USER MOD reduce.3.24.130724 H: found=0, std=0, add=484, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 484 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 11 ASN : amide:sc= -2.87! C(o=-2.9!,f=-8.2!) USER MOD Set 1.2: A 58 SER OG : rot 180:sc= 0 USER MOD Single : A 1 LYS N :NH3+ -173:sc= 0.797 (180deg=0.767) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= -0.494 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -4.88! C(o=-4.9!,f=-6.5!) USER MOD Single : A 20 ASN : amide:sc= -2.39! C(o=-2.4!,f=-11!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -3.29! C(o=-3.3!,f=-15!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot -89:sc= 1.77 USER MOD Single : A 41 THR OG1 : rot -76:sc= 0.996 USER MOD Single : A 43 SER OG : rot 160:sc= -1.16! USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 GLN : amide:sc= -0.147 K(o=-0.15,f=0.8) USER MOD Single : A 52 ASN : amide:sc= 0 X(o=0,f=-0.011) USER MOD Single : A 56 LYS NZ :NH3+ -135:sc= -0.11 (180deg=-0.326) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -2.918 13.777 -2.400 1.00 0.00 N ATOM 2 CA LYS A 1 -3.458 13.410 -3.741 1.00 0.00 C ATOM 3 C LYS A 1 -2.427 12.591 -4.521 1.00 0.00 C ATOM 4 O LYS A 1 -2.008 12.966 -5.598 1.00 0.00 O ATOM 5 CB LYS A 1 -3.721 14.743 -4.440 1.00 0.00 C ATOM 6 CG LYS A 1 -4.956 14.615 -5.334 1.00 0.00 C ATOM 7 CD LYS A 1 -4.528 14.662 -6.802 1.00 0.00 C ATOM 8 CE LYS A 1 -4.095 16.084 -7.164 1.00 0.00 C ATOM 9 NZ LYS A 1 -5.276 16.684 -7.844 1.00 0.00 N ATOM 0 H1 LYS A 1 -3.666 14.228 -1.836 1.00 0.00 H new ATOM 0 H2 LYS A 1 -2.587 12.920 -1.913 1.00 0.00 H new ATOM 0 H3 LYS A 1 -2.124 14.439 -2.515 1.00 0.00 H new ATOM 0 HA LYS A 1 -4.359 12.801 -3.670 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -3.874 15.529 -3.701 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -2.855 15.030 -5.037 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -5.475 13.679 -5.125 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -5.657 15.422 -5.122 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -3.707 13.966 -6.975 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -5.352 14.348 -7.442 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -3.821 16.652 -6.275 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -3.224 16.077 -7.819 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -5.056 17.662 -8.123 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -5.510 16.127 -8.690 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -6.088 16.684 -7.194 1.00 0.00 H new ATOM 25 N ILE A 2 -2.015 11.474 -3.987 1.00 0.00 N ATOM 26 CA ILE A 2 -1.012 10.633 -4.700 1.00 0.00 C ATOM 27 C ILE A 2 -1.590 9.246 -4.989 1.00 0.00 C ATOM 28 O ILE A 2 -2.586 8.846 -4.420 1.00 0.00 O ATOM 29 CB ILE A 2 0.172 10.531 -3.740 1.00 0.00 C ATOM 30 CG1 ILE A 2 1.324 9.797 -4.431 1.00 0.00 C ATOM 31 CG2 ILE A 2 -0.248 9.755 -2.491 1.00 0.00 C ATOM 32 CD1 ILE A 2 2.628 10.077 -3.683 1.00 0.00 C ATOM 0 H ILE A 2 -2.329 11.107 -3.088 1.00 0.00 H new ATOM 0 HA ILE A 2 -0.724 11.061 -5.660 1.00 0.00 H new ATOM 0 HB ILE A 2 0.495 11.532 -3.454 1.00 0.00 H new ATOM 0 HG12 ILE A 2 1.127 8.725 -4.451 1.00 0.00 H new ATOM 0 HG13 ILE A 2 1.409 10.125 -5.467 1.00 0.00 H new ATOM 0 HG21 ILE A 2 0.597 9.682 -1.806 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -1.070 10.275 -1.999 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -0.571 8.754 -2.776 1.00 0.00 H new ATOM 0 HD11 ILE A 2 3.449 9.555 -4.174 1.00 0.00 H new ATOM 0 HD12 ILE A 2 2.826 11.149 -3.686 1.00 0.00 H new ATOM 0 HD13 ILE A 2 2.540 9.727 -2.654 1.00 0.00 H new ATOM 44 N ASP A 3 -0.969 8.509 -5.868 1.00 0.00 N ATOM 45 CA ASP A 3 -1.477 7.146 -6.196 1.00 0.00 C ATOM 46 C ASP A 3 -0.299 6.203 -6.449 1.00 0.00 C ATOM 47 O ASP A 3 0.567 6.481 -7.255 1.00 0.00 O ATOM 48 CB ASP A 3 -2.302 7.328 -7.470 1.00 0.00 C ATOM 49 CG ASP A 3 -1.398 7.837 -8.593 1.00 0.00 C ATOM 50 OD1 ASP A 3 -0.957 8.972 -8.505 1.00 0.00 O ATOM 51 OD2 ASP A 3 -1.158 7.084 -9.523 1.00 0.00 O ATOM 0 H ASP A 3 -0.130 8.792 -6.375 1.00 0.00 H new ATOM 0 HA ASP A 3 -2.069 6.714 -5.389 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -2.760 6.382 -7.758 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -3.113 8.034 -7.293 1.00 0.00 H new ATOM 56 N GLY A 4 -0.252 5.090 -5.766 1.00 0.00 N ATOM 57 CA GLY A 4 0.881 4.143 -5.979 1.00 0.00 C ATOM 58 C GLY A 4 0.586 2.809 -5.290 1.00 0.00 C ATOM 59 O GLY A 4 -0.554 2.453 -5.063 1.00 0.00 O ATOM 0 H GLY A 4 -0.943 4.797 -5.075 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.037 3.984 -7.046 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.802 4.570 -5.583 1.00 0.00 H new ATOM 63 N TYR A 5 1.609 2.064 -4.960 1.00 0.00 N ATOM 64 CA TYR A 5 1.392 0.748 -4.292 1.00 0.00 C ATOM 65 C TYR A 5 1.887 0.788 -2.843 1.00 0.00 C ATOM 66 O TYR A 5 3.077 0.780 -2.594 1.00 0.00 O ATOM 67 CB TYR A 5 2.227 -0.249 -5.096 1.00 0.00 C ATOM 68 CG TYR A 5 1.812 -0.222 -6.547 1.00 0.00 C ATOM 69 CD1 TYR A 5 0.790 -1.065 -6.997 1.00 0.00 C ATOM 70 CD2 TYR A 5 2.457 0.638 -7.444 1.00 0.00 C ATOM 71 CE1 TYR A 5 0.412 -1.049 -8.344 1.00 0.00 C ATOM 72 CE2 TYR A 5 2.080 0.653 -8.792 1.00 0.00 C ATOM 73 CZ TYR A 5 1.057 -0.191 -9.243 1.00 0.00 C ATOM 74 OH TYR A 5 0.685 -0.177 -10.571 1.00 0.00 O ATOM 0 H TYR A 5 2.585 2.311 -5.125 1.00 0.00 H new ATOM 0 HA TYR A 5 0.336 0.481 -4.263 1.00 0.00 H new ATOM 0 HB2 TYR A 5 3.285 -0.003 -5.008 1.00 0.00 H new ATOM 0 HB3 TYR A 5 2.098 -1.253 -4.691 1.00 0.00 H new ATOM 0 HD1 TYR A 5 0.293 -1.728 -6.305 1.00 0.00 H new ATOM 0 HD2 TYR A 5 3.245 1.289 -7.096 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -0.378 -1.699 -8.691 1.00 0.00 H new ATOM 0 HE2 TYR A 5 2.578 1.315 -9.485 1.00 0.00 H new ATOM 0 HH TYR A 5 1.231 0.476 -11.057 1.00 0.00 H new ATOM 84 N PRO A 6 0.952 0.818 -1.933 1.00 0.00 N ATOM 85 CA PRO A 6 1.295 0.841 -0.494 1.00 0.00 C ATOM 86 C PRO A 6 1.667 -0.571 -0.023 1.00 0.00 C ATOM 87 O PRO A 6 0.841 -1.462 0.002 1.00 0.00 O ATOM 88 CB PRO A 6 0.008 1.314 0.172 1.00 0.00 C ATOM 89 CG PRO A 6 -1.092 0.935 -0.773 1.00 0.00 C ATOM 90 CD PRO A 6 -0.497 0.839 -2.157 1.00 0.00 C ATOM 0 HA PRO A 6 2.147 1.480 -0.260 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -0.128 0.840 1.144 1.00 0.00 H new ATOM 0 HB3 PRO A 6 0.026 2.390 0.342 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -1.536 -0.017 -0.481 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -1.889 1.679 -0.750 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -0.832 -0.062 -2.672 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -0.791 1.687 -2.775 1.00 0.00 H new ATOM 98 N VAL A 7 2.903 -0.788 0.343 1.00 0.00 N ATOM 99 CA VAL A 7 3.317 -2.151 0.800 1.00 0.00 C ATOM 100 C VAL A 7 3.227 -2.271 2.323 1.00 0.00 C ATOM 101 O VAL A 7 2.676 -1.421 2.996 1.00 0.00 O ATOM 102 CB VAL A 7 4.767 -2.311 0.341 1.00 0.00 C ATOM 103 CG1 VAL A 7 4.806 -2.441 -1.182 1.00 0.00 C ATOM 104 CG2 VAL A 7 5.580 -1.087 0.770 1.00 0.00 C ATOM 0 H VAL A 7 3.642 -0.085 0.346 1.00 0.00 H new ATOM 0 HA VAL A 7 2.668 -2.923 0.387 1.00 0.00 H new ATOM 0 HB VAL A 7 5.194 -3.205 0.795 1.00 0.00 H new ATOM 0 HG11 VAL A 7 5.839 -2.555 -1.511 1.00 0.00 H new ATOM 0 HG12 VAL A 7 4.229 -3.314 -1.488 1.00 0.00 H new ATOM 0 HG13 VAL A 7 4.378 -1.547 -1.635 1.00 0.00 H new ATOM 0 HG21 VAL