ATOM 405 CA PRO A 29 5.768 -0.717 11.653 1.00 0.00 C ATOM 406 C PRO A 29 7.293 -0.771 11.702 1.00 0.00 C ATOM 407 O PRO A 29 7.871 -1.667 12.318 1.00 0.00 O ATOM 408 CB PRO A 29 5.178 -0.892 13.049 1.00 0.00 C ATOM 409 CG PRO A 29 3.831 -1.484 12.812 1.00 0.00 C ATOM 410 CD PRO A 29 3.939 -2.321 11.560 1.00 0.00 C ATOM 0 HA PRO A 29 5.547 0.244 11.187 1.00 0.00 H new ATOM 0 HB2 PRO A 29 5.797 -1.547 13.663 1.00 0.00 H new ATOM 0 HB3 PRO A 29 5.106 0.062 13.572 1.00 0.00 H new ATOM 0 HG2 PRO A 29 3.522 -2.095 13.660 1.00 0.00 H new ATOM 0 HG3 PRO A 29 3.081 -0.703 12.692 1.00 0.00 H new ATOM 0 HD2 PRO A 29 3.998 -3.384 11.794 1.00 0.00 H new ATOM 0 HD3 PRO A 29 3.072 -2.185 10.913 1.00 0.00 H new ATOM 418 N SER A 30 7.940 0.190 11.045 1.00 0.00 N ATOM 419 CA SER A 30 9.397 0.238 11.014 1.00 0.00 C ATOM 420 C SER A 30 9.911 1.688 11.077 1.00 0.00 C ATOM 421 O SER A 30 10.803 1.984 11.872 1.00 0.00 O ATOM 422 CB SER A 30 9.914 -0.433 9.741 1.00 0.00 C ATOM 423 OG SER A 30 9.957 -1.842 9.889 1.00 0.00 O ATOM 0 H SER A 30 7.480 0.941 10.530 1.00 0.00 H new ATOM 0 HA SER A 30 9.769 -0.296 11.889 1.00 0.00 H new ATOM 0 HB2 SER A 30 9.270 -0.172 8.901 1.00 0.00 H new ATOM 0 HB3 SER A 30 10.910 -0.058 9.507 1.00 0.00 H new ATOM 0 HG SER A 30 9.367 -2.112 10.624 1.00 0.00 H new ATOM 429 N GLU A 31 9.379 2.598 10.228 1.00 0.00 N ATOM 430 CA GLU A 31 9.858 3.982 10.233 1.00 0.00 C ATOM 431 C GLU A 31 8.792 4.964 9.740 1.00 0.00 C ATOM 432 O GLU A 31 9.119 5.966 9.105 1.00 0.00 O ATOM 433 CB GLU A 31 11.097 4.095 9.343 1.00 0.00 C ATOM 434 CG GLU A 31 10.984 3.312 8.043 1.00 0.00 C ATOM 435 CD GLU A 31 12.266 2.585 7.687 1.00 0.00 C ATOM 436 OE1 GLU A 31 13.349 3.194 7.813 1.00 0.00 O ATOM 437 OE2 GLU A 31 12.187 1.406 7.282 1.00 0.00 O ATOM 0 H GLU A 31 8.640 2.399 9.553 1.00 0.00 H new ATOM 0 HA GLU A 31 10.100 4.243 11.263 1.00 0.00 H new ATOM 0 HB2 GLU A 31 11.273 5.145 9.111 1.00 0.00 H new ATOM 0 HB3 GLU A 31 11.966 3.741 9.897 1.00 0.00 H new ATOM 0 HG2 GLU A 31 10.172 2.589 8.128 1.00 0.00 H new ATOM 0 HG3 GLU A 31 10.721 3.994 7.234 1.00 0.00 H new ATOM 444 N GLY A 32 7.521 4.689 10.034 1.00 0.00 N ATOM 445 CA GLY A 32 6.458 5.594 9.598 1.00 0.00 C ATOM 446 C GLY A 32 5.077 5.089 9.963 1.00 0.00 C ATOM 447 O GLY A 32 4.943 4.089 10.668 1.00 0.00 O ATOM 0 H GLY A 32 7.208 3.871 10.557 1.00 0.00 H new ATOM 0 HA2 GLY A 32 6.613 6.574 10.048 1.00 0.00 H new ATOM 0 HA3 GLY A 32 6.519 5.726 8.518 1.00 0.00 H new ATOM 451 N GLU A 33 4.043 5.782 9.488 1.00 0.00 N ATOM 452 CA GLU A 33 2.668 5.383 9.782 1.00 0.00 C ATOM 453 C GLU A 33 1.844 5.289 8.492 1.00 0.00 C ATOM 454 O GLU A 33 2.411 5.266 7.399 1.00 0.00 O ATOM 455 CB GLU A 33 2.024 6.376 10.753 1.00 0.00 C ATOM 456 CG GLU A 33 1.800 7.757 10.157 1.00 0.00 C ATOM 457 CD GLU A 33 2.766 8.791 10.702 1.00 0.00 C ATOM 458 OE1 GLU A 33 3.893 8.889 10.171 1.00 0.00 O ATOM 459 OE2 GLU A 33 2.396 9.504 11.658 1.00 0.00 O ATOM 0 H GLU A 33 4.129 6.614 8.904 1.00 0.00 H new ATOM 0 HA GLU A 33 2.688 4.398 10.249 1.00 0.00 H new ATOM 0 HB2 GLU A 33 1.067 5.975 11.087 1.00 0.00 H new ATOM 0 HB3 GLU A 33 2.657 6.469 11.636 1.00 0.00 H new ATOM 0 HG2 GLU A 33 1.905 7.702 9.073 1.00 0.00 H new ATOM 0 HG3 GLU A 33 0.778 8.076 10.362 1.00 0.00 H new ATOM 466 N CYS A 34 0.509 5.235 8.609 1.00 0.00 N ATOM 467 CA CYS A 34 -0.350 5.140 7.425 1.00 0.00 C ATOM 468 C CYS A 34 -1.736 5.714 7.700 1.00 0.00 C ATOM 469 O CYS A 34 -2.025 6.171 8.806 1.00 0.00 O ATOM 470 CB CYS A 34 -0.479 3.682 6.964 1.00 0.00 C ATOM 471 SG CYS A 34 1.073 2.725 7.011 1.00 0.00 S ATOM 0 H CYS A 34 0.009 5.255 9.498 1.00 0.00 H new ATOM 0 HA CYS A 34 0.118 5.726 6.634 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.217 3.181 7.591 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.866 3.671 