USER MOD reduce.3.24.130724 H: found=0, std=0, add=153, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 154 hydrogens (2 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 VAL N :NH3+ -178:sc= -0.172 (180deg=-0.184) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=-0.046) USER MOD Single : A 8 TYR OH : rot 16:sc= 1.08 USER MOD Single : A 12 TYR OH : rot 30:sc= 0 USER MOD Single : A 20 TYR OH : rot -138:sc= 1.07 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -1.580 -10.746 1.756 1.00 0.00 N ATOM 2 CA VAL A 1 -1.594 -10.001 3.029 1.00 0.00 C ATOM 3 C VAL A 1 -2.843 -9.127 3.154 1.00 0.00 C ATOM 4 O VAL A 1 -3.363 -8.636 2.153 1.00 0.00 O ATOM 5 CB VAL A 1 -0.309 -9.173 3.227 1.00 0.00 C ATOM 6 CG1 VAL A 1 0.906 -10.086 3.431 1.00 0.00 C ATOM 7 CG2 VAL A 1 -0.034 -8.214 2.059 1.00 0.00 C ATOM 0 H1 VAL A 1 -0.737 -11.354 1.719 1.00 0.00 H new ATOM 0 H2 VAL A 1 -2.435 -11.335 1.689 1.00 0.00 H new ATOM 0 H3 VAL A 1 -1.558 -10.075 0.961 1.00 0.00 H new ATOM 0 HA VAL A 1 -1.627 -10.741 3.829 1.00 0.00 H new ATOM 0 HB VAL A 1 -0.472 -8.572 4.121 1.00 0.00 H new ATOM 0 HG11 VAL A 1 1.800 -9.477 3.568 1.00 0.00 H new ATOM 0 HG12 VAL A 1 0.751 -10.707 4.313 1.00 0.00 H new ATOM 0 HG13 VAL A 1 1.033 -10.724 2.556 1.00 0.00 H new ATOM 0 HG21 VAL A 1 0.883 -7.657 2.253 1.00 0.00 H new ATOM 0 HG22 VAL A 1 0.077 -8.785 1.137 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -0.866 -7.518 1.956 1.00 0.00 H new ATOM 19 N GLN A 2 -3.319 -8.931 4.391 1.00 0.00 N ATOM 20 CA GLN A 2 -4.482 -8.105 4.695 1.00 0.00 C ATOM 21 C GLN A 2 -4.055 -6.636 4.760 1.00 0.00 C ATOM 22 O GLN A 2 -4.115 -6.006 5.814 1.00 0.00 O ATOM 23 CB GLN A 2 -5.125 -8.578 6.008 1.00 0.00 C ATOM 24 CG GLN A 2 -5.643 -10.018 5.895 1.00 0.00 C ATOM 25 CD GLN A 2 -6.373 -10.449 7.164 1.00 0.00 C ATOM 26 OE1 GLN A 2 -7.589 -10.624 7.156 1.00 0.00 O ATOM 27 NE2 GLN A 2 -5.633 -10.626 8.260 1.00 0.00 N ATOM 0 H GLN A 2 -2.896 -9.352 5.218 1.00 0.00 H new ATOM 0 HA GLN A 2 -5.232 -8.202 3.910 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -4.395 -8.515 6.815 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -5.948 -7.914 6.271 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -6.316 -10.098 5.041 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -4.808 -10.693 5.707 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -4.626 -10.470 8.226 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -6.075 -10.917 9.132 1.00 0.00 H new ATOM 36 N CYS A 3 -3.617 -6.102 3.615 1.00 0.00 N ATOM 37 CA CYS A 3 -3.097 -4.750 3.489 1.00 0.00 C ATOM 38 C CYS A 3 -4.245 -3.780 3.165 1.00 0.00 C ATOM 39 O CYS A 3 -5.039 -4.073 2.272 1.00 0.00 O ATOM 40 CB CYS A 3 -2.033 -4.737 2.391 1.00 0.00 