USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 352 hydrogens (3 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 19 MET CE :methyl -174:sc= -7.03! (180deg=-7.38!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot -150:sc= -0.284! USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=-0.048) USER MOD Single : A 28 TYR OH : rot -15:sc= -3.32! USER MOD Single : A 31 ASN : amide:sc= -8.84! C(o=-8.8!,f=-20!) USER MOD Single : A 32 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 35 GLN : amide:sc= -0.0302 K(o=-0.03,f=-1.2) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.963 USER MOD Single : A 37 THR OG1 : rot -113:sc= 0.488 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= -0.207 K(o=-0.21,f=-0.81) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 50 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 5 2.248 -20.858 11.780 1.00 0.00 N ATOM 2 CA PHE A 5 3.106 -21.103 10.585 1.00 0.00 C ATOM 3 C PHE A 5 3.368 -19.789 9.844 1.00 0.00 C ATOM 4 O PHE A 5 2.780 -19.520 8.814 1.00 0.00 O ATOM 5 CB PHE A 5 2.302 -22.064 9.709 1.00 0.00 C ATOM 6 CG PHE A 5 3.064 -23.358 9.550 1.00 0.00 C ATOM 7 CD1 PHE A 5 4.058 -23.469 8.569 1.00 0.00 C ATOM 8 CD2 PHE A 5 2.776 -24.446 10.382 1.00 0.00 C ATOM 9 CE1 PHE A 5 4.763 -24.669 8.421 1.00 0.00 C ATOM 10 CE2 PHE A 5 3.482 -25.646 10.234 1.00 0.00 C ATOM 11 CZ PHE A 5 4.475 -25.757 9.253 1.00 0.00 C ATOM 0 HA PHE A 5 4.079 -21.515 10.852 1.00 0.00 H new ATOM 0 HB2 PHE A 5 1.328 -22.256 10.160 1.00 0.00 H new ATOM 0 HB3 PHE A 5 2.118 -21.616 8.733 1.00 0.00 H new ATOM 0 HD1 PHE A 5 4.280 -22.629 7.927 1.00 0.00 H new ATOM 0 HD2 PHE A 5 2.009 -24.360 11.138 1.00 0.00 H new ATOM 0 HE1 PHE A 5 5.529 -24.755 7.665 1.00 0.00 H new ATOM 0 HE2 PHE A 5 3.261 -26.486 10.876 1.00 0.00 H new ATOM 0 HZ PHE A 5 5.019 -26.683 9.138 1.00 0.00 H new ATOM 21 N GLU A 6 4.245 -18.971 10.358 1.00 0.00 N ATOM 22 CA GLU A 6 4.542 -17.675 9.681 1.00 0.00 C ATOM 23 C GLU A 6 3.247 -16.896 9.435 1.00 0.00 C ATOM 24 O GLU A 6 2.166 -17.358 9.741 1.00 0.00 O ATOM 25 CB GLU A 6 5.197 -18.062 8.355 1.00 0.00 C ATOM 26 CG GLU A 6 6.503 -17.282 8.185 1.00 0.00 C ATOM 27 CD GLU A 6 7.497 -18.121 7.378 1.00 0.00 C ATOM 28 OE1 GLU A 6 7.053 -18.876 6.529 1.00 0.00 O ATOM 29 OE2 GLU A 6 8.684 -17.995 7.624 1.00 0.00 O ATOM 0 H GLU A 6 4.769 -19.143 11.216 1.00 0.00 H new ATOM 0 HA GLU A 6 5.187 -17.034 10.282 1.00 0.00 H new ATOM 0 HB2 GLU A 6 5.395 -19.134 8.334 1.00 0.00 H new ATOM 0 HB3 GLU A 6 4.522 -17.847 7.527 1.00 0.00 H new ATOM 0 HG2 GLU A 6 6.311 -16.337 7.676 1.00 0.00 H new ATOM 0 HG3 GLU A 6 6.924 -17.039 9.161 1.00 0.00 H new ATOM 36 N ILE A 7 3.348 -15.719 8.882 1.00 0.00 N ATOM 37 CA ILE A 7 2.123 -14.912 8.615 1.00 0.00 C ATOM 38 C ILE A 7 1.355 -15.492 7.421 1.00 0.00 C ATOM 39 O ILE A 7 1.927 -16.177 6.595 1.00 0.00 O ATOM 40 CB ILE A 7 2.634 -13.508 8.293 1.00 0.00 C ATOM 41 CG1 ILE A 7 3.580 -13.574 7.092 1.00 0.00 C ATOM 42 CG2 ILE A 7 3.387 -12.949 9.502 1.00 0.00 C ATOM 43 CD1 ILE A 7 2.996 -12.755 5.939 1.00 0.00 C ATOM 0 H ILE A 7 4.226 -15.281 8.603 1.00 0.00 H new ATOM 0 HA ILE A 7 1.438 -14.911 9.463 1.00 0.00 H new ATOM 0 HB ILE A 7 1.790 -12.859 8.058 1.00 0.00 H new ATOM 0 HG12 ILE A 7 4.561 -13.187 7.367 1.00 0.00 H new ATOM 0 HG13 ILE A 7 3.721 -14.610 6.782 1.00 0.00 H new ATOM 0 HG21 ILE A 7 3.752 -11.948 9.272 1.00 0.00 H new ATOM 0 HG22 ILE A 7 2.716 -12.903 10.359 1.00 0.00 H new ATOM 0 HG23 ILE A 7 4.231 -13.597 9.737 1.00 0.00 H new ATOM 0 HD11 ILE A 7 3.669 -12.801 5.083 1.00 0.00 H new ATOM 0 HD12 ILE A 7 2.024 -13.162 5.659 1.00 0.00 H new ATOM 0 HD13 ILE A 7 2.878 -11.718 6.253 1.00 0.00 H new ATOM 55 N PRO A 8 0.077 -15.202 7.364 1.00 0.00 N ATOM 56 CA PRO A 8 -0.764 -15.710 6.253 1.00 0.00 C ATOM 57 C PRO A 8 -0.434 -14.970 4.952 1.00 0.00 C ATOM 58 O PRO A 8 0.481 -14.173 4.897 1.00 0.00 O ATOM 59 CB PRO A 8 -2.187 -15.401 6.707 1.00 0.00 C ATOM 60 CG PRO A 8 -2.050 -14.257 7.661 1.00 0.00 C ATOM 61 CD PRO A 8 -0.697 -14.387 8.313 1.00 0.00 C ATOM 0 HA PRO A 8 -0.609 -16.769 6.049 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -2.822 -15.136 5.862 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -2.643 -16.265 7.190 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -2.136 -13.305 7.137 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -2.843 -14.281 8.409 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -0.235 -13.413 8.472 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -0.768 -14.869 9.288 1.00 0.00 H new ATOM 69 N ASP A 9 -1.173 -15.228 3.908 1.00 0.00 N ATOM 70 CA ASP A 9 -0.900 -14.539 2.614 1.00 0.00 C ATOM 71 C ASP A 9 -2.189 -14.415 1.798 1.00 0.00 C ATOM 72 O ASP A 9 -2.222 -14.714 0.621 1.00 0.00 O ATOM 73 CB ASP A 9 0.108 -15.435 1.893 1.00 0.00 C ATOM 74 CG ASP A 9 0.464 -14.817 0.540 1.00 0.00 C ATOM 75 OD1 ASP A 9 0.277 -13.621 0.390 1.00 0.00 O ATOM 76 OD2 ASP A 9 0.917 -15.549 -0.324 1.00 0.00 O ATOM 0 H ASP A 9 -1.953 -15.885 3.894 1.00 0.00 H new ATOM 0 HA ASP A 9 -0.517 -13.528 2.757 1.00 0.00 H new ATOM 0 HB2 ASP A 9 1.006 -15.551 2.499 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -0.311 -16.431 1.751 1.00 0.00 H new ATOM 81 N ASP A 10 -3.252 -13.976 2.415 1.00 0.00 N ATOM 82 CA ASP A 10 -4.538 -13.834 1.674 