USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 212 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 THR N :NH3+ -145:sc= 0.342 (180deg=0.00458) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.151 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= -0.164 X(o=-0.16,f=-0.25) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot 86:sc= 0.763 USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0.00214 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc=-0.00237 K(o=-0.0024,f=-1) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 GLN : amide:sc= -0.139 X(o=-0.14,f=0) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -8.473 0.076 -3.274 1.00 0.00 N ATOM 2 CA THR A 1 -8.686 1.352 -2.535 1.00 0.00 C ATOM 3 C THR A 1 -7.497 1.667 -1.624 1.00 0.00 C ATOM 4 O THR A 1 -7.464 1.239 -0.470 1.00 0.00 O ATOM 5 CB THR A 1 -9.977 1.244 -1.707 1.00 0.00 C ATOM 6 OG1 THR A 1 -10.254 -0.108 -1.358 1.00 0.00 O ATOM 7 CG2 THR A 1 -11.194 1.803 -2.417 1.00 0.00 C ATOM 0 H1 THR A 1 -8.891 0.151 -4.224 1.00 0.00 H new ATOM 0 H2 THR A 1 -7.453 -0.110 -3.358 1.00 0.00 H new ATOM 0 H3 THR A 1 -8.926 -0.704 -2.757 1.00 0.00 H new ATOM 0 HA THR A 1 -8.776 2.166 -3.255 1.00 0.00 H new ATOM 0 HB THR A 1 -9.792 1.842 -0.815 1.00 0.00 H new ATOM 0 HG1 THR A 1 -11.079 -0.147 -0.831 1.00 0.00 H new ATOM 0 HG21 THR A 1 -12.070 1.695 -1.777 1.00 0.00 H new ATOM 0 HG22 THR A 1 -11.034 2.858 -2.638 1.00 0.00 H new ATOM 0 HG23 THR A 1 -11.355 1.258 -3.347 1.00 0.00 H new ATOM 17 N PRO A 2 -6.499 2.421 -2.134 1.00 0.00 N ATOM 18 CA PRO A 2 -5.304 2.789 -1.362 1.00 0.00 C ATOM 19 C PRO A 2 -5.525 3.994 -0.451 1.00 0.00 C ATOM 20 O PRO A 2 -4.673 4.879 -0.355 1.00 0.00 O ATOM 21 CB PRO A 2 -4.294 3.118 -2.459 1.00 0.00 C ATOM 22 CG PRO A 2 -5.120 3.681 -3.564 1.00 0.00 C ATOM 23 CD PRO A 2 -6.450 2.971 -3.507 1.00 0.00 C ATOM 0 HA PRO A 2 -4.992 1.996 -0.682 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -3.551 3.836 -2.113 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -3.752 2.228 -2.781 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -5.249 4.757 -3.443 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -4.637 3.524 -4.528 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -7.277 3.656 -3.693 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -6.515 2.182 -4.256 1.00 0.00 H new ATOM 31 N TYR A 3 -6.662 4.008 0.232 1.00 0.00 N ATOM 32 CA TYR A 3 -6.986 5.084 1.154 1.00 0.00 C ATOM 33 C TYR A 3 -6.616 4.674 2.576 1.00 0.00 C ATOM 34 O TYR A 3 -5.792 5.327 3.217 1.00 0.00 O ATOM 35 CB TYR A 3 -8.471 5.437 1.062 1.00 0.00 C ATOM 36 CG TYR A 3 -8.761 6.605 0.144 1.00 0.00 C ATOM 37 CD1 TYR A 3 -8.323 6.602 -1.176 1.00 0.00 C ATOM 38 CD2 TYR A 3 -9.470 7.711 0.595 1.00 0.00 C ATOM 39 CE1 TYR A 3 -8.583 7.665 -2.018 1.00 0.00 C ATOM 40 CE2 TYR A 3 -9.735 8.779 -0.241 1.00 0.00 C ATOM 41 CZ TYR A 3 -9.290 8.752 -1.545 1.00 0.00 C ATOM 42 OH TYR A 3 -9.552 9.816 -2.380 1.00 0.00 O ATOM 0 H TYR A 3 -7.376 3.283 0.163 1.00 0.00 H new ATOM 0 HA TYR A 3 -6.411 5.969 0.884 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -9.022 4.564 0.711 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -8.843 5.669 