USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 189 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 11 HIS : no HD1:sc= -1.25 K(o=-2.6,f=-4.9!) USER MOD Set 1.2: A 14 LYS NZ :NH3+ -168:sc= -0.533 (180deg=-0.631) USER MOD Set 1.3: A 15 HIS :FLIP no HE2:sc= -0.809 F(o=-9.9!,f=-2.6) USER MOD Single : A 1 GLY N :NH3+ 169:sc= 1.02 (180deg=0.922) USER MOD Single : A 4 SER OG : rot 160:sc= -0.259 USER MOD Single : A 7 LYS NZ :NH3+ 149:sc= -1.33 (180deg=-2.14!) USER MOD Single : A 8 HIS : no HD1:sc= -0.113 X(o=-0.11,f=-0.54) USER MOD Single : A 18 HIS : no HE2:sc= -1.58 K(o=-1.6,f=-2.5) USER MOD Single : A 22 ASN : amide:sc= -0.196 X(o=-0.2,f=0) USER MOD Single : A 23 HIS : no HD1:sc= -1.86! C(o=-1.9!,f=-4!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 62.564 15.775 7.172 1.00 0.00 N ATOM 2 CA GLY A 1 63.917 15.599 6.677 1.00 0.00 C ATOM 3 C GLY A 1 63.949 15.399 5.174 1.00 0.00 C ATOM 4 O GLY A 1 64.686 14.553 4.667 1.00 0.00 O ATOM 0 H1 GLY A 1 62.565 15.722 8.211 1.00 0.00 H new ATOM 0 H2 GLY A 1 62.203 16.703 6.873 1.00 0.00 H new ATOM 0 H3 GLY A 1 61.954 15.026 6.788 1.00 0.00 H new ATOM 0 HA2 GLY A 1 64.516 16.471 6.940 1.00 0.00 H new ATOM 0 HA3 GLY A 1 64.374 14.739 7.167 1.00 0.00 H new ATOM 10 N TRP A 2 63.147 16.184 4.460 1.00 0.00 N ATOM 11 CA TRP A 2 63.091 16.088 3.003 1.00 0.00 C ATOM 12 C TRP A 2 62.495 17.364 2.410 1.00 0.00 C ATOM 13 O TRP A 2 63.105 18.003 1.552 1.00 0.00 O ATOM 14 CB TRP A 2 62.253 14.866 2.591 1.00 0.00 C ATOM 15 CG TRP A 2 61.044 14.761 3.468 1.00 0.00 C ATOM 16 CD1 TRP A 2 59.853 15.360 3.228 1.00 0.00 C ATOM 17 CD2 TRP A 2 60.887 14.020 4.714 1.00 0.00 C ATOM 18 NE1 TRP A 2 58.973 15.038 4.248 1.00 0.00 N ATOM 19 CE2 TRP A 2 59.558 14.215 5.189 1.00 0.00 C ATOM 20 CE3 TRP A 2 61.758 13.202 5.478 1.00 0.00 C ATOM 21 CZ2 TRP A 2 59.106 13.621 6.380 1.00 0.00 C ATOM 22 CZ3 TRP A 2 61.309 12.601 6.678 1.00 0.00 C ATOM 23 CH2 TRP A 2 59.985 12.812 7.128 1.00 0.00 C ATOM 0 H TRP A 2 62.530 16.890 4.863 1.00 0.00 H new ATOM 0 HA TRP A 2 64.104 15.968 2.618 1.00 0.00 H new ATOM 0 HB2 TRP A 2 61.950 14.956 1.548 1.00 0.00 H new ATOM 0 HB3 TRP A 2 62.852 13.959 2.672 1.00 0.00 H new ATOM 0 HD1 TRP A 2 59.626 15.987 2.379 1.00 0.00 H new ATOM 0 HE1 TRP A 2 58.009 15.369 4.298 1.00 0.00 H new ATOM 0 HE3 TRP A 2 62.771 13.037 5.142 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 58.094 13.783 6.719 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 61.980 11.979 7.252 1.00 0.00 H new ATOM 0 HH2 TRP A 2 59.647 12.353 8.045 1.00 0.00 H new ATOM 34 N GLY A 3 61.306 17.732 2.874 1.00 0.00 N ATOM 35 CA GLY A 3 60.648 18.931 2.386 1.00 0.00 C ATOM 36 C GLY A 3 60.407 18.882 0.891 1.00 0.00 C ATOM 37 O GLY A 3 60.345 