USER MOD reduce.3.24.130724 H: found=0, std=0, add=152, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 152 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 9 ASP CG :(NH2R) USER MOD NoAdj-H: A 1 GLY H2 : A 1 GLY N : A 9 ASP CG :(NH2R) USER MOD Set 1.1: A 18 GLN : amide:sc= 0.72 K(o=1.6,f=-0.085) USER MOD Set 1.2: A 19 HIS : no HE2:sc= 0.914 K(o=1.6,f=-5.8!) USER MOD Single : A 1 GLY N :NH3+ -178:sc= -0.179 (180deg=-0.18) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl 150:sc= -1.72 (180deg=-3.26!) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 42:sc= 0.78 USER MOD Single : A 14 GLN : amide:sc= -0.214 X(o=-0.21,f=-0.0022) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.493 1.104 -0.718 1.00 0.00 N ATOM 2 CA GLY A 1 2.193 1.605 -1.908 1.00 0.00 C ATOM 3 C GLY A 1 2.618 0.528 -2.918 1.00 0.00 C ATOM 4 O GLY A 1 2.356 -0.649 -2.698 1.00 0.00 O ATOM 0 H3 GLY A 1 1.218 1.905 -0.114 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.547 2.322 -2.415 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.081 2.149 -1.586 1.00 0.00 H new ATOM 8 N PRO A 2 3.281 0.878 -4.035 1.00 0.00 N ATOM 9 CA PRO A 2 3.698 -0.064 -5.092 1.00 0.00 C ATOM 10 C PRO A 2 4.949 -0.907 -4.729 1.00 0.00 C ATOM 11 O PRO A 2 5.903 -0.999 -5.500 1.00 0.00 O ATOM 12 CB PRO A 2 3.884 0.836 -6.321 1.00 0.00 C ATOM 13 CG PRO A 2 4.405 2.139 -5.714 1.00 0.00 C ATOM 14 CD PRO A 2 3.604 2.248 -4.416 1.00 0.00 C ATOM 0 HA PRO A 2 2.958 -0.846 -5.263 1.00 0.00 H new ATOM 0 HB2 PRO A 2 4.593 0.409 -7.031 1.00 0.00 H new ATOM 0 HB3 PRO A 2 2.947 0.986 -6.857 1.00 0.00 H new ATOM 0 HG2 PRO A 2 5.478 2.098 -5.526 1.00 0.00 H new ATOM 0 HG3 PRO A 2 4.229 2.991 -6.371 1.00 0.00 H new ATOM 0 HD2 PRO A 2 4.185 2.744 -3.638 1.00 0.00 H new ATOM 0 HD3 PRO A 2 2.699 2.837 -4.563 1.00 0.00 H new ATOM 22 N THR A 3 4.922 -1.547 -3.561 1.00 0.00 N ATOM 23 CA THR A 3 6.008 -2.282 -2.885 1.00 0.00 C ATOM 24 C THR A 3 5.428 -3.627 -2.356 1.00 0.00 C ATOM 25 O THR A 3 4.229 -3.858 -2.535 1.00 0.00 O ATOM 26 CB THR A 3 6.545 -1.306 -1.810 1.00 0.00 C ATOM 27 OG1 THR A 3 7.311 -0.293 -2.414 1.00 0.00 O ATOM 28 CG2 THR A 3 7.417 -1.836 -0.684 1.00 0.00 C ATOM 0 H THR A 3 4.065 -1.571 -3.008 1.00 0.00 H new ATOM 0 HA THR A 3 6.846 -2.573 -3.518 1.00 0.00 H new ATOM 0 HB THR A 3 5.610 -0.992 -1.346 1.00 0.00 H new ATOM 0 HG1 THR A 3 7.644 0.320 -1.726 1.00 0.00 H new ATOM 0 HG21 THR A 3 7.701 -1.015 -0.026 1.00 0.00 H new ATOM 0 HG22 THR A 3 6.862 -2.582 -0.115 1.00 0.00 H new ATOM 0 HG23 THR A 3 8.314 -2.292 -1.102 