USER MOD reduce.3.24.130724 H: found=0, std=0, add=255, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 250 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 HIS : no HE2:sc= -0.399 K(o=-0.4,f=-2.9!) USER MOD Single : A 1 HIS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.0256 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 HIS : no HD1:sc=-0.00562 X(o=-0.0056,f=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -5.500 -15.282 9.732 1.00 0.00 N ATOM 2 CA HIS A 1 -6.049 -14.016 9.160 1.00 0.00 C ATOM 3 C HIS A 1 -5.004 -12.895 9.255 1.00 0.00 C ATOM 4 O HIS A 1 -4.448 -12.642 10.308 1.00 0.00 O ATOM 5 CB HIS A 1 -7.278 -13.684 10.014 1.00 0.00 C ATOM 6 CG HIS A 1 -8.446 -13.375 9.119 1.00 0.00 C ATOM 7 ND1 HIS A 1 -9.448 -14.300 8.863 1.00 0.00 N ATOM 8 CD2 HIS A 1 -8.787 -12.249 8.409 1.00 0.00 C ATOM 9 CE1 HIS A 1 -10.334 -13.719 8.033 1.00 0.00 C ATOM 10 NE2 HIS A 1 -9.978 -12.469 7.724 1.00 0.00 N ATOM 0 H1 HIS A 1 -6.216 -16.033 9.662 1.00 0.00 H new ATOM 0 H2 HIS A 1 -4.650 -15.563 9.202 1.00 0.00 H new ATOM 0 H3 HIS A 1 -5.251 -15.132 10.731 1.00 0.00 H new ATOM 0 HA HIS A 1 -6.308 -14.120 8.106 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -7.518 -14.524 10.665 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -7.066 -12.831 10.659 1.00 0.00 H new ATOM 0 HD1 HIS A 1 -9.503 -15.248 9.236 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -8.217 -11.332 8.386 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -11.225 -14.204 7.662 1.00 0.00 H new ATOM 17 N SER A 2 -4.736 -12.227 8.161 1.00 0.00 N ATOM 18 CA SER A 2 -3.726 -11.122 8.173 1.00 0.00 C ATOM 19 C SER A 2 -4.410 -9.759 7.971 1.00 0.00 C ATOM 20 O SER A 2 -3.882 -8.884 7.311 1.00 0.00 O ATOM 21 CB SER A 2 -2.782 -11.434 7.006 1.00 0.00 C ATOM 22 OG SER A 2 -3.540 -11.857 5.876 1.00 0.00 O ATOM 0 H SER A 2 -5.174 -12.399 7.256 1.00 0.00 H new ATOM 0 HA SER A 2 -3.195 -11.063 9.123 1.00 0.00 H new ATOM 0 HB2 SER A 2 -2.196 -10.550 6.753 1.00 0.00 H new ATOM 0 HB3 SER A 2 -2.076 -12.213 7.295 1.00 0.00 H new ATOM 0 HG SER A 2 -2.934 -12.054 5.131 1.00 0.00 H new ATOM 28 N VAL A 3 -5.580 -9.577 8.545 1.00 0.00 N ATOM 29 CA VAL A 3 -6.322 -8.275 8.406 1.00 0.00 C ATOM 30 C VAL A 3 -6.472 -7.883 6.922 1.00 0.00 C ATOM 31 O VAL A 3 -6.357 -6.728 6.562 1.00 0.00 O ATOM 32 CB VAL A 3 -5.477 -7.236 9.168 1.00 0.00 C ATOM 33 CG1 VAL A 3 -6.284 -5.946 9.346 1.00 0.00 C ATOM 34 CG2 VAL A 3 -5.100 -7.780 10.551 1.00 0.00 C ATOM 0 H VAL A 3 -6.057 -10.280 9.109 1.00 0.00 H new ATOM 0 HA VAL A 3 -7.333 -8.343 8.808 1.00 0.00 H new ATOM 0 HB VAL A 3 -4.572 -7.032 8.596 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -5.684 -5.213 9.885 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -6.552 -5.547 8.368 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -7.191 -6.159 9.912 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -4.503 -7.039 11.083 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -6.006 -7.991 11.119 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -4.522 -8.697 10.436 1.00 0.00 H new ATOM 44 N SER A 4 -6.735 -8.839 6.062 1.00 0.00 N ATOM 45 CA SER A 4 -6.896 -8.518 4.608 1.00 0.00 C ATOM 46 C SER A 4 -8.376 -8.536 4.200 1.00 0.00 C ATOM 47 O SER A 4 -8.743 -8.042 3.150 1.00 0.00 O ATOM 48 CB SER A 4 -6.125 -9.612 3.868 1.00 0.00 C ATOM 49 OG SER A 4 -5.691 -9.110 2.608 1.00 0.00 O ATOM 0 H SER A 4 -6.845 -9.824 6.303 1.00 0.00 H new ATOM 0 HA SER A 4 -6.523 -7.521 4.374 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.268 -9.933 4.460 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.759 -10.487 3.725 1.00 0.00 H new ATOM 0 HG SER A 4 -5.195 -9.808 2.131 