USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 197 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.528 (180deg=-0.528) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 120:sc= 0.974 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 178:sc= 1.08 (180deg=1.06) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -1.43 K(o=-1.4,f=-0.0088) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.305 8.295 -0.055 1.00 0.00 N ATOM 2 CA GLY A 1 4.789 9.281 -0.974 1.00 0.00 C ATOM 3 C GLY A 1 4.604 8.736 -2.378 1.00 0.00 C ATOM 4 O GLY A 1 3.685 9.145 -3.084 1.00 0.00 O ATOM 0 H2 GLY A 1 5.412 8.721 0.888 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.833 9.651 -0.604 1.00 0.00 H new ATOM 0 HA3 GLY A 1 5.469 10.132 -1.006 1.00 0.00 H new ATOM 8 N THR A 2 5.474 7.821 -2.797 1.00 0.00 N ATOM 9 CA THR A 2 5.375 7.254 -4.140 1.00 0.00 C ATOM 10 C THR A 2 4.611 5.929 -4.123 1.00 0.00 C ATOM 11 O THR A 2 5.108 4.941 -3.603 1.00 0.00 O ATOM 12 CB THR A 2 6.776 7.033 -4.740 1.00 0.00 C ATOM 13 OG1 THR A 2 7.552 8.230 -4.596 1.00 0.00 O ATOM 14 CG2 THR A 2 6.689 6.656 -6.211 1.00 0.00 C ATOM 0 H THR A 2 6.245 7.460 -2.236 1.00 0.00 H new ATOM 0 HA THR A 2 4.828 7.965 -4.759 1.00 0.00 H new ATOM 0 HB THR A 2 7.254 6.213 -4.204 1.00 0.00 H new ATOM 0 HG1 THR A 2 8.444 8.089 -4.976 1.00 0.00 H new ATOM 0 HG21 THR A 2 7.693 6.506 -6.608 1.00 0.00 H new ATOM 0 HG22 THR A 2 6.116 5.735 -6.317 1.00 0.00 H new ATOM 0 HG23 THR A 2 6.196 7.456 -6.763 1.00 0.00 H new ATOM 22 N PRO A 3 3.392 5.893 -4.692 1.00 0.00 N ATOM 23 CA PRO A 3 2.564 4.676 -4.730 1.00 0.00 C ATOM 24 C PRO A 3 3.331 3.460 -5.240 1.00 0.00 C ATOM 25 O PRO A 3 3.992 3.521 -6.275 1.00 0.00 O ATOM 26 CB PRO A 3 1.441 5.044 -5.698 1.00 0.00 C ATOM 27 CG PRO A 3 1.329 6.524 -5.595 1.00 0.00 C ATOM 28 CD PRO A 3 2.723 7.033 -5.345 1.00 0.00 C ATOM 0 HA PRO A 3 2.216 4.391 -3.737 1.00 0.00 H new ATOM 0 HB2 PRO A 3 1.677 4.734 -6.716 1.00 0.00 H new ATOM 0 HB3 PRO A 3 0.506 4.555 -5.425 1.00 0.00 H new ATOM 0 HG2 PRO A 3 0.918 6.948 -6.511 1.00 0.00 H new ATOM 0 HG3 PRO A 3 0.659 6.808 -4.784 1.00 0.00 H new ATOM 0 HD2 PRO A 3 3.221 7.313 -6.273 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.720 7.916 -4.706 1.00 0.00 H new ATOM 36 N CYS A 4 3.246 2.359 -4.501 1.00 0.00 N ATOM 37 CA CYS A 4 3.943 1.138 -4.872 1.00 0.00 C ATOM 38 C CYS A 4 3.042 0.252 -5.717 1.00 0.00 C ATOM 39 O CYS A 4 3.376 -0.894 -6.007 1.00 0.00 O ATOM 40 CB CYS A 4 4.370 0.389 -3.605 1.00 0.00 C ATOM 41 SG CYS A 4 5.025 1.476 -2.296 1.00 0.00 S ATOM 0 H CYS A 4 2.701 2.289 -3.642 1.00 0.00 H new ATOM 0 HA CYS A 4 4.826 1.396 -5.457 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.515 -0.162 -3.213 1.00 0.00 H new ATOM 0 HB3 CYS A 4 5.130 -0.347 -3.868 1.00 0.00 H new ATOM 46 N GLY A 5 1.875 0.780 -6.079 1.00 0.00 N ATOM 47 CA GLY A 5 0.919 0.010 -6.854 1.00 0.00 C ATOM 48 C GLY A 5 0.139 -0.936 -5.963 1.00 