USER MOD reduce.3.24.130724 H: found=0, std=0, add=436, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 0 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 57 ASN : amide:sc= -2.12! C(o=-2.1!,f=-6!) USER MOD Set 1.2: A 59 SER OG : rot 102:sc= 0.00611 USER MOD Set 2.1: A 38 CYS SG : rot 42:sc= 1.12 USER MOD Set 2.2: A 41 SER OG : rot 77:sc= 1.18 USER MOD Set 2.3: A 42 CYS SG : rot -25:sc= -1.34! USER MOD Set 2.4: A 69 CYS SG : rot -102:sc= -0.782 USER MOD Set 2.5: A 72 CYS SG : rot 1:sc= -1.65! USER MOD Single : A 8 THR OG1 : rot -15:sc= -0.466 USER MOD Single : A 11 GLN : amide:sc= -0.312 X(o=-0.31,f=0) USER MOD Single : A 14 GLN : amide:sc= -0.0188 X(o=-0.019,f=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 HIS : no HD1:sc= -0.353 K(o=-0.35,f=-2.5!) USER MOD Single : A 51 ASN : amide:sc= -10.8! C(o=-11!,f=-13!) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 55 TYR OH : rot 180:sc= -0.0994 USER MOD Single : A 70 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 53 N THR A 8 7.938 11.947 -11.734 1.00 0.00 N ATOM 54 CA THR A 8 6.918 11.362 -12.599 1.00 0.00 C ATOM 55 C THR A 8 5.994 10.462 -11.812 1.00 0.00 C ATOM 56 O THR A 8 6.424 9.659 -10.973 1.00 0.00 O ATOM 57 CB THR A 8 7.579 10.577 -13.782 1.00 0.00 C ATOM 58 OG1 THR A 8 8.834 10.040 -13.386 1.00 0.00 O ATOM 59 CG2 THR A 8 7.893 11.396 -15.054 1.00 0.00 C ATOM 0 HA THR A 8 6.324 12.174 -13.017 1.00 0.00 H new ATOM 0 HB THR A 8 6.821 9.831 -14.022 1.00 0.00 H new ATOM 0 HG1 THR A 8 9.128 10.472 -12.557 1.00 0.00 H new ATOM 0 HG21 THR A 8 8.348 10.746 -15.802 1.00 0.00 H new ATOM 0 HG22 THR A 8 6.970 11.818 -15.452 1.00 0.00 H new ATOM 0 HG23 THR A 8 8.583 12.202 -14.806 1.00 0.00 H new ATOM 60 N ASP A 9 4.547 10.623 -12.074 1.00 0.00 N ATOM 61 CA ASP A 9 3.549 9.754 -11.457 1.00 0.00 C ATOM 62 C ASP A 9 3.762 8.315 -11.865 1.00 0.00 C ATOM 63 O ASP A 9 3.403 7.372 -11.147 1.00 0.00 O ATOM 64 CB ASP A 9 2.118 10.246 -11.798 1.00 0.00 C ATOM 65 CG ASP A 9 0.998 9.197 -11.747 1.00 0.00 C ATOM 66 OD1 ASP A 9 0.982 8.204 -12.460 1.00 0.00 O ATOM 67 OD2 ASP A 9 0.030 9.499 -10.830 1.00 0.00 O ATOM 0 H ASP A 9 4.158 11.337 -12.690 1.00 0.00 H new ATOM 0 HA ASP A 9 3.665 9.802 -10.374 1.00 0.00 H new ATOM 0 HB2 ASP A 9 1.862 11.051 -11.109 1.00 0.00 H new ATOM 0 HB3 ASP A 9 2.136 10.677 -12.799 1.00 0.00 H new ATOM 68 N ASP A 10 4.459 8.098 -13.153 1.00 0.00 N ATOM 69 CA ASP A 10 4.585 6.771 -13.748 1.00 0.00 C ATOM 70 C ASP A 10 5.693 5.985 -13.087 1.00 0.00 C ATOM 71 O ASP A 10 5.526 4.815 -12.711 1.00 0.00 O ATOM 72 CB ASP A 10 4.786 6.884 -15.281 1.00 0.00 C ATOM 73 CG ASP A 10 4.256 5.721 -16.133 1.00 0.00 C ATOM 74 OD1 ASP A 10 3.086 5.623 -16.474 1.00 0.00 O ATOM 75 OD2 ASP A 10 5.224 4.806 -16.441 1.00 0.00 O ATOM 0 H ASP A 10 4.888 8.845 -13.699 1.00 0.00 H new ATOM 0 HA ASP A 10 3.660 6.221 -13.577 1.00 0.00 H new ATOM 0 HB2 ASP A 10 4.305 7.801 -15.621 1.00 0.00 H new ATOM 0 HB3 ASP A 10 5.853 6.991 -15.477 1.00 0.00 H new ATOM 76 N GLN A 11 6.974 6.693 -12.875 1.00 0.00 N ATOM 77 CA GLN A 11 8.142 6.027 -12.303 1.00 0.00 C ATOM 78 C GLN A 11 7.959 5.803 -10.819 1.00 0.00 C ATOM 79 O GLN A 11 8.230 4.727 -10.271 1.00 0.00 O ATOM 80 CB GLN A 11 9.389 6.893 -12.581 1.00 0.00 C ATOM 81 CG GLN A 11 10.523 6.839 -11.504 1.00 0.00 C ATOM 82 CD GLN A 11 11.877 6.223 -11.875 1.00 0.00 C ATOM 83 OE1 GLN A 11 12.546 5.623 -11.049 1.00 0.00 O ATOM 84 NE2 GLN A 11 12.322 6.314 -13.103 1.00 0.00 N ATOM 0 H GLN A 11 7.125 7.674 -13.109 1.00 0.00 H new ATOM 0 HA GLN A 11 8.269 5.048 -12.765 1.00 0.00 H new ATOM 0 HB2 GLN A 11 9.811 6.588 -13.538 1.00 0.00 H new ATOM 0 HB3 GLN A 11 9.069 7.929 -12.690 1.00 0.00 H new ATOM 0 HG2 GLN A 11 10.707 7.860 -11.170 1.00 0.00 H new ATOM 0 HG3 GLN A 11 10.136 6.288 -10.647 1.00 0.00 H new ATOM 0 HE21 GLN A 11 11.777 6.811 -13.807 1.00 0.00 H new ATOM 0 HE22 GLN A 11 13.214 5.887 -13.355 1.00 0.00 H new ATOM 85 N ARG A 12 7.397 6.944 -10.061 1.00 0.00 N ATOM 86 CA ARG A 12 6.996 6.858 -8.663 1.00 0.00 C ATOM 87 C ARG A 12 6.292 5.555 -8.360 1.00 0.00 C ATOM 88 O ARG A 12 6.756 4.640 -7.652 1.00 0.00 O ATOM 89 CB ARG A 12 6.024 8.052 -8.378 1.00 0.00 C ATOM 90 CG ARG A 12 6.679 9.326 -7.792 1.00 0.00 C ATOM 91 CD ARG A 12 5.689 10.184 -6.991 1.00 0.00 C ATOM 92 NE ARG A 12 4.680 10.733 -7.933 1.00 0.00 N ATOM 93 CZ ARG A 12 4.803 11.858 -8.623 1.00 0.00 C ATOM 94 NH1 ARG A 12 5.836 12.645 -8.565 1.00 0.00 N ATOM 95 NH2 ARG A 12 3.833 12.187 -9.400 1.00 0.00 N ATOM 0 H ARG A 12 7.254 7.867 -10.470 1.00 0.00 H new ATOM 0 HA ARG A 12 7.883 6.902 -8.032 1.00 0.00 H new ATOM 0 HB2 ARG A 12 5.523 8.319 -9.309 1.00 0.00 H new ATOM 0 HB3 ARG A 12 5.253 7.712 -7.687 1.00 0.00 H new ATOM 0 HG2 ARG A 12 7.510 9.039 -7.147 1.00 0.00 H new ATOM 0 HG3 ARG A 12 7.096 9.922 -8.604 1.00 0.00 H new ATOM 0 HD2 ARG A 12 5.203 9.584 -6.221 1.00 0.00 H new ATOM 0 HD3 ARG A 12 6.213 10.993 -6.482 1.00 0.00 H new ATOM 0 HE ARG A 12 3.820 10.199 -8.059 1.00 0.00 H new ATOM 0 HH11 ARG A 12 6.622 12.411 -7.958 1.00 0.00 H new ATOM 0 HH12 ARG A 12 5.861 13.496 -9.126 1.00 0.00 H new ATOM 0 HH21 ARG A 12 3.009 11.590 -9.468 1.00 0.00 H new ATOM 0 HH22 ARG A 12 3.888 13.045 -9.949 1.00 0.00 H new ATOM 96 N TRP A 13 4.930 5.436 -8.951 1.00 0.00 N ATOM 97 CA TRP A 13 4.042 4.346 -8.591 1.00 0.00 C ATOM 98 C TRP A 13 4.504 3.040 -9.191 1.00 0.00 C ATOM 99 O TRP A 13 4.217 1.950 -8.678 1.00 0.00 O ATOM 100 CB TRP A 13 2.601 4.655 -9.138 1.00 0.00 C ATOM 101 CG TRP A 13 1.788 3.344 -9.120 1.00 0.00 C ATOM 102 CD1 TRP A 13 1.581 2.484 -10.215 1.00 0.00 C ATOM 103 CD2 TRP A 13 1.232 2.726 -8.023 1.00 0.00 C ATOM 104 NE1 TRP A 13 0.885 1.322 -9.825 1.00 0.00 N ATOM 105 CE2 TRP A 13 0.681 1.495 -8.461 1.00 0.00 C ATOM 106 CE3 TRP A 13 1.174 3.105 -6.656 1.00 0.00 C ATOM 107 CZ2 TRP A 13 0.050 0.643 -7.529 1.00 0.00 C ATOM 108 CZ3 TRP A 13 0.529 2.253 -5.761 1.00 0.00 C ATOM 109 CH2 TRP A 13 -0.031 1.041 -6.192 1.00 0.00 C ATOM 0 H TRP A 13 4.541 6.093 -9.628 1.00 0.00 H new ATOM 0 HA TRP A 13 4.041 4.256 -7.505 1.00 0.00 H new ATOM 0 HB2 TRP A 13 2.115 5.412 -8.523 1.00 0.00 H new ATOM 0 HB3 TRP A 13 2.656 5.054 -10.151 1.00 0.00 H new ATOM 0 HD1 TRP A 13 1.912 2.688 -11.223 1.00 0.00 H new ATOM 0 HE1 TRP A 13 0.598 0.536 -10.408 1.00 0.00 H new ATOM 0 HE3 TRP A 13 1.618 4.030 -6.318 