USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 179 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 GLY N :NH3+ -115:sc= 0.0211 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.0637 USER MOD Single : A 3 GLN : amide:sc= 0 K(o=0,f=-0.51) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0612 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0.032 USER MOD Single : A 17 TYR OH : rot 118:sc= 0.1 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 ASN : amide:sc= -3.34! K(o=-3.3!,f=-0.64) USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 13.345 14.305 -13.031 1.00 0.00 N ATOM 2 CA GLY A 1 13.577 14.760 -11.631 1.00 0.00 C ATOM 3 C GLY A 1 14.197 13.681 -10.764 1.00 0.00 C ATOM 4 O GLY A 1 14.014 12.490 -11.018 1.00 0.00 O ATOM 0 H1 GLY A 1 13.945 14.854 -13.679 1.00 0.00 H new ATOM 0 H2 GLY A 1 13.582 13.296 -13.112 1.00 0.00 H new ATOM 0 H3 GLY A 1 12.346 14.447 -13.281 1.00 0.00 H new ATOM 0 HA2 GLY A 1 14.229 15.634 -11.640 1.00 0.00 H new ATOM 0 HA3 GLY A 1 12.630 15.074 -11.193 1.00 0.00 H new ATOM 10 N SER A 2 14.930 14.099 -9.738 1.00 0.00 N ATOM 11 CA SER A 2 15.577 13.161 -8.829 1.00 0.00 C ATOM 12 C SER A 2 14.703 12.894 -7.609 1.00 0.00 C ATOM 13 O SER A 2 14.421 13.800 -6.824 1.00 0.00 O ATOM 14 CB SER A 2 16.940 13.701 -8.389 1.00 0.00 C ATOM 15 OG SER A 2 17.012 15.106 -8.563 1.00 0.00 O ATOM 0 H SER A 2 15.091 15.081 -9.515 1.00 0.00 H new ATOM 0 HA SER A 2 15.722 12.221 -9.361 1.00 0.00 H new ATOM 0 HB2 SER A 2 17.113 13.452 -7.342 1.00 0.00 H new ATOM 0 HB3 SER A 2 17.729 13.219 -8.966 1.00 0.00 H new ATOM 0 HG SER A 2 17.891 15.427 -8.273 1.00 0.00 H new ATOM 21 N GLN A 3 14.278 11.645 -7.454 1.00 0.00 N ATOM 22 CA GLN A 3 13.438 11.258 -6.328 1.00 0.00 C ATOM 23 C GLN A 3 13.857 9.897 -5.784 1.00 0.00 C ATOM 24 O GLN A 3 14.396 9.066 -6.515 1.00 0.00 O ATOM 25 CB GLN A 3 11.967 11.225 -6.746 1.00 0.00 C ATOM 26 CG GLN A 3 11.001 11.262 -5.574 1.00 0.00 C ATOM 27 CD GLN A 3 9.622 11.754 -5.968 1.00 0.00 C ATOM 28 OE1 GLN A 3 9.246 11.707 -7.139 1.00 0.00 O ATOM 29 NE2 GLN A 3 8.861 12.231 -4.988 1.00 0.00 N ATOM 0 H GLN A 3 14.502 10.883 -8.094 1.00 0.00 H new ATOM 0 HA GLN A 3 13.564 12.000 -5.540 1.00 0.00 H new ATOM 0 HB2 GLN A 3 11.765 12.073 -7.400 1.00 0.00 H new ATOM 0 HB3 GLN A 3 11.784 10.322 -7.329 1.00 0.00 H new ATOM 0 HG2 GLN A 3 10.917 10.263 -5.146 1.00 0.00 H new ATOM 0 HG3 GLN A 3 11.405 11.910 -4.796 1.00 0.00 H new ATOM 0 HE21 GLN A 3 9.214 12.251 -4.031 1.00 0.00 H new ATOM 0 HE22 GLN A 3 7.924 12.577 -5.193 1.00 0.00 H new ATOM 38 N ILE A 4 13.605 9.673 -4.500 1.00 0.00 N ATOM 39 CA ILE A 4 13.955 8.417 -3.862 1.00 0.00 C ATOM 40 C ILE A 4 12.745 7.495 -3.782 1.00 0.00 C ATOM 41 O ILE A 4 12.875 