USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 233 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 Set 1.1: A 29 GLN : amide:sc= 0.927 K(o=2,f=-8.1!) USER MOD Set 1.2: A 34 LYS NZ :NH3+ -158:sc= 1.09 (180deg=0) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 79:sc= 1.17 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 GLN : amide:sc= 0 K(o=0,f=-0.89) USER MOD Single : A 7 THR OG1 : rot -7:sc= 0.422 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0214) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 MET CE :methyl 180:sc= -0.0189 (180deg=-0.0189) USER MOD Single : A 27 SER OG : rot 120:sc= 1.27 USER MOD Single : A 32 THR OG1 : rot -7:sc= 0.942 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -14.370 6.024 -4.849 1.00 0.00 N ATOM 2 CA GLY A 1 -13.692 7.323 -5.071 1.00 0.00 C ATOM 3 C GLY A 1 -12.222 7.320 -4.650 1.00 0.00 C ATOM 4 O GLY A 1 -11.352 6.989 -5.455 1.00 0.00 O ATOM 0 H1 GLY A 1 -15.362 6.093 -5.155 1.00 0.00 H new ATOM 0 H2 GLY A 1 -13.889 5.283 -5.398 1.00 0.00 H new ATOM 0 H3 GLY A 1 -14.335 5.783 -3.838 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -13.759 7.584 -6.127 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -14.220 8.099 -4.517 1.00 0.00 H new ATOM 9 N SER A 2 -11.957 7.695 -3.393 1.00 0.00 N ATOM 10 CA SER A 2 -10.575 7.724 -2.843 1.00 0.00 C ATOM 11 C SER A 2 -9.997 6.340 -2.427 1.00 0.00 C ATOM 12 O SER A 2 -8.878 6.022 -2.837 1.00 0.00 O ATOM 13 CB SER A 2 -10.534 8.752 -1.686 1.00 0.00 C ATOM 14 OG SER A 2 -9.206 8.937 -1.194 1.00 0.00 O ATOM 0 H SER A 2 -12.674 7.985 -2.728 1.00 0.00 H new ATOM 0 HA SER A 2 -9.910 8.030 -3.650 1.00 0.00 H new ATOM 0 HB2 SER A 2 -10.931 9.706 -2.032 1.00 0.00 H new ATOM 0 HB3 SER A 2 -11.179 8.414 -0.875 1.00 0.00 H new ATOM 0 HG SER A 2 -8.712 9.528 -1.800 1.00 0.00 H new ATOM 20 N THR A 3 -10.708 5.534 -1.619 1.00 0.00 N ATOM 21 CA THR A 3 -10.176 4.241 -1.107 1.00 0.00 C ATOM 22 C THR A 3 -10.410 3.098 -2.136 1.00 0.00 C ATOM 23 O THR A 3 -11.543 2.666 -2.366 1.00 0.00 O ATOM 24 CB THR A 3 -10.782 3.954 0.294 1.00 0.00 C ATOM 25 OG1 THR A 3 -10.574 5.056 1.175 1.00 0.00 O ATOM 26 CG2 THR A 3 -10.137 2.770 1.001 1.00 0.00 C ATOM 0 H THR A 3 -11.653 5.748 -1.302 1.00 0.00 H new ATOM 0 HA THR A 3 -9.095 4.303 -0.983 1.00 0.00 H new ATOM 0 HB THR A 3 -11.836 3.757 0.096 1.00 0.00 H new ATOM 0 HG1 THR A 3 -10.965 4.853 2.050 1.00 0.00 H new ATOM 0 HG21 THR A 3 -10.608 2.626 1.973 1.00 0.00 H new ATOM 0 HG22 THR A 3 -10.267 1.871 0.398 1.00 0.00 H new ATOM 0 HG23 THR A 3 -9.073 2.964 1.138 1.00 0.00 H new ATOM 34 N GLY A 4 -9.311 2.641 -2.750 1.00 0.00 N ATOM 35 CA GLY A 4 -9.352 1.677 -3.869 1.00 0.00 C ATOM 36 C GLY A 4 -9.000 0.229 -3.475 1.00 0.00 C ATOM 37 O GLY A 4 -7.802 -0.022 -3.317 1.00 0.00 O ATOM 0 H GLY A 4 -8.367 2.926 -2.489 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -10.350 1.689 -4.307 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -8.660 2.008 -4.644 1.00 0.00 H new ATOM 41 N PRO A 5 -9.943 -0.745 -3.337 1.00 0.00 N ATOM 42 CA PRO A 5 -9.604 -2.143 -2.919 1.00 0.00 C ATOM 43 C PRO A 5 -9.011 -3.034 -4.044 1.00 0.00 C ATOM 44 O PRO A 5 -9.665 -3.311 -5.054 1.00 0.00 O ATOM 45 CB PRO A 5 -10.978 -2.672 -2.411 1.00 0.00 C ATOM 46 CG PRO A 5 -12.025 -1.896 -3.240 1.00 0.00 C ATOM 47 CD PRO A 5 -11.403 -0.498 -3.385 1.00 0.00 C ATOM 0 HA PRO A 5 -8.807 -2.165 -2.176 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -11.070 -3.747 -2.563 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -11.103 -2.489 -1.344 