C ATOM 41 SG CYS A 3 -1.423 -3.081 2.018 1.00 0.00 S ATOM 0 H CYS A 3 -3.617 -6.616 2.734 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.643 -4.427 4.426 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.197 -5.366 2.696 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.449 -5.177 1.485 1.00 0.00 H new ATOM 46 N PRO A 4 -4.361 -2.638 3.870 1.00 0.00 N ATOM 47 CA PRO A 4 -5.476 -1.710 3.720 1.00 0.00 C ATOM 48 C PRO A 4 -5.365 -0.842 2.459 1.00 0.00 C ATOM 49 O PRO A 4 -4.347 -0.842 1.769 1.00 0.00 O ATOM 50 CB PRO A 4 -5.463 -0.862 4.995 1.00 0.00 C ATOM 51 CG PRO A 4 -3.981 -0.819 5.353 1.00 0.00 C ATOM 52 CD PRO A 4 -3.500 -2.216 4.964 1.00 0.00 C ATOM 0 HA PRO A 4 -6.416 -2.247 3.593 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -5.867 0.135 4.822 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -6.058 -1.314 5.788 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -3.454 -0.041 4.801 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -3.826 -0.618 6.413 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -2.455 -2.198 4.655 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -3.572 -2.904 5.807 1.00 0.00 H new ATOM 60 N HIS A 5 -6.448 -0.109 2.169 1.00 0.00 N ATOM 61 CA HIS A 5 -6.662 0.628 0.929 1.00 0.00 C ATOM 62 C HIS A 5 -5.679 1.783 0.724 1.00 0.00 C ATOM 63 O HIS A 5 -5.200 1.973 -0.392 1.00 0.00 O ATOM 64 CB HIS A 5 -8.105 1.144 0.897 1.00 0.00 C ATOM 65 CG HIS A 5 -8.441 1.889 -0.371 1.00 0.00 C ATOM 66 ND1 HIS A 5 -8.352 3.269 -0.472 1.00 0.00 N ATOM 67 CD2 HIS A 5 -8.838 1.460 -1.615 1.00 0.00 C ATOM 68 CE1 HIS A 5 -8.701 3.601 -1.726 1.00 0.00 C ATOM 69 NE2 HIS A 5 -9.012 2.540 -2.474 1.00 0.00 N ATOM 0 H HIS A 5 -7.226 -0.013 2.821 1.00 0.00 H new ATOM 0 HA HIS A 5 -6.482 -0.065 0.107 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -8.788 0.302 1.008 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -8.268 1.801 1.751 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -8.993 0.427 -1.888 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -8.727 4.617 -2.090 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -9.309 2.525 -3.450 1.00 0.00 H new ATOM 77 N PHE A 6 -5.397 2.566 1.775 1.00 0.00 N ATOM 78 CA PHE A 6 -4.562 3.764 1.686 1.00 0.00 C ATOM 79 C PHE A 6 -3.145 3.475 1.177 1.00 0.00 C ATOM 80 O PHE A 6 -2.489 4.374 0.654 1.00 0.00 O ATOM 81 CB PHE A 6 -4.538 4.511 3.026 1.00 0.00 C ATOM 82 CG PHE A 6 -4.039 3.713 4.216 1.00 0.00 C ATOM 83 CD1 PHE A 6 -2.665 3.674 4.526 1.00 0.00 C ATOM 84 CD2 PHE A 6 -4.964 3.066 5.058 1.00 0.00 C ATOM 85 CE1 PHE A 6 -2.221 2.956 5.651 1.00 0.00 C ATOM 86 CE2 PHE A 6 -4.518 2.363 6.190 1.00 0.00 C ATOM 87 CZ PHE A 6 -3.146 2.305 6.484 1.00 0.00 C ATOM 