6.274 -3.868 1.00 0.00 O ATOM 42 CB ILE A 4 14.521 8.623 -2.439 1.00 0.00 C ATOM 43 CG1 ILE A 4 15.388 9.885 -2.361 1.00 0.00 C ATOM 44 CG2 ILE A 4 15.323 7.405 -2.022 1.00 0.00 C ATOM 45 CD1 ILE A 4 14.844 10.926 -1.406 1.00 0.00 C ATOM 0 H ILE A 4 13.158 10.349 -3.881 1.00 0.00 H new ATOM 0 HA ILE A 4 14.729 7.962 -4.480 1.00 0.00 H new ATOM 0 HB ILE A 4 13.683 8.753 -1.754 1.00 0.00 H new ATOM 0 HG12 ILE A 4 16.395 9.607 -2.050 1.00 0.00 H new ATOM 0 HG13 ILE A 4 15.471 10.323 -3.356 1.00 0.00 H new ATOM 0 HG21 ILE A 4 15.719 7.557 -1.018 1.00 0.00 H new ATOM 0 HG22 ILE A 4 14.679 6.526 -2.029 1.00 0.00 H new ATOM 0 HG23 ILE A 4 16.148 7.256 -2.719 1.00 0.00 H new ATOM 0 HD11 ILE A 4 15.504 11.793 -1.398 1.00 0.00 H new ATOM 0 HD12 ILE A 4 13.849 11.231 -1.729 1.00 0.00 H new ATOM 0 HD13 ILE A 4 14.787 10.505 -0.402 1.00 0.00 H new ATOM 57 N THR A 5 11.567 8.089 -3.616 1.00 0.00 N ATOM 58 CA THR A 5 10.332 7.320 -3.524 1.00 0.00 C ATOM 59 C THR A 5 9.651 7.217 -4.885 1.00 0.00 C ATOM 60 O THR A 5 9.838 8.075 -5.748 1.00 0.00 O ATOM 61 CB THR A 5 9.382 7.960 -2.509 1.00 0.00 C ATOM 62 OG1 THR A 5 9.740 9.308 -2.263 1.00 0.00 O ATOM 63 CG2 THR A 5 9.360 7.240 -1.178 1.00 0.00 C ATOM 0 H THR A 5 11.442 9.099 -3.543 1.00 0.00 H new ATOM 0 HA THR A 5 10.584 6.314 -3.189 1.00 0.00 H new ATOM 0 HB THR A 5 8.391 7.893 -2.959 1.00 0.00 H new ATOM 0 HG1 THR A 5 9.119 9.698 -1.613 1.00 0.00 H new ATOM 0 HG21 THR A 5 8.667 7.743 -0.503 1.00 0.00 H new ATOM 0 HG22 THR A 5 9.037 6.210 -1.327 1.00 0.00 H new ATOM 0 HG23 THR A 5 10.360 7.248 -0.744 1.00 0.00 H new ATOM 71 N GLY A 6 8.868 6.159 -5.070 1.00 0.00 N ATOM 72 CA GLY A 6 8.179 5.962 -6.328 1.00 0.00 C ATOM 73 C GLY A 6 6.726 6.386 -6.271 1.00 0.00 C ATOM 74 O GLY A 6 6.414 7.574 -6.362 1.00 0.00 O ATOM 0 H GLY A 6 8.700 5.436 -4.370 1.00 0.00 H new ATOM 0 HA2 GLY A 6 8.688 6.527 -7.109 1.00 0.00 H new ATOM 0 HA3 GLY A 6 8.236 4.910 -6.608 1.00 0.00 H new ATOM 78 N THR A 7 5.831 5.411 -6.160 1.00 0.00 N ATOM 79 CA THR A 7 4.398 5.681 -6.134 1.00 0.00 C ATOM 80 C THR A 7 3.905 6.038 -4.741 1.00 0.00 C ATOM 81 O THR A 7 3.185 7.018 -4.562 1.00 0.00 O ATOM 82 CB THR A 7 3.643 4.449 -6.627 1.00 0.00 C ATOM 83 OG1 THR A 7 4.040 4.107 -7.943 1.00 0.00 O ATOM 84 CG2 THR A 7 2.140 4.622 -6.627 1.00 0.00 C ATOM 0 H THR A 7 6.074 4.423 -6.086 1.00 0.00 H new ATOM 0 HA THR A 7 4.213 6.536 -6.784 1.00 0.00 H new ATOM 0 HB THR A 7 3.897 3.658 -5.922 1.00 0.00 H new ATOM 0 HG1 THR A 7 3.545 3.314 -8.238 1.00 0.00 H new ATOM 0 HG21 THR A 7 1.669 3.708 -6.989 1.00 0.00 H new ATOM 0 HG22 THR A 7 1.798 4.830 -5.613 1.00 0.00 H new ATOM 0 HG23 THR A 7 1.869 5.453 -7.279 1.00 0.00 H new ATOM 92 N CYS A 8 4.272 5.226 -3.773 1.00 0.00 