A 7 6.613 -1.203 0.442 1.00 0.00 H new ATOM 0 HG22 VAL A 7 5.154 -0.191 0.318 1.00 0.00 H new ATOM 0 HG23 VAL A 7 5.552 -0.994 1.856 1.00 0.00 H new ATOM 114 N ASP A 8 3.765 -3.330 2.869 1.00 0.00 N ATOM 115 CA ASP A 8 3.715 -3.524 4.346 1.00 0.00 C ATOM 116 C ASP A 8 4.407 -2.364 5.063 1.00 0.00 C ATOM 117 O ASP A 8 4.454 -1.255 4.569 1.00 0.00 O ATOM 118 CB ASP A 8 4.467 -4.832 4.596 1.00 0.00 C ATOM 119 CG ASP A 8 3.902 -5.516 5.842 1.00 0.00 C ATOM 120 OD1 ASP A 8 3.230 -4.847 6.608 1.00 0.00 O ATOM 121 OD2 ASP A 8 4.149 -6.699 6.008 1.00 0.00 O ATOM 0 H ASP A 8 4.238 -4.071 2.352 1.00 0.00 H new ATOM 0 HA ASP A 8 2.692 -3.559 4.721 1.00 0.00 H new ATOM 0 HB2 ASP A 8 4.371 -5.490 3.732 1.00 0.00 H new ATOM 0 HB3 ASP A 8 5.530 -4.633 4.728 1.00 0.00 H new ATOM 126 N TYR A 9 4.937 -2.611 6.231 1.00 0.00 N ATOM 127 CA TYR A 9 5.619 -1.522 6.986 1.00 0.00 C ATOM 128 C TYR A 9 7.136 -1.603 6.795 1.00 0.00 C ATOM 129 O TYR A 9 7.862 -0.694 7.147 1.00 0.00 O ATOM 130 CB TYR A 9 5.253 -1.769 8.450 1.00 0.00 C ATOM 131 CG TYR A 9 3.751 -1.761 8.597 1.00 0.00 C ATOM 132 CD1 TYR A 9 2.987 -0.818 7.901 1.00 0.00 C ATOM 133 CD2 TYR A 9 3.123 -2.697 9.428 1.00 0.00 C ATOM 134 CE1 TYR A 9 1.594 -0.809 8.036 1.00 0.00 C ATOM 135 CE2 TYR A 9 1.729 -2.687 9.562 1.00 0.00 C ATOM 136 CZ TYR A 9 0.964 -1.743 8.867 1.00 0.00 C ATOM 137 OH TYR A 9 -0.409 -1.735 8.999 1.00 0.00 O ATOM 0 H TYR A 9 4.927 -3.520 6.694 1.00 0.00 H new ATOM 0 HA TYR A 9 5.312 -0.533 6.645 1.00 0.00 H new ATOM 0 HB2 TYR A 9 5.657 -2.725 8.781 1.00 0.00 H new ATOM 0 HB3 TYR A 9 5.696 -0.999 9.082 1.00 0.00 H new ATOM 0 HD1 TYR A 9 3.472 -0.097 7.260 1.00 0.00 H new ATOM 0 HD2 TYR A 9 3.713 -3.425 9.965 1.00 0.00 H new ATOM 0 HE1 TYR A 9 1.005 -0.081 7.499 1.00 0.00 H new ATOM 0 HE2 TYR A 9 1.244 -3.409 10.202 1.00 0.00 H new ATOM 0 HH TYR A 9 -0.683 -2.449 9.612 1.00 0.00 H new ATOM 147 N TRP A 10 7.625 -2.679 6.244 1.00 0.00 N ATOM 148 CA TRP A 10 9.098 -2.800 6.042 1.00 0.00 C ATOM 149 C TRP A 10 9.389 -3.218 4.600 1.00 0.00 C ATOM 150 O TRP A 10 10.520 -3.461 4.231 1.00 0.00 O ATOM 151 CB TRP A 10 9.573 -3.891 7.016 1.00 0.00 C ATOM 152 CG TRP A 10 8.683 -3.944 8.219 1.00 0.00 C ATOM 153 CD1 TRP A 10 8.767 -3.126 9.293 1.00 0.00 C ATOM 154 CD2 TRP A 10 7.575 -4.847 8.478 1.00 0.00 C ATOM 155 NE1 TRP A 10 7.777 -3.473 10.196 1.00 0.00 N ATOM 156 CE2 TRP A 10 7.016 -4.530 9.736 1.00 0.00 C ATOM 157 CE3 TRP A 10 7.009 -5.902 7.744 1.00 0.00 C ATOM 158 CZ2 TRP A 10 5.929 -5.237 10.251 1.00 0.00 C ATOM 159 CZ3 TRP A 10 5.915 -6.618 8.257 1.00 0.00 C ATOM 160 CH2 TRP A 10 5.376 -6.286 9.509 1.00 0.00 C ATOM 0 H TRP A 10 7.073 -3.476 5.926 1.00 0.00 H new ATOM 0 HA TRP A 10 9.610 -1.855 6.224 1.00 0.00 H new ATOM 0 HB2 TRP A 10 9.574 -4.859 6.515 1.00 0.00 H new ATOM 0 HB3 TRP A 10 10.599 -3.690 7.324 1.00 0.00 H new ATOM 0 HD1 TRP A 10 9.488 -2.333 9.424 1.00 0.00 H new ATOM 0 HE1 TRP A 10 7.628 -3.006 11.090 1.00 0.00 H new ATOM 0 HE3 TRP A 10 7.417 -6.164 6.779 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 5.518 -4.976 11.215 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 5.487 -7.428 7.685 1.00 0.00 H new ATOM 0 HH2 TRP A 10 4.535 -6.840 9.900 1.00 0.00 H new ATOM 171 N ASN A 11 8.373 -3.314 3.782 1.00 0.00 N ATOM 172 CA ASN A 11 8.597 -3.728 2.371 1.00 0.00 C ATOM 173 C ASN A 11 9.296 -5.088 2.342 1.00 0.00 C ATOM 174 O ASN A 11 9.844 -5.497 1.337 1.00 0.00 O ATOM 175 CB ASN A 11 9.506 -2.647 1.788 1.00 0.00 C ATOM 176 CG ASN A 11 8.879 -1.271 2.020 1.00 0.00 C ATOM 177 OD1 ASN A 11 8.405 -0.981 3.100 1.00 0.00 O ATOM 178 ND2 ASN A 11 8.855 -0.404 1.044 1.00 0.00 N ATOM 0 H ASN A 11 7.402 -3.124 4.032 1.00 0.00 H new ATOM 0 HA ASN A 11 7.670 -3.827 1.807 1.00 0.00 H new ATOM 0 HB2 ASN A 11 10.490 -2.693 2.256 1.00 0.00 H new ATOM 0 HB3 ASN A 11 9.652 -2.816 0.721 1.00 0.00 H new ATOM 0 HD21 ASN A 11 8.439 0.516 1.189 1.00 0.00 H new ATOM 0 HD22 ASN A 11 9.253 -0.646 0.137 1.00 0.00 H new ATOM 185 N CYS A 12 9.285 -5.789 3.443 1.00 0.00 N ATOM 186 CA CYS A 12 9.953 -7.118 3.494 1.00 0.00 C ATOM 187 C CYS A 12 9.175 -8.139 2.670 1.00 0.00 C ATOM 188 O CYS A 12 9.662 -8.662 1.688 1.00 0.00 O ATOM 189 CB CYS A 12 9.944 -7.506 4.971 1.00 0.00 C ATOM 190 SG CYS A 12 11.229 -8.743 5.277 1.00 0.00 S ATOM 0 H CYS A 12 8.840 -5.496 4.313 1.00 0.00 H new ATOM 0 HA CYS A 12 10.962 -7.086 3.083 1.00 0.00 H new ATOM 0 HB2 CYS A 12 10.117 -6.626 5.590 1.00 0.00 H new ATOM 0 HB3 CYS A 12 8.968 -7.904 5.248 1.00 0.00 H new ATOM 195 N LYS A 13 7.972 -8.433 3.064 1.00 0.00 N ATOM 196 CA LYS A 13 7.171 -9.431 2.302 1.00 0.00 C ATOM 197 C LYS A 13 5.683 -9.293 2.637 1.00 0.00 C ATOM 198 O LYS A 13 5.149 -10.015 3.456 1.00 0.00 O ATOM 199 CB LYS A 13 7.709 -10.787 2.757 1.00 0.00 C ATOM 200 CG LYS A 13 6.757 -11.891 2.306 1.00 0.00 C ATOM 201 CD LYS A 13 6.031 -12.458 3.524 1.00 0.00 C ATOM 202 CE LYS A 13 6.262 -13.970 3.595 1.00 0.00 C ATOM 203 NZ LYS A 13 5.432 -14.438 4.742 1.00 0.00 N ATOM 0 H LYS A 13 7.508 -8.029 3.877 1.00 0.00 H new ATOM 0 HA LYS A 13 7.257 -9.298 1.224 1.00 0.00 H new ATOM 0 HB2 LYS A 13 8.701 -10.955 2.339 1.00 0.00 H new ATOM 0 HB3 LYS A 13 7.813 -10.803 3.842 1.00 0.00 H new ATOM 0 HG2 LYS A 13 6.037 -11.496 1.590 1.00 0.00 H new ATOM 0 HG3 LYS A 13 7.311 -12.680 1.798 1.00 0.00 H new ATOM 0 HD2 LYS A 13 6.395 -11.980 4.433 1.00 0.00 H new ATOM 0 HD3 LYS A 13 4.964 -12.245 3.457 1.00 0.00 H new ATOM 0 HE2 LYS A 13 5.963 -14.458 2.667 1.00 0.00 H new ATOM 0 HE3 LYS A 13 7.316 -14.201 3.751 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 5.540 -15.467 4.852 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.743 -13.962 5.613 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 4.433 -14.212 4.563 1.00 0.00 H new ATOM 217 N ARG A 14 5.011 -8.372 2.002 1.00 0.00 N ATOM 218 CA ARG A 14 3.557 -8.181 2.271 1.00 0.00 C ATOM 219 C ARG A 14 3.052 -6.938 1.533 1.00 0.00 C ATOM 220 O ARG A 14 2.199 -6.218 2.013 1.00 0.00 O ATOM 221 CB ARG A 14 3.452 -7.992 3.784 1.00 0.00 C ATOM 222 CG ARG A 14 2.790 -9.225 4.404 1.00 0.00 C ATOM 223 CD ARG A 14 3.291 -9.411 5.837 1.00 0.00 C ATOM 224 NE ARG A 14 3.028 -10.841 6.155 1.00 0.00 N ATOM 225 CZ ARG A 14 2.915 -11.222 7.397 1.00 0.00 C ATOM 226 NH1 ARG A 14 3.976 -11.560 8.077 1.00 0.00 N ATOM 227 NH2 ARG A 14 1.738 -11.263 7.962 1.00 0.00 N ATOM 0 H ARG A 14 5.408 -7.741 1.306 1.00 0.00 H new ATOM 0 HA ARG A 14 2.955 -9.023 1.929 1.00 0.00 H new ATOM 0 HB2 ARG A 14 4.443 -7.843 4.213 1.00 0.00 H new ATOM 0 HB3 ARG A 14 2.869 -7.099 4.011 1.00 0.00 H new ATOM 0 HG2 ARG A 14 1.706 -9.109 4.399 1.00 0.00 H new ATOM 0 HG3 ARG A 14 3.019 -10.110 3.810 1.00 0.00 H new ATOM 0 HD2 ARG A 14 4.353 -9.178 5.917 1.00 0.00 H new ATOM 0 HD3 ARG A 14 2.766 -8.750 6.527 1.00 0.00 H new ATOM 0 HE ARG A 14 2.936 -11.523 5.402 1.00 0.00 H new ATOM 0 HH11 ARG A 14 4.896 -11.526 7.637 1.00 0.00 H new ATOM 0 HH12 ARG A 14 3.886 -11.858 9.048 1.00 0.00 H new ATOM 0 HH21 ARG A 14 0.908 -10.997 7.432 1.00 0.00 H new ATOM 0 HH22 ARG A 14 1.649 -11.561 8.933 1.00 0.00 H new ATOM 241 N ILE A 15 3.581 -6.683 0.368 1.00 0.00 N ATOM 242 CA ILE A 15 3.149 -5.489 -0.414 1.00 0.00 C ATOM 243 C ILE A 15 1.631 -5.487 -0.603 1.00 0.00 C ATOM 244 O ILE A 15 1.010 -4.447 -0.708 1.00 0.00 O ATOM 245 CB ILE A 15 3.851 -5.633 -1.764 