19.917 0.228 1.00 0.00 O ATOM 0 H GLY A 3 60.783 17.218 3.583 1.00 0.00 H new ATOM 0 HA2 GLY A 3 59.696 19.057 2.902 1.00 0.00 H new ATOM 0 HA3 GLY A 3 61.258 19.802 2.626 1.00 0.00 H new ATOM 41 N SER A 4 60.271 17.672 0.355 1.00 0.00 N ATOM 42 CA SER A 4 60.034 17.497 -1.076 1.00 0.00 C ATOM 43 C SER A 4 58.921 18.426 -1.554 1.00 0.00 C ATOM 44 O SER A 4 58.107 18.895 -0.760 1.00 0.00 O ATOM 45 CB SER A 4 59.652 16.047 -1.369 1.00 0.00 C ATOM 46 OG SER A 4 59.675 15.831 -2.773 1.00 0.00 O ATOM 0 H SER A 4 60.320 16.802 0.886 1.00 0.00 H new ATOM 0 HA SER A 4 60.952 17.745 -1.609 1.00 0.00 H new ATOM 0 HB2 SER A 4 60.346 15.368 -0.873 1.00 0.00 H new ATOM 0 HB3 SER A 4 58.659 15.833 -0.973 1.00 0.00 H new ATOM 0 HG SER A 4 59.751 14.871 -2.955 1.00 0.00 H new ATOM 52 N ILE A 5 58.895 18.691 -2.858 1.00 0.00 N ATOM 53 CA ILE A 5 57.879 19.570 -3.431 1.00 0.00 C ATOM 54 C ILE A 5 56.520 18.870 -3.473 1.00 0.00 C ATOM 55 O ILE A 5 56.047 18.470 -4.537 1.00 0.00 O ATOM 56 CB ILE A 5 58.274 20.013 -4.864 1.00 0.00 C ATOM 57 CG1 ILE A 5 58.815 18.797 -5.641 1.00 0.00 C ATOM 58 CG2 ILE A 5 59.360 21.097 -4.791 1.00 0.00 C ATOM 59 CD1 ILE A 5 58.932 19.116 -7.140 1.00 0.00 C ATOM 0 H ILE A 5 59.560 18.313 -3.533 1.00 0.00 H new ATOM 0 HA ILE A 5 57.809 20.452 -2.794 1.00 0.00 H new ATOM 0 HB ILE A 5 57.398 20.415 -5.373 1.00 0.00 H new ATOM 0 HG12 ILE A 5 59.791 18.513 -5.248 1.00 0.00 H new ATOM 0 HG13 ILE A 5 58.153 17.943 -5.497 1.00 0.00 H new ATOM 0 HG21 ILE A 5 59.635 21.405 -5.800 1.00 0.00 H new ATOM 0 HG22 ILE A 5 58.979 21.957 -4.240 1.00 0.00 H new ATOM 0 HG23 ILE A 5 60.238 20.699 -4.282 1.00 0.00 H new ATOM 0 HD11 ILE A 5 59.316 18.244 -7.669 1.00 0.00 H new ATOM 0 HD12 ILE A 5 57.950 19.376 -7.534 1.00 0.00 H new ATOM 0 HD13 ILE A 5 59.614 19.955 -7.281 1.00 0.00 H new ATOM 71 N PHE A 6 55.896 18.740 -2.308 1.00 0.00 N ATOM 72 CA PHE A 6 54.589 18.100 -2.218 1.00 0.00 C ATOM 73 C PHE A 6 54.612 16.722 -2.873 1.00 0.00 C ATOM 74 O PHE A 6 53.966 16.500 -3.897 1.00 0.00 O ATOM 75 CB PHE A 6 53.532 18.972 -2.895 1.00 0.00 C ATOM 76 CG PHE A 6 53.426 20.294 -2.166 1.00 0.00 C ATOM 77 CD1 PHE A 6 52.734 20.365 -0.937 1.00 0.00 C ATOM 78 CD2 PHE A 6 54.019 21.456 -2.711 1.00 0.00 C ATOM 79 CE1 PHE A 6 52.634 21.596 -0.254 1.00 0.00 C ATOM 80 CE2 PHE A 6 53.918 22.687 -2.026 1.00 0.00 C ATOM 81 CZ PHE A 6 53.226 22.756 -0.797 1.00 0.00 C ATOM 0 H PHE A 6 56.271 19.067 -1.418 1.00 0.00 H new ATOM 0 HA PHE A 6 54.341 17.980 -1.163 1.00 0.00 H new ATOM 0 HB2 PHE A 6 53.798 19.140 -3.939 1.00 0.00 H new ATOM 0 HB3 PHE A 6 52.568 18.463 -2.890 1.00 0.00 H new ATOM 0 HD1 PHE A 6 52.281 19.478 -0.520 1.00 0.00 H new ATOM 0 HD2 PHE A 6 54.549 21.402 -3.651 1.00 0.00 H