1.00 0.00 C ATOM 83 C ASP A 10 -4.429 -12.714 0.636 1.00 0.00 C ATOM 84 O ASP A 10 -4.226 -12.958 -0.537 1.00 0.00 O ATOM 85 CB ASP A 10 -5.574 -13.478 2.741 1.00 0.00 C ATOM 86 CG ASP A 10 -6.372 -14.729 3.113 1.00 0.00 C ATOM 87 OD1 ASP A 10 -5.771 -15.786 3.208 1.00 0.00 O ATOM 88 OD2 ASP A 10 -7.572 -14.608 3.298 1.00 0.00 O ATOM 0 H ASP A 10 -3.286 -13.710 3.399 1.00 0.00 H new ATOM 0 HA ASP A 10 -4.806 -14.742 1.134 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -5.079 -13.074 3.624 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -6.244 -12.703 2.369 1.00 0.00 H new ATOM 93 N VAL A 11 -4.562 -11.486 1.059 1.00 0.00 N ATOM 94 CA VAL A 11 -4.465 -10.352 0.095 1.00 0.00 C ATOM 95 C VAL A 11 -3.522 -9.271 0.643 1.00 0.00 C ATOM 96 O VAL A 11 -3.490 -9.028 1.832 1.00 0.00 O ATOM 97 CB VAL A 11 -5.889 -9.810 -0.023 1.00 0.00 C ATOM 98 CG1 VAL A 11 -6.384 -9.371 1.357 1.00 0.00 C ATOM 99 CG2 VAL A 11 -5.903 -8.613 -0.975 1.00 0.00 C ATOM 0 H VAL A 11 -4.733 -11.219 2.028 1.00 0.00 H new ATOM 0 HA VAL A 11 -4.066 -10.663 -0.870 1.00 0.00 H new ATOM 0 HB VAL A 11 -6.543 -10.590 -0.412 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -7.400 -8.984 1.273 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -6.375 -10.224 2.035 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -5.730 -8.591 1.747 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -6.919 -8.227 -1.059 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -5.249 -7.832 -0.587 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -5.551 -8.926 -1.958 1.00 0.00 H new ATOM 109 N PRO A 12 -2.780 -8.653 -0.246 1.00 0.00 N ATOM 110 CA PRO A 12 -1.833 -7.590 0.171 1.00 0.00 C ATOM 111 C PRO A 12 -2.593 -6.317 0.559 1.00 0.00 C ATOM 112 O PRO A 12 -2.276 -5.667 1.535 1.00 0.00 O ATOM 113 CB PRO A 12 -0.981 -7.358 -1.074 1.00 0.00 C ATOM 114 CG PRO A 12 -1.840 -7.794 -2.218 1.00 0.00 C ATOM 115 CD PRO A 12 -2.749 -8.878 -1.700 1.00 0.00 C ATOM 0 HA PRO A 12 -1.238 -7.865 1.042 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -0.699 -6.309 -1.169 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -0.057 -7.934 -1.033 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -2.421 -6.957 -2.605 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -1.228 -8.165 -3.040 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.745 -8.806 -2.136 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.366 -9.869 -1.942 1.00 0.00 H new ATOM 123 N LEU A 13 -3.594 -5.961 -0.196 1.00 0.00 N ATOM 124 CA LEU A 13 -4.376 -4.733 0.129 1.00 0.00 C ATOM 125 C LEU A 13 -5.858 -4.948 -0.216 1.00 0.00 C ATOM 126 O LEU A 13 -6.177 -5.716 -1.102 1.00 0.00 O ATOM 127 CB LEU A 13 -3.769 -3.634 -0.744 1.00 0.00 C ATOM 128 CG LEU A 13 -2.435 -3.184 -0.139 1.00 0.00 C ATOM 129 CD1 LEU A 13 -1.290 -3.977 -0.772 1.00 0.00 C ATOM 130 CD2 LEU A 13 -2.227 -1.691 -0.409 1.00 0.00 C ATOM 0 H LEU A 13 -3.906 -6.467 -1.025 1.00 0.00 H new ATOM 0 HA LEU A 13 -4.331 -4.478 1.188 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -3.615 -4.003 -1.758 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.454 -2.789 -0.813 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.450 -3.362 0.936 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.342 -3.655 -0.340 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -1.434 -5.040 -0.580 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.277 -3.801 -1.848 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.278 -1.372 0.022 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.215 -1.514 -1.484 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.040 -1.123 0.043 1.00 0.00 H new ATOM 142 N PRO A 14 -6.722 -4.266 0.500 1.00 0.00 N ATOM 143 CA PRO A 14 -8.179 -4.404 0.257 1.00 0.00 C ATOM 144 C PRO A 14 -8.582 -3.722 -1.055 1.00 0.00 C ATOM 145 O PRO A 14 -7.748 -3.359 -1.860 1.00 0.00 O ATOM 146 CB PRO A 14 -8.814 -3.711 1.459 1.00 0.00 C ATOM 147 CG PRO A 14 -7.780 -2.744 1.943 1.00 0.00 C ATOM 148 CD PRO A 14 -6.432 -3.317 1.586 1.00 0.00 C ATOM 0 HA PRO A 14 -8.496 -5.442 0.157 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -9.733 -3.197 1.178 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -9.076 -4.430 2.236 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -7.919 -1.768 1.478 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -7.863 -2.599 3.020 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -5.741 -2.539 1.261 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -5.972 -3.816 2.439 1.00 0.00 H new ATOM 156 N ALA A 15 -9.858 -3.558 -1.280 1.00 0.00 N ATOM 157 CA ALA A 15 -10.321 -2.911 -2.543 1.00 0.00 C ATOM 158 C ALA A 15 -10.035 -1.406 -2.515 1.00 0.00 C ATOM 159 O ALA A 15 -9.673 -0.851 -1.498 1.00 0.00 O ATOM 160 CB ALA A 15 -11.826 -3.170 -2.590 1.00 0.00 C ATOM 0 H ALA A 15 -10.601 -3.844 -0.643 1.00 0.00 H new ATOM 0 HA ALA A 15 -9.808 -3.309 -3.419 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -12.244 -2.724 -3.493 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -12.010 -4.244 -2.597 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -12.299 -2.727 -1.714 1.00 0.00 H new ATOM 166 N GLY A 16 -10.199 -0.746 -3.629 1.00 0.00 N ATOM 167 CA GLY A 16 -9.940 0.722 -3.673 1.00 0.00 C ATOM 168 C GLY A 16 -8.448 0.996 -3.445 