0 H PHE A 6 -5.746 2.381 2.715 1.00 0.00 H new ATOM 0 HA PHE A 6 -5.021 4.411 0.938 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -3.911 5.396 2.916 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -5.547 4.861 3.244 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -1.954 4.194 3.901 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -6.019 3.110 4.833 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -1.166 2.905 5.875 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -5.230 1.868 6.834 1.00 0.00 H new ATOM 0 HZ PHE A 6 -2.802 1.760 7.351 1.00 0.00 H new ATOM 97 N CYS A 7 -2.683 2.227 1.313 1.00 0.00 N ATOM 98 CA CYS A 7 -1.426 1.764 0.746 1.00 0.00 C ATOM 99 C CYS A 7 -1.445 1.829 -0.782 1.00 0.00 C ATOM 100 O CYS A 7 -0.442 2.185 -1.394 1.00 0.00 O ATOM 101 CB CYS A 7 -1.172 0.324 1.196 1.00 0.00 C ATOM 102 SG CYS A 7 -1.114 0.060 2.988 1.00 0.00 S ATOM 0 H CYS A 7 -3.185 1.505 1.829 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.628 2.416 1.100 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.954 -0.311 0.779 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.227 -0.010 0.767 1.00 0.00 H new ATOM 107 N TYR A 8 -2.583 1.501 -1.404 1.00 0.00 N ATOM 108 CA TYR A 8 -2.688 1.320 -2.844 1.00 0.00 C ATOM 109 C TYR A 8 -3.237 2.603 -3.460 1.00 0.00 C ATOM 110 O TYR A 8 -4.285 2.608 -4.104 1.00 0.00 O ATOM 111 CB TYR A 8 -3.598 0.121 -3.132 1.00 0.00 C ATOM 112 CG TYR A 8 -3.112 -1.181 -2.529 1.00 0.00 C ATOM 113 CD1 TYR A 8 -1.956 -1.799 -3.040 1.00 0.00 C ATOM 114 CD2 TYR A 8 -3.810 -1.775 -1.461 1.00 0.00 C ATOM 115 CE1 TYR A 8 -1.524 -3.028 -2.515 1.00 0.00 C ATOM 116 CE2 TYR A 8 -3.378 -3.004 -0.937 1.00 0.00 C ATOM 117 CZ TYR A 8 -2.247 -3.640 -1.475 1.00 0.00 C ATOM 118 OH TYR A 8 -1.855 -4.852 -0.990 1.00 0.00 O ATOM 0 H TYR A 8 -3.463 1.354 -0.910 1.00 0.00 H new ATOM 0 HA TYR A 8 -1.712 1.117 -3.285 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.596 0.336 -2.750 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -3.689 -0.002 -4.211 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -1.400 -1.328 -3.837 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -4.678 -1.286 -1.044 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -0.638 -3.503 -2.909 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -3.916 -3.461 -0.119 1.00 0.00 H new ATOM 0 HH TYR A 8 -0.936 -5.037 -1.275 1.00 0.00 H new ATOM 128 N GLU A 9 -2.491 3.690 -3.246 1.00 0.00 N ATOM 129 CA GLU A 9 -2.794 5.026 -3.721 1.00 0.00 C ATOM 130 C GLU A 9 -1.567 5.532 -4.472 1.00 0.00 C ATOM 131 O GLU A 9 -0.500 5.678 -3.881 1.00 0.00 O ATOM 132 CB GLU A 9 -3.118 5.929 -2.523 1.00 0.00 C ATOM 133 CG GLU A 9 -4.392 5.492 -1.789 1.00 0.00 C ATOM 