1.00 0.00 H new ATOM 55 N HIS A 5 -9.224 -9.098 5.022 1.00 0.00 N ATOM 56 CA HIS A 5 -10.682 -9.151 4.689 1.00 0.00 C ATOM 57 C HIS A 5 -11.481 -8.246 5.639 1.00 0.00 C ATOM 58 O HIS A 5 -12.575 -8.578 6.055 1.00 0.00 O ATOM 59 CB HIS A 5 -11.078 -10.618 4.881 1.00 0.00 C ATOM 60 CG HIS A 5 -10.742 -11.396 3.637 1.00 0.00 C ATOM 61 ND1 HIS A 5 -11.718 -11.850 2.764 1.00 0.00 N ATOM 62 CD2 HIS A 5 -9.544 -11.807 3.107 1.00 0.00 C ATOM 63 CE1 HIS A 5 -11.095 -12.501 1.763 1.00 0.00 C ATOM 64 NE2 HIS A 5 -9.770 -12.504 1.924 1.00 0.00 N ATOM 0 H HIS A 5 -8.970 -9.524 5.913 1.00 0.00 H new ATOM 0 HA HIS A 5 -10.887 -8.802 3.677 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -10.553 -11.038 5.739 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -12.145 -10.693 5.093 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -8.574 -11.618 3.542 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -11.605 -12.964 0.931 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -9.073 -12.927 1.311 1.00 0.00 H new ATOM 72 N ALA A 6 -10.944 -7.100 5.978 1.00 0.00 N ATOM 73 CA ALA A 6 -11.669 -6.165 6.894 1.00 0.00 C ATOM 74 C ALA A 6 -12.176 -4.948 6.108 1.00 0.00 C ATOM 75 O ALA A 6 -12.085 -3.823 6.563 1.00 0.00 O ATOM 76 CB ALA A 6 -10.629 -5.746 7.936 1.00 0.00 C ATOM 0 H ALA A 6 -10.033 -6.771 5.659 1.00 0.00 H new ATOM 0 HA ALA A 6 -12.541 -6.627 7.358 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -11.084 -5.057 8.648 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -10.268 -6.628 8.465 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -9.793 -5.254 7.438 1.00 0.00 H new ATOM 82 N ARG A 7 -12.710 -5.176 4.926 1.00 0.00 N ATOM 83 CA ARG A 7 -13.230 -4.054 4.079 1.00 0.00 C ATOM 84 C ARG A 7 -12.103 -3.062 3.745 1.00 0.00 C ATOM 85 O ARG A 7 -11.937 -2.059 4.414 1.00 0.00 O ATOM 86 CB ARG A 7 -14.331 -3.379 4.912 1.00 0.00 C ATOM 87 CG ARG A 7 -15.576 -3.164 4.045 1.00 0.00 C ATOM 88 CD ARG A 7 -15.277 -2.132 2.952 1.00 0.00 C ATOM 89 NE ARG A 7 -16.414 -2.242 1.993 1.00 0.00 N ATOM 90 CZ ARG A 7 -16.822 -1.187 1.340 1.00 0.00 C ATOM 91 NH1 ARG A 7 -17.616 -0.328 1.922 1.00 0.00 N ATOM 92 NH2 ARG A 7 -16.433 -0.993 0.106 1.00 0.00 N ATOM 0 H ARG A 7 -12.807 -6.102 4.510 1.00 0.00 H new ATOM 0 HA ARG A 7 -13.619 -4.413 3.126 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -14.579 -3.998 5.774 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -13.975 -2.424 5.297 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -15.883 -4.107 3.593 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -16.406 -2.822 4.663 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -15.207 -1.127 3.367 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -14.326 -2.341 2.462 1.00 0.00 H new ATOM 0 HE ARG A 7 -16.873 -3.141 1.847 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -17.916 -0.482 2.885 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -17.936 0.497 1.414 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -15.812 -1.665 -0.345 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -16.751 -0.170 -0.405 1.00 0.00 H new ATOM 106 N PRO A 8 -11.360 -3.379 2.708 1.00 0.00 N ATOM 107 CA PRO A 8 -10.238 -2.503 2.276 1.00 0.00 C ATOM 108 C PRO A 8 -10.777 -1.239 1.584 1.00 0.00 C ATOM 109 O PRO A 8 -11.966 -0.973 1.597 1.00 0.00 O ATOM 110 CB PRO A 8 -9.461 -3.377 1.291 1.00 0.00 C ATOM 111 CG PRO A 8 -10.460 -4.364 0.773 1.00 0.00 C ATOM 112 CD PRO A 8 -11.491 -4.568 1.854 1.00 0.00 C ATOM 0 HA PRO A 8 -9.623 -2.153 3.105 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -9.040 -2.780 0.482 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -8.628 -3.880 1.782 