USER MOD reduce.3.24.130724 H: found=0, std=0, add=557, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 558 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 14 ASN : amide:sc= 0.896 K(o=2.1,f=-0.83) USER MOD Set 1.2: A 30 TYR OH : rot -157:sc= 1.2 USER MOD Set 2.1: A 24 THR OG1 : rot -58:sc= 1.69 USER MOD Set 2.2: A 26 THR OG1 : rot 98:sc= 1.21 USER MOD Set 3.1: A 11 GLN : amide:sc= 0.951 K(o=2.1,f=-1.4) USER MOD Set 3.2: A 15 SER OG : rot -176:sc= 1.11 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot -87:sc= 0.0488 USER MOD Single : A 13 MET CE :methyl 167:sc= -0.34 (180deg=-0.801) USER MOD Single : A 18 GLN : amide:sc=-0.00476 K(o=-0.0048,f=-1.3) USER MOD Single : A 22 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0796) USER MOD Single : A 23 GLN : amide:sc= -0.325 K(o=-0.33,f=-5!) USER MOD Single : A 27 GLN : amide:sc= -0.0438 X(o=-0.044,f=-0.17) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 96:sc= -0.0359 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ -179:sc= 1.21 (180deg=1.16) USER MOD Single : A 47 HIS : no HD1:sc= -0.0194 X(o=-0.019,f=-0.019) USER MOD Single : A 50 GLN : amide:sc= 0 K(o=0,f=-0.91) USER MOD Single : A 51 SER OG : rot 138:sc= 1.19 USER MOD Single : A 52 SER OG : rot 81:sc= 0.347 USER MOD Single : A 58 GLN : amide:sc= 0 K(o=0,f=-0.56) USER MOD Single : A 60 THR OG1 : rot 160:sc= -0.553 USER MOD Single : A 64 TYR OH : rot 110:sc= 0.737 USER MOD Single : A 65 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 69 ASN : amide:sc= 0 K(o=0,f=-1.4) USER MOD Single : A 70 THR OG1 : rot 180:sc= 0 USER MOD Single : A 72 THR OG1 : rot 180:sc= 0 USER MOD Single : A 74 THR OG1 : rot 11:sc= 1.28 USER MOD ----------------------------------------------------------------- ATOM 31 N GLU A 3 -5.219 -7.387 -5.948 1.00 0.57 N ATOM 32 CA GLU A 3 -4.677 -7.228 -4.616 1.00 0.47 C ATOM 33 C GLU A 3 -3.505 -8.184 -4.447 1.00 0.42 C ATOM 34 O GLU A 3 -3.434 -9.216 -5.123 1.00 0.50 O ATOM 35 CB GLU A 3 -5.744 -7.497 -3.542 1.00 0.58 C ATOM 36 CG GLU A 3 -6.786 -6.388 -3.386 1.00 0.70 C ATOM 37 CD GLU A 3 -7.753 -6.283 -4.555 1.00 1.26 C ATOM 38 OE1 GLU A 3 -8.613 -7.177 -4.705 1.00 1.35 O ATOM 39 OE2 GLU A 3 -7.641 -5.321 -5.345 1.00 1.99 O ATOM 0 HA GLU A 3 -4.341 -6.199 -4.491 1.00 0.47 H new ATOM 0 HB2 GLU A 3 -6.257 -8.428 -3.784 1.00 0.58 H new ATOM 0 HB3 GLU A 3 -5.246 -7.647 -2.584 1.00 0.58 H new ATOM 0 HG2 GLU A 3 -7.354 -6.562 -2.472 1.00 0.70 H new ATOM 0 HG3 GLU A 3 -6.272 -5.434 -3.265 1.00 0.70 H new ATOM 46 N TRP A 4 -2.597 -7.849 -3.552 1.00 0.36 N ATOM 47 CA TRP A 4 -1.382 -8.627 -3.371 1.00 0.38 C ATOM 48 C TRP A 4 -1.117 -8.856 -1.896 1.00 0.34 C ATOM 49 O TRP A 4 -1.651 -8.140 -1.048 1.00 0.34 O ATOM 50 CB TRP A 4 -0.177 -7.910 -3.990 1.00 0.45 C ATOM 51 CG TRP A 4 -0.271 -7.728 -5.473 1.00 0.57 C ATOM 52 CD1 TRP A 4 -0.054 -8.675 -6.428 1.00 1.00 C ATOM 53 CD2 TRP A 4 -0.593 -6.520 -6.169 1.00 0.51 C ATOM 54 NE1 TRP A 4 -0.226 -8.133 -7.678 1.00 1.17 N ATOM 55 CE2 TRP A 4 -0.561 -6.809 -7.544 1.00 0.84 C ATOM 56 CE3 TRP A 4 -0.912 -5.220 -5.761 1.00 0.53 C ATOM 57 CZ2 TRP A 4 -0.831 -5.845 -8.514 1.00 0.89 C ATOM 58 CZ3 TRP A 4 -1.181 -4.267 -6.723 1.00 0.60 C ATOM 59 CH2 TRP A 4 -1.141 -4.583 -8.085 1.00 0.65 C ATOM 0 H TRP A 4 -2.676 -7.040 -2.935 1.00 0.36 H new ATOM 0 HA TRP A 4 -1.523 -9.585 -3.871 1.00 0.38 H new ATOM 0 HB2 TRP A 4 -0.069 -6.932 -3.521 1.00 0.45 H new ATOM 0 HB3 TRP A 4 0.726 -8.475 -3.760 1.00 0.45 H new ATOM 0 HD1 TRP A 4 0.214 -9.702 -6.231 1.00 1.00 H new ATOM 0 HE1 TRP A 4 -0.122 -8.633 -8.561 1.00 1.17 H new ATOM 0 HE3 TRP A 4 -0.947 -4.967 -4.712 1.00 0.53 H new ATOM 0 HZ2 TRP A 4 -0.797 -6.085 -9.566 1.00 0.89 H new ATOM 0 HZ3 TRP A 4 -1.427 -3.260 -6.419 1.00 0.60 H new ATOM 0 HH2 TRP A 4 -1.359 -3.815 -8.813 1.00 0.65 H new ATOM 70 N THR A 5 -0.298 -9.845 -1.594 1.00 0.37 N ATOM 71 CA THR A 5 0.155 -10.053 -0.237 1.00 0.39 C ATOM 72 C THR A 5 1.499 -9.355 -0.077 1.00 0.35 C ATOM 73 O THR A 5 2.541 -9.884 -0.472 1.00 0.44 O ATOM 74 CB THR A 5 0.288 -11.553 0.105 1.00 0.55 C ATOM 75 OG1 THR A 5 -0.950 -12.229 -0.166 1.00 1.13 O ATOM 76 CG2 THR A 5 0.659 -11.744 1.569 1.00 1.11 C ATOM 0 H THR A 5 0.066 -10.515 -2.271 1.00 0.37 H new ATOM 0 HA THR A 5 -0.582 -9.638 0.451 1.00 0.39 H new ATOM 0 HB THR A 5 1.079 -11.975 -0.515 1.00 0.55 H new ATOM 0 HG1 THR A 5 -0.858 -13.180 0.052 1.00 1.13 H new ATOM 0 HG21 THR A 5 0.747 -12.809 1.786 1.00 1.11 H new ATOM 0 HG22 THR A 5 1.611 -11.253 1.770 1.00 1.11 H new ATOM 0 HG23 THR A 5 -0.115 -11.308 2.200 1.00 1.11 H new ATOM 84 N LEU A 6 1.460 -8.156 0.476 1.00 0.30 N ATOM 85 CA LEU A 6 2.632 -7.300 0.526 1.00 0.34 C ATOM 86 C LEU A 6 3.231 -7.277 1.918 1.00 0.42 C ATOM 87 O LEU A 6 2.575 -6.866 2.869 1.00 0.75 O ATOM 88 CB LEU A 6 2.259 -5.878 0.096 1.00 0.42 C ATOM 89 CG LEU A 6 1.638 -5.761 -1.298 1.00 0.47 C ATOM 90 CD1 LEU A 6 1.273 -4.318 -1.599 1.00 0.66 C ATOM 91 CD2 LEU A 6 2.595 -6.297 -2.352 1.00 0.53 C ATOM 0 H LEU A 6 0.625 -7.751 0.899 1.00 0.30 H new ATOM 0 HA LEU A 6 3.377 -7.703 -0.160 1.00 0.34 H new ATOM 0 HB2 LEU A 6 1.559 -5.467 0.824 1.00 0.42 H new ATOM 0 HB3 LEU A 6 3.155 -5.258 0.130 1.00 0.42 H new ATOM 0 HG LEU A 6 0.727 -6.359 -1.321 1.00 0.47 H new ATOM 0 HD11 LEU A 6 0.833 -4.254 -2.594 1.00 0.66 H new ATOM 0 HD12 LEU A 6 0.554 -3.963 -0.861 1.00 0.66 H new ATOM 0 HD13 LEU A 6 2.170 -3.700 -1.558 1.00 0.66 H new ATOM 0 HD21 LEU A 6 2.138 -6.207 -3.338 1.00 0.53 H new ATOM 0 HD22 LEU A 6 3.522 -5.724 -2.327 1.00 0.53 H new ATOM 0 HD23 LEU A 6 2.812 -7.345 -2.147 1.00 0.53 H new ATOM 103 N ASP A 7 4.464 -7.745 2.032 1.00 0.38 N ATOM 104 CA ASP A 7 5.191 -7.696 3.292 1.00 0.44 C ATOM 105 C ASP A 7 6.131 -6.493 3.314 1.00 0.39 C ATOM 106 O ASP A 7 7.142 -6.467 2.606 1.00 0.46 O ATOM 107 CB ASP A 7 5.979 -8.992 3.504 1.00 0.58 C ATOM 108 CG ASP A 7 6.865 -8.945 4.733 1.00 1.30 C ATOM 109 OD1 ASP A 7 6.333 -8.845 5.857 1.00 1.67 O ATOM 110 OD2 ASP A 7 8.101 -9.001 4.581 1.00 2.12 O ATOM 0 H ASP A 7 4.985 -8.166 1.263 1.00 0.38 H new ATOM 0 HA ASP A 7 4.472 -7.591 4.105 1.00 0.44 H new ATOM 0 HB2 ASP A 7 5.282 -9.825 3.596 1.00 0.58 H new ATOM 0 HB3 ASP A 7 6.594 -9.186 2.625 1.00 0.58 H new ATOM 115 N ILE A 8 5.775 -5.485 4.098 1.00 0.35 N ATOM 116 CA ILE A 8 6.603 -4.292 4.238 1.00 0.32 C ATOM 117 C ILE A 8 7.384 -4.345 5.555 1.00 0.30 C ATOM 118 O ILE A 8 6.808 -4.548 6.626 1.00 0.35 O ATOM 119 CB ILE A 8 5.760 -2.984 4.162 1.00 0.37 C ATOM 120 CG1 ILE A 8 5.531 -2.565 2.702 1.00 0.52 C ATOM 121 CG2 ILE A 8 6.425 -1.846 4.932 1.00 0.44 C ATOM 122 CD1 ILE A 8 4.724 -3.551 1.882 1.00 0.91 C ATOM 0 H ILE A 8 4.917 -5.468 4.649 1.00 0.35 H new ATOM 0 HA ILE A 8 7.303 -4.277 3.403 1.00 0.32 H new ATOM 0 HB ILE A 8 4.795 -3.192 4.625 1.00 0.37 H new ATOM 0 HG12 ILE A 8 5.023 -1.601 2.690 1.00 0.52 H new ATOM 0 HG13 ILE A 8 6.499 -2.421 2.223 1.00 0.52 H new ATOM 0 HG21 ILE A 8 5.810 -0.949 4.858 1.00 0.44 H new ATOM 0 HG22 ILE A 8 6.530 -2.128 5.979 1.00 0.44 H new ATOM 0 HG23 ILE A 8 7.410 -1.647 4.509 1.00 0.44 H new ATOM 0 HD11 ILE A 8 4.612 -3.173 0.866 1.00 0.91 H new ATOM 0 HD12 ILE A 8 5.239 -4.511 1.858 1.00 0.91 H new ATOM 0 HD13 ILE A 8 3.739 -3.678 2.332 1.00 0.91 H new ATOM 134 N PRO A 9 8.719 -4.201 5.466 1.00 0.26 N ATOM 135 CA PRO A 9 9.626 -4.259 6.625 1.00 0.26 C ATOM 136 C PRO A 9 9.417 -3.126 7.627 1.00 0.27 C ATOM 137 O PRO A 9 8.838 -2.084 7.306 1.00 0.32 O ATOM 138 CB PRO A 9 11.024 -4.132 5.994 1.00 0.29 C ATOM 139 CG PRO A 9 10.832 -4.475 4.560 1.00 0.35 C ATOM 140 CD PRO A 9 9.458 -3.988 4.216 1.00 0.29 C ATOM 0 HA PRO A 9 9.461 -5.172 7.197 1.00 0.26 H new ATOM 0 HB2 PRO A 9 11.419 -3.122 6.109 1.00 0.29 H new ATOM 0 HB3 PRO A 9 11.735 -4.808 6.470 1.00 0.29 H