5.945 1.00 0.00 H new ATOM 476 N ASN A 35 -2.589 5.687 6.679 1.00 0.00 N ATOM 477 CA ASN A 35 -3.952 6.207 6.800 1.00 0.00 C ATOM 478 C ASN A 35 -4.886 5.526 5.798 1.00 0.00 C ATOM 479 O ASN A 35 -4.432 4.890 4.847 1.00 0.00 O ATOM 480 CB ASN A 35 -3.960 7.721 6.574 1.00 0.00 C ATOM 481 CG ASN A 35 -4.192 8.495 7.856 1.00 0.00 C ATOM 482 OD1 ASN A 35 -5.308 8.934 8.137 1.00 0.00 O ATOM 483 ND2 ASN A 35 -3.136 8.668 8.643 1.00 0.00 N ATOM 0 H ASN A 35 -2.362 5.311 5.758 1.00 0.00 H new ATOM 0 HA ASN A 35 -4.311 5.993 7.807 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -3.009 8.025 6.136 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -4.738 7.974 5.854 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -3.232 9.182 9.519 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -2.230 8.287 8.371 1.00 0.00 H new ATOM 490 N PRO A 36 -6.211 5.648 6.004 1.00 0.00 N ATOM 491 CA PRO A 36 -7.214 5.040 5.122 1.00 0.00 C ATOM 492 C PRO A 36 -7.282 5.717 3.755 1.00 0.00 C ATOM 493 O PRO A 36 -7.255 6.943 3.655 1.00 0.00 O ATOM 494 CB PRO A 36 -8.539 5.236 5.878 1.00 0.00 C ATOM 495 CG PRO A 36 -8.159 5.680 7.252 1.00 0.00 C ATOM 496 CD PRO A 36 -6.838 6.377 7.112 1.00 0.00 C ATOM 0 HA PRO A 36 -6.978 3.997 4.913 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -9.164 5.980 5.385 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -9.112 4.309 5.911 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -8.912 6.350 7.667 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -8.081 4.829 7.929 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -6.960 7.436 6.884 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -6.247 6.314 8.026 1.00 0.00 H new ATOM 504 N HIS A 37 -7.372 4.905 2.704 1.00 0.00 N ATOM 505 CA HIS A 37 -7.447 5.422 1.333 1.00 0.00 C ATOM 506 C HIS A 37 -7.758 4.286 0.361 1.00 0.00 C ATOM 507 O HIS A 37 -6.874 3.505 0.012 1.00 0.00 O ATOM 508 CB HIS A 37 -6.127 6.093 0.945 1.00 0.00 C ATOM 509 CG HIS A 37 -6.235 6.965 -0.267 1.00 0.00 C ATOM 510 ND1 HIS A 37 -5.352 7.989 -0.538 1.00 0.00 N ATOM 511 CD2 HIS A 37 -7.131 6.964 -1.282 1.00 0.00 C ATOM 512 CE1 HIS A 37 -5.702 8.581 -1.666 1.00 0.00 C ATOM 513 NE2 HIS A 37 -6.777 7.978 -2.138 1.00 0.00 N ATOM 0 H HIS A 37 -7.395 3.888 2.772 1.00 0.00 H new ATOM 0 HA HIS A 37 -8.246 6.162 1.283 1.00 0.00 H new ATOM 0 HB2 HIS A 37 -5.773 6.692 1.784 1.00 0.00 H new ATOM 0 HB3 HIS A 37 -5.377 5.323 0.764 1.00 0.00 H new ATOM 0 HD2 HIS A 37 -7.968 6.291 -1.397 1.00 0.00 H new ATOM 0 HE1 HIS A 37 -5.194 9.417 -2.124 1.00 0.00 H new ATOM 0 HE2 HIS A 37 -7.266 8.225 -2.999 1.00 0.00 H new ATOM 522 N PRO A 38 -9.025 4.173 -0.089 1.00 0.00 N ATOM 523 CA PRO A 38 -9.455 3.125 -1.014 1.00 0.00 C ATOM 524 C PRO A 38 -8.371 2.717 -2.011 1.00 0.00 C ATOM 525 O PRO A 38 -7.884 1.584 -1.972 1.00 0.00 O ATOM 526 CB PRO A 38 -10.637 3.781 -1.719 1.00 0.00 C ATOM 527 CG PRO A 38 -11.257 4.647 -0.671 1.00 0.00 C ATOM 528 CD PRO A 38 -10.148 5.061 0.271 1.00 0.00 C ATOM 0 HA PRO A 38 -9.697 2.193 -0.503 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -10.312 4.367 -2.579 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -11.343 3.037 -2.089 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -11.727 5.521 -1.121 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -12.037 4.106 -0.135 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -9.885 6.111 0.141 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -10.440 4.933 1.313 1.00 0.00 H new ATOM 536 N THR A 39 -7.998 3.645 -2.895 1.00 0.00 N ATOM 537 CA THR A 39 -6.966 3.382 -3.904 1.00 0.00 C ATOM 538 C THR A 39 -6.239 4.684 -4.279 1.00 0.00 C ATOM 539 O THR A 39 -6.235 5.637 -3.500 1.00 0.00 O ATOM 540 CB THR A 39 -7.599 2.743 -5.145 1.00 0.00 C ATOM 541 OG1 THR A 39 -8.639 3.558 -5.654 