0.00 C ATOM 49 O GLY A 5 -1.001 -1.292 -6.254 1.00 0.00 O ATOM 0 H GLY A 5 1.575 1.727 -5.849 1.00 0.00 H new ATOM 0 HA2 GLY A 5 0.232 0.684 -7.365 1.00 0.00 H new ATOM 0 HA3 GLY A 5 1.442 -0.557 -7.624 1.00 0.00 H new ATOM 53 N GLU A 6 0.773 -1.322 -4.867 1.00 0.00 N ATOM 54 CA GLU A 6 0.188 -2.216 -3.889 1.00 0.00 C ATOM 55 C GLU A 6 -0.936 -1.495 -3.155 1.00 0.00 C ATOM 56 O GLU A 6 -0.772 -0.355 -2.718 1.00 0.00 O ATOM 57 CB GLU A 6 1.286 -2.675 -2.929 1.00 0.00 C ATOM 58 CG GLU A 6 0.866 -3.751 -1.949 1.00 0.00 C ATOM 59 CD GLU A 6 2.060 -4.500 -1.394 1.00 0.00 C ATOM 60 OE1 GLU A 6 2.624 -5.339 -2.123 1.00 0.00 O ATOM 61 OE2 GLU A 6 2.455 -4.228 -0.240 1.00 0.00 O ATOM 0 H GLU A 6 1.718 -1.018 -4.632 1.00 0.00 H new ATOM 0 HA GLU A 6 -0.239 -3.095 -4.372 1.00 0.00 H new ATOM 0 HB2 GLU A 6 2.128 -3.045 -3.513 1.00 0.00 H new ATOM 0 HB3 GLU A 6 1.642 -1.811 -2.368 1.00 0.00 H new ATOM 0 HG2 GLU A 6 0.307 -3.299 -1.130 1.00 0.00 H new ATOM 0 HG3 GLU A 6 0.194 -4.452 -2.444 1.00 0.00 H new ATOM 68 N SER A 7 -2.081 -2.139 -3.059 1.00 0.00 N ATOM 69 CA SER A 7 -3.237 -1.542 -2.419 1.00 0.00 C ATOM 70 C SER A 7 -3.660 -2.294 -1.161 1.00 0.00 C ATOM 71 O SER A 7 -3.276 -3.440 -0.939 1.00 0.00 O ATOM 72 CB SER A 7 -4.395 -1.470 -3.413 1.00 0.00 C ATOM 73 OG SER A 7 -4.415 -2.610 -4.256 1.00 0.00 O ATOM 0 H SER A 7 -2.237 -3.081 -3.418 1.00 0.00 H new ATOM 0 HA SER A 7 -2.958 -0.536 -2.105 1.00 0.00 H new ATOM 0 HB2 SER A 7 -5.339 -1.397 -2.872 1.00 0.00 H new ATOM 0 HB3 SER A 7 -4.304 -0.568 -4.018 1.00 0.00 H new ATOM 0 HG SER A 7 -5.166 -2.541 -4.882 1.00 0.00 H new ATOM 79 N CYS A 8 -4.457 -1.618 -0.352 1.00 0.00 N ATOM 80 CA CYS A 8 -4.967 -2.163 0.896 1.00 0.00 C ATOM 81 C CYS A 8 -6.451 -1.832 1.030 1.00 0.00 C ATOM 82 O CYS A 8 -6.913 -1.385 2.077 1.00 0.00 O ATOM 83 CB CYS A 8 -4.178 -1.581 2.075 1.00 0.00 C ATOM 84 SG CYS A 8 -3.800 0.199 1.900 1.00 0.00 S ATOM 0 H CYS A 8 -4.772 -0.667 -0.544 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.848 -3.246 0.898 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.747 -1.734 2.992 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.244 -2.133 2.183 1.00 0.00 H new ATOM 89 N VAL A 9 -7.186 -2.037 -0.060 1.00 0.00 N ATOM 90 CA VAL A 9 -8.617 -1.747 -0.096 1.00 0.00 C ATOM 91 C VAL A 9 -9.406 -2.733 0.760 1.00 0.00 C ATOM 92 O VAL A 9 -10.311 -2.350 1.497 1.00 0.00 O ATOM 93 CB VAL A 9 -9.158 -1.778 -1.536 1.00 0.00 C ATOM 94 CG1 VAL A 9 -10.550 -1.168 -1.607 1.00 0.00 C ATOM 95 CG2 VAL A 9 -8.210 -1.069 -2.493 1.00 0.00 C ATOM 0 H VAL A 9 -6.812 -2.405 -0.935 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.746 -0.744 0.310 1.00 0.00 H new ATOM 0 HB VAL A 9 -9.228 -2.822 -1.843 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -10.910 -1.202 -2.635 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -11.228 -1.732 -0.966 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -10.511 -0.132 -1.270 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -8.618 -1.106 -3.503 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.094 -0.029 -2.187 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -7.238 -1.563 -2.475 1.00 0.00 H new ATOM 105 N TYR A 10 -9.048 -3.999 0.650 1.00 0.00 N ATOM 106 CA TYR A 10 -9.707 -5.058 1.413 1.00 0.00 C ATOM 107 C TYR A 10 -8.676 -5.891 2.157 1.00 0.00 C ATOM 108 O TYR A 10 -8.821 -6.172 3.344 1.00 0.00 O ATOM 109 CB TYR A 10 -10.535 -5.974 0.501 1.00 0.00 C ATOM 110 CG TYR A 10 -11.841 -5.376 0.023 1.00 0.00 C ATOM 111 CD1 TYR A 10 -11.867 -4.372 -0.934 1.00 0.00 C ATOM 112 CD2 TYR A 10 -13.053 -5.831 0.527 1.00 0.00 C ATOM 113 CE1 TYR A 10 -13.062 -3.835 -1.374 1.00 0.00 C ATOM 114 CE2 TYR A 10 -14.252 -5.302 0.091 1.00 0.00 C ATOM 115 CZ TYR A 10 -14.251 -4.303 -0.859 1.00 0.00 C ATOM 116 OH TYR A 10 -15.442 -3.773 -1.296 1.00 0.00 O ATOM 0 H TYR A 10 -8.301 -4.326 0.038 1.00 0.00 H new ATOM 0 HA TYR A 10 -10.378 -4.579 2.126 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -9.933 -6.240 -0.368 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -10.749 -6.900 1.036 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -10.937 -4.004 -1.342 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -13.058 -6.612 1.273 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -13.064 -3.052 -2.118 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -15.185 -5.669 0.492 1.00 0.00 H new ATOM 0 HH TYR A 10 -16.185 -4.214 -0.834 1.00 0.00 H new ATOM 126 N ILE A 11 -7.630 -6.275 1.446 1.00 0.00 N ATOM 127 CA ILE A 11 -6.561 -7.069 2.025 1.00 0.00 C ATOM 128 C ILE A 11 -5.345 -6.192 2.282 1.00 0.00 C ATOM 129 O ILE A 11 -5.120 -5.216 1.564 1.00 0.00 O ATOM 130 CB ILE A 11 -6.164 -8.249 1.108 1.00 0.00 C ATOM 131 CG1 ILE A 11 -5.772 -7.742 -0.287 1.00 0.00 C ATOM 132 CG2 ILE A 11 -7.306 -9.252 1.015 1.00 0.00 C ATOM 133 CD1 ILE A 11 -5.262 -8.828 -1.210 1.00 0.00 C ATOM 0 H ILE A 11 -7.498 -6.048 0.460 1.00 0.00 H new ATOM 0 HA ILE A 11 -6.927 -7.481 2.966 1.00 0.00 H new ATOM 0 HB ILE A 11 -5.299 -8.750 1.542 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -6.637 -7.264 -0.746 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -5.003 -6.976 -0.182 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -7.013 -10.078 0.366 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -7.535 -9.635 2.009 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -8.188 -8.762 0.603 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -5.005 -8.393 -2.176 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -4.377 -9.291 -0.773 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -6.036 -9.583 -1.346 1.00 0.00 H new ATOM 145 N PRO A 12 -4.548 -6.514 3.309 1.00 0.00 N ATOM 146 CA PRO A 12 -3.358 -5.743 3.644 1.00 0.00 C ATOM 147 C PRO A 12 -2.286 -5.875 2.573 1.00 0.00 C ATOM 148 O PRO A 12 -2.222 -6.879 1.865 1.00 0.00 O ATOM 