new ATOM 0 HG2 PRO A 9 11.587 -3.995 3.937 1.00 0.35 H new ATOM 0 HG3 PRO A 9 10.920 -5.549 4.398 1.00 0.35 H new ATOM 0 HD2 PRO A 9 9.462 -2.939 3.922 1.00 0.29 H new ATOM 0 HD3 PRO A 9 9.025 -4.550 3.388 1.00 0.29 H new ATOM 148 N ALA A 10 9.916 -3.341 8.840 1.00 0.30 N ATOM 149 CA ALA A 10 9.879 -2.335 9.895 1.00 0.33 C ATOM 150 C ALA A 10 11.260 -1.722 10.068 1.00 0.35 C ATOM 151 O ALA A 10 11.680 -1.381 11.174 1.00 0.43 O ATOM 152 CB ALA A 10 9.395 -2.949 11.203 1.00 0.41 C ATOM 0 H ALA A 10 10.357 -4.217 9.119 1.00 0.30 H new ATOM 0 HA ALA A 10 9.178 -1.550 9.612 1.00 0.33 H new ATOM 0 HB1 ALA A 10 9.374 -2.183 11.979 1.00 0.41 H new ATOM 0 HB2 ALA A 10 8.392 -3.354 11.066 1.00 0.41 H new ATOM 0 HB3 ALA A 10 10.072 -3.749 11.502 1.00 0.41 H new ATOM 158 N GLN A 11 11.972 -1.617 8.957 1.00 0.34 N ATOM 159 CA GLN A 11 13.291 -1.004 8.940 1.00 0.40 C ATOM 160 C GLN A 11 13.151 0.447 8.516 1.00 0.35 C ATOM 161 O GLN A 11 12.048 0.993 8.531 1.00 0.37 O ATOM 162 CB GLN A 11 14.208 -1.727 7.950 1.00 0.53 C ATOM 163 CG GLN A 11 14.334 -3.221 8.182 1.00 0.96 C ATOM 164 CD GLN A 11 15.111 -3.900 7.072 1.00 0.90 C ATOM 165 OE1 GLN A 11 16.002 -3.305 6.466 1.00 1.61 O ATOM 166 NE2 GLN A 11 14.775 -5.148 6.792 1.00 0.90 N ATOM 0 H GLN A 11 11.655 -1.952 8.047 1.00 0.34 H new ATOM 0 HA GLN A 11 13.727 -1.072 9.937 1.00 0.40 H new ATOM 0 HB2 GLN A 11 13.834 -1.560 6.940 1.00 0.53 H new ATOM 0 HB3 GLN A 11 15.201 -1.280 8.001 1.00 0.53 H new ATOM 0 HG2 GLN A 11 14.831 -3.400 9.135 1.00 0.96 H new ATOM 0 HG3 GLN A 11 13.340 -3.663 8.253 1.00 0.96 H new ATOM 0 HE21 GLN A 11 14.031 -5.606 7.318 1.00 0.90 H new ATOM 0 HE22 GLN A 11 15.260 -5.653 6.050 1.00 0.90 H new ATOM 175 N SER A 12 14.254 1.075 8.151 1.00 0.38 N ATOM 176 CA SER A 12 14.197 2.381 7.522 1.00 0.40 C ATOM 177 C SER A 12 13.312 2.311 6.275 1.00 0.36 C ATOM 178 O SER A 12 13.278 1.290 5.580 1.00 0.34 O ATOM 179 CB SER A 12 15.605 2.847 7.153 1.00 0.50 C ATOM 180 OG SER A 12 16.427 2.936 8.307 1.00 1.30 O ATOM 0 H SER A 12 15.195 0.704 8.279 1.00 0.38 H new ATOM 0 HA SER A 12 13.768 3.100 8.220 1.00 0.40 H new ATOM 0 HB2 SER A 12 16.047 2.152 6.439 1.00 0.50 H new ATOM 0 HB3 SER A 12 15.554 3.819 6.662 1.00 0.50 H new ATOM 0 HG SER A 12 16.318 3.818 8.719 1.00 1.30 H new ATOM 186 N MET A 13 12.580 3.399 6.028 1.00 0.42 N ATOM 187 CA MET A 13 11.657 3.517 4.895 1.00 0.46 C ATOM 188 C MET A 13 12.325 3.113 3.579 1.00 0.42 C ATOM 189 O MET A 13 11.650 2.737 2.619 1.00 0.45 O ATOM 190 CB MET A 13 11.135 4.956 4.805 1.00 0.61 C ATOM 191 CG MET A 13 10.086 5.170 3.722 1.00 0.68 C ATOM 192 SD MET A 13 8.544 4.298 4.056 1.00 1.29 S ATOM 193 CE MET A 13 8.027 5.097 5.575 1.00 1.00 C ATOM 0 H MET A 13 12.611 4.233 6.615 1.00 0.42 H new ATOM 0 HA MET A 13 10.824 2.835 5.063 1.00 0.46 H new ATOM 0 HB2 MET A 13 10.710 5.238 5.768 1.00 0.61 H new ATOM 0 HB3 MET A 13 11.975 5.625 4.619 1.00 0.61 H new ATOM 0 HG2 MET A 13 9.881 6.236 3.627 1.00 0.68 H new ATOM 0 HG3 MET A 13 10.486 4.836 2.765 1.00 0.68 H new ATOM 0 HE1 MET A 13 6.990 4.839 5.787 1.00 1.00 H new ATOM 0 HE2 MET A 13 8.660 4.761 6.396 1.00 1.00 H new ATOM 0 HE3 MET A 13 8.117 6.178 5.466 1.00 1.00 H new ATOM 203 N ASN A 14 13.652 3.201 3.549 1.00 0.41 N ATOM 204 CA ASN A 14 14.436 2.755 2.405 1.00 0.45 C ATOM 205 C ASN A 14 14.125 1.300 2.070 1.00 0.41 C ATOM 206 O ASN A 14 13.856 0.971 0.918 1.00 0.47 O ATOM 207 CB ASN A 14 15.932 2.899 2.698 1.00 0.52 C ATOM 208 CG ASN A 14 16.796 2.423 1.544 1.00 1.32 C ATOM 209 OD1 ASN A 14 16.445 2.589 0.378 1.00 2.26 O ATOM 210 ND2 ASN A 14 17.921 1.809 1.860 1.00 1.85 N ATOM 0 H ASN A 14 14.210 3.582 4.313 1.00 0.41 H new ATOM 0 HA ASN A 14 14.171 3.379 1.552 1.00 0.45 H new ATOM 0 HB2 ASN A 14 16.159 3.944 2.911 1.00 0.52 H new ATOM 0 HB3 ASN A 14 16.181 2.329 3.594 1.00 0.52 H new ATOM 0 HD21 ASN A 14 18.532 1.454 1.125 1.00 1.85 H new ATOM 0 HD22 ASN A 14 18.179 1.690 2.840 1.00 1.85 H new ATOM 217 N SER A 15 14.116 0.443 3.089 1.00 0.36 N ATOM 218 CA SER A 15 13.921 -0.985 2.883 1.00 0.36 C ATOM 219 C SER A 15 12.452 -1.291 2.610 1.00 0.32 C ATOM 220 O SER A 15 12.133 -2.168 1.814 1.00 0.32 O ATOM 221 CB SER A 15 14.388 -1.771 4.108 1.00 0.38 C ATOM 222 OG SER A 15 15.729 -1.454 4.445 1.00 1.20 O ATOM 0 H SER A 15 14.242 0.715 4.064 1.00 0.36 H new ATOM 0 HA SER A 15 14.513 -1.286 2.019 1.00 0.36 H new ATOM 0 HB2 SER A 15 13.737 -1.551 4.954 1.00 0.38 H new ATOM 0 HB3 SER A 15 14.304 -2.840 3.911 1.00 0.38 H new ATOM 0 HG SER A 15 16.021 -2.019 5.191 1.00 1.20 H new ATOM 228 N ALA A 16 11.564 -0.567 3.288 1.00 0.31 N ATOM 229 CA ALA A 16 10.127 -0.719 3.082 1.00 0.32 C ATOM 230 C ALA A 16 9.747 -0.479 1.625 1.00 0.30 C ATOM 231 O ALA A 16 9.096 -1.317 1.000 1.00 0.29 O ATOM 232 CB ALA A 16 9.360 0.233 3.987 1.00 0.38 C ATOM 0 H ALA A 16 11.816 0.132 3.986 1.00 0.31 H new ATOM 0 HA ALA A 16 9.860 -1.745 3.336 1.00 0.32 H new ATOM 0 HB1 ALA A 16 8.290 0.108 3.822 1.00 0.38 H new ATOM 0 HB2 ALA A 16 9.595 0.014 5.029 1.00 0.38 H new ATOM 0 HB3 ALA A 16 9.645 1.260 3.759 1.00 0.38 H new ATOM 238 N LEU A 17 10.175 0.654 1.082 1.00 0.31 N ATOM 239 CA LEU A 17 9.876 0.999 -0.303 1.00 0.33 C ATOM 240 C LEU A 17 10.650 0.099 -1.263 1.00 0.32 C ATOM 241 O LEU A 17 10.165 -0.231 -2.342 1.00 0.35 O ATOM 242 CB LEU A 17 10.199 2.472 -0.557 1.00 0.38 C ATOM 243 CG LEU A 17 9.389 3.455 0.290 1.00 0.46 C ATOM 244 CD1 LEU A 17 9.815 4.884 0.006 1.00 0.92 C ATOM 245 CD2 LEU A 17 7.898 3.282 0.031 1.00 0.73 C ATOM 0 H LEU A 17 10.730 1.350 1.579 1.00 0.31 H new ATOM 0 HA LEU A 17 8.812 0.841 -0.481 1.00 0.33 H new ATOM 0 HB2 LEU A 17 11.260 2.636 -0.366 1.00 0.38 H new ATOM 0 HB3 LEU A 17 10.027 2.692 -1.611 1.00 0.38 H new ATOM 0 HG LEU A 17 9.584 3.241 1.341 1.00 0.46 H new ATOM 0 HD11 LEU A 17 9.227 5.568 0.618 1.00 0.92 H new ATOM 0 HD12 LEU A 17 10.872 5.002 0.243 1.00 0.92 H new ATOM 0 HD13 LEU A 17 9.652 5.110 -1.048 1.00 0.92 H new ATOM 0 HD21 LEU A 17 7.338 3.990 0.642 1.00 0.73 H new ATOM 0 HD22 LEU A 17 7.688 3.467 -1.022 1.00 0.73 H new ATOM 0 HD23 LEU A 17 7.600 2.265 0.288 1.00 0.73 H new ATOM 257 N GLN A 18 11.848 -0.300 -0.853 1.00 0.34 N ATOM 258 CA GLN A 18 12.660 -1.231 -1.633 1.00 0.39 C ATOM 259 C GLN A 18 11.946 -2.572 -1.771 1.00 0.33 C ATOM 260 O GLN A 18 11.816 -3.111 -2.872 1.00 0.34 O ATOM 261 CB GLN A 18 14.016 -1.429 -0.950 1.00 0.49 C ATOM 262 CG GLN A 18 14.972 -2.335 -1.702 1.00 1.07 C ATOM 263 CD GLN A 18 16.234 -2.611 -0.914 1.00 1.51 C ATOM 264 OE1 GLN A 18 16.215 -2.671 0.316 1.00 2.06 O ATOM 265 NE2 GLN A 18 17.343 -2.766 -1.610 1.00 2.19 N ATOM 0 H GLN A 18 12.281 0.007 0.018 1.00 0.34 H new ATOM 0 HA GLN A 18 12.815 -0.816 -2.629 1.00 0.39 H new ATOM 0 HB2 GLN A 18 14.487 -0.455 -0.817 1.00 0.49 H new ATOM 0 HB3 GLN A 18 13.851 -1.842 0.045 1.00 0.49 H new ATOM 0 HG2 GLN A 18 14.474 -3.277 -1.930 1.00 1.07 H new ATOM 0 HG3 GLN A 18 15.234 -1.874 -2.655 1.00 1.07 H new ATOM 0 HE21 GLN A 18 17.318 -2.709 -2.628 1.00 2.19 H new ATOM 0 HE22 GLN A 18 18.226 -2.943 -1.130 1.00 2.19 H new ATOM 274 N ALA A 19 11.465 -3.090 -0.648 1.00 0.29 N ATOM 275 CA ALA A 19 10.745 -4.351 -0.636 1.00 0.28 C ATOM 276 C ALA A 19 9.438 -4.224 -1.400 1.00 0.26 C ATOM 277 O ALA A 19 9.003 -5.168 -2.051 1.00 0.28 O ATOM 278 CB ALA A 19 10.488 -4.807 0.790 1.00 0.31 C ATOM 0 H ALA A 19 11.563 -2.652 0.268 1.00 0.29 H new ATOM 0 HA ALA A 19 11.361 -5.103 -1.129 1.00 0.28 H new ATOM 0 HB1 ALA A 19 9.948 -5.753 0.778 1.00 0.31 H new ATOM 0 HB2 ALA A 19 11.439 -4.939 1.307 1.00 0.31 H new ATOM 0 HB3 ALA A 19 9.893 -4.056 1.310 1.00 0.31 H new ATOM 284 N LEU A 20 8.821 -3.048 -1.326 1.00 0.27 N ATOM 285 CA LEU A 20 7.575 -2.784 -2.037 1.00 0.32 C ATOM 286 C LEU A 20 7.817 -2.793 -3.545 1.00 0.33 C