1.00 0.00 O ATOM 542 CG2 THR A 39 -8.180 1.369 -4.882 1.00 0.00 C ATOM 0 H THR A 39 -8.394 4.584 -2.934 1.00 0.00 H new ATOM 0 HA THR A 39 -6.234 2.689 -3.488 1.00 0.00 H new ATOM 0 HB THR A 39 -6.786 2.644 -5.864 1.00 0.00 H new ATOM 0 HG1 THR A 39 -9.029 3.134 -6.447 1.00 0.00 H new ATOM 0 HG21 THR A 39 -8.612 0.974 -5.802 1.00 0.00 H new ATOM 0 HG22 THR A 39 -7.392 0.701 -4.535 1.00 0.00 H new ATOM 0 HG23 THR A 39 -8.955 1.442 -4.119 1.00 0.00 H new ATOM 550 N ALA A 40 -5.620 4.728 -5.467 1.00 0.00 N ATOM 551 CA ALA A 40 -4.897 5.931 -5.905 1.00 0.00 C ATOM 552 C ALA A 40 -4.586 5.883 -7.403 1.00 0.00 C ATOM 553 O ALA A 40 -4.827 4.873 -8.064 1.00 0.00 O ATOM 554 CB ALA A 40 -3.611 6.085 -5.106 1.00 0.00 C ATOM 0 H ALA A 40 -5.604 3.956 -6.134 1.00 0.00 H new ATOM 0 HA ALA A 40 -5.539 6.794 -5.725 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -3.082 6.979 -5.437 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -3.850 6.176 -4.046 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -2.979 5.211 -5.262 1.00 0.00 H new ATOM 560 N PRO A 41 -4.042 6.986 -7.959 1.00 0.00 N ATOM 561 CA PRO A 41 -3.697 7.073 -9.380 1.00 0.00 C ATOM 562 C PRO A 41 -2.351 6.424 -9.701 1.00 0.00 C ATOM 563 O PRO A 41 -2.245 5.624 -10.629 1.00 0.00 O ATOM 564 CB PRO A 41 -3.641 8.579 -9.624 1.00 0.00 C ATOM 565 CG PRO A 41 -3.217 9.162 -8.319 1.00 0.00 C ATOM 566 CD PRO A 41 -3.726 8.236 -7.240 1.00 0.00 C ATOM 0 HA PRO A 41 -4.413 6.545 -10.010 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -2.933 8.825 -10.416 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -4.612 8.966 -9.933 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -2.132 9.252 -8.270 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -3.626 10.164 -8.193 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -2.975 8.073 -6.468 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -4.607 8.646 -6.746 1.00 0.00 H new ATOM 574 N TRP A 42 -1.333 6.755 -8.910 1.00 0.00 N ATOM 575 CA TRP A 42 0.000 6.184 -9.093 1.00 0.00 C ATOM 576 C TRP A 42 -0.034 4.718 -8.652 1.00 0.00 C ATOM 577 O TRP A 42 0.523 3.849 -9.338 1.00 0.00 O ATOM 578 CB TRP A 42 1.069 6.961 -8.308 1.00 0.00 C ATOM 579 CG TRP A 42 0.741 7.240 -6.870 1.00 0.00 C ATOM 580 CD1 TRP A 42 -0.100 8.204 -6.390 1.00 0.00 C ATOM 581 CD2 TRP A 42 1.283 6.573 -5.723 1.00 0.00 C ATOM 582 NE1 TRP A 42 -0.118 8.173 -5.016 1.00 0.00 N ATOM 583 CE2 TRP A 42 0.722 7.181 -4.583 1.00 0.00 C ATOM 584 CE3 TRP A 42 2.185 5.519 -5.547 1.00 0.00 C ATOM 585 CZ2 TRP A 42 1.037 6.771 -3.290 1.00 0.00 C ATOM 586 CZ3 TRP A 42 2.494 5.113 -4.261 1.00 0.00 C ATOM 587 CH2 TRP A 42 1.924 5.738 -3.150 1.00 0.00 C ATOM 0 H TRP A 42 -1.405 7.416 -8.136 1.00 0.00 H new ATOM 0 HA TRP A 42 0.272 6.254 -10.146 1.00 0.00 H new ATOM 0 HB2 TRP A 42 2.003 6.400 -8.347 1.00 0.00 H new ATOM 0 HB3 TRP A 42 1.246 7.911 -8.813 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -0.668 8.890 -7.001 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -0.667 8.788 -4.416 1.00 0.00 H new ATOM 0 HE3 TRP A 42 2.633 5.031 -6.400 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 0.597 7.251 -2.428 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 3.188 4.299 -4.114 1.00 0.00 H new ATOM 0 HH2 TRP A 42 2.189 5.399 -2.159 1.00 0.00 H new ATOM 598 N CYS A 43 -0.738 4.426 -7.522 1.00 0.00 N ATOM 599 CA CYS A 43 -0.868 3.042 -7.056 1.00 0.00 C ATOM 600 C CYS A 43 -1.154 2.130 -8.257 1.00 0.00 C ATOM 601 O CYS A 43 -0.412 1.186 -8.526 1.00 0.00 O ATOM 602 CB CYS A 43 -2.024 2.934 -6.078 1.00 0.00 C ATOM 603 SG CYS A 43 -1.565 2.074 -4.555 1.00 0.00 S ATOM 0 H CYS A 43 -1.208 5.120 -6.940 1.00 0.00 H new ATOM 0 HA CYS A 43 0.058 2.742 -6.565 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -2.383 3.934 -5.833 