134 CD GLU A 9 -5.643 5.754 -2.619 1.00 0.00 C ATOM 135 OE1 GLU A 9 -6.068 6.929 -2.647 1.00 0.00 O ATOM 136 OE2 GLU A 9 -6.154 4.779 -3.211 1.00 0.00 O ATOM 0 H GLU A 9 -1.623 3.652 -2.712 1.00 0.00 H new ATOM 0 HA GLU A 9 -3.659 5.027 -4.385 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -2.279 5.919 -1.827 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -3.235 6.957 -2.867 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -4.329 4.430 -1.553 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -4.466 6.026 -0.841 1.00 0.00 H new ATOM 143 N LEU A 10 -1.713 5.799 -5.773 1.00 0.00 N ATOM 144 CA LEU A 10 -0.634 6.327 -6.597 1.00 0.00 C ATOM 145 C LEU A 10 -0.155 7.677 -6.065 1.00 0.00 C ATOM 146 O LEU A 10 1.045 7.946 -6.038 1.00 0.00 O ATOM 147 CB LEU A 10 -1.102 6.476 -8.047 1.00 0.00 C ATOM 148 CG LEU A 10 -1.516 5.155 -8.719 1.00 0.00 C ATOM 149 CD1 LEU A 10 -2.010 5.453 -10.139 1.00 0.00 C ATOM 150 CD2 LEU A 10 -0.360 4.149 -8.788 1.00 0.00 C ATOM 0 H LEU A 10 -2.586 5.653 -6.280 1.00 0.00 H new ATOM 0 HA LEU A 10 0.199 5.625 -6.559 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.947 7.164 -8.075 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.301 6.931 -8.630 1.00 0.00 H new ATOM 0 HG LEU A 10 -2.306 4.707 -8.116 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.306 4.523 -10.624 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.866 6.126 -10.093 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.210 5.922 -10.712 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.703 3.234 -9.270 1.00 0.00 H new ATOM 0 HD22 LEU A 10 0.461 4.577 -9.363 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.016 3.921 -7.779 1.00 0.00 H new ATOM 162 N ASP A 11 -1.106 8.511 -5.632 1.00 0.00 N ATOM 163 CA ASP A 11 -0.855 9.808 -5.022 1.00 0.00 C ATOM 164 C ASP A 11 0.051 9.698 -3.788 1.00 0.00 C ATOM 165 O ASP A 11 0.781 10.642 -3.492 1.00 0.00 O ATOM 166 CB ASP A 11 -2.200 10.461 -4.681 1.00 0.00 C ATOM 167 CG ASP A 11 -2.023 11.837 -4.042 1.00 0.00 C ATOM 168 OD1 ASP A 11 -1.686 12.774 -4.798 1.00 0.00 O ATOM 169 OD2 ASP A 11 -2.227 11.929 -2.812 1.00 0.00 O ATOM 0 H ASP A 11 -2.099 8.290 -5.701 1.00 0.00 H new ATOM 0 HA ASP A 11 -0.318 10.436 -5.732 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -2.797 10.557 -5.588 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -2.755 9.814 -4.001 1.00 0.00 H new ATOM 174 N TYR A 12 0.015 8.561 -3.077 1.00 0.00 N ATOM 175 CA TYR A 12 0.843 8.332 -1.899 1.00 0.00 C ATOM 176 C TYR A 12 0.978 6.836 -1.614 1.00 0.00 C ATOM 177 O TYR A 12 0.108 6.227 -0.993 1.00 0.00 O ATOM 178 CB TYR A 12 0.349 9.132 -0.679 1.00 0.00 C ATOM 179 CG TYR A 12 -1.002 8.751 -0.091 1.00 0.00 C ATOM 180 