ATOM 287 O LEU A 20 7.041 -3.364 -4.306 1.00 0.36 O ATOM 288 CB LEU A 20 6.993 -1.436 -1.605 1.00 0.38 C ATOM 289 CG LEU A 20 5.655 -1.060 -2.245 1.00 0.58 C ATOM 290 CD1 LEU A 20 4.574 -2.056 -1.857 1.00 1.03 C ATOM 291 CD2 LEU A 20 5.259 0.352 -1.848 1.00 0.95 C ATOM 0 H LEU A 20 9.166 -2.260 -0.778 1.00 0.27 H new ATOM 0 HA LEU A 20 6.860 -3.569 -1.791 1.00 0.32 H new ATOM 0 HB2 LEU A 20 6.868 -1.444 -0.522 1.00 0.38 H new ATOM 0 HB3 LEU A 20 7.718 -0.656 -1.836 1.00 0.38 H new ATOM 0 HG LEU A 20 5.768 -1.093 -3.329 1.00 0.58 H new ATOM 0 HD11 LEU A 20 3.631 -1.770 -2.323 1.00 1.03 H new ATOM 0 HD12 LEU A 20 4.858 -3.052 -2.196 1.00 1.03 H new ATOM 0 HD13 LEU A 20 4.456 -2.061 -0.773 1.00 1.03 H new ATOM 0 HD21 LEU A 20 4.305 0.606 -2.311 1.00 0.95 H new ATOM 0 HD22 LEU A 20 5.164 0.412 -0.764 1.00 0.95 H new ATOM 0 HD23 LEU A 20 6.023 1.052 -2.184 1.00 0.95 H new ATOM 303 N ALA A 21 8.930 -2.192 -3.950 1.00 0.33 N ATOM 304 CA ALA A 21 9.254 -2.042 -5.365 1.00 0.39 C ATOM 305 C ALA A 21 9.423 -3.409 -6.012 1.00 0.38 C ATOM 306 O ALA A 21 8.881 -3.683 -7.083 1.00 0.44 O ATOM 307 CB ALA A 21 10.520 -1.213 -5.536 1.00 0.44 C ATOM 0 H ALA A 21 9.626 -1.799 -3.316 1.00 0.33 H new ATOM 0 HA ALA A 21 8.433 -1.521 -5.858 1.00 0.39 H new ATOM 0 HB1 ALA A 21 10.747 -1.111 -6.597 1.00 0.44 H new ATOM 0 HB2 ALA A 21 10.370 -0.225 -5.100 1.00 0.44 H new ATOM 0 HB3 ALA A 21 11.350 -1.709 -5.033 1.00 0.44 H new ATOM 313 N LYS A 22 10.180 -4.257 -5.332 1.00 0.36 N ATOM 314 CA LYS A 22 10.440 -5.622 -5.777 1.00 0.42 C ATOM 315 C LYS A 22 9.156 -6.455 -5.762 1.00 0.37 C ATOM 316 O LYS A 22 9.018 -7.421 -6.512 1.00 0.47 O ATOM 317 CB LYS A 22 11.482 -6.260 -4.846 1.00 0.53 C ATOM 318 CG LYS A 22 12.029 -7.608 -5.305 1.00 1.22 C ATOM 319 CD LYS A 22 13.159 -7.447 -6.316 1.00 1.84 C ATOM 320 CE LYS A 22 12.649 -7.062 -7.691 1.00 2.65 C ATOM 321 NZ LYS A 22 11.967 -8.196 -8.366 1.00 3.41 N ATOM 0 H LYS A 22 10.635 -4.018 -4.451 1.00 0.36 H new ATOM 0 HA LYS A 22 10.816 -5.595 -6.800 1.00 0.42 H new ATOM 0 HB2 LYS A 22 12.316 -5.568 -4.733 1.00 0.53 H new ATOM 0 HB3 LYS A 22 11.035 -6.385 -3.860 1.00 0.53 H new ATOM 0 HG2 LYS A 22 12.391 -8.166 -4.442 1.00 1.22 H new ATOM 0 HG3 LYS A 22 11.225 -8.194 -5.749 1.00 1.22 H new ATOM 0 HD2 LYS A 22 13.854 -6.686 -5.962 1.00 1.84 H new ATOM 0 HD3 LYS A 22 13.717 -8.381 -6.386 1.00 1.84 H new ATOM 0 HE2 LYS A 22 11.957 -6.224 -7.600 1.00 2.65 H new ATOM 0 HE3 LYS A 22 13.483 -6.722 -8.305 1.00 2.65 H new ATOM 0 HZ1 LYS A 22 11.799 -7.956 -9.364 1.00 3.41 H new ATOM 0 HZ2 LYS A 22 12.566 -9.044 -8.310 1.00 3.41 H new ATOM 0 HZ3 LYS A 22 11.058 -8.383 -7.897 1.00 3.41 H new ATOM 335 N GLN A 23 8.219 -6.056 -4.913 1.00 0.33 N ATOM 336 CA GLN A 23 7.053 -6.867 -4.607 1.00 0.39 C ATOM 337 C GLN A 23 5.847 -6.527 -5.489 1.00 0.40 C ATOM 338 O GLN A 23 4.971 -7.367 -5.688 1.00 0.49 O ATOM 339 CB GLN A 23 6.712 -6.672 -3.132 1.00 0.52 C ATOM 340 CG GLN A 23 5.851 -7.760 -2.530 1.00 0.76 C ATOM 341 CD GLN A 23 5.886 -7.741 -1.010 1.00 0.78 C ATOM 342 OE1 GLN A 23 5.703 -8.767 -0.357 1.00 1.52 O ATOM 343 NE2 GLN A 23 6.142 -6.575 -0.433 1.00 1.29 N ATOM 0 H GLN A 23 8.247 -5.164 -4.419 1.00 0.33 H new ATOM 0 HA GLN A 23 7.292 -7.910 -4.814 1.00 0.39 H new ATOM 0 HB2 GLN A 23 7.640 -6.607 -2.565 1.00 0.52 H new ATOM 0 HB3 GLN A 23 6.200 -5.717 -3.015 1.00 0.52 H new ATOM 0 HG2 GLN A 23 4.823 -7.638 -2.870 1.00 0.76 H new ATOM 0 HG3 GLN A 23 6.192 -8.731 -2.888 1.00 0.76 H new ATOM 0 HE21 GLN A 23 6.289 -5.744 -1.006 1.00 1.29 H new ATOM 0 HE22 GLN A 23 6.192 -6.509 0.584 1.00 1.29 H new ATOM 352 N THR A 24 5.787 -5.304 -6.004 1.00 0.38 N ATOM 353 CA THR A 24 4.688 -4.914 -6.886 1.00 0.47 C ATOM 354 C THR A 24 5.188 -4.560 -8.285 1.00 0.48 C ATOM 355 O THR A 24 4.401 -4.215 -9.170 1.00 0.76 O ATOM 356 CB THR A 24 3.891 -3.725 -6.315 1.00 0.54 C ATOM 357 OG1 THR A 24 4.783 -2.673 -5.932 1.00 0.62 O ATOM 358 CG2 THR A 24 3.053 -4.148 -5.119 1.00 0.62 C ATOM 0 H THR A 24 6.476 -4.572 -5.830 1.00 0.38 H new ATOM 0 HA THR A 24 4.028 -5.779 -6.954 1.00 0.47 H new ATOM 0 HB THR A 24 3.219 -3.366 -7.095 1.00 0.54 H new ATOM 0 HG1 THR A 24 5.420 -3.010 -5.268 1.00 0.62 H new ATOM 0 HG21 THR A 24 2.502 -3.288 -4.738 1.00 0.62 H new ATOM 0 HG22 THR A 24 2.350 -4.923 -5.423 1.00 0.62 H new ATOM 0 HG23 THR A 24 3.705 -4.536 -4.337 1.00 0.62 H new ATOM 366 N ASP A 25 6.508 -4.652 -8.463 1.00 0.41 N ATOM 367 CA ASP A 25 7.169 -4.351 -9.737 1.00 0.49 C ATOM 368 C ASP A 25 6.864 -2.919 -10.171 1.00 0.49 C ATOM 369 O ASP A 25 6.558 -2.653 -11.331 1.00 0.72 O ATOM 370 CB ASP A 25 6.750 -5.349 -10.826 1.00 0.68 C ATOM 371 CG ASP A 25 7.691 -5.336 -12.020 1.00 1.29 C ATOM 372 OD1 ASP A 25 8.809 -5.888 -11.924 1.00 1.57 O ATOM 373 OD2 ASP A 25 7.313 -4.766 -13.067 1.00 2.11 O ATOM 0 H ASP A 25 7.152 -4.938 -7.725 1.00 0.41 H new ATOM 0 HA ASP A 25 8.245 -4.447 -9.592 1.00 0.49 H new ATOM 0 HB2 ASP A 25 6.720 -6.353 -10.402 1.00 0.68 H new ATOM 0 HB3 ASP A 25 5.740 -5.114 -11.161 1.00 0.68 H new ATOM 378 N THR A 26 6.943 -1.999 -9.226 1.00 0.34 N ATOM 379 CA THR A 26 6.651 -0.600 -9.491 1.00 0.40 C ATOM 380 C THR A 26 7.909 0.240 -9.283 1.00 0.38 C ATOM 381 O THR A 26 8.897 -0.241 -8.725 1.00 0.40 O ATOM 382 CB THR A 26 5.532 -0.102 -8.557 1.00 0.46 C ATOM 383 OG1 THR A 26 4.701 -1.210 -8.178 1.00 0.76 O ATOM 384 CG2 THR A 26 4.670 0.956 -9.238 1.00 0.72 C ATOM 0 H THR A 26 7.209 -2.197 -8.261 1.00 0.34 H new ATOM 0 HA THR A 26 6.318 -0.501 -10.524 1.00 0.40 H new ATOM 0 HB THR A 26 5.997 0.345 -7.678 1.00 0.46 H new ATOM 0 HG1 THR A 26 4.976 -1.539 -7.297 1.00 0.76 H new ATOM 0 HG21 THR A 26 3.890 1.286 -8.552 1.00 0.72 H new ATOM 0 HG22 THR A 26 5.291 1.807 -9.518 1.00 0.72 H new ATOM 0 HG23 THR A 26 4.212 0.532 -10.132 1.00 0.72 H new ATOM 392 N GLN A 27 7.876 1.488 -9.727 1.00 0.41 N ATOM 393 CA GLN A 27 9.024 2.371 -9.590 1.00 0.44 C ATOM 394 C GLN A 27 8.846 3.270 -8.375 1.00 0.46 C ATOM 395 O GLN A 27 7.915 4.078 -8.315 1.00 0.47 O ATOM 396 CB GLN A 27 9.211 3.217 -10.849 1.00 0.50 C ATOM 397 CG GLN A 27 10.472 4.066 -10.823 1.00 1.05 C ATOM 398 CD GLN A 27 11.733 3.231 -10.901 1.00 1.67 C ATOM 399 OE1 GLN A 27 12.270 2.787 -9.883 1.00 2.39 O ATOM 400 NE2 GLN A 27 12.222 3.027 -12.112 1.00 2.31 N ATOM 0 H GLN A 27 7.068 1.911 -10.184 1.00 0.41 H new ATOM 0 HA GLN A 27 9.916 1.759 -9.454 1.00 0.44 H new ATOM 0 HB2 GLN A 27 9.242 2.560 -11.718 1.00 0.50 H new ATOM 0 HB3 GLN A 27 8.346 3.868 -10.972 1.00 0.50 H new ATOM 0 HG2 GLN A 27 10.452 4.767 -11.657 1.00 1.05 H new ATOM 0 HG3 GLN A 27 10.488 4.659 -9.909 1.00 1.05 H new ATOM 0 HE21 GLN A 27 11.745 3.413 -12.926 1.00 2.31 H new ATOM 0 HE22 GLN A 27 13.077 2.483 -12.232 1.00 2.31 H new ATOM 409 N LEU A 28 9.743 3.125 -7.414 1.00 0.51 N ATOM 410 CA LEU A 28 9.667 3.874 -6.166 1.00 0.55 C ATOM 411 C LEU A 28 10.755 4.937 -6.110 1.00 0.58 C ATOM 412 O LEU A 28 11.948 4.622 -6.072 1.00 0.71 O ATOM 413 CB LEU A 28 9.789 2.935 -4.958 1.00 0.69 C ATOM 414 CG LEU A 28 8.487 2.264 -4.487 1.00 0.78 C ATOM 415 CD1 LEU A 28 7.461 3.314 -4.084 1.00 1.51 C ATOM 416 CD2 LEU A 28 7.916 1.348 -5.562 1.00 1.30 C ATOM 0 H LEU A 28 10.539 2.491 -7.473 1.00 0.51 H new ATOM 0 HA LEU A 28 8.695 4.365 -6.129 1.00 0.55 H new ATOM 0 HB2 LEU A 28 10.509 2.154 -5.202 1.00 0.69 H new ATOM 0 HB3 LEU A 28 10.204 3.501 -4.124 1.00 0.69 H new ATOM 0 HG LEU A 28 8.723 1.653 -3.616 1.00 0.78 H new ATOM 0 HD11 LEU A 28 6.547 2.821 -3.754 1.00 1.51 H new ATOM 0 HD12 LEU A 28 7.861 3.920 -3.271 1.00 1.51 H new ATOM 0 HD13 LEU A 28 7.240 3.954 -4.939 1.00 1.51 H new ATOM 0 HD21 LEU A 28 6.997 0.889 -5.198 1.00 1.30 H new ATOM 0 HD22 LEU A 28 7.701 1.929 -6.459 1.00 1.30 H new ATOM 0 HD23 LEU A 28 8.641 0.569 -5.799 1.00 1.30 