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -0.364 -0.303 -7.845 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 0.459 2.530 -4.720 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -0.533 0.405 -5.478 1.00 0.00 H new ATOM 110 N GLN A 14 5.269 3.125 -10.459 1.00 0.00 N ATOM 111 CA GLN A 14 5.921 1.945 -11.027 1.00 0.00 C ATOM 112 C GLN A 14 6.833 1.324 -9.983 1.00 0.00 C ATOM 113 O GLN A 14 6.968 0.100 -9.870 1.00 0.00 O ATOM 114 CB GLN A 14 6.719 2.345 -12.282 1.00 0.00 C ATOM 115 CG GLN A 14 7.803 1.325 -12.769 1.00 0.00 C ATOM 116 CD GLN A 14 8.294 1.390 -14.220 1.00 0.00 C ATOM 117 OE1 GLN A 14 8.709 0.395 -14.792 1.00 0.00 O ATOM 118 NE2 GLN A 14 8.276 2.528 -14.866 1.00 0.00 N ATOM 0 H GLN A 14 5.388 3.980 -11.001 1.00 0.00 H new ATOM 0 HA GLN A 14 5.170 1.211 -11.318 1.00 0.00 H new ATOM 0 HB2 GLN A 14 6.014 2.511 -13.097 1.00 0.00 H new ATOM 0 HB3 GLN A 14 7.210 3.298 -12.086 1.00 0.00 H new ATOM 0 HG2 GLN A 14 8.674 1.438 -12.123 1.00 0.00 H new ATOM 0 HG3 GLN A 14 7.409 0.323 -12.601 1.00 0.00 H new ATOM 0 HE21 GLN A 14 7.933 3.371 -14.405 1.00 0.00 H new ATOM 0 HE22 GLN A 14 8.605 2.572 -15.830 1.00 0.00 H new ATOM 119 N SER A 15 7.514 2.291 -9.089 1.00 0.00 N ATOM 120 CA SER A 15 8.276 1.858 -7.923 1.00 0.00 C ATOM 121 C SER A 15 7.398 1.058 -6.985 1.00 0.00 C ATOM 122 O SER A 15 7.824 0.017 -6.454 1.00 0.00 O ATOM 123 CB SER A 15 8.951 3.053 -7.207 1.00 0.00 C ATOM 124 OG SER A 15 10.164 2.693 -6.536 1.00 0.00 O ATOM 0 H SER A 15 7.496 3.302 -9.227 1.00 0.00 H new ATOM 0 HA SER A 15 9.080 1.206 -8.264 1.00 0.00 H new ATOM 0 HB2 SER A 15 9.165 3.833 -7.938 1.00 0.00 H new ATOM 0 HB3 SER A 15 8.254 3.476 -6.483 1.00 0.00 H new ATOM 0 HG SER A 15 10.546 3.485 -6.104 1.00 0.00 H new ATOM 125 N VAL A 16 6.007 1.551 -6.763 1.00 0.00 N ATOM 126 CA VAL A 16 5.058 0.743 -6.006 1.00 0.00 C ATOM 127 C VAL A 16 4.780 -0.627 -6.580 1.00 0.00 C ATOM 128 O VAL A 16 4.774 -1.650 -5.850 1.00 0.00 O ATOM 129 CB VAL A 16 3.698 1.474 -5.685 1.00 0.00 C ATOM 130 CG1 VAL A 16 2.841 0.815 -4.553 1.00 0.00 C ATOM 131 CG2 VAL A 16 3.840 2.956 -5.275 1.00 0.00 C ATOM 0 H VAL A 16 5.643 2.440 -7.107 1.00 0.00 H new ATOM 0 HA VAL A 16 5.592 0.593 -5.068 1.00 0.00 H new ATOM 0 HB VAL A 16 3.198 1.382 -6.649 1.00 0.00 H new ATOM 0 HG11 VAL A 16 1.927 1.390 -4.407 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.586 -0.206 -4.837 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.413 0.801 -3.625 1.00 0.00 H new ATOM 0 HG21 VAL A 16 2.854 3.374 -5.074 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.454 3.028 -4.377 1.00 0.00 H new ATOM 0 HG23 VAL A 16 4.313 3.514 -6.084 1.00 0.00 H new ATOM 132 N LEU A 17 4.437 -0.728 -8.010 1.00 0.00 N ATOM 133 CA LEU A 17 4.187 -2.033 -8.658 1.00 0.00 C ATOM 134 C LEU A 17 5.313 -2.982 -8.340 1.00 0.00 C ATOM 135 O LEU A 17 5.147 -4.117 -7.878 1.00 0.00 O ATOM 136 CB LEU A 17 4.011 -1.865 -10.193 1.00 0.00 C ATOM 137 CG LEU A 17 2.681 -1.239 -10.700 1.00 0.00 C ATOM 138 CD1 LEU A 17 2.450 -1.616 -12.169 1.00 0.00 C ATOM 139 CD2 LEU A 17 1.468 -1.666 -9.857 1.00 0.00 C ATOM 0 H LEU A 17 4.351 0.075 -8.633 1.00 0.00 H new ATOM 0 HA LEU A 17 3.259 -2.450 -8.267 1.00 0.00 H new ATOM 0 HB2 LEU A 17 4.833 -1.251 -10.560 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.117 -2.847 -10.653 1.00 0.00 H new ATOM 0 HG LEU A 17 2.779 -0.158 -10.603 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.516 -1.173 -12.516 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.276 -1.242 -12.775 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.394 -2.701 -12.262 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.566 -1.200 -10.255 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.363 -2.750 -9.894 1.00 0.00 H new ATOM 0 HD23 LEU A 17 1.614 -1.351 -8.824 1.00 0.00 H new ATOM 205 N PHE A 27 9.504 7.003 -0.072 1.00 0.00 N ATOM 206 CA PHE A 27 8.270 7.769 -0.283 1.00 0.00 C ATOM 207 C PHE A 27 7.058 6.980 0.147 1.00 0.00 C ATOM 208 O PHE A 27 7.086 5.732 0.185 1.00 0.00 O ATOM 209 CB PHE A 27 8.140 8.173 -1.780 1.00 0.00 C ATOM 210 CG PHE A 27 7.909 7.058 -2.814 1.00 0.00 C ATOM 211 CD1 PHE A 27 8.179 5.727 -2.486 1.00 0.00 C ATOM 212 CD2 PHE A 27 7.435 7.370 -4.093 1.00 0.00 C ATOM 213 CE1 PHE A 27 7.980 4.718 -3.422 1.00 0.00 C ATOM 214 CE2 PHE A 27 7.235 6.359 -5.029 1.00 0.00 C ATOM 215 CZ PHE A 27 7.508 5.034 -4.694 1.00 0.00 C ATOM 0 HA PHE A 27 8.323 8.670 0.329 1.00 0.00 H new ATOM 0 HB2 PHE A 27 7.316 8.881 -1.864 1.00 0.00 H new ATOM 0 HB3 PHE A 27 9.048 8.706 -2.062 1.00 0.00 H new ATOM 0 HD1 PHE A 27 8.544 5.480 -1.500 1.00 0.00 H new ATOM 0 HD2 PHE A 27 7.224 8.396 -4.354 1.00 0.00 H new ATOM 0 HE1 PHE A 27 8.191 3.691 -3.163 1.00 0.00 H new ATOM 0 HE2 PHE A 27 6.868 6.602 -6.015 1.00 0.00 H new ATOM 0 HZ PHE A 27 7.353 4.251 -5.422 1.00 0.00 H new ATOM 216 N VAL A 28 5.844 7.721 0.563 1.00 0.00 N ATOM 217 CA VAL A 28 4.646 7.054 1.071 1.00 0.00 C ATOM 218 C VAL A 28 3.537 7.052 0.042 1.00 0.00 C ATOM 219 O VAL A 28 3.518 7.837 -0.915 1.00 0.00 O ATOM 220 CB VAL A 28 4.163 7.740 2.409 1.00 0.00 C ATOM 221 CG1 VAL A 28 4.240 6.867 3.695 1.00 0.00 C ATOM 222 CG2 VAL A 28 4.935 9.031 2.771 1.00 0.00 C ATOM 0 H VAL A 28 5.765 8.737 0.522 1.00 0.00 H new ATOM 0 HA VAL A 28 4.902 6.016 1.282 1.00 0.00 H new ATOM 0 HB VAL A 28 3.123 7.936 2.149 1.00 0.00 H new ATOM 0 HG11 VAL A 28 3.883 7.444 4.548 1.00 0.00 H new ATOM 0 HG12 VAL A 28 3.618 5.980 3.571 1.00 0.00 H new ATOM 0 HG13 VAL A 28 5.273 6.565 3.868 1.00 0.00 H new ATOM 0 HG21 VAL A 28 4.543 9.440 3.702 1.00 0.00 H new ATOM 0 HG22 VAL A 28 5.993 8.800 2.893 1.00 0.00 H new ATOM 0 HG23 VAL A 28 4.813 9.764 1.973 1.00 0.00 H new ATOM 223 N PHE A 29 2.455 6.062 0.265 1.00 0.00 N ATOM 224 CA PHE A 29 1.279 5.967 -0.594 1.00 0.00 C ATOM 225 C PHE A 29 0.042 5.703 0.235 1.00 0.00 C ATOM 226 O PHE A 29 0.048 4.856 1.147 1.00 0.00 O ATOM 227 CB PHE A 29 1.459 4.811 -1.626 1.00 0.00 C ATOM 228 CG PHE A 29 0.920 3.424 -1.244 1.00 0.00 C ATOM 229 CD1 PHE A 29 -0.414 3.085 -1.482 1.00 0.00 C ATOM 230 CD2 PHE A 29 1.790 2.468 -0.710 1.00 0.00 C ATOM 231 CE1 PHE A 29 -0.872 1.803 -1.185 1.00 0.00 C ATOM 232 CE2 PHE A 29 1.330 1.191 -0.408 1.00 0.00 C ATOM 233 CZ PHE A 29 -0.001 0.859 -0.645 1.00 0.00 C ATOM 0 H PHE A 29 2.462 5.387 1.029 1.00 0.00 H new ATOM 0 HA PHE A 29 1.164 6.913 -1.123 1.00 