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -2.850 2.407 -6.554 1.00 0.00 H new ATOM 608 N ARG A 44 -2.238 2.441 -8.996 1.00 0.00 N ATOM 609 CA ARG A 44 -2.606 1.665 -10.175 1.00 0.00 C ATOM 610 C ARG A 44 -1.718 2.057 -11.367 1.00 0.00 C ATOM 611 O ARG A 44 -1.414 1.209 -12.206 1.00 0.00 O ATOM 612 CB ARG A 44 -4.073 1.919 -10.527 1.00 0.00 C ATOM 613 CG ARG A 44 -4.596 1.023 -11.639 1.00 0.00 C ATOM 614 CD ARG A 44 -5.369 1.816 -12.682 1.00 0.00 C ATOM 615 NE ARG A 44 -5.336 1.172 -13.993 1.00 0.00 N ATOM 616 CZ ARG A 44 -5.601 1.801 -15.135 1.00 0.00 C ATOM 617 NH1 ARG A 44 -5.921 3.089 -15.133 1.00 0.00 N ATOM 618 NH2 ARG A 44 -5.545 1.139 -16.283 1.00 0.00 N ATOM 0 H ARG A 44 -2.864 3.220 -8.791 1.00 0.00 H new ATOM 0 HA ARG A 44 -2.463 0.607 -9.956 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -4.683 1.771 -9.636 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -4.191 2.961 -10.825 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -3.761 0.510 -12.117 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -5.241 0.254 -11.214 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -6.404 1.928 -12.359 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -4.949 2.819 -12.760 1.00 0.00 H new ATOM 0 HE ARG A 44 -5.096 0.182 -14.035 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -5.965 3.602 -14.253 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -6.123 3.566 -16.012 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -5.299 0.149 -16.289 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -5.748 1.620 -17.159 1.00 0.00 H new ATOM 632 N GLU A 45 -1.297 3.346 -11.455 1.00 0.00 N ATOM 633 CA GLU A 45 -0.442 3.786 -12.579 1.00 0.00 C ATOM 634 C GLU A 45 0.642 2.746 -12.926 1.00 0.00 C ATOM 635 O GLU A 45 0.947 2.571 -14.106 1.00 0.00 O ATOM 636 CB GLU A 45 0.234 5.113 -12.241 1.00 0.00 C ATOM 637 CG GLU A 45 1.020 5.706 -13.399 1.00 0.00 C ATOM 638 CD GLU A 45 0.326 6.900 -14.024 1.00 0.00 C ATOM 639 OE1 GLU A 45 0.117 7.905 -13.313 1.00 0.00 O ATOM 640 OE2 GLU A 45 -0.011 6.829 -15.225 1.00 0.00 O ATOM 0 H GLU A 45 -1.529 4.076 -10.781 1.00 0.00 H new ATOM 0 HA GLU A 45 -1.093 3.904 -13.446 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -0.525 5.828 -11.924 1.00 0.00 H new ATOM 0 HB3 GLU A 45 0.905 4.965 -11.395 1.00 0.00 H new ATOM 0 HG2 GLU A 45 2.007 6.007 -13.047 1.00 0.00 H new ATOM 0 HG3 GLU A 45 1.173 4.940 -14.159 1.00 0.00 H new ATOM 647 N GLY A 46 1.239 2.043 -11.929 1.00 0.00 N ATOM 648 CA GLY A 46 2.266 1.060 -12.295 1.00 0.00 C ATOM 649 C GLY A 46 2.364 -0.109 -11.338 1.00 0.00 C ATOM 650 O GLY A 46 3.303 -0.900 -11.424 1.00 0.00 O ATOM 0 H GLY A 46 1.039 2.134 -10.933 1.00 0.00 H new ATOM 0 HA2 GLY A 46 2.053 0.682 -13.295 1.00 0.00 H new ATOM 0 HA3 GLY A 46 3.233 1.560 -12.343 1.00 0.00 H new ATOM 654 N ALA A 47 1.403 -0.240 -10.428 1.00 0.00 N ATOM 655 CA ALA A 47 1.418 -1.335 -9.484 1.00 0.00 C ATOM 656 C ALA A 47 0.343 -2.343 -9.794 1.00 0.00 C ATOM 657 O ALA A 47 -0.670 -2.412 -9.100 1.00 0.00 O ATOM 658 CB ALA A 47 1.239 -0.821 -8.072 1.00 0.00 C ATOM 0 H ALA A 47 0.613 0.397 -10.330 1.00 0.00 H new ATOM 0 HA ALA A 47 2.387 -1.827 -9.569 1.00 0.00 H new ATOM 0 HB1 ALA A 47 1.253 -1.659 -7.375 1.00 0.00 H new ATOM 0 HB2 ALA A 47 2.050 -0.134 -7.829 1.00 0.00 H new ATOM 0 HB3 ALA A 47 0.285 -0.299 -7.993 1.00 0.00 H new ATOM 664 N VAL A 48 0.588 -3.144 -10.822 1.00 0.00 N ATOM 665 CA VAL A 48 -0.371 -4.209 -11.207 1.00 0.00 C ATOM 666 C VAL A 48 -1.218 -4.579 -9.993 1.00 0.00 C ATOM 667 O VAL A 48 -2.314 -4.043 -9.827 1.00 0.00 O ATOM 668 CB VAL A 48 0.344 -5.470 -11.742 1.00 0.00 C ATOM 669 CG1 VAL A 48 0.389 -5.451 -13.262 1.00 0.00 C ATOM 670 CG2 VAL A 48 1.747 -5.590 -11.164 1.00 0.00 C ATOM 0 H VAL A 48 1.423 -3.091 -11.405 1.00 0.00 H new ATOM 