new ATOM 0 HE1 PHE A 6 52.104 21.650 0.685 1.00 0.00 H new ATOM 0 HE2 PHE A 6 54.370 23.575 -2.442 1.00 0.00 H new ATOM 0 HZ PHE A 6 53.150 23.697 -0.272 1.00 0.00 H new ATOM 91 N LYS A 7 55.358 15.798 -2.270 1.00 0.00 N ATOM 92 CA LYS A 7 55.465 14.432 -2.792 1.00 0.00 C ATOM 93 C LYS A 7 55.534 13.432 -1.640 1.00 0.00 C ATOM 94 O LYS A 7 54.665 12.572 -1.499 1.00 0.00 O ATOM 95 CB LYS A 7 56.718 14.299 -3.667 1.00 0.00 C ATOM 96 CG LYS A 7 56.503 15.030 -4.996 1.00 0.00 C ATOM 97 CD LYS A 7 57.724 14.826 -5.898 1.00 0.00 C ATOM 98 CE LYS A 7 57.394 15.284 -7.323 1.00 0.00 C ATOM 99 NZ LYS A 7 56.606 16.548 -7.267 1.00 0.00 N ATOM 0 H LYS A 7 55.897 15.967 -1.421 1.00 0.00 H new ATOM 0 HA LYS A 7 54.583 14.219 -3.396 1.00 0.00 H new ATOM 0 HB2 LYS A 7 57.581 14.716 -3.148 1.00 0.00 H new ATOM 0 HB3 LYS A 7 56.934 13.247 -3.851 1.00 0.00 H new ATOM 0 HG2 LYS A 7 55.607 14.653 -5.489 1.00 0.00 H new ATOM 0 HG3 LYS A 7 56.345 16.093 -4.816 1.00 0.00 H new ATOM 0 HD2 LYS A 7 58.573 15.390 -5.511 1.00 0.00 H new ATOM 0 HD3 LYS A 7 58.015 13.775 -5.901 1.00 0.00 H new ATOM 0 HE2 LYS A 7 58.313 15.440 -7.889 1.00 0.00 H new ATOM 0 HE3 LYS A 7 56.827 14.512 -7.843 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 56.815 17.125 -8.107 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 55.591 16.323 -7.245 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 56.861 17.079 -6.410 1.00 0.00 H new ATOM 113 N HIS A 8 56.573 13.551 -0.818 1.00 0.00 N ATOM 114 CA HIS A 8 56.745 12.651 0.321 1.00 0.00 C ATOM 115 C HIS A 8 55.823 13.054 1.468 1.00 0.00 C ATOM 116 O HIS A 8 56.240 13.098 2.625 1.00 0.00 O ATOM 117 CB HIS A 8 58.198 12.686 0.795 1.00 0.00 C ATOM 118 CG HIS A 8 59.092 12.136 -0.282 1.00 0.00 C ATOM 119 ND1 HIS A 8 58.602 11.368 -1.328 1.00 0.00 N ATOM 120 CD2 HIS A 8 60.446 12.231 -0.490 1.00 0.00 C ATOM 121 CE1 HIS A 8 59.645 11.035 -2.110 1.00 0.00 C ATOM 122 NE2 HIS A 8 60.792 11.536 -1.645 1.00 0.00 N ATOM 0 H HIS A 8 57.304 14.256 -0.917 1.00 0.00 H new ATOM 0 HA HIS A 8 56.489 11.640 0.004 1.00 0.00 H new ATOM 0 HB2 HIS A 8 58.488 13.709 1.036 1.00 0.00 H new ATOM 0 HB3 HIS A 8 58.308 12.100 1.708 1.00 0.00 H new ATOM 0 HD2 HIS A 8 61.137 12.764 0.146 1.00 0.00 H new ATOM 0 HE1 HIS A 8 59.564 10.436 -3.005 1.00 0.00 H new ATOM 0 HE2 HIS A 8 61.722 11.432 -2.050 1.00 0.00 H new ATOM 130 N GLY A 9 54.569 13.345 1.140 1.00 0.00 N ATOM 131 CA GLY A 9 53.602 13.740 2.148 1.00 0.00 C ATOM 132 C GLY A 9 52.218 13.938 1.560 1.00 0.00 C ATOM 133 O GLY A 9 51.214 13.854 2.268 1.00 0.00 O ATOM 0 H GLY A 9 54.203 13.314 0.188 1.00 0.00 H new ATOM 0 HA2 GLY A 9 53.559 12.979 2.927 1.00 0.00 H new ATOM 0 HA3 GLY A 9 53.930 14.665 2.623 1.00 0.00 H new ATOM 137 N