1.00 0.00 C ATOM 169 O GLY A 16 -8.051 2.114 -3.186 1.00 0.00 O ATOM 0 H GLY A 16 -10.501 -1.160 -4.511 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -10.250 1.126 -4.637 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -10.532 1.228 -2.910 1.00 0.00 H new ATOM 173 N TRP A 17 -7.620 -0.011 -3.530 1.00 0.00 N ATOM 174 CA TRP A 17 -6.163 0.205 -3.309 1.00 0.00 C ATOM 175 C TRP A 17 -5.372 -0.072 -4.589 1.00 0.00 C ATOM 176 O TRP A 17 -5.693 -0.968 -5.343 1.00 0.00 O ATOM 177 CB TRP A 17 -5.788 -0.803 -2.230 1.00 0.00 C ATOM 178 CG TRP A 17 -5.876 -0.143 -0.900 1.00 0.00 C ATOM 179 CD1 TRP A 17 -6.944 -0.192 -0.077 1.00 0.00 C ATOM 180 CD2 TRP A 17 -4.876 0.668 -0.234 1.00 0.00 C ATOM 181 NE1 TRP A 17 -6.661 0.542 1.065 1.00 0.00 N ATOM 182 CE2 TRP A 17 -5.392 1.091 1.013 1.00 0.00 C ATOM 183 CE3 TRP A 17 -3.580 1.072 -0.589 1.00 0.00 C ATOM 184 CZ2 TRP A 17 -4.641 1.889 1.879 1.00 0.00 C ATOM 185 CZ3 TRP A 17 -2.825 1.873 0.275 1.00 0.00 C ATOM 186 CH2 TRP A 17 -3.350 2.281 1.504 1.00 0.00 C ATOM 0 H TRP A 17 -7.890 -0.971 -3.743 1.00 0.00 H new ATOM 0 HA TRP A 17 -5.939 1.232 -3.021 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -6.457 -1.663 -2.269 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -4.778 -1.177 -2.399 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -7.867 -0.716 -0.275 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -7.307 0.662 1.845 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -3.162 0.763 -1.536 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -5.052 2.201 2.828 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -1.829 2.178 -0.010 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -2.760 2.899 2.165 1.00 0.00 H new ATOM 197 N GLU A 18 -4.338 0.686 -4.842 1.00 0.00 N ATOM 198 CA GLU A 18 -3.538 0.447 -6.077 1.00 0.00 C ATOM 199 C GLU A 18 -2.040 0.400 -5.767 1.00 0.00 C ATOM 200 O GLU A 18 -1.373 1.422 -5.759 1.00 0.00 O ATOM 201 CB GLU A 18 -3.833 1.636 -6.991 1.00 0.00 C ATOM 202 CG GLU A 18 -4.794 1.205 -8.098 1.00 0.00 C ATOM 203 CD GLU A 18 -6.220 1.155 -7.547 1.00 0.00 C ATOM 204 OE1 GLU A 18 -6.521 1.942 -6.665 1.00 0.00 O ATOM 205 OE2 GLU A 18 -6.988 0.331 -8.017 1.00 0.00 O ATOM 0 H GLU A 18 -4.015 1.453 -4.252 1.00 0.00 H new ATOM 0 HA GLU A 18 -3.800 -0.508 -6.533 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -4.269 2.452 -6.414 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -2.907 2.012 -7.426 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -4.740 1.904 -8.933 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -4.507 0.226 -8.482 1.00 0.00 H new ATOM 212 N MET A 19 -1.491 -0.766 -5.542 1.00 0.00 N ATOM 213 CA MET A 19 -0.033 -0.835 -5.282 1.00 0.00 C ATOM 214 C MET A 19 0.704 -0.497 -6.571 1.00 0.00 C ATOM 215 O MET A 19 0.520 -1.128 -7.593 1.00 0.00 O ATOM 216 CB MET A 19 0.287 -2.267 -4.859 1.00 0.00 C ATOM 217 CG MET A 19 -0.205 -3.266 -5.914 1.00 0.00 C ATOM 218 SD MET A 19 -0.808 -4.767 -5.098 1.00 0.00 S ATOM 219 CE MET A 19 -2.054 -3.984 -4.044 1.00 0.00 C ATOM 0 H MET A 19 -1.985 -1.658 -5.528 1.00 0.00 H new ATOM 0 HA MET A 19 0.270 -0.135 -4.503 1.00 0.00 H new ATOM 0 HB2 MET A 19 1.362 -2.379 -4.719 1.00 0.00 H new ATOM 0 HB3 MET A 19 -0.184 -2.482 -3.900 1.00 0.00 H new ATOM 0 HG2 MET A 19 -1.001 -2.819 -6.509 1.00 0.00 H new ATOM 0 HG3 MET A 19 0.605 -3.514 -6.600 1.00 0.00 H new ATOM 0 HE1 MET A 19 -2.480 -4.727 -3.370 1.00 0.00 H new ATOM 0 HE2 MET A 19 -1.589 -3.189 -3.460 1.00 0.00 H new ATOM 0 HE3 MET A 19 -2.844 -3.563 -4.666 1.00 0.00 H new ATOM 229 N ALA A 20 1.525 0.494 -6.527 1.00 0.00 N ATOM 230 CA ALA A 20 2.280 0.898 -7.737 1.00 0.00 C ATOM 231 C ALA A 20 3.542 1.621 -7.270 1.00 0.00 C ATOM 232 O ALA A 20 4.041 1.325 -6.201 1.00 0.00 O ATOM 233 CB ALA A 20 1.314 1.808 -8.506 1.00 0.00 C ATOM 0 H ALA A 20 1.713 1.054 -5.695 1.00 0.00 H new ATOM 0 HA ALA A 20 2.603 0.078 -8.378 1.00 0.00 H new ATOM 0 HB1 ALA A 20 1.793 2.156 -9.422 1.00 0.00 H new ATOM 0 HB2 ALA A 20 0.411 1.251 -8.757 1.00 0.00 H new ATOM 0 HB3 ALA A 20 1.051 2.665 -7.886 1.00 0.00 H new ATOM 239 N LYS A 21 4.086 2.544 -8.020 1.00 0.00 N ATOM 240 CA LYS A 21 5.326 3.211 -7.527 1.00 0.00 C ATOM 241 C LYS A 21 5.220 4.730 -7.556 1.00 0.00 C ATOM 242 O LYS A 21 4.433 5.309 -8.280 1.00 0.00 O ATOM 243 CB LYS A 21 6.441 2.725 -8.452 1.00 0.00 C ATOM 244 CG LYS A 21 6.115 3.120 -9.894 1.00 0.00 C ATOM 245 CD LYS A 21 7.379 3.006 -10.750 1.00 0.00 C ATOM 246 CE LYS A 21 7.143 1.994 -11.873 1.00 0.00 C ATOM 247 NZ LYS A 21 7.719 2.633 -13.090 1.00 0.00 N ATOM 0 H LYS A 21 3.738 2.858 -8.926 1.00 0.00 H new ATOM 0 HA LYS A 21 5.513 2.957 -6.484 1.00 0.00 H new ATOM 0 HB2 LYS A 21 7.394 3.160 -8.151 1.00 0.00 H new ATOM 0 HB3 LYS A 21 6.546 1.643 -8.375 1.00 0.00 H new ATOM 0 HG2 LYS A 21 5.333 2.473 -10.292 1.00 0.00 H new ATOM 0 HG3 LYS A 21 5.732 4.140 -9.926 1.00 0.00 H new ATOM 0 HD2 LYS A 21 7.636 3.978 -11.170 1.00 0.00 H new ATOM 0 HD3 LYS A 21 8.222 2.692 -10.134 1.00 0.00 H new ATOM 0 HE2 LYS A 21 7.630 1.043 -11.657 1.00 0.00 H new ATOM 0 HE3 LYS A 21 6.081 1.786 -12.001 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 7.596 2.000 -13.906 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 7.231 3.533 -13.274 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 