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -12.195 -2.363 -4.210 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -12.989 -1.856 -2.733 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -11.697 -0.026 -4.323 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -11.722 0.165 -2.581 1.00 0.00 H new ATOM 55 N GLN A 6 -7.779 -3.517 -3.830 1.00 0.00 N ATOM 56 CA GLN A 6 -7.096 -4.440 -4.785 1.00 0.00 C ATOM 57 C GLN A 6 -7.378 -5.945 -4.410 1.00 0.00 C ATOM 58 O GLN A 6 -8.479 -6.285 -3.967 1.00 0.00 O ATOM 59 CB GLN A 6 -5.595 -4.049 -4.834 1.00 0.00 C ATOM 60 CG GLN A 6 -5.294 -2.613 -5.321 1.00 0.00 C ATOM 61 CD GLN A 6 -3.808 -2.262 -5.357 1.00 0.00 C ATOM 62 OE1 GLN A 6 -2.913 -3.023 -4.999 1.00 0.00 O ATOM 63 NE2 GLN A 6 -3.490 -1.068 -5.793 1.00 0.00 N ATOM 0 H GLN A 6 -7.223 -3.291 -3.005 1.00 0.00 H new ATOM 0 HA GLN A 6 -7.492 -4.339 -5.796 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -5.174 -4.171 -3.836 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -5.076 -4.751 -5.487 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -5.710 -2.486 -6.320 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -5.807 -1.906 -4.670 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -4.221 -0.424 -6.094 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -2.511 -0.783 -5.831 1.00 0.00 H new ATOM 72 N THR A 7 -6.444 -6.886 -4.627 1.00 0.00 N ATOM 73 CA THR A 7 -6.591 -8.301 -4.154 1.00 0.00 C ATOM 74 C THR A 7 -5.187 -8.874 -3.784 1.00 0.00 C ATOM 75 O THR A 7 -4.651 -9.754 -4.462 1.00 0.00 O ATOM 76 CB THR A 7 -7.374 -9.134 -5.205 1.00 0.00 C ATOM 77 OG1 THR A 7 -8.627 -8.514 -5.496 1.00 0.00 O ATOM 78 CG2 THR A 7 -7.728 -10.541 -4.736 1.00 0.00 C ATOM 0 H THR A 7 -5.573 -6.706 -5.126 1.00 0.00 H new ATOM 0 HA THR A 7 -7.186 -8.350 -3.242 1.00 0.00 H new ATOM 0 HB THR A 7 -6.707 -9.187 -6.065 1.00 0.00 H new ATOM 0 HG1 THR A 7 -8.766 -7.757 -4.889 1.00 0.00 H new ATOM 0 HG21 THR A 7 -8.273 -11.061 -5.524 1.00 0.00 H new ATOM 0 HG22 THR A 7 -6.814 -11.088 -4.506 1.00 0.00 H new ATOM 0 HG23 THR A 7 -8.350 -10.481 -3.843 1.00 0.00 H new ATOM 86 N THR A 8 -4.575 -8.331 -2.714 1.00 0.00 N ATOM 87 CA THR A 8 -3.145 -8.602 -2.387 1.00 0.00 C ATOM 88 C THR A 8 -2.817 -8.272 -0.896 1.00 0.00 C ATOM 89 O THR A 8 -3.027 -7.148 -0.427 1.00 0.00 O ATOM 90 CB THR A 8 -2.182 -7.918 -3.406 1.00 0.00 C ATOM 91 OG1 THR A 8 -0.824 -8.165 -3.052 1.00 0.00 O ATOM 92 CG2 THR A 8 -2.337 -6.419 -3.618 1.00 0.00 C ATOM 0 H THR A 8 -5.039 -7.703 -2.058 1.00 0.00 H new ATOM 0 HA THR A 8 -2.976 -9.674 -2.493 1.00 0.00 H new ATOM 0 HB THR A 8 -2.472 -8.380 -4.350 1.00 0.00 H new ATOM 0 HG1 THR A 8 -0.232 -7.731 -3.702 1.00 0.00 H new ATOM 0 HG21 THR A 8 -1.605 -6.078 -4.350 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.342 -6.205 -3.982 1.00 0.00 H new ATOM 0 HG23 THR A 8 -2.175 -5.899 -2.674 1.00 0.00 H new ATOM 100 N CYS A 9 -2.256 -9.254 -0.170 1.00 0.00 N ATOM 101 CA CYS A 9 -1.784 -9.082 1.223 1.00 0.00 C ATOM 102 C CYS A 9 -0.477 -8.254 1.399 1.00 0.00 C ATOM 103 O CYS A 9 -0.527 -7.158 1.971 1.00 0.00 O ATOM 104 CB CYS A 9 -1.715 -10.484 1.876 1.00 0.00 C ATOM 105 SG CYS A 9 -3.317 -10.861 2.609 1.00 0.00 S ATOM 0 H CYS A 9 -2.114 -10.197 -0.532 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.508 -8.454 1.743 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.455 -11.235 1.131 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.936 -10.508 2.638 1.00 0.00 H new ATOM 110 N GLN A 10 0.672 -8.764 0.925 1.00 0.00 N ATOM 111 CA GLN A 10 1.987 -8.075 1.064 1.00 0.00 C ATOM 112 