ARG A 10 52.168 14.201 0.254 1.00 0.00 N ATOM 138 CA ARG A 10 50.895 14.410 -0.446 1.00 0.00 C ATOM 139 C ARG A 10 50.480 13.127 -1.151 1.00 0.00 C ATOM 140 O ARG A 10 49.403 13.039 -1.737 1.00 0.00 O ATOM 141 CB ARG A 10 51.049 15.547 -1.468 1.00 0.00 C ATOM 142 CG ARG A 10 49.673 16.002 -1.973 1.00 0.00 C ATOM 143 CD ARG A 10 49.826 17.295 -2.780 1.00 0.00 C ATOM 144 NE ARG A 10 48.562 17.571 -3.520 1.00 0.00 N ATOM 145 CZ ARG A 10 47.512 18.006 -2.879 1.00 0.00 C ATOM 146 NH1 ARG A 10 46.339 17.487 -3.122 1.00 0.00 N ATOM 147 NH2 ARG A 10 47.634 18.959 -1.997 1.00 0.00 N ATOM 0 H ARG A 10 52.992 14.275 -0.342 1.00 0.00 H new ATOM 0 HA ARG A 10 50.125 14.682 0.276 1.00 0.00 H new ATOM 0 HB2 ARG A 10 51.572 16.387 -1.011 1.00 0.00 H new ATOM 0 HB3 ARG A 10 51.658 15.211 -2.307 1.00 0.00 H new ATOM 0 HG2 ARG A 10 49.226 15.225 -2.593 1.00 0.00 H new ATOM 0 HG3 ARG A 10 49.000 16.164 -1.131 1.00 0.00 H new ATOM 0 HD2 ARG A 10 50.059 18.126 -2.115 1.00 0.00 H new ATOM 0 HD3 ARG A 10 50.657 17.204 -3.479 1.00 0.00 H new ATOM 0 HE ARG A 10 48.518 17.420 -4.528 1.00 0.00 H new ATOM 0 HH11 ARG A 10 46.244 16.742 -3.812 1.00 0.00 H new ATOM 0 HH12 ARG A 10 45.518 17.826 -2.621 1.00 0.00 H new ATOM 0 HH21 ARG A 10 48.551 19.365 -1.808 1.00 0.00 H new ATOM 0 HH22 ARG A 10 46.813 19.299 -1.496 1.00 0.00 H new ATOM 161 N HIS A 11 51.348 12.126 -1.071 1.00 0.00 N ATOM 162 CA HIS A 11 51.085 10.826 -1.685 1.00 0.00 C ATOM 163 C HIS A 11 51.689 9.732 -0.858 1.00 0.00 C ATOM 164 O HIS A 11 52.737 9.913 -0.241 1.00 0.00 O ATOM 165 CB HIS A 11 51.629 10.782 -3.114 1.00 0.00 C ATOM 166 CG HIS A 11 51.195 9.504 -3.779 1.00 0.00 C ATOM 167 ND1 HIS A 11 51.789 8.285 -3.494 1.00 0.00 N ATOM 168 CD2 HIS A 11 50.230 9.241 -4.719 1.00 0.00 C ATOM 169 CE1 HIS A 11 51.183 7.352 -4.250 1.00 0.00 C ATOM 170 NE2 HIS A 11 50.224 7.881 -5.015 1.00 0.00 N ATOM 0 H HIS A 11 52.243 12.188 -0.586 1.00 0.00 H new ATOM 0 HA HIS A 11 50.006 10.676 -1.728 1.00 0.00 H new ATOM 0 HB2 HIS A 11 51.265 11.640 -3.679 1.00 0.00 H new ATOM 0 HB3 HIS A 11 52.717 10.847 -3.102 1.00 0.00 H new ATOM 0 HD2 HIS A 11 49.575 9.977 -5.161 1.00 0.00 H new ATOM 0 HE1 HIS A 11 51.440 6.303 -4.240 1.00 0.00 H new ATOM 0 HE2 HIS A 11 49.618 7.393 -5.674 1.00 0.00 H new ATOM 178 N ALA A 12 50.959 8.615 -0.840 1.00 0.00 N ATOM 179 CA ALA A 12 51.296 7.418 -0.073 1.00 0.00 C ATOM 180 C ALA A 12 51.082 7.681 1.386 1.00 0.00 C ATOM 181 O ALA A 12 50.528 6.861 2.112 1.00 0.00 O ATOM 182 CB ALA A 12 52.661 7.125 -0.208 1.00 0.00 C ATOM 0 H ALA A 12 50.095 8.517 -1.373 1.00 0.00 H new ATOM 0 HA ALA A 12 50.673 6.602 -0.439 1.00 0.00 H new ATOM 0 HB1 ALA A 12 52.900 6.231 0.368 1.00 0.00 H new ATOM 0 HB2 ALA A 12 52.894 6.953 -1.259 