H new ATOM 428 N LEU A 29 10.337 6.193 -6.103 1.00 0.53 N ATOM 429 CA LEU A 29 11.257 7.310 -6.031 1.00 0.60 C ATOM 430 C LEU A 29 11.198 7.927 -4.646 1.00 0.63 C ATOM 431 O LEU A 29 10.176 8.488 -4.248 1.00 0.66 O ATOM 432 CB LEU A 29 10.922 8.377 -7.083 1.00 0.65 C ATOM 433 CG LEU A 29 11.116 7.970 -8.553 1.00 1.17 C ATOM 434 CD1 LEU A 29 12.451 7.269 -8.752 1.00 1.90 C ATOM 435 CD2 LEU A 29 9.965 7.101 -9.036 1.00 2.03 C ATOM 0 H LEU A 29 9.354 6.463 -6.147 1.00 0.53 H new ATOM 0 HA LEU A 29 12.262 6.938 -6.231 1.00 0.60 H new ATOM 0 HB2 LEU A 29 9.883 8.678 -6.946 1.00 0.65 H new ATOM 0 HB3 LEU A 29 11.537 9.255 -6.887 1.00 0.65 H new ATOM 0 HG LEU A 29 11.122 8.879 -9.154 1.00 1.17 H new ATOM 0 HD11 LEU A 29 12.564 6.991 -9.800 1.00 1.90 H new ATOM 0 HD12 LEU A 29 13.261 7.940 -8.465 1.00 1.90 H new ATOM 0 HD13 LEU A 29 12.487 6.372 -8.133 1.00 1.90 H new ATOM 0 HD21 LEU A 29 10.128 6.828 -10.079 1.00 2.03 H new ATOM 0 HD22 LEU A 29 9.911 6.198 -8.428 1.00 2.03 H new ATOM 0 HD23 LEU A 29 9.030 7.654 -8.948 1.00 2.03 H new ATOM 447 N TYR A 30 12.284 7.809 -3.910 1.00 0.65 N ATOM 448 CA TYR A 30 12.345 8.336 -2.561 1.00 0.72 C ATOM 449 C TYR A 30 13.718 8.927 -2.284 1.00 0.77 C ATOM 450 O TYR A 30 14.735 8.419 -2.761 1.00 0.82 O ATOM 451 CB TYR A 30 12.006 7.248 -1.537 1.00 0.72 C ATOM 452 CG TYR A 30 12.840 5.992 -1.657 1.00 0.69 C ATOM 453 CD1 TYR A 30 12.432 4.943 -2.474 1.00 0.65 C ATOM 454 CD2 TYR A 30 14.024 5.849 -0.949 1.00 0.80 C ATOM 455 CE1 TYR A 30 13.182 3.789 -2.580 1.00 0.71 C ATOM 456 CE2 TYR A 30 14.781 4.701 -1.052 1.00 0.88 C ATOM 457 CZ TYR A 30 14.356 3.673 -1.869 1.00 0.83 C ATOM 458 OH TYR A 30 15.107 2.524 -1.972 1.00 0.96 O ATOM 0 H TYR A 30 13.140 7.351 -4.224 1.00 0.65 H new ATOM 0 HA TYR A 30 11.604 9.130 -2.468 1.00 0.72 H new ATOM 0 HB2 TYR A 30 12.132 7.658 -0.535 1.00 0.72 H new ATOM 0 HB3 TYR A 30 10.954 6.982 -1.643 1.00 0.72 H new ATOM 0 HD1 TYR A 30 11.513 5.033 -3.035 1.00 0.65 H new ATOM 0 HD2 TYR A 30 14.359 6.650 -0.306 1.00 0.80 H new ATOM 0 HE1 TYR A 30 12.850 2.982 -3.217 1.00 0.71 H new ATOM 0 HE2 TYR A 30 15.702 4.607 -0.496 1.00 0.88 H new ATOM 0 HH TYR A 30 15.668 2.427 -1.174 1.00 0.96 H new ATOM 468 N SER A 31 13.734 10.012 -1.541 1.00 0.85 N ATOM 469 CA SER A 31 14.973 10.679 -1.205 1.00 0.97 C ATOM 470 C SER A 31 15.381 10.332 0.229 1.00 0.88 C ATOM 471 O SER A 31 14.687 10.678 1.184 1.00 0.85 O ATOM 472 CB SER A 31 14.786 12.185 -1.375 1.00 1.20 C ATOM 473 OG SER A 31 14.231 12.483 -2.646 1.00 1.78 O ATOM 0 H SER A 31 12.899 10.453 -1.156 1.00 0.85 H new ATOM 0 HA SER A 31 15.770 10.345 -1.869 1.00 0.97 H new ATOM 0 HB2 SER A 31 14.133 12.566 -0.590 1.00 1.20 H new ATOM 0 HB3 SER A 31 15.746 12.690 -1.265 1.00 1.20 H new ATOM 0 HG SER A 31 14.118 13.452 -2.734 1.00 1.78 H new ATOM 479 N PRO A 32 16.521 9.625 0.379 1.00 0.96 N ATOM 480 CA PRO A 32 16.996 9.111 1.673 1.00 0.99 C ATOM 481 C PRO A 32 17.175 10.199 2.726 1.00 1.01 C ATOM 482 O PRO A 32 16.835 10.005 3.895 1.00 1.05 O ATOM 483 CB PRO A 32 18.349 8.476 1.337 1.00 1.23 C ATOM 484 CG PRO A 32 18.288 8.187 -0.121 1.00 1.37 C ATOM 485 CD PRO A 32 17.440 9.272 -0.717 1.00 1.12 C ATOM 0 HA PRO A 32 16.274 8.420 2.108 1.00 0.99 H new ATOM 0 HB2 PRO A 32 19.171 9.152 1.571 1.00 1.23 H new ATOM 0 HB3 PRO A 32 18.511 7.565 1.913 1.00 1.23 H new ATOM 0 HG2 PRO A 32 19.285 8.184 -0.561 1.00 1.37 H new ATOM 0 HG3 PRO A 32 17.854 7.205 -0.307 1.00 1.37 H new ATOM 0 HD2 PRO A 32 18.041 10.126 -1.029 1.00 1.12 H new ATOM 0 HD3 PRO A 32 16.901 8.923 -1.598 1.00 1.12 H new ATOM 493 N GLU A 33 17.715 11.336 2.316 1.00 1.09 N ATOM 494 CA GLU A 33 17.941 12.452 3.231 1.00 1.26 C ATOM 495 C GLU A 33 16.645 13.216 3.501 1.00 1.23 C ATOM 496 O GLU A 33 16.507 13.874 4.529 1.00 1.39 O ATOM 497 CB GLU A 33 19.038 13.397 2.713 1.00 1.48 C ATOM 498 CG GLU A 33 19.308 13.306 1.217 1.00 1.99 C ATOM 499 CD GLU A 33 18.094 13.603 0.369 1.00 2.43 C ATOM 500 OE1 GLU A 33 17.779 14.791 0.159 1.00 2.96 O ATOM 501 OE2 GLU A 33 17.456 12.642 -0.096 1.00 2.83 O ATOM 0 H GLU A 33 18.006 11.514 1.355 1.00 1.09 H new ATOM 0 HA GLU A 33 18.288 12.032 4.175 1.00 1.26 H new ATOM 0 HB2 GLU A 33 18.758 14.422 2.955 1.00 1.48 H new ATOM 0 HB3 GLU A 33 19.963 13.184 3.248 1.00 1.48 H new ATOM 0 HG2 GLU A 33 20.104 14.004 0.956 1.00 1.99 H new ATOM 0 HG3 GLU A 33 19.671 12.306 0.981 1.00 1.99 H new ATOM 508 N ASP A 34 15.688 13.105 2.589 1.00 1.12 N ATOM 509 CA ASP A 34 14.429 13.837 2.718 1.00 1.23 C ATOM 510 C ASP A 34 13.454 13.078 3.613 1.00 1.17 C ATOM 511 O ASP A 34 12.596 13.677 4.262 1.00 1.38 O ATOM 512 CB ASP A 34 13.808 14.087 1.341 1.00 1.33 C ATOM 513 CG ASP A 34 12.533 14.909 1.407 1.00 1.71 C ATOM 514 OD1 ASP A 34 12.621 16.132 1.636 1.00 2.14 O ATOM 515 OD2 ASP A 34 11.430 14.330 1.257 1.00 2.22 O ATOM 0 H ASP A 34 15.756 12.520 1.756 1.00 1.12 H new ATOM 0 HA ASP A 34 14.641 14.801 3.181 1.00 1.23 H new ATOM 0 HB2 ASP A 34 14.533 14.600 0.709 1.00 1.33 H new ATOM 0 HB3 ASP A 34 13.593 13.130 0.866 1.00 1.33 H new ATOM 520 N ILE A 35 13.610 11.760 3.671 1.00 0.97 N ATOM 521 CA ILE A 35 12.766 10.931 4.523 1.00 0.97 C ATOM 522 C ILE A 35 13.464 10.645 5.849 1.00 1.02 C ATOM 523 O ILE A 35 12.907 9.986 6.727 1.00 1.09 O ATOM 524 CB ILE A 35 12.407 9.594 3.838 1.00 0.88 C ATOM 525 CG1 ILE A 35 13.677 8.801 3.508 1.00 0.78 C ATOM 526 CG2 ILE A 35 11.582 9.846 2.582 1.00 0.95 C ATOM 527 CD1 ILE A 35 13.416 7.478 2.824 1.00 0.82 C ATOM 0 H ILE A 35 14.311 11.244 3.140 1.00 0.97 H new ATOM 0 HA ILE A 35 11.845 11.486 4.705 1.00 0.97 H new ATOM 0 HB ILE A 35 11.807 9.000 4.527 1.00 0.88 H new ATOM 0 HG12 ILE A 35 14.317 9.409 2.868 1.00 0.78 H new ATOM 0 HG13 ILE A 35 14.229 8.619 4.430 1.00 0.78 H new ATOM 0 HG21 ILE A 35 11.337 8.894 2.111 1.00 0.95 H new ATOM 0 HG22 ILE A 35 10.662 10.366 2.849 1.00 0.95 H new ATOM 0 HG23 ILE A 35 12.156 10.458 1.886 1.00 0.95 H new ATOM 0 HD11 ILE A 35 14.364 6.978 2.624 1.00 0.82 H new ATOM 0 HD12 ILE A 35 12.803 6.849 3.470 1.00 0.82 H new ATOM 0 HD13 ILE A 35 12.892 7.652 1.884 1.00 0.82 H new ATOM 539 N GLY A 36 14.701 11.123 5.969 1.00 1.08 N ATOM 540 CA GLY A 36 15.436 11.024 7.222 1.00 1.25 C ATOM 541 C GLY A 36 15.800 9.601 7.607 1.00 1.17 C ATOM 542 O GLY A 36 16.343 9.371 8.688 1.00 1.40 O ATOM 0 H GLY A 36 15.212 11.581 5.214 1.00 1.08 H new ATOM 0 HA2 GLY A 36 16.349 11.615 7.145 1.00 1.25 H new ATOM 0 HA3 GLY A 36 14.838 11.465 8.019 1.00 1.25 H new ATOM 546 N GLY A 37 15.508 8.650 6.729 1.00 0.97 N ATOM 547 CA GLY A 37 15.784 7.256 7.017 1.00 0.96 C ATOM 548 C GLY A 37 15.008 6.748 8.219 1.00 0.88 C ATOM 549 O GLY A 37 15.513 5.933 8.991 1.00 1.05 O ATOM 0 H GLY A 37 15.083 8.821 5.818 1.00 0.97 H new ATOM 0 HA2 GLY A 37 15.534 6.651 6.145 1.00 0.96 H new ATOM 0 HA3 GLY A 37 16.852 7.130 7.197 1.00 0.96 H new ATOM 553 N LEU A 38 13.773 7.216 8.371 1.00 0.77 N ATOM 554 CA LEU A 38 12.941 6.833 9.507 1.00 0.83 C ATOM 555 C LEU A 38 12.446 5.401 9.329 1.00 0.66 C ATOM 556 O LEU A 38 12.408 4.896 8.208 1.00 0.67 O ATOM 557 CB LEU A 38 11.765 7.817 9.658 1.00 1.06 C ATOM 558 CG LEU A 38 10.853 7.984 8.432 1.00 1.05 C ATOM 559 CD1 LEU A 38 9.797 6.889 8.371 1.00 1.72 C ATOM 560 CD2 LEU A 38 10.194 9.357 8.447 1.00 1.20 C ATOM 0 H LEU A 38 13.326 7.862 7.721 1.00 0.77 H new ATOM 0 HA LEU A 38 13.534 6.876 10.421 1.00 0.83 H new ATOM 0 HB2 LEU A 38 11.152 7.491 10.498 1.00 1.06 H new ATOM 0 HB3 LEU A 38 12.169 8.795 9.919 1.00 1.06 H new ATOM 0 HG LEU A 38 11.473 7.898 7.540 1.00 1.05 H new ATOM 0 HD11 LEU A 38 9.169 7.037 7.492 1.00 1.72 H new ATOM 0 HD12 LEU A 38 10.285 5.916 8.309 1.00 1.72 H new ATOM 0 HD13 LEU A 38 9.180 6.928 9.268 1.00 1.72 H new ATOM 0 HD21 LEU A 38 9.551 9.462 7.573 1.00 1.20 H new ATOM 