8.732 2.813 -12.941 1.00 0.00 H new ATOM 261 N THR A 22 6.023 5.372 -6.750 1.00 0.00 N ATOM 262 CA THR A 22 6.003 6.862 -6.689 1.00 0.00 C ATOM 263 C THR A 22 7.421 7.416 -6.844 1.00 0.00 C ATOM 264 O THR A 22 8.315 6.741 -7.316 1.00 0.00 O ATOM 265 CB THR A 22 5.438 7.194 -5.302 1.00 0.00 C ATOM 266 OG1 THR A 22 5.537 8.593 -5.071 1.00 0.00 O ATOM 267 CG2 THR A 22 6.221 6.438 -4.220 1.00 0.00 C ATOM 0 H THR A 22 6.696 4.925 -6.127 1.00 0.00 H new ATOM 0 HA THR A 22 5.405 7.302 -7.487 1.00 0.00 H new ATOM 0 HB THR A 22 4.392 6.890 -5.262 1.00 0.00 H new ATOM 0 HG1 THR A 22 5.645 8.759 -4.111 1.00 0.00 H new ATOM 0 HG21 THR A 22 5.812 6.680 -3.239 1.00 0.00 H new ATOM 0 HG22 THR A 22 6.137 5.365 -4.393 1.00 0.00 H new ATOM 0 HG23 THR A 22 7.270 6.731 -4.258 1.00 0.00 H new ATOM 275 N SER A 23 7.631 8.640 -6.450 1.00 0.00 N ATOM 276 CA SER A 23 8.989 9.245 -6.573 1.00 0.00 C ATOM 277 C SER A 23 10.011 8.413 -5.793 1.00 0.00 C ATOM 278 O SER A 23 9.674 7.424 -5.173 1.00 0.00 O ATOM 279 CB SER A 23 8.857 10.640 -5.965 1.00 0.00 C ATOM 280 OG SER A 23 9.945 11.447 -6.393 1.00 0.00 O ATOM 0 H SER A 23 6.920 9.250 -6.047 1.00 0.00 H new ATOM 0 HA SER A 23 9.333 9.282 -7.607 1.00 0.00 H new ATOM 0 HB2 SER A 23 7.913 11.093 -6.268 1.00 0.00 H new ATOM 0 HB3 SER A 23 8.844 10.575 -4.877 1.00 0.00 H new ATOM 0 HG SER A 23 9.860 12.343 -6.005 1.00 0.00 H new ATOM 286 N SER A 24 11.263 8.809 -5.830 1.00 0.00 N ATOM 287 CA SER A 24 12.354 8.064 -5.105 1.00 0.00 C ATOM 288 C SER A 24 12.679 6.750 -5.816 1.00 0.00 C ATOM 289 O SER A 24 13.812 6.478 -6.157 1.00 0.00 O ATOM 290 CB SER A 24 11.839 7.800 -3.683 1.00 0.00 C ATOM 291 OG SER A 24 12.867 8.091 -2.747 1.00 0.00 O ATOM 0 H SER A 24 11.584 9.632 -6.341 1.00 0.00 H new ATOM 0 HA SER A 24 13.274 8.648 -5.083 1.00 0.00 H new ATOM 0 HB2 SER A 24 10.963 8.417 -3.481 1.00 0.00 H new ATOM 0 HB3 SER A 24 11.526 6.760 -3.585 1.00 0.00 H new ATOM 0 HG SER A 24 12.539 7.925 -1.839 1.00 0.00 H new ATOM 297 N GLY A 25 11.694 5.938 -6.040 1.00 0.00 N ATOM 298 CA GLY A 25 11.935 4.638 -6.728 1.00 0.00 C ATOM 299 C GLY A 25 11.426 3.495 -5.849 1.00 0.00 C ATOM 300 O GLY A 25 12.023 2.439 -5.780 1.00 0.00 O ATOM 0 H GLY A 25 10.725 6.115 -5.777 1.00 0.00 H new ATOM 0 HA2 GLY A 25 11.426 4.624 -7.692 1.00 0.00 H new ATOM 0 HA3 GLY A 25 12.999 4.512 -6.928 1.00 0.00 H new ATOM 304 N GLN A 26 10.326 3.697 -5.175 1.00 0.00 N ATOM 305 CA GLN A 26 9.780 2.620 -4.300 1.00 0.00 C ATOM 306 C GLN A 26 8.310 2.359 -4.638 1.00 0.00 C ATOM 307 O GLN A 26 7.626 3.210 -5.192 1.00 0.00 O ATOM 308 CB GLN A 26 9.915 3.160 -2.876 1.00 0.00 C ATOM 309 CG GLN A 26 11.398 3.293 -2.520 1.00 0.00 C ATOM 310 CD GLN A 26 11.768 2.235 -1.478 1.00 0.00 C ATOM 311 OE1 GLN A 26 11.241 2.233 -0.384 1.00 0.00 O ATOM 312 NE2 GLN A 26 12.662 1.330 -1.773 1.00 0.00 N ATOM 0 H GLN A 26 9.783 4.560 -5.192 1.00 0.00 H new ATOM 0 HA GLN A 26 10.308 1.675 -4.429 1.00 0.00 H new ATOM 0 HB2 GLN A 26 9.422 4.129 -2.795 1.00 0.00 H new ATOM 0 HB3 GLN A 26 9.420 2.490 -2.173 1.00 0.00 H new ATOM 0 HG2 GLN A 26 12.010 3.169 -3.413 1.00 0.00 H new ATOM 0 HG3 GLN A 26 11.602 4.290 -2.130 1.00 0.00 H new ATOM 0 HE21 GLN A 26 13.105 1.331 -2.692 1.00 0.00 H new ATOM 0 HE22 GLN A 26 12.917 0.622 -1.085 1.00 0.00 H new ATOM 321 N ARG A 27 7.812 1.193 -4.311 1.00 0.00 N ATOM 322 CA ARG A 27 6.388 0.892 -4.618 1.00 0.00 C ATOM 323 C ARG A 27 5.479 1.457 -3.543 1.00 0.00 C ATOM 324 O ARG A 27 5.531 1.054 -2.397 1.00 0.00 O ATOM 325 CB ARG A 27 6.248 -0.630 -4.645 1.00 0.00 C ATOM 326 CG ARG A 27 6.005 -1.073 -6.086 1.00 0.00 C ATOM 327 CD ARG A 27 7.349 -1.309 -6.780 1.00 0.00 C ATOM 328 NE ARG A 27 7.035 -2.239 -7.907 1.00 0.00 N ATOM 329 CZ ARG A 27 6.735 -3.495 -7.680 1.00 0.00 C ATOM 330 NH1 ARG A 27 6.699 -3.972 -6.460 1.00 0.00 N ATOM 331 NH2 ARG A 27 6.468 -4.284 -8.685 1.00 0.00 N ATOM 0 H ARG A 27 8.328 0.444 -3.849 1.00 0.00 H new ATOM 0 HA ARG A 27 6.105 1.339 -5.571 1.00 0.00 H new ATOM 0 HB2 ARG A 27 7.150 -1.100 -4.252 1.00 0.00 H new ATOM 0 HB3 ARG A 27 5.421 -0.945 -4.008 1.00 0.00 H new ATOM 0 HG2 ARG A 27 5.410 -1.986 -6.102 1.00 0.00 H new ATOM 0 HG3 ARG A 27 5.436 -0.312 -6.621 1.00 0.00 H new ATOM 0 HD2 ARG A 27 7.776 -0.375 -7.145 1.00 0.00 H new ATOM 0 HD3 ARG A 27 8.076 -1.747 -6.096 1.00 0.00 H new ATOM 0 HE ARG A 27 7.054 -1.892 -8.866 1.00 0.00 H new ATOM 0 HH11 ARG A 27 6.906 -3.363 -5.668 1.00 0.00 H new ATOM 0 HH12 ARG A 27 6.464 -4.952 -6.302 1.00 0.00 H new ATOM 0 HH21 ARG A 27 6.494 -3.922 -9.638 1.00 0.00 H new ATOM 0 HH22 ARG A 27 6.234 -5.262 -8.517 1.00 0.00 H new ATOM 345 N TYR A 28 4.620 2.351 -3.910 1.00 0.00 N ATOM 346 CA TYR A 28 3.676 2.899 -2.905 1.00 0.00 C ATOM 347 C TYR A 28 2.324 2.265 -3.103 1.00 0.00 C ATOM 348 O TYR A 28 2.114 1.474 -4.005 1.00 0.00 O ATOM 349 CB TYR A 28 3.635 4.435 -3.084 1.00 0.00 C ATOM 350 CG TYR A 28 2.782 4.887 -4.268 1.00 0.00 C ATOM 351 CD1 TYR A 28 2.512 4.030 -5.347 1.00 0.00 C ATOM 352 CD2 TYR A 28 2.296 6.208 -4.303 1.00 0.00 C ATOM 353 CE1 TYR A 28 1.782 4.484 -6.441 1.00 0.00 C ATOM 354 CE2 TYR A 28 1.555 6.649 -5.401 1.00 0.00 C ATOM 355 CZ TYR A 28 1.304 5.789 -6.471 1.00 0.00 C ATOM 356 OH TYR A 28 0.595 6.236 -7.564 1.00 0.00 O ATOM 0 H TYR A 28 4.527 2.727 -4.854 1.00 0.00 