1.00 0.00 H new ATOM 36 N PRO A 4 6.212 -4.598 -1.824 1.00 0.00 N ATOM 37 CA PRO A 4 5.655 -5.875 -1.320 1.00 0.00 C ATOM 38 C PRO A 4 5.363 -6.005 0.198 1.00 0.00 C ATOM 39 O PRO A 4 4.676 -6.953 0.570 1.00 0.00 O ATOM 40 CB PRO A 4 6.664 -6.943 -1.758 1.00 0.00 C ATOM 41 CG PRO A 4 7.993 -6.198 -1.762 1.00 0.00 C ATOM 42 CD PRO A 4 7.600 -4.802 -2.233 1.00 0.00 C ATOM 0 HA PRO A 4 4.653 -5.972 -1.738 1.00 0.00 H new ATOM 0 HB2 PRO A 4 6.679 -7.787 -1.069 1.00 0.00 H new ATOM 0 HB3 PRO A 4 6.424 -7.341 -2.744 1.00 0.00 H new ATOM 0 HG2 PRO A 4 8.447 -6.177 -0.771 1.00 0.00 H new ATOM 0 HG3 PRO A 4 8.715 -6.663 -2.434 1.00 0.00 H new ATOM 0 HD2 PRO A 4 8.249 -4.047 -1.790 1.00 0.00 H new ATOM 0 HD3 PRO A 4 7.702 -4.715 -3.315 1.00 0.00 H new ATOM 50 N MET A 5 5.870 -5.132 1.080 1.00 0.00 N ATOM 51 CA MET A 5 5.707 -5.257 2.552 1.00 0.00 C ATOM 52 C MET A 5 4.330 -4.765 3.061 1.00 0.00 C ATOM 53 O MET A 5 3.619 -4.047 2.363 1.00 0.00 O ATOM 54 CB MET A 5 6.842 -4.513 3.283 1.00 0.00 C ATOM 55 CG MET A 5 8.130 -5.334 3.428 1.00 0.00 C ATOM 56 SD MET A 5 9.059 -5.774 1.931 1.00 0.00 S ATOM 57 CE MET A 5 9.269 -4.159 1.148 1.00 0.00 C ATOM 0 H MET A 5 6.409 -4.312 0.800 1.00 0.00 H new ATOM 0 HA MET A 5 5.759 -6.322 2.778 1.00 0.00 H new ATOM 0 HB2 MET A 5 7.068 -3.594 2.743 1.00 0.00 H new ATOM 0 HB3 MET A 5 6.494 -4.223 4.274 1.00 0.00 H new ATOM 0 HG2 MET A 5 8.803 -4.780 4.083 1.00 0.00 H new ATOM 0 HG3 MET A 5 7.875 -6.260 3.943 1.00 0.00 H new ATOM 0 HE1 MET A 5 10.196 -4.150 0.575 1.00 0.00 H new ATOM 0 HE2 MET A 5 8.429 -3.966 0.481 1.00 0.00 H new ATOM 0 HE3 MET A 5 9.309 -3.385 1.915 1.00 0.00 H new ATOM 67 N VAL A 6 3.931 -5.094 4.297 1.00 0.00 N ATOM 68 CA VAL A 6 2.572 -4.791 4.801 1.00 0.00 C ATOM 69 C VAL A 6 2.497 -3.486 5.619 1.00 0.00 C ATOM 70 O VAL A 6 3.351 -3.203 6.453 1.00 0.00 O ATOM 71 CB VAL A 6 1.986 -6.010 5.544 1.00 0.00 C ATOM 72 CG1 VAL A 6 2.672 -6.324 6.878 1.00 0.00 C ATOM 73 CG2 VAL A 6 0.479 -5.844 5.777 1.00 0.00 C ATOM 0 H VAL A 6 4.527 -5.572 4.973 1.00 0.00 H new ATOM 0 HA VAL A 6 1.940 -4.600 3.934 1.00 0.00 H new ATOM 0 HB VAL A 6 2.175 -6.856 4.884 1.00 0.00 H new ATOM 0 HG11 VAL A 6 2.200 -7.194 7.334 1.00 0.00 H new ATOM 0 HG12 VAL A 6 3.727 -6.534 6.704 1.00 0.00 H new ATOM 0 HG13 VAL A 6 2.578 -5.468 7.546 1.00 0.00 H new ATOM 0 HG21 VAL A 6 0.094 -6.718 6.302 1.00 0.00 H new ATOM 0 HG22 VAL A 6 0.300 -4.952 6.377 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.029 -5.744 4.818 1.00 0.00 H new ATOM 83 N GLY A 7 1.442 -2.685 5.413 