N ATOM 93 CA CYS A 8 3.848 5.432 -2.402 1.00 0.00 C ATOM 94 C CYS A 8 4.579 6.608 -1.752 1.00 0.00 C ATOM 95 O CYS A 8 5.770 6.507 -1.459 1.00 0.00 O ATOM 96 CB CYS A 8 4.124 4.181 -1.591 1.00 0.00 C ATOM 97 SG CYS A 8 3.642 2.631 -2.411 1.00 0.00 S ATOM 0 H CYS A 8 4.868 4.410 -3.911 1.00 0.00 H new ATOM 0 HA CYS A 8 2.781 5.654 -2.418 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.189 4.140 -1.361 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.595 4.255 -0.641 1.00 0.00 H new ATOM 102 N PRO A 9 3.889 7.742 -1.504 1.00 0.00 N ATOM 103 CA PRO A 9 4.517 8.905 -0.880 1.00 0.00 C ATOM 104 C PRO A 9 4.715 8.728 0.623 1.00 0.00 C ATOM 105 O PRO A 9 4.378 7.693 1.196 1.00 0.00 O ATOM 106 CB PRO A 9 3.541 10.048 -1.195 1.00 0.00 C ATOM 107 CG PRO A 9 2.215 9.400 -1.367 1.00 0.00 C ATOM 108 CD PRO A 9 2.461 7.984 -1.811 1.00 0.00 C ATOM 0 HA PRO A 9 5.523 9.085 -1.259 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.519 10.779 -0.387 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.838 10.580 -2.099 1.00 0.00 H new ATOM 0 HG2 PRO A 9 1.655 9.417 -0.432 1.00 0.00 H new ATOM 0 HG3 PRO A 9 1.619 9.936 -2.106 1.00 0.00 H new ATOM 0 HD2 PRO A 9 1.817 7.284 -1.280 1.00 0.00 H new ATOM 0 HD3 PRO A 9 2.257 7.860 -2.875 1.00 0.00 H new ATOM 116 N SER A 10 5.218 9.777 1.250 1.00 0.00 N ATOM 117 CA SER A 10 5.420 9.804 2.692 1.00 0.00 C ATOM 118 C SER A 10 4.148 9.440 3.411 1.00 0.00 C ATOM 119 O SER A 10 4.151 8.681 4.380 1.00 0.00 O ATOM 120 CB SER A 10 5.865 11.184 3.139 1.00 0.00 C ATOM 121 OG SER A 10 7.108 11.541 2.559 1.00 0.00 O ATOM 0 H SER A 10 5.499 10.635 0.776 1.00 0.00 H new ATOM 0 HA SER A 10 6.194 9.076 2.936 1.00 0.00 H new ATOM 0 HB2 SER A 10 5.109 11.919 2.863 1.00 0.00 H new ATOM 0 HB3 SER A 10 5.949 11.206 4.226 1.00 0.00 H new ATOM 0 HG SER A 10 7.367 12.435 2.865 1.00 0.00 H new ATOM 127 N GLY A 11 3.062 10.000 2.920 1.00 0.00 N ATOM 128 CA GLY A 11 1.764 9.752 3.501 1.00 0.00 C ATOM 129 C GLY A 11 1.523 8.274 3.687 1.00 0.00 C ATOM 130 O GLY A 11 0.895 7.864 4.656 1.00 0.00 O ATOM 0 H GLY A 11 3.055 10.631 2.118 1.00 0.00 H new ATOM 0 HA2 GLY A 11 1.690 10.259 4.463 1.00 0.00 H new ATOM 0 HA3 GLY A 11 0.989 10.172 2.859 1.00 0.00 H new ATOM 134 N CYS A 12 2.046 7.467 2.765 1.00 0.00 N ATOM 135 CA CYS A 12 1.896 6.026 2.858 1.00 0.00 C ATOM 136 C CYS A 12 2.771 5.459 3.960 1.00 0.00 C ATOM 137 O CYS A 12 2.373 4.519 4.641 1.00 0.00 O ATOM 138 CB CYS A 12 2.236 5.330 1.536 1.00 0.00 C ATOM 139 SG CYS A 12 0.850 5.142 0.356 1.00 0.00 S ATOM 0 H CYS A 12 2.573 7.789 1.953 1.00 0.00 H new ATOM 0 HA CYS A 12 0.848 5.835 3.091 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.032 5.891 1.046 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.634 