C GLN A 10 2.240 -6.993 -0.029 1.00 0.00 C ATOM 113 O GLN A 10 3.097 -7.125 -0.908 1.00 0.00 O ATOM 114 CB GLN A 10 3.111 -9.133 1.211 1.00 0.00 C ATOM 115 CG GLN A 10 3.325 -10.120 0.046 1.00 0.00 C ATOM 116 CD GLN A 10 4.475 -11.089 0.292 1.00 0.00 C ATOM 117 OE1 GLN A 10 4.313 -12.147 0.889 1.00 0.00 O ATOM 118 NE2 GLN A 10 5.667 -10.776 -0.157 1.00 0.00 N ATOM 0 H GLN A 10 0.727 -9.658 0.437 1.00 0.00 H new ATOM 0 HA GLN A 10 1.980 -7.485 1.981 1.00 0.00 H new ATOM 0 HB2 GLN A 10 4.049 -8.604 1.379 1.00 0.00 H new ATOM 0 HB3 GLN A 10 2.908 -9.715 2.110 1.00 0.00 H new ATOM 0 HG2 GLN A 10 2.408 -10.686 -0.116 1.00 0.00 H new ATOM 0 HG3 GLN A 10 3.519 -9.559 -0.868 1.00 0.00 H new ATOM 0 HE21 GLN A 10 5.810 -9.897 -0.655 1.00 0.00 H new ATOM 0 HE22 GLN A 10 6.451 -11.411 -0.008 1.00 0.00 H new ATOM 127 N ALA A 11 1.469 -5.900 0.043 1.00 0.00 N ATOM 128 CA ALA A 11 1.370 -4.921 -1.063 1.00 0.00 C ATOM 129 C ALA A 11 2.238 -3.662 -0.836 1.00 0.00 C ATOM 130 O ALA A 11 1.744 -2.567 -0.543 1.00 0.00 O ATOM 131 CB ALA A 11 -0.130 -4.637 -1.201 1.00 0.00 C ATOM 0 H ALA A 11 0.900 -5.665 0.856 1.00 0.00 H new ATOM 0 HA ALA A 11 1.776 -5.313 -1.995 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -0.292 -3.917 -2.003 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.656 -5.563 -1.433 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.511 -4.229 -0.265 1.00 0.00 H new ATOM 137 N ALA A 12 3.555 -3.823 -1.040 1.00 0.00 N ATOM 138 CA ALA A 12 4.537 -2.728 -0.860 1.00 0.00 C ATOM 139 C ALA A 12 4.403 -1.527 -1.837 1.00 0.00 C ATOM 140 O ALA A 12 4.469 -0.387 -1.385 1.00 0.00 O ATOM 141 CB ALA A 12 5.934 -3.363 -0.910 1.00 0.00 C ATOM 0 H ALA A 12 3.972 -4.707 -1.332 1.00 0.00 H new ATOM 0 HA ALA A 12 4.339 -2.260 0.104 1.00 0.00 H new ATOM 0 HB1 ALA A 12 6.690 -2.589 -0.781 1.00 0.00 H new ATOM 0 HB2 ALA A 12 6.028 -4.099 -0.111 1.00 0.00 H new ATOM 0 HB3 ALA A 12 6.077 -3.853 -1.873 1.00 0.00 H new ATOM 147 N MET A 13 4.167 -1.768 -3.134 1.00 0.00 N ATOM 148 CA MET A 13 3.902 -0.693 -4.126 1.00 0.00 C ATOM 149 C MET A 13 2.549 0.085 -3.916 1.00 0.00 C ATOM 150 O MET A 13 2.537 1.315 -4.001 1.00 0.00 O ATOM 151 CB MET A 13 3.951 -1.277 -5.562 1.00 0.00 C ATOM 152 CG MET A 13 5.284 -1.912 -5.984 1.00 0.00 C ATOM 153 SD MET A 13 5.438 -3.584 -5.333 1.00 0.00 S ATOM 154 CE MET A 13 7.101 -3.979 -5.898 1.00 0.00 C ATOM 0 H MET A 13 4.152 -2.706 -3.533 1.00 0.00 H new ATOM 0 HA MET A 13 4.691 0.043 -3.974 1.00 0.00 H new ATOM 0 HB2 MET A 13 3.167 -2.029 -5.654 1.00 0.00 H new ATOM 0 HB3 MET A 13 3.712 -0.480 -6.266 1.00 0.00 H new ATOM 0 HG2 MET A 13 5.352 -1.934 -7.072 1.00 0.00 H new ATOM 0 HG3 MET A 13 6.112 -1.301 -5.625 1.00 0.00 H new ATOM 0 HE1 MET A 13 7.363 -4.988 -5.580 1.00 0.00 H new ATOM 0 HE2 MET A 13 7.139 -3.920 -6.986 1.00 0.00 H new ATOM 0 HE3 MET A 13 7.809 -3.269 -5.471 1.00 0.00 H new ATOM 164 N CYS A 14 1.459 -0.638 -3.602 1.00 0.00 N ATOM 165 CA CYS A 14 0.177 -0.044 -3.140 1.00 0.00 C ATOM 166 C CYS A 14 0.286 0.873 -1.885 1.00 0.00 C ATOM 167 O CYS A 14 -0.128 2.032 -1.939 1.00 0.00 O ATOM 168 CB CYS A 14 -0.733 -1.263 -2.888 1.00 0.00 C ATOM 169 SG CYS A 14 -2.366 -0.813 -2.295 1.00 0.00 S ATOM 0 H CYS A 14 1.436 -1.656 -3.660 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.214 0.643 -3.891 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.833 -1.831 -3.813 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.257 -1.920 -2.160 1.00 0.00 H new ATOM 174 N GLU A 15 0.877 0.361 -0.796 1.00 0.00 N ATOM 175 CA GLU A 15 1.114 1.133 0.446 1.00 0.00 