0 HA VAL A 48 -0.999 -3.823 -12.010 1.00 0.00 H new ATOM 0 HB VAL A 48 -0.225 -6.343 -11.423 1.00 0.00 H new ATOM 0 HG11 VAL A 48 0.896 -6.346 -13.622 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -0.627 -5.426 -13.656 1.00 0.00 H new ATOM 0 HG13 VAL A 48 0.930 -4.567 -13.599 1.00 0.00 H new ATOM 0 HG21 VAL A 48 2.227 -6.486 -11.557 1.00 0.00 H new ATOM 0 HG22 VAL A 48 2.331 -4.713 -11.443 1.00 0.00 H new ATOM 0 HG23 VAL A 48 1.688 -5.657 -10.078 1.00 0.00 H new ATOM 680 N GLU A 49 -0.705 -5.451 -9.113 1.00 0.00 N ATOM 681 CA GLU A 49 -1.464 -5.798 -7.897 1.00 0.00 C ATOM 682 C GLU A 49 -0.815 -6.898 -7.034 1.00 0.00 C ATOM 683 O GLU A 49 0.369 -6.824 -6.713 1.00 0.00 O ATOM 684 CB GLU A 49 -2.915 -6.141 -8.254 1.00 0.00 C ATOM 685 CG GLU A 49 -3.896 -5.398 -7.366 1.00 0.00 C ATOM 686 CD GLU A 49 -4.991 -6.298 -6.824 1.00 0.00 C ATOM 687 OE1 GLU A 49 -4.758 -7.520 -6.718 1.00 0.00 O ATOM 688 OE2 GLU A 49 -6.082 -5.779 -6.505 1.00 0.00 O ATOM 0 H GLU A 49 0.198 -5.915 -9.210 1.00 0.00 H new ATOM 0 HA GLU A 49 -1.450 -4.909 -7.267 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -3.104 -5.889 -9.297 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -3.072 -7.215 -8.153 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -3.357 -4.947 -6.533 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -4.348 -4.583 -7.932 1.00 0.00 H new ATOM 695 N TRP A 50 -1.637 -7.876 -6.635 1.00 0.00 N ATOM 696 CA TRP A 50 -1.233 -9.020 -5.747 1.00 0.00 C ATOM 697 C TRP A 50 0.229 -9.007 -5.306 1.00 0.00 C ATOM 698 O TRP A 50 1.160 -8.841 -6.095 1.00 0.00 O ATOM 699 CB TRP A 50 -1.564 -10.352 -6.407 1.00 0.00 C ATOM 700 CG TRP A 50 -3.040 -10.589 -6.547 1.00 0.00 C ATOM 701 CD1 TRP A 50 -3.686 -11.124 -7.624 1.00 0.00 C ATOM 702 CD2 TRP A 50 -4.057 -10.295 -5.575 1.00 0.00 C ATOM 703 NE1 TRP A 50 -5.038 -11.180 -7.385 1.00 0.00 N ATOM 704 CE2 TRP A 50 -5.291 -10.677 -6.135 1.00 0.00 C ATOM 705 CE3 TRP A 50 -4.045 -9.747 -4.287 1.00 0.00 C ATOM 706 CZ2 TRP A 50 -6.497 -10.527 -5.452 1.00 0.00 C ATOM 707 CZ3 TRP A 50 -5.241 -9.597 -3.610 1.00 0.00 C ATOM 708 CH2 TRP A 50 -6.453 -9.986 -4.194 1.00 0.00 C ATOM 0 H TRP A 50 -2.618 -7.914 -6.912 1.00 0.00 H new ATOM 0 HA TRP A 50 -1.817 -8.890 -4.836 1.00 0.00 H new ATOM 0 HB2 TRP A 50 -1.101 -10.387 -7.393 1.00 0.00 H new ATOM 0 HB3 TRP A 50 -1.126 -11.160 -5.821 1.00 0.00 H new ATOM 0 HD1 TRP A 50 -3.204 -11.455 -8.532 1.00 0.00 H new ATOM 0 HE1 TRP A 50 -5.740 -11.538 -8.033 1.00 0.00 H new ATOM 0 HE3 TRP A 50 -3.115 -9.446 -3.829 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 -7.433 -10.827 -5.899 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 -5.241 -9.174 -2.616 1.00 0.00 H new ATOM 0 HH2 TRP A 50 -7.372 -9.857 -3.641 1.00 0.00 H new ATOM 719 N VAL A 51 0.378 -9.215 -4.003 1.00 0.00 N ATOM 720 CA VAL A 51 1.668 -9.264 -3.316 1.00 0.00 C ATOM 721 C VAL A 51 1.457 -9.933 -1.955 1.00 0.00 C ATOM 722 O VAL A 51 0.470 -9.655 -1.282 1.00 0.00 O ATOM 723 CB VAL A 51 2.252 -7.844 -3.118 1.00 0.00 C ATOM 724 CG1 VAL A 51 3.189 -7.790 -1.917 1.00 0.00 C ATOM 725 CG2 VAL A 51 2.969 -7.385 -4.378 1.00 0.00 C ATOM 0 H VAL A 51 -0.414 -9.358 -3.377 1.00 0.00 H new ATOM 0 HA VAL A 51 2.377 -9.831 -3.919 1.00 0.00 H new ATOM 0 HB VAL A 51 1.422 -7.165 -2.921 1.00 0.00 H new ATOM 0 HG11 VAL A 51 3.581 -6.779 -1.807 1.00 0.00 H new ATOM 0 HG12 VAL A 51 2.642 -8.067 -1.016 1.00 0.00 H new ATOM 0 HG13 VAL A 51 4.015 -8.485 -2.068 1.00 0.00 H new ATOM 0 HG21 VAL A 51 3.374 -6.385 -4.222 1.00 0.00 H new ATOM 0 HG22 VAL A 51 3.782 -8.074 -4.606 1.00 0.00 H new ATOM 0 HG23 VAL A 51 2.266 -7.366 -5.211 1.00 0.00 H new ATOM 735 N PRO A 52 2.348 -10.844 -1.541 1.00 0.00 N ATOM 736 CA PRO A 52 2.200 -11.558 -0.269 1.00 0.00 C ATOM 737 C PRO A 52 2.749 -10.804 0.944 