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -10.928 -3.994 -0.139 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -9.974 -5.307 0.522 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -12.495 -4.650 1.437 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -11.304 -5.484 2.415 1.00 0.00 H new ATOM 120 N ARG A 9 -9.915 -0.462 0.974 1.00 0.00 N ATOM 121 CA ARG A 9 -10.377 0.775 0.279 1.00 0.00 C ATOM 122 C ARG A 9 -9.605 0.972 -1.036 1.00 0.00 C ATOM 123 O ARG A 9 -8.605 0.323 -1.282 1.00 0.00 O ATOM 124 CB ARG A 9 -10.112 1.934 1.252 1.00 0.00 C ATOM 125 CG ARG A 9 -10.960 3.147 0.858 1.00 0.00 C ATOM 126 CD ARG A 9 -10.967 4.162 2.008 1.00 0.00 C ATOM 127 NE ARG A 9 -12.319 4.795 1.969 1.00 0.00 N ATOM 128 CZ ARG A 9 -12.773 5.433 3.017 1.00 0.00 C ATOM 129 NH1 ARG A 9 -13.237 4.764 4.039 1.00 0.00 N ATOM 130 NH2 ARG A 9 -12.761 6.741 3.039 1.00 0.00 N ATOM 0 H ARG A 9 -8.911 -0.633 0.929 1.00 0.00 H new ATOM 0 HA ARG A 9 -11.434 0.718 0.017 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -10.350 1.628 2.270 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -9.055 2.198 1.238 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -10.558 3.607 -0.045 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -11.979 2.833 0.630 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -10.790 3.672 2.966 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -10.181 4.906 1.880 1.00 0.00 H new ATOM 0 HE ARG A 9 -12.888 4.730 1.125 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -13.245 3.744 4.020 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -13.591 5.262 4.856 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -12.398 7.261 2.240 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -13.114 7.241 3.855 1.00 0.00 H new ATOM 144 N TRP A 10 -10.064 1.864 -1.879 1.00 0.00 N ATOM 145 CA TRP A 10 -9.360 2.114 -3.180 1.00 0.00 C ATOM 146 C TRP A 10 -7.937 2.621 -2.914 1.00 0.00 C ATOM 147 O TRP A 10 -6.967 2.000 -3.306 1.00 0.00 O ATOM 148 CB TRP A 10 -10.193 3.186 -3.899 1.00 0.00 C ATOM 149 CG TRP A 10 -11.463 2.589 -4.435 1.00 0.00 C ATOM 150 CD1 TRP A 10 -11.813 1.281 -4.359 1.00 0.00 C ATOM 151 CD2 TRP A 10 -12.555 3.261 -5.127 1.00 0.00 C ATOM 152 NE1 TRP A 10 -13.048 1.112 -4.957 1.00 0.00 N ATOM 153 CE2 TRP A 10 -13.546 2.303 -5.446 1.00 0.00 C ATOM 154 CE3 TRP A 10 -12.780 4.598 -5.503 1.00 0.00 C ATOM 155 CZ2 TRP A 10 -14.718 2.658 -6.117 1.00 0.00 C ATOM 156 CZ3 TRP A 10 -13.957 4.958 -6.179 1.00 0.00 C ATOM 157 CH2 TRP A 10 -14.924 3.991 -6.484 1.00 0.00 C ATOM 0 H TRP A 10 -10.897 2.432 -1.724 1.00 0.00 H new ATOM 0 HA TRP A 10 -9.272 1.209 -3.781 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -10.427 3.997 -3.209 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -9.614 3.619 -4.715 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -11.223 0.499 -3.905 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -13.532 0.217 -5.028 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -12.043 5.352 -5.270 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -15.460 1.908 -6.351 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -14.118 5.987 -6.466 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -15.828 4.275 -7.002 1.00 0.00 H new ATOM 168 N PHE A 11 -7.807 3.731 -2.225 1.00 0.00 N ATOM 169 CA PHE A 11 -6.443 4.263 -1.910 1.00 0.00 C ATOM 170 C PHE A 11 -5.739 3.340 -0.903 1.00 0.00 C ATOM 171 O PHE A 11 -4.534 3.377 -0.758 1.00 0.00 O ATOM 172 CB PHE A 11 -6.673 5.650 -1.302 1.00 0.00 C ATOM 173 CG PHE A 11 -5.408 6.468 -1.422 1.00 0.00 C ATOM 174 CD1 PHE A 11 -5.108 7.122 -2.624 1.00 0.00 C ATOM 175 CD2 PHE A 11 -4.534 6.568 -0.334 1.00 0.00 C ATOM 176 