1.00 0.00 C ATOM 246 CG1 ILE A 15 3.408 -6.940 -2.427 1.00 0.00 C ATOM 247 CG2 ILE A 15 5.367 -5.657 -1.555 1.00 0.00 C ATOM 248 CD1 ILE A 15 3.922 -6.984 -3.867 1.00 0.00 C ATOM 0 H ILE A 15 4.298 -7.254 -0.079 1.00 0.00 H new ATOM 0 HA ILE A 15 3.403 -4.556 0.090 1.00 0.00 H new ATOM 0 HB ILE A 15 3.588 -4.790 -2.402 1.00 0.00 H new ATOM 0 HG12 ILE A 15 3.792 -7.792 -1.867 1.00 0.00 H new ATOM 0 HG13 ILE A 15 2.321 -7.015 -2.416 1.00 0.00 H new ATOM 0 HG21 ILE A 15 5.866 -5.760 -2.519 1.00 0.00 H new ATOM 0 HG22 ILE A 15 5.684 -4.728 -1.080 1.00 0.00 H new ATOM 0 HG23 ILE A 15 5.633 -6.500 -0.917 1.00 0.00 H new ATOM 0 HD11 ILE A 15 3.606 -7.915 -4.338 1.00 0.00 H new ATOM 0 HD12 ILE A 15 3.516 -6.140 -4.424 1.00 0.00 H new ATOM 0 HD13 ILE A 15 5.011 -6.929 -3.867 1.00 0.00 H new ATOM 260 N CYS A 16 1.028 -6.640 -0.659 1.00 0.00 N ATOM 261 CA CYS A 16 -0.450 -6.699 -0.853 1.00 0.00 C ATOM 262 C CYS A 16 -1.066 -7.788 0.030 1.00 0.00 C ATOM 263 O CYS A 16 -0.629 -8.921 0.035 1.00 0.00 O ATOM 264 CB CYS A 16 -0.636 -7.036 -2.334 1.00 0.00 C ATOM 265 SG CYS A 16 -2.355 -7.516 -2.637 1.00 0.00 S ATOM 0 H CYS A 16 1.492 -7.545 -0.579 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.939 -5.764 -0.579 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.375 -6.175 -2.949 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.034 -7.847 -2.620 1.00 0.00 H new ATOM 270 N TRP A 17 -2.085 -7.449 0.774 1.00 0.00 N ATOM 271 CA TRP A 17 -2.739 -8.459 1.656 1.00 0.00 C ATOM 272 C TRP A 17 -3.560 -9.440 0.813 1.00 0.00 C ATOM 273 O TRP A 17 -3.767 -9.236 -0.366 1.00 0.00 O ATOM 274 CB TRP A 17 -3.658 -7.646 2.568 1.00 0.00 C ATOM 275 CG TRP A 17 -3.184 -7.745 3.981 1.00 0.00 C ATOM 276 CD1 TRP A 17 -2.551 -8.814 4.518 1.00 0.00 C ATOM 277 CD2 TRP A 17 -3.295 -6.757 5.045 1.00 0.00 C ATOM 278 NE1 TRP A 17 -2.268 -8.543 5.846 1.00 0.00 N ATOM 279 CE2 TRP A 17 -2.706 -7.288 6.217 1.00 0.00 C ATOM 280 CE3 TRP A 17 -3.845 -5.464 5.106 1.00 0.00 C ATOM 281 CZ2 TRP A 17 -2.664 -6.560 7.407 1.00 0.00 C ATOM 282 CZ3 TRP A 17 -3.805 -4.729 6.302 1.00 0.00 C ATOM 283 CH2 TRP A 17 -3.216 -5.276 7.450 1.00 0.00 C ATOM 0 H TRP A 17 -2.493 -6.515 0.809 1.00 0.00 H new ATOM 0 HA TRP A 17 -2.016 -9.048 2.220 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -3.670 -6.603 2.251 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -4.681 -8.015 2.491 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -2.307 -9.728 3.997 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -1.794 -9.192 6.474 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -4.301 -5.033 4.227 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -2.208 -6.986 8.289 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -4.230 -3.737 6.337 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -3.188 -4.706 8.367 1.00 0.00 H new ATOM 294 N TYR A 18 -4.034 -10.499 1.412 1.00 0.00 N ATOM 295 CA TYR A 18 -4.845 -11.488 0.644 1.00 0.00 C ATOM 296 C TYR A 18 -6.324 -11.088 0.669 1.00 0.00 C ATOM 297 O TYR A 18 -7.180 -11.859 1.057 1.00 0.00 O ATOM 298 CB TYR A 18 -4.635 -12.821 1.364 1.00 0.00 C ATOM 299 CG TYR A 18 -3.648 -13.658 0.586 1.00 0.00 C ATOM 300 CD1 TYR A 18 -4.076 -14.388 -0.529 1.00 0.00 C ATOM 301 CD2 TYR A 18 -2.305 -13.701 0.976 1.00 0.00 C ATOM 302 CE1 TYR A 18 -3.162 -15.162 -1.254 1.00 0.00 C ATOM 303 CE2 TYR A 18 -1.390 -14.476 0.252 1.00 0.00 C ATOM 304 CZ TYR A 18 -1.818 -15.206 -0.863 1.00 0.00 C ATOM 305 OH TYR A 18 -0.916 -15.968 -1.577 1.00 0.00 O ATOM 0 H TYR A 18 -3.895 -10.722 2.398 1.00 0.00 H new ATOM 0 HA TYR A 18 -4.548 -11.543 -0.403 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -4.265 -12.647 2.375 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -5.583 -13.350 1.458 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -5.113 -14.354 -0.830 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -1.974 -13.137 1.835 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -3.493 -15.725 -2.114 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -0.354 -14.510 0.554 1.00 0.00 H new ATOM 0 HH TYR A 18 -0.027 -15.887 -1.173 1.00 0.00 H new ATOM 315 N ASN A 19 -6.628 -9.888 0.257 1.00 0.00 N ATOM 316 CA ASN A 19 -8.049 -9.433 0.255 1.00 0.00 C ATOM 317 C ASN A 19 -8.192 -8.162 -0.589 1.00 0.00 C ATOM 318 O ASN A 19 -7.243 -7.429 -0.785 1.00 0.00 O ATOM 319 CB ASN A 19 -8.376 -9.144 1.721 1.00 0.00 C ATOM 320 CG ASN A 19 -9.848 -9.461 1.989 1.00 0.00 C ATOM 321 OD1 ASN A 19 -10.725 -8.899 1.364 1.00 0.00 O ATOM 322 ND2 ASN A 19 -10.157 -10.345 2.897 1.00 0.00 N ATOM 0 H ASN A 19 -5.953 -9.201 -0.079 1.00 0.00 H new ATOM 0 HA ASN A 19 -8.722 -10.177 -0.171 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -7.740 -9.744 2.371 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -8.171 -8.098 1.951 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -11.136 -10.565 3.083 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -9.420 -10.817 3.421 1.00 0.00 H new ATOM 329 N ASN A 20 -9.368 -7.895 -1.089 1.00 0.00 N ATOM 330 CA ASN A 20 -9.561 -6.670 -1.919 1.00 0.00 C ATOM 331 C ASN A 20 -9.898 -5.473 -1.027 1.00 0.00 C ATOM 332 O ASN A 20 -10.068 -4.365 -1.498 1.00 0.00 O ATOM 333 CB ASN A 20 -10.733 -6.997 -2.846 1.00 0.00 C ATOM 334 CG ASN A 20 -11.986 -7.268 -2.012 1.00 0.00 C ATOM 335 OD1 ASN A 20 -12.073 -6.854 -0.873 1.00 0.00 O ATOM 336 ND2 ASN A 20 -12.969 -7.949 -2.535 1.00 0.00 N ATOM 0 H ASN A 20 -10.201 -8.469 -0.960 1.00 0.00 H new ATOM 0 HA ASN A 20 -8.663 -6.405 -2.477 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -10.911 -6.167 -3.530 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -10.495 -7.868 -3.457 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -13.810 -8.133 -1.988 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -12.897 -8.297 -3.491 1.00 0.00 H new ATOM 343 N LYS A 21 -9.997 -5.684 0.257 1.00 0.00 N ATOM 344 CA LYS A 21 -10.324 -4.555 1.173 1.00 0.00 C ATOM 345 C LYS A 21 -9.327 -4.497 2.333 1.00 0.00 C ATOM 346 O LYS A 21 -9.350 -3.586 3.137 1.00 0.00 O ATOM 347 CB LYS A 21 -11.729 -4.864 1.693 1.00 0.00 C ATOM 348 CG LYS A 21 -12.764 -4.147 0.827 1.00 0.00 C ATOM 349 CD LYS A 21 -13.607 -3.221 1.705 1.00 0.00 C ATOM 350 CE LYS A 21 -14.390 -4.056 2.721 1.00 0.00 C ATOM 351 NZ LYS A 21 -15.822 -3.801 2.405 1.00 0.00 N ATOM 0 H LYS A 21 -9.866 -6.588 0.711 1.00 0.00 H new ATOM 0 HA LYS A 21 -10.274 -3.591 0.668 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -11.906 -5.939 1.675 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -11.823 -4.543 2.730 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -12.266 -3.572 0.046 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -13.404 -4.875 0.328 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -12.965 -2.508 2.222 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -14.294 -2.642 1.087 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -14.148 -5.115 2.632 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -14.152 -3.760 3.743 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -16.423 -4.340 3.060 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -16.024 -2.786 2.505 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -16.020 -4.099 1.429 1.00 0.00 H new ATOM 365 N TYR A 22 -8.452 -5.461 2.431 1.00 0.00 N ATOM 366 CA TYR A 22 -7.462 -5.449 3.546 1.00 0.00 C ATOM 367 C TYR A 22 -6.606 -4.181 3.481 1.00 0.00 C ATOM 368 O TYR A 22 -6.723 -3.306 4.315 1.00 0.00 O ATOM 369 CB TYR A 22 -6.607 -6.700 3.336 1.00 0.00 C ATOM 370 CG TYR A 22 -7.229 -7.862 4.076 1.00 0.00 C ATOM 371 CD1 TYR A 22 -8.611 -7.888 4.304 1.00 0.00 C ATOM 372 CD2 TYR A 22 -6.425 -8.912 4.536 1.00 0.00 C ATOM 373 CE1 TYR A 22 -9.188 -8.962 4.990 1.00 0.00 C ATOM 374 CE2 TYR A 22 -7.003 -9.988 5.223 1.00 0.00 C ATOM 375 CZ TYR A 22 -8.385 -10.012 5.451 1.00 0.00 C ATOM 376 OH TYR A 22 -8.957 -11.071 6.128 1.00 0.00 O ATOM 0 H TYR A 22 -8.380 -6.252 1.791 1.00 0.00 H new ATOM 0 HA TYR A 22 -7.941 -5.451 4.525 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -6.533 -6.929 2.273 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -5.593 -6.526 3.696 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -9.232 -7.078 3.950 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -5.359 -8.893 4.361 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -10.254 -8.981 5.164 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -6.383 -10.799 5.577 1.00 0.00 H new ATOM 0 HH TYR A 22 -8.261 -11.714 6.378 1.00 0.00 H new ATOM 386 N CYS A 23 -5.753 -4.064 2.499 1.00 0.00 N ATOM 387 CA CYS A 23 -4.911 -2.837 2.404 1.00 0.00 C ATOM 388 C CYS A 23 -5.786 -1.632 2.037 1.00 0.00 C ATOM 389 O CYS A 23 -5.336 -0.502 2.033 1.00 0.00 O ATOM 390 CB CYS A 23 -3.862 -3.136 1.320 1.00 0.00 C ATOM 391 SG CYS A 23 -4.552 -2.876 -0.335 1.00 0.00 S ATOM 0 H CYS A 23 -5.604 -4.757 1.766 1.00 0.00 H new ATOM 0 HA CYS A 23 -4.425 -2.589 3.348 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -2.993 -2.493 1.462 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.516 -4.165 1.417 1.00 0.00 H new ATOM 396 N ASN A 24 -7.039 -1.867 1.747 1.00 0.00 N ATOM 397 CA ASN A 24 -7.957 -0.741 1.400 1.00 0.00 C ATOM 398 C ASN A 24 -8.342 0.015 2.673 1.00 0.00 C ATOM 399 O ASN A 24 -8.064 1.188 2.820 1.00 0.00 O ATOM 400 CB ASN A 24 -9.190 -1.408 0.789 1.00 0.00 C ATOM 401 CG ASN A 24 -10.007 -0.366 0.023 1.00 0.00 C ATOM 402 OD1 ASN A 24 -9.457 0.558 -0.543 1.00 0.00 O ATOM 403 ND2 ASN A 24 -11.307 -0.473 -0.016 1.00 0.00 N ATOM 0 H ASN A 24 -7.468 -2.793 1.735 1.00 0.00 H new ATOM 0 HA ASN A 24 -7.501 -0.025 0.716 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -8.887 -2.212 0.119 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -9.799 -1.859 1.573 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -11.861 0.219 -0.521 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -11.769 -1.248 0.459 1.00 0.00 H new ATOM 410 N ASP A 25 -8.976 -0.655 3.597 1.00 0.00 N ATOM 411 CA ASP A 25 -9.374 0.015 4.867 1.00 0.00 C ATOM 412 C ASP A 25 -8.178 0.766 5.451 1.00 0.00 C ATOM 413 O ASP A 25 -8.274 1.921 5.813 1.00 0.00 O ATOM 414 CB ASP A 25 -9.803 -1.119 5.797 1.00 0.00 C ATOM 415 CG ASP A 25 -11.187 -0.814 6.372 1.00 0.00 C ATOM 416 OD1 ASP A 25 -11.336 0.235 6.978 1.00 0.00 O ATOM 417 OD2 ASP A 25 -12.073 -1.633 6.198 1.00 0.00 O ATOM 0 H ASP A 25 -9.236 -1.639 3.526 1.00 0.00 H new ATOM 0 HA ASP A 25 -10.173 0.743 4.723 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -9.824 -2.062 5.251 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -9.080 -1.234 6.604 1.00 0.00 H new ATOM 422 N LEU A 26 -7.047 0.120 5.537 1.00 0.00 N ATOM 423 CA LEU A 26 -5.844 0.805 6.086 1.00 0.00 C ATOM 424 C LEU A 26 -5.453 1.955 5.153 1.00 0.00 C ATOM 425 O LEU A 26 -5.045 3.012 5.591 1.00 0.00 O ATOM 426 CB LEU A 26 -4.764 -0.295 6.163 1.00 0.00 C ATOM 427 CG LEU A 26 -3.568 0.030 5.258 1.00 0.00 C ATOM 428 CD1 LEU A 26 -2.700 1.099 5.924 1.00 0.00 C ATOM 429 CD2 LEU A 26 -2.739 -1.237 5.042 1.00 0.00 C ATOM 0 H LEU A 26 -6.905 -0.849 5.252 1.00 0.00 H new ATOM 0 HA LEU A 26 -6.000 1.251 7.068 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.424 -0.402 7.193 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -5.195 -1.252 5.869 1.00 0.00 H new ATOM 0 HG LEU A 26 -3.927 0.401 4.298 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.850 1.330 5.281 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -3.291 2.001 6.082 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.339 0.729 6.884 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.888 -1.010 4.399 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.380 -1.605 6.003 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.357 -2.000 4.569 1.00 0.00 H new ATOM 441 N CYS A 27 -5.591 1.762 3.869 1.00 0.00 N ATOM 442 CA CYS A 27 -5.242 2.853 2.918 1.00 0.00 C ATOM 443 C CYS A 27 -6.144 4.060 3.181 1.00 0.00 C ATOM 444 O CYS A 27 -5.710 5.193 3.137 1.00 0.00 O ATOM 445 CB CYS A 27 -5.505 2.277 1.526 1.00 0.00 C ATOM 446 SG CYS A 27 -3.960 1.623 0.840 1.00 0.00 S ATOM 0 H CYS A 27 -5.929 0.900 3.440 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.209 3.185 3.021 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -6.253 1.486 1.583 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -5.908 3.050 0.871 1.00 0.00 H new ATOM 451 N LYS A 28 -7.396 3.820 3.466 1.00 0.00 N ATOM 452 CA LYS A 28 -8.326 4.951 3.745 1.00 0.00 C ATOM 453 C LYS A 28 -7.817 5.747 4.944 1.00 0.00 C ATOM 454 O LYS A 28 -8.002 6.944 5.032 1.00 0.00 O ATOM 455 CB LYS A 28 -9.672 4.299 4.063 1.00 0.00 C ATOM 456 CG LYS A 28 -10.778 4.997 3.272 1.00 0.00 C ATOM 457 CD LYS A 28 -11.658 3.948 2.588 1.00 0.00 C ATOM 458 CE LYS A 28 -13.098 4.459 2.509 1.00 0.00 C ATOM 459 NZ LYS A 28 -13.851 3.378 1.816 1.00 0.00 N ATOM 0 H LYS A 28 -7.814 2.891 3.517 1.00 0.00 H new ATOM 0 HA LYS A 28 -8.406 5.642 2.906 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -9.643 3.239 3.810 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -9.877 4.366 5.131 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -11.381 5.615 3.938 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -10.342 5.663 2.527 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -11.280 3.738 1.587 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -11.624 3.011 3.144 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -13.505 4.649 3.502 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -13.155 5.397 1.956 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -14.849 3.655 1.724 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -13.446 3.224 0.871 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -13.785 2.500 2.369 1.00 0.00 H new ATOM 473 N GLY A 29 -7.167 5.092 5.864 1.00 0.00 N ATOM 474 CA GLY A 29 -6.633 5.815 7.048 1.00 0.00 C ATOM 475 C GLY A 29 -5.659 6.884 6.558 1.00 0.00 C ATOM 476 O GLY A 29 -5.592 7.974 7.092 1.00 0.00 O ATOM 0 H GLY A 29 -6.983 4.089 5.847 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -7.446 6.272 7.612 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -6.129 5.121 7.721 1.00 0.00 H new ATOM 480 N LEU A 30 -4.911 6.579 5.531 1.00 0.00 N ATOM 481 CA LEU A 30 -3.949 7.577 4.984 1.00 0.00 C ATOM 482 C LEU A 30 -4.651 8.457 3.945 1.00 0.00 C ATOM 483 O LEU A 30 -4.021 9.115 3.147 1.00 0.00 O ATOM 484 CB LEU A 30 -2.841 6.748 4.333 1.00 0.00 C ATOM 485 CG LEU A 30 -2.106 5.944 5.407 1.00 0.00 C ATOM 486 CD1 LEU A 30 -1.628 4.617 4.814 1.00 0.00 C ATOM 487 CD2 LEU A 30 -0.898 6.744 5.903 1.00 0.00 C ATOM 0 H LEU A 30 -4.925 5.681 5.048 1.00 0.00 H new ATOM 0 HA LEU A 30 -3.554 8.241 5.752 