2.060 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -7.770 5.753 -1.549 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -9.820 7.737 1.616 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -8.235 7.646 -3.040 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -10.288 9.631 0.126 1.00 0.00 H new ATOM 0 HH TYR A 3 -10.060 10.497 -1.892 1.00 0.00 H new ATOM 52 N PRO A 4 -7.208 3.571 3.089 1.00 0.00 N ATOM 53 CA PRO A 4 -6.928 3.073 4.425 1.00 0.00 C ATOM 54 C PRO A 4 -5.855 1.978 4.447 1.00 0.00 C ATOM 55 O PRO A 4 -5.680 1.305 5.465 1.00 0.00 O ATOM 56 CB PRO A 4 -8.283 2.497 4.823 1.00 0.00 C ATOM 57 CG PRO A 4 -8.849 1.951 3.549 1.00 0.00 C ATOM 58 CD PRO A 4 -8.198 2.712 2.412 1.00 0.00 C ATOM 0 HA PRO A 4 -6.536 3.844 5.088 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -8.176 1.716 5.576 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -8.931 3.264 5.248 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -8.647 0.883 3.464 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -9.932 2.073 3.525 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -7.723 2.038 1.699 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -8.927 3.302 1.856 1.00 0.00 H new ATOM 66 N VAL A 5 -5.133 1.795 3.332 1.00 0.00 N ATOM 67 CA VAL A 5 -4.094 0.773 3.271 1.00 0.00 C ATOM 68 C VAL A 5 -2.733 1.374 3.598 1.00 0.00 C ATOM 69 O VAL A 5 -2.119 2.046 2.770 1.00 0.00 O ATOM 70 CB VAL A 5 -4.025 0.074 1.892 1.00 0.00 C ATOM 71 CG1 VAL A 5 -3.833 -1.426 2.065 1.00 0.00 C ATOM 72 CG2 VAL A 5 -5.271 0.361 1.060 1.00 0.00 C ATOM 0 H VAL A 5 -5.251 2.336 2.475 1.00 0.00 H new ATOM 0 HA VAL A 5 -4.358 0.020 4.014 1.00 0.00 H new ATOM 0 HB VAL A 5 -3.166 0.478 1.356 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -3.787 -1.902 1.086 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -2.905 -1.614 2.604 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -4.670 -1.837 2.629 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -5.190 -0.145 0.098 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -6.153 -0.002 1.588 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -5.361 1.435 0.899 1.00 0.00 H new ATOM 82 N ASN A 6 -2.273 1.126 4.817 1.00 0.00 N ATOM 83 CA ASN A 6 -0.983 1.634 5.278 1.00 0.00 C ATOM 84 C ASN A 6 0.136 0.642 4.974 1.00 0.00 C ATOM 85 O ASN A 6 -0.123 -0.527 4.678 1.00 0.00 O ATOM 86 CB ASN A 6 -1.018 1.938 6.780 1.00 0.00 C ATOM 87 CG ASN A 6 -1.567 0.786 7.605 1.00 0.00 C ATOM 88 OD1 ASN A 6 -0.877 -0.206 7.840 1.00 0.00 O ATOM 89 ND2 ASN A 6 -2.812 0.912 8.051 1.00 0.00 N ATOM 0 H ASN A 6 -2.776 0.572 5.510 1.00 0.00 H new ATOM 0 HA ASN A 6 -0.783 2.560 4.739 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -0.010 2.174 7.121 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -1.629 2.824 6.952 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -3.231 0.170 8.611 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -3.349 1.751 7.833 1.00 0.00 H new ATOM 96 N CYS A 7 1.381 1.114 5.056 1.00 0.00 N ATOM 97 CA CYS A 7 2.544 0.255 4.794 1.00 0.00 C ATOM 98 C CYS A 7 3.865 0.997 4.993 1.00 0.00 C ATOM 99 O CYS A 7 3.895 2.210 5.217 1.00 0.00 O ATOM 100 CB CYS A 7 2.508 -0.302 3.360 