C ATOM 176 C GLU A 15 2.210 2.247 0.354 1.00 0.00 C ATOM 177 O GLU A 15 2.009 3.312 0.941 1.00 0.00 O ATOM 178 CB GLU A 15 1.417 0.130 1.589 1.00 0.00 C ATOM 179 CG GLU A 15 0.198 -0.722 2.013 1.00 0.00 C ATOM 180 CD GLU A 15 0.508 -1.736 3.105 1.00 0.00 C ATOM 181 OE1 GLU A 15 1.522 -2.427 3.141 1.00 0.00 O ATOM 182 OE2 GLU A 15 -0.490 -1.822 4.028 1.00 0.00 O ATOM 0 H GLU A 15 1.207 -0.603 -0.745 1.00 0.00 H new ATOM 0 HA GLU A 15 0.203 1.698 0.644 1.00 0.00 H new ATOM 0 HB2 GLU A 15 2.220 -0.535 1.272 1.00 0.00 H new ATOM 0 HB3 GLU A 15 1.782 0.681 2.456 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.594 -0.059 2.360 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.187 -1.249 1.140 1.00 0.00 H new ATOM 190 N ALA A 16 3.317 2.051 -0.383 1.00 0.00 N ATOM 191 CA ALA A 16 4.307 3.127 -0.654 1.00 0.00 C ATOM 192 C ALA A 16 3.793 4.334 -1.495 1.00 0.00 C ATOM 193 O ALA A 16 4.083 5.472 -1.124 1.00 0.00 O ATOM 194 CB ALA A 16 5.540 2.488 -1.309 1.00 0.00 C ATOM 0 H ALA A 16 3.556 1.155 -0.807 1.00 0.00 H new ATOM 0 HA ALA A 16 4.544 3.576 0.310 1.00 0.00 H new ATOM 0 HB1 ALA A 16 6.282 3.259 -1.518 1.00 0.00 H new ATOM 0 HB2 ALA A 16 5.967 1.746 -0.634 1.00 0.00 H new ATOM 0 HB3 ALA A 16 5.247 2.004 -2.241 1.00 0.00 H new ATOM 200 N GLY A 17 3.001 4.106 -2.560 1.00 0.00 N ATOM 201 CA GLY A 17 2.207 5.188 -3.199 1.00 0.00 C ATOM 202 C GLY A 17 1.168 5.910 -2.315 1.00 0.00 C ATOM 203 O GLY A 17 1.109 7.142 -2.334 1.00 0.00 O ATOM 0 H GLY A 17 2.890 3.191 -2.998 1.00 0.00 H new ATOM 0 HA2 GLY A 17 2.901 5.935 -3.585 1.00 0.00 H new ATOM 0 HA3 GLY A 17 1.686 4.764 -4.057 1.00 0.00 H new ATOM 207 N CYS A 18 0.393 5.161 -1.517 1.00 0.00 N ATOM 208 CA CYS A 18 -0.466 5.734 -0.459 1.00 0.00 C ATOM 209 C CYS A 18 0.237 6.578 0.647 1.00 0.00 C ATOM 210 O CYS A 18 -0.272 7.645 0.993 1.00 0.00 O ATOM 211 CB CYS A 18 -1.288 4.569 0.128 1.00 0.00 C ATOM 212 SG CYS A 18 -3.011 4.882 -0.248 1.00 0.00 S ATOM 0 H CYS A 18 0.341 4.144 -1.583 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.093 6.491 -0.930 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.968 3.620 -0.302 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.137 4.498 1.205 1.00 0.00 H new ATOM 217 N LYS A 19 1.390 6.133 1.170 1.00 0.00 N ATOM 218 CA LYS A 19 2.241 6.942 2.078 1.00 0.00 C ATOM 219 C LYS A 19 3.049 8.100 1.415 1.00 0.00 C ATOM 220 O LYS A 19 3.220 9.135 2.061 1.00 0.00 O ATOM 221 CB LYS A 19 3.149 5.927 2.809 1.00 0.00 C ATOM 222 CG LYS A 19 3.951 6.452 4.013 1.00 0.00 C ATOM 223 CD LYS A 19 3.049 6.874 5.183 1.00 0.00 C ATOM 224 CE LYS A 19 3.806 7.345 6.433 1.00 0.00 C ATOM 225 NZ LYS A 19 4.426 6.222 7.168 1.00 0.00 N ATOM 0 H LYS A 19 1.765 5.204 0.980 1.00 0.00 H new ATOM 0 HA LYS A 19 1.597 7.498 2.760 1.00 0.00 H new ATOM 0 HB2 LYS A 19 2.527 5.100 3.150 1.00 0.00 H new ATOM 0 HB3 LYS A 19 3.853 5.518 2.084 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.641 5.679 4.351 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.555 7.303 3.699 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.392 7.677 4.848 1.00 0.00 H new ATOM 0 HD3 LYS A 19 2.411 6.033 5.455 1.00 0.00 H new ATOM 0 HE2 LYS A 19 4.579 8.056 6.141 1.00 0.00 H new ATOM 0 HE3 LYS A 19 3.119 7.874 7.094 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 4.926 6.588 8.004 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 3.687 5.555 7.471 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 5.102 5.732 6.548 1.00 0.00 H new ATOM 238 N GLY A 20 3.496 7.965 0.152 1.00 0.00 N ATOM 239 CA GLY A 20 3.984 9.114 -0.658 1.00 0.00 C ATOM 240 C GLY A 20 3.001 10.284 -0.892 1.00 0.00 C ATOM 241 O GLY A 20 3.388 11.442 -0.735 1.00 0.00 O ATOM 0 H GLY A 20 3.532 7.071 -0.337 1.00 0.00 H new ATOM 0 HA2 GLY A 20 4.875 9.514 -0.174 1.00 0.00 H new ATOM 0 HA3 GLY A 20 4.293 8.733 -1.631 1.00 0.00 H new ATOM 245 N LEU A 21 1.735 9.983 -1.207 1.00 0.00 N ATOM 246 CA LEU A 21 0.610 10.939 -1.022 1.00 0.00 C ATOM 247 C LEU A 21 0.322 11.361 0.475 1.00 0.00 C ATOM 248 O LEU A 21 0.038 12.533 0.723 1.00 0.00 O ATOM 249 CB LEU A 21 -0.665 10.291 -1.627 1.00 0.00 C ATOM 250 CG LEU A 21 -0.687 10.099 -3.160 1.00 0.00 C ATOM 251 CD1 LEU A 21 -1.889 9.214 -3.538 1.00 0.00 C ATOM 252 CD2 LEU A 21 -0.779 11.428 -3.917 1.00 0.00 C ATOM 0 H LEU A 21 1.452 9.083 -1.594 1.00 0.00 H new ATOM 0 HA LEU A 21 0.898 11.862 -1.525 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -0.805 9.316 -1.160 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -1.522 10.904 -1.349 1.00 0.00 H new ATOM 0 HG LEU A 21 0.252 9.625 -3.447 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -1.912 9.074 -4.619 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -1.796 8.245 -3.048 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -2.812 9.696 -3.215 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -0.791 11.236 -4.990 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -1.694 11.947 -3.631 1.00 0.00 H new ATOM 0 HD23 LEU A 21 0.082 12.048 -3.669 1.00 0.00 H new ATOM 264 N GLY A 22 0.387 10.414 1.422 1.00 0.00 N ATOM 265 CA GLY A 22 0.256 10.682 2.870 1.00 0.00 C ATOM 266 C GLY A 22 -1.117 10.402 3.504 1.00 0.00 C ATOM 267 O GLY A 22 -1.584 11.222 4.296 1.00 0.00 O ATOM 0 H GLY A 22 0.534 9.428 1.206 1.00 0.00 H new ATOM 0 HA2 GLY A 22 1.001 10.085 3.395 1.00 0.00 H new ATOM 0 HA3 GLY A 22 0.505 11.729 3.046 1.00 0.00 H new ATOM 271 N LYS A 23 -1.756 9.270 3.153 1.00 0.00 N ATOM 272 CA LYS A 23 -3.212 9.087 3.381 1.00 0.00 C ATOM 273 C LYS A 23 -3.497 7.916 4.383 1.00 0.00 C ATOM 274 O LYS A 23 -3.559 8.177 5.586 1.00 0.00 O ATOM 275 CB LYS A 23 -3.936 8.943 2.021 1.00 0.00 C ATOM 276 CG LYS A 23 -3.704 9.987 0.914 1.00 0.00 C ATOM 277 CD LYS A 23 -3.869 11.442 1.344 1.00 0.00 C ATOM 278 CE LYS A 23 -4.034 12.440 0.187 1.00 0.00 C ATOM 279 NZ LYS A 23 -5.333 12.306 -0.510 1.00 0.00 N ATOM 0 H LYS A 23 -1.297 8.472 2.714 1.00 0.00 H new ATOM 0 HA LYS A 23 -3.621 9.973 3.867 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -3.666 7.970 1.611 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -5.007 8.918 2.224 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -2.697 9.854 0.518 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -4.397 9.786 0.097 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -4.738 11.517 1.997 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -3.000 11.732 1.935 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -3.938 13.455 0.573 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -3.226 12.294 -0.530 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -5.431 13.067 -1.212 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -5.376 11.385 -0.