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -3.266 6.076 3.588 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -2.142 7.402 3.811 1.00 0.00 H new ATOM 0 HG LEU A 30 -2.781 5.747 6.240 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -1.104 4.044 5.579 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -2.486 4.047 4.458 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -0.952 4.813 3.981 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -0.373 6.173 6.669 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -0.224 6.939 5.069 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -1.237 7.690 6.325 1.00 0.00 H new ATOM 499 N LYS A 31 -5.960 8.462 3.960 1.00 0.00 N ATOM 500 CA LYS A 31 -6.753 9.284 2.992 1.00 0.00 C ATOM 501 C LYS A 31 -6.820 8.599 1.625 1.00 0.00 C ATOM 502 O LYS A 31 -7.248 9.186 0.653 1.00 0.00 O ATOM 503 CB LYS A 31 -6.029 10.631 2.886 1.00 0.00 C ATOM 504 CG LYS A 31 -7.004 11.694 2.377 1.00 0.00 C ATOM 505 CD LYS A 31 -7.366 12.644 3.520 1.00 0.00 C ATOM 506 CE LYS A 31 -7.537 14.062 2.971 1.00 0.00 C ATOM 507 NZ LYS A 31 -7.167 14.958 4.102 1.00 0.00 N ATOM 0 H LYS A 31 -6.524 7.921 4.615 1.00 0.00 H new ATOM 0 HA LYS A 31 -7.781 9.410 3.331 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -5.633 10.921 3.859 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -5.179 10.547 2.209 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -6.554 12.251 1.555 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -7.904 11.220 1.985 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -8.287 12.316 4.002 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -6.585 12.629 4.281 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -6.895 14.231 2.107 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -8.562 14.239 2.646 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -7.259 15.950 3.803 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -7.799 14.779 4.908 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -6.184 14.772 4.385 1.00 0.00 H new ATOM 521 N ALA A 32 -6.413 7.360 1.537 1.00 0.00 N ATOM 522 CA ALA A 32 -6.471 6.660 0.227 1.00 0.00 C ATOM 523 C ALA A 32 -7.770 5.854 0.126 1.00 0.00 C ATOM 524 O ALA A 32 -7.806 4.675 0.417 1.00 0.00 O ATOM 525 CB ALA A 32 -5.257 5.734 0.224 1.00 0.00 C ATOM 0 H ALA A 32 -6.046 6.808 2.312 1.00 0.00 H new ATOM 0 HA ALA A 32 -6.457 7.348 -0.619 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -5.226 5.178 -0.713 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -4.347 6.326 0.325 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -5.330 5.036 1.058 1.00 0.00 H new ATOM 531 N ASP A 33 -8.840 6.487 -0.270 1.00 0.00 N ATOM 532 CA ASP A 33 -10.144 5.769 -0.376 1.00 0.00 C ATOM 533 C ASP A 33 -10.017 4.520 -1.252 1.00 0.00 C ATOM 534 O ASP A 33 -10.028 3.406 -0.766 1.00 0.00 O ATOM 535 CB ASP A 33 -11.095 6.778 -1.021 1.00 0.00 C ATOM 536 CG ASP A 33 -11.301 7.961 -0.074 1.00 0.00 C ATOM 537 OD1 ASP A 33 -10.362 8.720 0.109 1.00 0.00 O ATOM 538 OD2 ASP A 33 -12.394 8.090 0.452 1.00 0.00 O ATOM 0 H ASP A 33 -8.868 7.474 -0.526 1.00 0.00 H new ATOM 0 HA ASP A 33 -10.497 5.426 0.597 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -10.686 7.125 -1.970 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -12.051 6.304 -1.241 1.00 0.00 H new ATOM 543 N SER A 34 -9.913 4.698 -2.538 1.00 0.00 N ATOM 544 CA SER A 34 -9.799 3.523 -3.453 1.00 0.00 C ATOM 545 C SER A 34 -8.472 2.791 -3.230 1.00 0.00 C ATOM 546 O SER A 34 -7.468 3.122 -3.824 1.00 0.00 O ATOM 547 CB SER A 34 -9.851 4.114 -4.861 1.00 0.00 C ATOM 548 OG SER A 34 -9.921 3.059 -5.811 1.00 0.00 O ATOM 0 H SER A 34 -9.902 5.608 -2.999 1.00 0.00 H new ATOM 0 HA SER A 34 -10.591 2.794 -3.282 1.00 0.00 H new ATOM 0 HB2 SER A 34 -10.718 4.768 -4.962 1.00 0.00 H new ATOM 0 HB3 SER A 34 -8.967 4.726 -5.044 1.00 0.00 H new ATOM 0 HG SER A 34 -9.956 3.435 -6.715 1.00 0.00 H new ATOM 554 N GLY A 35 -8.460 1.800 -2.379 1.00 0.00 N ATOM 555 CA GLY A 35 -7.198 1.052 -2.124 1.00 0.00 C ATOM 556 C GLY A 35 -7.454 -0.448 -2.259 1.00 0.00 C ATOM 557 O GLY A 35 -7.758 -1.122 -1.300 1.00 0.00 O ATOM 0 H GLY A 35 -9.270 1.477 -1.850 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -6.429 1.365 -2.830 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -6.825 1.279 -1.125 1.00 0.00 H new ATOM 561 N TYR A 36 -7.331 -0.977 -3.443 1.00 0.00 N ATOM 562 CA TYR A 36 -7.572 -2.439 -3.626 1.00 0.00 C ATOM 563 C TYR A 36 -6.244 -3.198 -3.667 1.00 0.00 C ATOM 564 O TYR A 36 -5.188 -2.628 -3.476 1.00 0.00 O ATOM 565 CB TYR A 36 -8.308 -2.561 -4.961 1.00 0.00 C ATOM 566 CG TYR A 36 -7.412 -2.098 -6.085 1.00 0.00 C ATOM 567 CD1 TYR A 36 -6.329 -2.889 -6.490 1.00 0.00 C ATOM 568 CD2 TYR A 36 -7.670 -0.883 -6.727 1.00 0.00 C ATOM 569 CE1 TYR A 36 -5.504 -2.460 -7.538 1.00 0.00 C ATOM 570 CE2 TYR A 36 -6.847 -0.456 -7.775 1.00 0.00 C ATOM 571 CZ TYR A 36 -5.764 -1.244 -8.180 1.00 0.00 C ATOM 572 OH TYR A 36 -4.953 -0.823 -9.215 1.00 0.00 O ATOM 0 H TYR A 36 -7.076 -0.467 -4.288 1.00 0.00 H new ATOM 0 HA TYR A 36 -8.150 -2.865 -2.806 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -8.610 -3.595 -5.127 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -9.219 -1.963 -4.940 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -6.130 -3.828 -5.995 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -8.505 -0.274 -6.414 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -4.668 -3.068 -7.850 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -7.048 0.482 -8.271 1.00 0.00 H new ATOM 0 HH TYR A 36 -4.207 -0.300 -8.854 1.00 0.00 H new ATOM 582 N CYS A 37 -6.285 -4.482 -3.904 1.00 0.00 N ATOM 583 CA CYS A 37 -5.020 -5.270 -3.947 1.00 0.00 C ATOM 584 C CYS A 37 -4.978 -6.160 -5.192 1.00 0.00 C ATOM 585 O CYS A 37 -5.917 -6.869 -5.494 1.00 0.00 O ATOM 586 CB CYS A 37 -5.042 -6.124 -2.679 1.00 0.00 C ATOM 587 SG CYS A 37 -3.439 -6.007 -1.846 1.00 0.00 S ATOM 0 H CYS A 37 -7.137 -5.018 -4.069 1.00 0.00 H new ATOM 0 HA CYS A 37 -4.141 -4.627 -3.994 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -5.836 -5.785 -2.013 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -5.258 -7.162 -2.930 1.00 0.00 H new ATOM 592 N TRP A 38 -3.888 -6.133 -5.913 1.00 0.00 N ATOM 593 CA TRP A 38 -3.778 -6.982 -7.134 1.00 0.00 C ATOM 594 C TRP A 38 -3.262 -8.373 -6.755 1.00 0.00 C ATOM 595 O TRP A 38 -2.202 -8.516 -6.179 1.00 0.00 O ATOM 596 CB TRP A 38 -2.771 -6.258 -8.031 1.00 0.00 C ATOM 597 CG TRP A 38 -3.205 -6.360 -9.461 1.00 0.00 C ATOM 598 CD1 TRP A 38 -2.495 -6.952 -10.448 1.00 0.00 C ATOM 599 CD2 TRP A 38 -4.428 -5.865 -10.078 1.00 0.00 C ATOM 600 NE1 TRP A 38 -3.204 -6.852 -11.631 1.00 0.00 N ATOM 601 CE2 TRP A 38 -4.403 -6.191 -11.454 1.00 0.00 C ATOM 602 CE3 TRP A 38 -5.546 -5.171 -9.581 1.00 0.00 C ATOM 603 CZ2 TRP A 38 -5.450 -5.842 -12.309 1.00 0.00 C ATOM 604 CZ3 TRP A 38 -6.603 -4.818 -10.438 1.00 0.00 C ATOM 605 CH2 TRP A 38 -6.554 -5.153 -11.799 1.00 0.00 C ATOM 0 H TRP A 38 -3.070 -5.560 -5.709 1.00 0.00 H new ATOM 0 HA TRP A 38 -4.737 -7.121 -7.634 1.00 0.00 H new ATOM 0 HB2 TRP A 38 -2.695 -5.211 -7.738 1.00 0.00 H new ATOM 0 HB3 TRP A 38 -1.780 -6.696 -7.909 1.00 0.00 H new ATOM 0 HD1 TRP A 38 -1.531 -7.426 -10.331 1.00 0.00 H new ATOM 0 HE1 TRP A 38 -2.881 -7.221 -12.525 1.00 0.00 H new ATOM 