0.00 H new ATOM 0 HB2 PHE A 29 0.978 5.114 -2.556 1.00 0.00 H new ATOM 0 HB3 PHE A 29 2.524 4.711 -1.836 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -1.091 3.817 -1.897 1.00 0.00 H new ATOM 0 HD2 PHE A 29 2.824 2.723 -0.531 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -1.903 1.541 -1.373 1.00 0.00 H new ATOM 0 HE2 PHE A 29 2.004 0.458 0.010 1.00 0.00 H new ATOM 0 HZ PHE A 29 -0.359 -0.132 -0.410 1.00 0.00 H new ATOM 234 N ALA A 30 -1.159 6.515 -0.053 1.00 0.00 N ATOM 235 CA ALA A 30 -2.346 6.461 0.797 1.00 0.00 C ATOM 236 C ALA A 30 -3.574 6.115 -0.012 1.00 0.00 C ATOM 237 O ALA A 30 -4.156 6.959 -0.707 1.00 0.00 O ATOM 238 CB ALA A 30 -2.467 7.814 1.518 1.00 0.00 C ATOM 0 H ALA A 30 -1.238 7.152 -0.845 1.00 0.00 H new ATOM 0 HA ALA A 30 -2.255 5.671 1.542 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -3.346 7.806 2.162 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -1.576 7.985 2.122 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -2.565 8.611 0.781 1.00 0.00 H new ATOM 239 N VAL A 31 -4.060 4.723 0.097 1.00 0.00 N ATOM 240 CA VAL A 31 -5.298 4.285 -0.541 1.00 0.00 C ATOM 241 C VAL A 31 -6.475 4.497 0.384 1.00 0.00 C ATOM 242 O VAL A 31 -6.696 3.726 1.331 1.00 0.00 O ATOM 243 CB VAL A 31 -5.175 2.769 -0.966 1.00 0.00 C ATOM 244 CG1 VAL A 31 -4.776 1.767 0.155 1.00 0.00 C ATOM 245 CG2 VAL A 31 -6.462 2.179 -1.592 1.00 0.00 C ATOM 0 H VAL A 31 -3.573 3.991 0.614 1.00 0.00 H new ATOM 0 HA VAL A 31 -5.467 4.882 -1.437 1.00 0.00 H new ATOM 0 HB VAL A 31 -4.366 2.850 -1.692 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -4.724 0.760 -0.259 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -3.803 2.043 0.560 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -5.521 1.795 0.950 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -6.293 1.135 -1.856 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -7.279 2.244 -0.873 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -6.722 2.742 -2.488 1.00 0.00 H new ATOM 246 N ARG A 32 -7.303 5.695 0.132 1.00 0.00 N ATOM 247 CA ARG A 32 -8.386 6.102 1.024 1.00 0.00 C ATOM 248 C ARG A 32 -9.701 5.453 0.664 1.00 0.00 C ATOM 249 O ARG A 32 -10.698 6.135 0.336 1.00 0.00 O ATOM 250 CB ARG A 32 -8.500 7.653 0.984 1.00 0.00 C ATOM 251 CG ARG A 32 -9.440 8.265 2.056 1.00 0.00 C ATOM 252 CD ARG A 32 -9.322 9.792 2.141 1.00 0.00 C ATOM 253 NE ARG A 32 -10.046 10.383 0.986 1.00 0.00 N ATOM 254 CZ ARG A 32 -9.717 11.507 0.365 1.00 0.00 C ATOM 255 NH1 ARG A 32 -8.704 12.255 0.689 1.00 0.00 N ATOM 256 NH2 ARG A 32 -10.454 11.877 -0.622 1.00 0.00 N ATOM 0 H ARG A 32 -7.174 6.309 -0.672 1.00 0.00 H new ATOM 0 HA ARG A 32 -8.152 5.768 2.035 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -7.505 8.080 1.108 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -8.854 7.952 -0.003 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -10.471 7.996 1.826 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -9.207 7.832 3.029 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -9.744 10.153 3.079 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -8.274 10.093 2.126 1.00 0.00 H new ATOM 0 HE ARG A 32 -10.865 9.882 0.642 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -8.102 11.988 1.468 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -8.512 13.108 0.164 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -11.256 11.312 -0.899 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -10.236 12.736 -1.127 1.00 0.00 H new ATOM 257 N THR A 33 -9.774 3.976 0.671 1.00 0.00 N ATOM 258 CA THR A 33 -11.040 3.260 0.509 1.00 0.00 C ATOM 259 C THR A 33 -11.306 2.372 1.702 1.00 0.00 C ATOM 260 O THR A 33 -12.425 2.301 2.228 1.00 0.00 O ATOM 261 CB THR A 33 -11.044 2.430 -0.818 1.00 0.00 C ATOM 262 OG1 THR A 33 -12.351 2.395 -1.380 1.00 0.00 O ATOM 263 CG2 THR A 33 -10.634 0.946 -0.701 1.00 0.00 C ATOM 0 H THR A 33 -8.962 3.369 0.787 1.00 0.00 H new ATOM 0 HA THR A 33 -11.842 3.995 0.448 1.00 0.00 H new ATOM 0 HB THR A 33 -10.301 2.950 -1.422 1.00 0.00 H new ATOM 0 HG1 THR A 33 -12.336 1.874 -2.210 1.00 0.00 H new ATOM 0 HG21 THR A 33 -10.676 0.478 -1.685 1.00 0.00 H new ATOM 0 HG22 THR A 33 -9.619 0.879 -0.310 1.00 0.00 H new ATOM 0 HG23 THR A 33 -11.318 0.432 -0.025 1.00 0.00 H new ATOM 264 N THR A 34 -10.163 1.565 2.182 1.00 0.00 N ATOM 265 CA THR A 34 -10.212 0.796 3.422 1.00 0.00 C ATOM 266 C THR A 34 -9.511 1.532 4.541 1.00 0.00 C ATOM 267 O THR A 34 -9.740 1.277 5.731 1.00 0.00 O ATOM 268 CB THR A 34 -9.584 -0.624 3.216 1.00 0.00 C ATOM 269 OG1 THR A 34 -10.168 -1.269 2.091 1.00 0.00 O ATOM 270 CG2 THR A 34 -9.766 -1.628 4.374 1.00 0.00 C ATOM 0 H THR A 34 -9.276 1.493 1.684 1.00 0.00 H new ATOM 0 HA THR A 34 -11.258 0.671 3.702 1.00 0.00 H new ATOM 0 HB THR A 34 -8.523 -0.399 3.112 1.00 0.00 H new ATOM 0 HG1 THR A 34 -9.764 -2.154 1.975 1.00 0.00 H new ATOM 0 HG21 THR A 34 -9.289 -2.573 4.114 1.00 0.00 H new ATOM 0 HG22 THR A 34 -9.308 -1.227 5.278 1.00 0.00 H new ATOM 0 HG23 THR A 34 -10.829 -1.794 4.548 1.00 0.00 H new ATOM 271 N GLY A 35 -8.567 2.597 4.136 1.00 0.00 N ATOM 272 CA GLY A 35 -7.950 3.502 5.100 1.00 0.00 C ATOM 273 C GLY A 35 -6.607 3.013 5.584 1.00 0.00 C ATOM 274 O GLY A 35 -6.411 2.738 6.783 1.00 0.00 O ATOM 0 H GLY A 35 -8.289 2.767 3.169 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -7.831 4.485 4.644 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -8.616 3.625 5.954 1.00 0.00 H new ATOM 275 N ILE A 36 -5.537 2.850 4.577 1.00 0.00 N ATOM 276 CA ILE A 36 -4.155 2.562 4.959 1.00 0.00 C ATOM 277 C ILE A 36 -3.194 3.428 4.180 1.00 0.00 C ATOM 278 O ILE A 36 -3.316 3.604 2.956 1.00 0.00 O ATOM 279 CB ILE A 36 -3.813 1.021 4.860 1.00 0.00 C ATOM 280 CG1 ILE A 36 -3.150 0.536 3.531 1.00 0.00 C ATOM 281 CG2 ILE A 36 -5.050 0.109 5.140 1.00 0.00 C ATOM 282 CD1 ILE A 36 -2.000 -0.482 3.685 1.00 0.00 C ATOM 0 H ILE A 36 -5.687 2.926 3.571 1.00 0.00 H new ATOM 0 HA ILE A 36 -4.039 2.818 6.012 1.00 0.00 H new ATOM 0 HB ILE A 36 -3.062 0.918 5.643 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -3.922 0.091 2.904 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -2.769 1.407 2.998 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -4.756 -0.938 5.058 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -5.425 0.303 6.145 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -5.833 