1.00 0.00 C ATOM 101 SG CYS A 7 2.205 0.953 2.071 1.00 0.00 S ATOM 0 H CYS A 7 1.612 2.077 5.299 1.00 0.00 H new ATOM 0 HA CYS A 7 2.487 -0.562 5.513 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.456 -0.797 3.152 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.730 -1.063 3.298 1.00 0.00 H new ATOM 106 N LYS A 8 4.955 0.241 4.878 1.00 0.00 N ATOM 107 CA LYS A 8 6.307 0.777 5.003 1.00 0.00 C ATOM 108 C LYS A 8 7.086 0.515 3.713 1.00 0.00 C ATOM 109 O LYS A 8 7.764 1.402 3.192 1.00 0.00 O ATOM 110 CB LYS A 8 7.027 0.142 6.195 1.00 0.00 C ATOM 111 CG LYS A 8 6.624 0.737 7.536 1.00 0.00 C ATOM 112 CD LYS A 8 7.837 1.115 8.372 1.00 0.00 C ATOM 113 CE LYS A 8 8.606 2.275 7.756 1.00 0.00 C ATOM 114 NZ LYS A 8 10.049 2.256 8.132 1.00 0.00 N ATOM 0 H LYS A 8 4.925 -0.762 4.695 1.00 0.00 H new ATOM 0 HA LYS A 8 6.247 1.852 5.172 1.00 0.00 H new ATOM 0 HB2 LYS A 8 6.821 -0.928 6.205 1.00 0.00 H new ATOM 0 HB3 LYS A 8 8.103 0.259 6.063 1.00 0.00 H new ATOM 0 HG2 LYS A 8 6.006 1.620 7.371 1.00 0.00 H new ATOM 0 HG3 LYS A 8 6.014 0.019 8.084 1.00 0.00 H new ATOM 0 HD2 LYS A 8 7.516 1.385 9.378 1.00 0.00 H new ATOM 0 HD3 LYS A 8 8.496 0.252 8.468 1.00 0.00 H new ATOM 0 HE2 LYS A 8 8.514 2.234 6.671 1.00 0.00 H new ATOM 0 HE3 LYS A 8 8.161 3.216 8.078 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 10.533 3.063 7.690 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 10.139 2.321 9.166 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 10.482 1.370 7.802 1.00 0.00 H new ATOM 128 N THR A 9 6.963 -0.712 3.197 1.00 0.00 N ATOM 129 CA THR A 9 7.623 -1.116 1.959 1.00 0.00 C ATOM 130 C THR A 9 6.574 -1.454 0.890 1.00 0.00 C ATOM 131 O THR A 9 5.372 -1.314 1.127 1.00 0.00 O ATOM 132 CB THR A 9 8.541 -2.321 2.206 1.00 0.00 C ATOM 133 OG1 THR A 9 8.991 -2.351 3.551 1.00 0.00 O ATOM 134 CG2 THR A 9 9.767 -2.336 1.315 1.00 0.00 C ATOM 0 H THR A 9 6.404 -1.449 3.627 1.00 0.00 H new ATOM 0 HA THR A 9 8.234 -0.287 1.603 1.00 0.00 H new ATOM 0 HB THR A 9 7.930 -3.194 1.975 1.00 0.00 H new ATOM 0 HG1 THR A 9 8.330 -2.815 4.107 1.00 0.00 H new ATOM 0 HG21 THR A 9 10.371 -3.214 1.543 1.00 0.00 H new ATOM 0 HG22 THR A 9 9.457 -2.369 0.270 1.00 0.00 H new ATOM 0 HG23 THR A 9 10.355 -1.435 1.490 1.00 0.00 H new ATOM 142 N ASP A 10 7.032 -1.888 -0.286 1.00 0.00 N ATOM 143 CA ASP A 10 6.128 -2.231 -1.389 1.00 0.00 C ATOM 144 C ASP A 10 5.137 -3.332 -0.999 1.00 0.00 C ATOM 145 O ASP A 10 3.924 -3.110 -0.975 1.00 0.00 O ATOM 146 CB ASP A 10 6.931 -2.672 -2.621 1.00 0.00 C ATOM 147 CG ASP A 10 7.208 -1.526 -3.575 1.00 0.00 C ATOM 148 OD1 ASP A 10 6.324 -1.215 -4.401 1.00 0.00 O ATOM 149 OD2 ASP A 10 8.311 -0.943 -3.499 1.00 0.00 O ATOM 0 H ASP A 10 8.022 -2.011 -0.500 1.00 0.00 H new ATOM 0 HA ASP A 10 5.556 -1.334 -1.626 1.00 0.00 H new ATOM 0 HB2 ASP A 10 7.876 -3.108 -2.298 1.00 0.00 H new ATOM 0 HB3 ASP A 10 6.383 -3.454 -3.147 1.00 0.00 H new ATOM 154 N ARG A 11 5.659 -4.523 -0.706 1.00 0.00 N ATOM 155 CA ARG A 11 4.822 -5.672 -0.334 1.00 0.00 C ATOM 156 C ARG A 11 4.147 -5.518 1.035 1.00 0.00 C ATOM 157 O ARG A 11 3.424 -6.414 1.473 1.00 0.00 O ATOM 158 CB ARG A 11 5.655 -6.955 -0.347 1.00 0.00 C ATOM 159 CG ARG A 11 6.914 -6.890 0.505 1.00 0.00 C ATOM 160 CD ARG A 11 8.117 -7.453 -0.238 1.00 0.00 C ATOM 161 NE ARG A 11 9.381 -7.007 0.346 1.00 0.00 N ATOM 162 CZ ARG A 11 10.553 -7.615 0.145 1.00 0.00 C ATOM 163 NH1 ARG A 11 10.630 -8.695 -0.630 1.00 0.00 N ATOM 164 NH2 ARG A 11 11.652 -7.138 0.718 1.00 0.00 N ATOM 0 H ARG A 11 6.659 -4.721 -0.718 1.00 0.00 H new ATOM 0 HA ARG A 11 4.027 -5.723 -1.078 1.00 0.00 H new ATOM 0 HB2 ARG A 11 5.035 -7.781 0.003 1.00 0.00 H new ATOM 0 HB3 ARG A 11 5.937 -7.181 -1.375 1.00 0.00 H new ATOM 0 HG2 ARG A 11 7.111 -5.856 0.788 1.00 0.00 H new ATOM 0 HG3 ARG A 11 6.760 -7.449 1.428 1.00 0.00 H new ATOM 0 HD2 ARG A 11 8.075 -8.542 -0.223 1.00 0.00 H new ATOM 0 HD3 ARG A 11 8.073 -7.147 -1.283 1.00 0.00 H new ATOM 0 HE ARG A 11 9.367 -6.181 0.944 1.00 0.00 H new ATOM 0 HH11 ARG A 11 9.790 -9.064 -1.075 1.00 0.00 H new ATOM 0 HH12 ARG A 11 11.529 -9.153 -0.778 1.00 0.00 H new ATOM 0 HH21 ARG A 11 11.600 -6.309 1.310 1.00 0.00 H new ATOM 0 HH22 ARG A 11 12.548 -7.601 0.566 1.00 0.00 H new ATOM 178 N ASP A 12 4.352 -4.382 1.697 1.00 0.00 N ATOM 179 CA ASP A 12 3.730 -4.140 2.998 1.00 0.00 C ATOM 180 C ASP A 12 2.258 -3.822 2.807 1.00 0.00 C ATOM 181 O ASP A 12 1.426 -4.123 3.663 1.00 0.00 O ATOM 182 CB ASP A 12 4.426 -2.995 3.734 1.00 0.00 C ATOM 183 CG ASP A 12 5.481 -3.486 4.707 1.00 0.00 C ATOM 184 OD1 ASP A 12 6.633 -3.703 4.275 1.00 0.00 O ATOM 185 OD2 ASP A 12 5.155 -3.649 5.901 1.00 0.00 O ATOM 0 H ASP A 12 4.939 -3.620 1.358 1.00 0.00 H new ATOM 0 HA ASP A 12 3.831 -5.040 3.604 1.00 0.00 H new ATOM 0 HB2 ASP A 12 4.889 -2.328 3.007 1.00 0.00 H new ATOM 0 HB3 ASP A 12 3.682 -2.410 4.275 1.00 0.00 H new ATOM 190 N CYS A 13 1.944 -3.232 1.657 1.00 0.00 N ATOM 191 CA CYS A 13 0.575 -2.893 1.318 1.00 0.00 C ATOM 192 C CYS A 13 -0.078 -4.033 0.532 1.00 0.00 C ATOM 193 O CYS A 13 -1.037 -3.811 -0.209 1.00 0.00 O ATOM 194 CB CYS A 13 0.543 -1.603 0.502 1.00 0.00 C ATOM 195 SG CYS A 13 -0.721 -0.412 1.044 1.00 0.00 S ATOM 0 H CYS A 13 2.628 -2.980 0.943 1.00 0.00 H new ATOM 0 HA CYS A 13 0.013 -2.742 2.240 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.522 -1.127 0.556 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.367 -1.852 -0.545 1.00 0.00 H new ATOM 200 N VAL A 14 0.447 -5.258 0.701 1.00 0.00 N ATOM 201 CA VAL A 14 -0.088 -6.428 0.011 1.00 0.00 C ATOM 202 C VAL A 14 -1.605 -6.542 0.190 1.00 0.00 C ATOM 203 O VAL A 14 -2.298 -7.084 -0.672 1.00 0.00 O ATOM 204 CB VAL A 14 0.602 -7.727 0.489 1.00 0.00 C ATOM 205 CG1 VAL A 14 0.001 -8.222 1.799 1.00 0.00 C ATOM 206 CG2 VAL A 14 0.528 -8.797 -0.590 1.00 0.00 C ATOM 0 H VAL A 14 1.241 -5.457 1.310 1.00 0.00 H new ATOM 0 HA VAL A 14 0.122 -6.295 -1.050 1.00 0.00 H new ATOM 0 HB VAL A 14 1.652 -7.505 0.676 1.00 0.00 H new ATOM 0 HG11 VAL A 14 0.507 -9.136 2.109 1.00 0.00 H new ATOM 0 HG12 VAL A 14 0.126 -7.460 2.568 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -1.061 -8.425 1.659 1.00 0.00 H new ATOM 0 HG21 VAL A 14 1.018 -9.704 -0.237 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -0.516 -9.013 -0.817 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.029 -8.441 -1.490 1.00 0.00 H new ATOM 216 N MET A 15 -2.118 -6.005 