1.00 0.00 H new ATOM 0 HB3 ALA A 12 53.251 7.963 0.162 1.00 0.00 H new ATOM 188 N ALA A 13 51.300 8.964 1.751 1.00 0.00 N ATOM 189 CA ALA A 13 50.812 9.361 3.015 1.00 0.00 C ATOM 190 C ALA A 13 49.340 9.113 2.684 1.00 0.00 C ATOM 191 O ALA A 13 48.414 9.291 3.476 1.00 0.00 O ATOM 192 CB ALA A 13 51.098 10.829 3.307 1.00 0.00 C ATOM 0 H ALA A 13 51.783 9.676 1.203 1.00 0.00 H new ATOM 0 HA ALA A 13 51.222 8.864 3.894 1.00 0.00 H new ATOM 0 HB1 ALA A 13 50.704 11.088 4.290 1.00 0.00 H new ATOM 0 HB2 ALA A 13 52.174 11.000 3.291 1.00 0.00 H new ATOM 0 HB3 ALA A 13 50.620 11.450 2.549 1.00 0.00 H new ATOM 198 N LYS A 14 49.234 8.598 1.394 1.00 0.00 N ATOM 199 CA LYS A 14 47.977 8.187 0.775 1.00 0.00 C ATOM 200 C LYS A 14 47.961 6.699 0.470 1.00 0.00 C ATOM 201 O LYS A 14 48.844 5.969 0.866 1.00 0.00 O ATOM 202 CB LYS A 14 47.922 8.888 -0.565 1.00 0.00 C ATOM 203 CG LYS A 14 46.502 8.883 -1.198 1.00 0.00 C ATOM 204 CD LYS A 14 46.223 10.220 -1.900 1.00 0.00 C ATOM 205 CE LYS A 14 44.862 10.158 -2.596 1.00 0.00 C ATOM 206 NZ LYS A 14 44.904 9.136 -3.680 1.00 0.00 N ATOM 0 H LYS A 14 50.042 8.471 0.784 1.00 0.00 H new ATOM 0 HA LYS A 14 47.152 8.425 1.446 1.00 0.00 H new ATOM 0 HB2 LYS A 14 48.255 9.919 -0.443 1.00 0.00 H new ATOM 0 HB3 LYS A 14 48.620 8.406 -1.249 1.00 0.00 H new ATOM 0 HG2 LYS A 14 46.419 8.065 -1.914 1.00 0.00 H new ATOM 0 HG3 LYS A 14 45.753 8.708 -0.425 1.00 0.00 H new ATOM 0 HD2 LYS A 14 46.235 11.033 -1.174 1.00 0.00 H new ATOM 0 HD3 LYS A 14 47.006 10.431 -2.628 1.00 0.00 H new ATOM 0 HE2 LYS A 14 44.084 9.907 -1.875 1.00 0.00 H new ATOM 0 HE3 LYS A 14 44.609 11.134 -3.011 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 44.060 9.232 -4.281 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 45.758 9.277 -4.257 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 44.923 8.185 -3.260 1.00 0.00 H new ATOM 220 N HIS A 15 46.939 6.291 -0.293 1.00 0.00 N ATOM 221 CA HIS A 15 46.765 4.903 -0.733 1.00 0.00 C ATOM 222 C HIS A 15 47.233 3.914 0.319 1.00 0.00 C ATOM 223 O HIS A 15 47.465 2.747 0.017 1.00 0.00 O ATOM 224 CB HIS A 15 47.544 4.669 -2.029 1.00 0.00 C ATOM 225 CG HIS A 15 46.956 5.513 -3.127 1.00 0.00 C ATOM 226 ND1 HIS A 15 47.532 6.176 -4.182 1.00 0.00 N flip ATOM 227 CD2 HIS A 15 45.595 5.757 -3.222 1.00 0.00 C flip ATOM 228 CE1 HIS A 15 46.546 6.821 -4.923 1.00 0.00 C flip ATOM 229 NE2 HIS A 15 45.398 6.537 -4.301 1.00 0.00 N flip ATOM 0 H HIS A 15 46.206 6.919 -0.624 1.00 0.00 H new ATOM 0 HA HIS A 15 45.700 4.741 -0.899 1.00 0.00 H new ATOM 0 HB2 HIS A 15 48.595 4.921 -1.885 1.00 0.00 H new ATOM 0 HB3 HIS A 15 47.504 3.615 -2.305 1.00 0.00 H new ATOM 0 HD1 HIS A 15 48.530 6.193 -4.391 1.00 0.00 H new ATOM 0 HD2 HIS A 15 44.832 