USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 220 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 1 CYS N :NH3+ -123:sc= 0.0899 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0103) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -1.42! X(o=-1.4!,f=-0.95) USER MOD Single : A 15 HIS : no HD1:sc=-0.00849 X(o=-0.0085,f=-0.015) USER MOD Single : A 16 ASN : amide:sc=-0.00223 X(o=-0.0022,f=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 130:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 161:sc= 0.047 (180deg=-0.0417) USER MOD Single : A 24 HIS : no HD1:sc= 0 X(o=0,f=-0.012) USER MOD Single : A 31 SER OG : rot 14:sc= 0.0966 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -4.270 3.835 7.614 1.00 0.00 N ATOM 2 CA CYS A 1 -3.327 4.694 6.850 1.00 0.00 C ATOM 3 C CYS A 1 -3.679 6.154 6.981 1.00 0.00 C ATOM 4 O CYS A 1 -4.737 6.515 7.496 1.00 0.00 O ATOM 5 CB CYS A 1 -3.226 4.219 5.363 1.00 0.00 C ATOM 6 SG CYS A 1 -4.777 4.200 4.384 1.00 0.00 S ATOM 0 H1 CYS A 1 -3.739 3.258 8.296 1.00 0.00 H new ATOM 0 H2 CYS A 1 -4.951 4.434 8.123 1.00 0.00 H new ATOM 0 H3 CYS A 1 -4.781 3.212 6.957 1.00 0.00 H new ATOM 0 HA CYS A 1 -2.333 4.586 7.283 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -2.510 4.862 4.850 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.810 3.211 5.357 1.00 0.00 H new ATOM 13 N THR A 2 -2.769 7.038 6.493 1.00 0.00 N ATOM 14 CA THR A 2 -2.911 8.480 6.547 1.00 0.00 C ATOM 15 C THR A 2 -2.378 9.038 5.240 1.00 0.00 C ATOM 16 O THR A 2 -2.872 10.053 4.752 1.00 0.00 O ATOM 17 CB THR A 2 -2.266 9.088 7.809 1.00 0.00 C ATOM 18 OG1 THR A 2 -2.566 10.474 7.974 1.00 0.00 O ATOM 19 CG2 THR A 2 -0.737 8.857 7.884 1.00 0.00 C ATOM 0 H THR A 2 -1.903 6.739 6.045 1.00 0.00 H new ATOM 0 HA THR A 2 -3.960 8.761 6.644 1.00 0.00 H new ATOM 0 HB THR A 2 -2.721 8.546 8.638 1.00 0.00 H new ATOM 0 HG1 THR A 2 -2.134 10.807 8.788 1.00 0.00 H new ATOM 0 HG21 THR A 2 -0.345 9.309 8.795 1.00 0.00 H new ATOM 0 HG22 THR A 2 -0.531 7.787 7.892 1.00 0.00 H new ATOM 0 HG23 THR A 2 -0.257 9.312 7.018 1.00 0.00 H new ATOM 27 N THR A 3 -1.340 8.383 4.653 1.00 0.00 N ATOM 28 CA THR A 3 -0.676 8.788 3.425 1.00 0.00 C ATOM 29 C THR A 3 -0.549 7.539 2.579 1.00 0.00 C ATOM 30 O THR A 3 -0.818 6.430 3.038 1.00 0.00 O ATOM 31 CB THR A 3 0.694 9.459 3.654 1.00 0.00 C ATOM 32 OG1 THR A 3 1.517 8.735 4.568 1.00 0.00 O ATOM 33 CG2 THR A 3 0.481 10.889 4.195 1.00 0.00 C ATOM 0 H THR A 3 -0.944 7.532 5.051 1.00 0.00 H new ATOM 0 HA THR A 3 -1.268 9.556 2.926 1.00 0.00 H new ATOM 0 HB THR A 3 1.207 9.477 2.692 1.00 0.00 H new ATOM 0 HG1 THR A 3 2.373 9.200 4.677 1.00 0.00 H new ATOM 0 HG21 THR A 3 1.448 11.364 4.357 1.00 0.00 H new ATOM 0 HG22 THR A 3 -0.092 11.470 3.472 1.00 0.00 H new ATOM 0 HG23 THR A 3 -0.064 10.844 5.138 1.00 0.00 H new ATOM 41 N SER A 4 -0.070 7.713 1.312 1.00 0.00 N ATOM 42 CA SER A 4 0.248 6.694 0.319 1.00 0.00 C ATOM 43 C SER A 4 1.534 5.941 0.645 1.00 0.00 C ATOM 44 O SER A 4 1.697 4.792 0.252 1.00 0.00 O ATOM 45 CB SER A 4 0.298 7.284 -1.124 1.00 0.00 C ATOM 46 OG SER A 4 1.173 8.404 -1.244 1.00 0.00 O ATOM 0 H SER A 4 0.111 8.650 0.951 1.00 0.00 H new ATOM 0 HA SER A 4 -0.566 5.971 0.357 1.00 0.00 H new ATOM 0 HB2 SER A 4 0.618 6.506 -1.817 1.00 0.00 H new ATOM 0 HB3 SER A 4 -0.707 7.583 -1.422 1.00 0.00 H new ATOM 0 HG SER A 4 1.164 8.729 -2.169 1.00 