CD1 TYR A 12 -2.187 8.982 -0.814 1.00 0.00 C ATOM 181 CD2 TYR A 12 -1.080 8.203 1.204 1.00 0.00 C ATOM 182 CE1 TYR A 12 -3.430 8.606 -0.276 1.00 0.00 C ATOM 183 CE2 TYR A 12 -2.319 7.810 1.736 1.00 0.00 C ATOM 184 CZ TYR A 12 -3.495 8.002 0.991 1.00 0.00 C ATOM 185 OH TYR A 12 -4.697 7.606 1.501 1.00 0.00 O ATOM 0 H TYR A 12 -0.594 7.776 -3.309 1.00 0.00 H new ATOM 0 HA TYR A 12 1.843 8.709 -2.112 1.00 0.00 H new ATOM 0 HB2 TYR A 12 1.097 9.041 0.109 1.00 0.00 H new ATOM 0 HB3 TYR A 12 0.309 10.184 -0.960 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -2.141 9.450 -1.786 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -0.182 8.084 1.792 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -4.336 8.782 -0.837 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -2.368 7.361 2.717 1.00 0.00 H new ATOM 0 HH TYR A 12 -5.298 7.360 0.767 1.00 0.00 H new ATOM 195 N GLU A 13 2.092 6.248 -2.067 1.00 0.00 N ATOM 196 CA GLU A 13 2.460 4.869 -1.766 1.00 0.00 C ATOM 197 C GLU A 13 3.011 4.836 -0.339 1.00 0.00 C ATOM 198 O GLU A 13 4.216 4.762 -0.109 1.00 0.00 O ATOM 199 CB GLU A 13 3.449 4.341 -2.812 1.00 0.00 C ATOM 200 CG GLU A 13 2.769 4.249 -4.184 1.00 0.00 C ATOM 201 CD GLU A 13 3.669 3.558 -5.202 1.00 0.00 C ATOM 202 OE1 GLU A 13 3.630 2.308 -5.239 1.00 0.00 O ATOM 203 OE2 GLU A 13 4.382 4.289 -5.923 1.00 0.00 O ATOM 0 H GLU A 13 2.769 6.728 -2.661 1.00 0.00 H new ATOM 0 HA GLU A 13 1.597 4.205 -1.817 1.00 0.00 H new ATOM 0 HB2 GLU A 13 4.315 5.001 -2.870 1.00 0.00 H new ATOM 0 HB3 GLU A 13 3.816 3.359 -2.513 1.00 0.00 H new ATOM 0 HG2 GLU A 13 1.832 3.700 -4.092 1.00 0.00 H new ATOM 0 HG3 GLU A 13 2.519 5.250 -4.536 1.00 0.00 H new ATOM 210 N LEU A 14 2.076 4.918 0.610 1.00 0.00 N ATOM 211 CA LEU A 14 2.280 5.141 2.031 1.00 0.00 C ATOM 212 C LEU A 14 3.036 4.001 2.716 1.00 0.00 C ATOM 213 O LEU A 14 3.940 4.241 3.514 1.00 0.00 O ATOM 214 CB LEU A 14 0.877 5.333 2.634 1.00 0.00 C ATOM 215 CG LEU A 14 0.767 6.003 4.014 1.00 0.00 C ATOM 216 CD1 LEU A 14 1.074 5.040 5.158 1.00 0.00 C ATOM 217 CD2 LEU A 14 1.624 7.263 4.162 1.00 0.00 C ATOM 0 H LEU A 14 1.086 4.822 0.382 1.00 0.00 H new ATOM 0 HA LEU A 14 2.911 6.016 2.188 1.00 0.00 H new ATOM 0 HB2 LEU A 14 0.289 5.922 1.930 1.00 0.00 H new ATOM 0 HB3 LEU A 14 0.406 4.352 2.701 1.00 0.00 H new ATOM 0 HG LEU A 14 -0.277 6.308 4.078 1.00 0.00 H new ATOM 0 HD11 LEU A 14 0.982 5.564 6.109 1.00 0.00 H new ATOM 0 HD12 LEU A 14 0.370 4.208 5.132 1.00 0.00 H new ATOM 0 HD13 LEU A 14 2.090 4.659 5.050 1.00 0.00 H new ATOM 0 HD21 LEU A 14 1.492 7.677 5.162 1.00 0.00 H new ATOM 0 HD22 LEU A 14 2.673 7.009 4.010 1.00 0.00 H new ATOM 0 HD23 LEU A 14 1.318 8.001 3.420 1.00 0.00 H new ATOM 229 N CYS A 15 2.652 2.762 