0 HD22 LEU A 38 9.596 9.464 9.352 1.00 1.20 H new ATOM 0 HD23 LEU A 38 10.963 10.130 8.426 1.00 1.20 H new ATOM 572 N ARG A 39 12.083 4.739 10.425 1.00 0.68 N ATOM 573 CA ARG A 39 11.624 3.355 10.340 1.00 0.59 C ATOM 574 C ARG A 39 10.131 3.303 10.055 1.00 0.52 C ATOM 575 O ARG A 39 9.351 4.085 10.596 1.00 0.62 O ATOM 576 CB ARG A 39 11.957 2.538 11.604 1.00 0.66 C ATOM 577 CG ARG A 39 11.225 2.956 12.877 1.00 0.76 C ATOM 578 CD ARG A 39 11.770 4.244 13.470 1.00 1.12 C ATOM 579 NE ARG A 39 13.213 4.185 13.682 1.00 2.00 N ATOM 580 CZ ARG A 39 13.797 4.324 14.872 1.00 2.70 C ATOM 581 NH1 ARG A 39 13.063 4.463 15.967 1.00 2.71 N ATOM 582 NH2 ARG A 39 15.117 4.305 14.959 1.00 3.77 N ATOM 0 H ARG A 39 12.097 5.130 11.367 1.00 0.68 H new ATOM 0 HA ARG A 39 12.165 2.896 9.512 1.00 0.59 H new ATOM 0 HB2 ARG A 39 11.733 1.490 11.406 1.00 0.66 H new ATOM 0 HB3 ARG A 39 13.030 2.606 11.785 1.00 0.66 H new ATOM 0 HG2 ARG A 39 10.165 3.082 12.657 1.00 0.76 H new ATOM 0 HG3 ARG A 39 11.305 2.158 13.616 1.00 0.76 H new ATOM 0 HD2 ARG A 39 11.536 5.076 12.806 1.00 1.12 H new ATOM 0 HD3 ARG A 39 11.273 4.444 14.419 1.00 1.12 H new ATOM 0 HE ARG A 39 13.811 4.028 12.870 1.00 2.00 H new ATOM 0 HH11 ARG A 39 12.045 4.464 15.902 1.00 2.71 H new ATOM 0 HH12 ARG A 39 13.516 4.569 16.875 1.00 2.71 H new ATOM 0 HH21 ARG A 39 15.682 4.185 14.118 1.00 3.77 H new ATOM 0 HH22 ARG A 39 15.570 4.411 15.867 1.00 3.77 H new ATOM 596 N SER A 40 9.749 2.382 9.193 1.00 0.45 N ATOM 597 CA SER A 40 8.374 2.247 8.771 1.00 0.50 C ATOM 598 C SER A 40 7.604 1.306 9.689 1.00 0.49 C ATOM 599 O SER A 40 8.185 0.446 10.358 1.00 0.48 O ATOM 600 CB SER A 40 8.340 1.726 7.334 1.00 0.56 C ATOM 601 OG SER A 40 9.282 0.679 7.154 1.00 0.50 O ATOM 0 H SER A 40 10.385 1.708 8.767 1.00 0.45 H new ATOM 0 HA SER A 40 7.895 3.225 8.822 1.00 0.50 H new ATOM 0 HB2 SER A 40 7.339 1.365 7.097 1.00 0.56 H new ATOM 0 HB3 SER A 40 8.558 2.540 6.642 1.00 0.56 H new ATOM 0 HG SER A 40 8.832 -0.186 7.253 1.00 0.50 H new ATOM 607 N SER A 41 6.296 1.489 9.724 1.00 0.59 N ATOM 608 CA SER A 41 5.420 0.601 10.462 1.00 0.68 C ATOM 609 C SER A 41 4.989 -0.530 9.541 1.00 0.65 C ATOM 610 O SER A 41 4.574 -0.283 8.405 1.00 0.66 O ATOM 611 CB SER A 41 4.203 1.377 10.973 1.00 0.85 C ATOM 612 OG SER A 41 4.608 2.553 11.656 1.00 1.54 O ATOM 0 H SER A 41 5.816 2.251 9.246 1.00 0.59 H new ATOM 0 HA SER A 41 5.943 0.186 11.324 1.00 0.68 H new ATOM 0 HB2 SER A 41 3.556 1.641 10.136 1.00 0.85 H new ATOM 0 HB3 SER A 41 3.618 0.746 11.641 1.00 0.85 H new ATOM 0 HG SER A 41 3.817 3.036 11.973 1.00 1.54 H new ATOM 618 N ALA A 42 5.115 -1.762 10.028 1.00 0.69 N ATOM 619 CA ALA A 42 4.872 -2.953 9.221 1.00 0.72 C ATOM 620 C ALA A 42 3.516 -2.907 8.532 1.00 0.63 C ATOM 621 O ALA A 42 2.468 -2.936 9.186 1.00 0.66 O ATOM 622 CB ALA A 42 4.974 -4.206 10.077 1.00 0.84 C ATOM 0 H ALA A 42 5.388 -1.962 10.990 1.00 0.69 H new ATOM 0 HA ALA A 42 5.639 -2.979 8.447 1.00 0.72 H new ATOM 0 HB1 ALA A 42 4.790 -5.085 9.459 1.00 0.84 H new ATOM 0 HB2 ALA A 42 5.972 -4.270 10.511 1.00 0.84 H new ATOM 0 HB3 ALA A 42 4.233 -4.162 10.876 1.00 0.84 H new ATOM 628 N LEU A 43 3.555 -2.809 7.217 1.00 0.59 N ATOM 629 CA LEU A 43 2.359 -2.867 6.399 1.00 0.54 C ATOM 630 C LEU A 43 2.378 -4.180 5.640 1.00 0.45 C ATOM 631 O LEU A 43 2.978 -4.282 4.572 1.00 0.51 O ATOM 632 CB LEU A 43 2.325 -1.672 5.430 1.00 0.65 C ATOM 633 CG LEU A 43 0.953 -1.318 4.828 1.00 0.83 C ATOM 634 CD1 LEU A 43 0.462 -2.390 3.862 1.00 1.42 C ATOM 635 CD2 LEU A 43 -0.069 -1.098 5.930 1.00 1.42 C ATOM 0 H LEU A 43 4.417 -2.687 6.686 1.00 0.59 H new ATOM 0 HA LEU A 43 1.465 -2.813 7.020 1.00 0.54 H new ATOM 0 HB2 LEU A 43 2.704 -0.795 5.955 1.00 0.65 H new ATOM 0 HB3 LEU A 43 3.015 -1.876 4.611 1.00 0.65 H new ATOM 0 HG LEU A 43 1.075 -0.394 4.262 1.00 0.83 H new ATOM 0 HD11 LEU A 43 -0.509 -2.101 3.460 1.00 1.42 H new ATOM 0 HD12 LEU A 43 1.175 -2.498 3.045 1.00 1.42 H new ATOM 0 HD13 LEU A 43 0.368 -3.339 4.389 1.00 1.42 H new ATOM 0 HD21 LEU A 43 -1.033 -0.849 5.487 1.00 1.42 H new ATOM 0 HD22 LEU A 43 -0.166 -2.007 6.523 1.00 1.42 H new ATOM 0 HD23 LEU A 43 0.258 -0.280 6.572 1.00 1.42 H new ATOM 647 N LYS A 44 1.761 -5.198 6.210 1.00 0.43 N ATOM 648 CA LYS A 44 1.791 -6.513 5.606 1.00 0.43 C ATOM 649 C LYS A 44 0.429 -7.185 5.639 1.00 0.41 C ATOM 650 O LYS A 44 -0.149 -7.423 6.703 1.00 0.50 O ATOM 651 CB LYS A 44 2.859 -7.386 6.270 1.00 0.61 C ATOM 652 CG LYS A 44 2.780 -7.440 7.787 1.00 0.88 C ATOM 653 CD LYS A 44 3.954 -8.214 8.358 1.00 1.15 C ATOM 654 CE LYS A 44 3.977 -9.641 7.838 1.00 1.77 C ATOM 655 NZ LYS A 44 5.335 -10.230 7.898 1.00 2.43 N ATOM 0 H LYS A 44 1.237 -5.139 7.083 1.00 0.43 H new ATOM 0 HA LYS A 44 2.055 -6.388 4.556 1.00 0.43 H new ATOM 0 HB2 LYS A 44 2.775 -8.400 5.879 1.00 0.61 H new ATOM 0 HB3 LYS A 44 3.843 -7.014 5.984 1.00 0.61 H new ATOM 0 HG2 LYS A 44 2.774 -6.428 8.192 1.00 0.88 H new ATOM 0 HG3 LYS A 44 1.845 -7.911 8.091 1.00 0.88 H new ATOM 0 HD2 LYS A 44 4.886 -7.713 8.095 1.00 1.15 H new ATOM 0 HD3 LYS A 44 3.893 -8.222 9.446 1.00 1.15 H new ATOM 0 HE2 LYS A 44 3.290 -10.252 8.424 1.00 1.77 H new ATOM 0 HE3 LYS A 44 3.619 -9.658 6.808 1.00 1.77 H new ATOM 0 HZ1 LYS A 44 5.311 -11.198 7.518 1.00 2.43 H new ATOM 0 HZ2 LYS A 44 5.989 -9.653 7.332 1.00 2.43 H new ATOM 0 HZ3 LYS A 44 5.660 -10.254 8.886 1.00 2.43 H new ATOM 669 N GLY A 45 -0.082 -7.466 4.456 1.00 0.37 N ATOM 670 CA GLY A 45 -1.365 -8.116 4.316 1.00 0.37 C ATOM 671 C GLY A 45 -1.780 -8.174 2.867 1.00 0.33 C ATOM 672 O GLY A 45 -0.951 -7.960 1.981 1.00 0.34 O ATOM 0 H GLY A 45 0.379 -7.251 3.572 1.00 0.37 H new ATOM 0 HA2 GLY A 45 -1.313 -9.125 4.725 1.00 0.37 H new ATOM 0 HA3 GLY A 45 -2.116 -7.576 4.893 1.00 0.37 H new ATOM 676 N ARG A 46 -3.052 -8.435 2.613 1.00 0.35 N ATOM 677 CA ARG A 46 -3.544 -8.481 1.248 1.00 0.36 C ATOM 678 C ARG A 46 -4.226 -7.166 0.901 1.00 0.34 C ATOM 679 O ARG A 46 -5.392 -6.951 1.226 1.00 0.48 O ATOM 680 CB ARG A 46 -4.501 -9.653 1.039 1.00 0.49 C ATOM 681 CG ARG A 46 -4.883 -9.852 -0.419 1.00 0.97 C ATOM 682 CD ARG A 46 -5.741 -11.087 -0.607 1.00 1.13 C ATOM 683 NE ARG A 46 -5.951 -11.393 -2.020 1.00 1.77 N ATOM 684 CZ ARG A 46 -5.622 -12.553 -2.579 1.00 2.26 C ATOM 685 NH1 ARG A 46 -4.984 -13.477 -1.868 1.00 2.15 N ATOM 686 NH2 ARG A 46 -5.890 -12.774 -3.857 1.00 3.27 N ATOM 0 H ARG A 46 -3.756 -8.617 3.328 1.00 0.35 H new ATOM 0 HA ARG A 46 -2.693 -8.630 0.583 1.00 0.36 H new ATOM 0 HB2 ARG A 46 -4.038 -10.565 1.416 1.00 0.49 H new ATOM 0 HB3 ARG A 46 -5.404 -9.487 1.627 1.00 0.49 H new ATOM 0 HG2 ARG A 46 -5.423 -8.975 -0.777 1.00 0.97 H new ATOM 0 HG3 ARG A 46 -3.980 -9.940 -1.024 1.00 0.97 H new ATOM 0 HD2 ARG A 46 -5.266 -11.937 -0.118 1.00 1.13 H new ATOM 0 HD3 ARG A 46 -6.705 -10.937 -0.121 1.00 1.13 H new ATOM 0 HE ARG A 46 -6.374 -10.677 -2.610 1.00 1.77 H new ATOM 0 HH11 ARG A 46 -4.747 -13.296 -0.893 1.00 2.15 H new ATOM 0 HH12 ARG A 46 -4.732 -14.367 -2.298 1.00 2.15 H new ATOM 0 HH21 ARG A 46 -6.350 -12.053 -4.414 1.00 3.27 H new ATOM 0 HH22 ARG A 46 -5.637 -13.665 -4.285 1.00 3.27 H new ATOM 700 N HIS A 47 -3.484 -6.281 0.263 1.00 0.32 N ATOM 701 CA HIS A 47 -3.993 -4.959 -0.075 1.00 0.45 C ATOM 702 C HIS A 47 -3.564 -4.591 -1.484 1.00 0.43 C ATOM 703 O HIS A 47 -2.632 -5.181 -2.031 1.00 0.46 O ATOM 704 CB HIS A 47 -3.470 -3.904 0.912 1.00 0.68 C ATOM 705 CG HIS A 47 -3.771 -4.194 2.351 1.00 1.01 C ATOM 706 ND1 HIS A 47 -4.989 -3.929 2.937 1.00 1.79 N ATOM 707 CD2 HIS A 47 -2.997 -4.726 3.326 1.00 1.21 C ATOM 708 CE1 HIS A 47 -4.950 -4.287 4.209 1.00 1.98 C ATOM 709 NE2 HIS A 47 -3.753 -4.772 4.466 1.00 1.57 N ATOM 0 H HIS A 47 -2.523 -6.451 -0.034 1.00 0.32 H new ATOM 0 HA HIS A 47 -5.081 -4.983 -0.015 1.00 0.45 H new ATOM 0 HB2 