4.340 1.760 1.00 0.00 H new ATOM 144 N SER A 13 3.968 6.023 4.145 1.00 0.00 N ATOM 145 CA SER A 13 4.862 5.524 5.177 1.00 0.00 C ATOM 146 C SER A 13 4.233 5.801 6.520 1.00 0.00 C ATOM 147 O SER A 13 4.156 4.926 7.385 1.00 0.00 O ATOM 148 CB SER A 13 6.233 6.198 5.078 1.00 0.00 C ATOM 149 OG SER A 13 6.525 6.571 3.742 1.00 0.00 O ATOM 0 H SER A 13 4.329 6.808 3.603 1.00 0.00 H new ATOM 0 HA SER A 13 5.013 4.452 5.049 1.00 0.00 H new ATOM 0 HB2 SER A 13 6.255 7.080 5.718 1.00 0.00 H new ATOM 0 HB3 SER A 13 7.002 5.519 5.445 1.00 0.00 H new ATOM 0 HG SER A 13 7.405 7.001 3.707 1.00 0.00 H new ATOM 155 N GLY A 14 3.718 7.003 6.653 1.00 0.00 N ATOM 156 CA GLY A 14 3.017 7.356 7.869 1.00 0.00 C ATOM 157 C GLY A 14 1.568 6.903 7.857 1.00 0.00 C ATOM 158 O GLY A 14 1.214 5.923 8.512 1.00 0.00 O ATOM 0 H GLY A 14 3.769 7.740 5.950 1.00 0.00 H new ATOM 0 HA2 GLY A 14 3.527 6.908 8.722 1.00 0.00 H new ATOM 0 HA3 GLY A 14 3.055 8.437 8.006 1.00 0.00 H new ATOM 162 N ASP A 15 0.730 7.605 7.101 1.00 0.00 N ATOM 163 CA ASP A 15 -0.673 7.237 7.012 1.00 0.00 C ATOM 164 C ASP A 15 -0.878 6.148 5.975 1.00 0.00 C ATOM 165 O ASP A 15 -0.896 6.398 4.771 1.00 0.00 O ATOM 166 CB ASP A 15 -1.544 8.434 6.682 1.00 0.00 C ATOM 167 CG ASP A 15 -1.346 9.584 7.647 1.00 0.00 C ATOM 168 OD1 ASP A 15 -1.286 9.331 8.869 1.00 0.00 O ATOM 169 OD2 ASP A 15 -1.252 10.739 7.181 1.00 0.00 O ATOM 0 H ASP A 15 0.996 8.421 6.549 1.00 0.00 H new ATOM 0 HA ASP A 15 -0.971 6.859 7.990 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -1.322 8.772 5.670 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -2.591 8.131 6.694 1.00 0.00 H new ATOM 174 N CYS A 16 -1.063 4.951 6.465 1.00 0.00 N ATOM 175 CA CYS A 16 -1.301 3.801 5.611 1.00 0.00 C ATOM 176 C CYS A 16 -2.731 3.762 5.087 1.00 0.00 C ATOM 177 O CYS A 16 -3.550 2.991 5.593 1.00 0.00 O ATOM 178 CB CYS A 16 -0.953 2.497 6.331 1.00 0.00 C ATOM 179 SG CYS A 16 -0.803 1.060 5.215 1.00 0.00 S ATOM 0 H CYS A 16 -1.054 4.738 7.463 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.641 3.905 4.749 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.014 2.628 6.868 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.720 2.288 7.077 1.00 0.00 H new ATOM 184 N TYR A 17 -3.040 4.551 4.062 1.00 0.00 N ATOM 185 CA TYR A 17 -4.374 4.520 3.511 1.00 0.00 C ATOM 186 C TYR A 17 -4.553 3.226 2.726 1.00 0.00 C ATOM 187 O TYR A 17 -3.574 2.566 2.374 1.00 0.00 O ATOM 188 CB TYR A 17 -4.681 5.748 2.651 1.00 0.00 C ATOM 189 CG TYR A 17 -3.557 6.227 1.770 1.00 0.00 C ATOM 190 CD1 TYR A 17 -2.632 7.165 2.210 1.00 0.00 C ATOM 191 CD2 TYR A 17 -3.448 5.755 0.479 1.00 0.00 C ATOM 192 CE1 TYR A 17 -1.626 7.612 1.379 1.00 0.00 C ATOM 193 CE2 TYR A 17 -2.450 6.196 -0.365 1.00 0.00 C ATOM 194 CZ TYR A 17 -1.539 7.125 0.090 1.00 0.00 C ATOM 195 OH TYR A 17 -0.542 7.571 -0.746 1.00 0.00 O ATOM 0 H TYR A 17 -2.397 5.202 3.611 1.00 0.00 H new ATOM 0 HA TYR A 17 -5.090 4.550 4.332 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -5.541 5.521 2.020 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -4.975 6.565 3.309 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -2.701 7.550 3.217 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -4.159 5.025 0.121 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -0.911 8.339 1.735 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -2.383 5.817 -1.374 1.00 0.00 H new ATOM 0 HH TYR A 17 0.032 6.819 -1.001 1.00 0.00 H new ATOM 205 N PRO A 18 -5.800 2.810 2.494 1.00 0.00 N ATOM 206 CA PRO A 18 -6.098 1.550 1.807 1.00 0.00 C ATOM 207 C PRO A 18 -5.438 1.385 0.449 1.00 0.00 C ATOM 208 O PRO A 18 -4.996 0.287 0.111 1.00 0.00 O ATOM 209 CB PRO A 18 -7.621 1.569 1.669 1.00 0.00 C ATOM 210 CG PRO A 18 -8.085 2.449 2.779 1.00 0.00 C ATOM 211 CD PRO A 18 -7.024 3.502 2.933 1.00 0.00 C ATOM 0 HA PRO A 18 -5.703 0.708 2.376 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -7.927 1.960 0.698 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -8.040 0.566 1.756 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -9.051 2.897 2.546 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -8.211 1.882 3.701 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -7.234 4.378 2.320 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -6.945 3.846 3.964 1.00 0.00 H new ATOM 219 N GLU A 19 -5.394 2.437 -0.351 1.00 0.00 N ATOM 220 CA GLU A 19 -4.809 2.312 -1.681 1.00 0.00 C ATOM 221 C GLU A 19 -3.289 2.222 -1.644 1.00 0.00 C ATOM 222 O GLU A 19 -2.664 2.039 -2.688 1.00 0.00 O ATOM 223 CB GLU A 19 -5.240 3.455 -2.605 1.00 0.00 C ATOM 224 CG GLU A 19 -6.639 3.282 -3.165 1.00 0.00 C ATOM 225 CD GLU A 19 -6.743 2.103 -4.113 1.00 0.00 C ATOM 226 OE1 GLU A 19 -6.271 2.223 -5.264 1.00 0.00 O ATOM 227 OE2 GLU A 19 -7.296 1.060 -3.707 1.00 0.00 O ATOM 0 H GLU A 19 -5.745 3.365 -0.115 1.00 0.00 H new ATOM 0 HA GLU A 19 -5.192 1.375 -2.085 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -5.190 4.395 -2.055 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -4.533 3.531 -3.431 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -7.342 3.146 -2.343 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -6.933 4.192 -3.688 1.00 0.00 H new ATOM 234 N CYS A 20 -2.675 2.336 -0.464 1.00 0.00 N ATOM 235 CA CYS A 20 -1.222 2.238 -0.412 1.00 0.00 C ATOM 236 C CYS A 20 -0.792 0.808 -0.782 1.00 0.00 C ATOM 237 O CYS A 20 -1.203 -0.147 -0.121 1.00 0.00 O ATOM 238 CB CYS A 20 -0.707 2.568 0.999 1.00 0.00 C ATOM 