1.00 0.00 N ATOM 84 CA GLY A 7 1.208 -1.405 6.108 1.00 0.00 C ATOM 85 C GLY A 7 1.651 -0.181 5.293 1.00 0.00 C ATOM 86 O GLY A 7 1.891 -0.307 4.098 1.00 0.00 O ATOM 0 H GLY A 7 0.708 -2.912 4.742 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.147 -1.314 6.339 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.742 -1.413 7.058 1.00 0.00 H new ATOM 90 N LEU A 8 1.753 0.998 5.930 1.00 0.00 N ATOM 91 CA LEU A 8 2.146 2.335 5.407 1.00 0.00 C ATOM 92 C LEU A 8 1.285 2.915 4.262 1.00 0.00 C ATOM 93 O LEU A 8 0.839 4.056 4.361 1.00 0.00 O ATOM 94 CB LEU A 8 3.655 2.350 5.048 1.00 0.00 C ATOM 95 CG LEU A 8 4.503 3.531 5.556 1.00 0.00 C ATOM 96 CD1 LEU A 8 4.009 4.887 5.060 1.00 0.00 C ATOM 97 CD2 LEU A 8 4.599 3.549 7.082 1.00 0.00 C ATOM 0 H LEU A 8 1.542 1.053 6.927 1.00 0.00 H new ATOM 0 HA LEU A 8 1.944 3.018 6.233 1.00 0.00 H new ATOM 0 HB2 LEU A 8 4.099 1.431 5.429 1.00 0.00 H new ATOM 0 HB3 LEU A 8 3.741 2.319 3.962 1.00 0.00 H new ATOM 0 HG LEU A 8 5.496 3.368 5.136 1.00 0.00 H new ATOM 0 HD11 LEU A 8 4.651 5.675 5.455 1.00 0.00 H new ATOM 0 HD12 LEU A 8 4.037 4.908 3.971 1.00 0.00 H new ATOM 0 HD13 LEU A 8 2.986 5.048 5.400 1.00 0.00 H new ATOM 0 HD21 LEU A 8 5.206 4.398 7.398 1.00 0.00 H new ATOM 0 HD22 LEU A 8 3.600 3.638 7.508 1.00 0.00 H new ATOM 0 HD23 LEU A 8 5.060 2.624 7.428 1.00 0.00 H new ATOM 109 N ASP A 9 1.051 2.141 3.201 1.00 0.00 N ATOM 110 CA ASP A 9 0.096 2.409 2.121 1.00 0.00 C ATOM 111 C ASP A 9 -1.270 2.769 2.727 1.00 0.00 C ATOM 112 O ASP A 9 -1.862 1.954 3.427 1.00 0.00 O ATOM 113 CB ASP A 9 0.027 1.180 1.187 1.00 0.00 C ATOM 114 CG ASP A 9 0.298 1.524 -0.284 1.00 0.00 C ATOM 115 OD1 ASP A 9 -0.708 1.333 -1.011 1.00 0.00 O ATOM 0 H ASP A 9 1.549 1.262 3.063 1.00 0.00 H new ATOM 0 HA ASP A 9 0.418 3.259 1.520 1.00 0.00 H new ATOM 0 HB2 ASP A 9 0.752 0.438 1.520 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -0.959 0.722 1.271 1.00 0.00 H new ATOM 120 N SER A 10 -1.722 4.017 2.561 1.00 0.00 N ATOM 121 CA SER A 10 -2.511 4.736 3.588 1.00 0.00 C ATOM 122 C SER A 10 -3.897 4.169 3.944 1.00 0.00 C ATOM 123 O SER A 10 -4.508 4.626 4.906 1.00 0.00 O ATOM 124 CB SER A 10 -2.646 6.212 3.200 1.00 0.00 C ATOM 125 OG SER A 10 -1.371 6.758 2.920 1.00 0.00 O ATOM 0 H SER A 10 -1.556 4.563 1.716 1.00 0.00 H new ATOM 0 HA SER A 10 -1.930 4.596 4.500 1.00 0.00 H new ATOM 0 HB2 SER A 10 -3.292 6.309 2.327 1.00 0.00 H new ATOM 0 HB3 SER A 10 -3.119 6.768 4.010 1.00 0.00 H new ATOM 0 HG SER A 10 -1.466 7.701 2.671 1.00 0.00 H new ATOM 131 N VAL A 11 -4.369 3.163 