149 CB PRO A 12 -2.863 -6.338 4.963 1.00 0.00 C ATOM 150 CG PRO A 12 -3.948 -7.253 5.434 1.00 0.00 C ATOM 151 CD PRO A 12 -4.738 -7.650 4.220 1.00 0.00 C ATOM 0 HA PRO A 12 -3.582 -4.679 3.720 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -1.929 -6.881 4.820 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.667 -5.555 5.695 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.528 -8.130 5.926 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.585 -6.754 6.164 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -4.370 -8.580 3.786 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -5.791 -7.804 4.457 1.00 0.00 H new ATOM 159 N CYS A 13 -1.459 -4.852 2.464 1.00 0.00 N ATOM 160 CA CYS A 13 -0.388 -4.823 1.477 1.00 0.00 C ATOM 161 C CYS A 13 0.640 -5.926 1.741 1.00 0.00 C ATOM 162 O CYS A 13 1.040 -6.641 0.827 1.00 0.00 O ATOM 163 CB CYS A 13 0.289 -3.450 1.491 1.00 0.00 C ATOM 164 SG CYS A 13 -0.837 -2.060 1.139 1.00 0.00 S ATOM 0 H CYS A 13 -1.507 -4.020 3.052 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.822 -5.002 0.493 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.748 -3.293 2.467 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.094 -3.446 0.756 1.00 0.00 H new ATOM 169 N ILE A 14 1.050 -6.056 3.006 1.00 0.00 N ATOM 170 CA ILE A 14 2.029 -7.065 3.430 1.00 0.00 C ATOM 171 C ILE A 14 3.448 -6.692 2.988 1.00 0.00 C ATOM 172 O ILE A 14 4.343 -6.563 3.824 1.00 0.00 O ATOM 173 CB ILE A 14 1.673 -8.481 2.913 1.00 0.00 C ATOM 174 CG1 ILE A 14 0.297 -8.910 3.436 1.00 0.00 C ATOM 175 CG2 ILE A 14 2.740 -9.487 3.329 1.00 0.00 C ATOM 176 CD1 ILE A 14 -0.178 -10.241 2.892 1.00 0.00 C ATOM 0 H ILE A 14 0.713 -5.465 3.766 1.00 0.00 H new ATOM 0 HA ILE A 14 1.994 -7.085 4.519 1.00 0.00 H new ATOM 0 HB ILE A 14 1.636 -8.452 1.824 1.00 0.00 H new ATOM 0 HG12 ILE A 14 0.334 -8.965 4.524 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -0.434 -8.142 3.180 1.00 0.00 H new ATOM 0 HG21 ILE A 14 2.473 -10.476 2.957 1.00 0.00 H new ATOM 0 HG22 ILE A 14 3.702 -9.190 2.912 1.00 0.00 H new ATOM 0 HG23 ILE A 14 2.809 -9.515 4.416 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -1.158 -10.475 3.308 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -0.249 -10.186 1.806 1.00 0.00 H new ATOM 0 HD13 ILE A 14 0.530 -11.021 3.170 1.00 0.00 H new ATOM 188 N SER A 15 3.649 -6.498 1.689 1.00 0.00 N ATOM 189 CA SER A 15 4.959 -6.125 1.157 1.00 0.00 C ATOM 190 C SER A 15 5.320 -4.709 1.598 1.00 0.00 C ATOM 191 O SER A 15 6.484 -4.303 1.557 1.00 0.00 O ATOM 192 CB SER A 15 4.958 -6.213 -0.367 1.00 0.00 C ATOM 193 OG SER A 15 4.097 -7.245 -0.817 1.00 0.00 O ATOM 0 H SER A 15 2.920 -6.593 0.982 1.00 0.00 H new ATOM 0 HA SER A 15 5.704 -6.819 1.547 1.00 0.00 H new ATOM 0 HB2 SER A 15 4.640 -5.260 -0.789 1.00 0.00 H new ATOM 0 HB3 SER A 15 5.971 -6.398 -0.725 1.00 0.00 H new ATOM 0 HG SER A 15 3.394 -6.861 -1.381 1.00 0.00 H new ATOM 199 N