1.304 1.00 0.00 N ATOM 217 CA MET A 15 -3.556 -6.026 1.577 1.00 0.00 C ATOM 218 C MET A 15 -4.327 -5.364 0.430 1.00 0.00 C ATOM 219 O MET A 15 -5.496 -5.675 0.198 1.00 0.00 O ATOM 220 CB MET A 15 -3.859 -5.307 2.897 1.00 0.00 C ATOM 221 CG MET A 15 -3.528 -6.131 4.133 1.00 0.00 C ATOM 222 SD MET A 15 -2.460 -5.253 5.289 1.00 0.00 S ATOM 223 CE MET A 15 -3.032 -5.920 6.850 1.00 0.00 C ATOM 0 H MET A 15 -1.559 -5.553 2.027 1.00 0.00 H new ATOM 0 HA MET A 15 -3.876 -7.065 1.661 1.00 0.00 H new ATOM 0 HB2 MET A 15 -3.295 -4.375 2.931 1.00 0.00 H new ATOM 0 HB3 MET A 15 -4.916 -5.041 2.921 1.00 0.00 H new ATOM 0 HG2 MET A 15 -4.453 -6.408 4.638 1.00 0.00 H new ATOM 0 HG3 MET A 15 -3.042 -7.057 3.827 1.00 0.00 H new ATOM 0 HE1 MET A 15 -2.465 -5.472 7.666 1.00 0.00 H new ATOM 0 HE2 MET A 15 -4.091 -5.694 6.976 1.00 0.00 H new ATOM 0 HE3 MET A 15 -2.889 -7.000 6.858 1.00 0.00 H new ATOM 233 N CYS A 16 -3.658 -4.457 -0.288 1.00 0.00 N ATOM 234 CA CYS A 16 -4.266 -3.758 -1.415 1.00 0.00 C ATOM 235 C CYS A 16 -4.165 -4.597 -2.691 1.00 0.00 C ATOM 236 O CYS A 16 -5.135 -4.706 -3.444 1.00 0.00 O ATOM 237 CB CYS A 16 -3.583 -2.401 -1.625 1.00 0.00 C ATOM 238 SG CYS A 16 -4.606 -1.174 -2.504 1.00 0.00 S ATOM 0 H CYS A 16 -2.690 -4.191 -0.104 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.320 -3.596 -1.190 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.303 -1.994 -0.653 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.660 -2.555 -2.184 1.00 0.00 H new ATOM 243 N GLY A 17 -2.994 -5.194 -2.929 1.00 0.00 N ATOM 244 CA GLY A 17 -2.811 -6.015 -4.118 1.00 0.00 C ATOM 245 C GLY A 17 -1.478 -6.745 -4.146 1.00 0.00 C ATOM 246 O GLY A 17 -0.753 -6.776 -3.150 1.00 0.00 O ATOM 0 H GLY A 17 -2.176 -5.124 -2.324 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.618 -6.745 -4.175 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -2.890 -5.383 -5.003 1.00 0.00 H new ATOM 250 N LEU A 18 -1.161 -7.330 -5.300 1.00 0.00 N ATOM 251 CA LEU A 18 0.087 -8.064 -5.488 1.00 0.00 C ATOM 252 C LEU A 18 1.185 -7.146 -6.016 1.00 0.00 C ATOM 253 O LEU A 18 1.453 -7.096 -7.219 1.00 0.00 O ATOM 254 CB LEU A 18 -0.122 -9.249 -6.436 1.00 0.00 C ATOM 255 CG LEU A 18 -1.407 -10.053 -6.205 1.00 0.00 C ATOM 256 CD1 LEU A 18 -2.156 -10.252 -7.513 1.00 0.00 C ATOM 257 CD2 LEU A 18 -1.089 -11.394 -5.559 1.00 0.00 C ATOM 0 H LEU A 18 -1.759 -7.308 -6.126 1.00 0.00 H new ATOM 0 HA LEU A 18 0.402 -8.448 -4.518 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.125 -8.877 -7.461 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.730 -9.922 -6.343 1.00 0.00 H new ATOM 0 HG LEU A 18 -2.048 -9.489 -5.527 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -3.065 -10.825 -7.328 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -2.418 -9.281 -7.934 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -1.523 -10.793 -8.216 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.013 -11.951 -5.403 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -0.428 -11.964 -6.211 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -0.598 -11.229 -4.600 1.00 0.00 H new ATOM 269 N GLY A 19 1.806 -6.413 -5.103 1.00 0.00 N ATOM 270 CA GLY A 19 2.869 -5.484 -5.469 1.00 0.00 C ATOM 271 C GLY A 19 2.374 -4.053 -5.479 1.00 0.00 C ATOM 272 O GLY A 19 1.989 -3.531 -6.527 1.00 0.00 O ATOM 0 H GLY A 19 1.594 -6.442 -4.106 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.696 -5.580 -4.765 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.257 -5.743 -6.454 1.00 0.00 H new ATOM 276 N ILE A 20 2.343 -3.432 -4.301 1.00 0.00 N ATOM 277 CA ILE A 20 1.844 -2.070 -4.162 1.00 0.00 C ATOM 278 C ILE A 20 2.943 -1.082 -3.789 1.00 0.00 C ATOM 279 O ILE A 20 3.816 -1.386 -2.979 1.00 0.00 O ATOM 280 CB ILE A 20 0.753 -2.008 -3.073 1.00 0.00 C ATOM 281 CG1 ILE A 20 0.058 -3.364 -2.925 1.00 0.00 C ATOM 282 CG2 ILE A 20 -0.256 -0.913 -3.382 1.00 0.00 C ATOM 283 CD1 ILE A 20 -0.433 -3.938 -4.237 1.00 0.00 C ATOM 0 H ILE A 20 2.659 -3.854 -3.428 1.00 0.00 H new ATOM 0 HA ILE A 20 1.439 -1.790 -5.134 1.00 0.00 H new ATOM 0 HB ILE A 20 1.232 -1.768 -2.124 1.00 0.00 H new ATOM 0 HG12 ILE A 20 0.750 -4.070 -2.465 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -0.787 -3.258 -2.245 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -1.016 -0.888 -2.601 1.00 0.00 H new ATOM 0 HG22 ILE A 20 0.253 0.050 -3.424 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -0.730 -1.115 -4.343 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.915 -4.899 -4.056 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -1.150 -3.252 -4.689 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.411 -4.077 -4.912 1.00 0.00 H new ATOM 295 N SER A 21 2.871 0.118 -4.358 1.00 0.00 N ATOM 296 CA SER A 21 3.835 1.167 -4.050 1.00 0.00 C ATOM 297 C SER A 21 3.399 1.876 -2.774 1.00 0.00 C ATOM 298 O SER A 21 2.228 2.232 -2.626 1.00 0.00 O ATOM 299 CB SER A 21 3.949 2.172 -5.202 1.00 0.00 C ATOM 300 OG SER A 21 3.518 1.608 -6.430 1.00 0.00 O ATOM 0 H SER A 21 2.156 0.387 -5.034 1.00 0.00 H new ATOM 0 HA SER A 21 4.817 0.716 -3.909 1.00 0.00 H new ATOM 0 HB2 SER A 21 3.351 3.055 -4.976 1.00 0.00 H new ATOM 0 HB3 SER A 21 4.983 2.503 -5.296 1.00 0.00 H new ATOM 0 HG SER A 21 3.602 2.275 -7.143 1.00 0.00 H new ATOM 306 N CYS A 22 4.325 2.058 -1.840 1.00 0.00 N ATOM 307 CA CYS A 22 3.996 2.702 -0.573 1.00 0.00 C ATOM 308 C CYS A 22 4.391 4.178 -0.561 1.00 0.00 C ATOM 309 O CYS A 22 5.529 4.535 -0.863 1.00 0.00 O ATOM 310 CB CYS A 22 4.668 1.966 0.591 1.00 0.00 C ATOM 311 SG CYS A 22 3.822 2.178 2.192 1.00 0.00 S ATOM 0 H CYS A 22 5.300 1.772 -1.933 1.00 0.00 H new ATOM 0 HA CYS A 22 2.914 2.650 -0.454 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.716 0.903 0.355 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.695 2.318 0.685 1.00 0.00 H new ATOM 316 N LYS A 23 3.435 5.023 -0.177 1.00 0.00 N ATOM 317 CA LYS A 23 3.654 6.462 -0.078 1.00 0.00 C ATOM 318 C LYS A 23 4.022 6.815 1.358 1.00 0.00 C ATOM 319 O LYS A 23 4.517 5.958 2.083 1.00 0.00 O ATOM 320 CB LYS A 23 2.401 7.225 -0.536 1.00 0.00 C ATOM 321 CG LYS A 23 1.235 7.157 0.443 1.00 0.00 C ATOM 322 CD LYS A 23 -0.101 7.245 -0.278 1.00 0.00 C ATOM 323 CE LYS A 23 -0.444 8.681 -0.646 1.00 0.00 C ATOM 324 NZ LYS A 23 -1.701 9.145 0.009 1.00 0.00 N ATOM 0 H LYS A 23 2.491 4.729 0.073 1.00 0.00 H new ATOM 0 HA LYS A 23 4.475 6.755 -0.732 1.00 0.00 H new