0.324 4.413 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -1.615 -0.748 2.700 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -1.200 -0.040 4.280 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -2.371 -1.377 4.184 1.00 0.00 H new ATOM 283 N PHE A 37 -2.127 4.093 4.956 1.00 0.00 N ATOM 284 CA PHE A 37 -1.015 4.818 4.315 1.00 0.00 C ATOM 285 C PHE A 37 0.274 4.082 4.587 1.00 0.00 C ATOM 286 O PHE A 37 0.684 3.954 5.771 1.00 0.00 O ATOM 287 CB PHE A 37 -0.938 6.276 4.855 1.00 0.00 C ATOM 288 CG PHE A 37 -0.067 6.584 6.082 1.00 0.00 C ATOM 289 CD1 PHE A 37 1.310 6.780 5.951 1.00 0.00 C ATOM 290 CD2 PHE A 37 -0.659 6.674 7.347 1.00 0.00 C ATOM 291 CE1 PHE A 37 2.085 7.065 7.072 1.00 0.00 C ATOM 292 CE2 PHE A 37 0.116 6.964 8.465 1.00 0.00 C ATOM 293 CZ PHE A 37 1.488 7.160 8.328 1.00 0.00 C ATOM 0 H PHE A 37 -2.090 4.094 5.975 1.00 0.00 H new ATOM 0 HA PHE A 37 -1.182 4.866 3.239 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.588 6.908 4.039 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -1.955 6.592 5.089 1.00 0.00 H new ATOM 0 HD1 PHE A 37 1.774 6.710 4.978 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -1.722 6.518 7.456 1.00 0.00 H new ATOM 0 HE1 PHE A 37 3.150 7.213 6.968 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -0.346 7.037 9.439 1.00 0.00 H new ATOM 0 HZ PHE A 37 2.090 7.386 9.196 1.00 0.00 H new ATOM 294 N CYS A 38 1.026 3.474 3.470 1.00 0.00 N ATOM 295 CA CYS A 38 2.157 2.577 3.692 1.00 0.00 C ATOM 296 C CYS A 38 3.320 2.906 2.794 1.00 0.00 C ATOM 297 O CYS A 38 3.176 3.609 1.777 1.00 0.00 O ATOM 298 CB CYS A 38 1.659 1.127 3.437 1.00 0.00 C ATOM 299 SG CYS A 38 2.985 -0.073 3.718 1.00 0.00 S ATOM 0 H CYS A 38 0.809 3.637 2.487 1.00 0.00 H new ATOM 0 HA CYS A 38 2.518 2.689 4.714 1.00 0.00 H new ATOM 0 HB2 CYS A 38 0.818 0.906 4.095 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.294 1.039 2.414 1.00 0.00 H new ATOM 0 HG CYS A 38 3.644 0.252 4.790 1.00 0.00 H new ATOM 300 N ARG A 39 4.642 2.391 3.198 1.00 0.00 N ATOM 301 CA ARG A 39 5.779 2.419 2.260 1.00 0.00 C ATOM 302 C ARG A 39 5.548 1.309 1.252 1.00 0.00 C ATOM 303 O ARG A 39 5.700 0.120 1.562 1.00 0.00 O ATOM 304 CB ARG A 39 7.105 2.284 3.043 1.00 0.00 C ATOM 305 CG ARG A 39 8.390 2.584 2.225 1.00 0.00 C ATOM 306 CD ARG A 39 8.869 1.375 1.411 1.00 0.00 C ATOM 307 NE ARG A 39 9.378 0.346 2.353 1.00 0.00 N ATOM 308 CZ ARG A 39 10.593 0.322 2.885 1.00 0.00 C ATOM 309 NH1 ARG A 39 11.514 1.210 2.652 1.00 0.00 N ATOM 310 NH2 ARG A 39 10.873 -0.647 3.682 1.00 0.00 N ATOM 0 H ARG A 39 4.852 1.997 4.115 1.00 0.00 H new ATOM 0 HA ARG A 39 5.853 3.363 1.721 1.00 0.00 H new ATOM 0 HB2 ARG A 39 7.073 2.958 3.899 1.00 0.00 H new ATOM 0 HB3 ARG A 39 7.173 1.270 3.438 1.00 0.00 H new ATOM 0 HG2 ARG A 39 8.200 3.419 1.550 1.00 0.00 H new ATOM 0 HG3 ARG A 39 9.183 2.897 2.904 1.00 0.00 H new ATOM 0 HD2 ARG A 39 8.051 0.971 0.815 1.00 0.00 H new ATOM 0 HD3 ARG A 39 9.653 1.673 0.715 1.00 0.00 H new ATOM 0 HE ARG A 39 8.740 -0.406 2.613 1.00 0.00 H new ATOM 0 HH11 ARG A 39 11.323 1.990 2.023 1.00 0.00 H new ATOM 0 HH12 ARG A 39 12.427 1.126 3.098 1.00 0.00 H new ATOM 0 HH21 ARG A 39 10.172 -1.360 3.884 1.00 0.00 H new ATOM 0 HH22 ARG A 39 11.796 -0.703 4.112 1.00 0.00 H new ATOM 311 N PRO A 40 5.165 1.724 -0.108 1.00 0.00 N ATOM 312 CA PRO A 40 4.807 0.804 -1.291 1.00 0.00 C ATOM 313 C PRO A 40 5.232 -0.636 -1.199 1.00 0.00 C ATOM 314 O PRO A 40 6.374 -0.995 -1.550 1.00 0.00 O ATOM 315 CB PRO A 40 5.443 1.513 -2.492 1.00 0.00 C ATOM 316 CG PRO A 40 5.077 2.972 -2.166 1.00 0.00 C ATOM 317 CD PRO A 40 5.036 3.105 -0.639 1.00 0.00 C ATOM 0 HA PRO A 40 3.725 0.685 -1.344 1.00 0.00 H new ATOM 0 HB2 PRO A 40 6.520 1.356 -2.546 1.00 0.00 H new ATOM 0 HB3 PRO A 40 5.024 1.181 -3.442 1.00 0.00 H new ATOM 0 HG2 PRO A 40 5.812 3.656 -2.591 1.00 0.00 H new ATOM 0 HG3 PRO A 40 4.111 3.231 -2.600 1.00 0.00 H new ATOM 0 HD2 PRO A 40 5.847 3.739 -0.280 1.00 0.00 H new ATOM 0 HD3 PRO A 40 4.103 3.564 -0.312 1.00 0.00 H new ATOM 318 N SER A 41 4.258 -1.615 -0.640 1.00 0.00 N ATOM 319 CA SER A 41 4.577 -3.035 -0.548 1.00 0.00 C ATOM 320 C SER A 41 3.414 -3.938 -0.225 1.00 0.00 C ATOM 321 O SER A 41 3.075 -4.862 -0.992 1.00 0.00 O ATOM 322 CB SER A 41 5.747 -3.258 0.456 1.00 0.00 C ATOM 323 OG SER A 41 5.561 -2.565 1.692 1.00 0.00 O ATOM 0 H SER A 41 3.331 -1.366 -0.295 1.00 0.00 H new ATOM 0 HA SER A 41 4.879 -3.328 -1.554 1.00 0.00 H new ATOM 0 HB2 SER A 41 5.849 -4.325 0.656 1.00 0.00 H new ATOM 0 HB3 SER A 41 6.680 -2.929 -0.002 1.00 0.00 H new ATOM 0 HG SER A 41 4.909 -3.047 2.242 1.00 0.00 H new ATOM 324 N CYS A 42 2.645 -3.675 1.016 1.00 0.00 N ATOM 325 CA CYS A 42 1.655 -4.562 1.606 1.00 0.00 C ATOM 326 C CYS A 42 1.452 -5.853 0.837 1.00 0.00 C ATOM 327 O CYS A 42 0.549 -6.030 0.013 1.00 0.00 O ATOM 328 CB CYS A 42 0.345 -3.833 1.958 1.00 0.00 C ATOM 329 SG CYS A 42 0.523 -2.106 2.452 1.00 0.00 S ATOM 0 H CYS A 42 2.770 -2.818 1.554 1.00 0.00 H new ATOM 0 HA CYS A 42 2.078 -4.885 2.558 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -0.319 -3.879 1.095 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.146 -4.375 2.766 1.00 0.00 H new ATOM 0 HG CYS A 42 1.715 -1.913 2.934 1.00 0.00 H new ATOM 330 N ARG A 43 2.443 -6.917 1.138 1.00 0.00 N ATOM 331 CA ARG A 43 2.398 -8.299 0.679 1.00 0.00 C ATOM 332 C ARG A 43 1.222 -8.643 -0.189 1.00 0.00 C ATOM 333 O ARG A 43 1.329 -8.708 -1.432 1.00 0.00 O ATOM 334 CB ARG A 43 2.459 -9.230 1.933 1.00 0.00 C ATOM 335 CG ARG A 43 2.753 -8.507 3.271 1.00 0.00 C ATOM 336 CD ARG A 43 2.330 -9.327 4.496 1.00 0.00 C ATOM 337 NE ARG A 43 3.483 -10.158 4.926 1.00 0.00 N ATOM 338 CZ ARG A 43 4.354 -9.836 5.873 1.00 0.00 C ATOM 339 NH1 ARG A 43 4.318 -8.732 6.559 1.00 0.00 N ATOM 340 NH2 ARG A 43 5.294 -10.677 6.125 1.00 0.00 N ATOM 0 H ARG A 43 3.262 -6.732 1.718 1.00 0.00 H new ATOM 0 HA ARG A 43 3.259 -8.449 0.028 1.00 0.00 H new ATOM 0 HB2 ARG A 43 1.509 -9.756 2.023 1.00 0.00 H new ATOM 0 HB3 ARG A 43 3.227 -9.985 1.769 1.00 0.00 H new ATOM 0 HG2 ARG A 43 3.819 -8.291 3.335 1.00 0.00 H new ATOM 0 HG3 ARG A 43 2.232 -7.549 3.283 1.00 0.00 H new ATOM 0 HD2 ARG A 43 2.016 -8.666 5.304 1.00 0.00 H new ATOM 0 HD3 ARG A 43 1.477 -9.960 4.252 1.00 0.00 H new ATOM 0 HE ARG A 43 3.616 -11.052 4.453 1.00 0.00 H new ATOM 0 HH11 ARG A 43 3.584 -8.046 6.383 1.00 