HIS A 47 -2.390 -3.815 0.791 1.00 0.68 H new ATOM 0 HB3 HIS A 47 -3.900 -2.937 0.652 1.00 0.68 H new ATOM 0 HD2 HIS A 47 -1.973 -5.053 3.223 1.00 1.21 H new ATOM 0 HE1 HIS A 47 -5.761 -4.197 4.916 1.00 1.98 H new ATOM 0 HE2 HIS A 47 -3.439 -5.125 5.370 1.00 1.57 H new ATOM 718 N ASP A 48 -4.260 -3.629 -2.074 1.00 0.47 N ATOM 719 CA ASP A 48 -3.871 -3.094 -3.372 1.00 0.55 C ATOM 720 C ASP A 48 -2.803 -2.026 -3.183 1.00 0.48 C ATOM 721 O ASP A 48 -2.564 -1.582 -2.056 1.00 0.44 O ATOM 722 CB ASP A 48 -5.075 -2.503 -4.118 1.00 0.70 C ATOM 723 CG ASP A 48 -5.731 -1.369 -3.356 1.00 1.20 C ATOM 724 OD1 ASP A 48 -5.324 -0.205 -3.556 1.00 1.86 O ATOM 725 OD2 ASP A 48 -6.656 -1.629 -2.558 1.00 1.80 O ATOM 0 H ASP A 48 -5.096 -3.203 -1.675 1.00 0.47 H new ATOM 0 HA ASP A 48 -3.473 -3.912 -3.973 1.00 0.55 H new ATOM 0 HB2 ASP A 48 -4.752 -2.141 -5.094 1.00 0.70 H new ATOM 0 HB3 ASP A 48 -5.809 -3.289 -4.297 1.00 0.70 H new ATOM 730 N LEU A 49 -2.171 -1.614 -4.273 1.00 0.50 N ATOM 731 CA LEU A 49 -1.056 -0.673 -4.205 1.00 0.51 C ATOM 732 C LEU A 49 -1.466 0.629 -3.517 1.00 0.42 C ATOM 733 O LEU A 49 -0.831 1.055 -2.551 1.00 0.43 O ATOM 734 CB LEU A 49 -0.523 -0.385 -5.612 1.00 0.61 C ATOM 735 CG LEU A 49 0.725 0.504 -5.669 1.00 0.73 C ATOM 736 CD1 LEU A 49 1.891 -0.161 -4.949 1.00 1.16 C ATOM 737 CD2 LEU A 49 1.098 0.811 -7.112 1.00 1.18 C ATOM 0 H LEU A 49 -2.410 -1.916 -5.218 1.00 0.50 H new ATOM 0 HA LEU A 49 -0.266 -1.130 -3.610 1.00 0.51 H new ATOM 0 HB2 LEU A 49 -0.296 -1.334 -6.098 1.00 0.61 H new ATOM 0 HB3 LEU A 49 -1.314 0.089 -6.193 1.00 0.61 H new ATOM 0 HG LEU A 49 0.498 1.443 -5.164 1.00 0.73 H new ATOM 0 HD11 LEU A 49 2.767 0.486 -5.001 1.00 1.16 H new ATOM 0 HD12 LEU A 49 1.626 -0.330 -3.905 1.00 1.16 H new ATOM 0 HD13 LEU A 49 2.116 -1.115 -5.425 1.00 1.16 H new ATOM 0 HD21 LEU A 49 1.986 1.443 -7.132 1.00 1.18 H new ATOM 0 HD22 LEU A 49 1.303 -0.120 -7.641 1.00 1.18 H new ATOM 0 HD23 LEU A 49 0.272 1.330 -7.599 1.00 1.18 H new ATOM 749 N GLN A 50 -2.545 1.237 -4.003 1.00 0.41 N ATOM 750 CA GLN A 50 -3.025 2.513 -3.476 1.00 0.42 C ATOM 751 C GLN A 50 -3.314 2.427 -1.980 1.00 0.39 C ATOM 752 O GLN A 50 -2.867 3.277 -1.207 1.00 0.41 O ATOM 753 CB GLN A 50 -4.291 2.950 -4.213 1.00 0.52 C ATOM 754 CG GLN A 50 -4.114 3.102 -5.714 1.00 1.21 C ATOM 755 CD GLN A 50 -5.424 3.383 -6.423 1.00 1.67 C ATOM 756 OE1 GLN A 50 -6.492 2.953 -5.980 1.00 2.15 O ATOM 757 NE2 GLN A 50 -5.356 4.112 -7.524 1.00 2.39 N ATOM 0 H GLN A 50 -3.108 0.863 -4.767 1.00 0.41 H new ATOM 0 HA GLN A 50 -2.237 3.249 -3.633 1.00 0.42 H new ATOM 0 HB2 GLN A 50 -5.079 2.221 -4.023 1.00 0.52 H new ATOM 0 HB3 GLN A 50 -4.629 3.900 -3.800 1.00 0.52 H new ATOM 0 HG2 GLN A 50 -3.414 3.913 -5.915 1.00 1.21 H new ATOM 0 HG3 GLN A 50 -3.672 2.192 -6.119 1.00 1.21 H new ATOM 0 HE21 GLN A 50 -4.453 4.449 -7.858 1.00 2.39 H new ATOM 0 HE22 GLN A 50 -6.207 4.338 -8.040 1.00 2.39 H new ATOM 766 N SER A 51 -4.058 1.404 -1.580 1.00 0.41 N ATOM 767 CA SER A 51 -4.407 1.223 -0.176 1.00 0.46 C ATOM 768 C SER A 51 -3.162 1.038 0.687 1.00 0.41 C ATOM 769 O SER A 51 -3.049 1.638 1.756 1.00 0.43 O ATOM 770 CB SER A 51 -5.343 0.031 -0.010 1.00 0.57 C ATOM 771 OG SER A 51 -6.560 0.242 -0.710 1.00 1.33 O ATOM 0 H SER A 51 -4.431 0.689 -2.205 1.00 0.41 H new ATOM 0 HA SER A 51 -4.918 2.126 0.158 1.00 0.46 H new ATOM 0 HB2 SER A 51 -4.858 -0.872 -0.380 1.00 0.57 H new ATOM 0 HB3 SER A 51 -5.550 -0.129 1.048 1.00 0.57 H new ATOM 0 HG SER A 51 -6.820 -0.583 -1.170 1.00 1.33 H new ATOM 777 N SER A 52 -2.226 0.219 0.215 1.00 0.40 N ATOM 778 CA SER A 52 -0.997 -0.040 0.950 1.00 0.43 C ATOM 779 C SER A 52 -0.211 1.249 1.170 1.00 0.41 C ATOM 780 O SER A 52 0.283 1.504 2.267 1.00 0.45 O ATOM 781 CB SER A 52 -0.147 -1.067 0.202 1.00 0.49 C ATOM 782 OG SER A 52 -0.891 -2.250 -0.042 1.00 1.21 O ATOM 0 H SER A 52 -2.298 -0.276 -0.674 1.00 0.40 H new ATOM 0 HA SER A 52 -1.258 -0.444 1.928 1.00 0.43 H new ATOM 0 HB2 SER A 52 0.195 -0.645 -0.743 1.00 0.49 H new ATOM 0 HB3 SER A 52 0.743 -1.305 0.785 1.00 0.49 H new ATOM 0 HG SER A 52 -1.462 -2.121 -0.828 1.00 1.21 H new ATOM 788 N LEU A 53 -0.121 2.068 0.128 1.00 0.39 N ATOM 789 CA LEU A 53 0.591 3.338 0.211 1.00 0.41 C ATOM 790 C LEU A 53 -0.070 4.267 1.221 1.00 0.40 C ATOM 791 O LEU A 53 0.605 4.912 2.020 1.00 0.46 O ATOM 792 CB LEU A 53 0.638 4.019 -1.159 1.00 0.44 C ATOM 793 CG LEU A 53 1.437 3.278 -2.233 1.00 0.51 C ATOM 794 CD1 LEU A 53 1.302 3.980 -3.574 1.00 0.70 C ATOM 795 CD2 LEU A 53 2.902 3.180 -1.833 1.00 0.56 C ATOM 0 H LEU A 53 -0.533 1.875 -0.785 1.00 0.39 H new ATOM 0 HA LEU A 53 1.609 3.128 0.541 1.00 0.41 H new ATOM 0 HB2 LEU A 53 -0.384 4.150 -1.516 1.00 0.44 H new ATOM 0 HB3 LEU A 53 1.063 5.015 -1.036 1.00 0.44 H new ATOM 0 HG LEU A 53 1.035 2.269 -2.327 1.00 0.51 H new ATOM 0 HD11 LEU A 53 1.876 3.440 -4.327 1.00 0.70 H new ATOM 0 HD12 LEU A 53 0.253 4.005 -3.867 1.00 0.70 H new ATOM 0 HD13 LEU A 53 1.680 4.999 -3.491 1.00 0.70 H new ATOM 0 HD21 LEU A 53 3.456 2.650 -2.608 1.00 0.56 H new ATOM 0 HD22 LEU A 53 3.314 4.182 -1.713 1.00 0.56 H new ATOM 0 HD23 LEU A 53 2.987 2.638 -0.891 1.00 0.56 H new ATOM 807 N ARG A 54 -1.395 4.317 1.184 1.00 0.38 N ATOM 808 CA ARG A 54 -2.147 5.202 2.059 1.00 0.43 C ATOM 809 C ARG A 54 -2.033 4.776 3.517 1.00 0.42 C ATOM 810 O ARG A 54 -1.752 5.597 4.383 1.00 0.48 O ATOM 811 CB ARG A 54 -3.615 5.256 1.633 1.00 0.51 C ATOM 812 CG ARG A 54 -4.506 6.000 2.614 1.00 1.10 C ATOM 813 CD ARG A 54 -5.843 6.360 1.992 1.00 1.31 C ATOM 814 NE ARG A 54 -5.725 7.474 1.047 1.00 1.87 N ATOM 815 CZ ARG A 54 -6.736 7.942 0.316 1.00 2.48 C ATOM 816 NH1 ARG A 54 -7.902 7.313 0.301 1.00 2.70 N ATOM 817 NH2 ARG A 54 -6.574 9.028 -0.430 1.00 3.38 N ATOM 0 H ARG A 54 -1.970 3.754 0.557 1.00 0.38 H new ATOM 0 HA ARG A 54 -1.717 6.200 1.969 1.00 0.43 H new ATOM 0 HB2 ARG A 54 -3.684 5.736 0.657 1.00 0.51 H new ATOM 0 HB3 ARG A 54 -3.988 4.239 1.515 1.00 0.51 H new ATOM 0 HG2 ARG A 54 -4.669 5.383 3.498 1.00 1.10 H new ATOM 0 HG3 ARG A 54 -4.003 6.908 2.947 1.00 1.10 H new ATOM 0 HD2 ARG A 54 -6.250 5.489 1.478 1.00 1.31 H new ATOM 0 HD3 ARG A 54 -6.550 6.625 2.779 1.00 1.31 H new ATOM 0 HE ARG A 54 -4.813 7.918 0.942 1.00 1.87 H new ATOM 0 HH11 ARG A 54 -8.031 6.464 0.852 1.00 2.70 H new ATOM 0 HH12 ARG A 54 -8.671 7.678 -0.261 1.00 2.70 H new ATOM 0 HH21 ARG A 54 -5.674 9.507 -0.445 1.00 3.38 H new ATOM 0 HH22 ARG A 54 -7.350 9.384 -0.988 1.00 3.38 H new ATOM 831 N ILE A 55 -2.240 3.497 3.792 1.00 0.42 N ATOM 832 CA ILE A 55 -2.190 3.005 5.166 1.00 0.47 C ATOM 833 C ILE A 55 -0.767 3.092 5.724 1.00 0.49 C ATOM 834 O ILE A 55 -0.566 3.201 6.937 1.00 0.59 O ATOM 835 CB ILE A 55 -2.716 1.553 5.270 1.00 0.56 C ATOM 836 CG1 ILE A 55 -4.126 1.458 4.679 1.00 0.59 C ATOM 837 CG2 ILE A 55 -2.716 1.074 6.717 1.00 0.66 C ATOM 838 CD1 ILE A 55 -5.138 2.365 5.352 1.00 1.24 C ATOM 0 H ILE A 55 -2.443 2.784 3.091 1.00 0.42 H new ATOM 0 HA ILE A 55 -2.841 3.643 5.763 1.00 0.47 H new ATOM 0 HB ILE A 55 -2.049 0.907 4.699 1.00 0.56 H new ATOM 0 HG12 ILE A 55 -4.082 1.704 3.618 1.00 0.59 H new ATOM 0 HG13 ILE A 55 -4.471 0.427 4.753 1.00 0.59 H new ATOM 0 HG21 ILE A 55 -3.090 0.051 6.762 1.00 0.66 H new ATOM 0 HG22 ILE A 55 -1.700 1.106 7.111 1.00 0.66 H new ATOM 0 HG23 ILE A 55 -3.358 1.721 7.315 1.00 0.66 H new ATOM 0 HD11 ILE A 55 -6.111 2.240 4.877 1.00 1.24 H new ATOM 0 HD12 ILE A 55 -5.213 2.106 6.408 1.00 1.24 H new ATOM 0 HD13 ILE A 55 -4.818 3.402 5.255 1.00 1.24 H new ATOM 850 N LEU A 56 0.219 3.058 4.837 1.00 0.45 N ATOM 851 CA LEU A 56 1.613 3.167 5.245 1.00 0.52 C ATOM 852 C LEU A 56 1.942 4.614 5.625 1.00 0.53 C ATOM 853 O LEU A 56 2.394 4.881 6.739 1.00 0.65 O ATOM 854 CB LEU A 56 2.532 2.678 4.116 1.00 0.57 C ATOM 855 CG LEU A 56 