CE1 PHE A 11 -3.935 7.878 -2.735 1.00 0.00 C ATOM 177 CE2 PHE A 11 -3.360 7.324 -0.446 1.00 0.00 C ATOM 178 CZ PHE A 11 -3.061 7.978 -1.646 1.00 0.00 C ATOM 0 H PHE A 11 -8.583 4.289 -1.869 1.00 0.00 H new ATOM 0 HA PHE A 11 -5.809 4.316 -2.795 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -7.494 6.152 -1.815 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -6.961 5.557 -0.255 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -5.781 7.043 -3.465 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -4.764 6.062 0.592 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -3.704 8.384 -3.661 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -2.686 7.402 0.394 1.00 0.00 H new ATOM 0 HZ PHE A 11 -2.156 8.560 -1.732 1.00 0.00 H new ATOM 188 N TRP A 12 -6.488 2.506 -0.215 1.00 0.00 N ATOM 189 CA TRP A 12 -5.878 1.562 0.776 1.00 0.00 C ATOM 190 C TRP A 12 -4.792 0.725 0.104 1.00 0.00 C ATOM 191 O TRP A 12 -3.708 0.554 0.630 1.00 0.00 O ATOM 192 CB TRP A 12 -7.045 0.678 1.231 1.00 0.00 C ATOM 193 CG TRP A 12 -7.236 0.756 2.713 1.00 0.00 C ATOM 194 CD1 TRP A 12 -8.431 0.634 3.330 1.00 0.00 C ATOM 195 CD2 TRP A 12 -6.250 0.958 3.769 1.00 0.00 C ATOM 196 NE1 TRP A 12 -8.252 0.758 4.690 1.00 0.00 N ATOM 197 CE2 TRP A 12 -6.924 0.957 5.015 1.00 0.00 C ATOM 198 CE3 TRP A 12 -4.855 1.142 3.772 1.00 0.00 C ATOM 199 CZ2 TRP A 12 -6.239 1.133 6.217 1.00 0.00 C ATOM 200 CZ3 TRP A 12 -4.164 1.319 4.980 1.00 0.00 C ATOM 201 CH2 TRP A 12 -4.854 1.314 6.201 1.00 0.00 C ATOM 0 H TRP A 12 -7.502 2.440 -0.300 1.00 0.00 H new ATOM 0 HA TRP A 12 -5.403 2.076 1.612 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -7.960 0.990 0.727 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -6.857 -0.355 0.940 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -9.376 0.466 2.836 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -9.007 0.709 5.374 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -4.313 1.147 2.838 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -6.776 1.129 7.154 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -3.093 1.460 4.970 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -4.315 1.450 7.127 1.00 0.00 H new ATOM 212 N PHE A 13 -5.074 0.227 -1.069 1.00 0.00 N ATOM 213 CA PHE A 13 -4.055 -0.580 -1.809 1.00 0.00 C ATOM 214 C PHE A 13 -2.870 0.312 -2.169 1.00 0.00 C ATOM 215 O PHE A 13 -1.728 -0.109 -2.136 1.00 0.00 O ATOM 216 CB PHE A 13 -4.764 -1.085 -3.068 1.00 0.00 C ATOM 217 CG PHE A 13 -5.342 -2.453 -2.801 1.00 0.00 C ATOM 218 CD1 PHE A 13 -4.566 -3.596 -3.025 1.00 0.00 C ATOM 219 CD2 PHE A 13 -6.653 -2.579 -2.326 1.00 0.00 C ATOM 220 CE1 PHE A 13 -5.101 -4.865 -2.777 1.00 0.00 C ATOM 221 CE2 PHE A 13 -7.189 -3.849 -2.077 1.00 0.00 C ATOM 222 CZ PHE A 13 -6.412 -4.992 -2.303 1.00 0.00 C ATOM 0 H PHE A 13 -5.966 0.343 -1.550 1.00 0.00 H new ATOM 0 HA PHE A 13 -3.670 -1.411 -1.219 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -5.556 -0.393 -3.356 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.062 -1.130 -3.901 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -3.554 -3.499 -3.389 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -7.251 -1.697 -2.152 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -4.502 -5.747 -2.951 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -8.200 -3.947 -1.711 1.00 0.00 H new ATOM 0 HZ PHE A 13 -6.824 -5.972 -2.112 1.00 0.00 H new ATOM 232 N SER A 14 -3.138 1.552 -2.481 1.00 0.00 N ATOM 233 CA SER A 14 -2.037 2.507 -2.815 1.00 0.00 C ATOM 234 C SER A 14 -1.193 2.755 -1.565 1.00 0.00 C ATOM 235 O SER A 14 0.009 2.922 -1.640 1.00 0.00 O ATOM 236 CB SER A 14 -2.725 3.797 -3.268 1.00 0.00 C ATOM 237 OG SER