0.00 H new ATOM 0 HH12 ARG A 43 5.023 -8.552 7.273 1.00 0.00 H new ATOM 0 HH21 ARG A 43 5.348 -11.552 5.604 1.00 0.00 H new ATOM 0 HH22 ARG A 43 5.985 -10.469 6.846 1.00 0.00 H new ATOM 341 N ALA A 44 -0.059 -8.944 0.483 1.00 0.00 N ATOM 342 CA ALA A 44 -1.207 -9.478 -0.234 1.00 0.00 C ATOM 343 C ALA A 44 -1.637 -8.537 -1.345 1.00 0.00 C ATOM 344 O ALA A 44 -1.045 -7.481 -1.591 1.00 0.00 O ATOM 345 CB ALA A 44 -2.340 -9.733 0.778 1.00 0.00 C ATOM 0 H ALA A 44 -0.221 -8.799 1.480 1.00 0.00 H new ATOM 0 HA ALA A 44 -0.943 -10.421 -0.714 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -3.210 -10.134 0.257 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -2.004 -10.449 1.528 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -2.609 -8.796 1.266 1.00 0.00 H new ATOM 346 N ARG A 45 -2.803 -9.012 -2.137 1.00 0.00 N ATOM 347 CA ARG A 45 -3.392 -8.202 -3.198 1.00 0.00 C ATOM 348 C ARG A 45 -3.709 -6.811 -2.690 1.00 0.00 C ATOM 349 O ARG A 45 -4.779 -6.551 -2.126 1.00 0.00 O ATOM 350 CB ARG A 45 -4.655 -8.919 -3.746 1.00 0.00 C ATOM 351 CG ARG A 45 -5.681 -9.361 -2.670 1.00 0.00 C ATOM 352 CD ARG A 45 -7.129 -9.070 -3.085 1.00 0.00 C ATOM 353 NE ARG A 45 -7.901 -10.337 -3.014 1.00 0.00 N ATOM 354 CZ ARG A 45 -7.835 -11.328 -3.892 1.00 0.00 C ATOM 355 NH1 ARG A 45 -7.071 -11.328 -4.944 1.00 0.00 N ATOM 356 NH2 ARG A 45 -8.580 -12.356 -3.683 1.00 0.00 N ATOM 0 H ARG A 45 -3.258 -9.914 -1.995 1.00 0.00 H new ATOM 0 HA ARG A 45 -2.679 -8.089 -4.015 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -5.155 -8.254 -4.450 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -4.339 -9.798 -4.307 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -5.568 -10.429 -2.482 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -5.465 -8.847 -1.733 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -7.569 -8.321 -2.427 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -7.159 -8.664 -4.096 1.00 0.00 H new ATOM 0 HE ARG A 45 -8.535 -10.454 -2.224 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -6.469 -10.528 -5.137 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -7.074 -12.128 -5.576 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -9.190 -12.386 -2.866 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -8.560 -13.141 -4.334 1.00 0.00 H new ATOM 357 N HIS A 46 -2.649 -5.797 -2.875 1.00 0.00 N ATOM 358 CA HIS A 46 -2.724 -4.467 -2.281 1.00 0.00 C ATOM 359 C HIS A 46 -3.799 -3.628 -2.932 1.00 0.00 C ATOM 360 O HIS A 46 -4.726 -4.136 -3.576 1.00 0.00 O ATOM 361 CB HIS A 46 -1.343 -3.821 -2.493 1.00 0.00 C ATOM 362 CG HIS A 46 -1.023 -3.627 -3.946 1.00 0.00 C ATOM 363 ND1 HIS A 46 -1.523 -4.389 -4.999 1.00 0.00 N ATOM 364 CD2 HIS A 46 -0.167 -2.634 -4.400 1.00 0.00 C ATOM 365 CE1 HIS A 46 -0.914 -3.779 -6.034 1.00 0.00 C ATOM 366 NE2 HIS A 46 -0.091 -2.730 -5.765 1.00 0.00 N ATOM 0 H HIS A 46 -1.805 -5.959 -3.424 1.00 0.00 H new ATOM 0 HA HIS A 46 -2.981 -4.535 -1.224 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -1.313 -2.857 -1.985 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -0.577 -4.447 -2.035 1.00 0.00 H new ATOM 0 HD2 HIS A 46 0.349 -1.912 -3.785 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -1.075 -4.113 -7.048 1.00 0.00 H new ATOM 0 HE2 HIS A 46 0.448 -2.158 -6.416 1.00 0.00 H new ATOM 367 N ALA A 47 -3.697 -2.167 -2.720 1.00 0.00 N ATOM 368 CA ALA A 47 -4.745 -1.247 -3.152 1.00 0.00 C ATOM 369 C ALA A 47 -4.580 -0.891 -4.610 1.00 0.00 C ATOM 370 O ALA A 47 -3.553 -1.178 -5.241 1.00 0.00 O ATOM 371 CB ALA A 47 -4.695 -0.018 -2.228 1.00 0.00 C ATOM 0 H ALA A 47 -2.903 -1.714 -2.267 1.00 0.00 H new ATOM 0 HA ALA A 47 -5.729 -1.710 -3.073 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -5.468 0.692 -2.524 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -4.865 -0.330 -1.198 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -3.717 0.457 -2.307 1.00 0.00 H new ATOM 372 N LEU A 48 -5.729 -0.213 -5.251 1.00 0.00 N ATOM 373 CA LEU A 48 -5.641 0.334 -6.603 1.00 0.00 C ATOM 374 C LEU A 48 -5.003 1.703 -6.583 1.00 0.00 C ATOM 375 O LEU A 48 -5.024 2.418 -5.571 1.00 0.00 O ATOM 376 CB LEU A 48 -7.042 0.365 -7.276 1.00 0.00 C ATOM 377 CG LEU A 48 -8.297 0.116 -6.396 1.00 0.00 C ATOM 378 CD1 LEU A 48 -8.446 1.235 -5.356 1.00 0.00 C ATOM 379 CD2 LEU A 48 -9.589 0.007 -7.224 1.00 0.00 C ATOM 0 H LEU A 48 -6.637 -0.085 -4.803 1.00 0.00 H new ATOM 0 HA LEU A 48 -5.004 -0.318 -7.201 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -7.159 1.339 -7.751 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -7.043 -0.380 -8.072 1.00 0.00 H new ATOM 0 HG LEU A 48 -8.147 -0.841 -5.896 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -9.329 1.049 -4.745 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -7.562 1.259 -4.718 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -8.552 2.193 -5.865 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -10.434 -0.167 -6.558 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -9.747 0.934 -7.776 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -9.503 -0.823 -7.925 1.00 0.00 H new ATOM 380 N ARG A 49 -4.382 2.163 -7.848 1.00 0.00 N ATOM 381 CA ARG A 49 -3.812 3.498 -7.985 1.00 0.00 C ATOM 382 C ARG A 49 -4.891 4.546 -8.134 1.00 0.00 C ATOM 383 O ARG A 49 -4.606 5.755 -8.198 1.00 0.00 O ATOM 384 CB ARG A 49 -2.860 3.535 -9.218 1.00 0.00 C ATOM 385 CG ARG A 49 -2.311 2.182 -9.734 1.00 0.00 C ATOM 386 CD ARG A 49 -2.750 1.865 -11.170 1.00 0.00 C ATOM 387 NE ARG A 49 -4.229 1.951 -11.255 1.00 0.00 N ATOM 388 CZ ARG A 49 -4.947 1.780 -12.358 1.00 0.00 C ATOM 389 NH1 ARG A 49 -4.445 1.519 -13.529 1.00 0.00 N ATOM 390 NH2 ARG A 49 -6.226 1.880 -12.255 1.00 0.00 N ATOM 0 H ARG A 49 -4.313 1.589 -8.688 1.00 0.00 H new ATOM 0 HA ARG A 49 -3.250 3.724 -7.079 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -3.390 4.019 -10.039 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -2.010 4.171 -8.969 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -1.222 2.197 -9.688 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -2.647 1.384 -9.073 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -2.292 2.567 -11.867 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -2.414 0.868 -11.455 1.00 0.00 H new ATOM 0 HE ARG A 49 -4.736 2.159 -10.394 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -3.435 1.433 -13.643 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -5.061 1.400 -14.333 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -6.650 2.084 -11.350 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -6.815 1.756 -13.078 1.00 0.00 H new ATOM 391 N GLU A 50 -6.295 4.084 -8.162 1.00 0.00 N ATOM 392 CA GLU A 50 -7.409 4.948 -8.527 1.00 0.00 C ATOM 393 C GLU A 50 -7.828 5.940 -7.475 1.00 0.00 C ATOM 394 O GLU A 50 -8.386 7.016 -7.808 1.00 0.00 O ATOM 395 CB GLU A 50 -8.605 4.041 -8.952 1.00 0.00 C ATOM 396 CG GLU A 50 -9.858 4.017 -8.017 1.00 0.00 C ATOM 397 CD GLU A 50 -11.095 4.814 -8.440 1.00 0.00 C ATOM 398 OE1 GLU A 50 -11.320 5.127 -9.601 1.00 0.00 O ATOM 399 OE2 GLU A 50 -11.917 5.138 -7.404 1.00 0.00 O ATOM 0 H GLU A 50 -6.574 3.131 -7.928 1.00 0.00 H new ATOM 0 HA GLU A 50 -7.068 5.575 -9.351 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -8.931 4.356 -9.943 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -8.236 3.020 -9.047 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -10.159 2.977 -7.892 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -9.548 4.379 -7.037 1.00 0.00 H new ATOM 400 N ASN A 51 -7.540 5.644 -6.067 1.00 0.00 N ATOM 401 CA ASN A 51 -8.066 6.471 -4.953 1.00 0.00 C ATOM 402 C ASN A 51 -6.894 6.775 -4.037 1.00 0.00 C ATOM 403 O ASN A 51 -7.050 7.118 -2.856 1.00 0.00 O ATOM 404 CB ASN A 51 -9.038 5.546 -4.174 1.00 0.00 C ATOM 405 CG ASN A 51 -8.372 4.509 -3.240 1.00 0.00 C ATOM 406 OD1 ASN A 51 -7.699 3.581 -3.658 1.00 0.00 O ATOM 407 ND2 ASN A 51 -8.564 4.641 -1.956 1.00 0.00 N ATOM 0 H ASN A 51 -6.965 4.858 -5.764 1.00 0.00 H new ATOM 0 HA ASN A 51 -8.547 7.388 -5.294 1.00 0.00 H new ATOM 0 HB2 ASN A 51 -9.704 6.169 -3.578 1.00 0.00 H new ATOM 0 HB3 ASN A 51 -9.659 5.013 -4.894 1.00 0.00 H new ATOM 0 HD21 ASN A 51 -8.152 3.970 -1.307 1.00 0.00 H new ATOM 0 HD22 ASN A 51 -9.126 5.415 -1.601 1.00 0.00 H new ATOM 408 N VAL A 52 -5.553 6.578 -4.627 1.00 0.00 N ATOM 409 CA VAL A 52 -4.347 6.474 -3.808 1.00 0.00 C ATOM 410 C VAL A 52 -3.640 7.802 -3.753 1.00 0.00 C ATOM 411 O VAL A 52 -3.724 8.583 -4.746 1.00 0.00 O ATOM 412 CB VAL A 52 -3.416 5.331 -4.384 1.00 0.00 C ATOM 413 CG1 VAL A 52 -2.326 5.760 -5.402 1.00 0.00 C ATOM 414 CG2 VAL A 52 -2.664 4.535 -3.284 1.00 0.00 C ATOM 0 H VAL A 52 -5.383 6.503 -5.630 1.00 0.00 H new ATOM 0 HA VAL A 52 -4.615 6.208 -2.786 1.00 0.00 H new ATOM 0 HB VAL A 52 -4.161 4.727 -4.902 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -1.759 4.885 -5.718 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -2.799 6.219 -6.270 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -1.653 6.479 -4.934 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -2.045 3.768 -3.749 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -2.032 5.214 -2.711 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -3.387 4.063 -2.618 1.00 0.00 H new ATOM 415 N SER A 53 -2.844 8.190 -2.572 1.00 0.00 N ATOM 416 CA SER A 53 -2.170 9.487 -2.481 1.00 0.00 C ATOM 417 C SER A 53 -0.721 9.344 -2.083 1.00 0.00 C ATOM 418 O SER A 53 -0.379 8.723 -1.067 1.00 0.00 O ATOM 419 CB SER A 53 -2.939 10.449 -1.543 1.00 0.00 C ATOM 420 OG SER A 53 -2.322 11.738 -1.441 1.00 0.00 O ATOM 0 H SER A 53 -2.713 7.592 -1.756 1.00 0.00 H new ATOM 0 HA SER A 53 -2.174 9.930 -3.477 1.00 0.00 H new ATOM 0 HB2 SER A 53 -3.959 10.568 -1.909 1.00 0.00 H new ATOM 0 HB3 SER A 53 -3.006 10.004 -0.550 1.00 0.00 H new ATOM 0 HG SER A 53 -2.848 12.306 -0.839 1.00 0.00 H new ATOM 421 N PHE A 54 0.271 10.022 -2.952 1.00 0.00 N ATOM 422 CA PHE A 54 1.706 9.825 -2.781 1.00 0.00 C ATOM 423 C PHE A 54 2.359 11.002 -2.090 1.00 0.00 C ATOM 424 O PHE A 54 2.161 12.174 -2.437 1.00 0.00 O ATOM 425 CB PHE A 54 2.399 9.612 -4.161 1.00 0.00 C ATOM 426 CG PHE A 54 1.821 8.511 -5.063 1.00 0.00 C ATOM 427 CD1 PHE A 54 0.445 8.411 -5.282 1.00 0.00 C ATOM 428 CD2 PHE A 54 2.685 7.599 -5.681 1.00 0.00 C ATOM 429 CE1 PHE A 54 -0.060 7.410 -6.108 1.00 0.00 C ATOM 430 CE2 PHE A 54 2.179 6.600 -6.504 1.00 0.00 C ATOM 431 CZ PHE A 54 0.807 6.505 -6.719 1.00 0.00 C ATOM 0 H PHE A 54 0.022 10.657 -3.710 1.00 0.00 H new ATOM 0 HA PHE A 54 1.829 8.939 -2.158 1.00 0.00 H new ATOM 0 HB2 PHE A 54 2.363 10.554 -4.709 1.00 0.00 H new ATOM 0 HB3 PHE A 54 3.451 9.388 -3.982 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -0.228 9.111 -4.810 1.00 0.00 H new ATOM 0 HD2 PHE A 54 3.750 7.672 -5.517 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -1.124 7.335 -6.275 1.00 0.00 H new ATOM 0 HE2 PHE A 54 2.850 5.898 -6.976 1.00 0.00 H new ATOM 0 HZ PHE A 54 0.414 5.730 -7.360 1.00 0.00 H new ATOM 432 N TYR A 55 3.276 10.669 -0.980 1.00 0.00 N ATOM 433 CA TYR A 55 4.121 11.642 -0.286 1.00 0.00 C ATOM 434 C TYR A 55 5.572 11.231 -0.355 1.00 0.00 C ATOM 435 O TYR A 55 5.884 10.071 -0.717 1.00 0.00 O ATOM 436 CB TYR A 55 3.721 11.672 1.225 1.00 0.00 C ATOM 437 CG TYR A 55 2.242 11.359 1.520 1.00 0.00 C ATOM 438 CD1 TYR A 55 1.777 10.050 1.648 1.00 0.00 C ATOM 439 CD2 TYR A 55 1.340 12.431 1.655 1.00 0.00 C ATOM 440 CE1 TYR A 55 0.431 9.808 1.909 1.00 0.00 C ATOM 441 CE2 TYR A 55 -0.004 12.182 1.916 1.00 0.00 C ATOM 442 CZ TYR A 55 -0.457 10.872 2.042 1.00 0.00 C ATOM 443 OH TYR A 55 -1.779 10.633 2.294 1.00 0.00 O ATOM 0 H TYR A 55 3.380 9.720 -0.620 1.00 0.00 H new ATOM 0 HA TYR A 55 3.985 12.614 -0.759 1.00 0.00 H new ATOM 0 HB2 TYR A 55 4.341 10.955 1.763 1.00 0.00 H new ATOM 0 HB3 TYR A 55 3.954 12.658 1.626 1.00 0.00 H new ATOM 0 HD1 TYR A 55 2.463 9.222 1.544 1.00 0.00 H new ATOM 0 HD2 TYR A 55 1.691 13.447 1.556 1.00 0.00 H new ATOM 0 HE1 TYR A 55 0.075 8.793 2.008 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -0.695 13.005 2.021 1.00 0.00 H new ATOM 0 HH TYR A 55 -2.259 11.485 2.359 1.00 0.00 H new ATOM 444 N ALA A 56 6.638 12.206 -0.033 1.00 0.00 N ATOM 445 CA ALA A 56 8.043 11.822 0.109 1.00 0.00 C ATOM 446 C ALA A 56 8.336 11.181 1.445 1.00 0.00 C ATOM 447 O ALA A 56 9.278 10.370 1.570 1.00 0.00 O ATOM 448 CB ALA A 56 8.895 13.080 -0.142 1.00 0.00 C ATOM 0 H ALA A 56 6.465 13.201 0.110 1.00 0.00 H new ATOM 0 HA ALA A 56 8.293 11.054 -0.623 1.00 0.00 H new ATOM 0 HB1 ALA A 56 9.951 12.830 -0.044 1.00 0.00 H new ATOM 0 HB2 ALA A 56 8.703 13.455 -1.147 1.00 0.00 H new ATOM 0 HB3 ALA A 56 8.635 13.847 0.587 1.00 0.00 H new ATOM 449 N ASN A 57 7.506 11.571 2.605 1.00 0.00 N ATOM 