239 SG CYS A 20 -0.678 4.345 1.439 1.00 0.00 S ATOM 0 H CYS A 20 -3.140 2.490 0.431 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.800 2.952 -1.119 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.329 2.043 1.724 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.303 2.171 1.099 1.00 0.00 H new ATOM 244 N PRO A 21 0.049 0.619 -1.827 1.00 0.00 N ATOM 245 CA PRO A 21 0.509 -0.722 -2.225 1.00 0.00 C ATOM 246 C PRO A 21 1.022 -1.555 -1.043 1.00 0.00 C ATOM 247 O PRO A 21 1.673 -1.030 -0.148 1.00 0.00 O ATOM 248 CB PRO A 21 1.665 -0.424 -3.177 1.00 0.00 C ATOM 249 CG PRO A 21 1.328 0.891 -3.779 1.00 0.00 C ATOM 250 CD PRO A 21 0.583 1.667 -2.723 1.00 0.00 C ATOM 0 HA PRO A 21 -0.301 -1.308 -2.659 1.00 0.00 H new ATOM 0 HB2 PRO A 21 2.616 -0.384 -2.645 1.00 0.00 H new ATOM 0 HB3 PRO A 21 1.759 -1.197 -3.940 1.00 0.00 H new ATOM 0 HG2 PRO A 21 2.230 1.420 -4.085 1.00 0.00 H new ATOM 0 HG3 PRO A 21 0.715 0.764 -4.671 1.00 0.00 H new ATOM 0 HD2 PRO A 21 1.243 2.352 -2.190 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -0.216 2.268 -3.157 1.00 0.00 H new ATOM 258 N PRO A 22 0.737 -2.872 -1.016 1.00 0.00 N ATOM 259 CA PRO A 22 1.184 -3.753 0.062 1.00 0.00 C ATOM 260 C PRO A 22 2.642 -3.540 0.457 1.00 0.00 C ATOM 261 O PRO A 22 3.519 -3.355 -0.387 1.00 0.00 O ATOM 262 CB PRO A 22 1.016 -5.145 -0.530 1.00 0.00 C ATOM 263 CG PRO A 22 -0.127 -5.008 -1.463 1.00 0.00 C ATOM 264 CD PRO A 22 -0.051 -3.609 -2.018 1.00 0.00 C ATOM 0 HA PRO A 22 0.616 -3.572 0.975 1.00 0.00 H new ATOM 0 HB2 PRO A 22 1.918 -5.468 -1.050 1.00 0.00 H new ATOM 0 HB3 PRO A 22 0.812 -5.885 0.244 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -0.068 -5.747 -2.262 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -1.073 -5.171 -0.946 1.00 0.00 H new ATOM 0 HD2 PRO A 22 0.431 -3.593 -2.996 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -1.043 -3.175 -2.144 1.00 0.00 H new ATOM 272 N GLY A 23 2.874 -3.589 1.754 1.00 0.00 N ATOM 273 CA GLY A 23 4.222 -3.422 2.297 1.00 0.00 C ATOM 274 C GLY A 23 4.847 -2.074 1.965 1.00 0.00 C ATOM 275 O GLY A 23 6.051 -1.884 2.142 1.00 0.00 O ATOM 0 H GLY A 23 2.151 -3.743 2.457 1.00 0.00 H new ATOM 0 HA2 GLY A 23 4.186 -3.540 3.380 1.00 0.00 H new ATOM 0 HA3 GLY A 23 4.862 -4.215 1.911 1.00 0.00 H new ATOM 279 N CYS A 24 4.028 -1.135 1.508 1.00 0.00 N ATOM 280 CA CYS A 24 4.531 0.197 1.190 1.00 0.00 C ATOM 281 C CYS A 24 4.602 1.051 2.447 1.00 0.00 C ATOM 282 O CYS A 24 5.553 1.809 2.640 1.00 0.00 O ATOM 283 CB CYS A 24 3.716 0.892 0.096 1.00 0.00 C ATOM 284 SG CYS A 24 4.679 1.195 -1.423 1.00 0.00 S ATOM 0 H CYS A 24 3.029 -1.266 1.351 1.00 0.00 H new ATOM 0 HA CYS A 24 5.538 0.073 0.790 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.847 