H new ATOM 0 HA TYR A 28 3.993 2.676 -1.886 1.00 0.00 H new ATOM 0 HB2 TYR A 28 3.247 4.889 -2.172 1.00 0.00 H new ATOM 0 HB3 TYR A 28 4.652 4.805 -3.216 1.00 0.00 H new ATOM 0 HD1 TYR A 28 2.873 3.012 -5.328 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.496 6.880 -3.481 1.00 0.00 H new ATOM 0 HE1 TYR A 28 1.586 3.820 -7.270 1.00 0.00 H new ATOM 0 HE2 TYR A 28 1.175 7.660 -5.422 1.00 0.00 H new ATOM 0 HH TYR A 28 0.721 5.615 -8.312 1.00 0.00 H new ATOM 366 N PHE A 29 1.416 2.590 -2.266 1.00 0.00 N ATOM 367 CA PHE A 29 0.078 2.009 -2.384 1.00 0.00 C ATOM 368 C PHE A 29 -0.919 3.143 -2.421 1.00 0.00 C ATOM 369 O PHE A 29 -1.265 3.739 -1.414 1.00 0.00 O ATOM 370 CB PHE A 29 -0.036 1.097 -1.168 1.00 0.00 C ATOM 371 CG PHE A 29 0.959 -0.022 -1.385 1.00 0.00 C ATOM 372 CD1 PHE A 29 2.324 0.166 -1.116 1.00 0.00 C ATOM 373 CD2 PHE A 29 0.518 -1.235 -1.913 1.00 0.00 C ATOM 374 CE1 PHE A 29 3.234 -0.868 -1.373 1.00 0.00 C ATOM 375 CE2 PHE A 29 1.429 -2.263 -2.174 1.00 0.00 C ATOM 376 CZ PHE A 29 2.785 -2.081 -1.905 1.00 0.00 C ATOM 0 H PHE A 29 1.541 3.243 -1.492 1.00 0.00 H new ATOM 0 HA PHE A 29 -0.112 1.428 -3.287 1.00 0.00 H new ATOM 0 HB2 PHE A 29 0.185 1.642 -0.250 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -1.048 0.704 -1.069 1.00 0.00 H new ATOM 0 HD1 PHE A 29 2.672 1.105 -0.712 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -0.532 -1.381 -2.121 1.00 0.00 H new ATOM 0 HE1 PHE A 29 4.284 -0.728 -1.160 1.00 0.00 H new ATOM 0 HE2 PHE A 29 1.082 -3.200 -2.585 1.00 0.00 H new ATOM 0 HZ PHE A 29 3.488 -2.876 -2.107 1.00 0.00 H new ATOM 386 N LEU A 30 -1.335 3.468 -3.612 1.00 0.00 N ATOM 387 CA LEU A 30 -2.278 4.589 -3.798 1.00 0.00 C ATOM 388 C LEU A 30 -3.636 4.225 -3.202 1.00 0.00 C ATOM 389 O LEU A 30 -4.370 3.408 -3.730 1.00 0.00 O ATOM 390 CB LEU A 30 -2.343 4.789 -5.319 1.00 0.00 C ATOM 391 CG LEU A 30 -1.847 6.187 -5.686 1.00 0.00 C ATOM 392 CD1 LEU A 30 -2.005 6.396 -7.189 1.00 0.00 C ATOM 393 CD2 LEU A 30 -2.641 7.252 -4.946 1.00 0.00 C ATOM 0 H LEU A 30 -1.055 2.995 -4.471 1.00 0.00 H new ATOM 0 HA LEU A 30 -1.968 5.506 -3.297 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -1.734 4.036 -5.819 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -3.367 4.655 -5.668 1.00 0.00 H new ATOM 0 HG LEU A 30 -0.798 6.273 -5.401 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -1.653 7.392 -7.457 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -1.420 5.648 -7.724 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -3.056 6.297 -7.462 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -2.271 8.239 -5.222 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -3.695 7.172 -5.213 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -2.527 7.110 -3.871 1.00 0.00 H new ATOM 405 N ASN A 31 -3.951 4.820 -2.087 1.00 0.00 N ATOM 406 CA ASN A 31 -5.239 4.534 -1.399 1.00 0.00 C ATOM 407 C ASN A 31 -6.391 5.262 -2.100 1.00 0.00 C ATOM 408 O ASN A 31 -6.526 6.466 -2.004 1.00 0.00 O ATOM 409 CB ASN A 31 -5.020 5.078 0.019 1.00 0.00 C ATOM 410 CG ASN A 31 -6.330 5.095 0.801 1.00 0.00 C ATOM 411 OD1 ASN A 31 -7.313 5.646 0.358 1.00 0.00 O ATOM 412 ND2 ASN A 31 -6.376 4.520 1.971 1.00 0.00 N ATOM 0 H ASN A 31 -3.360 5.504 -1.615 1.00 0.00 H new ATOM 0 HA ASN A 31 -5.504 3.477 -1.403 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -4.288 4.462 0.541 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -4.609 6.086 -0.033 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -7.240 4.535 2.513 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -5.548 4.056 2.344 1.00 0.00 H new ATOM 419 N HIS A 32 -7.226 4.540 -2.794 1.00 0.00 N ATOM 420 CA HIS A 32 -8.373 5.193 -3.486 1.00 0.00 C ATOM 421 C HIS A 32 -9.544 5.336 -2.515 1.00 0.00 C ATOM 422 O HIS A 32 -10.353 6.235 -2.622 1.00 0.00 O ATOM 423 CB HIS A 32 -8.735 4.254 -4.637 1.00 0.00 C ATOM 424 CG HIS A 32 -9.022 5.063 -5.872 1.00 0.00 C ATOM 425 ND1 HIS A 32 -10.118 5.906 -5.966 1.00 0.00 N ATOM 426 CD2 HIS A 32 -8.366 5.166 -7.074 1.00 0.00 C ATOM 427 CE1 HIS A 32 -10.089 6.475 -7.185 1.00 0.00 C ATOM 428 NE2 HIS A 32 -9.041 6.060 -7.901 1.00 0.00 N ATOM 0 H HIS A 32 -7.165 3.529 -2.912 1.00 0.00 H new ATOM 0 HA HIS A 32 -8.130 6.192 -3.848 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -7.916 3.560 -4.826 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -9.606 3.654 -4.371 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -7.464 4.634 -7.338 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -10.824 7.182 -7.541 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -8.789 6.338 -8.850 1.00 0.00 H new ATOM 436 N ILE A 33 -9.632 4.449 -1.564 1.00 0.00 N ATOM 437 CA ILE A 33 -10.743 4.519 -0.570 1.00 0.00 C ATOM 438 C ILE A 33 -10.809 5.917 0.051 1.00 0.00 C ATOM 439 O ILE A 33 -11.871 6.476 0.243 1.00 0.00 O ATOM 440 CB ILE A 33 -10.405 3.465 0.491 1.00 0.00 C ATOM 441 CG1 ILE A 33 -9.002 3.704 1.063 1.00 0.00 C ATOM 442 CG2 ILE A 33 -10.468 2.074 -0.142 1.00 0.00 C ATOM 443 CD1 ILE A 33 -8.680 2.622 2.098 1.00 0.00 C ATOM 0 H ILE A 33 -8.981 3.675 -1.430 1.00 0.00 H new ATOM 0 HA ILE A 33 -11.715 4.330 -1.025 1.00 0.00 H new ATOM 0 HB ILE A 33 -11.128 3.538 1.303 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -8.263 3.687 0.262 