0 HE3 TRP A 38 -5.593 -4.908 -8.535 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 -5.407 -6.102 -13.356 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 -7.457 -4.286 -10.046 1.00 0.00 H new ATOM 0 HH2 TRP A 38 -7.369 -4.879 -12.453 1.00 0.00 H new ATOM 616 N GLY A 39 -4.004 -9.401 -7.069 1.00 0.00 N ATOM 617 CA GLY A 39 -3.558 -10.779 -6.720 1.00 0.00 C ATOM 618 C GLY A 39 -2.521 -11.260 -7.738 1.00 0.00 C ATOM 619 O GLY A 39 -1.885 -12.278 -7.555 1.00 0.00 O ATOM 0 H GLY A 39 -4.900 -9.345 -7.553 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -3.130 -10.790 -5.718 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -4.412 -11.456 -6.709 1.00 0.00 H new ATOM 623 N TRP A 40 -2.346 -10.537 -8.810 1.00 0.00 N ATOM 624 CA TRP A 40 -1.348 -10.957 -9.837 1.00 0.00 C ATOM 625 C TRP A 40 0.064 -10.563 -9.391 1.00 0.00 C ATOM 626 O TRP A 40 0.725 -11.295 -8.682 1.00 0.00 O ATOM 627 CB TRP A 40 -1.752 -10.205 -11.107 1.00 0.00 C ATOM 628 CG TRP A 40 -0.736 -10.436 -12.171 1.00 0.00 C ATOM 629 CD1 TRP A 40 -0.075 -9.461 -12.830 1.00 0.00 C ATOM 630 CD2 TRP A 40 -0.262 -11.699 -12.719 1.00 0.00 C ATOM 631 NE1 TRP A 40 0.777 -10.043 -13.746 1.00 0.00 N ATOM 632 CE2 TRP A 40 0.700 -11.422 -13.716 1.00 0.00 C ATOM 633 CE3 TRP A 40 -0.569 -13.044 -12.448 1.00 0.00 C ATOM 634 CZ2 TRP A 40 1.337 -12.444 -14.422 1.00 0.00 C ATOM 635 CZ3 TRP A 40 0.068 -14.075 -13.156 1.00 0.00 C ATOM 636 CH2 TRP A 40 1.020 -13.776 -14.142 1.00 0.00 C ATOM 0 H TRP A 40 -2.849 -9.675 -9.020 1.00 0.00 H new ATOM 0 HA TRP A 40 -1.336 -12.036 -9.993 1.00 0.00 H new ATOM 0 HB2 TRP A 40 -2.731 -10.544 -11.446 1.00 0.00 H new ATOM 0 HB3 TRP A 40 -1.838 -9.139 -10.898 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -0.194 -8.400 -12.667 1.00 0.00 H new ATOM 0 HE1 TRP A 40 1.390 -9.518 -14.370 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -1.300 -13.285 -11.690 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 2.070 -12.207 -15.179 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -0.176 -15.105 -12.940 1.00 0.00 H new ATOM 0 HH2 TRP A 40 1.507 -14.573 -14.684 1.00 0.00 H new ATOM 647 N THR A 41 0.532 -9.411 -9.792 1.00 0.00 N ATOM 648 CA THR A 41 1.900 -8.978 -9.379 1.00 0.00 C ATOM 649 C THR A 41 1.983 -7.450 -9.360 1.00 0.00 C ATOM 650 O THR A 41 2.835 -6.858 -9.992 1.00 0.00 O ATOM 651 CB THR A 41 2.850 -9.547 -10.437 1.00 0.00 C ATOM 652 OG1 THR A 41 2.756 -8.768 -11.623 1.00 0.00 O ATOM 653 CG2 THR A 41 2.477 -10.998 -10.743 1.00 0.00 C ATOM 0 H THR A 41 0.028 -8.752 -10.386 1.00 0.00 H new ATOM 0 HA THR A 41 2.153 -9.331 -8.379 1.00 0.00 H new ATOM 0 HB THR A 41 3.872 -9.514 -10.060 1.00 0.00 H new ATOM 0 HG1 THR A 41 1.929 -8.994 -12.098 1.00 0.00 H new ATOM 0 HG21 THR A 41 3.156 -11.397 -11.496 1.00 0.00 H new ATOM 0 HG22 THR A 41 2.554 -11.593 -9.833 1.00 0.00 H new ATOM 0 HG23 THR A 41 1.454 -11.039 -11.118 1.00 0.00 H new ATOM 661 N LEU A 42 1.101 -6.806 -8.647 1.00 0.00 N ATOM 662 CA LEU A 42 1.131 -5.316 -8.601 1.00 0.00 C ATOM 663 C LEU A 42 1.028 -4.814 -7.158 1.00 0.00 C ATOM 664 O LEU A 42 0.870 -3.636 -6.916 1.00 0.00 O ATOM 665 CB LEU A 42 -0.092 -4.874 -9.403 1.00 0.00 C ATOM 666 CG LEU A 42 0.341 -4.449 -10.806 1.00 0.00 C ATOM 667 CD1 LEU A 42 -0.894 -4.076 -11.628 1.00 0.00 C ATOM 668 CD2 LEU A 42 1.273 -3.239 -10.705 1.00 0.00 C ATOM 0 H LEU A 42 0.363 -7.244 -8.096 1.00 0.00 H new ATOM 0 HA LEU A 42 2.061 -4.916 -9.006 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -0.813 -5.689 -9.465 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -0.590 -4.046 -8.899 1.00 0.00 H new ATOM 0 HG LEU A 42 0.865 -5.272 -11.292 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -0.587 -3.773 -12.629 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -1.558 -4.937 -11.698 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -1.418 -3.252 -11.144 1.00 0.00 H new ATOM 0 HD21 LEU A 42 1.583 -2.934 -11.705 1.00 0.00 H new ATOM 0 HD22 LEU A 42 0.749 -2.415 -10.221 1.00 0.00 H new ATOM 0 HD23 LEU A 42 2.152 -3.505 -10.118 1.00 0.00 H new ATOM 680 N SER A 43 1.108 -5.692 -6.196 1.00 0.00 N ATOM 681 CA SER A 43 1.006 -5.242 -4.777 1.00 0.00 C ATOM 682 C SER A 43 -0.310 -4.490 -4.563 1.00 0.00 C ATOM 683 O SER A 43 -1.136 -4.408 -5.450 1.00 0.00 O ATOM 684 CB SER A 43 2.193 -4.297 -4.575 1.00 0.00 C ATOM 685 OG SER A 43 1.859 -3.328 -3.591 1.00 0.00 O ATOM 0 H SER A 43 1.239 -6.695 -6.328 1.00 0.00 H new ATOM 0 HA SER A 43 1.022 -6.076 -4.075 1.00 0.00 H new ATOM 0 HB2 SER A 43 3.072 -4.861 -4.263 1.00 0.00 H new ATOM 0 HB3 SER A 43 2.446 -3.806 -5.515 1.00 0.00 H new ATOM 0 HG SER A 43 2.680 -2.935 -3.227 1.00 0.00 H new ATOM 691 N CYS A 44 -0.510 -3.929 -3.401 1.00 0.00 N ATOM 692 CA CYS A 44 -1.773 -3.175 -3.161 1.00 0.00 C ATOM 693 C CYS A 44 -1.730 -1.861 -3.942 1.00 0.00 C ATOM 694 O CYS A 44 -0.673 -1.365 -4.277 1.00 0.00 O ATOM 695 CB CYS A 44 -1.818 -2.915 -1.653 1.00 0.00 C ATOM 696 SG CYS A 44 -3.162 -1.755 -1.281 1.00 0.00 S ATOM 0 H CYS A 44 0.139 -3.959 -2.615 1.00 0.00 H new ATOM 0 HA CYS A 44 -2.657 -3.722 -3.488 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -1.972 -3.851 -1.116 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -0.866 -2.506 -1.315 1.00 0.00 H new ATOM 701 N TYR A 45 -2.864 -1.297 -4.245 1.00 0.00 N ATOM 702 CA TYR A 45 -2.868 -0.021 -5.014 1.00 0.00 C ATOM 703 C TYR A 45 -3.906 0.943 -4.444 1.00 0.00 C ATOM 704 O TYR A 45 -5.095 0.707 -4.518 1.00 0.00 O ATOM 705 CB TYR A 45 -3.244 -0.421 -6.440 1.00 0.00 C ATOM 706 CG TYR A 45 -3.096 0.771 -7.356 1.00 0.00 C ATOM 707 CD1 TYR A 45 -1.826 1.167 -7.792 1.00 0.00 C ATOM 708 CD2 TYR A 45 -4.230 1.478 -7.775 1.00 0.00 C ATOM 709 CE1 TYR A 45 -1.690 2.269 -8.644 1.00 0.00 C ATOM 710 CE2 TYR A 45 -4.094 2.579 -8.629 1.00 0.00 C ATOM 711 CZ TYR A 45 -2.823 2.975 -9.065 1.00 0.00 C ATOM 712 OH TYR A 45 -2.689 4.060 -9.907 1.00 0.00 O ATOM 0 H TYR A 45 -3.784 -1.661 -3.996 1.00 0.00 H new ATOM 0 HA TYR A 45 -1.905 0.487 -4.968 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -2.605 -1.236 -6.781 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -4.270 -0.788 -6.467 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -0.951 0.622 -7.471 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -5.210 1.174 -7.439 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -0.709 2.575 -8.977 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -4.969 3.123 -8.952 1.00 0.00 H new ATOM 0 HH TYR A 45 -3.574 4.434 -10.102 1.00 0.00 H new ATOM 722 N CYS A 46 -3.468 2.037 -3.887 1.00 0.00 N ATOM 723 CA CYS A 46 -4.436 3.019 -3.328 1.00 0.00 C ATOM 724 C CYS A 46 -4.186 4.399 -3.943 1.00 0.00 C ATOM 725 O CYS A 46 -3.057 4.814 -4.120 1.00 0.00 O ATOM 726 CB CYS A 46 -4.175 3.049 -1.820 1.00 0.00 C ATOM 727 SG CYS A 46 -4.344 1.384 -1.130 1.00 0.00 S ATOM 0 H CYS A 46 -2.485 2.293 -3.795 1.00 0.00 H new ATOM 0 HA CYS A 46 -5.468 2.746 -3.546 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -3.174 3.433 -1.623 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -4.878 3.726 -1.334 1.00 0.00 H new ATOM 732 N GLN A 47 -5.229 5.109 -4.271 1.00 0.00 N ATOM 733 CA GLN A 47 -5.051 6.460 -4.875 1.00 0.00 C ATOM 734 C GLN A 47 -5.673 7.527 -3.969 1.00 0.00 C ATOM 735 O GLN A 47 -6.750 7.351 -3.436 1.00 0.00 O ATOM 736 CB GLN A 47 -5.790 6.395 -6.211 1.00 0.00 C ATOM 737 CG GLN A 47 -7.272 6.109 -5.962 1.00 0.00 C ATOM 738 CD GLN A 47 -8.095 7.355 -6.293 1.00 0.00 C ATOM 739 OE1 GLN A 47 -8.332 8.186 -5.438 1.00 0.00 O ATOM 740 NE2 GLN A 47 -8.546 7.522 -7.506 1.00 0.00 N ATOM 0 H GLN A 47 -6.197 4.813 -4.147 1.00 0.00 H new ATOM 0 HA GLN A 47 -4.001 6.723 -5.002 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -5.676 7.337 -6.748 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -5.359 5.616 -6.839 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -7.600 5.270 -6.576 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -7.428 5.823 -4.922 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -8.348 6.825 -8.224 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -9.097 8.349 -7.736 1.00 0.00 H new ATOM 749 N GLY A 48 -5.003 8.632 -3.792 1.00 0.00 N ATOM 750 CA GLY A 48 -5.560 9.705 -2.921 1.00 0.00 C ATOM 751 C GLY A 48 -4.859 9.674 -1.563 1.00 0.00 C ATOM 752 O GLY A 48 -5.440 9.990 -0.545 1.00 0.00 O ATOM 0 H GLY A 48 -4.096 8.838 -4.211 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -5.422 10.678 -3.391 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -6.633 9.563 -2.792 1.00 0.00 H new ATOM 756 N LEU A 49 -3.607 9.305 -1.540 1.00 0.00 N ATOM 757 CA LEU A 49 -2.869 9.264 -0.239 1.00 0.00 C ATOM 758 C LEU A 49 -1.981 10.510 -0.120 1.00 0.00 C ATOM 759 O LEU A 49 -1.997 11.362 -0.986 1.00 0.00 O ATOM 760 CB LEU A 49 -1.997 7.982 -0.233 1.00 0.00 C ATOM 761 CG LEU A 49 -2.005 7.257 -1.588 1.00 0.00 C ATOM 762 CD1 LEU A 49 -1.001 6.103 -1.550 1.00 0.00 C ATOM 763 CD2 LEU A 49 -3.401 6.696 -1.867 1.00 0.00 C ATOM 0 H LEU A 49 -3.064 9.031 -2.359 1.00 0.00 H new ATOM 0 HA LEU A 49 -3.561 9.251 0.603 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -0.972 8.245 0.028 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -2.359 7.304 0.540 1.00 0.00 H new ATOM 0 HG LEU A 49 -1.733 7.961 -2.374 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -1.004 5.586 -2.510 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -0.003 6.495 -1.352 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -1.279 5.404 -0.761 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -3.401 6.183 -2.829 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -3.674 5.993 -1.080 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -4.123 7.512 -1.891 1.00 0.00 H new ATOM 775 N PRO A 50 -1.232 10.579 0.950 1.00 0.00 N ATOM 776 CA PRO A 50 -0.335 11.731 1.177 1.00 0.00 C ATOM 777 C PRO A 50 0.998 11.509 0.461 1.00 0.00 C ATOM 778 O PRO A 50 1.347 10.399 0.116 1.00 0.00 O ATOM 779 CB PRO A 50 -0.142 11.735 2.688 1.00 0.00 C ATOM 780 CG PRO A 50 -0.388 10.322 3.134 1.00 0.00 C ATOM 781 CD PRO A 50 -1.149 9.605 2.040 1.00 0.00 C ATOM 0 HA PRO A 50 -0.734 12.672 0.799 1.00 0.00 H new ATOM 0 HB2 PRO A 50 0.864 12.059 2.953 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -0.836 12.424 3.169 1.00 0.00 H new ATOM 0 HG2 PRO A 50 0.557 9.817 3.333 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -0.958 10.311 4.063 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -0.631 8.700 1.724 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -2.140 9.303 2.379 1.00 0.00 H new ATOM 789 N ASP A 51 1.748 12.550 0.237 1.00 0.00 N ATOM 790 CA ASP A 51 3.056 12.377 -0.453 1.00 0.00 C ATOM 791 C ASP A 51 3.950 11.433 0.355 1.00 0.00 C ATOM 792 O ASP A 51 4.889 10.858 -0.158 1.00 0.00 O ATOM 793 CB ASP A 51 3.664 13.778 -0.514 1.00 0.00 C ATOM 794 CG ASP A 51 5.153 13.674 -0.840 1.00 0.00 C ATOM 795 OD1 ASP A 51 5.479 13.616 -2.015 1.00 0.00 O ATOM 796 OD2 ASP A 51 5.943 13.650 0.089 1.00 0.00 O ATOM 0 H ASP A 51 1.515 13.508 0.500 1.00 0.00 H new ATOM 0 HA ASP A 51 2.948 11.942 -1.447 1.00 0.00 H new ATOM 0 HB2 ASP A 51 3.156 14.374 -1.272 1.00 0.00 H new ATOM 0 HB3 ASP A 51 3.524 14.288 0.439 1.00 0.00 H new ATOM 801 N ASN A 52 3.657 11.265 1.615 1.00 0.00 N ATOM 802 CA ASN A 52 4.479 10.354 2.461 1.00 0.00 C ATOM 803 C ASN A 52 3.815 8.977 2.532 1.00 0.00 C ATOM 804 O ASN A 52 4.082 8.189 3.418 1.00 0.00 O ATOM 805 CB ASN A 52 4.504 11.010 3.842 1.00 0.00 C ATOM 806 CG ASN A 52 5.750 10.555 4.603 1.00 0.00 C ATOM 807 OD1 ASN A 52 5.695 9.622 5.381 1.00 0.00 O ATOM 808 ND2 ASN A 52 6.880 11.181 4.413 1.00 0.00 N ATOM 0 H ASN A 52 2.882 11.721 2.097 1.00 0.00 H new ATOM 0 HA ASN A 52 5.484 10.208 2.065 1.00 0.00 H new ATOM 0 HB2 ASN A 52 4.504 12.095 3.740 1.00 0.00 H new ATOM 0 HB3 ASN A 52 3.607 10.742 4.400 1.00 0.00 H new ATOM 0 HD21 ASN A 52 7.717 10.887 4.917 1.00 0.00 H new ATOM 0 HD22 ASN A 52 6.926 11.964 3.760 1.00 0.00 H new ATOM 815 N ALA A 53 2.944 8.686 1.604 1.00 0.00 N ATOM 816 CA ALA A 53 2.253 7.364 1.615 1.00 0.00 C ATOM 817 C ALA A 53 3.273 6.225 1.666 1.00 0.00 C ATOM 818 O ALA A 53 4.247 6.214 0.940 1.00 0.00 O ATOM 819 CB ALA A 53 1.466 7.318 0.306 1.00 0.00 C ATOM 0 H ALA A 53 2.681 9.306 0.838 1.00 0.00 H new ATOM 0 HA ALA A 53 1.608 7.247 2.486 1.00 0.00 H new ATOM 0 HB1 ALA A 53 0.928 6.373 0.238 1.00 0.00 H new ATOM 0 HB2 ALA A 53 0.755 8.143 0.280 1.00 0.00 H new ATOM 0 HB3 ALA A 53 2.154 7.405 -0.535 1.00 0.00 H new ATOM 825 N ARG A 54 3.050 5.260 2.516 1.00 0.00 N ATOM 826 CA ARG A 54 3.997 4.112 2.613 1.00 0.00 C ATOM 827 C ARG A 54 3.869 3.223 1.375 1.00 0.00 C ATOM 828 O ARG A 54 3.114 2.272 1.364 1.00 0.00 O ATOM 829 CB ARG A 54 3.553 3.345 3.857 1.00 0.00 C ATOM 830 CG ARG A 54 4.740 3.151 4.801 1.00 0.00 C ATOM 831 CD ARG A 54 4.561 1.846 5.584 1.00 0.00 C ATOM 832 NE ARG A 54 3.155 1.879 6.078 1.00 0.00 N ATOM 833 CZ ARG A 54 2.204 1.326 5.377 1.00 0.00 C ATOM 834 NH1 ARG A 54 2.377 0.140 4.861 1.00 0.00 N ATOM 835 NH2 ARG A 54 1.080 1.960 5.187 1.00 0.00 N ATOM 0 H ARG A 54 2.251 5.217 3.149 1.00 0.00 H new ATOM 0 HA ARG A 54 5.036 4.435 2.675 1.00 0.00 H new ATOM 0 HB2 ARG A 54 2.758 3.890 4.366 1.00 0.00 H new ATOM 0 HB3 ARG A 54 3.143 2.376 3.571 1.00 0.00 H new ATOM 0 HG2 ARG A 54 5.670 3.122 4.233 1.00 0.00 H new ATOM 0 HG3 ARG A 54 4.813 3.993 5.489 1.00 0.00 H new ATOM 0 HD2 ARG A 54 4.735 0.978 4.948 1.00 0.00 H new ATOM 0 HD3 ARG A 54 5.268 1.782 6.411 1.00 0.00 H new ATOM 0 HE ARG A 54 2.936 2.334 6.964 1.00 0.00 H new ATOM 0 HH11 ARG A 54 3.257 -0.356 5.006 1.00 0.00 H new ATOM 0 HH12 ARG A 54 1.633 -0.291 4.313 1.00 0.00 H new ATOM 0 HH21 ARG A 54 0.944 2.889 5.587 1.00 0.00 H new ATOM 0 HH22 ARG A 54 0.337 1.527 4.639 1.00 0.00 H new ATOM 849 N ILE A 55 4.592 3.521 0.330 1.00 0.00 N ATOM 850 CA ILE A 55 4.494 2.681 -0.898 1.00 0.00 C ATOM 851 C ILE A 55 5.871 2.157 -1.303 1.00 0.00 C ATOM 852 O ILE A 55 6.816 2.210 -0.540 1.00 0.00 O ATOM 853 CB ILE A 55 3.918 3.606 -1.977 1.00 0.00 C ATOM 854 CG1 ILE A 55 4.643 4.956 -1.952 1.00 0.00 C ATOM 855 CG2 ILE A 55 2.429 3.832 -1.709 1.00 0.00 C ATOM 856 CD1 ILE A 55 6.122 4.750 -2.273 1.00 0.00 C ATOM 0 H ILE A 55 5.242 4.305 0.273 1.00 0.00 H new ATOM 0 HA ILE A 55 3.865 1.804 -0.744 1.00 0.00 H new ATOM 0 HB ILE A 55 4.054 3.142 -2.954 1.00 0.00 H new ATOM 0 HG12 ILE A 55 4.194 5.635 -2.677 1.00 0.00 H new ATOM 0 HG13 ILE A 55 4.535 5.420 -0.972 1.00 0.00 H new ATOM 0 HG21 ILE A 55 2.017 4.489 -2.475 1.00 0.00 H new ATOM 0 HG22 ILE A 55 1.906 2.876 -1.732 1.00 0.00 H new ATOM 0 HG23 ILE A 55 2.301 4.292 -0.729 1.00 0.00 H new ATOM 0 HD11 ILE A 55 6.636 5.711 -2.255 1.00 0.00 H