3.884 2.092 4.555 1.00 0.75 C ATOM 856 CD1 LEU A 56 4.591 1.467 3.364 1.00 1.04 C ATOM 857 CD2 LEU A 56 4.770 3.155 5.188 1.00 1.63 C ATOM 0 H LEU A 56 0.079 2.956 3.832 1.00 0.45 H new ATOM 0 HA LEU A 56 1.777 2.538 6.120 1.00 0.52 H new ATOM 0 HB2 LEU A 56 1.999 1.920 3.543 1.00 0.57 H new ATOM 0 HB3 LEU A 56 2.722 3.513 3.441 1.00 0.57 H new ATOM 0 HG LEU A 56 3.691 1.325 5.305 1.00 0.75 H new ATOM 0 HD11 LEU A 56 5.548 1.054 3.684 1.00 1.04 H new ATOM 0 HD12 LEU A 56 3.972 0.670 2.951 1.00 1.04 H new ATOM 0 HD13 LEU A 56 4.761 2.227 2.602 1.00 1.04 H new ATOM 0 HD21 LEU A 56 5.718 2.708 5.487 1.00 1.63 H new ATOM 0 HD22 LEU A 56 4.956 3.951 4.466 1.00 1.63 H new ATOM 0 HD23 LEU A 56 4.272 3.569 6.064 1.00 1.63 H new ATOM 869 N LEU A 57 1.688 5.545 4.709 1.00 0.51 N ATOM 870 CA LEU A 57 2.014 6.954 4.937 1.00 0.63 C ATOM 871 C LEU A 57 0.801 7.728 5.454 1.00 0.72 C ATOM 872 O LEU A 57 0.704 8.941 5.260 1.00 1.16 O ATOM 873 CB LEU A 57 2.539 7.621 3.655 1.00 0.80 C ATOM 874 CG LEU A 57 3.923 7.166 3.174 1.00 1.29 C ATOM 875 CD1 LEU A 57 3.857 5.805 2.497 1.00 1.68 C ATOM 876 CD2 LEU A 57 4.518 8.199 2.231 1.00 2.17 C ATOM 0 H LEU A 57 1.259 5.352 3.804 1.00 0.51 H new ATOM 0 HA LEU A 57 2.798 6.980 5.694 1.00 0.63 H new ATOM 0 HB2 LEU A 57 1.821 7.439 2.855 1.00 0.80 H new ATOM 0 HB3 LEU A 57 2.569 8.698 3.817 1.00 0.80 H new ATOM 0 HG LEU A 57 4.567 7.071 4.048 1.00 1.29 H new ATOM 0 HD11 LEU A 57 4.855 5.513 2.169 1.00 1.68 H new ATOM 0 HD12 LEU A 57 3.476 5.066 3.202 1.00 1.68 H new ATOM 0 HD13 LEU A 57 3.193 5.859 1.635 1.00 1.68 H new ATOM 0 HD21 LEU A 57 5.500 7.864 1.897 1.00 2.17 H new ATOM 0 HD22 LEU A 57 3.864 8.323 1.368 1.00 2.17 H new ATOM 0 HD23 LEU A 57 4.617 9.152 2.751 1.00 2.17 H new ATOM 888 N GLN A 58 -0.115 7.014 6.096 1.00 0.61 N ATOM 889 CA GLN A 58 -1.350 7.598 6.620 1.00 0.79 C ATOM 890 C GLN A 58 -1.086 8.849 7.456 1.00 1.05 C ATOM 891 O GLN A 58 -1.605 9.924 7.153 1.00 2.03 O ATOM 892 CB GLN A 58 -2.108 6.563 7.450 1.00 0.90 C ATOM 893 CG GLN A 58 -3.502 7.010 7.851 1.00 1.29 C ATOM 894 CD GLN A 58 -4.251 5.946 8.623 1.00 1.60 C ATOM 895 OE1 GLN A 58 -3.654 5.156 9.355 1.00 2.30 O ATOM 896 NE2 GLN A 58 -5.562 5.917 8.456 1.00 1.85 N ATOM 0 H GLN A 58 -0.026 6.013 6.270 1.00 0.61 H new ATOM 0 HA GLN A 58 -1.957 7.898 5.766 1.00 0.79 H new ATOM 0 HB2 GLN A 58 -2.182 5.636 6.881 1.00 0.90 H new ATOM 0 HB3 GLN A 58 -1.534 6.340 8.349 1.00 0.90 H new ATOM 0 HG2 GLN A 58 -3.430 7.912 8.458 1.00 1.29 H new ATOM 0 HG3 GLN A 58 -4.068 7.272 6.957 1.00 1.29 H new ATOM 0 HE21 GLN A 58 -6.013 6.593 7.839 1.00 1.85 H new ATOM 0 HE22 GLN A 58 -6.123 5.219 8.944 1.00 1.85 H new ATOM 905 N GLY A 59 -0.279 8.710 8.500 1.00 0.97 N ATOM 906 CA GLY A 59 -0.039 9.827 9.392 1.00 1.28 C ATOM 907 C GLY A 59 1.435 10.074 9.639 1.00 1.13 C ATOM 908 O GLY A 59 1.826 10.509 10.722 1.00 1.42 O ATOM 0 H GLY A 59 0.211 7.849 8.744 1.00 0.97 H new ATOM 0 HA2 GLY A 59 -0.488 10.726 8.970 1.00 1.28 H new ATOM 0 HA3 GLY A 59 -0.536 9.639 10.344 1.00 1.28 H new ATOM 912 N THR A 60 2.258 9.793 8.641 1.00 0.95 N ATOM 913 CA THR A 60 3.697 9.980 8.768 1.00 0.99 C ATOM 914 C THR A 60 4.145 11.365 8.296 1.00 1.06 C ATOM 915 O THR A 60 5.339 11.675 8.311 1.00 1.25 O ATOM 916 CB THR A 60 4.452 8.901 7.975 1.00 1.04 C ATOM 917 OG1 THR A 60 3.884 8.786 6.662 1.00 0.99 O ATOM 918 CG2 THR A 60 4.379 7.557 8.686 1.00 1.21 C ATOM 0 H THR A 60 1.956 9.435 7.735 1.00 0.95 H new ATOM 0 HA THR A 60 3.934 9.893 9.828 1.00 0.99 H new ATOM 0 HB THR A 60 5.499 9.194 7.899 1.00 1.04 H new ATOM 0 HG1 THR A 60 4.531 8.359 6.062 1.00 0.99 H new ATOM 0 HG21 THR A 60 4.920 6.809 8.107 1.00 1.21 H new ATOM 0 HG22 THR A 60 4.828 7.644 9.675 1.00 1.21 H new ATOM 0 HG23 THR A 60 3.337 7.254 8.786 1.00 1.21 H new ATOM 926 N GLY A 61 3.190 12.197 7.889 1.00 1.08 N ATOM 927 CA GLY A 61 3.513 13.542 7.443 1.00 1.32 C ATOM 928 C GLY A 61 4.314 13.561 6.155 1.00 1.26 C ATOM 929 O GLY A 61 5.030 14.524 5.877 1.00 1.35 O ATOM 0 H GLY A 61 2.197 11.964 7.860 1.00 1.08 H new ATOM 0 HA2 GLY A 61 2.590 14.103 7.299 1.00 1.32 H new ATOM 0 HA3 GLY A 61 4.077 14.052 8.223 1.00 1.32 H new ATOM 933 N LEU A 62 4.200 12.497 5.373 1.00 1.16 N ATOM 934 CA LEU A 62 4.903 12.399 4.107 1.00 1.11 C ATOM 935 C LEU A 62 3.899 12.384 2.962 1.00 1.07 C ATOM 936 O LEU A 62 2.713 12.112 3.169 1.00 1.14 O ATOM 937 CB LEU A 62 5.757 11.130 4.069 1.00 1.10 C ATOM 938 CG LEU A 62 6.822 11.017 5.168 1.00 1.19 C ATOM 939 CD1 LEU A 62 7.544 9.685 5.075 1.00 1.23 C ATOM 940 CD2 LEU A 62 7.818 12.165 5.077 1.00 1.28 C ATOM 0 H LEU A 62 3.623 11.686 5.597 1.00 1.16 H new ATOM 0 HA LEU A 62 5.559 13.263 4.000 1.00 1.11 H new ATOM 0 HB2 LEU A 62 5.096 10.266 4.138 1.00 1.10 H new ATOM 0 HB3 LEU A 62 6.253 11.076 3.100 1.00 1.10 H new ATOM 0 HG LEU A 62 6.319 11.075 6.134 1.00 1.19 H new ATOM 0 HD11 LEU A 62 8.295 9.623 5.862 1.00 1.23 H new ATOM 0 HD12 LEU A 62 6.826 8.873 5.193 1.00 1.23 H new ATOM 0 HD13 LEU A 62 8.029 9.601 4.103 1.00 1.23 H new ATOM 0 HD21 LEU A 62 8.563 12.064 5.866 1.00 1.28 H new ATOM 0 HD22 LEU A 62 8.312 12.142 4.106 1.00 1.28 H new ATOM 0 HD23 LEU A 62 7.292 13.113 5.194 1.00 1.28 H new ATOM 952 N ARG A 63 4.369 12.671 1.762 1.00 1.01 N ATOM 953 CA ARG A 63 3.502 12.698 0.599 1.00 1.03 C ATOM 954 C ARG A 63 3.830 11.543 -0.332 1.00 0.92 C ATOM 955 O ARG A 63 4.976 11.379 -0.755 1.00 0.87 O ATOM 956 CB ARG A 63 3.657 14.026 -0.146 1.00 1.15 C ATOM 957 CG ARG A 63 2.712 14.181 -1.325 1.00 1.51 C ATOM 958 CD ARG A 63 1.260 14.283 -0.883 1.00 1.78 C ATOM 959 NE ARG A 63 1.029 15.422 0.010 1.00 2.51 N ATOM 960 CZ ARG A 63 -0.157 16.012 0.178 1.00 3.28 C ATOM 961 NH1 ARG A 63 -1.201 15.625 -0.548 1.00 3.53 N ATOM 962 NH2 ARG A 63 -0.295 17.009 1.052 1.00 4.21 N ATOM 0 H ARG A 63 5.346 12.889 1.567 1.00 1.01 H new ATOM 0 HA ARG A 63 2.470 12.598 0.935 1.00 1.03 H new ATOM 0 HB2 ARG A 63 3.489 14.846 0.553 1.00 1.15 H new ATOM 0 HB3 ARG A 63 4.684 14.115 -0.501 1.00 1.15 H new ATOM 0 HG2 ARG A 63 2.982 15.073 -1.891 1.00 1.51 H new ATOM 0 HG3 ARG A 63 2.828 13.330 -1.996 1.00 1.51 H new ATOM 0 HD2 ARG A 63 0.621 14.377 -1.761 1.00 1.78 H new ATOM 0 HD3 ARG A 63 0.971 13.362 -0.376 1.00 1.78 H new ATOM 0 HE ARG A 63 1.823 15.787 0.536 1.00 2.51 H new ATOM 0 HH11 ARG A 63 -1.096 14.877 -1.234 1.00 3.53 H new ATOM 0 HH12 ARG A 63 -2.107 16.076 -0.419 1.00 3.53 H new ATOM 0 HH21 ARG A 63 0.508 17.325 1.596 1.00 4.21 H new ATOM 0 HH22 ARG A 63 -1.203 17.456 1.176 1.00 4.21 H new ATOM 976 N TYR A 64 2.822 10.741 -0.635 1.00 0.96 N ATOM 977 CA TYR A 64 2.963 9.704 -1.640 1.00 0.91 C ATOM 978 C TYR A 64 2.276 10.137 -2.931 1.00 0.89 C ATOM 979 O TYR A 64 1.068 10.373 -2.963 1.00 0.94 O ATOM 980 CB TYR A 64 2.418 8.347 -1.141 1.00 0.92 C ATOM 981 CG TYR A 64 0.969 8.352 -0.683 1.00 0.97 C ATOM 982 CD1 TYR A 64 0.627 8.727 0.610 1.00 1.02 C ATOM 983 CD2 TYR A 64 -0.053 7.966 -1.543 1.00 1.06 C ATOM 984 CE1 TYR A 64 -0.691 8.721 1.032 1.00 1.14 C ATOM 985 CE2 TYR A 64 -1.371 7.961 -1.129 1.00 1.18 C ATOM 986 CZ TYR A 64 -1.687 8.338 0.158 1.00 1.20 C ATOM 987 OH TYR A 64 -3.001 8.329 0.572 1.00 1.37 O ATOM 0 H TYR A 64 1.901 10.789 -0.200 1.00 0.96 H new ATOM 0 HA TYR A 64 4.025 9.562 -1.840 1.00 0.91 H new ATOM 0 HB2 TYR A 64 2.525 7.616 -1.942 1.00 0.92 H new ATOM 0 HB3 TYR A 64 3.041 8.007 -0.314 1.00 0.92 H new ATOM 0 HD1 TYR A 64 1.403 9.028 1.298 1.00 1.02 H new ATOM 0 HD2 TYR A 64 0.188 7.665 -2.552 1.00 1.06 H new ATOM 0 HE1 TYR A 64 -0.939 9.015 2.041 1.00 1.14 H new ATOM 0 HE2 TYR A 64 -2.152 7.662 -1.813 1.00 1.18 H new ATOM 0 HH TYR A 64 -3.490 9.051 0.124 1.00 1.37 H new ATOM 997 N GLN A 65 3.061 10.278 -3.980 1.00 0.90 N ATOM 998 CA GLN A 65 2.528 10.636 -5.282 1.00 0.93 C ATOM 999 C GLN