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -6.107 12.372 0.182 1.00 0.00 H new ATOM 292 N SER A 24 -3.690 6.661 3.924 1.00 0.00 N ATOM 293 CA SER A 24 -3.912 5.491 4.810 1.00 0.00 C ATOM 294 C SER A 24 -3.617 4.165 4.038 1.00 0.00 C ATOM 295 O SER A 24 -3.974 4.003 2.864 1.00 0.00 O ATOM 296 CB SER A 24 -5.327 5.477 5.440 1.00 0.00 C ATOM 297 OG SER A 24 -6.373 5.310 4.487 1.00 0.00 O ATOM 0 H SER A 24 -3.697 6.427 2.931 1.00 0.00 H new ATOM 0 HA SER A 24 -3.213 5.575 5.642 1.00 0.00 H new ATOM 0 HB2 SER A 24 -5.382 4.672 6.172 1.00 0.00 H new ATOM 0 HB3 SER A 24 -5.484 6.410 5.980 1.00 0.00 H new ATOM 0 HG SER A 24 -7.238 5.308 4.948 1.00 0.00 H new ATOM 303 N MET A 25 -2.936 3.240 4.722 1.00 0.00 N ATOM 304 CA MET A 25 -2.310 2.053 4.089 1.00 0.00 C ATOM 305 C MET A 25 -2.960 0.761 4.679 1.00 0.00 C ATOM 306 O MET A 25 -2.659 0.355 5.806 1.00 0.00 O ATOM 307 CB MET A 25 -0.802 2.081 4.458 1.00 0.00 C ATOM 308 CG MET A 25 0.037 3.232 3.895 1.00 0.00 C ATOM 309 SD MET A 25 1.397 3.575 5.036 1.00 0.00 S ATOM 310 CE MET A 25 2.644 2.377 4.540 1.00 0.00 C ATOM 0 H MET A 25 -2.798 3.285 5.732 1.00 0.00 H new ATOM 0 HA MET A 25 -2.448 2.062 3.008 1.00 0.00 H new ATOM 0 HB2 MET A 25 -0.721 2.104 5.545 1.00 0.00 H new ATOM 0 HB3 MET A 25 -0.356 1.144 4.125 1.00 0.00 H new ATOM 0 HG2 MET A 25 0.427 2.969 2.912 1.00 0.00 H new ATOM 0 HG3 MET A 25 -0.580 4.121 3.766 1.00 0.00 H new ATOM 0 HE1 MET A 25 3.527 2.490 5.169 1.00 0.00 H new ATOM 0 HE2 MET A 25 2.245 1.369 4.652 1.00 0.00 H new ATOM 0 HE3 MET A 25 2.916 2.546 3.498 1.00 0.00 H new ATOM 320 N GLU A 26 -3.872 0.143 3.922 1.00 0.00 N ATOM 321 CA GLU A 26 -4.744 -0.937 4.464 1.00 0.00 C ATOM 322 C GLU A 26 -4.638 -2.237 3.604 1.00 0.00 C ATOM 323 O GLU A 26 -5.580 -2.608 2.893 1.00 0.00 O ATOM 324 CB GLU A 26 -6.201 -0.406 4.543 1.00 0.00 C ATOM 325 CG GLU A 26 -6.456 0.711 5.573 1.00 0.00 C ATOM 326 CD GLU A 26 -7.904 1.188 5.542 1.00 0.00 C ATOM 327 OE1 GLU A 26 -8.363 1.936 4.683 1.00 0.00 O ATOM 328 OE2 GLU A 26 -8.639 0.683 6.571 1.00 0.00 O ATOM 0 H GLU A 26 -4.035 0.360 2.939 1.00 0.00 H new ATOM 0 HA GLU A 26 -4.413 -1.209 5.466 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -6.486 -0.037 3.558 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -6.860 -1.243 4.773 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -6.214 0.347 6.572 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -5.792 1.551 5.370 1.00 0.00 H new ATOM 336 N SER A 27 -3.498 -2.950 3.703 1.00 0.00 N ATOM 337 CA SER A 27 -3.316 -4.264 3.034 1.00 0.00 C ATOM 338 C SER A 27 -3.504 -5.502 3.946 1.00 0.00 C ATOM 339 O SER A 27 -3.308 -5.464 5.163 1.00 0.00 O ATOM 340 CB SER A 27 -2.015 -4.309 2.196 1.00 0.00 C ATOM 341 OG SER A 27 -0.859 -4.708 2.933 1.00 0.00 O ATOM 0 H SER A 27 -2.687 -2.642 4.239 1.00 0.00 H new ATOM 0 HA SER A 27 -4.151 -4.343 2.337 1.00 0.00 H new ATOM 0 HB2 SER A 27 -2.156 -4.997 1.362 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.837 -3.322 1.768 1.00 0.00 H new ATOM 0 HG SER A 27 -0.486 -5.524 2.540 1.00 0.00 H new ATOM 347 N CYS A 28 -3.917 -6.608 3.302 1.00 0.00 N ATOM 348 CA CYS A 28 -4.311 -7.877 3.970 1.00 0.00 C ATOM 349 C CYS A 28 -5.566 -7.862 4.898 1.00 0.00 C ATOM 350 O CYS A 28 -5.727 -8.731 5.757 1.00 0.00 O ATOM 351 CB CYS A 28 -3.075 -8.536 4.595 1.00 0.00 C ATOM 352 SG CYS A 28 -3.216 -10.329 4.538 1.00 0.00 S ATOM 0 H CYS A 28 -3.990 -6.654 2.286 1.00 0.00 H new ATOM 0 HA CYS A 28 -4.698 -8.506 3.168 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -2.179 -8.219 4.062 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -2.964 -8.207 5.628 1.00 0.00 H new ATOM 357 N GLN A 29 -6.497 -6.934 4.640 1.00 0.00 N ATOM 358 CA GLN A 29 -7.799 -6.845 5.359 1.00 0.00 C ATOM 359 C GLN A 29 -8.747 -8.060 5.103 1.00 0.00 C ATOM 360 O GLN A 29 -9.275 -8.633 6.057 1.00 0.00 O ATOM 361 CB GLN A 29 -8.398 -5.465 4.996 1.00 0.00 C ATOM 362 CG GLN A 29 -9.507 -4.935 5.927 1.00 0.00 C ATOM 363 CD GLN A 29 -10.906 -5.486 5.703 1.00 