5.389 -2.552 1.00 0.00 H new ATOM 0 HE1 HIS A 15 46.680 7.422 -5.810 1.00 0.00 H new ATOM 237 N ILE A 16 47.359 4.398 1.546 1.00 0.00 N ATOM 238 CA ILE A 16 47.790 3.590 2.652 1.00 0.00 C ATOM 239 C ILE A 16 47.942 4.437 3.860 1.00 0.00 C ATOM 240 O ILE A 16 47.477 4.107 4.952 1.00 0.00 O ATOM 241 CB ILE A 16 49.091 2.790 2.340 1.00 0.00 C ATOM 242 CG1 ILE A 16 49.680 2.205 3.651 1.00 0.00 C ATOM 243 CG2 ILE A 16 50.141 3.707 1.653 1.00 0.00 C ATOM 244 CD1 ILE A 16 50.620 1.021 3.360 1.00 0.00 C ATOM 0 H ILE A 16 47.162 5.368 1.792 1.00 0.00 H new ATOM 0 HA ILE A 16 47.021 2.841 2.840 1.00 0.00 H new ATOM 0 HB ILE A 16 48.843 1.973 1.662 1.00 0.00 H new ATOM 0 HG12 ILE A 16 50.225 2.982 4.186 1.00 0.00 H new ATOM 0 HG13 ILE A 16 48.870 1.878 4.302 1.00 0.00 H new ATOM 0 HG21 ILE A 16 51.043 3.133 1.442 1.00 0.00 H new ATOM 0 HG22 ILE A 16 49.731 4.094 0.720 1.00 0.00 H new ATOM 0 HG23 ILE A 16 50.386 4.538 2.314 1.00 0.00 H new ATOM 0 HD11 ILE A 16 51.017 0.633 4.298 1.00 0.00 H new ATOM 0 HD12 ILE A 16 50.067 0.235 2.847 1.00 0.00 H new ATOM 0 HD13 ILE A 16 51.443 1.356 2.729 1.00 0.00 H new ATOM 256 N GLY A 17 48.493 5.563 3.626 1.00 0.00 N ATOM 257 CA GLY A 17 48.607 6.541 4.660 1.00 0.00 C ATOM 258 C GLY A 17 47.240 7.159 4.786 1.00 0.00 C ATOM 259 O GLY A 17 46.931 7.844 5.760 1.00 0.00 O ATOM 0 H GLY A 17 48.878 5.843 2.724 1.00 0.00 H new ATOM 0 HA2 GLY A 17 48.918 6.084 5.599 1.00 0.00 H new ATOM 0 HA3 GLY A 17 49.355 7.293 4.408 1.00 0.00 H new ATOM 263 N HIS A 18 46.389 6.866 3.771 1.00 0.00 N ATOM 264 CA HIS A 18 45.009 7.362 3.771 1.00 0.00 C ATOM 265 C HIS A 18 44.077 6.291 4.346 1.00 0.00 C ATOM 266 O HIS A 18 43.186 6.607 5.133 1.00 0.00 O ATOM 267 CB HIS A 18 44.561 7.741 2.334 1.00 0.00 C ATOM 268 CG HIS A 18 44.756 9.222 2.092 1.00 0.00 C ATOM 269 ND1 HIS A 18 45.647 9.980 2.835 1.00 0.00 N ATOM 270 CD2 HIS A 18 44.177 10.090 1.199 1.00 0.00 C ATOM 271 CE1 HIS A 18 45.580 11.245 2.381 1.00 0.00 C ATOM 272 NE2 HIS A 18 44.701 11.367 1.385 1.00 0.00 N ATOM 0 H HIS A 18 46.637 6.299 2.960 1.00 0.00 H new ATOM 0 HA HIS A 18 44.959 8.257 4.392 1.00 0.00 H new ATOM 0 HB2 HIS A 18 45.135 7.169 1.605 1.00 0.00 H new ATOM 0 HB3 HIS A 18 43.513 7.478 2.192 1.00 0.00 H new ATOM 0 HD1 HIS A 18 46.245 9.641 3.589 1.00 0.00 H new ATOM 0 HD2 HIS A 18 43.430 9.823 0.466 1.00 0.00 H new ATOM 0 HE1 HIS A 18 46.166 12.062 2.775 1.00 0.00 H new ATOM 280 N ALA A 19 44.278 5.024 3.952 1.00 0.00 N ATOM 281 CA ALA A 19 43.423 3.938 4.452 1.00 0.00 C ATOM 282 C ALA A 19 43.619 2.667 3.622 1.00 0.00 C ATOM 283 O ALA A 19 42.836 1.724 3.734 1.00 0.00 O ATOM 284 CB ALA A 19 41.943 4.371 4.408 1.00 0.00 C ATOM 0 H ALA A 19 45.008 4.731 3.303 1.00 0.00 H new ATOM 0 HA