0.00 H new ATOM 52 N LYS A 5 2.442 6.599 1.426 1.00 0.00 N ATOM 53 CA LYS A 5 3.732 6.130 1.913 1.00 0.00 C ATOM 54 C LYS A 5 3.599 5.319 3.200 1.00 0.00 C ATOM 55 O LYS A 5 4.539 4.660 3.640 1.00 0.00 O ATOM 56 CB LYS A 5 4.679 7.346 2.110 1.00 0.00 C ATOM 57 CG LYS A 5 6.159 7.014 2.376 1.00 0.00 C ATOM 58 CD LYS A 5 7.073 8.247 2.288 1.00 0.00 C ATOM 59 CE LYS A 5 8.566 7.919 2.440 1.00 0.00 C ATOM 60 NZ LYS A 5 8.863 7.344 3.773 1.00 0.00 N ATOM 0 H LYS A 5 2.253 7.549 1.746 1.00 0.00 H new ATOM 0 HA LYS A 5 4.158 5.458 1.168 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.622 7.973 1.220 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.305 7.941 2.943 1.00 0.00 H new ATOM 0 HG2 LYS A 5 6.254 6.567 3.366 1.00 0.00 H new ATOM 0 HG3 LYS A 5 6.494 6.267 1.656 1.00 0.00 H new ATOM 0 HD2 LYS A 5 6.914 8.739 1.328 1.00 0.00 H new ATOM 0 HD3 LYS A 5 6.785 8.958 3.062 1.00 0.00 H new ATOM 0 HE2 LYS A 5 8.866 7.215 1.664 1.00 0.00 H new ATOM 0 HE3 LYS A 5 9.155 8.824 2.294 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 9.886 7.182 3.861 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 8.553 8.005 4.513 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 8.359 6.441 3.882 1.00 0.00 H new ATOM 74 N GLU A 6 2.370 5.317 3.800 1.00 0.00 N ATOM 75 CA GLU A 6 1.942 4.522 4.943 1.00 0.00 C ATOM 76 C GLU A 6 1.317 3.212 4.465 1.00 0.00 C ATOM 77 O GLU A 6 1.031 2.313 5.253 1.00 0.00 O ATOM 78 CB GLU A 6 0.944 5.334 5.824 1.00 0.00 C ATOM 79 CG GLU A 6 0.632 4.771 7.227 1.00 0.00 C ATOM 80 CD GLU A 6 1.908 4.666 8.061 1.00 0.00 C ATOM 81 OE1 GLU A 6 2.536 5.729 8.318 1.00 0.00 O ATOM 82 OE2 GLU A 6 2.269 3.525 8.454 1.00 0.00 O ATOM 0 H GLU A 6 1.620 5.918 3.459 1.00 0.00 H new ATOM 0 HA GLU A 6 2.811 4.281 5.556 1.00 0.00 H new ATOM 0 HB2 GLU A 6 1.340 6.342 5.944 1.00 0.00 H new ATOM 0 HB3 GLU A 6 0.005 5.423 5.278 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -0.087 5.416 7.732 1.00 0.00 H new ATOM 0 HG3 GLU A 6 0.169 3.788 7.136 1.00 0.00 H new ATOM 89 N CYS A 7 1.132 3.087 3.121 1.00 0.00 N ATOM 90 CA CYS A 7 0.668 1.913 2.410 1.00 0.00 C ATOM 91 C CYS A 7 1.786 1.370 1.542 1.00 0.00 C ATOM 92 O CYS A 7 1.531 0.691 0.552 1.00 0.00 O ATOM 93 CB CYS A 7 -0.551 2.243 1.507 1.00 0.00 C ATOM 94 SG CYS A 7 -2.063 2.565 2.451 1.00 0.00 S ATOM 0 H CYS A 7 1.321 3.864 2.488 1.00 0.00 H new ATOM 0 HA CYS A 7 0.364 1.172 3.150 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.318 3.115 0.896 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.726 1.412 0.824 1.00 0.00 H new ATOM 99 N TRP A 8 3.073 1.630 1.899 1.00 0.00 N ATOM 100 CA TRP A 8 4.239 1.017 1.274 1.00 0.00 C ATOM 101 C TRP A 8 4.814 0.057 2.288 1.00 0.00 C ATOM 102 O TRP A 8 4.983 0.414 3.453 1.00 0.00 O ATOM 103 CB TRP A 8 5.331 2.004 0.811 1.00 0.00 C ATOM 104 CG TRP A 8 4.916 2.972 -0.283 1.00 0.00 C ATOM 105 CD1 TRP A 8 3.777 3.080 -1.031 1.00 0.00 C ATOM 106 CD2 TRP A 8 5.764 4.052 -0.684 1.00 0.00 C ATOM 107 NE1 TRP A 8 3.812 4.227 -1.794 1.00 0.00 N ATOM 108 CE2 TRP A 8 5.041 4.830 -1.610 1.00 0.00 C ATOM 109 CE3 TRP A 8 7.051 4.389 -0.297 1.00 0.00 C ATOM 110 CZ2 TRP A 8 5.597 5.983 -2.155 1.00 0.00 C ATOM 111 CZ3 TRP A 8 7.620 5.543 -0.852 1.00 0.00 C ATOM 112 CH2 TRP A 8 6.900 6.333 -1.764 1.00 0.00 C ATOM 0 H TRP A 8 3.315 2.284 2.643 1.00 0.00 H new ATOM 0 HA TRP A 8 3.908 0.530 0.357 1.00 0.00 H