GLY A 16 4.295 -3.969 2.017 1.00 0.00 N ATOM 200 CA GLY A 16 4.450 -2.596 2.469 1.00 0.00 C ATOM 201 C GLY A 16 5.513 -2.417 3.538 1.00 0.00 C ATOM 202 O GLY A 16 5.956 -1.300 3.791 1.00 0.00 O ATOM 0 H GLY A 16 3.334 -4.309 2.051 1.00 0.00 H new ATOM 0 HA2 GLY A 16 4.699 -1.968 1.614 1.00 0.00 H new ATOM 0 HA3 GLY A 16 3.495 -2.241 2.857 1.00 0.00 H new ATOM 206 N VAL A 17 5.944 -3.514 4.152 1.00 0.00 N ATOM 207 CA VAL A 17 6.980 -3.468 5.181 1.00 0.00 C ATOM 208 C VAL A 17 8.268 -2.844 4.641 1.00 0.00 C ATOM 209 O VAL A 17 9.127 -2.407 5.403 1.00 0.00 O ATOM 210 CB VAL A 17 7.286 -4.870 5.753 1.00 0.00 C ATOM 211 CG1 VAL A 17 6.079 -5.418 6.497 1.00 0.00 C ATOM 212 CG2 VAL A 17 7.715 -5.827 4.648 1.00 0.00 C ATOM 0 H VAL A 17 5.591 -4.450 3.955 1.00 0.00 H new ATOM 0 HA VAL A 17 6.592 -2.845 5.987 1.00 0.00 H new ATOM 0 HB VAL A 17 8.112 -4.776 6.458 1.00 0.00 H new ATOM 0 HG11 VAL A 17 6.313 -6.406 6.893 1.00 0.00 H new ATOM 0 HG12 VAL A 17 5.824 -4.749 7.319 1.00 0.00 H new ATOM 0 HG13 VAL A 17 5.233 -5.492 5.814 1.00 0.00 H new ATOM 0 HG21 VAL A 17 7.925 -6.807 5.077 1.00 0.00 H new ATOM 0 HG22 VAL A 17 6.915 -5.916 3.913 1.00 0.00 H new ATOM 0 HG23 VAL A 17 8.613 -5.444 4.163 1.00 0.00 H new ATOM 222 N ILE A 18 8.383 -2.805 3.320 1.00 0.00 N ATOM 223 CA ILE A 18 9.554 -2.231 2.661 1.00 0.00 C ATOM 224 C ILE A 18 9.558 -0.705 2.738 1.00 0.00 C ATOM 225 O ILE A 18 10.548 -0.060 2.395 1.00 0.00 O ATOM 226 CB ILE A 18 9.654 -2.661 1.181 1.00 0.00 C ATOM 227 CG1 ILE A 18 8.435 -2.169 0.392 1.00 0.00 C ATOM 228 CG2 ILE A 18 9.793 -4.174 1.079 1.00 0.00 C ATOM 229 CD1 ILE A 18 8.498 -2.482 -1.088 1.00 0.00 C ATOM 0 H ILE A 18 7.677 -3.166 2.679 1.00 0.00 H new ATOM 0 HA ILE A 18 10.419 -2.617 3.200 1.00 0.00 H new ATOM 0 HB ILE A 18 10.543 -2.205 0.745 1.00 0.00 H new ATOM 0 HG12 ILE A 18 7.536 -2.621 0.811 1.00 0.00 H new ATOM 0 HG13 ILE A 18 8.341 -1.091 0.522 1.00 0.00 H new ATOM 0 HG21 ILE A 18 9.862 -4.463 0.030 1.00 0.00 H new ATOM 0 HG22 ILE A 18 10.694 -4.493 1.604 1.00 0.00 H new ATOM 0 HG23 ILE A 18 8.923 -4.651 1.530 1.00 0.00 H new ATOM 0 HD11 ILE A 18 7.601 -2.103 -1.579 1.00 0.00 H new ATOM 0 HD12 ILE A 18 9.378 -2.008 -1.523 1.00 0.00 H new ATOM 0 HD13 ILE A 18 8.560 -3.561 -1.229 1.00 0.00 H new ATOM 241 N GLY A 19 8.451 -0.138 3.181 1.00 0.00 N ATOM 242 CA GLY A 19 8.349 1.303 3.289 1.00 0.00 C ATOM 243 C GLY A 19 6.982 1.797 2.884 1.00 0.00 C ATOM 244 O GLY A 19 6.550 2.880 3.286 1.00 0.00 O ATOM 0 H GLY A 19 7.617 -0.649 3.469 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.557 1.607 4.315 1.00 0.00 H new ATOM 0 HA3 GLY A 19 9.106 1.770 2.659 1.00 0.00 H new ATOM 248 N CYS A 20 6.303 0.997 2.082 1.00 0.00 N ATOM 249 CA CYS A 20 4.969 1.341 1.607 1.00 0.00 C ATOM 250 C CYS A 20 3.960 1.331 2.752 1.00 0.00 C ATOM 251 O CYS A 20 3.766 0.324 3.428 1.00 0.00 O ATOM 252 CB CYS A 20 4.519 0.384 0.507 1.00 0.00 C ATOM 253 SG CYS A 20 