A 65 2.564 9.426 -6.202 1.00 0.87 C ATOM 1000 O GLN A 65 3.636 8.954 -6.576 1.00 0.86 O ATOM 1001 CB GLN A 65 3.331 11.792 -5.888 1.00 1.03 C ATOM 1002 CG GLN A 65 2.788 12.283 -7.221 1.00 1.59 C ATOM 1003 CD GLN A 65 3.568 13.462 -7.768 1.00 2.07 C ATOM 1004 OE1 GLN A 65 4.545 13.295 -8.497 1.00 2.64 O ATOM 1005 NE2 GLN A 65 3.140 14.667 -7.423 1.00 2.63 N ATOM 0 H GLN A 65 4.073 10.150 -3.958 1.00 0.90 H new ATOM 0 HA GLN A 65 1.494 10.961 -5.165 1.00 0.93 H new ATOM 0 HB2 GLN A 65 3.343 12.623 -5.183 1.00 1.03 H new ATOM 0 HB3 GLN A 65 4.365 11.473 -6.022 1.00 1.03 H new ATOM 0 HG2 GLN A 65 2.815 11.467 -7.943 1.00 1.59 H new ATOM 0 HG3 GLN A 65 1.743 12.568 -7.101 1.00 1.59 H new ATOM 0 HE21 GLN A 65 2.326 14.765 -6.816 1.00 2.63 H new ATOM 0 HE22 GLN A 65 3.625 15.497 -7.764 1.00 2.63 H new ATOM 1014 N ILE A 66 1.392 8.918 -6.541 1.00 0.88 N ATOM 1015 CA ILE A 66 1.287 7.761 -7.412 1.00 0.86 C ATOM 1016 C ILE A 66 0.700 8.166 -8.764 1.00 0.98 C ATOM 1017 O ILE A 66 -0.477 8.526 -8.873 1.00 1.11 O ATOM 1018 CB ILE A 66 0.452 6.629 -6.763 1.00 0.92 C ATOM 1019 CG1 ILE A 66 0.229 5.486 -7.759 1.00 1.02 C ATOM 1020 CG2 ILE A 66 -0.874 7.160 -6.232 1.00 1.28 C ATOM 1021 CD1 ILE A 66 -0.523 4.306 -7.180 1.00 1.13 C ATOM 0 H ILE A 66 0.497 9.290 -6.225 1.00 0.88 H new ATOM 0 HA ILE A 66 2.292 7.370 -7.571 1.00 0.86 H new ATOM 0 HB ILE A 66 1.013 6.237 -5.915 1.00 0.92 H new ATOM 0 HG12 ILE A 66 -0.321 5.868 -8.619 1.00 1.02 H new ATOM 0 HG13 ILE A 66 1.196 5.143 -8.126 1.00 1.02 H new ATOM 0 HG21 ILE A 66 -1.439 6.344 -5.782 1.00 1.28 H new ATOM 0 HG22 ILE A 66 -0.684 7.927 -5.481 1.00 1.28 H new ATOM 0 HG23 ILE A 66 -1.449 7.590 -7.052 1.00 1.28 H new ATOM 0 HD11 ILE A 66 -0.641 3.539 -7.945 1.00 1.13 H new ATOM 0 HD12 ILE A 66 0.036 3.896 -6.339 1.00 1.13 H new ATOM 0 HD13 ILE A 66 -1.505 4.633 -6.839 1.00 1.13 H new ATOM 1033 N ASP A 67 1.540 8.133 -9.785 1.00 1.04 N ATOM 1034 CA ASP A 67 1.142 8.526 -11.126 1.00 1.25 C ATOM 1035 C ASP A 67 1.540 7.441 -12.118 1.00 1.20 C ATOM 1036 O ASP A 67 2.712 7.331 -12.484 1.00 1.13 O ATOM 1037 CB ASP A 67 1.807 9.854 -11.507 1.00 1.45 C ATOM 1038 CG ASP A 67 1.187 10.486 -12.735 1.00 1.82 C ATOM 1039 OD1 ASP A 67 1.512 10.067 -13.866 1.00 2.28 O ATOM 1040 OD2 ASP A 67 0.370 11.416 -12.574 1.00 2.29 O ATOM 0 H ASP A 67 2.512 7.835 -9.708 1.00 1.04 H new ATOM 0 HA ASP A 67 0.060 8.656 -11.152 1.00 1.25 H new ATOM 0 HB2 ASP A 67 1.731 10.547 -10.669 1.00 1.45 H new ATOM 0 HB3 ASP A 67 2.869 9.686 -11.687 1.00 1.45 H new ATOM 1045 N GLY A 68 0.574 6.636 -12.537 1.00 1.28 N ATOM 1046 CA GLY A 68 0.865 5.530 -13.427 1.00 1.30 C ATOM 1047 C GLY A 68 1.701 4.465 -12.746 1.00 1.14 C ATOM 1048 O GLY A 68 1.226 3.777 -11.840 1.00 1.18 O ATOM 0 H GLY A 68 -0.408 6.729 -12.276 1.00 1.28 H new ATOM 0 HA2 GLY A 68 -0.069 5.090 -13.778 1.00 1.30 H new ATOM 0 HA3 GLY A 68 1.393 5.900 -14.306 1.00 1.30 H new ATOM 1052 N ASN A 69 2.950 4.343 -13.169 1.00 1.03 N ATOM 1053 CA ASN A 69 3.870 3.381 -12.577 1.00 0.94 C ATOM 1054 C ASN A 69 4.938 4.095 -11.764 1.00 0.75 C ATOM 1055 O ASN A 69 5.908 3.484 -11.313 1.00 0.69 O ATOM 1056 CB ASN A 69 4.529 2.518 -13.657 1.00 1.06 C ATOM 1057 CG ASN A 69 3.637 1.387 -14.137 1.00 1.67 C ATOM 1058 OD1 ASN A 69 2.409 1.487 -14.113 1.00 2.35 O ATOM 1059 ND2 ASN A 69 4.254 0.304 -14.580 1.00 2.29 N ATOM 0 H ASN A 69 3.352 4.900 -13.923 1.00 1.03 H new ATOM 0 HA ASN A 69 3.296 2.732 -11.916 1.00 0.94 H new ATOM 0 HB2 ASN A 69 4.796 3.148 -14.505 1.00 1.06 H new ATOM 0 HB3 ASN A 69 5.457 2.101 -13.265 1.00 1.06 H new ATOM 0 HD21 ASN A 69 3.711 -0.490 -14.919 1.00 2.29 H new ATOM 0 HD22 ASN A 69 5.273 0.263 -14.583 1.00 2.29 H new ATOM 1066 N THR A 70 4.748 5.392 -11.574 1.00 0.74 N ATOM 1067 CA THR A 70 5.686 6.199 -10.816 1.00 0.68 C ATOM 1068 C THR A 70 5.121 6.537 -9.442 1.00 0.63 C ATOM 1069 O THR A 70 4.054 7.142 -9.330 1.00 0.71 O ATOM 1070 CB THR A 70 6.020 7.509 -11.558 1.00 0.85 C ATOM 1071 OG1 THR A 70 6.519 7.214 -12.871 1.00 0.97 O ATOM 1072 CG2 THR A 70 7.052 8.328 -10.794 1.00 0.89 C ATOM 0 H THR A 70 3.947 5.909 -11.938 1.00 0.74 H new ATOM 0 HA THR A 70 6.597 5.613 -10.700 1.00 0.68 H new ATOM 0 HB THR A 70 5.104 8.095 -11.635 1.00 0.85 H new ATOM 0 HG1 THR A 70 6.727 8.050 -13.337 1.00 0.97 H new ATOM 0 HG21 THR A 70 7.267 9.245 -11.342 1.00 0.89 H new ATOM 0 HG22 THR A 70 6.661 8.578 -9.808 1.00 0.89 H new ATOM 0 HG23 THR A 70 7.968 7.748 -10.684 1.00 0.89 H new ATOM 1080 N VAL A 71 5.833 6.135 -8.402 1.00 0.56 N ATOM 1081 CA VAL A 71 5.443 6.458 -7.039 1.00 0.58 C ATOM 1082 C VAL A 71 6.555 7.257 -6.369 1.00 0.57 C ATOM 1083 O VAL A 71 7.688 6.789 -6.264 1.00 0.57 O ATOM 1084 CB VAL A 71 5.140 5.195 -6.201 1.00 0.60 C ATOM 1085 CG1 VAL A 71 4.645 5.574 -4.810 1.00 0.68 C ATOM 1086 CG2 VAL A 71 4.123 4.311 -6.906 1.00 0.65 C ATOM 0 H VAL A 71 6.687 5.582 -8.476 1.00 0.56 H new ATOM 0 HA VAL A 71 4.527 7.047 -7.090 1.00 0.58 H new ATOM 0 HB VAL A 71 6.067 4.632 -6.093 1.00 0.60 H new ATOM 0 HG11 VAL A 71 4.438 4.669 -4.238 1.00 0.68 H new ATOM 0 HG12 VAL A 71 5.409 6.159 -4.299 1.00 0.68 H new ATOM 0 HG13 VAL A 71 3.733 6.165 -4.897 1.00 0.68 H new ATOM 0 HG21 VAL A 71 3.925 3.428 -6.298 1.00 0.65 H new ATOM 0 HG22 VAL A 71 3.197 4.867 -7.051 1.00 0.65 H new ATOM 0 HG23 VAL A 71 4.517 4.004 -7.875 1.00 0.65 H new ATOM 1096 N THR A 72 6.236 8.463 -5.937 1.00 0.63 N ATOM 1097 CA THR A 72 7.221 9.345 -5.334 1.00 0.66 C ATOM 1098 C THR A 72 6.900 9.588 -3.860 1.00 0.70 C ATOM 1099 O THR A 72 5.787 9.980 -3.515 1.00 0.78 O ATOM 1100 CB THR A 72 7.271 10.692 -6.084 1.00 0.75 C ATOM 1101 OG1 THR A 72 7.378 10.451 -7.494 1.00 0.76 O ATOM 1102 CG2 THR A 72 8.451 11.539 -5.621 1.00 0.80 C ATOM 0 H THR A 72 5.297 8.857 -5.993 1.00 0.63 H new ATOM 0 HA THR A 72 8.195 8.861 -5.406 1.00 0.66 H new ATOM 0 HB THR A 72 6.353 11.238 -5.867 1.00 0.75 H new ATOM 0 HG1 THR A 72 7.408 11.307 -7.971 1.00 0.76 H new ATOM 0 HG21 THR A 72 8.459 12.482 -6.168 1.00 0.80 H new ATOM 0 HG22 THR A 72 8.358 11.740 -4.554 1.00 0.80 H new ATOM 0 HG23 THR A 72 9.381 11.002 -5.810 1.00 0.80 H new ATOM 1110 N VAL A 73 7.878 9.335 -2.999 1.00 0.70 N ATOM 1111 CA VAL A 73 7.708 9.510 -1.562 1.00 0.76 C ATOM 1112 C VAL A 73 8.640 10.600 -1.040 1.00 0.90 C ATOM 1113 O VAL A 73 9.858 10.418 -0.981 1.00 1.01 O ATOM 1114 CB VAL A 73 7.972 8.192 -0.801 1.00 0.79 C ATOM 1115 CG1 VAL A 73 7.817 8.390 0.697 1.00 0.89 C ATOM 1116 CG2 VAL A 73 7.035 7.098 -1.295 1.00 0.75 C ATOM 0 H VAL A 73 8.803 9.006 -3.274 1.00 0.70 H new ATOM 0 HA VAL A 73 6.674 9.808 -1.388 1.00 0.76 H new ATOM 0 HB VAL A 73 8.999 7.885 -0.997 1.00 0.79 H new ATOM 0 HG11 VAL A 73 8.008 7.448 1.210 1.00 0.89 H new ATOM 0 HG12 VAL A 73 8.529 9.141 1.040 1.00 0.89 H new ATOM 0 HG13 VAL A 73 6.803 8.724 0.917 1.00 0.89 H new ATOM 0 HG21 VAL A 73 7.233 6.175 -0.749 1.00 0.75 H new ATOM 0 HG22 VAL A 73 6.001 7.402 -1.130 1.00 0.75 H new ATOM 0 HG23 VAL A 73 7.199 6.932 -2.360 1.00 0.75 H new ATOM 1126 N THR A 74 8.060 11.733 -0.689 1.00 0.97 N ATOM 1127 CA THR A 74 8.827 12.865 -0.195 1.00 1.15 C ATOM 1128 C THR A 74 8.068 13.555 0.941 1.00 1.11 C ATOM 1129 O THR A 74 6.865 13.345 1.099 1.00 0.99 O ATOM 1130 CB THR A 74 9.117 13.860 -1.344 1.00 1.38 C ATOM 1131 OG1 THR A 74 10.088 14.832 -0.936 1.00 1.87 O ATOM 1132 CG2 THR A 74 7.848 14.566 -1.797 1.00 1.47 C ATOM 0 H THR A 74 7.054 11.895 -0.737 1.00 0.97 H new ATOM 0 HA THR A 74 9.780 12.506 0.193 1.00 1.15 H new ATOM 0 HB THR A 74 9.512 13.286 -2.182 1.00 1.38 H new ATOM 0 HG1 THR A 74 10.486 14.559 -0.083 1.00 1.87 H new ATOM 0 HG21 THR A 74 8.085 15.258 -2.605 1.00 1.47 H new ATOM 0 HG22 THR A 74 7.128 13.828 -2.151 1.00 1.47 H new ATOM 0 HG23 THR A 74 7.420 15.118 -0.960 1.00 1.47 H new