new ATOM 0 HB2 TRP A 8 5.665 2.580 1.674 1.00 0.00 H new ATOM 0 HB3 TRP A 8 6.189 1.431 0.459 1.00 0.00 H new ATOM 0 HD1 TRP A 8 2.965 2.368 -1.025 1.00 0.00 H new ATOM 0 HE1 TRP A 8 3.060 4.571 -2.391 1.00 0.00 H new ATOM 0 HE3 TRP A 8 7.598 3.782 0.409 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 5.044 6.590 -2.857 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 8.624 5.829 -0.575 1.00 0.00 H new ATOM 0 HH2 TRP A 8 7.356 7.224 -2.171 1.00 0.00 H new ATOM 123 N SER A 9 5.080 -1.203 1.833 1.00 0.00 N ATOM 124 CA SER A 9 5.488 -2.380 2.591 1.00 0.00 C ATOM 125 C SER A 9 4.262 -3.024 3.235 1.00 0.00 C ATOM 126 O SER A 9 4.240 -3.290 4.435 1.00 0.00 O ATOM 127 CB SER A 9 6.677 -2.142 3.577 1.00 0.00 C ATOM 128 OG SER A 9 7.321 -3.352 3.968 1.00 0.00 O ATOM 0 H SER A 9 5.002 -1.418 0.839 1.00 0.00 H new ATOM 0 HA SER A 9 5.914 -3.093 1.885 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.407 -1.483 3.107 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.309 -1.628 4.465 1.00 0.00 H new ATOM 0 HG SER A 9 8.057 -3.147 4.582 1.00 0.00 H new ATOM 134 N VAL A 10 3.197 -3.246 2.412 1.00 0.00 N ATOM 135 CA VAL A 10 1.873 -3.676 2.830 1.00 0.00 C ATOM 136 C VAL A 10 1.618 -5.052 2.283 1.00 0.00 C ATOM 137 O VAL A 10 1.392 -6.004 3.027 1.00 0.00 O ATOM 138 CB VAL A 10 0.787 -2.650 2.449 1.00 0.00 C ATOM 139 CG1 VAL A 10 0.696 -2.286 0.944 1.00 0.00 C ATOM 140 CG2 VAL A 10 -0.581 -3.034 3.057 1.00 0.00 C ATOM 0 H VAL A 10 3.263 -3.119 1.402 1.00 0.00 H new ATOM 0 HA VAL A 10 1.828 -3.731 3.918 1.00 0.00 H new ATOM 0 HB VAL A 10 1.117 -1.715 2.903 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -0.101 -1.558 0.793 1.00 0.00 H new ATOM 0 HG12 VAL A 10 1.644 -1.860 0.615 1.00 0.00 H new ATOM 0 HG13 VAL A 10 0.481 -3.184 0.365 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -1.327 -2.292 2.771 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -0.882 -4.013 2.686 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -0.500 -3.067 4.143 1.00 0.00 H new ATOM 150 N CYS A 11 1.661 -5.154 0.937 1.00 0.00 N ATOM 151 CA CYS A 11 1.417 -6.337 0.138 1.00 0.00 C ATOM 152 C CYS A 11 2.676 -6.677 -0.628 1.00 0.00 C ATOM 153 O CYS A 11 2.678 -7.576 -1.463 1.00 0.00 O ATOM 154 CB CYS A 11 0.237 -6.139 -0.844 1.00 0.00 C ATOM 155 SG CYS A 11 -1.355 -5.871 -0.005 1.00 0.00 S ATOM 0 H CYS A 11 1.884 -4.346 0.356 1.00 0.00 H new ATOM 0 HA CYS A 11 1.146 -7.154 0.807 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.449 -5.286 -1.489 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.158 -7.014 -1.488 1.00 0.00 H new ATOM 160 N GLN A 12 3.794 -5.966 -0.319 1.00 0.00 N ATOM 161 CA GLN A 12 5.160 -6.297 -0.688 1.00 0.00 C ATOM 162 C GLN A 12 5.893 -6.710 0.574 1.00 0.00 C ATOM 163 O GLN A 12 7.105 -6.916 0.566 1.00 0.00 O ATOM 164 CB GLN A 12 5.885 -5.155 -1.455 1.00 0.00 C ATOM 165 CG GLN A 12 5.423 -3.717 -1.157 1.00 0.00 C ATOM 166 CD GLN A 12 6.494 -2.706 -1.597 1.00 0.00 C ATOM 167 OE1 GLN A 12 7.453 -3.047 -2.299 1.00 0.00 O ATOM 168 NE2 GLN A 12 6.297 -1.418 -1.180 1.00 0.00 N ATOM 0 H GLN A 12 3.742 -5.104 0.224 1.00 0.00 H new ATOM 0 HA GLN A 12 5.149 -7.124 -1.398 1.00 0.00 H new ATOM 0 HB2 GLN A 12 6.951 -5.222 -1.236 1.00 0.00 H new ATOM 0 HB3 GLN A 12 5.767 -5.335 -2.524 1.00 0.00 H new ATOM 0 HG2 GLN A 12 4.487 -3.514 -1.678 1.00 0.00 H new ATOM 0 HG3 GLN A 12 5.225 -3.606 -0.091 1.00 0.00 H new ATOM 0 HE21 GLN A 12 5.489 -1.187 -0.601 1.00 0.00 H new ATOM 0 HE22 GLN A 12 6.958 -0.689 -1.448 1.00 0.00 H new ATOM 177 N ARG A 13 5.119 -6.901 1.680 1.00 0.00 N ATOM 178 CA ARG A 13 5.491 -7.573 2.909 1.00 0.00 C ATOM 179 C ARG A 13 4.791 -8.928 2.954 1.00 0.00 C ATOM 180 O ARG A 13 5.110 -9.773 3.790 1.00 0.00 O ATOM 181 CB ARG A 13 5.112 -6.691 4.127 1.00 0.00 C ATOM 182 CG ARG A 13 5.664 -7.140 5.491 1.00 0.00 C ATOM 183 CD ARG A 13 5.408 -6.095 6.586 1.00 0.00 C ATOM 184 NE ARG A 13 5.990 -6.599 7.878 1.00 0.00 N ATOM 185 CZ ARG A 13 5.979 -5.870 9.036 1.00 0.00 C ATOM 186 NH1 ARG A 13 5.429 -4.622 9.073 1.00 0.00 N ATOM 187 NH2 ARG A 13 6.525 -6.401 10.169 1.00 0.00 N ATOM 0 H ARG A 13 4.159 -6.558 1.714 1.00 0.00 H new ATOM 0 HA ARG A 13 6.568 -7.735 2.946 1.00 0.00 H new ATOM 0 HB2 ARG A 13 5.458 -5.675 3.935 1.00 0.00 H new ATOM 0 HB3 ARG A 13 4.025 -6.650 4.195 1.00 0.00 H new ATOM 0 HG2 ARG A 13 5.202 -8.085 5.776 1.00 0.00 H new ATOM 0 HG3 ARG A 13 6.735 -7.322 5.407 1.00 0.00 H new ATOM 0 HD2 ARG A 13 5.862 -5.142 6.313 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.338 -5.918 6.697 1.00 0.00 H new ATOM 0 HE ARG A 13 6.413 -7.527 7.892 1.00 0.00 H new ATOM 0 HH11 ARG A 13 5.019 -4.220 8.230 1.00 0.00 H new ATOM 0 HH12 ARG A 13 5.428 -4.091 9.944 1.00 0.00 H new ATOM 0 HH21 ARG A 13 6.937 -7.334 10.148 1.00 0.00 H new ATOM 0 HH22 ARG A 13 6.521 -5.865 11.037 1.00 0.00 H new ATOM 201 N LEU A 14 3.816 -9.166 2.024 1.00 0.00 N ATOM 202 CA LEU A 14 3.029 -10.381 1.888 1.00 0.00 C ATOM 203 C LEU A 14 3.478 -11.133 0.657 1.00 0.00 C ATOM 204 O LEU A 14 3.702 -12.341 0.716 1.00 0.00 O ATOM 205 CB LEU A 14 1.503 -10.098 1.771 1.00 0.00 C ATOM 206 CG LEU A 14 0.890 -9.413 3.018 1.00 0.00 C ATOM 207 CD1 LEU A 14 -0.557 -8.961 2.738 1.00 0.00 C ATOM 208 CD2 LEU A 14 0.959 -10.293 4.282 1.00 0.00 C ATOM 0 H LEU A 14 3.564 -8.466 1.326 1.00 0.00 H new ATOM 0 HA LEU A 14 3.190 -10.970 2.791 1.00 0.00 H new ATOM 0 HB2 LEU A 14 1.327 -9.467 0.900 1.00 0.00 H new ATOM 0 HB3 LEU A 14 0.982 -11.039 1.594 1.00 0.00 H new ATOM 0 HG LEU A 14 1.499 -8.533 3.222 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -0.967 -8.483 3.627 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.563 -8.253 1.910 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.165 -9.828 2.479 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.514 -9.759 5.122 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.412 -11.220 4.110 1.00 0.00 H new ATOM 0 HD23 LEU A 14 2.000 -10.523 4.509 1.00 0.00 H new ATOM 220 N HIS A 15 3.598 -10.422 -0.502 1.00 0.00 N ATOM 221 CA HIS A 15 3.913 -10.981 -1.809 1.00 0.00 C ATOM 222 C HIS A 15 5.377 -10.745 -2.119 1.00 0.00 C ATOM 223 O HIS A 15 6.219 -11.537 -1.697 1.00 0.00 O ATOM 224 CB HIS A 15 2.976 -10.453 -2.931 1.00 0.00 C ATOM 225 CG HIS A 15 1.519 -10.646 -2.593 1.00 0.00 C ATOM 226 ND1 HIS A 15 0.963 -11.859 -2.247 1.00 0.00 N ATOM 227 CD2 HIS A 15 0.499 -9.743 -2.527 1.00 0.00 C ATOM 228 CE1 HIS A 15 -0.349 -11.631 -1.986 1.00 0.00 C ATOM 229 NE2 HIS A 15 -0.676 -10.362 -2.143 1.00 0.00 N ATOM 0 H HIS A 15 3.470 -9.411 -0.530 1.00 0.00 H new ATOM 0 HA HIS A 15 3.733 -12.055 -1.774 1.00 0.00 H new ATOM 0 HB2 HIS A 15 3.172 -9.394 -3.097 1.00 0.00 H new ATOM 0 HB3 HIS A 15 3.202 -10.969 -3.864 1.00 0.00 H new ATOM 0 HD2 HIS A 15 0.596 -8.690 -2.745 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -1.045 -12.399 -1.685 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -1.592 -9.933 -2.010 1.00 0.00 H new ATOM 237 N ASN A 16 5.719 -9.656 -2.860 1.00 0.00 N ATOM 238 CA ASN A 16 7.093 -9.372 -3.229 1.00 0.00 C ATOM 239 C ASN A 16 7.200 -7.915 -3.607 1.00 0.00 C ATOM 240 O ASN A 16 7.970 -7.179 -2.992 1.00 0.00 O ATOM 241 CB ASN A 16 7.634 -10.302 -4.374 1.00 0.00 C ATOM 242 CG ASN A 16 9.160 -10.212 -4.579 1.00 0.00 C ATOM 243 OD1 ASN A 16 9.627 -9.786 -5.642 1.00 0.00 O ATOM 244 ND2 ASN A 16 9.931 -10.628 -3.530 1.00 0.00 N ATOM 0 H ASN A 16 5.045 -8.972 -3.204 1.00 0.00 H new ATOM 0 HA ASN A 16 7.726 -9.584 -2.367 1.00 0.00 H new ATOM 0 HB2 ASN A 16 7.367 -11.334 -4.148 1.00 0.00 H new ATOM 0 HB3 ASN A 16 7.135 -10.041 -5.307 1.00 0.00 H new ATOM 0 HD21 ASN A 16 10.948 -10.596 -3.600 1.00 0.00 H new ATOM 0 HD22 ASN A 16 9.489 -10.970 -2.677 1.00 0.00 H new ATOM 251 N THR A 17 6.452 -7.475 -4.655 1.00 0.00 N ATOM 252 CA THR A 17 6.471 -6.125 -5.186 1.00 0.00 C ATOM 253 C THR A 17 5.032 -5.672 -5.203 1.00 0.00 C ATOM 254 O THR A 17 4.149 -6.375 -5.693 1.00 0.00 O ATOM 255 CB THR A 17 7.132 -5.990 -6.565 1.00 0.00 C ATOM 256 OG1 THR A 17 6.687 -6.976 -7.496 1.00 0.00 O ATOM 257 CG2 THR A 17 8.662 -6.109 -6.401 1.00 0.00 C ATOM 0 H THR A 17 5.806 -8.086 -5.154 1.00 0.00 H new ATOM 0 HA THR A 17 7.095 -5.494 -4.553 1.00 0.00 H new ATOM 0 HB THR A 17 6.849 -5.017 -6.966 1.00 0.00 H new ATOM 0 HG1 THR A 17 7.138 -6.842 -8.356 1.00 0.00 H new ATOM 0 HG21 THR A 17 9.141 -6.014 -7.376 1.00 0.00 H new ATOM 0 HG22 THR A 17 9.020 -5.318 -5.742 1.00 0.00 H new ATOM 0 HG23 THR A 17 8.907 -7.079 -5.969 1.00 0.00 H new ATOM 265 N SER A 18 4.792 -4.462 -4.638 1.00 0.00 N ATOM 266 CA SER A 18 3.490 -3.849 -4.542 1.00 0.00 C ATOM 267 C SER A 18 3.658 -2.354 -4.485 1.00 0.00 C ATOM 268 O SER A 18 4.623 -1.834 -3.930 1.00 0.00 O ATOM 269 CB SER A 18 2.515 -4.414 -3.462 1.00 0.00 C ATOM 270 OG SER A 18 1.149 -4.116 -3.747 1.00 0.00 O ATOM 0 H SER A 18 5.533 -3.890 -4.233 1.00 0.00 H new ATOM 0 HA SER A 18 2.957 -4.131 -5.450 1.00 0.00 H new ATOM 0 HB2 SER A 18 2.641 -5.495 -3.394 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.778 -4.000 -2.488 1.00 0.00 H new ATOM 0 HG SER A 18 0.616 -4.936 -3.685 1.00 0.00 H new ATOM 276 N LYS A 19 2.664 -1.634 -5.067 1.00 0.00 N ATOM 277 CA LYS A 19 2.489 -0.200 -4.988 1.00 0.00 C ATOM 278 C LYS A 19 1.154 -0.024 -4.320 1.00 0.00 C ATOM 279 O LYS A 19 0.150 -0.581 -4.762 1.00 0.00 O ATOM 280 CB LYS A 19 2.498 0.490 -6.382 1.00 0.00 C ATOM 281 CG LYS A 19 2.274 2.020 -6.379 1.00 0.00 C ATOM 282 CD LYS A 19 3.304 2.818 -5.557 1.00 0.00 C ATOM 283 CE LYS A 19 3.051 4.334 -5.546 1.00 0.00 C ATOM 284 NZ LYS A 19 1.774 4.665 -4.871 1.00 0.00 N ATOM 0 H LYS A 19 1.938 -2.081 -5.627 1.00 0.00 H new ATOM 0 HA LYS A 19 3.310 0.264 -4.442 1.00 0.00 H new ATOM 0 HB2 LYS A 19 3.454 0.283 -6.862 1.00 0.00 H new ATOM 0 HB3 LYS A 19 1.726 0.030 -6.999 1.00 0.00 H new ATOM 0 HG2 LYS A 19 2.294 2.379 -7.408 1.00 0.00 H new ATOM 0 HG3 LYS A 19 1.278 2.227 -5.988 1.00 0.00 H new ATOM 0 HD2 LYS A 19 3.298 2.451 -4.531 1.00 0.00 H new ATOM 0 HD3 LYS A 19 4.300 2.628 -5.958 1.00 0.00 H new ATOM 0 HE2 LYS A 19 3.874 4.838 -5.038 1.00 0.00 H new ATOM 0 HE3 LYS A 19 3.031 4.708 -6.570 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 1.778 5.667 -4.