1.00 0.00 C ATOM 738 O PRO A 52 3.939 -10.496 1.007 1.00 0.00 O ATOM 739 CB PRO A 52 3.015 -12.824 -0.514 1.00 0.00 C ATOM 740 CG PRO A 52 4.110 -12.393 -1.431 1.00 0.00 C ATOM 741 CD PRO A 52 3.543 -11.284 -2.285 1.00 0.00 C ATOM 0 HA PRO A 52 1.151 -11.716 -0.020 1.00 0.00 H new ATOM 0 HB2 PRO A 52 3.413 -13.226 0.418 1.00 0.00 H new ATOM 0 HB3 PRO A 52 2.405 -13.607 -0.965 1.00 0.00 H new ATOM 0 HG2 PRO A 52 4.974 -12.044 -0.866 1.00 0.00 H new ATOM 0 HG3 PRO A 52 4.448 -13.225 -2.049 1.00 0.00 H new ATOM 0 HD2 PRO A 52 4.258 -10.471 -2.411 1.00 0.00 H new ATOM 0 HD3 PRO A 52 3.285 -11.639 -3.283 1.00 0.00 H new ATOM 749 N TYR A 53 1.879 -10.547 1.926 1.00 0.00 N ATOM 750 CA TYR A 53 2.287 -9.875 3.157 1.00 0.00 C ATOM 751 C TYR A 53 2.033 -10.819 4.331 1.00 0.00 C ATOM 752 O TYR A 53 0.909 -11.277 4.535 1.00 0.00 O ATOM 753 CB TYR A 53 1.529 -8.552 3.333 1.00 0.00 C ATOM 754 CG TYR A 53 2.021 -7.697 4.484 1.00 0.00 C ATOM 755 CD1 TYR A 53 3.292 -7.129 4.472 1.00 0.00 C ATOM 756 CD2 TYR A 53 1.206 -7.452 5.581 1.00 0.00 C ATOM 757 CE1 TYR A 53 3.732 -6.343 5.525 1.00 0.00 C ATOM 758 CE2 TYR A 53 1.640 -6.669 6.634 1.00 0.00 C ATOM 759 CZ TYR A 53 2.901 -6.118 6.600 1.00 0.00 C ATOM 760 OH TYR A 53 3.335 -5.341 7.648 1.00 0.00 O ATOM 0 H TYR A 53 0.890 -10.795 1.890 1.00 0.00 H new ATOM 0 HA TYR A 53 3.348 -9.631 3.111 1.00 0.00 H new ATOM 0 HB2 TYR A 53 1.607 -7.977 2.410 1.00 0.00 H new ATOM 0 HB3 TYR A 53 0.472 -8.770 3.484 1.00 0.00 H new ATOM 0 HD1 TYR A 53 3.945 -7.304 3.629 1.00 0.00 H new ATOM 0 HD2 TYR A 53 0.215 -7.881 5.612 1.00 0.00 H new ATOM 0 HE1 TYR A 53 4.721 -5.909 5.503 1.00 0.00 H new ATOM 0 HE2 TYR A 53 0.993 -6.490 7.480 1.00 0.00 H new ATOM 0 HH TYR A 53 2.629 -5.280 8.325 1.00 0.00 H new ATOM 770 N SER A 54 3.090 -11.126 5.079 1.00 0.00 N ATOM 771 CA SER A 54 2.993 -12.054 6.230 1.00 0.00 C ATOM 772 C SER A 54 1.694 -11.848 7.033 1.00 0.00 C ATOM 773 O SER A 54 1.017 -12.822 7.360 1.00 0.00 O ATOM 774 CB SER A 54 4.197 -11.862 7.152 1.00 0.00 C ATOM 775 OG SER A 54 5.396 -12.277 6.519 1.00 0.00 O ATOM 0 H SER A 54 4.026 -10.753 4.919 1.00 0.00 H new ATOM 0 HA SER A 54 2.981 -13.069 5.832 1.00 0.00 H new ATOM 0 HB2 SER A 54 4.277 -10.813 7.437 1.00 0.00 H new ATOM 0 HB3 SER A 54 4.051 -12.432 8.070 1.00 0.00 H new ATOM 0 HG SER A 54 6.151 -12.142 7.129 1.00 0.00 H new ATOM 781 N THR A 55 1.343 -10.592 7.370 1.00 0.00 N ATOM 782 CA THR A 55 0.128 -10.338 8.147 1.00 0.00 C ATOM 783 C THR A 55 -1.150 -10.420 7.280 1.00 0.00 C ATOM 784 O THR A 55 -2.211 -10.759 7.806 1.00 0.00 O ATOM 785 CB THR A 55 0.216 -8.958 8.798 1.00 0.00 C ATOM 786 OG1 THR A 55 1.375 -8.858 9.606 1.00 0.00 O ATOM 787 CG2 THR A 55 -0.979 -8.630 9.668 1.00 0.00 C ATOM 0 H THR A 55 1.874 -9.758 7.120 1.00 0.00 H new ATOM 0 HA THR A 55 0.058 -11.114 8.910 1.00 0.00 H new ATOM 0 HB THR A 55 0.249 -8.249 7.970 1.00 0.00 H new ATOM 0 HG1 THR A 55 1.414 -7.967 10.013 1.00 0.00 H new ATOM 0 HG21 THR A 55 -0.853 -7.637 10.100 1.00 0.00 H new ATOM 0 HG22 THR A 55 -1.886 -8.651 9.063 1.00 0.00 H new ATOM 0 HG23 THR A 55 -1.060 -9.366 10.468 1.00 0.00 H new ATOM 795 N GLY A 56 -1.083 -10.103 5.960 1.00 0.00 N ATOM 796 CA GLY A 56 -2.313 -10.169 5.151 1.00 0.00 C ATOM 797 C GLY A 56 -2.048 -10.246 3.640 1.00 0.00 C ATOM 798 O GLY A 56 -0.890 -10.175 3.209 1.00 0.00 O ATOM 0 H GLY A 56 -0.240 -9.816 5.463 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -2.892 -11.041 5.455 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -2.924 -9.291 5.361 1.00 0.00 H new ATOM 802 N GLN A 57 -3.108 -10.400 2.814 1.00 0.00 N ATOM 803 CA GLN A 57 -2.914 -10.473 1.362 1.00 0.00 C ATOM 804 C GLN A 57 -2.930 -9.068 0.768 1.00 0.00 C ATOM 805 O GLN A 57 -3.956 -8.393 0.792 1.00 0.00 O ATOM 806 CB GLN A 57 -4.003 -11.329 0.715 