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -8.949 4.690 1.524 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -10.228 1.321 0.609 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -11.472 1.895 -0.528 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -9.749 2.013 -0.959 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -7.683 2.792 2.504 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -9.412 2.661 2.905 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -8.716 1.642 1.623 1.00 0.00 H new ATOM 455 N ASP A 34 -9.680 6.483 0.360 1.00 0.00 N ATOM 456 CA ASP A 34 -9.656 7.846 0.965 1.00 0.00 C ATOM 457 C ASP A 34 -8.610 8.724 0.261 1.00 0.00 C ATOM 458 O ASP A 34 -8.197 9.744 0.776 1.00 0.00 O ATOM 459 CB ASP A 34 -9.271 7.623 2.427 1.00 0.00 C ATOM 460 CG ASP A 34 -10.528 7.323 3.246 1.00 0.00 C ATOM 461 OD1 ASP A 34 -11.159 6.313 2.978 1.00 0.00 O ATOM 462 OD2 ASP A 34 -10.840 8.108 4.126 1.00 0.00 O ATOM 0 H ASP A 34 -8.763 6.059 0.219 1.00 0.00 H new ATOM 0 HA ASP A 34 -10.614 8.356 0.868 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -8.566 6.795 2.506 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -8.770 8.507 2.821 1.00 0.00 H new ATOM 467 N GLN A 35 -8.185 8.336 -0.912 1.00 0.00 N ATOM 468 CA GLN A 35 -7.171 9.147 -1.655 1.00 0.00 C ATOM 469 C GLN A 35 -5.913 9.361 -0.805 1.00 0.00 C ATOM 470 O GLN A 35 -5.780 10.350 -0.113 1.00 0.00 O ATOM 471 CB GLN A 35 -7.855 10.484 -1.941 1.00 0.00 C ATOM 472 CG GLN A 35 -9.178 10.237 -2.672 1.00 0.00 C ATOM 473 CD GLN A 35 -10.329 10.834 -1.859 1.00 0.00 C ATOM 474 OE1 GLN A 35 -10.950 10.150 -1.071 1.00 0.00 O ATOM 475 NE2 GLN A 35 -10.641 12.091 -2.019 1.00 0.00 N ATOM 0 H GLN A 35 -8.496 7.491 -1.390 1.00 0.00 H new ATOM 0 HA GLN A 35 -6.849 8.648 -2.569 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -8.037 11.018 -1.008 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -7.205 11.115 -2.547 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -9.147 10.688 -3.664 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -9.334 9.167 -2.812 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -10.119 12.666 -2.681 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -11.406 12.499 -1.482 1.00 0.00 H new ATOM 484 N THR A 36 -4.986 8.444 -0.864 1.00 0.00 N ATOM 485 CA THR A 36 -3.726 8.591 -0.074 1.00 0.00 C ATOM 486 C THR A 36 -2.633 7.711 -0.686 1.00 0.00 C ATOM 487 O THR A 36 -2.831 7.094 -1.712 1.00 0.00 O ATOM 488 CB THR A 36 -4.066 8.113 1.344 1.00 0.00 C ATOM 489 OG1 THR A 36 -5.447 8.321 1.605 1.00 0.00 O ATOM 490 CG2 THR A 36 -3.231 8.897 2.359 1.00 0.00 C ATOM 0 H THR A 36 -5.046 7.595 -1.427 1.00 0.00 H new ATOM 0 HA THR A 36 -3.360 9.618 -0.069 1.00 0.00 H new ATOM 0 HB THR A 36 -3.842 7.050 1.429 1.00 0.00 H new ATOM 0 HG1 THR A 36 -5.659 8.013 2.511 1.00 0.00 H new ATOM 0 HG21 THR A 36 -3.471 8.559 3.367 1.00 0.00 H new ATOM 0 HG22 THR A 36 -2.171 8.732 2.164 1.00 0.00 H new ATOM 0 HG23 THR A 36 -3.455 9.960 2.270 1.00 0.00 H new ATOM 498 N THR A 37 -1.483 7.641 -0.072 1.00 0.00 N ATOM 499 CA THR A 37 -0.395 6.787 -0.635 1.00 0.00 C ATOM 500 C THR A 37 0.545 6.316 0.470 1.00 0.00 C ATOM 501 O THR A 37 1.238 7.102 1.086 1.00 0.00 O ATOM 502 CB THR A 37 0.372 7.676 -1.615 1.00 0.00 C ATOM 503 OG1 THR A 37 0.925 8.783 -0.917 1.00 0.00 O ATOM 504 CG2 THR A 37 -0.573 8.175 -2.701 1.00 0.00 C ATOM 0 H THR A 37 -1.249 8.134 0.790 1.00 0.00 H new ATOM 0 HA THR A 37 -0.804 5.900 -1.119 1.00 0.00 H new ATOM 0 HB THR A 37 1.175 7.100 -2.075 1.00 0.00 H new ATOM 0 HG1 THR A 37 0.487 9.608 -1.213 1.00 0.00 H new ATOM 0 HG21 THR A 37 -0.024 8.808 -3.398 1.00 0.00 H new ATOM 0 HG22 THR A 37 -0.993 7.324 -3.237 1.00 0.00 H new ATOM 0 HG23 THR A 37 -1.379 8.750 -2.246 1.00 0.00 H new ATOM 512 N THR A 38 0.596 5.038 0.709 1.00 0.00 N ATOM 513 CA THR A 38 1.522 4.525 1.759 1.00 0.00 C ATOM 514 C THR A 38 2.582 3.646 1.098 1.00 0.00 C ATOM 515 O THR A 38 2.364 3.107 0.036 1.00 0.00 O ATOM 516 CB THR A 38 0.652 3.717 2.729 1.00 0.00 C ATOM 517 OG1 THR A 38 1.442 3.296 3.830 1.00 0.00 O ATOM 518 CG2 THR A 38 0.078 2.491 2.017 1.00 0.00 C ATOM 0 H THR A 38 0.042 4.329 0.228 1.00 0.00 H new ATOM 0 HA THR A 38 2.042 5.323 2.289 1.00 0.00 H new ATOM 0 HB THR A 38 -0.168 4.342 3.082 1.00 0.00 H new ATOM 0 HG1 THR A 38 0.888 2.781 4.452 1.00 0.00 H new ATOM 0 HG21 THR A 38 -0.539 1.922 2.713 1.00 0.00 H new ATOM 0 HG22 THR A 38 -0.531 2.813 1.172 1.00 0.00 H new ATOM 0 HG23 THR A 38 0.894 1.863 1.659 1.00 0.00 H new ATOM 526 N TRP A 39 3.729 3.498 1.700 1.00 0.00 N ATOM 527 CA TRP A 39 4.781 2.648 1.067 1.00 0.00 C ATOM 528 C TRP A 39 4.630 1.200 1.543 1.00 0.00 C ATOM 529 O TRP A 39 4.776 0.266 0.780 1.00 0.00 O ATOM 530 CB TRP A 39 6.136 3.214 1.525 1.00 0.00 C ATOM 531 CG TRP A 39 6.161 4.715 1.439 1.00 0.00 C ATOM 532 CD1 TRP A 39 5.702 5.551 2.399 1.00 0.00 C ATOM 533 CD2 TRP A 39 6.680 5.568 0.370 1.00 0.00 C ATOM 534 NE1 TRP A 39 5.904 6.857 1.991 1.00 0.00 N ATOM 535 CE2 TRP A 39 6.503 6.921 0.752 1.00 0.00 C ATOM 536 CE3 TRP A 39 7.280 5.310 -0.878 1.00 0.00 C ATOM 537 CZ2 TRP A 39 6.907 7.972 -0.066 1.00 0.00 C ATOM 538 CZ3 TRP A 39 7.687 6.370 -1.703 1.00 0.00 C ATOM 539 CH2 TRP A 39 7.503 7.698 -1.297 1.00 0.00 C ATOM 0 H TRP A 39 3.984 3.922 2.592 1.00 0.00 H new ATOM 0 HA TRP