ATOM 0 HB2 LYS A 23 2.665 8.270 -0.697 1.00 0.00 H new ATOM 0 HB3 LYS A 23 2.077 6.826 -1.497 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.285 6.225 1.007 1.00 0.00 H new ATOM 0 HG3 LYS A 23 1.315 7.971 1.164 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -0.069 6.635 -1.181 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -0.886 6.834 0.357 1.00 0.00 H new ATOM 0 HE2 LYS A 23 0.378 9.335 -0.355 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -0.549 8.762 -1.728 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -1.896 10.128 -0.270 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -2.492 8.538 -0.288 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.594 9.093 1.042 1.00 0.00 H new ATOM 338 N ASN A 24 3.781 8.068 1.751 1.00 0.00 N ATOM 339 CA ASN A 24 4.082 8.555 3.099 1.00 0.00 C ATOM 340 C ASN A 24 3.410 7.697 4.178 1.00 0.00 C ATOM 341 O ASN A 24 2.526 8.158 4.903 1.00 0.00 O ATOM 342 CB ASN A 24 3.645 10.018 3.247 1.00 0.00 C ATOM 343 CG ASN A 24 4.503 10.976 2.439 1.00 0.00 C ATOM 344 OD1 ASN A 24 5.674 10.705 2.169 1.00 0.00 O ATOM 345 ND2 ASN A 24 3.923 12.106 2.047 1.00 0.00 N ATOM 0 H ASN A 24 3.370 8.775 1.141 1.00 0.00 H new ATOM 0 HA ASN A 24 5.161 8.483 3.239 1.00 0.00 H new ATOM 0 HB2 ASN A 24 2.606 10.115 2.932 1.00 0.00 H new ATOM 0 HB3 ASN A 24 3.687 10.300 4.299 1.00 0.00 H new ATOM 0 HD21 ASN A 24 4.451 12.787 1.501 1.00 0.00 H new ATOM 0 HD22 ASN A 24 2.950 12.292 2.292 1.00 0.00 H new ATOM 352 N GLY A 25 3.838 6.445 4.259 1.00 0.00 N ATOM 353 CA GLY A 25 3.296 5.504 5.221 1.00 0.00 C ATOM 354 C GLY A 25 1.955 4.928 4.797 1.00 0.00 C ATOM 355 O GLY A 25 1.220 4.395 5.631 1.00 0.00 O ATOM 0 H GLY A 25 4.568 6.057 3.661 1.00 0.00 H new ATOM 0 HA2 GLY A 25 4.006 4.690 5.364 1.00 0.00 H new ATOM 0 HA3 GLY A 25 3.183 6.002 6.184 1.00 0.00 H new ATOM 359 N TYR A 26 1.622 5.030 3.504 1.00 0.00 N ATOM 360 CA TYR A 26 0.341 4.509 3.020 1.00 0.00 C ATOM 361 C TYR A 26 0.444 3.924 1.611 1.00 0.00 C ATOM 362 O TYR A 26 1.528 3.831 1.043 1.00 0.00 O ATOM 363 CB TYR A 26 -0.725 5.608 3.062 1.00 0.00 C ATOM 364 CG TYR A 26 -1.129 5.991 4.467 1.00 0.00 C ATOM 365 CD1 TYR A 26 -1.772 5.078 5.294 1.00 0.00 C ATOM 366 CD2 TYR A 26 -0.861 7.257 4.969 1.00 0.00 C ATOM 367 CE1 TYR A 26 -2.138 5.417 6.580 1.00 0.00 C ATOM 368 CE2 TYR A 26 -1.225 7.605 6.255 1.00 0.00 C ATOM 369 CZ TYR A 26 -1.863 6.681 7.056 1.00 0.00 C ATOM 370 OH TYR A 26 -2.228 7.024 8.339 1.00 0.00 O ATOM 0 H TYR A 26 2.209 5.459 2.789 1.00 0.00 H new ATOM 0 HA TYR A 26 0.051 3.695 3.685 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -0.348 6.491 2.546 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -1.606 5.271 2.516 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -1.989 4.087 4.924 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -0.360 7.981 4.344 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -2.637 4.696 7.210 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -1.011 8.595 6.631 1.00 0.00 H new ATOM 0 HH TYR A 26 -1.961 7.950 8.519 1.00 0.00 H new ATOM 380 N CYS A 27 -0.703 3.515 1.069 1.00 0.00 N ATOM 381 CA CYS A 27 -0.771 2.917 -0.262 1.00 0.00 C ATOM 382 C CYS A 27 -0.882 3.978 -1.354 1.00 0.00 C ATOM 383 O CYS A 27 -1.626 4.950 -1.218 1.00 0.00 O ATOM 384 CB CYS A 27 -1.970 1.971 -0.349 1.00 0.00 C ATOM 385 SG CYS A 27 -1.534 0.239 -0.697 1.00 0.00 S ATOM 0 H CYS A 27 -1.606 3.589 1.538 1.00 0.00 H new ATOM 0 HA CYS A 27 0.154 2.362 -0.421 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.520 2.013 0.591 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.643 2.328 -1.128 1.00 0.00 H new ATOM 390 N GLN A 28 -0.149 3.766 -2.443 1.00 0.00 N ATOM 391 CA GLN A 28 -0.165 4.680 -3.580 1.00 0.00 C ATOM 392 C GLN A 28 -1.245 4.270 -4.583 1.00 0.00 C ATOM 393 O GLN A 28 -1.997 5.109 -5.079 1.00 0.00 O ATOM 394 CB GLN A 28 1.201 4.687 -4.270 1.00 0.00 C ATOM 395 CG GLN A 28 2.123 5.800 -3.802 1.00 0.00 C ATOM 396 CD GLN A 28 3.280 6.034 -4.757 1.00 0.00 C ATOM 397 OE1 GLN A 28 3.160 6.796 -5.717 1.00 0.00 O ATOM 398 NE2 GLN A 28 4.407 5.378 -4.501 1.00 0.00 N ATOM 0 H GLN A 28 0.468 2.963 -2.562 1.00 0.00 H new ATOM 0 HA GLN A 28 -0.387 5.682 -3.212 1.00 0.00 H new ATOM 0 HB2 GLN A 28 1.689 3.728 -4.097 1.00 0.00 H new ATOM 0 HB3 GLN A 28 1.053 4.780 -5.346 1.00 0.00 H new ATOM 0 HG2 GLN A 28 1.551 6.722 -3.696 1.00 0.00 H new ATOM 0 HG3 GLN A 28 2.514 5.553 -2.815 1.00 0.00 H new ATOM 0 HE21 GLN A 28 4.463 4.756 -3.694 1.00 0.00 H new ATOM 0 HE22 GLN A 28 5.216 5.496 -5.111 1.00 0.00 H new ATOM 407 N GLY A 29 -1.300 2.969 -4.876 1.00 0.00 N ATOM 408 CA GLY A 29 -2.271 2.444 -5.820 1.00 0.00 C ATOM 409 C GLY A 29 -1.934 1.023 -6.234 1.00 0.00 C ATOM 410 O GLY A 29 -1.003 0.803 -7.010 1.00 0.00 O ATOM 0 H GLY A 29 -0.682 2.266 -4.471 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -3.264 2.467 -5.372 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -2.304 3.083 -6.703 1.00 0.00 H new ATOM 414 N CYS A 30 -2.679 0.060 -5.697 1.00 0.00 N ATOM 415 CA CYS A 30 -2.448 -1.353 -5.997 1.00 0.00 C ATOM 416 C CYS A 30 -3.070 -1.751 -7.346 1.00 0.00 C ATOM 417 O CYS A 30 -2.804 -1.108 -8.364 1.00 0.00 O ATOM 418 CB CYS A 30 -2.983 -2.220 -4.850 1.00 0.00 C ATOM 419 SG CYS A 30 -4.719 -1.888 -4.401 1.00 0.00 S ATOM 0 H CYS A 30 -3.449 0.232 -5.051 1.00 0.00 H new ATOM 0 HA CYS A 30 -1.375 -1.520 -6.086 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.887 -3.269 -5.129 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -2.357 -2.065 -3.971 1.00 0.00 H new ATOM 424 N THR A 31 -3.886 -2.813 -7.359 1.00 0.00 N ATOM 425 CA THR A 31 -4.520 -3.283 -8.589 1.00 0.00 C ATOM 426 C THR A 31 -5.969 -2.799 -8.680 1.00 0.00 C ATOM 427 O THR A 31 -6.663 -2.796 -7.639 1.00 0.00 O ATOM 428 CB THR A 31 -4.465 -4.818 -8.666 1.00 0.00 C ATOM 429 OG1 THR A 31 -5.437 -5.408 -7.818 1.00 0.00 O ATOM 430 CG2 THR A 31 -3.117 -5.394 -8.278 1.00 0.00 C ATOM 431 OXT THR A 31 -6.394 -2.420 -9.792 1.00 0.00 O ATOM 0 H THR A 31 -4.120 -3.360 -6.530 1.00 0.00 H new ATOM 0 HA THR A 31 -3.970 -2.868 -9.433 1.00 0.00 H new ATOM 0 HB THR A 31 -4.659 -5.052 -9.713 1.00 0.00 H new ATOM 0 HG1 THR A 31 -5.382 -6.384 -7.887 1.00 0.00 H new ATOM 0 HG21 THR A 31 -3.150 -6.481 -8.355 1.00 0.00 H new ATOM 0 HG22 THR A 31 -2.349 -5.006 -8.947 1.00 0.00 H new ATOM 0 HG23 THR A 31 -2.882 -5.110 -7.252 1.00 0.00 H new TER 439 THR A 31