new ATOM 0 HD12 ILE A 55 6.566 4.087 -1.531 1.00 0.00 H new ATOM 0 HD13 ILE A 55 6.221 4.305 -3.263 1.00 0.00 H new ATOM 868 N LYS A 56 5.986 1.641 -2.494 1.00 0.00 N ATOM 869 CA LYS A 56 7.297 1.099 -2.958 1.00 0.00 C ATOM 870 C LYS A 56 8.364 2.201 -2.986 1.00 0.00 C ATOM 871 O LYS A 56 8.802 2.626 -4.037 1.00 0.00 O ATOM 872 CB LYS A 56 7.030 0.577 -4.371 1.00 0.00 C ATOM 873 CG LYS A 56 6.546 1.726 -5.259 1.00 0.00 C ATOM 874 CD LYS A 56 5.882 1.158 -6.513 1.00 0.00 C ATOM 875 CE LYS A 56 6.957 0.786 -7.537 1.00 0.00 C ATOM 876 NZ LYS A 56 7.133 -0.685 -7.390 1.00 0.00 N ATOM 0 H LYS A 56 5.226 1.570 -3.171 1.00 0.00 H new ATOM 0 HA LYS A 56 7.673 0.320 -2.294 1.00 0.00 H new ATOM 0 HB2 LYS A 56 7.938 0.141 -4.786 1.00 0.00 H new ATOM 0 HB3 LYS A 56 6.281 -0.214 -4.342 1.00 0.00 H new ATOM 0 HG2 LYS A 56 5.839 2.350 -4.712 1.00 0.00 H new ATOM 0 HG3 LYS A 56 7.385 2.364 -5.536 1.00 0.00 H new ATOM 0 HD2 LYS A 56 5.289 0.280 -6.257 1.00 0.00 H new ATOM 0 HD3 LYS A 56 5.198 1.892 -6.939 1.00 0.00 H new ATOM 0 HE2 LYS A 56 6.647 1.048 -8.549 1.00 0.00 H new ATOM 0 HE3 LYS A 56 7.889 1.317 -7.342 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 8.147 -0.914 -7.377 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 6.695 -1.000 -6.501 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 6.679 -1.171 -8.190 1.00 0.00 H new ATOM 890 N ARG A 57 8.793 2.661 -1.842 1.00 0.00 N ATOM 891 CA ARG A 57 9.837 3.725 -1.813 1.00 0.00 C ATOM 892 C ARG A 57 11.118 3.177 -1.181 1.00 0.00 C ATOM 893 O ARG A 57 12.182 3.750 -1.306 1.00 0.00 O ATOM 894 CB ARG A 57 9.246 4.845 -0.954 1.00 0.00 C ATOM 895 CG ARG A 57 10.261 5.985 -0.831 1.00 0.00 C ATOM 896 CD ARG A 57 10.379 6.712 -2.171 1.00 0.00 C ATOM 897 NE ARG A 57 9.214 7.639 -2.209 1.00 0.00 N ATOM 898 CZ ARG A 57 9.128 8.615 -1.348 1.00 0.00 C ATOM 899 NH1 ARG A 57 10.059 9.528 -1.298 1.00 0.00 N ATOM 900 NH2 ARG A 57 8.110 8.678 -0.533 1.00 0.00 N ATOM 0 H ARG A 57 8.467 2.347 -0.928 1.00 0.00 H new ATOM 0 HA ARG A 57 10.097 4.080 -2.810 1.00 0.00 H new ATOM 0 HB2 ARG A 57 8.323 5.213 -1.402 1.00 0.00 H new ATOM 0 HB3 ARG A 57 8.991 4.463 0.034 1.00 0.00 H new ATOM 0 HG2 ARG A 57 9.948 6.682 -0.054 1.00 0.00 H new ATOM 0 HG3 ARG A 57 11.232 5.590 -0.533 1.00 0.00 H new ATOM 0 HD2 ARG A 57 11.320 7.257 -2.243 1.00 0.00 H new ATOM 0 HD3 ARG A 57 10.353 6.010 -3.005 1.00 0.00 H new ATOM 0 HE ARG A 57 8.483 7.511 -2.909 1.00 0.00 H new ATOM 0 HH11 ARG A 57 10.856 9.479 -1.933 1.00 0.00 H new ATOM 0 HH12 ARG A 57 9.990 10.290 -0.624 1.00 0.00 H new ATOM 0 HH21 ARG A 57 7.382 7.964 -0.570 1.00 0.00 H new ATOM 0 HH22 ARG A 57 8.042 9.441 0.140 1.00 0.00 H new ATOM 914 N SER A 58 11.019 2.066 -0.503 1.00 0.00 N ATOM 915 CA SER A 58 12.223 1.472 0.140 1.00 0.00 C ATOM 916 C SER A 58 12.336 -0.010 -0.229 1.00 0.00 C ATOM 917 O SER A 58 11.381 -0.754 -0.144 1.00 0.00 O ATOM 918 CB SER A 58 11.990 1.635 1.642 1.00 0.00 C ATOM 919 OG SER A 58 10.744 2.283 1.867 1.00 0.00 O ATOM 0 H SER A 58 10.153 1.544 -0.367 1.00 0.00 H new ATOM 0 HA SER A 58 13.147 1.953 -0.182 1.00 0.00 H new ATOM 0 HB2 SER A 58 11.997 0.660 2.129 1.00 0.00 H new ATOM 0 HB3 SER A 58 12.799 2.217 2.084 1.00 0.00 H new ATOM 0 HG SER A 58 10.597 2.384 2.831 1.00 0.00 H new ATOM 925 N GLY A 59 13.497 -0.444 -0.640 1.00 0.00 N ATOM 926 CA GLY A 59 13.665 -1.877 -1.016 1.00 0.00 C ATOM 927 C GLY A 59 14.492 -2.594 0.053 1.00 0.00 C ATOM 928 O GLY A 59 15.248 -3.500 -0.240 1.00 0.00 O ATOM 0 H GLY A 59 14.335 0.131 -0.731 1.00 0.00 H new ATOM 0 HA2 GLY A 59 12.690 -2.354 -1.117 1.00 0.00 H new ATOM 0 HA3 GLY A 59 14.159 -1.954 -1.985 1.00 0.00 H new ATOM 932 N ARG A 60 14.355 -2.199 1.289 1.00 0.00 N ATOM 933 CA ARG A 60 15.135 -2.862 2.373 1.00 0.00 C ATOM 934 C ARG A 60 14.191 -3.424 3.438 1.00 0.00 C ATOM 935 O ARG A 60 13.604 -2.693 4.212 1.00 0.00 O ATOM 936 CB ARG A 60 16.014 -1.759 2.964 1.00 0.00 C ATOM 937 CG ARG A 60 15.161 -0.521 3.247 1.00 0.00 C ATOM 938 CD ARG A 60 15.304 0.471 2.093 1.00 0.00 C ATOM 939 NE ARG A 60 16.639 1.101 2.292 1.00 0.00 N ATOM 940 CZ ARG A 60 16.801 2.375 2.057 1.00 0.00 C ATOM 941 NH1 ARG A 60 16.140 2.947 1.088 1.00 0.00 N ATOM 942 NH2 ARG A 60 17.623 3.076 2.788 1.00 0.00 N ATOM 0 H ARG A 60 13.738 -1.447 1.595 1.00 0.00 H new ATOM 0 HA ARG A 60 15.727 -3.698 2.001 1.00 0.00 H new ATOM 0 HB2 ARG A 60 16.484 -2.108 3.884 1.00 0.00 H new ATOM 0 HB3 ARG A 60 16.817 -1.509 2.271 1.00 0.00 H new ATOM 0 HG2 ARG A 60 14.116 -0.806 3.368 1.00 0.00 H new ATOM 0 HG3 ARG A 60 15.475 -0.056 4.181 1.00 0.00 H new ATOM 0 HD2 ARG A 60 15.245 -0.034 1.129 1.00 0.00 H new ATOM 0 HD3 ARG A 60 14.509 1.216 2.112 1.00 0.00 H new ATOM 0 HE ARG A 60 17.427 0.537 2.612 1.00 0.00 H new ATOM 0 HH11 ARG A 60 15.498 2.399 0.516 1.00 0.00 H new ATOM 0 HH12 ARG A 60 16.265 3.942 0.903 1.00 0.00 H new ATOM 0 HH21 ARG A 60 18.141 2.629 3.545 1.00 0.00 H new ATOM 0 HH22 ARG A 60 17.748 4.071 2.603 1.00 0.00 H new ATOM 956 N CYS A 61 14.043 -4.720 3.485 1.00 0.00 N ATOM 957 CA CYS A 61 13.139 -5.332 4.501 1.00 0.00 C ATOM 958 C CYS A 61 13.476 -4.787 5.895 1.00 0.00 C ATOM 959 O CYS A 61 14.488 -5.126 6.476 1.00 0.00 O ATOM 960 CB CYS A 61 13.420 -6.837 4.421 1.00 0.00 C ATOM 961 SG CYS A 61 12.812 -7.663 5.916 1.00 0.00 S ATOM 0 H CYS A 61 14.509 -5.382 2.864 1.00 0.00 H new ATOM 0 HA CYS A 61 12.088 -5.107 4.319 1.00 0.00 H new ATOM 0 HB2 CYS A 61 12.936 -7.259 3.540 1.00 0.00 H new ATOM 0 HB3 CYS A 61 14.490 -7.010 4.310 1.00 0.00 H new ATOM 966 N ARG A 62 12.635 -3.949 6.432 1.00 0.00 N ATOM 967 CA ARG A 62 12.906 -3.384 7.786 1.00 0.00 C ATOM 968 C ARG A 62 12.352 -4.311 8.871 1.00 0.00 C ATOM 969 O ARG A 62 11.670 -3.880 9.780 1.00 0.00 O ATOM 970 CB ARG A 62 12.172 -2.044 7.805 1.00 0.00 C ATOM 971 CG ARG A 62 13.168 -0.918 8.089 1.00 0.00 C ATOM 972 CD ARG A 62 13.601 -0.270 6.772 1.00 0.00 C ATOM 973 NE ARG A 62 12.390 0.439 6.273 1.00 0.00 N ATOM 974 CZ ARG A 62 11.742 1.260 7.055 1.00 0.00 C ATOM 975 NH1 ARG A 62 12.398 2.032 7.878 1.00 0.00 N ATOM 976 NH2 ARG A 62 10.437 1.306 7.014 1.00 0.00 N ATOM 0 H ARG A 62 11.771 -3.630 5.993 1.00 0.00 H new ATOM 0 HA ARG A 62 13.973 -3.272 7.980 1.00 0.00 H new ATOM 0 HB2 ARG A 62 11.679 -1.874 6.848 1.00 0.00 H new ATOM 0 HB3 ARG A 62 11.393 -2.055 8.567 1.00 0.00 H new ATOM 0 HG2 ARG A 62 12.713 -0.172 8.740 1.00 0.00 H new ATOM 0 HG3 ARG A 62 14.038 -1.312 8.615 1.00 0.00 H new ATOM 0 HD2 ARG A 62 14.428 0.423 6.927 1.00 0.00 H new ATOM 0 HD3 ARG A 62 13.942 -1.019 6.057 1.00 0.00 H new ATOM 0 HE ARG A 62 12.066 0.283 5.318 1.00 0.00 H new ATOM 0 HH11 ARG A 62 13.417 1.994 7.910 1.00 0.00 H new ATOM 0 HH12 ARG A 62 11.892 2.673 8.489 1.00 0.00 H new ATOM 0 HH21 ARG A 62 9.925 0.701 6.372 1.00 0.00 H new ATOM 0 HH22 ARG A 62 9.930 1.947 7.624 1.00 0.00 H new ATOM 990 N ALA A 63 12.639 -5.581 8.786 1.00 0.00 N ATOM 991 CA ALA A 63 12.126 -6.530 9.815 1.00 0.00 C ATOM 992 C ALA A 63 12.752 -7.914 9.618 1.00 0.00 C ATOM 993 CB ALA A 63 10.616 -6.585 9.585 1.00 0.00 C ATOM 0 H ALA A 63 13.206 -6.002 8.050 1.00 0.00 H new ATOM 0 HA ALA A 63 12.372 -6.213 10.829 1.00 0.00 H new ATOM 0 HB1 ALA A 63 10.163 -7.265 10.306 1.00 0.00 H new ATOM 0 HB2 ALA A 63 10.192 -5.589 9.710 1.00 0.00 H new ATOM 0 HB3 ALA A 63 10.415 -6.940 8.574 1.00 0.00 H new TER 999 ALA A 63