3.205 1.00 0.00 N ATOM 132 CA VAL A 11 -5.336 2.141 3.650 1.00 0.00 C ATOM 133 C VAL A 11 -4.877 0.795 3.081 1.00 0.00 C ATOM 134 O VAL A 11 -4.537 -0.116 3.829 1.00 0.00 O ATOM 135 CB VAL A 11 -6.792 2.454 3.227 1.00 0.00 C ATOM 136 CG1 VAL A 11 -7.744 1.343 3.687 1.00 0.00 C ATOM 137 CG2 VAL A 11 -7.318 3.775 3.799 1.00 0.00 C ATOM 0 H VAL A 11 -4.079 3.027 2.237 1.00 0.00 H new ATOM 0 HA VAL A 11 -5.353 2.123 4.740 1.00 0.00 H new ATOM 0 HB VAL A 11 -6.765 2.528 2.140 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -8.761 1.585 3.379 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -7.443 0.397 3.237 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -7.705 1.257 4.773 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -8.343 3.934 3.464 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -7.294 3.735 4.888 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -6.692 4.597 3.452 1.00 0.00 H new ATOM 147 N SER A 12 -4.856 0.713 1.746 1.00 0.00 N ATOM 148 CA SER A 12 -4.301 -0.361 0.915 1.00 0.00 C ATOM 149 C SER A 12 -4.498 -0.002 -0.568 1.00 0.00 C ATOM 150 O SER A 12 -5.558 -0.280 -1.134 1.00 0.00 O ATOM 151 CB SER A 12 -4.947 -1.728 1.221 1.00 0.00 C ATOM 152 OG SER A 12 -6.351 -1.692 1.025 1.00 0.00 O ATOM 0 H SER A 12 -5.259 1.455 1.173 1.00 0.00 H new ATOM 0 HA SER A 12 -3.239 -0.452 1.144 1.00 0.00 H new ATOM 0 HB2 SER A 12 -4.508 -2.492 0.579 1.00 0.00 H new ATOM 0 HB3 SER A 12 -4.729 -2.013 2.250 1.00 0.00 H new ATOM 0 HG SER A 12 -6.555 -1.188 0.210 1.00 0.00 H new ATOM 158 N GLY A 13 -3.523 0.657 -1.199 1.00 0.00 N ATOM 159 CA GLY A 13 -3.431 0.716 -2.663 1.00 0.00 C ATOM 160 C GLY A 13 -2.733 -0.541 -3.175 1.00 0.00 C ATOM 161 O GLY A 13 -3.236 -1.237 -4.051 1.00 0.00 O ATOM 0 H GLY A 13 -2.780 1.162 -0.716 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -4.427 0.796 -3.099 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -2.877 1.604 -2.969 1.00 0.00 H new ATOM 165 N GLN A 14 -1.602 -0.851 -2.547 1.00 0.00 N ATOM 166 CA GLN A 14 -0.985 -2.169 -2.453 1.00 0.00 C ATOM 167 C GLN A 14 -0.442 -2.344 -1.016 1.00 0.00 C ATOM 168 O GLN A 14 -1.180 -2.784 -0.138 1.00 0.00 O ATOM 169 CB GLN A 14 0.066 -2.322 -3.579 1.00 0.00 C ATOM 170 CG GLN A 14 -0.399 -3.138 -4.796 1.00 0.00 C ATOM 171 CD GLN A 14 -0.152 -4.641 -4.668 1.00 0.00 C ATOM 172 OE1 GLN A 14 -1.007 -5.467 -4.930 1.00 0.00 O ATOM 173 NE2 GLN A 14 1.040 -5.077 -4.318 1.00 0.00 N ATOM 0 H GLN A 14 -1.057 -0.141 -2.058 1.00 0.00 H new ATOM 0 HA GLN A 14 -1.696 -2.979 -2.614 1.00 0.00 H new ATOM 