A 14 -3.644 3.504 -4.314 1.00 0.00 O ATOM 0 H SER A 14 -4.077 1.948 -2.520 1.00 0.00 H new ATOM 0 HA SER A 14 -1.376 2.125 -3.593 1.00 0.00 H new ATOM 0 HB2 SER A 14 -3.247 4.257 -2.429 1.00 0.00 H new ATOM 0 HB3 SER A 14 -1.982 4.516 -3.613 1.00 0.00 H new ATOM 0 HG SER A 14 -4.085 4.330 -4.602 1.00 0.00 H new ATOM 243 N LEU A 15 -1.819 2.756 -0.415 1.00 0.00 N ATOM 244 CA LEU A 15 -1.064 2.962 0.857 1.00 0.00 C ATOM 245 C LEU A 15 -0.116 1.776 1.077 1.00 0.00 C ATOM 246 O LEU A 15 1.024 1.943 1.464 1.00 0.00 O ATOM 247 CB LEU A 15 -2.133 3.017 1.954 1.00 0.00 C ATOM 248 CG LEU A 15 -1.577 3.737 3.185 1.00 0.00 C ATOM 249 CD1 LEU A 15 -2.719 4.438 3.924 1.00 0.00 C ATOM 250 CD2 LEU A 15 -0.915 2.718 4.118 1.00 0.00 C ATOM 0 H LEU A 15 -2.824 2.622 -0.303 1.00 0.00 H new ATOM 0 HA LEU A 15 -0.458 3.868 0.849 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -3.018 3.537 1.586 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -2.444 2.007 2.222 1.00 0.00 H new ATOM 0 HG LEU A 15 -0.839 4.475 2.872 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -2.324 4.951 4.801 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -3.190 5.163 3.261 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -3.457 3.700 4.237 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.519 3.231 4.995 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -1.652 1.979 4.432 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -0.102 2.218 3.592 1.00 0.00 H new ATOM 262 N LEU A 16 -0.586 0.579 0.809 1.00 0.00 N ATOM 263 CA LEU A 16 0.276 -0.633 0.975 1.00 0.00 C ATOM 264 C LEU A 16 1.412 -0.606 -0.049 1.00 0.00 C ATOM 265 O LEU A 16 2.542 -0.944 0.250 1.00 0.00 O ATOM 266 CB LEU A 16 -0.660 -1.822 0.727 1.00 0.00 C ATOM 267 CG LEU A 16 -0.108 -3.071 1.419 1.00 0.00 C ATOM 268 CD1 LEU A 16 -1.269 -3.983 1.824 1.00 0.00 C ATOM 269 CD2 LEU A 16 0.819 -3.823 0.459 1.00 0.00 C ATOM 0 H LEU A 16 -1.533 0.391 0.481 1.00 0.00 H new ATOM 0 HA LEU A 16 0.740 -0.688 1.960 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.657 -1.596 1.105 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -0.758 -2.002 -0.344 1.00 0.00 H new ATOM 0 HG LEU A 16 0.452 -2.776 2.306 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.878 -4.873 2.317 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.929 -3.450 2.508 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.828 -4.277 0.936 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.211 -4.712 0.953 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.261 -4.118 -0.429 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.646 -3.175 0.169 1.00 0.00 H new ATOM 281 N LEU A 17 1.116 -0.183 -1.248 1.00 0.00 N ATOM 282 CA LEU A 17 2.171 -0.100 -2.305 1.00 0.00 C ATOM 283 C LEU A 17 3.237 0.916 -1.881 1.00 0.00 C ATOM 284 O LEU A 17 4.412 0.756 -2.154 1.00 0.00 O ATOM 285 CB LEU A 17 1.444 0.365 -3.572 1.00 0.00 C ATOM 286 CG LEU A 17 1.947 -0.436 -4.775 1.00 0.00 C ATOM 287 CD1 LEU A 17 1.215 -1.778 -4.842 1.00 0.00 C ATOM 288 CD2 LEU A 17 1.680 0.351 -6.061 1.00 0.00 C ATOM 0 H LEU A 17 0.185 0.111 -1.545 1.00 0.00 H new ATOM 0 HA LEU A 17 2.677 -1.052 -2.469 1.00 0.00 H new ATOM 0 HB2 LEU A 17 0.369 0.230 -3.457 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.617 1.429 -3.733 1.00 0.00 H new ATOM 0 HG LEU A 17 3.018 -0.611 -4.669 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.575 -2.346 -5.700 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.404 -2.341 -3.928 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.144 -1.604 -4.946 1.00 0.00 H new ATOM 0 HD21 LEU A 17 2.038 -0.220 -6.918 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.609 0.527 -6.164 