0.00 C ATOM 364 OE1 GLN A 29 -11.604 -5.117 4.766 1.00 0.00 O ATOM 365 NE2 GLN A 29 -11.387 -6.370 6.543 1.00 0.00 N ATOM 0 H GLN A 29 -6.379 -6.215 3.926 1.00 0.00 H new ATOM 0 HA GLN A 29 -7.652 -6.911 6.437 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -7.589 -4.735 4.978 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -8.799 -5.522 3.984 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -9.218 -5.148 6.956 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -9.548 -3.851 5.825 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -10.820 -6.688 7.329 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -12.329 -6.739 6.411 1.00 0.00 H new ATOM 374 N GLY A 30 -8.897 -8.462 3.834 1.00 0.00 N ATOM 375 CA GLY A 30 -9.385 -9.818 3.486 1.00 0.00 C ATOM 376 C GLY A 30 -8.845 -10.288 2.126 1.00 0.00 C ATOM 377 O GLY A 30 -9.619 -10.435 1.181 1.00 0.00 O ATOM 0 H GLY A 30 -8.690 -7.874 3.027 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -9.082 -10.523 4.260 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -10.475 -9.817 3.464 1.00 0.00 H new ATOM 381 N ASP A 31 -7.508 -10.454 2.024 1.00 0.00 N ATOM 382 CA ASP A 31 -6.778 -10.520 0.717 1.00 0.00 C ATOM 383 C ASP A 31 -7.101 -9.304 -0.220 1.00 0.00 C ATOM 384 O ASP A 31 -7.857 -9.420 -1.187 1.00 0.00 O ATOM 385 CB ASP A 31 -6.941 -11.885 0.013 1.00 0.00 C ATOM 386 CG ASP A 31 -6.285 -13.051 0.732 1.00 0.00 C ATOM 387 OD1 ASP A 31 -6.900 -13.905 1.359 1.00 0.00 O ATOM 388 OD2 ASP A 31 -4.929 -13.043 0.599 1.00 0.00 O ATOM 0 H ASP A 31 -6.897 -10.547 2.836 1.00 0.00 H new ATOM 0 HA ASP A 31 -5.718 -10.434 0.957 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -8.004 -12.096 -0.099 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -6.523 -11.813 -0.991 1.00 0.00 H new ATOM 394 N THR A 32 -6.632 -8.109 0.159 1.00 0.00 N ATOM 395 CA THR A 32 -7.110 -6.818 -0.420 1.00 0.00 C ATOM 396 C THR A 32 -6.136 -5.699 0.054 1.00 0.00 C ATOM 397 O THR A 32 -5.881 -5.573 1.255 1.00 0.00 O ATOM 398 CB THR A 32 -8.579 -6.507 0.014 1.00 0.00 C ATOM 399 OG1 THR A 32 -9.473 -7.501 -0.480 1.00 0.00 O ATOM 400 CG2 THR A 32 -9.133 -5.191 -0.518 1.00 0.00 C ATOM 0 H THR A 32 -5.912 -7.995 0.873 1.00 0.00 H new ATOM 0 HA THR A 32 -7.116 -6.878 -1.508 1.00 0.00 H new ATOM 0 HB THR A 32 -8.522 -6.470 1.102 1.00 0.00 H new ATOM 0 HG1 THR A 32 -8.991 -8.104 -1.083 1.00 0.00 H new ATOM 0 HG21 THR A 32 -10.156 -5.059 -0.167 1.00 0.00 H new ATOM 0 HG22 THR A 32 -8.517 -4.366 -0.160 1.00 0.00 H new ATOM 0 HG23 THR A 32 -9.122 -5.206 -1.608 1.00 0.00 H new ATOM 408 N CYS A 33 -5.656 -4.871 -0.888 1.00 0.00 N ATOM 409 CA CYS A 33 -4.989 -3.593 -0.551 1.00 0.00 C ATOM 410 C CYS A 33 -5.931 -2.405 -0.842 1.00 0.00 C ATOM 411 O CYS A 33 -6.108 -1.996 -1.992 1.00 0.00 O ATOM 412 CB CYS A 33 -3.645 -3.484 -1.282 1.00 0.00 C ATOM 413 SG CYS A 33 -2.801 -1.984 -0.727 1.00 0.00 S ATOM 0 H CYS A 33 -5.715 -5.059 -1.889 1.00 0.00 H new ATOM 0 HA CYS A 33 -4.768 -3.566 0.516 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.031 -4.361 -1.076 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.803 -3.451 -2.360 1.00 0.00 H new ATOM 418 N LYS A 34 -6.513 -1.851 0.225 1.00 0.00 N ATOM 419 CA LYS A 34 -7.210 -0.546 0.171 1.00 0.00 C ATOM 420 C LYS A 34 -6.183 0.614 0.321 1.00 0.00 C ATOM 421 O LYS A 34 -5.749 0.958 1.425 1.00 0.00 O ATOM 422 CB LYS A 34 -8.301 -0.504 1.274 1.00 0.00 C ATOM 423 CG LYS A 34 -9.635 -1.120 0.818 1.00 0.00 C ATOM 424 CD LYS A 34 -10.726 -1.100 1.898 1.00 0.00 C ATOM 425 CE LYS A 34 -10.588 -2.155 3.005 1.00 0.00 