0 HB2 GLN A 14 0.361 -1.329 -3.918 1.00 0.00 H new ATOM 0 HB3 GLN A 14 0.956 -2.794 -3.163 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.465 -2.967 -4.949 1.00 0.00 H new ATOM 0 HG3 GLN A 14 0.114 -2.770 -5.685 1.00 0.00 H new ATOM 0 HE21 GLN A 14 1.780 -4.412 -4.092 1.00 0.00 H new ATOM 0 HE22 GLN A 14 1.224 -6.079 -4.273 1.00 0.00 H new ATOM 182 N TYR A 15 0.815 -1.969 -0.764 1.00 0.00 N ATOM 183 CA TYR A 15 1.695 -2.553 0.250 1.00 0.00 C ATOM 184 C TYR A 15 2.951 -1.674 0.470 1.00 0.00 C ATOM 185 O TYR A 15 3.836 -1.646 -0.374 1.00 0.00 O ATOM 186 CB TYR A 15 2.087 -3.958 -0.269 1.00 0.00 C ATOM 187 CG TYR A 15 1.152 -5.120 0.024 1.00 0.00 C ATOM 188 CD1 TYR A 15 0.467 -5.236 1.250 1.00 0.00 C ATOM 189 CD2 TYR A 15 1.006 -6.131 -0.949 1.00 0.00 C ATOM 190 CE1 TYR A 15 -0.396 -6.326 1.483 1.00 0.00 C ATOM 191 CE2 TYR A 15 0.151 -7.223 -0.724 1.00 0.00 C ATOM 192 CZ TYR A 15 -0.564 -7.311 0.490 1.00 0.00 C ATOM 193 OH TYR A 15 -1.404 -8.358 0.701 1.00 0.00 O ATOM 0 H TYR A 15 1.266 -1.217 -1.285 1.00 0.00 H new ATOM 0 HA TYR A 15 1.191 -2.617 1.214 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.207 -3.892 -1.350 1.00 0.00 H new ATOM 0 HB3 TYR A 15 3.065 -4.205 0.145 1.00 0.00 H new ATOM 0 HD1 TYR A 15 0.604 -4.486 2.015 1.00 0.00 H new ATOM 0 HD2 TYR A 15 1.557 -6.065 -1.876 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -0.927 -6.406 2.420 1.00 0.00 H new ATOM 0 HE2 TYR A 15 0.041 -7.991 -1.476 1.00 0.00 H new ATOM 0 HH TYR A 15 -1.402 -8.943 -0.086 1.00 0.00 H new ATOM 203 N TRP A 16 3.047 -0.947 1.594 1.00 0.00 N ATOM 204 CA TRP A 16 4.244 -0.239 2.113 1.00 0.00 C ATOM 205 C TRP A 16 4.815 0.896 1.233 1.00 0.00 C ATOM 206 O TRP A 16 5.888 0.787 0.646 1.00 0.00 O ATOM 207 CB TRP A 16 5.257 -1.295 2.594 1.00 0.00 C ATOM 208 CG TRP A 16 6.386 -0.930 3.518 1.00 0.00 C ATOM 209 CD1 TRP A 16 7.698 -0.936 3.187 1.00 0.00 C ATOM 210 CD2 TRP A 16 6.348 -0.724 4.965 1.00 0.00 C ATOM 211 NE1 TRP A 16 8.466 -0.760 4.324 1.00 0.00 N ATOM 212 CE2 TRP A 16 7.682 -0.560 5.441 1.00 0.00 C ATOM 213 CE3 TRP A 16 5.327 -0.708 5.938 1.00 0.00 C ATOM 214 CZ2 TRP A 16 7.976 -0.300 6.790 1.00 0.00 C ATOM 215 CZ3 TRP A 16 5.605 -0.464 7.296 1.00 0.00 C ATOM 216 CH2 TRP A 16 6.927 -0.253 7.724 1.00 0.00 C ATOM 0 H TRP A 16 2.243 -0.826 2.210 1.00 0.00 H new ATOM 0 HA TRP A 16 3.933 0.363 2.967 1.00 0.00 H new ATOM 0 HB2 TRP A 16 4.686 -2.083 3.086 1.00 0.00 H new ATOM 0 HB3 TRP A 16 5.705 -1.735 1.703 1.00 0.00 H new ATOM 0 HD1 TRP A 16 8.087 -1.059 2.187 1.00 0.00 H new ATOM 0 HE1 