450 CA ASN A 57 7.709 10.986 3.930 1.00 0.00 C ATOM 451 C ASN A 57 6.406 10.836 4.679 1.00 0.00 C ATOM 452 O ASN A 57 5.466 11.627 4.519 1.00 0.00 O ATOM 453 CB ASN A 57 8.710 11.862 4.738 1.00 0.00 C ATOM 454 CG ASN A 57 8.907 11.509 6.217 1.00 0.00 C ATOM 455 OD1 ASN A 57 8.655 12.297 7.117 1.00 0.00 O ATOM 456 ND2 ASN A 57 9.375 10.330 6.523 1.00 0.00 N ATOM 0 H ASN A 57 6.754 12.258 2.560 1.00 0.00 H new ATOM 0 HA ASN A 57 8.124 9.986 3.804 1.00 0.00 H new ATOM 0 HB2 ASN A 57 9.681 11.809 4.245 1.00 0.00 H new ATOM 0 HB3 ASN A 57 8.378 12.898 4.678 1.00 0.00 H new ATOM 0 HD21 ASN A 57 9.525 10.079 7.500 1.00 0.00 H new ATOM 0 HD22 ASN A 57 9.591 9.660 5.785 1.00 0.00 H new ATOM 457 N ALA A 58 6.302 9.678 5.595 1.00 0.00 N ATOM 458 CA ALA A 58 5.106 9.412 6.389 1.00 0.00 C ATOM 459 C ALA A 58 4.636 10.643 7.127 1.00 0.00 C ATOM 460 O ALA A 58 3.429 10.857 7.316 1.00 0.00 O ATOM 461 CB ALA A 58 5.420 8.239 7.337 1.00 0.00 C ATOM 0 H ALA A 58 7.050 8.998 5.730 1.00 0.00 H new ATOM 0 HA ALA A 58 4.277 9.137 5.737 1.00 0.00 H new ATOM 0 HB1 ALA A 58 4.543 8.017 7.944 1.00 0.00 H new ATOM 0 HB2 ALA A 58 5.688 7.360 6.751 1.00 0.00 H new ATOM 0 HB3 ALA A 58 6.252 8.509 7.987 1.00 0.00 H new ATOM 462 N SER A 59 5.679 11.555 7.644 1.00 0.00 N ATOM 463 CA SER A 59 5.374 12.684 8.518 1.00 0.00 C ATOM 464 C SER A 59 4.142 13.427 8.058 1.00 0.00 C ATOM 465 O SER A 59 3.255 13.782 8.847 1.00 0.00 O ATOM 466 CB SER A 59 6.594 13.635 8.634 1.00 0.00 C ATOM 467 OG SER A 59 7.463 13.299 9.721 1.00 0.00 O ATOM 0 H SER A 59 6.671 11.456 7.426 1.00 0.00 H new ATOM 0 HA SER A 59 5.159 12.287 9.510 1.00 0.00 H new ATOM 0 HB2 SER A 59 7.159 13.608 7.702 1.00 0.00 H new ATOM 0 HB3 SER A 59 6.240 14.658 8.762 1.00 0.00 H new ATOM 0 HG SER A 59 8.246 12.820 9.378 1.00 0.00 H new ATOM 468 N GLU A 60 4.074 13.745 6.614 1.00 0.00 N ATOM 469 CA GLU A 60 2.930 14.425 6.020 1.00 0.00 C ATOM 470 C GLU A 60 1.683 13.575 5.955 1.00 0.00 C ATOM 471 O GLU A 60 0.561 14.089 6.162 1.00 0.00 O ATOM 472 CB GLU A 60 3.336 14.924 4.602 1.00 0.00 C ATOM 473 CG GLU A 60 4.113 13.917 3.692 1.00 0.00 C ATOM 474 CD GLU A 60 5.228 14.457 2.795 1.00 0.00 C ATOM 475 OE1 GLU A 60 4.795 14.874 1.572 1.00 0.00 O ATOM 476 OE2 GLU A 60 6.399 14.509 3.145 1.00 0.00 O ATOM 0 H GLU A 60 4.812 13.513 5.949 1.00 0.00 H new ATOM 0 HA GLU A 60 2.670 15.263 6.666 1.00 0.00 H new ATOM 0 HB2 GLU A 60 2.430 15.226 4.077 1.00 0.00 H new ATOM 0 HB3 GLU A 60 3.949 15.817 4.720 1.00 0.00 H new ATOM 0 HG2 GLU A 60 4.547 13.153 4.337 1.00 0.00 H new ATOM 0 HG3 GLU A 60 3.385 13.418 3.052 1.00 0.00 H new ATOM 477 N ALA A 61 1.806 12.146 5.596 1.00 0.00 N ATOM 478 CA ALA A 61 0.654 11.251 5.570 1.00 0.00 C ATOM 479 C ALA A 61 -0.037 11.109 6.904 1.00 0.00 C ATOM 480 O ALA A 61 -1.270 10.886 6.950 1.00 0.00 O ATOM 481 CB ALA A 61 1.110 9.902 4.990 1.00 0.00 C ATOM 0 H ALA A 61 2.688 11.699 5.347 1.00 0.00 H new ATOM 0 HA ALA A 61 -0.113 11.688 4.930 1.00 0.00 H new ATOM 0 HB1 ALA A 61 0.265 9.214 4.960 1.00 0.00 H new ATOM 0 HB2 ALA A 61 1.493 10.051 3.980 1.00 0.00 H new ATOM 0 HB3 ALA A 61 1.896 9.483 5.618 1.00 0.00 H new ATOM 482 N LEU A 62 0.763 11.187 8.145 1.00 0.00 N ATOM 483 CA LEU A 62 0.132 11.235 9.465 1.00 0.00 C ATOM 484 C LEU A 62 -0.422 12.613 9.736 1.00 0.00 C ATOM 485 O LEU A 62 -1.521 12.770 10.295 1.00 0.00 O ATOM 486 CB LEU A 62 1.093 10.766 10.590 1.00 0.00 C ATOM 487 CG LEU A 62 2.603 11.116 10.517 1.00 0.00 C ATOM 488 CD1 LEU A 62 2.986 12.045 11.677 1.00 0.00 C ATOM 489 CD2 LEU A 62 3.503 9.868 10.538 1.00 0.00 C ATOM 0 H LEU A 62 1.783 11.212 8.164 1.00 0.00 H new ATOM 0 HA LEU A 62 -0.700 10.531 9.462 1.00 0.00 H new ATOM 0 HB2 LEU A 62 0.712 11.167 11.529 1.00 0.00 H new ATOM 0 HB3 LEU A 62 1.015 9.681 10.652 1.00 0.00 H new ATOM 0 HG LEU A 62 2.765 11.619 9.564 1.00 0.00 H new ATOM 0 HD11 LEU A 62 4.048 12.284 11.616 1.00 0.00 H new ATOM 0 HD12 LEU A 62 2.403 12.964 11.615 1.00 0.00 H new ATOM 0 HD13 LEU A 62 2.780 11.548 12.625 1.00 0.00 H new ATOM 0 HD21 LEU A 62 4.548 10.172 10.485 1.00 0.00 H new ATOM 0 HD22 LEU A 62 3.333 9.313 11.460 1.00 0.00 H new ATOM 0 HD23 LEU A 62 3.266 9.234 9.684 1.00 0.00 H new ATOM 490 N ALA A 63 0.420 13.764 9.348 1.00 0.00 N ATOM 491 CA ALA A 63 -0.091 15.136 9.386 1.00 0.00 C ATOM 492 C ALA A 63 -1.370 15.244 8.590 1.00 0.00 C ATOM 493 O ALA A 63 -2.236 16.090 8.850 1.00 0.00 O ATOM 494 CB ALA A 63 1.016 16.074 8.876 1.00 0.00 C ATOM 0 H ALA A 63 1.388 13.683 9.036 1.00 0.00 H new ATOM 0 HA ALA A 63 -0.346 15.430 10.404 1.00 0.00 H new ATOM 0 HB1 ALA A 63 0.658 17.103 8.895 1.00 0.00 H new ATOM 0 HB2 ALA A 63 1.894 15.983 9.516 1.00 0.00 H new ATOM 0 HB3 ALA A 63 1.282 15.801 7.855 1.00 0.00 H new ATOM 495 N ALA A 64 -1.541 14.257 7.498 1.00 0.00 N ATOM 496 CA ALA A 64 -2.792 14.119 6.759 1.00 0.00 C ATOM 497 C ALA A 64 -3.863 13.566 7.686 1.00 0.00 C ATOM 498 O ALA A 64 -5.033 13.963 7.671 1.00 0.00 O ATOM 499 CB ALA A 64 -2.527 13.209 5.550 1.00 0.00 C ATOM 0 H ALA A 64 -0.806 13.618 7.195 1.00 0.00 H new ATOM 0 HA ALA A 64 -3.155 15.079 6.392 1.00 0.00 H new ATOM 0 HB1 ALA A 64 -3.447 13.087 4.978 1.00 0.00 H new ATOM 0 HB2 ALA A 64 -1.762 13.659 4.917 1.00 0.00 H new ATOM 0 HB3 ALA A 64 -2.184 12.234 5.897 1.00 0.00 H new ATOM 500 N GLY A 65 -3.377 12.537 8.639 1.00 0.00 N ATOM 501 CA GLY A 65 -4.220 12.012 9.710 1.00 0.00 C ATOM 502 C GLY A 65 -4.678 10.607 9.349 1.00 0.00 C ATOM 503 O GLY A 65 -5.802 10.180 9.638 1.00 0.00 O ATOM 0 H GLY A 65 -2.440 12.136 8.610 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -3.667 11.996 10.649 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -5.083 12.661 9.860 1.00 0.00 H new ATOM 504 N PHE A 66 -3.691 9.807 8.589 1.00 0.00 N ATOM 505 CA PHE A 66 -4.018 8.514 8.001 1.00 0.00 C ATOM 506 C PHE A 66 -3.449 7.367 8.796 1.00 0.00 C ATOM 507 O PHE A 66 -2.838 7.569 9.867 1.00 0.00 O ATOM 508 CB PHE A 66 -3.478 8.456 6.536 1.00 0.00 C ATOM 509 CG PHE A 66 -4.252 7.530 5.587 1.00 0.00 C ATOM 510 CD1 PHE A 66 -5.562 7.156 5.925 1.00 0.00 C ATOM 511 CD2 PHE A 66 -3.678 7.041 4.414 1.00 0.00 C ATOM 512 CE1 PHE A 66 -6.282 6.303 5.098 1.00 0.00 C ATOM 513 CE2 PHE A 66 -4.401 6.185 3.586 1.00 0.00 C ATOM 514 CZ PHE A 66 -5.699 5.816 3.931 1.00 0.00 C ATOM 0 H PHE A 66 -2.729 10.104 8.429 1.00 0.00 H new ATOM 0 HA PHE A 66 -5.103 8.412 8.009 