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 0.982 4.490 -5.522 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 1.665 4.071 -4.024 1.00 0.00 H new ATOM 298 N GLY A 20 1.137 0.764 -3.215 1.00 0.00 N ATOM 299 CA GLY A 20 -0.031 0.985 -2.401 1.00 0.00 C ATOM 300 C GLY A 20 -0.242 2.448 -2.215 1.00 0.00 C ATOM 301 O GLY A 20 0.702 3.229 -2.136 1.00 0.00 O ATOM 0 H GLY A 20 1.962 1.261 -2.880 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -0.906 0.539 -2.874 1.00 0.00 H new ATOM 0 HA3 GLY A 20 0.091 0.499 -1.433 1.00 0.00 H new ATOM 305 N TRP A 21 -1.535 2.841 -2.121 1.00 0.00 N ATOM 306 CA TRP A 21 -1.978 4.168 -1.798 1.00 0.00 C ATOM 307 C TRP A 21 -3.137 3.993 -0.854 1.00 0.00 C ATOM 308 O TRP A 21 -3.677 2.900 -0.706 1.00 0.00 O ATOM 309 CB TRP A 21 -2.352 5.014 -3.048 1.00 0.00 C ATOM 310 CG TRP A 21 -3.391 4.417 -3.994 1.00 0.00 C ATOM 311 CD1 TRP A 21 -4.751 4.549 -3.929 1.00 0.00 C ATOM 312 CD2 TRP A 21 -3.123 3.534 -5.100 1.00 0.00 C ATOM 313 NE1 TRP A 21 -5.355 3.800 -4.910 1.00 0.00 N ATOM 314 CE2 TRP A 21 -4.375 3.174 -5.648 1.00 0.00 C ATOM 315 CE3 TRP A 21 -1.935 3.039 -5.633 1.00 0.00 C ATOM 316 CZ2 TRP A 21 -4.458 2.315 -6.736 1.00 0.00 C ATOM 317 CZ3 TRP A 21 -2.020 2.180 -6.738 1.00 0.00 C ATOM 318 CH2 TRP A 21 -3.264 1.833 -7.286 1.00 0.00 C ATOM 0 H TRP A 21 -2.309 2.196 -2.279 1.00 0.00 H new ATOM 0 HA TRP A 21 -1.172 4.738 -1.337 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -2.719 5.982 -2.706 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -1.441 5.201 -3.617 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -5.277 5.157 -3.207 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -6.360 3.721 -5.065 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -0.979 3.308 -5.209 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -5.415 2.027 -7.146 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -1.116 1.780 -7.173 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -3.301 1.183 -8.147 1.00 0.00 H new ATOM 329 N CYS A 22 -3.534 5.102 -0.190 1.00 0.00 N ATOM 330 CA CYS A 22 -4.509 5.147 0.875 1.00 0.00 C ATOM 331 C CYS A 22 -5.752 5.834 0.351 1.00 0.00 C ATOM 332 O CYS A 22 -5.692 6.966 -0.128 1.00 0.00 O ATOM 333 CB CYS A 22 -3.891 5.951 2.057 1.00 0.00 C ATOM 334 SG CYS A 22 -4.883 6.061 3.588 1.00 0.00 S ATOM 0 H CYS A 22 -3.153 6.023 -0.407 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.776 4.148 1.220 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.930 5.502 2.307 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.689 6.964 1.710 1.00 0.00 H new ATOM 339 N ASP A 23 -6.921 5.147 0.475 1.00 0.00 N ATOM 340 CA ASP A 23 -8.252 5.646 0.180 1.00 0.00 C ATOM 341 C ASP A 23 -8.971 5.985 1.477 1.00 0.00 C ATOM 342 O ASP A 23 -10.062 6.553 1.448 1.00 0.00 O ATOM 343 CB ASP A 23 -9.069 4.581 -0.609 1.00 0.00 C ATOM 344 CG ASP A 23 -8.703 4.546 -2.099 1.00 0.00 C ATOM 345 OD1 ASP A 23 -7.804 5.311 -2.534 1.00 0.00 O ATOM 346 OD2 ASP A 23 -9.347 3.745 -2.830 1.00 0.00 O ATOM 0 H ASP A 23 -6.938 4.181 0.802 1.00 0.00 H new ATOM 0 HA ASP A 23 -8.162 6.543 -0.432 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -8.895 3.598 -0.172 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -10.133 4.793 -0.504 1.00 0.00 H new ATOM 351 N HIS A 24 -8.353 5.625 2.642 1.00 0.00 N ATOM 352 CA HIS A 24 -8.743 5.876 4.022 1.00 0.00 C ATOM 353 C HIS A 24 -9.795 4.912 4.539 1.00 0.00 C ATOM 354 O HIS A 24 -10.407 5.127 5.584 1.00 0.00 O ATOM 355 CB HIS A 24 -9.053 7.357 4.369 1.00 0.00 C ATOM 356 CG HIS A 24 -7.862 8.262 4.191 1.00 0.00 C ATOM 357 ND1 HIS A 24 -7.391 8.732 2.982 1.00 0.00 N ATOM 358 CD2 HIS A 24 -7.015 8.759 5.133 1.00 0.00 C ATOM 359 CE1 HIS A 24 -6.295 9.483 3.254 1.00 0.00 C ATOM 360 NE2 HIS A 24 -6.029 9.530 4.544 1.00 0.00 N ATOM 0 H HIS A 24 -7.480 5.098 2.608 1.00 0.00 H new ATOM 0 HA HIS A 24 -7.832 5.663 4.581 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -9.869 7.710 3.738 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -9.399 7.419 5.401 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -7.101 8.577 6.194 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -5.707 9.985 2.500 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -5.266 10.025 5.005 1.00 0.00 H new ATOM 368 N ARG A 25 -9.972 3.789 3.796 1.00 0.00 N ATOM 369 CA ARG A 25 -10.738 2.610 4.135 1.00 0.00 C ATOM 370 C ARG A 25 -9.779 1.448 4.304 1.00 0.00 C ATOM 371 O ARG A 25 -10.163 0.373 4.765 1.00 0.00 O ATOM 372 CB ARG A 25 -11.799 2.291 3.045 1.00 0.00 C ATOM 373 CG ARG A 25 -11.251 2.093 1.614 1.00 0.00 C ATOM 374 CD ARG A 25 -12.345 1.879 0.554 1.00 0.00 C ATOM 375 NE ARG A 25 -13.057 0.586 0.846 1.00 0.00 N ATOM 376 CZ ARG A 25 -14.076 0.103 0.069 1.00 0.00 C ATOM 377 NH1 ARG A 25 -14.503 0.784 -1.032 1.00 0.00 N ATOM 378 NH2 ARG A 25 -14.672 -1.079 0.405 1.00 0.00 N ATOM 0 H ARG A 25 -9.540 3.700 2.876 1.00 0.00 H new ATOM 0 HA ARG A 25 -11.279 2.787 5.065 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -12.333 1.387 3.338 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -12.528 3.101 3.026 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -10.657 2.964 1.339 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -10.579 1.235 1.608 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -13.051 2.710 0.567 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -11.904 1.851 -0.443 1.00 0.00 H new ATOM 0 HE ARG A 25 -12.767 0.044 1.660 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -14.062 1.667 -1.288 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -15.263 0.410 -1.600 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -14.357 -1.593 1.228 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -15.432 -1.448 -0.167 1.00 0.00 H new ATOM 392 N GLY A 26 -8.497 1.658 3.905 1.00 0.00 N ATOM 393 CA GLY A 26 -7.445 0.675 3.914 1.00 0.00 C ATOM 394 C GLY A 26 -6.487 1.098 2.844 1.00 0.00 C ATOM 395 O GLY A 26 -6.549 2.219 2.337 1.00 0.00 O ATOM 0 H GLY A 26 -8.182 2.564 3.558 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -6.954 0.636 4.886 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -7.839 -0.322 3.715 1.00 0.00 H new ATOM 399 N CYS A 27 -5.571 0.170 2.461 1.00 0.00 N ATOM 400 CA CYS A 27 -4.575 0.333 1.417 1.00 0.00 C ATOM 401 C CYS A 27 -5.035 -0.459 0.208 1.00 0.00 C ATOM 402 O CYS A 27 -5.784 -1.426 0.334 1.00 0.00 O ATOM 403 CB CYS A 27 -3.182 -0.187 1.865 1.00 0.00 C ATOM 404 SG CYS A 27 -2.491 0.756 3.261 1.00 0.00 S ATOM 0 H CYS A 27 -5.521 -0.747 2.904 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.474 1.394 1.187 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.265 -1.237 2.147 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.493 -0.137 1.022 1.00 0.00 H new ATOM 409 N ILE A 28 -4.579 -0.037 -1.003 1.00 0.00 N ATOM 410 CA ILE A 28 -4.972 -0.557 -2.298 1.00 0.00 C ATOM 411 C ILE A 28 -3.747 -1.231 -2.875 1.00 0.00 C ATOM 412 O ILE A 28 -2.800 -0.558 -3.261 1.00 0.00 O ATOM 413 CB ILE A 28 -5.450 0.563 -3.232 1.00 0.00 C ATOM 414 CG1 ILE A 28 -6.639 1.359 -2.626 1.00 0.00 C ATOM 415 CG2 ILE A 28 -5.800 -0.036 -4.613 1.00 0.00 C ATOM 416 CD1 ILE A 28 -8.000 0.680 -2.777 1.00 0.00 C ATOM 0 H ILE A 28 -3.893 0.714 -1.082 1.00 0.00 H new ATOM 0 HA ILE A 28 -5.805 -1.253 -2.193 1.00 0.00 H new ATOM 0 HB ILE A 28 -4.641 1.283 -3.357 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -6.446 1.525 -1.566 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -6.682 2.340 -3.100 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -6.140 0.758 -5.278 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -4.916 -0.512 -5.038 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -6.591 -0.777 -4.498 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -8.771 1.305 -2.326 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -8.221 0.538 -3.835 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -7.981 -0.289 -2.278 1.00 0.00 H new ATOM 428 N CYS A 29 -3.751 -2.586 -2.980 1.00 0.00 N ATOM 429 CA CYS A 29 -2.631 -3.388 -3.434 1.00 0.00 C ATOM 430 C CYS A 29 -2.912 -3.869 -4.844 1.00 0.00 C ATOM 431 O CYS A 29 -3.776 -4.721 -5.045 1.00 0.00 O ATOM 432 CB CYS A 29 -2.409 -4.619 -2.520 1.00 0.00 C ATOM 433 SG CYS A 29 -1.997 -4.130 -0.821 1.00 0.00 S ATOM 0 H CYS A 29 -4.568 -3.148 -2.739 1.00 0.00 H new ATOM 0 HA CYS A 29 -1.733 -2.771 -3.404 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.309 -5.234 -2.513 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.606 -5.234 -2.926 1.00 0.00 H new ATOM 438 N GLU A 30 -2.174 -3.326 -5.856 1.00 0.00 N ATOM 439 CA GLU A 30 -2.323 -3.662 -7.268 1.00 0.00 C ATOM 440 C GLU A 30 -1.067 -4.292 -7.818 1.00 0.00 C ATOM 441 O GLU A 30 -0.871 -4.362 -9.031 1.00 0.00 O ATOM 442 CB GLU A 30 -2.684 -2.419 -8.127 1.00 0.00 C ATOM 443 CG GLU A 30 -3.999 -1.725 -7.718 1.00 0.00 C ATOM 444 CD GLU A 30 -5.186 -2.681 -7.829 1.00 0.00 C ATOM 445 OE1 GLU A 30 -5.442 -3.181 -8.957 1.00 0.00 O ATOM 446 OE2 GLU A 30 -5.856 -2.919 -6.788 1.00 0.00 O ATOM 0 H GLU A 30 -1.448 -2.629 -5.688 1.00 0.00 H new ATOM 0 HA GLU A 30 -3.143 -4.378 -7.327 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -1.870 -1.697 -8.060 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -2.757 -2.722 -9.171 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -3.917 -1.360 -6.694 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -4.168 -0.856 -8.354 1.00 0.00 H new ATOM 453 N SER A 31 -0.205 -4.782 -6.903 1.00 0.00 N ATOM 454 CA SER A 31 1.025 -5.520 -7.144 1.00 0.00 C ATOM 455 C SER A 31 2.018 -4.763 -8.068 1.00 0.00 C ATOM 456 O SER A 31 2.514 -5.369 -9.053 1.00 0.00 O ATOM 457 CB SER A 31 0.757 -6.974 -7.629 1.00 0.00 C ATOM 458 OG SER A 31 1.902 -7.807 -7.484 1.00 0.00 O ATOM 459 OXT SER A 31 2.280 -3.564 -7.784 1.00 0.00 O ATOM 0 H SER A 31 -0.375 -4.656 -5.905 1.00 0.00 H new ATOM 0 HA SER A 31 1.520 -5.599 -6.176 1.00 0.00 H new ATOM 0 HB2 SER A 31 -0.073 -7.397 -7.063 1.00 0.00 H new ATOM 0 HB3 SER A 31 0.452 -6.956 -8.675 1.00 0.00 H new ATOM 0 HG SER A 31 2.560 -7.362 -6.910 1.00 0.00 H new TER 465 SER A 31