5.710 0.207 -0.865 1.00 0.00 S ATOM 0 H CYS A 20 6.652 0.101 1.743 1.00 0.00 H new ATOM 0 HA CYS A 20 5.016 2.349 1.195 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.339 -0.597 0.946 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.568 0.732 0.105 1.00 0.00 H new ATOM 258 N SER A 21 3.316 2.460 2.957 1.00 0.00 N ATOM 259 CA SER A 21 2.326 2.603 4.009 1.00 0.00 C ATOM 260 C SER A 21 0.934 2.690 3.410 1.00 0.00 C ATOM 261 O SER A 21 0.741 3.330 2.374 1.00 0.00 O ATOM 262 CB SER A 21 2.617 3.855 4.826 1.00 0.00 C ATOM 263 OG SER A 21 3.989 3.918 5.180 1.00 0.00 O ATOM 0 H SER A 21 3.461 3.304 2.402 1.00 0.00 H new ATOM 0 HA SER A 21 2.375 1.730 4.660 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.344 4.741 4.252 1.00 0.00 H new ATOM 0 HB3 SER A 21 2.004 3.857 5.727 1.00 0.00 H new ATOM 0 HG SER A 21 4.155 4.730 5.703 1.00 0.00 H new ATOM 269 N CYS A 22 -0.031 2.050 4.054 1.00 0.00 N ATOM 270 CA CYS A 22 -1.399 2.068 3.567 1.00 0.00 C ATOM 271 C CYS A 22 -1.965 3.482 3.636 1.00 0.00 C ATOM 272 O CYS A 22 -2.158 4.038 4.716 1.00 0.00 O ATOM 273 CB CYS A 22 -2.270 1.097 4.373 1.00 0.00 C ATOM 274 SG CYS A 22 -3.988 0.952 3.778 1.00 0.00 S ATOM 0 H CYS A 22 0.109 1.515 4.911 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.402 1.744 2.526 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.807 0.110 4.352 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.285 1.420 5.414 1.00 0.00 H new ATOM 279 N THR A 23 -2.211 4.061 2.471 1.00 0.00 N ATOM 280 CA THR A 23 -2.739 5.407 2.374 1.00 0.00 C ATOM 281 C THR A 23 -3.978 5.419 1.484 1.00 0.00 C ATOM 282 O THR A 23 -3.884 5.237 0.272 1.00 0.00 O ATOM 283 CB THR A 23 -1.683 6.365 1.789 1.00 0.00 C ATOM 284 OG1 THR A 23 -0.413 6.120 2.407 1.00 0.00 O ATOM 285 CG2 THR A 23 -2.083 7.818 2.007 1.00 0.00 C ATOM 0 H THR A 23 -2.050 3.610 1.570 1.00 0.00 H new ATOM 0 HA THR A 23 -3.005 5.742 3.377 1.00 0.00 H new ATOM 0 HB THR A 23 -1.613 6.183 0.717 1.00 0.00 H new ATOM 0 HG1 THR A 23 0.256 6.729 2.032 1.00 0.00 H new ATOM 0 HG21 THR A 23 -1.321 8.473 1.585 1.00 0.00 H new ATOM 0 HG22 THR A 23 -3.038 8.010 1.517 1.00 0.00 H new ATOM 0 HG23 THR A 23 -2.177 8.013 3.075 1.00 0.00 H new ATOM 293 N ASP A 24 -5.129 5.625 2.108 1.00 0.00 N ATOM 294 CA ASP A 24 -6.415 5.665 1.411 1.00 0.00 C ATOM 295 C ASP A 24 -6.583 4.477 0.461 1.00 0.00 C ATOM 296 O ASP A 24 -6.769 4.645 -0.743 1.00 0.00 O ATOM 297 CB ASP A 24 -6.610 6.980 0.653 1.00 0.00 C ATOM 298 CG ASP A 24 -8.082 7.283 0.440 1.00 0.00 C ATOM 299 OD1 ASP A 24 -8.922 6.646 1.116 1.00 0.00 O ATOM 300 OD2 ASP A 24 -8.409 8.161 -0.377 1.00 0.00 O ATOM 0 H ASP A 24 -5.202 5.770 3.115 1.00 0.00 H new ATOM 0 HA ASP A 24 -7.185 5.598 2.179 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -6.146 7.795 1.209 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -6.105 6.924 -0.311 1.00 0.00 H new ATOM 305 N LYS A 25 -6.525 3.278 1.038 1.00 0.00 N ATOM 