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.202 1.307 -6.018 1.00 0.00 H new ATOM 300 N LEU A 18 2.823 1.944 -1.190 1.00 0.00 N ATOM 301 CA LEU A 18 3.788 2.977 -0.709 1.00 0.00 C ATOM 302 C LEU A 18 4.627 2.403 0.435 1.00 0.00 C ATOM 303 O LEU A 18 5.807 2.675 0.550 1.00 0.00 O ATOM 304 CB LEU A 18 2.925 4.143 -0.216 1.00 0.00 C ATOM 305 CG LEU A 18 3.751 5.432 -0.226 1.00 0.00 C ATOM 306 CD1 LEU A 18 3.710 6.057 -1.621 1.00 0.00 C ATOM 307 CD2 LEU A 18 3.167 6.417 0.790 1.00 0.00 C ATOM 0 H LEU A 18 1.850 2.114 -0.936 1.00 0.00 H new ATOM 0 HA LEU A 18 4.479 3.296 -1.489 1.00 0.00 H new ATOM 0 HB2 LEU A 18 2.049 4.256 -0.854 1.00 0.00 H new ATOM 0 HB3 LEU A 18 2.562 3.940 0.791 1.00 0.00 H new ATOM 0 HG LEU A 18 4.784 5.203 0.038 1.00 0.00 H new ATOM 0 HD11 LEU A 18 4.299 6.974 -1.626 1.00 0.00 H new ATOM 0 HD12 LEU A 18 4.124 5.356 -2.346 1.00 0.00 H new ATOM 0 HD13 LEU A 18 2.678 6.286 -1.887 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.754 7.336 0.785 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.135 6.644 0.525 1.00 0.00 H new ATOM 0 HD23 LEU A 18 3.197 5.973 1.785 1.00 0.00 H new ATOM 319 N ALA A 19 4.020 1.599 1.270 1.00 0.00 N ATOM 320 CA ALA A 19 4.767 0.979 2.408 1.00 0.00 C ATOM 321 C ALA A 19 5.915 0.118 1.866 1.00 0.00 C ATOM 322 O ALA A 19 7.018 0.142 2.380 1.00 0.00 O ATOM 323 CB ALA A 19 3.741 0.111 3.140 1.00 0.00 C ATOM 0 H ALA A 19 3.034 1.344 1.213 1.00 0.00 H new ATOM 0 HA ALA A 19 5.207 1.724 3.071 1.00 0.00 H new ATOM 0 HB1 ALA A 19 4.218 -0.377 3.990 1.00 0.00 H new ATOM 0 HB2 ALA A 19 2.921 0.737 3.494 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.352 -0.645 2.458 1.00 0.00 H new ATOM 329 N ALA A 20 5.663 -0.628 0.815 1.00 0.00 N ATOM 330 CA ALA A 20 6.737 -1.479 0.218 1.00 0.00 C ATOM 331 C ALA A 20 7.840 -0.589 -0.368 1.00 0.00 C ATOM 332 O ALA A 20 9.015 -0.869 -0.220 1.00 0.00 O ATOM 333 CB ALA A 20 6.046 -2.281 -0.889 1.00 0.00 C ATOM 0 H ALA A 20 4.759 -0.683 0.346 1.00 0.00 H new ATOM 0 HA ALA A 20 7.207 -2.132 0.954 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.773 -2.931 -1.375 1.00 0.00 H new ATOM 0 HB2 ALA A 20 5.250 -2.887 -0.457 1.00 0.00 H new ATOM 0 HB3 ALA A 20 5.623 -1.597 -1.624 1.00 0.00 H new ATOM 339 N GLY A 21 7.466 0.490 -1.019 1.00 0.00 N ATOM 340 CA GLY A 21 8.484 1.413 -1.606 1.00 0.00 C ATOM 341 C GLY A 21 9.359 1.987 -0.485 1.00 0.00 C ATOM 342 O GLY A 21 10.562 2.097 -0.624 1.00 0.00 O ATOM 0 H GLY A 21 6.496 0.769 -1.167 1.00 0.00 H new ATOM 0 HA2 GLY A 21 9.102 0.879 -2.327 1.00 0.00 H new ATOM 0 HA3 GLY A 21 7.990 2.221 -2.146 1.00 0.00 H new ATOM 346 N VAL A 22 8.760 2.341 0.630 1.00 0.00 N ATOM 347 CA VAL A 22 9.556 2.897 1.771 1.00 0.00 C ATOM 348 C VAL A 22 10.550 1.840 2.276 1.00 0.00 C ATOM 349 O VAL A 22 11.684 2.148 2.591 1.00 0.00 O ATOM 350 CB VAL A 22 8.528 3.240 2.860 1.00 0.00 C ATOM 351 CG1 VAL A 22 9.250 3.727 4.121 1.00 0.00 C ATOM 352 CG2 VAL A 22 7.595 4.347 2.356 1.00 0.00 C ATOM 0 H VAL A 22 7.756 2.269 0.798 1.00 0.00 H new ATOM 0 HA VAL A 22 10.136 3.773 1.482 1.00 0.00 H new ATOM 0 HB VAL A 22 7.947 2.348 3.095 1.00 0.00 H new ATOM 0 HG11 VAL A 22 8.516 3.969 4.890 1.00 0.00 H new ATOM 0 HG12 VAL A 22 9.913 2.943 4.486 1.00 0.00 H new ATOM 0 HG13 VAL A 22 9.835 4.616 3.885 1.00 0.00 H new ATOM 0 HG21 VAL A 22 6.866 4.589 3.130 1.00 0.00 H new ATOM 0 HG22 VAL A 22 8.180 5.235 2.118 1.00 0.00 H new ATOM 0 HG23 VAL A 22 7.074 4.005 1.462 1.00 0.00 H new ATOM 362 N GLY A 23 10.133 0.594 2.342 1.00 0.00 N ATOM 363 CA GLY A 23 11.050 -0.489 2.811 1.00 0.00 C ATOM 364 C GLY A 23 12.272 -0.555 1.888 1.00 0.00 C ATOM 365 O GLY A 23 13.395 -0.678 2.339 1.00 0.00 O ATOM 