1.00 0.00 C ATOM 807 CG GLN A 57 -3.560 -12.004 -0.573 1.00 0.00 C ATOM 808 CD GLN A 57 -4.688 -12.749 -1.259 1.00 0.00 C ATOM 809 OE1 GLN A 57 -4.640 -13.971 -1.408 1.00 0.00 O ATOM 810 NE2 GLN A 57 -5.712 -12.016 -1.680 1.00 0.00 N ATOM 0 H GLN A 57 -4.077 -10.474 3.123 1.00 0.00 H new ATOM 0 HA GLN A 57 -1.948 -10.937 1.162 1.00 0.00 H new ATOM 0 HB2 GLN A 57 -4.323 -12.092 1.424 1.00 0.00 H new ATOM 0 HB3 GLN A 57 -4.871 -10.703 0.508 1.00 0.00 H new ATOM 0 HG2 GLN A 57 -3.159 -11.253 -1.253 1.00 0.00 H new ATOM 0 HG3 GLN A 57 -2.750 -12.700 -0.354 1.00 0.00 H new ATOM 0 HE21 GLN A 57 -5.710 -11.006 -1.535 1.00 0.00 H new ATOM 0 HE22 GLN A 57 -6.501 -12.463 -2.148 1.00 0.00 H new ATOM 819 N CYS A 58 -1.785 -8.613 0.265 1.00 0.00 N ATOM 820 CA CYS A 58 -1.695 -7.263 -0.290 1.00 0.00 C ATOM 821 C CYS A 58 -1.781 -7.241 -1.825 1.00 0.00 C ATOM 822 O CYS A 58 -2.071 -8.261 -2.442 1.00 0.00 O ATOM 823 CB CYS A 58 -0.398 -6.603 0.166 1.00 0.00 C ATOM 824 SG CYS A 58 -0.572 -5.657 1.705 1.00 0.00 S ATOM 0 H CYS A 58 -0.918 -9.149 0.230 1.00 0.00 H new ATOM 0 HA CYS A 58 -2.553 -6.705 0.085 1.00 0.00 H new ATOM 0 HB2 CYS A 58 0.363 -7.371 0.305 1.00 0.00 H new ATOM 0 HB3 CYS A 58 -0.041 -5.939 -0.621 1.00 0.00 H new ATOM 829 N ARG A 59 -1.533 -6.060 -2.435 1.00 0.00 N ATOM 830 CA ARG A 59 -1.591 -5.899 -3.903 1.00 0.00 C ATOM 831 C ARG A 59 -1.456 -4.413 -4.235 1.00 0.00 C ATOM 832 O ARG A 59 -2.405 -3.651 -4.066 1.00 0.00 O ATOM 833 CB ARG A 59 -2.912 -6.457 -4.459 1.00 0.00 C ATOM 834 CG ARG A 59 -4.146 -5.669 -4.050 1.00 0.00 C ATOM 835 CD ARG A 59 -5.335 -6.583 -3.799 1.00 0.00 C ATOM 836 NE ARG A 59 -6.598 -5.848 -3.784 1.00 0.00 N ATOM 837 CZ ARG A 59 -7.714 -6.302 -3.217 1.00 0.00 C ATOM 838 NH1 ARG A 59 -7.730 -7.487 -2.620 1.00 0.00 N ATOM 839 NH2 ARG A 59 -8.818 -5.567 -3.248 1.00 0.00 N ATOM 0 H ARG A 59 -1.291 -5.206 -1.933 1.00 0.00 H new ATOM 0 HA ARG A 59 -0.776 -6.457 -4.365 1.00 0.00 H new ATOM 0 HB2 ARG A 59 -2.854 -6.479 -5.547 1.00 0.00 H new ATOM 0 HB3 ARG A 59 -3.027 -7.488 -4.125 1.00 0.00 H new ATOM 0 HG2 ARG A 59 -3.930 -5.096 -3.148 1.00 0.00 H new ATOM 0 HG3 ARG A 59 -4.396 -4.952 -4.832 1.00 0.00 H new ATOM 0 HD2 ARG A 59 -5.372 -7.351 -4.572 1.00 0.00 H new ATOM 0 HD3 ARG A 59 -5.203 -7.096 -2.846 1.00 0.00 H new ATOM 0 HE ARG A 59 -6.626 -4.933 -4.234 1.00 0.00 H new ATOM 0 HH11 ARG A 59 -6.884 -8.056 -2.593 1.00 0.00 H new ATOM 0 HH12 ARG A 59 -8.588 -7.829 -2.188 1.00 0.00 H new ATOM 0 HH21 ARG A 59 -8.811 -4.656 -3.706 1.00 0.00 H new ATOM 0 HH22 ARG A 59 -9.674 -5.913 -2.814 1.00 0.00 H new ATOM 853 N THR A 60 -0.255 -3.996 -4.652 1.00 0.00 N ATOM 854 CA THR A 60 0.013 -2.561 -4.939 1.00 0.00 C ATOM 855 C THR A 60 1.516 -2.278 -5.181 1.00 0.00 C ATOM 856 O THR A 60 2.229 -3.145 -5.687 1.00 0.00 O ATOM 857 CB THR A 60 -0.497 -1.736 -3.771 1.00 0.00 C ATOM 858 OG1 THR A 60 -0.776 -2.573 -2.661 1.00 0.00 O ATOM 859 CG2 THR A 60 -1.756 -0.963 -4.102 1.00 0.00 C ATOM 0 H THR A 60 0.544 -4.613 -4.800 1.00 0.00 H new ATOM 0 HA THR A 60 -0.506 -2.289 -5.858 1.00 0.00 H new ATOM 0 HB THR A 60 0.294 -1.024 -3.537 1.00 0.00 H new ATOM 0 HG1 THR A 60 0.010 -3.123 -2.460 1.00 0.00 H new ATOM 0 HG21 THR A 60 -2.073 -0.393 -3.229 1.00 0.00 H new ATOM 0 HG22 THR A 60 -1.557 -0.281 -4.929 1.00 0.00 H new ATOM 0 HG23 THR A 60 -2.546 -1.658 -4.387 1.00 0.00 H new ATOM 867 N THR A 61 2.000 -1.052 -4.845 1.00 0.00 N ATOM 868 CA THR A 61 3.422 -0.708 -5.079 1.00 0.00 C ATOM 869 C THR A 61 4.056 0.145 -3.942 1.00 0.00 C ATOM 870 O THR A 61 3.402 0.457 -2.938 1.00 0.00 O ATOM 871 CB THR A 61 3.554 0.072 -6.396 1.00 0.00 C ATOM 872 OG1 THR A 61 4.908 0.242 -6.772 1.00 0.00 O ATOM 873 CG2 THR A 61 2.910 1.444 -6.348 1.00 0.00 C ATOM 0 H THR A 61 1.443 -0.308 -4.424 1.00 0.00 H new ATOM 