2.403 1.00 0.00 N ATOM 230 CA CYS A 15 3.063 1.562 3.121 1.00 0.00 C ATOM 231 C CYS A 15 4.358 0.977 2.548 1.00 0.00 C ATOM 232 O CYS A 15 4.741 1.334 1.434 1.00 0.00 O ATOM 233 CB CYS A 15 1.891 0.579 3.023 1.00 0.00 C ATOM 234 SG CYS A 15 0.349 1.320 3.632 1.00 0.00 S ATOM 0 H CYS A 15 2.029 2.564 1.620 1.00 0.00 H new ATOM 0 HA CYS A 15 3.289 1.786 4.164 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.762 0.267 1.987 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.118 -0.318 3.600 1.00 0.00 H new ATOM 239 N PRO A 16 5.047 0.089 3.289 1.00 0.00 N ATOM 240 CA PRO A 16 6.254 -0.580 2.822 1.00 0.00 C ATOM 241 C PRO A 16 5.952 -1.659 1.776 1.00 0.00 C ATOM 242 O PRO A 16 4.801 -2.046 1.572 1.00 0.00 O ATOM 243 CB PRO A 16 6.910 -1.168 4.076 1.00 0.00 C ATOM 244 CG PRO A 16 5.722 -1.420 5.000 1.00 0.00 C ATOM 245 CD PRO A 16 4.796 -0.248 4.684 1.00 0.00 C ATOM 0 HA PRO A 16 6.919 0.119 2.314 1.00 0.00 H new ATOM 0 HB2 PRO A 16 7.451 -2.088 3.855 1.00 0.00 H new ATOM 0 HB3 PRO A 16 7.626 -0.476 4.519 1.00 0.00 H new ATOM 0 HG2 PRO A 16 5.246 -2.379 4.795 1.00 0.00 H new ATOM 0 HG3 PRO A 16 6.020 -1.430 6.049 1.00 0.00 H new ATOM 0 HD2 PRO A 16 3.752 -0.521 4.839 1.00 0.00 H new ATOM 0 HD3 PRO A 16 5.003 0.601 5.335 1.00 0.00 H new ATOM 253 N ASP A 17 7.021 -2.127 1.120 1.00 0.00 N ATOM 254 CA ASP A 17 7.021 -2.992 -0.057 1.00 0.00 C ATOM 255 C ASP A 17 6.112 -4.223 0.032 1.00 0.00 C ATOM 256 O ASP A 17 5.585 -4.644 -0.994 1.00 0.00 O ATOM 257 CB ASP A 17 8.461 -3.413 -0.381 1.00 0.00 C ATOM 258 CG ASP A 17 9.039 -4.355 0.674 1.00 0.00 C ATOM 259 OD1 ASP A 17 9.469 -3.835 1.727 1.00 0.00 O ATOM 260 OD2 ASP A 17 9.036 -5.577 0.410 1.00 0.00 O ATOM 0 H ASP A 17 7.968 -1.894 1.420 1.00 0.00 H new ATOM 0 HA ASP A 17 6.595 -2.393 -0.862 1.00 0.00 H new ATOM 0 HB2 ASP A 17 8.484 -3.903 -1.354 1.00 0.00 H new ATOM 0 HB3 ASP A 17 9.089 -2.525 -0.456 1.00 0.00 H new ATOM 265 N VAL A 18 5.939 -4.805 1.226 1.00 0.00 N ATOM 266 CA VAL A 18 5.202 -6.050 1.436 1.00 0.00 C ATOM 267 C VAL A 18 3.817 -6.045 0.772 1.00 0.00 C ATOM 268 O VAL A 18 3.422 -7.042 0.172 1.00 0.00 O ATOM 269 CB VAL A 18 5.141 -6.370 2.942 1.00 0.00 C ATOM 270 CG1 VAL A 18 4.311 -5.356 3.741 1.00 0.00 C ATOM 271 CG2 VAL A 18 4.597 -7.783 3.184 1.00 0.00 C ATOM 0 H VAL A 18 6.317 -4.412 2.088 1.00 0.00 H new ATOM 0 HA VAL A 18 5.745 -6.853 0.938 1.00 0.00 H new ATOM 0 HB VAL A 18 6.168 -6.306 3.301 1.00 0.00 H new ATOM 0 HG11 VAL A 18 4.307 -5.638 4.794 1.00 0.00 H new ATOM 0 HG12 VAL A 18 4.747 -4.363 3.633 1.00 0.00 H new ATOM 0 HG13 VAL A 18 3.288 -5.346 3.365 1.00 0.00 H new ATOM 0 HG21 VAL A 18 4.565 -7.982 4.255 1.00 0.00 H new ATOM 0 HG22 VAL A 18 3.592 -7.862 2.770 1.00 0.00 H