0.280 -0.147 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.341 1.842 0.478 1.00 0.00 H new ATOM 289 N CYS A 25 3.589 0.931 3.303 1.00 0.00 N ATOM 290 CA CYS A 25 3.545 1.693 4.531 1.00 0.00 C ATOM 291 C CYS A 25 4.242 0.961 5.654 1.00 0.00 C ATOM 292 O CYS A 25 4.204 -0.269 5.732 1.00 0.00 O ATOM 293 CB CYS A 25 2.105 1.962 4.926 1.00 0.00 C ATOM 294 SG CYS A 25 1.141 0.477 5.372 1.00 0.00 S ATOM 0 H CYS A 25 2.792 0.311 3.161 1.00 0.00 H new ATOM 0 HA CYS A 25 4.062 2.636 4.356 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.098 2.650 5.772 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.605 2.467 4.100 1.00 0.00 H new ATOM 299 N GLY A 26 4.879 1.725 6.518 1.00 0.00 N ATOM 300 CA GLY A 26 5.586 1.144 7.634 1.00 0.00 C ATOM 301 C GLY A 26 5.839 2.153 8.730 1.00 0.00 C ATOM 302 O GLY A 26 6.986 2.475 9.040 1.00 0.00 O ATOM 0 H GLY A 26 4.920 2.743 6.467 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.009 0.310 8.035 1.00 0.00 H new ATOM 0 HA3 GLY A 26 6.537 0.737 7.289 1.00 0.00 H new ATOM 306 N GLN A 27 4.757 2.652 9.314 1.00 0.00 N ATOM 307 CA GLN A 27 4.843 3.638 10.388 1.00 0.00 C ATOM 308 C GLN A 27 5.392 3.026 11.677 1.00 0.00 C ATOM 309 O GLN A 27 5.542 3.711 12.687 1.00 0.00 O ATOM 310 CB GLN A 27 3.469 4.255 10.642 1.00 0.00 C ATOM 311 CG GLN A 27 2.451 3.275 11.201 1.00 0.00 C ATOM 312 CD GLN A 27 1.660 3.852 12.359 1.00 0.00 C ATOM 313 OE1 GLN A 27 0.514 4.267 12.198 1.00 0.00 O ATOM 314 NE2 GLN A 27 2.273 3.881 13.536 1.00 0.00 N ATOM 0 H GLN A 27 3.804 2.390 9.062 1.00 0.00 H new ATOM 0 HA GLN A 27 5.537 4.416 10.071 1.00 0.00 H new ATOM 0 HB2 GLN A 27 3.578 5.088 11.337 1.00 0.00 H new ATOM 0 HB3 GLN A 27 3.088 4.667 9.708 1.00 0.00 H new ATOM 0 HG2 GLN A 27 1.764 2.979 10.408 1.00 0.00 H new ATOM 0 HG3 GLN A 27 2.965 2.372 11.531 1.00 0.00 H new ATOM 0 HE21 GLN A 27 3.225 3.526 13.624 1.00 0.00 H new ATOM 0 HE22 GLN A 27 1.792 4.259 14.352 1.00 0.00 H new ATOM 323 N VAL A 28 5.693 1.737 11.626 1.00 0.00 N ATOM 324 CA VAL A 28 6.233 1.022 12.777 1.00 0.00 C ATOM 325 C VAL A 28 7.744 0.876 12.668 1.00 0.00 C ATOM 326 O VAL A 28 8.277 -0.222 12.503 1.00 0.00 O ATOM 327 CB VAL A 28 5.586 -0.365 12.947 1.00 0.00 C ATOM 328 CG1 VAL A 28 5.850 -1.258 11.738 1.00 0.00 C ATOM 329 CG2 VAL A 28 6.075 -1.028 14.227 1.00 0.00 C ATOM 0 H VAL A 28 5.572 1.160 10.794 1.00 0.00 H new ATOM 0 HA VAL A 28 5.995 1.617 13.659 1.00 0.00 H new ATOM 0 HB VAL A 28 4.508 -0.223 13.020 1.00 0.00 H new ATOM 0 HG11 VAL A 28 5.379 -2.229 11.893 1.00 0.00 H new ATOM 0 HG12 VAL A 28 5.436 -0.792 10.844 1.00 0.00 H new ATOM 0 HG13 VAL A 28 6.924 -1.392 11.612 1.00 0.00 H new ATOM 0 HG21 VAL A 28 5.608 -2.007 14.331 1.00 0.00 H new ATOM 0 HG22 VAL A 