A 39 4.699 2.657 -0.020 1.00 0.00 H new ATOM 0 HB2 TRP A 39 6.334 2.904 2.551 1.00 0.00 H new ATOM 0 HB3 TRP A 39 6.933 2.799 0.907 1.00 0.00 H new ATOM 0 HD1 TRP A 39 5.251 5.248 3.332 1.00 0.00 H new ATOM 0 HE1 TRP A 39 5.641 7.675 2.541 1.00 0.00 H new ATOM 0 HE3 TRP A 39 7.428 4.290 -1.202 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 6.760 8.994 0.251 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 8.146 6.160 -2.658 1.00 0.00 H new ATOM 0 HH2 TRP A 39 7.822 8.508 -1.936 1.00 0.00 H new ATOM 550 N GLN A 40 4.333 1.009 2.800 1.00 0.00 N ATOM 551 CA GLN A 40 4.171 -0.376 3.328 1.00 0.00 C ATOM 552 C GLN A 40 3.717 -0.331 4.790 1.00 0.00 C ATOM 553 O GLN A 40 4.284 0.371 5.603 1.00 0.00 O ATOM 554 CB GLN A 40 5.557 -1.011 3.215 1.00 0.00 C ATOM 555 CG GLN A 40 5.419 -2.534 3.191 1.00 0.00 C ATOM 556 CD GLN A 40 6.316 -3.145 4.269 1.00 0.00 C ATOM 557 OE1 GLN A 40 6.425 -2.615 5.357 1.00 0.00 O ATOM 558 NE2 GLN A 40 6.967 -4.246 4.013 1.00 0.00 N ATOM 0 H GLN A 40 4.195 1.753 3.484 1.00 0.00 H new ATOM 0 HA GLN A 40 3.420 -0.943 2.778 1.00 0.00 H new ATOM 0 HB2 GLN A 40 6.054 -0.666 2.309 1.00 0.00 H new ATOM 0 HB3 GLN A 40 6.179 -0.705 4.056 1.00 0.00 H new ATOM 0 HG2 GLN A 40 4.381 -2.818 3.363 1.00 0.00 H new ATOM 0 HG3 GLN A 40 5.697 -2.920 2.210 1.00 0.00 H new ATOM 0 HE21 GLN A 40 6.876 -4.692 3.100 1.00 0.00 H new ATOM 0 HE22 GLN A 40 7.567 -4.661 4.726 1.00 0.00 H new ATOM 567 N ASP A 41 2.700 -1.078 5.131 1.00 0.00 N ATOM 568 CA ASP A 41 2.212 -1.080 6.543 1.00 0.00 C ATOM 569 C ASP A 41 1.046 -2.067 6.706 1.00 0.00 C ATOM 570 O ASP A 41 1.134 -2.994 7.487 1.00 0.00 O ATOM 571 CB ASP A 41 1.749 0.353 6.817 1.00 0.00 C ATOM 572 CG ASP A 41 2.700 1.014 7.819 1.00 0.00 C ATOM 573 OD1 ASP A 41 2.936 0.421 8.859 1.00 0.00 O ATOM 574 OD2 ASP A 41 3.173 2.099 7.528 1.00 0.00 O ATOM 0 H ASP A 41 2.186 -1.687 4.494 1.00 0.00 H new ATOM 0 HA ASP A 41 2.989 -1.392 7.241 1.00 0.00 H new ATOM 0 HB2 ASP A 41 1.728 0.924 5.888 1.00 0.00 H new ATOM 0 HB3 ASP A 41 0.733 0.349 7.212 1.00 0.00 H new ATOM 579 N PRO A 42 -0.015 -1.842 5.965 1.00 0.00 N ATOM 580 CA PRO A 42 -1.194 -2.739 6.051 1.00 0.00 C ATOM 581 C PRO A 42 -0.888 -4.089 5.396 1.00 0.00 C ATOM 582 O PRO A 42 -0.280 -4.157 4.347 1.00 0.00 O ATOM 583 CB PRO A 42 -2.276 -1.991 5.277 1.00 0.00 C ATOM 584 CG PRO A 42 -1.529 -1.103 4.332 1.00 0.00 C ATOM 585 CD PRO A 42 -0.222 -0.755 4.995 1.00 0.00 C ATOM 0 HA PRO A 42 -1.489 -2.959 7.077 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -2.926 -2.681 4.740 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -2.911 -1.410 5.946 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -1.357 -1.609 3.382 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -2.103 -0.202 4.114 1.00 0.00 H new ATOM 0 HD2 PRO A 42 0.592 -0.705 4.272 1.00 0.00 H new ATOM 0 HD3 PRO A 42 -0.270 0.216 5.488 1.00 0.00 H new ATOM 593 N ARG A 43 -1.305 -5.164 6.008 1.00 0.00 N ATOM 594 CA ARG A 43 -1.038 -6.509 5.421 1.00 0.00 C ATOM 595 C ARG A 43 0.456 -6.673 5.135 1.00 0.00 C ATOM 596 O ARG A 43 1.245 -5.778 5.370 1.00 0.00 O ATOM 597 CB ARG A 43 -1.841 -6.538 4.120 1.00 0.00 C ATOM 598 CG ARG A 43 -3.278 -6.971 4.417 1.00 0.00 C ATOM 599 CD ARG A 43 -3.333 -8.494 4.559 1.00 0.00 C ATOM 600 NE ARG A 43 -3.559 -8.733 6.016 1.00 0.00 N ATOM 601 CZ ARG A 43 -4.697 -8.406 6.585 1.00 0.00 C ATOM 602 NH1 ARG A 43 -5.667 -7.862 5.892 1.00 0.00 N ATOM 603 NH2 ARG A 43 -4.864 -8.626 7.860 1.00 0.00 N ATOM 0 H ARG A 43 -1.819 -5.169 6.889 1.00 0.00 H new ATOM 0 HA ARG A 43 -1.322 -7.318 6.093 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -1.836 -5.552 3.655 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -1.381 -7.227 3.412 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -3.630 -6.497 5.333 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -3.940 -6.646 3.615 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -4.138 -8.918 3.959 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -2.406 -8.957 4.221 1.00 0.00 H new ATOM 0 HE ARG A 43 -2.819 -9.156 6.577 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -5.545 -7.686 4.895 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -6.544 -7.614 6.350 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -4.114 -9.049 8.407 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -5.744 -8.375 8.310 1.00 0.00 H new ATOM 617 N LYS A 44 0.853 -7.809 4.631 1.00 0.00 N ATOM 618 CA LYS A 44 2.298 -8.028 4.333 1.00 0.00 C ATOM 619 C LYS A 44 2.774 -7.037 3.267 1.00 0.00 C ATOM 620 O LYS A 44 1.928 -6.448 2.615 1.00 0.00 O ATOM 621 CB LYS A 44 2.382 -9.462 3.808 1.00 0.00 C ATOM 622 CG LYS A 44 1.556 -9.589 2.526 1.00 0.00 C ATOM 623 CD LYS A 44 2.426 -9.221 1.323 1.00 0.00 C ATOM 624 CE LYS A 44 2.011 -10.066 0.116 1.00 0.00 C ATOM 625 NZ LYS A 44 3.081 -9.835 -0.896 1.00 0.00 N ATOM 626 OXT LYS A 44 3.976 -6.886 3.123 1.00 0.00 O ATOM 0 H LYS A 44 0.240 -8.595 4.413 1.00 0.00 H new ATOM 0 HA LYS A 44 2.928 -7.878 5.210 1.00 0.00 H new ATOM 0 HB2 LYS A 44 3.421 -9.728 3.611 1.00 0.00 H new ATOM 0 HB3 LYS A 44 2.012 -10.158 4.561 1.00 0.00 H new ATOM 0 HG2 LYS A 44 1.182 -10.607 2.420 1.00 0.00 H new ATOM 0 HG3 LYS A 44 0.686 -8.934 2.574 1.00 0.00 H new ATOM 0 HD2 LYS A 44 2.318 -8.161 1.093 1.00 0.00 H new