C ATOM 426 NZ LYS A 34 -10.856 -3.523 2.511 1.00 0.00 N ATOM 0 H LYS A 34 -6.519 -2.284 1.148 1.00 0.00 H new ATOM 0 HA LYS A 34 -7.700 -0.421 -0.795 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -7.942 -1.037 2.154 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -8.468 0.530 1.574 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -9.994 -0.580 -0.058 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -9.462 -2.151 0.508 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -10.735 -0.113 2.361 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -11.693 -1.233 1.413 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -9.582 -2.112 3.422 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -11.279 -1.921 3.815 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -11.119 -4.135 3.310 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -11.636 -3.497 1.823 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -10.002 -3.900 2.052 1.00 0.00 H new ATOM 439 N CYS A 35 -5.813 1.225 -0.812 1.00 0.00 N ATOM 440 CA CYS A 35 -5.102 2.517 -0.805 1.00 0.00 C ATOM 441 C CYS A 35 -6.117 3.690 -0.839 1.00 0.00 C ATOM 442 O CYS A 35 -6.851 3.859 -1.819 1.00 0.00 O ATOM 443 CB CYS A 35 -4.163 2.590 -2.027 1.00 0.00 C ATOM 444 SG CYS A 35 -3.403 4.229 -2.102 1.00 0.00 S ATOM 0 H CYS A 35 -5.992 0.850 -1.743 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.513 2.598 0.109 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.392 1.823 -1.954 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.722 2.394 -2.942 1.00 0.00 H new ATOM 449 N LYS A 36 -6.096 4.542 0.193 1.00 0.00 N ATOM 450 CA LYS A 36 -6.719 5.886 0.111 1.00 0.00 C ATOM 451 C LYS A 36 -5.876 6.839 -0.784 1.00 0.00 C ATOM 452 O LYS A 36 -4.761 7.223 -0.433 1.00 0.00 O ATOM 453 CB LYS A 36 -6.912 6.364 1.564 1.00 0.00 C ATOM 454 CG LYS A 36 -7.698 7.679 1.671 1.00 0.00 C ATOM 455 CD LYS A 36 -7.931 8.108 3.126 1.00 0.00 C ATOM 456 CE LYS A 36 -8.598 9.487 3.266 1.00 0.00 C ATOM 457 NZ LYS A 36 -9.995 9.505 2.783 1.00 0.00 N ATOM 0 H LYS A 36 -5.660 4.335 1.092 1.00 0.00 H new ATOM 0 HA LYS A 36 -7.692 5.866 -0.380 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -7.433 5.590 2.128 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -5.935 6.494 2.029 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -7.157 8.466 1.146 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -8.660 7.565 1.171 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -8.553 7.362 3.620 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -6.975 8.122 3.649 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -8.578 9.790 4.313 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -8.018 10.223 2.710 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -10.391 10.459 2.903 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -10.018 9.244 1.776 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -10.560 8.824 3.330 1.00 0.00 H new ATOM 470 N ALA A 37 -6.414 7.175 -1.957 1.00 0.00 N ATOM 471 CA ALA A 37 -5.743 8.049 -2.936 1.00 0.00 C ATOM 472 C ALA A 37 -6.441 9.415 -3.003 1.00 0.00 C ATOM 473 O ALA A 37 -7.662 9.575 -3.095 1.00 0.00 O ATOM 474 CB ALA A 37 -5.756 7.305 -4.272 1.00 0.00 C ATOM 0 H ALA A 37 -7.332 6.850 -2.262 1.00 0.00 H new ATOM 0 HA ALA A 37 -4.712 8.262 -2.652 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -5.268 7.914 -5.033 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -5.223 6.360 -4.167 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -6.786 7.110 -4.570 1.00 0.00 H new TER 480 ALA A 37