ALA A 19 43.705 3.724 5.483 1.00 0.00 H new ATOM 0 HB1 ALA A 19 41.316 3.561 4.780 1.00 0.00 H new ATOM 0 HB2 ALA A 19 41.803 5.254 5.032 1.00 0.00 H new ATOM 0 HB3 ALA A 19 41.663 4.605 3.381 1.00 0.00 H new ATOM 290 N ALA A 20 44.646 2.651 2.783 1.00 0.00 N ATOM 291 CA ALA A 20 44.901 1.489 1.937 1.00 0.00 C ATOM 292 C ALA A 20 43.683 1.229 1.062 1.00 0.00 C ATOM 293 O ALA A 20 43.592 0.211 0.377 1.00 0.00 O ATOM 294 CB ALA A 20 45.208 0.270 2.796 1.00 0.00 C ATOM 0 H ALA A 20 45.309 3.418 2.669 1.00 0.00 H new ATOM 0 HA ALA A 20 45.765 1.685 1.302 1.00 0.00 H new ATOM 0 HB1 ALA A 20 45.396 -0.590 2.153 1.00 0.00 H new ATOM 0 HB2 ALA A 20 46.090 0.467 3.406 1.00 0.00 H new ATOM 0 HB3 ALA A 20 44.358 0.059 3.445 1.00 0.00 H new ATOM 300 N VAL A 21 42.748 2.174 1.103 1.00 0.00 N ATOM 301 CA VAL A 21 41.513 2.094 0.330 1.00 0.00 C ATOM 302 C VAL A 21 41.061 3.506 -0.021 1.00 0.00 C ATOM 303 O VAL A 21 40.142 3.690 -0.815 1.00 0.00 O ATOM 304 CB VAL A 21 40.400 1.400 1.143 1.00 0.00 C ATOM 305 CG1 VAL A 21 39.143 1.230 0.274 1.00 0.00 C ATOM 306 CG2 VAL A 21 40.900 0.025 1.613 1.00 0.00 C ATOM 0 H VAL A 21 42.825 3.016 1.673 1.00 0.00 H new ATOM 0 HA VAL A 21 41.700 1.513 -0.573 1.00 0.00 H new ATOM 0 HB VAL A 21 40.148 2.012 2.009 1.00 0.00 H new ATOM 0 HG11 VAL A 21 38.362 0.739 0.855 1.00 0.00 H new ATOM 0 HG12 VAL A 21 38.791 2.209 -0.053 1.00 0.00 H new ATOM 0 HG13 VAL A 21 39.383 0.621 -0.598 1.00 0.00 H new ATOM 0 HG21 VAL A 21 40.117 -0.470 2.188 1.00 0.00 H new ATOM 0 HG22 VAL A 21 41.154 -0.585 0.746 1.00 0.00 H new ATOM 0 HG23 VAL A 21 41.784 0.153 2.238 1.00 0.00 H new ATOM 316 N ASN A 22 41.741 4.488 0.597 1.00 0.00 N ATOM 317 CA ASN A 22 41.474 5.926 0.405 1.00 0.00 C ATOM 318 C ASN A 22 40.684 6.487 1.585 1.00 0.00 C ATOM 319 O ASN A 22 40.919 7.615 2.017 1.00 0.00 O ATOM 320 CB ASN A 22 40.714 6.219 -0.903 1.00 0.00 C ATOM 321 CG ASN A 22 40.833 7.708 -1.248 1.00 0.00 C ATOM 322 OD1 ASN A 22 39.839 8.389 -1.404 1.00 0.00 O ATOM 323 ND2 ASN A 22 42.015 8.244 -1.373 1.00 0.00 N ATOM 0 H ASN A 22 42.501 4.304 1.252 1.00 0.00 H new ATOM 0 HA ASN A 22 42.446 6.415 0.342 1.00 0.00 H new ATOM 0 HB2 ASN A 22 41.120 5.614 -1.714 1.00 0.00 H new ATOM 0 HB3 ASN A 22 39.665 5.944 -0.795 1.00 0.00 H new ATOM 0 HD21 ASN A 22 42.104 9.234 -1.602 1.00 0.00 H new ATOM 0 HD22 ASN A 22 42.850 7.673 -1.242 1.00 0.00 H new ATOM 330 N HIS A 23 39.750 5.693 2.103 1.00 0.00 N ATOM 331 CA HIS A 23 38.932 6.126 3.233 1.00 0.00 C ATOM 332 C HIS A 23 38.083 4.970 3.763 1.00 0.00 C ATOM 333 O HIS A 23 38.119 3.863 3.225 1.00 0.00 O ATOM 334 CB HIS A 23 38.020 7.282 2.804 1.00 0.00 C ATOM 335 CG HIS A 23 37.351 7.877 4.011 1.00 0.00 C ATOM 336 ND1 HIS A 23 38.029 8.092 5.201 