28 7.158 -1.145 14.185 1.00 0.00 H new ATOM 0 HG23 VAL A 28 5.810 -0.407 15.083 1.00 0.00 H new ATOM 339 N ASN A 29 8.419 2.005 12.770 1.00 0.00 N ATOM 340 CA ASN A 29 9.874 2.055 12.691 1.00 0.00 C ATOM 341 C ASN A 29 10.379 3.465 12.989 1.00 0.00 C ATOM 342 O ASN A 29 9.720 4.452 12.662 1.00 0.00 O ATOM 343 CB ASN A 29 10.345 1.606 11.304 1.00 0.00 C ATOM 344 CG ASN A 29 11.726 0.976 11.330 1.00 0.00 C ATOM 345 OD1 ASN A 29 11.873 -0.230 11.136 1.00 0.00 O ATOM 346 ND2 ASN A 29 12.745 1.792 11.568 1.00 0.00 N ATOM 0 H ASN A 29 7.979 2.914 12.910 1.00 0.00 H new ATOM 0 HA ASN A 29 10.284 1.376 13.439 1.00 0.00 H new ATOM 0 HB2 ASN A 29 9.631 0.890 10.896 1.00 0.00 H new ATOM 0 HB3 ASN A 29 10.354 2.464 10.632 1.00 0.00 H new ATOM 0 HD21 ASN A 29 13.696 1.425 11.596 1.00 0.00 H new ATOM 0 HD22 ASN A 29 12.577 2.786 11.723 1.00 0.00 H new ATOM 353 N LEU A 30 11.550 3.554 13.614 1.00 0.00 N ATOM 354 CA LEU A 30 12.137 4.846 13.958 1.00 0.00 C ATOM 355 C LEU A 30 13.233 5.232 12.966 1.00 0.00 C ATOM 356 O LEU A 30 14.276 5.763 13.352 1.00 0.00 O ATOM 357 CB LEU A 30 12.710 4.810 15.380 1.00 0.00 C ATOM 358 CG LEU A 30 12.312 5.990 16.271 1.00 0.00 C ATOM 359 CD1 LEU A 30 11.131 5.618 17.152 1.00 0.00 C ATOM 360 CD2 LEU A 30 13.493 6.441 17.121 1.00 0.00 C ATOM 0 H LEU A 30 12.110 2.748 13.892 1.00 0.00 H new ATOM 0 HA LEU A 30 11.348 5.597 13.909 1.00 0.00 H new ATOM 0 HB2 LEU A 30 12.388 3.887 15.861 1.00 0.00 H new ATOM 0 HB3 LEU A 30 13.798 4.774 15.316 1.00 0.00 H new ATOM 0 HG LEU A 30 12.014 6.820 15.630 1.00 0.00 H new ATOM 0 HD11 LEU A 30 10.862 6.469 17.778 1.00 0.00 H new ATOM 0 HD12 LEU A 30 10.281 5.346 16.526 1.00 0.00 H new ATOM 0 HD13 LEU A 30 11.401 4.773 17.785 1.00 0.00 H new ATOM 0 HD21 LEU A 30 13.191 7.280 17.747 1.00 0.00 H new ATOM 0 HD22 LEU A 30 13.822 5.616 17.753 1.00 0.00 H new ATOM 0 HD23 LEU A 30 14.312 6.750 16.471 1.00 0.00 H new ATOM 372 N ASN A 31 12.992 4.960 11.688 1.00 0.00 N ATOM 373 CA ASN A 31 13.959 5.278 10.643 1.00 0.00 C ATOM 374 C ASN A 31 13.559 6.549 9.902 1.00 0.00 C ATOM 375 O ASN A 31 14.432 7.144 9.238 1.00 0.00 O ATOM 376 CB ASN A 31 14.076 4.114 9.657 1.00 0.00 C ATOM 377 CG ASN A 31 15.395 4.116 8.910 1.00 0.00 C ATOM 378 OD1 ASN A 31 16.443 3.797 9.475 1.00 0.00 O ATOM 379 ND2 ASN A 31 15.351 4.480 7.631 1.00 0.00 N ATOM 380 OXT ASN A 31 12.374 6.938 9.992 1.00 0.00 O ATOM 0 H ASN A 31 12.136 4.520 11.351 1.00 0.00 H new ATOM 0 HA ASN A 31 14.927 5.444 11.115 1.00 0.00 H new ATOM 0 HB2 ASN A 31 13.969 3.173 10.197 1.00 0.00 H new ATOM 0 HB3 ASN A 31 13.256 4.165 8.940 1.00 0.00 H new ATOM 0 HD21 ASN A 31 16.207 4.503 7.078 1.00 0.00 H new ATOM 0 HD22 ASN A 31 14.461 4.736 7.204 1.00 0.00 H new TER 387 ASN A 31