ATOM 0 HD3 LYS A 44 3.477 -9.391 1.555 1.00 0.00 H new ATOM 0 HE2 LYS A 44 1.936 -11.121 0.379 1.00 0.00 H new ATOM 0 HE3 LYS A 44 1.035 -9.762 -0.263 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 2.870 -10.381 -1.756 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 3.124 -8.823 -1.131 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 3.997 -10.140 -0.509 1.00 0.00 H new TER 640 LYS A 44 HETATM 641 C ACE B 45 8.209 14.322 0.524 1.00 0.00 C HETATM 642 O ACE B 45 8.874 14.695 -0.423 1.00 0.00 O HETATM 643 CH3 ACE B 45 7.237 15.277 1.220 1.00 0.00 C HETATM 0 H1 ACE B 45 6.225 14.876 1.157 1.00 0.00 H new HETATM 0 H2 ACE B 45 7.520 15.385 2.267 1.00 0.00 H new HETATM 0 H3 ACE B 45 7.272 16.251 0.732 1.00 0.00 H new ATOM 647 N PRO B 46 8.256 13.117 1.020 1.00 0.00 N ATOM 648 CA PRO B 46 8.376 11.957 0.097 1.00 0.00 C ATOM 649 C PRO B 46 6.993 11.376 -0.213 1.00 0.00 C ATOM 650 O PRO B 46 6.648 11.144 -1.355 1.00 0.00 O ATOM 651 CB PRO B 46 9.224 10.954 0.870 1.00 0.00 C ATOM 652 CG PRO B 46 9.009 11.298 2.306 1.00 0.00 C ATOM 653 CD PRO B 46 8.739 12.777 2.367 1.00 0.00 C ATOM 0 HA PRO B 46 8.819 12.224 -0.863 1.00 0.00 H new ATOM 0 HB2 PRO B 46 8.916 9.930 0.658 1.00 0.00 H new ATOM 0 HB3 PRO B 46 10.276 11.033 0.598 1.00 0.00 H new ATOM 0 HG2 PRO B 46 8.170 10.735 2.716 1.00 0.00 H new ATOM 0 HG3 PRO B 46 9.886 11.041 2.900 1.00 0.00 H new ATOM 0 HD2 PRO B 46 7.995 13.014 3.127 1.00 0.00 H new ATOM 0 HD3 PRO B 46 9.641 13.335 2.618 1.00 0.00 H new ATOM 661 N LEU B 47 6.200 11.141 0.795 1.00 0.00 N ATOM 662 CA LEU B 47 4.839 10.577 0.559 1.00 0.00 C ATOM 663 C LEU B 47 4.082 11.437 -0.464 1.00 0.00 C ATOM 664 O LEU B 47 3.877 12.614 -0.242 1.00 0.00 O ATOM 665 CB LEU B 47 4.150 10.631 1.923 1.00 0.00 C ATOM 666 CG LEU B 47 2.723 10.094 1.796 1.00 0.00 C ATOM 667 CD1 LEU B 47 2.579 8.823 2.633 1.00 0.00 C ATOM 668 CD2 LEU B 47 1.736 11.151 2.296 1.00 0.00 C ATOM 0 H LEU B 47 6.434 11.315 1.772 1.00 0.00 H new ATOM 0 HA LEU B 47 4.872 9.564 0.159 1.00 0.00 H new ATOM 0 HB2 LEU B 47 4.709 10.040 2.648 1.00 0.00 H new ATOM 0 HB3 LEU B 47 4.132 11.656 2.293 1.00 0.00 H new ATOM 0 HG LEU B 47 2.512 9.865 0.752 1.00 0.00 H new ATOM 0 HD11 LEU B 47 1.562 8.441 2.542 1.00 0.00 H new ATOM 0 HD12 LEU B 47 3.283 8.071 2.276 1.00 0.00 H new ATOM 0 HD13 LEU B 47 2.789 9.050 3.678 1.00 0.00 H new ATOM 0 HD21 LEU B 47 0.719 10.770 2.206 1.00 0.00 H new ATOM 0 HD22 LEU B 47 1.947 11.380 3.341 1.00 0.00 H new ATOM 0 HD23 LEU B 47 1.839 12.056 1.698 1.00 0.00 H new ATOM 680 N PRO B 48 3.685 10.828 -1.560 1.00 0.00 N ATOM 681 CA PRO B 48 2.946 11.574 -2.611 1.00 0.00 C ATOM 682 C PRO B 48 1.526 11.912 -2.128 1.00 0.00 C ATOM 683 O PRO B 48 0.755 11.021 -1.828 1.00 0.00 O ATOM 684 CB PRO B 48 2.904 10.597 -3.782 1.00 0.00 C ATOM 685 CG PRO B 48 3.041 9.244 -3.162 1.00 0.00 C ATOM 686 CD PRO B 48 3.879 9.416 -1.924 1.00 0.00 C ATOM 0 HA PRO B 48 3.413 12.524 -2.872 1.00 0.00 H new ATOM 0 HB2 PRO B 48 1.969 10.685 -4.336 1.00 0.00 H new ATOM 0 HB3 PRO B 48 3.712 10.792 -4.487 1.00 0.00 H new ATOM 0 HG2 PRO B 48 2.063 8.832 -2.913 1.00 0.00 H new ATOM 0 HG3 PRO B 48 3.513 8.547 -3.855 1.00 0.00 H new ATOM 0 HD2 PRO B 48 3.554 8.749 -1.125 1.00 0.00 H new ATOM 0 HD3 PRO B 48 4.928 9.194 -2.118 1.00 0.00 H new ATOM 694 N PRO B 49 1.220 13.187 -2.066 1.00 0.00 N ATOM 695 CA PRO B 49 -0.128 13.615 -1.610 1.00 0.00 C ATOM 696 C PRO B 49 -1.181 13.275 -2.668 1.00 0.00 C ATOM 697 O PRO B 49 -1.296 13.939 -3.680 1.00 0.00 O ATOM 698 CB PRO B 49 0.011 15.124 -1.443 1.00 0.00 C ATOM 699 CG PRO B 49 1.133 15.511 -2.351 1.00 0.00 C ATOM 700 CD PRO B 49 2.072 14.336 -2.407 1.00 0.00 C ATOM 0 HA PRO B 49 -0.448 13.120 -0.693 1.00 0.00 H new ATOM 0 HB2 PRO B 49 -0.911 15.638 -1.714 1.00 0.00 H new ATOM 0 HB3 PRO B 49 0.231 15.388 -0.409 1.00 0.00 H new ATOM 0 HG2 PRO B 49 0.759 15.755 -3.345 1.00 0.00 H new ATOM 0 HG3 PRO B 49 1.645 16.398 -1.977 1.00 0.00 H new ATOM 0 HD2 PRO B 49 2.515 14.225 -3.397 1.00 0.00 H new ATOM 0 HD3 PRO B 49 2.894 14.447 -1.700 1.00 0.00 H new ATOM 708 N TYR B 50 -1.951 12.246 -2.442 1.00 0.00 N ATOM 709 CA TYR B 50 -2.996 11.863 -3.434 1.00 0.00 C ATOM 710 C TYR B 50 -4.372 12.344 -2.965 1.00 0.00 C ATOM 711 O TYR B 50 -4.933 13.205 -3.622 1.00 0.00 O ATOM 712 CB TYR B 50 -2.951 10.335 -3.483 1.00 0.00 C ATOM 713 CG TYR B 50 -3.918 9.836 -4.528 1.00 0.00 C ATOM 714 CD1 TYR B 50 -3.799 10.264 -5.855 1.00 0.00 C ATOM 715 CD2 TYR B 50 -4.935 8.941 -4.171 1.00 0.00 C ATOM 716 CE1 TYR B 50 -4.696 9.802 -6.825 1.00 0.00 C ATOM 717 CE2 TYR B 50 -5.832 8.477 -5.140 1.00 0.00 C ATOM 718 CZ TYR B 50 -5.713 8.908 -6.468 1.00 0.00 C ATOM 719 OH TYR B 50 -6.596 8.451 -7.423 1.00 0.00 O ATOM 720 OXT TYR B 50 -4.841 11.844 -1.957 1.00 0.00 O ATOM 0 H TYR B 50 -1.902 11.654 -1.613 1.00 0.00 H new ATOM 0 HA TYR B 50 -2.821 12.309 -4.413 1.00 0.00 H new ATOM 0 HB2 TYR B 50 -1.941 9.998 -3.716 1.00 0.00 H new ATOM 0 HB3 TYR B 50 -3.208 9.922 -2.508 1.00 0.00 H new ATOM 0 HD1 TYR B 50 -3.014 10.952 -6.131 1.00 0.00 H new ATOM 0 HD2 TYR B 50 -5.027 8.609 -3.147 1.00 0.00 H new ATOM 0 HE1 TYR B 50 -4.604 10.135 -7.848 1.00 0.00 H new ATOM 0 HE2 TYR B 50 -6.616 7.787 -4.864 1.00 0.00 H new ATOM 0 HH TYR B 50 -7.238 7.837 -7.008 1.00 0.00 H new TER 730 TYR B 50