0 HA THR A 61 3.959 -1.656 -5.115 1.00 0.00 H new ATOM 0 HB THR A 61 3.028 -0.538 -7.131 1.00 0.00 H new ATOM 0 HG1 THR A 61 4.953 0.741 -7.615 1.00 0.00 H new ATOM 0 HG21 THR A 61 3.040 1.941 -7.310 1.00 0.00 H new ATOM 0 HG22 THR A 61 1.846 1.339 -6.134 1.00 0.00 H new ATOM 0 HG23 THR A 61 3.380 2.040 -5.566 1.00 0.00 H new ATOM 881 N CYS A 62 5.342 0.546 -4.139 1.00 0.00 N ATOM 882 CA CYS A 62 6.085 1.372 -3.184 1.00 0.00 C ATOM 883 C CYS A 62 7.076 2.251 -3.945 1.00 0.00 C ATOM 884 O CYS A 62 7.526 1.881 -5.028 1.00 0.00 O ATOM 885 CB CYS A 62 6.862 0.490 -2.207 1.00 0.00 C ATOM 886 SG CYS A 62 5.996 0.141 -0.648 1.00 0.00 S ATOM 0 H CYS A 62 5.881 0.298 -4.969 1.00 0.00 H new ATOM 0 HA CYS A 62 5.378 1.987 -2.628 1.00 0.00 H new ATOM 0 HB2 CYS A 62 7.094 -0.455 -2.698 1.00 0.00 H new ATOM 0 HB3 CYS A 62 7.812 0.973 -1.979 1.00 0.00 H new ATOM 891 N ILE A 63 7.424 3.401 -3.376 1.00 0.00 N ATOM 892 CA ILE A 63 8.375 4.321 -4.013 1.00 0.00 C ATOM 893 C ILE A 63 8.759 5.470 -3.086 1.00 0.00 C ATOM 894 O ILE A 63 8.093 5.721 -2.084 1.00 0.00 O ATOM 895 CB ILE A 63 7.811 4.946 -5.307 1.00 0.00 C ATOM 896 CG1 ILE A 63 6.352 5.372 -5.099 1.00 0.00 C ATOM 897 CG2 ILE A 63 7.964 3.999 -6.492 1.00 0.00 C ATOM 898 CD1 ILE A 63 5.350 4.238 -5.180 1.00 0.00 C ATOM 0 H ILE A 63 7.065 3.722 -2.477 1.00 0.00 H new ATOM 0 HA ILE A 63 9.248 3.711 -4.246 1.00 0.00 H new ATOM 0 HB ILE A 63 8.390 5.839 -5.542 1.00 0.00 H new ATOM 0 HG12 ILE A 63 6.262 5.851 -4.124 1.00 0.00 H new ATOM 0 HG13 ILE A 63 6.095 6.122 -5.848 1.00 0.00 H new ATOM 0 HG21 ILE A 63 7.557 4.468 -7.388 1.00 0.00 H new ATOM 0 HG22 ILE A 63 9.020 3.777 -6.646 1.00 0.00 H new ATOM 0 HG23 ILE A 63 7.424 3.074 -6.290 1.00 0.00 H new ATOM 0 HD11 ILE A 63 4.345 4.629 -5.021 1.00 0.00 H new ATOM 0 HD12 ILE A 63 5.407 3.772 -6.164 1.00 0.00 H new ATOM 0 HD13 ILE A 63 5.576 3.497 -4.413 1.00 0.00 H new ATOM 910 N PRO A 64 9.844 6.193 -3.423 1.00 0.00 N ATOM 911 CA PRO A 64 10.332 7.325 -2.653 1.00 0.00 C ATOM 912 C PRO A 64 9.856 8.658 -3.227 1.00 0.00 C ATOM 913 O PRO A 64 9.582 8.764 -4.423 1.00 0.00 O ATOM 914 CB PRO A 64 11.839 7.182 -2.825 1.00 0.00 C ATOM 915 CG PRO A 64 12.013 6.619 -4.205 1.00 0.00 C ATOM 916 CD PRO A 64 10.702 5.965 -4.595 1.00 0.00 C ATOM 0 HA PRO A 64 9.985 7.325 -1.620 1.00 0.00 H new ATOM 0 HB2 PRO A 64 12.342 8.144 -2.723 1.00 0.00 H new ATOM 0 HB3 PRO A 64 12.263 6.519 -2.071 1.00 0.00 H new ATOM 0 HG2 PRO A 64 12.274 7.407 -4.911 1.00 0.00 H new ATOM 0 HG3 PRO A 64 12.825 5.892 -4.224 1.00 0.00 H new ATOM 0 HD2 PRO A 64 10.281 6.414 -5.494 1.00 0.00 H new ATOM 0 HD3 PRO A 64 10.829 4.902 -4.799 1.00 0.00 H new ATOM 924 N TYR A 65 9.767 9.674 -2.375 1.00 0.00 N ATOM 925 CA TYR A 65 9.334 10.996 -2.806 1.00 0.00 C ATOM 926 C TYR A 65 10.231 12.071 -2.190 1.00 0.00 C ATOM 927 O TYR A 65 11.419 11.840 -1.965 1.00 0.00 O ATOM 928 CB TYR A 65 7.860 11.220 -2.430 1.00 0.00 C ATOM 929 CG TYR A 65 7.624 11.523 -0.963 1.00 0.00 C ATOM 930 CD1 TYR A 65 8.117 10.688 0.033 1.00 0.00 C ATOM 931 CD2 TYR A 65 6.908 12.650 -0.577 1.00 0.00 C ATOM 932 CE1 TYR A 65 7.901 10.967 1.370 1.00 0.00 C ATOM 933 CE2 TYR A 65 6.689 12.935 0.757 1.00 0.00 C ATOM 934 CZ TYR A 65 7.187 12.091 1.727 1.00 0.00 C ATOM 935 OH TYR A 65 6.971 12.372 3.056 1.00 0.00 O ATOM 0 H TYR A 65 9.989 9.606 -1.382 1.00 0.00 H new ATOM 0 HA TYR A 65 9.420 11.064 -3.890 1.00 0.00 H new ATOM 0 HB2 TYR A 65 7.467 12.044 -3.026 1.00 0.00 H new ATOM 0 HB3 TYR A 65 7.290 10.331 -2.701 1.00 0.00 H new ATOM 0 HD1 TYR A 65 8.678 9.807 -0.242 1.00 0.00 H new ATOM 0 HD2 TYR A 65 6.516 13.314 -1.333 1.00 0.00 H new ATOM 0 HE1 TYR A 65 8.290 10.307 2.131 1.00 0.00 H new ATOM 0 HE2 TYR A 65 6.130 13.815 1.039 1.00 0.00 H new ATOM 0 HH TYR A 65 6.452 13.200 3.135 1.00 0.00 H new