306 CA LYS A 25 -6.686 2.011 0.306 1.00 0.00 C ATOM 307 C LYS A 25 -5.509 1.693 -0.626 1.00 0.00 C ATOM 308 O LYS A 25 -5.547 0.690 -1.335 1.00 0.00 O ATOM 309 CB LYS A 25 -7.990 1.988 -0.514 1.00 0.00 C ATOM 310 CG LYS A 25 -9.235 2.423 0.250 1.00 0.00 C ATOM 311 CD LYS A 25 -9.740 3.763 -0.263 1.00 0.00 C ATOM 312 CE LYS A 25 -10.886 4.305 0.572 1.00 0.00 C ATOM 313 NZ LYS A 25 -11.150 5.738 0.264 1.00 0.00 N ATOM 0 H LYS A 25 -6.363 3.151 2.037 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.722 1.243 1.079 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.868 2.637 -1.381 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.147 0.978 -0.891 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -10.015 1.669 0.143 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.008 2.497 1.313 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -8.921 4.482 -0.262 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -10.067 3.654 -1.297 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -11.785 3.719 0.383 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -10.651 4.196 1.631 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -11.960 6.070 0.825 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -10.310 6.304 0.499 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -11.365 5.842 -0.748 1.00 0.00 H new ATOM 327 N VAL A 26 -4.470 2.520 -0.640 1.00 0.00 N ATOM 328 CA VAL A 26 -3.317 2.265 -1.509 1.00 0.00 C ATOM 329 C VAL A 26 -2.008 2.503 -0.758 1.00 0.00 C ATOM 330 O VAL A 26 -1.832 3.533 -0.121 1.00 0.00 O ATOM 331 CB VAL A 26 -3.345 3.155 -2.777 1.00 0.00 C ATOM 332 CG1 VAL A 26 -2.140 2.874 -3.665 1.00 0.00 C ATOM 333 CG2 VAL A 26 -4.635 2.956 -3.559 1.00 0.00 C ATOM 0 H VAL A 26 -4.397 3.363 -0.070 1.00 0.00 H new ATOM 0 HA VAL A 26 -3.377 1.221 -1.816 1.00 0.00 H new ATOM 0 HB VAL A 26 -3.300 4.194 -2.452 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -2.183 3.511 -4.548 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -1.224 3.082 -3.112 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -2.150 1.828 -3.971 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.626 3.593 -4.443 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -4.718 1.913 -3.864 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.486 3.219 -2.930 1.00 0.00 H new ATOM 343 N CYS A 27 -1.087 1.554 -0.825 1.00 0.00 N ATOM 344 CA CYS A 27 0.190 1.699 -0.137 1.00 0.00 C ATOM 345 C CYS A 27 1.169 2.580 -0.919 1.00 0.00 C ATOM 346 O CYS A 27 1.499 2.307 -2.079 1.00 0.00 O ATOM 347 CB CYS A 27 0.804 0.326 0.156 1.00 0.00 C ATOM 348 SG CYS A 27 0.215 -0.422 1.715 1.00 0.00 S ATOM 0 H CYS A 27 -1.196 0.682 -1.343 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.006 2.202 0.810 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.576 -0.348 -0.669 1.00 0.00 H new ATOM 0 HB3 CYS A 27 1.889 0.424 0.197 1.00 0.00 H new ATOM 353 N TYR A 28 1.637 3.637 -0.259 