1.00 0.00 H new ATOM 0 HB2 PHE A 66 -3.489 9.464 6.122 1.00 0.00 H new ATOM 0 HB3 PHE A 66 -2.437 8.134 6.563 1.00 0.00 H new ATOM 0 HD1 PHE A 66 -6.012 7.533 6.832 1.00 0.00 H new ATOM 0 HD2 PHE A 66 -2.671 7.326 4.147 1.00 0.00 H new ATOM 0 HE1 PHE A 66 -7.291 6.019 5.359 1.00 0.00 H new ATOM 0 HE2 PHE A 66 -3.955 5.808 2.677 1.00 0.00 H new ATOM 0 HZ PHE A 66 -6.256 5.149 3.290 1.00 0.00 H new ATOM 515 N ARG A 67 -3.607 5.999 8.254 1.00 0.00 N ATOM 516 CA ARG A 67 -3.243 4.822 9.044 1.00 0.00 C ATOM 517 C ARG A 67 -1.860 4.310 8.724 1.00 0.00 C ATOM 518 O ARG A 67 -1.612 3.678 7.690 1.00 0.00 O ATOM 519 CB ARG A 67 -4.321 3.720 8.858 1.00 0.00 C ATOM 520 CG ARG A 67 -4.077 2.429 9.686 1.00 0.00 C ATOM 521 CD ARG A 67 -3.022 2.628 10.781 1.00 0.00 C ATOM 522 NE ARG A 67 -3.161 1.533 11.774 1.00 0.00 N ATOM 523 CZ ARG A 67 -3.682 1.656 12.988 1.00 0.00 C ATOM 524 NH1 ARG A 67 -4.152 2.765 13.476 1.00 0.00 N ATOM 525 NH2 ARG A 67 -3.722 0.603 13.726 1.00 0.00 N ATOM 0 H ARG A 67 -3.969 5.790 7.323 1.00 0.00 H new ATOM 0 HA ARG A 67 -3.211 5.117 10.093 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -5.293 4.132 9.130 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -4.371 3.454 7.802 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -5.014 2.110 10.142 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -3.758 1.628 9.019 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -2.022 2.622 10.348 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -3.155 3.596 11.264 1.00 0.00 H new ATOM 0 HE ARG A 67 -2.828 0.609 11.500 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -4.135 3.617 12.915 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -4.538 2.784 14.420 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -3.361 -0.283 13.371 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -4.114 0.654 14.666 1.00 0.00 H new ATOM 526 N PRO A 68 -0.815 4.586 9.740 1.00 0.00 N ATOM 527 CA PRO A 68 0.658 4.175 9.678 1.00 0.00 C ATOM 528 C PRO A 68 0.900 2.714 9.356 1.00 0.00 C ATOM 529 O PRO A 68 0.568 1.826 10.167 1.00 0.00 O ATOM 530 CB PRO A 68 1.230 4.439 11.074 1.00 0.00 C ATOM 531 CG PRO A 68 0.406 5.665 11.495 1.00 0.00 C ATOM 532 CD PRO A 68 -1.009 5.323 11.015 1.00 0.00 C ATOM 0 HA PRO A 68 1.125 4.744 8.874 1.00 0.00 H new ATOM 0 HB2 PRO A 68 1.086 3.593 11.746 1.00 0.00 H new ATOM 0 HB3 PRO A 68 2.299 4.648 11.050 1.00 0.00 H new ATOM 0 HG2 PRO A 68 0.438 5.820 12.573 1.00 0.00 H new ATOM 0 HG3 PRO A 68 0.778 6.578 11.031 1.00 0.00 H new ATOM 0 HD2 PRO A 68 -1.537 4.712 11.747 1.00 0.00 H new ATOM 0 HD3 PRO A 68 -1.603 6.224 10.863 1.00 0.00 H new ATOM 533 N CYS A 69 1.568 2.369 8.084 1.00 0.00 N ATOM 534 CA CYS A 69 2.014 1.013 7.741 1.00 0.00 C ATOM 535 C CYS A 69 3.484 1.047 7.372 1.00 0.00 C ATOM 536 O CYS A 69 3.920 1.397 6.268 1.00 0.00 O ATOM 537 CB CYS A 69 1.065 0.473 6.659 1.00 0.00 C ATOM 538 SG CYS A 69 1.184 -1.304 6.386 1.00 0.00 S ATOM 0 H CYS A 69 1.764 3.057 7.357 1.00 0.00 H new ATOM 0 HA CYS A 69 1.957 0.316 8.577 1.00 0.00 H new ATOM 0 HB2 CYS A 69 0.040 0.718 6.937 1.00 0.00 H new ATOM 0 HB3 CYS A 69 1.273 0.987 5.721 1.00 0.00 H new ATOM 0 HG CYS A 69 1.881 -1.532 5.313 1.00 0.00 H new ATOM 539 N LYS A 70 4.409 0.663 8.483 1.00 0.00 N ATOM 540 CA LYS A 70 5.857 0.795 8.402 1.00 0.00 C ATOM 541 C LYS A 70 6.452 -0.305 7.554 1.00 0.00 C ATOM 542 O LYS A 70 6.585 -0.165 6.324 1.00 0.00 O ATOM 543 CB LYS A 70 6.467 0.783 9.831 1.00 0.00 C ATOM 544 CG LYS A 70 8.016 0.786 9.838 1.00 0.00 C ATOM 545 CD LYS A 70 8.655 1.089 11.196 1.00 0.00 C ATOM 546 CE LYS A 70 10.139 1.425 10.993 1.00 0.00 C ATOM 547 NZ LYS A 70 10.836 1.365 12.290 1.00 0.00 N ATOM 0 H LYS A 70 4.083 0.283 9.372 1.00 0.00 H new ATOM 0 HA LYS A 70 6.096 1.746 7.926 1.00 0.00 H new ATOM 0 HB2 LYS A 70 6.107 1.654 10.379 1.00 0.00 H new ATOM 0 HB3 LYS A 70 6.110 -0.099 10.363 1.00 0.00 H new ATOM 0 HG2 LYS A 70 8.368 -0.187 9.497 1.00 0.00 H new ATOM 0 HG3 LYS A 70 8.366 1.523 9.116 1.00 0.00 H new ATOM 0 HD2 LYS A 70 8.143 1.924 11.674 1.00 0.00 H new ATOM 0 HD3 LYS A 70 8.552 0.230 11.859 1.00 0.00 H new ATOM 0 HE2 LYS A 70 10.590 0.722 10.292 1.00 0.00 H new ATOM 0 HE3 LYS A 70 10.242 2.419 10.558 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 11.842 1.592 12.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 10.411 2.052 12.945 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 10.748 0.408 12.687 1.00 0.00 H new ATOM 548 N ARG A 71 6.901 -1.528 8.251 1.00 0.00 N ATOM 549 CA ARG A 71 7.308 -2.720 7.489 1.00 0.00 C ATOM 550 C ARG A 71 6.139 -3.128 6.612 1.00 0.00 C ATOM 551 O ARG A 71 6.190 -3.030 5.382 1.00 0.00 O ATOM 552 CB ARG A 71 7.714 -3.841 8.474 1.00 0.00 C ATOM 553 CG ARG A 71 9.221 -4.217 8.476 1.00 0.00 C ATOM 554 CD ARG A 71 9.924 -3.837 9.786 1.00 0.00 C ATOM 555 NE ARG A 71 9.098 -4.311 10.925 1.00 0.00 N ATOM 556 CZ ARG A 71 9.563 -4.670 12.115 1.00 0.00 C ATOM 557 NH1 ARG A 71 10.820 -4.659 12.446 1.00 0.00 N ATOM 558 NH2 ARG A 71 8.706 -5.053 12.995 1.00 0.00 N ATOM 0 H ARG A 71 6.958 -1.627 9.265 1.00 0.00 H new ATOM 0 HA ARG A 71 8.171 -2.518 6.855 1.00 0.00 H new ATOM 0 HB2 ARG A 71 7.433 -3.535 9.482 1.00 0.00 H new ATOM 0 HB3 ARG A 71 7.135 -4.734 8.239 1.00 0.00 H new ATOM 0 HG2 ARG A 71 9.324 -5.290 8.311 1.00 0.00 H new ATOM 0 HG3 ARG A 71 9.717 -3.717 7.644 1.00 0.00 H new ATOM 0 HD2 ARG A 71 10.916 -4.286 9.826 1.00 0.00 H new ATOM 0 HD3 ARG A 71 10.060 -2.757 9.842 1.00 0.00 H new ATOM 0 HE ARG A 71 8.090 -4.365 10.781 1.00 0.00 H new ATOM 0 HH11 ARG A 71 11.523 -4.360 11.770 1.00 0.00 H new ATOM 0 HH12 ARG A 71 11.104 -4.949 13.382 1.00 0.00 H new ATOM 0 HH21 ARG A 71 7.712 -5.072 12.765 1.00 0.00 H new ATOM 0 HH22 ARG A 71 9.020 -5.338 13.923 1.00 0.00 H new ATOM 559 N CYS A 72 4.970 -3.685 7.327 1.00 0.00 N ATOM 560 CA CYS A 72 3.671 -3.923 6.717 1.00 0.00 C ATOM 561 C CYS A 72 2.718 -4.531 7.751 1.00 0.00 C ATOM 562 O CYS A 72 2.308 -5.696 7.720 1.00 0.00 O ATOM 563 CB CYS A 72 3.814 -4.698 5.398 1.00 0.00 C ATOM 564 SG CYS A 72 3.654 -3.538 3.989 1.00 0.00 S ATOM 0 H CYS A 72 5.002 -3.943 8.313 1.00 0.00 H new ATOM 0 HA CYS A 72 3.207 -2.983 6.417 1.00 0.00 H new ATOM 0 HB2 CYS A 72 4.781 -5.200 5.362 1.00 0.00 H new ATOM 0 HB3 CYS A 72 3.050 -5.473 5.334 1.00 0.00 H new ATOM 0 HG CYS A 72 3.480 -2.331 4.438 1.00 0.00 H new