1.00 0.00 N ATOM 337 CD2 HIS A 23 36.067 8.311 4.228 1.00 0.00 C ATOM 338 CE1 HIS A 23 37.159 8.632 6.072 1.00 0.00 C ATOM 339 NE2 HIS A 23 35.948 8.788 5.530 1.00 0.00 N ATOM 0 H HIS A 23 39.542 4.754 1.762 1.00 0.00 H new ATOM 0 HA HIS A 23 39.596 6.462 4.029 1.00 0.00 H new ATOM 0 HB2 HIS A 23 38.603 8.044 2.287 1.00 0.00 H new ATOM 0 HB3 HIS A 23 37.269 6.923 2.100 1.00 0.00 H new ATOM 0 HD2 HIS A 23 35.270 8.286 3.499 1.00 0.00 H new ATOM 0 HE1 HIS A 23 37.409 8.906 7.086 1.00 0.00 H new ATOM 0 HE2 HIS A 23 35.115 9.174 5.975 1.00 0.00 H new ATOM 347 N TYR A 24 37.321 5.237 4.824 1.00 0.00 N ATOM 348 CA TYR A 24 36.458 4.222 5.435 1.00 0.00 C ATOM 349 C TYR A 24 37.163 2.869 5.526 1.00 0.00 C ATOM 350 O TYR A 24 36.516 1.822 5.537 1.00 0.00 O ATOM 351 CB TYR A 24 35.149 4.077 4.641 1.00 0.00 C ATOM 352 CG TYR A 24 35.446 3.933 3.165 1.00 0.00 C ATOM 353 CD1 TYR A 24 35.775 2.668 2.628 1.00 0.00 C ATOM 354 CD2 TYR A 24 35.393 5.065 2.321 1.00 0.00 C ATOM 355 CE1 TYR A 24 36.049 2.536 1.250 1.00 0.00 C ATOM 356 CE2 TYR A 24 35.670 4.932 0.944 1.00 0.00 C ATOM 357 CZ TYR A 24 35.998 3.669 0.407 1.00 0.00 C ATOM 358 OH TYR A 24 36.245 3.535 -0.944 1.00 0.00 O ATOM 0 H TYR A 24 37.283 6.149 5.280 1.00 0.00 H new ATOM 0 HA TYR A 24 36.228 4.555 6.447 1.00 0.00 H new ATOM 0 HB2 TYR A 24 34.595 3.207 4.994 1.00 0.00 H new ATOM 0 HB3 TYR A 24 34.515 4.948 4.809 1.00 0.00 H new ATOM 0 HD1 TYR A 24 35.817 1.802 3.272 1.00 0.00 H new ATOM 0 HD2 TYR A 24 35.140 6.032 2.730 1.00 0.00 H new ATOM 0 HE1 TYR A 24 36.298 1.569 0.839 1.00 0.00 H new ATOM 0 HE2 TYR A 24 35.631 5.798 0.300 1.00 0.00 H new ATOM 0 HH TYR A 24 36.169 4.410 -1.379 1.00 0.00 H new ATOM 368 N LEU A 25 38.489 2.896 5.599 1.00 0.00 N ATOM 369 CA LEU A 25 39.261 1.662 5.696 1.00 0.00 C ATOM 370 C LEU A 25 38.923 0.728 4.536 1.00 0.00 C ATOM 371 O LEU A 25 38.356 -0.346 4.736 1.00 0.00 O ATOM 372 CB LEU A 25 38.966 0.965 7.029 1.00 0.00 C ATOM 373 CG LEU A 25 38.943 1.997 8.164 1.00 0.00 C ATOM 374 CD1 LEU A 25 38.751 1.273 9.500 1.00 0.00 C ATOM 375 CD2 LEU A 25 40.263 2.782 8.188 1.00 0.00 C ATOM 0 H LEU A 25 39.048 3.749 5.593 1.00 0.00 H new ATOM 0 HA LEU A 25 40.321 1.910 5.647 1.00 0.00 H new ATOM 0 HB2 LEU A 25 38.007 0.449 6.975 1.00 0.00 H new ATOM 0 HB3 LEU A 25 39.724 0.208 7.229 1.00 0.00 H new ATOM 0 HG LEU A 25 38.120 2.694 8.001 1.00 0.00 H new ATOM 0 HD11 LEU A 25 38.734 2.002 10.310 1.00 0.00 H new ATOM 0 HD12 LEU A 25 37.809 0.725 9.485 1.00 0.00 H new ATOM 0 HD13 LEU A 25 39.574 0.575 9.657 1.00 0.00 H new ATOM 0 HD21 LEU A 25 40.237 3.512 8.997 1.00 0.00 H new ATOM 0 HD22 LEU A 25 41.093 2.093 8.347 1.00 0.00 H new ATOM 0 HD23 LEU A 25 40.397 3.298 7.237 1.00 0.00 H new TER 387 LEU A 25