1.00 0.00 N ATOM 354 CA TYR A 28 2.590 4.573 -0.847 1.00 0.00 C ATOM 355 C TYR A 28 3.953 4.395 -0.201 1.00 0.00 C ATOM 356 O TYR A 28 4.055 4.194 1.006 1.00 0.00 O ATOM 357 CB TYR A 28 2.166 6.031 -0.644 1.00 0.00 C ATOM 358 CG TYR A 28 0.956 6.487 -1.437 1.00 0.00 C ATOM 359 CD1 TYR A 28 -0.190 5.710 -1.527 1.00 0.00 C ATOM 360 CD2 TYR A 28 0.965 7.715 -2.087 1.00 0.00 C ATOM 361 CE1 TYR A 28 -1.289 6.141 -2.242 1.00 0.00 C ATOM 362 CE2 TYR A 28 -0.132 8.152 -2.803 1.00 0.00 C ATOM 363 CZ TYR A 28 -1.257 7.361 -2.877 1.00 0.00 C ATOM 364 OH TYR A 28 -2.351 7.790 -3.591 1.00 0.00 O ATOM 0 H TYR A 28 1.366 3.868 0.697 1.00 0.00 H new ATOM 0 HA TYR A 28 2.626 4.358 -1.915 1.00 0.00 H new ATOM 0 HB2 TYR A 28 1.961 6.185 0.415 1.00 0.00 H new ATOM 0 HB3 TYR A 28 3.008 6.673 -0.902 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -0.223 4.752 -1.029 1.00 0.00 H new ATOM 0 HD2 TYR A 28 1.845 8.338 -2.031 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -2.172 5.522 -2.303 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -0.108 9.109 -3.302 1.00 0.00 H new ATOM 0 HH TYR A 28 -2.165 8.672 -3.976 1.00 0.00 H new ATOM 374 N LEU A 29 4.988 4.513 -0.994 1.00 0.00 N ATOM 375 CA LEU A 29 6.349 4.404 -0.508 1.00 0.00 C ATOM 376 C LEU A 29 6.810 5.786 -0.102 1.00 0.00 C ATOM 377 O LEU A 29 7.426 6.509 -0.889 1.00 0.00 O ATOM 378 CB LEU A 29 7.275 3.812 -1.577 1.00 0.00 C ATOM 379 CG LEU A 29 8.478 3.013 -1.049 1.00 0.00 C ATOM 380 CD1 LEU A 29 9.178 2.296 -2.193 1.00 0.00 C ATOM 381 CD2 LEU A 29 9.462 3.916 -0.316 1.00 0.00 C ATOM 0 H LEU A 29 4.915 4.688 -1.996 1.00 0.00 H new ATOM 0 HA LEU A 29 6.383 3.729 0.347 1.00 0.00 H new ATOM 0 HB2 LEU A 29 6.685 3.161 -2.222 1.00 0.00 H new ATOM 0 HB3 LEU A 29 7.648 4.625 -2.200 1.00 0.00 H new ATOM 0 HG LEU A 29 8.105 2.274 -0.340 1.00 0.00 H new ATOM 0 HD11 LEU A 29 10.028 1.734 -1.805 1.00 0.00 H new ATOM 0 HD12 LEU A 29 8.480 1.611 -2.675 1.00 0.00 H new ATOM 0 HD13 LEU A 29 9.529 3.028 -2.921 1.00 0.00 H new ATOM 0 HD21 LEU A 29 10.301 3.322 0.045 1.00 0.00 H new ATOM 0 HD22 LEU A 29 9.828 4.684 -0.997 1.00 0.00 H new ATOM 0 HD23 LEU A 29 8.962 4.389 0.529 1.00 0.00 H new ATOM 393 N ASN A 30 6.446 6.154 1.119 1.00 0.00 N ATOM 394 CA ASN A 30 6.768 7.465 1.685 1.00 0.00 C ATOM 395 C ASN A 30 6.302 8.590 0.766 1.00 0.00 C ATOM 396 O ASN A 30 6.836 9.696 0.797 1.00 0.00 O ATOM 397 CB ASN A 30 8.275 7.599 1.939 1.00 0.00 C ATOM 398 CG ASN A 30 8.805 6.665 3.022 1.00 0.00 C ATOM 399 OD1 ASN A 30 9.993 6.682 3.335 1.00 0.00 O ATOM 400 ND2 ASN A 30 7.939 5.843 3.602 1.00 0.00 N ATOM 0 H ASN A 30 5.917 5.552 1.750 1.00 0.00 H new ATOM 0 HA ASN A 30 6.241 7.547 2.635 1.00 0.00 H new ATOM 0 HB2 ASN A 30 8.809 7.402 1.010 1.00 0.00 H new ATOM 0 HB3 ASN A 30 8.496 8.628 2.221 1.00 0.00 H new ATOM 0 HD21 ASN A 30 8.254 5.201 4.330 1.00 0.00 H new ATOM 0 HD22 ASN A 30 6.959 5.853 3.320 1.00 0.00 H new TER 407 ASN A 30