TRP A 16 9.486 -0.776 4.335 1.00 0.00 H new ATOM 0 HE3 TRP A 16 4.306 -0.887 5.633 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 8.996 -0.138 7.106 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 4.798 -0.439 8.013 1.00 0.00 H new ATOM 0 HH2 TRP A 16 7.136 -0.056 8.765 1.00 0.00 H new ATOM 227 N ASP A 17 4.156 2.067 1.260 1.00 0.00 N ATOM 228 CA ASP A 17 4.635 3.390 0.771 1.00 0.00 C ATOM 229 C ASP A 17 5.900 3.944 1.492 1.00 0.00 C ATOM 230 O ASP A 17 6.156 5.150 1.546 1.00 0.00 O ATOM 231 CB ASP A 17 3.465 4.402 0.842 1.00 0.00 C ATOM 232 CG ASP A 17 2.612 4.416 -0.425 1.00 0.00 C ATOM 233 OD1 ASP A 17 3.187 4.537 -1.528 1.00 0.00 O ATOM 234 OD2 ASP A 17 1.381 4.254 -0.280 1.00 0.00 O ATOM 0 H ASP A 17 3.214 2.129 1.647 1.00 0.00 H new ATOM 0 HA ASP A 17 4.961 3.241 -0.258 1.00 0.00 H new ATOM 0 HB2 ASP A 17 2.833 4.159 1.696 1.00 0.00 H new ATOM 0 HB3 ASP A 17 3.866 5.401 1.015 1.00 0.00 H new ATOM 239 N GLN A 18 6.714 3.090 2.113 1.00 0.00 N ATOM 240 CA GLN A 18 7.905 3.515 2.842 1.00 0.00 C ATOM 241 C GLN A 18 9.036 3.943 1.893 1.00 0.00 C ATOM 242 O GLN A 18 9.354 3.278 0.913 1.00 0.00 O ATOM 243 CB GLN A 18 8.358 2.363 3.742 1.00 0.00 C ATOM 244 CG GLN A 18 9.460 2.720 4.749 1.00 0.00 C ATOM 245 CD GLN A 18 9.027 3.821 5.704 1.00 0.00 C ATOM 246 OE1 GLN A 18 9.403 4.977 5.539 1.00 0.00 O ATOM 247 NE2 GLN A 18 8.222 3.530 6.701 1.00 0.00 N ATOM 0 H GLN A 18 6.564 2.081 2.123 1.00 0.00 H new ATOM 0 HA GLN A 18 7.659 4.389 3.445 1.00 0.00 H new ATOM 0 HB2 GLN A 18 7.493 1.989 4.290 1.00 0.00 H new ATOM 0 HB3 GLN A 18 8.713 1.548 3.112 1.00 0.00 H new ATOM 0 HG2 GLN A 18 9.731 1.832 5.320 1.00 0.00 H new ATOM 0 HG3 GLN A 18 10.353 3.038 4.211 1.00 0.00 H new ATOM 0 HE21 GLN A 18 7.908 2.569 6.840 1.00 0.00 H new ATOM 0 HE22 GLN A 18 7.911 4.265 7.336 1.00 0.00 H new ATOM 256 N HIS A 19 9.746 5.010 2.266 1.00 0.00 N ATOM 257 CA HIS A 19 10.956 5.523 1.594 1.00 0.00 C ATOM 258 C HIS A 19 12.212 4.619 1.715 1.00 0.00 C ATOM 259 O HIS A 19 13.330 5.134 1.750 1.00 0.00 O ATOM 260 CB HIS A 19 11.203 6.972 2.064 1.00 0.00 C ATOM 261 CG HIS A 19 11.849 7.109 3.426 1.00 0.00 C ATOM 262 ND1 HIS A 19 11.313 6.741 4.648 1.00 0.00 N ATOM 263 CD2 HIS A 19 13.123 7.554 3.642 1.00 0.00 C ATOM 264 CE1 HIS A 19 12.254 6.952 5.587 1.00 0.00 C ATOM 265 NE2 HIS A 19 13.364 7.449 5.000 1.00 0.00 N ATOM 0 H HIS A 19 9.487 5.569 3.079 1.00 0.00 H new ATOM 0 HA HIS A 19 10.765 5.511 0.521 1.00 0.00 H new ATOM 0 HB2 HIS A 19 11.834 7.472 1.329 1.00 0.00 H new ATOM 0 HB3 HIS A 19 10.249 