0 H GLY A 23 9.195 0.284 2.090 1.00 0.00 H new ATOM 0 HA2 GLY A 23 11.365 -0.296 3.836 1.00 0.00 H new ATOM 0 HA3 GLY A 23 10.529 -1.447 2.813 1.00 0.00 H new ATOM 369 N ILE A 24 12.059 -0.459 0.597 1.00 0.00 N ATOM 370 CA ILE A 24 13.208 -0.499 -0.361 1.00 0.00 C ATOM 371 C ILE A 24 14.051 0.772 -0.206 1.00 0.00 C ATOM 372 O ILE A 24 15.260 0.733 -0.317 1.00 0.00 O ATOM 373 CB ILE A 24 12.577 -0.570 -1.759 1.00 0.00 C ATOM 374 CG1 ILE A 24 11.769 -1.866 -1.897 1.00 0.00 C ATOM 375 CG2 ILE A 24 13.677 -0.548 -2.825 1.00 0.00 C ATOM 376 CD1 ILE A 24 10.591 -1.635 -2.844 1.00 0.00 C ATOM 0 H ILE A 24 11.140 -0.355 0.166 1.00 0.00 H new ATOM 0 HA ILE A 24 13.868 -1.348 -0.183 1.00 0.00 H new ATOM 0 HB ILE A 24 11.919 0.288 -1.895 1.00 0.00 H new ATOM 0 HG12 ILE A 24 12.405 -2.665 -2.279 1.00 0.00 H new ATOM 0 HG13 ILE A 24 11.407 -2.187 -0.920 1.00 0.00 H new ATOM 0 HG21 ILE A 24 13.225 -0.599 -3.816 1.00 0.00 H new ATOM 0 HG22 ILE A 24 14.252 0.374 -2.735 1.00 0.00 H new ATOM 0 HG23 ILE A 24 14.338 -1.403 -2.684 1.00 0.00 H new ATOM 0 HD11 ILE A 24 10.017 -2.556 -2.942 1.00 0.00 H new ATOM 0 HD12 ILE A 24 9.951 -0.849 -2.443 1.00 0.00 H new ATOM 0 HD13 ILE A 24 10.965 -1.335 -3.823 1.00 0.00 H new ATOM 388 N TYR A 25 13.428 1.897 0.069 1.00 0.00 N ATOM 389 CA TYR A 25 14.213 3.157 0.255 1.00 0.00 C ATOM 390 C TYR A 25 15.144 3.010 1.467 1.00 0.00 C ATOM 391 O TYR A 25 16.192 3.622 1.533 1.00 0.00 O ATOM 392 CB TYR A 25 13.186 4.263 0.492 1.00 0.00 C ATOM 393 CG TYR A 25 13.817 5.598 0.174 1.00 0.00 C ATOM 394 CD1 TYR A 25 14.489 6.310 1.175 1.00 0.00 C ATOM 395 CD2 TYR A 25 13.733 6.121 -1.122 1.00 0.00 C ATOM 396 CE1 TYR A 25 15.075 7.546 0.881 1.00 0.00 C ATOM 397 CE2 TYR A 25 14.318 7.358 -1.415 1.00 0.00 C ATOM 398 CZ TYR A 25 14.989 8.071 -0.414 1.00 0.00 C ATOM 399 OH TYR A 25 15.565 9.290 -0.705 1.00 0.00 O ATOM 0 H TYR A 25 12.418 1.994 0.171 1.00 0.00 H new ATOM 0 HA TYR A 25 14.836 3.383 -0.610 1.00 0.00 H new ATOM 0 HB2 TYR A 25 12.309 4.103 -0.135 1.00 0.00 H new ATOM 0 HB3 TYR A 25 12.846 4.245 1.527 1.00 0.00 H new ATOM 0 HD1 TYR A 25 14.555 5.905 2.174 1.00 0.00 H new ATOM 0 HD2 TYR A 25 13.217 5.570 -1.895 1.00 0.00 H new ATOM 0 HE1 TYR A 25 15.594 8.095 1.653 1.00 0.00 H new ATOM 0 HE2 TYR A 25 14.252 7.763 -2.414 1.00 0.00 H new ATOM 0 HH TYR A 25 15.414 9.506 -1.649 1.00 0.00 H new ATOM 409 N LEU A 26 14.777 2.180 2.414 1.00 0.00 N ATOM 410 CA LEU A 26 15.652 1.961 3.603 1.00 0.00 C ATOM 411 C LEU A 26 16.789 0.996 3.227 1.00 0.00 C ATOM 412 O LEU A 26 17.800 0.924 3.899 1.00 0.00 O ATOM 413 CB LEU A 26 14.744 1.336 4.667 1.00 0.00 C ATOM 414 CG LEU A 26 13.751 2.384 5.179 1.00 0.00 C ATOM 415 CD1 LEU A 26 12.479 1.687 5.666 1.00 0.00 C ATOM 416 CD2 LEU A 26 14.381 3.161 6.339 1.00 0.00 C ATOM 0 H LEU A 26 13.908 1.646 2.412 1.00 0.00 H new ATOM 0 HA LEU A 26 16.108 2.883 3.963 1.00 0.00 H new ATOM 0 HB2 LEU A 26 14.206 0.486 4.246 1.00 0.00 H new ATOM 0 HB3 LEU A 26 15.344 0.956 5.493 1.00 0.00 H new ATOM 0 HG LEU A 26 13.502 3.073 4.372 1.00 0.00 H new ATOM 0 HD11 LEU A 26 11.772 2.433 6.030 1.00 0.00 H new ATOM 0 HD12 LEU A 26 12.029 1.133 4.842 1.00 0.00 H new ATOM 0 HD13 LEU A 26 12.728 0.998 6.473 1.00 0.00 H new ATOM 0 HD21 LEU A 26 13.675 3.907 6.704 1.00 0.00 H new ATOM 0 HD22 LEU A 26 14.630 2.472 7.146 1.00 0.00 H new ATOM 0 HD23 LEU A 26 15.288 3.658 5.994 1.00 0.00 H new ATOM 428 N LEU A 27 16.625 0.260 2.146 1.00 0.00 N ATOM 429 CA LEU A 27 17.682 -0.698 1.703 1.00 0.00 C ATOM 430 C LEU A 27 17.818 -0.683 0.164 1.00 0.00 C ATOM 431 O LEU A 27 17.707 -1.715 -0.471 1.00 0.00 O ATOM 432 CB LEU A 27 17.180 -2.062 2.179 1.00 0.00 C ATOM 433 CG LEU A 27 18.368 -3.011 2.365 1.00 0.00 C ATOM 434 CD1 LEU A 27 18.915 -2.876 3.787 1.00 0.00 C ATOM 435 CD2 LEU A 27 17.914 -4.453 2.128 1.00 0.00 C ATOM 0 H LEU A 27 15.796 0.287 1.552 1.00 0.00 H new ATOM 0 HA LEU A 27 18.664 -0.449 2.105 1.00 0.00 H new ATOM 0 HB2 LEU A 27 16.638 -1.954 3.118 1.00 0.00 H new ATOM 0 HB3 LEU A 27 16.480 -2.477 1.453 1.00 0.00 H new ATOM 0 HG LEU A 27 19.150 -2.754 1.650 1.00 0.00 H new ATOM 0 HD11 LEU A 27 19.760 -3.552 3.917 1.00 0.00 H new ATOM 0 HD12 LEU A 27 19.242 -1.850 3.955 1.00 0.00 H new ATOM 0 HD13 LEU A 27 18.133 -3.130 4.503 1.00 0.00 H new ATOM 0 HD21 LEU A 27 18.760 -5.127 2.261 1.00 0.00 H new ATOM 0 HD22 LEU A 27 17.130 -4.710 2.841 1.00 0.00 H new ATOM 0 HD23 LEU A 27 17.528 -4.551 1.113 1.00 0.00 H new ATOM 447 N PRO A 28 18.045 0.489 -0.396 1.00 0.00 N ATOM 448 CA PRO A 28 18.183 0.621 -1.861 1.00 0.00 C ATOM 449 C PRO A 28 19.651 0.481 -2.301 1.00 0.00 C ATOM 450 O PRO A 28 19.932 0.178 -3.445 1.00 0.00 O ATOM 451 CB PRO A 28 17.653 2.030 -2.123 1.00 0.00 C ATOM 452 CG PRO A 28 17.823 2.784 -0.830 1.00 0.00 C ATOM 453 CD PRO A 28 18.190 1.794 0.255 1.00 0.00 C ATOM 0 HA PRO A 28 17.649 -0.150 -2.416 1.00 0.00 H new ATOM 0 HB2 PRO A 28 18.205 2.511 -2.931 1.00 0.00 H new ATOM 0 HB3 PRO A 28 16.606 2.003 -2.424 1.00 0.00 H new ATOM 0 HG2 PRO A 28 18.601 3.541 -0.932 1.00 0.00 H new ATOM 0 HG3 PRO A 28 16.902 3.306 -0.571 1.00 0.00 H new ATOM 0 HD2 PRO A 28 19.208 1.952 0.612 1.00 0.00 H new ATOM 0 HD3 PRO A 28 17.531 1.885 1.119 1.00 0.00 H new ATOM 461 N ASN A 29 20.585 0.697 -1.405 1.00 0.00 N ATOM 462 CA ASN A 29 22.030 0.571 -1.776 1.00 0.00 C ATOM 463 C ASN A 29 22.573 -0.797 -1.344 1.00 0.00 C ATOM 464 O ASN A 29 23.419 -1.371 -2.001 1.00 0.00 O ATOM 465 CB ASN A 29 22.741 1.697 -1.019 1.00 0.00 C ATOM 466 CG ASN A 29 22.715 2.977 -1.860 1.00 0.00 C ATOM 467 OD1 ASN A 29 23.734 3.410 -2.358 1.00 0.00 O ATOM 468 ND2 ASN A 29 21.584 3.604 -2.038 1.00 0.00 N ATOM 0 H ASN A 29 20.409 0.955 -0.434 1.00 0.00 H new ATOM 0 HA ASN A 29 22.185 0.647 -2.852 1.00 0.00 H new ATOM 0 HB2 ASN A 29 22.252 1.870 -0.060 1.00 0.00 H new ATOM 0 HB3 ASN A 29 23.771 1.411 -0.805 1.00 0.00 H new ATOM 0 HD21 ASN A 29 21.556 4.458 -2.596 1.00 0.00 H new ATOM 0 HD22 ASN A 29 20.728 3.240 -1.620 1.00 0.00 H new ATOM 475 N ARG A 30 22.089 -1.321 -0.243 1.00 0.00 N ATOM 476 CA ARG A 30 22.568 -2.654 0.239 1.00 0.00 C ATOM 477 C ARG A 30 21.626 -3.764 -0.244 1.00 0.00 C ATOM 478 O ARG A 30 22.124 -4.807 -0.630 1.00 0.00 O ATOM 479 CB ARG A 30 22.546 -2.563 1.769 1.00 0.00 C ATOM 480 CG ARG A 30 23.536 -1.494 2.243 1.00 0.00 C ATOM 481 CD ARG A 30 23.738 -1.622 3.756 1.00 0.00 C ATOM 482 NE ARG A 30 24.079 -0.247 4.223 1.00 0.00 N ATOM 483 CZ ARG A 30 23.614 0.190 5.364 1.00 0.00 C ATOM 484 NH1 ARG A 30 24.249 -0.086 6.474 1.00 0.00 N ATOM 485 NH2 ARG A 30 22.517 0.902 5.395 1.00 0.00 N ATOM 486 OXT ARG A 30 20.422 -3.552 -0.216 1.00 0.00 O ATOM 0 H ARG A 30 21.380 -0.881 0.344 1.00 0.00 H new ATOM 0 HA ARG A 30 23.562 -2.892 -0.139 1.00 0.00 H new ATOM 0 HB2 ARG A 30 21.541 -2.318 2.113 1.00 0.00 H new ATOM 0 HB3 ARG A 30 22.805 -3.529 2.203 1.00 0.00 H new ATOM 0 HG2 ARG A 30 24.489 -1.611 1.727 1.00 0.00 H new ATOM 0 HG3 ARG A 30 23.160 -0.501 1.998 1.00 0.00 H new ATOM 0 HD2 ARG A 30 22.836 -1.991 4.244 1.00 0.00 H new ATOM 0 HD3 ARG A 30 24.537 -2.326 3.988 1.00 0.00 H new ATOM 0 HE ARG A 30 24.675 0.352 3.652 1.00 0.00 H new ATOM 0 HH11 ARG A 30 25.105 -0.641 6.448 1.00 0.00 H new ATOM 0 HH12 ARG A 30 23.889 0.254 7.366 1.00 0.00 H new ATOM 0 HH21 ARG A 30 22.024 1.117 4.528 1.00 0.00 H new ATOM 0 HH22 ARG A 30 22.155 1.242 6.286 1.00 0.00 H new TER 500 ARG A 30