new ATOM 0 HG23 VAL A 18 5.247 -8.511 2.699 1.00 0.00 H new ATOM 281 N CYS A 19 3.093 -4.923 0.866 1.00 0.00 N ATOM 282 CA CYS A 19 1.766 -4.748 0.285 1.00 0.00 C ATOM 283 C CYS A 19 1.757 -4.905 -1.238 1.00 0.00 C ATOM 284 O CYS A 19 0.778 -5.393 -1.797 1.00 0.00 O ATOM 285 CB CYS A 19 1.245 -3.352 0.635 1.00 0.00 C ATOM 286 SG CYS A 19 0.606 -3.154 2.313 1.00 0.00 S ATOM 0 H CYS A 19 3.426 -4.095 1.361 1.00 0.00 H new ATOM 0 HA CYS A 19 1.129 -5.528 0.701 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.052 -2.635 0.486 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.454 -3.092 -0.069 1.00 0.00 H new ATOM 291 N TYR A 20 2.835 -4.488 -1.905 1.00 0.00 N ATOM 292 CA TYR A 20 2.897 -4.336 -3.352 1.00 0.00 C ATOM 293 C TYR A 20 3.568 -5.563 -3.972 1.00 0.00 C ATOM 294 O TYR A 20 3.113 -6.063 -4.998 1.00 0.00 O ATOM 295 CB TYR A 20 3.672 -3.052 -3.692 1.00 0.00 C ATOM 296 CG TYR A 20 3.238 -1.799 -2.941 1.00 0.00 C ATOM 297 CD1 TYR A 20 3.675 -1.596 -1.619 1.00 0.00 C ATOM 298 CD2 TYR A 20 2.432 -0.820 -3.557 1.00 0.00 C ATOM 299 CE1 TYR A 20 3.320 -0.434 -0.924 1.00 0.00 C ATOM 300 CE2 TYR A 20 2.085 0.354 -2.858 1.00 0.00 C ATOM 301 CZ TYR A 20 2.552 0.557 -1.547 1.00 0.00 C ATOM 302 OH TYR A 20 2.267 1.701 -0.861 1.00 0.00 O ATOM 0 H TYR A 20 3.708 -4.242 -1.438 1.00 0.00 H new ATOM 0 HA TYR A 20 1.891 -4.256 -3.763 1.00 0.00 H new ATOM 0 HB2 TYR A 20 4.730 -3.225 -3.493 1.00 0.00 H new ATOM 0 HB3 TYR A 20 3.576 -2.864 -4.761 1.00 0.00 H new ATOM 0 HD1 TYR A 20 4.289 -2.342 -1.137 1.00 0.00 H new ATOM 0 HD2 TYR A 20 2.080 -0.970 -4.567 1.00 0.00 H new ATOM 0 HE1 TYR A 20 3.640 -0.301 0.099 1.00 0.00 H new ATOM 0 HE2 TYR A 20 1.460 1.098 -3.330 1.00 0.00 H new ATOM 0 HH TYR A 20 1.331 1.948 -1.012 1.00 0.00 H new ATOM 312 N VAL A 21 4.639 -6.052 -3.336 1.00 0.00 N ATOM 313 CA VAL A 21 5.331 -7.276 -3.709 1.00 0.00 C ATOM 314 C VAL A 21 4.410 -8.476 -3.469 1.00 0.00 C ATOM 315 O VAL A 21 4.249 -9.320 -4.347 1.00 0.00 O ATOM 316 CB VAL A 21 6.647 -7.387 -2.915 1.00 0.00 C ATOM 317 CG1 VAL A 21 7.362 -8.716 -3.194 1.00 0.00 C ATOM 318 CG2 VAL A 21 7.599 -6.239 -3.283 1.00 0.00 C ATOM 0 H VAL A 21 5.054 -5.590 -2.527 1.00 0.00 H new ATOM 0 HA VAL A 21 5.586 -7.260 -4.769 1.00 0.00 H new ATOM 0 HB VAL A 21 6.386 -7.334 -1.858 1.00 0.00 H new ATOM 0 HG11 VAL A 21 8.286 -8.760 -2.618 1.00 0.00 H new ATOM 0 HG12 VAL A 21 6.715 -9.545 -2.906 1.00 0.00 H new ATOM 0 HG13 VAL A 21 7.594 -8.789 -4.257 1.00 0.00 H new ATOM 0 HG21 VAL A 21 8.522 -6.335 -2.712 1.00 0.00 H new ATOM 0 HG22 VAL A 21 7.825 -6.281 -4.348 1.00 0.00 H new ATOM 0 HG23 VAL A 21 7.126 -5.285 -3.050 1.00 0.00 H new HETATM 328 N NH2 A 22 3.802 -8.561 -2.282 1.00 0.00 N TER 331 NH2 A 22