7.500 2.078 1.00 0.00 H new ATOM 0 HD1 HIS A 19 10.374 6.376 4.808 1.00 0.00 H new ATOM 0 HD2 HIS A 19 13.811 7.919 2.894 1.00 0.00 H new ATOM 0 HE1 HIS A 19 12.139 6.755 6.643 1.00 0.00 H new ATOM 274 N ALA A 20 12.044 3.302 1.839 1.00 0.00 N ATOM 275 CA ALA A 20 13.095 2.289 1.964 1.00 0.00 C ATOM 276 C ALA A 20 12.720 1.025 1.156 1.00 0.00 C ATOM 277 O ALA A 20 11.530 0.765 0.991 1.00 0.00 O ATOM 278 CB ALA A 20 13.274 1.970 3.455 1.00 0.00 C ATOM 0 H ALA A 20 11.112 2.887 1.856 1.00 0.00 H new ATOM 0 HA ALA A 20 14.036 2.661 1.559 1.00 0.00 H new ATOM 0 HB1 ALA A 20 14.053 1.217 3.575 1.00 0.00 H new ATOM 0 HB2 ALA A 20 13.560 2.876 3.989 1.00 0.00 H new ATOM 0 HB3 ALA A 20 12.336 1.590 3.861 1.00 0.00 H new ATOM 284 N PRO A 21 13.693 0.237 0.654 1.00 0.00 N ATOM 285 CA PRO A 21 13.421 -0.866 -0.277 1.00 0.00 C ATOM 286 C PRO A 21 12.812 -2.115 0.383 1.00 0.00 C ATOM 287 O PRO A 21 12.104 -2.865 -0.280 1.00 0.00 O ATOM 288 CB PRO A 21 14.782 -1.189 -0.908 1.00 0.00 C ATOM 289 CG PRO A 21 15.778 -0.810 0.188 1.00 0.00 C ATOM 290 CD PRO A 21 15.128 0.419 0.823 1.00 0.00 C ATOM 0 HA PRO A 21 12.667 -0.563 -1.004 1.00 0.00 H new ATOM 0 HB2 PRO A 21 14.861 -2.243 -1.176 1.00 0.00 H new ATOM 0 HB3 PRO A 21 14.949 -0.615 -1.819 1.00 0.00 H new ATOM 0 HG2 PRO A 21 15.912 -1.616 0.910 1.00 0.00 H new ATOM 0 HG3 PRO A 21 16.762 -0.582 -0.221 1.00 0.00 H new ATOM 0 HD2 PRO A 21 15.391 0.500 1.878 1.00 0.00 H new ATOM 0 HD3 PRO A 21 15.466 1.335 0.339 1.00 0.00 H new ATOM 298 N LEU A 22 13.102 -2.329 1.668 1.00 0.00 N ATOM 299 CA LEU A 22 12.585 -3.377 2.554 1.00 0.00 C ATOM 300 C LEU A 22 12.371 -2.784 3.963 1.00 0.00 C ATOM 301 O LEU A 22 12.570 -1.579 4.165 1.00 0.00 O ATOM 302 CB LEU A 22 13.531 -4.600 2.572 1.00 0.00 C ATOM 303 CG LEU A 22 13.498 -5.453 1.286 1.00 0.00 C ATOM 304 CD1 LEU A 22 14.731 -5.192 0.415 1.00 0.00 C ATOM 305 CD2 LEU A 22 13.479 -6.944 1.619 1.00 0.00 C ATOM 0 H LEU A 22 13.760 -1.723 2.158 1.00 0.00 H new ATOM 0 HA LEU A 22 11.625 -3.735 2.182 1.00 0.00 H new ATOM 0 HB2 LEU A 22 14.551 -4.252 2.736 1.00 0.00 H new ATOM 0 HB3 LEU A 22 13.270 -5.233 3.420 1.00 0.00 H new ATOM 0 HG LEU A 22 12.592 -5.172 0.749 1.00 0.00 H new ATOM 0 HD11 LEU A 22 14.679 -5.807 -0.483 1.00 0.00 H new ATOM 0 HD12 LEU A 22 14.761 -4.140 0.133 1.00 0.00 H new ATOM 0 HD13 LEU A 22 15.632 -5.443 0.975 1.00 0.00 H new ATOM 0 HD21 LEU A 22 13.456 -7.523 0.696 1.00 0.00 H new ATOM 0 HD22 LEU A 22 14.373 -7.202 2.186 1.00 0.00 H new ATOM 0 HD23 LEU A 22 12.594 -7.173 2.213 1.00 0.00 H new