USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 312 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 14 THR OG1 : rot 180:sc= 0.0228 USER MOD Set 1.2: A 16 ASN : amide:sc= -1.21 K(o=-1.2,f=-2.5!) USER MOD Single : A 1 ALA N :NH3+ -113:sc= 0.794 (180deg=-0.00348) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.00815 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot -73:sc= 0.0228 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0.0195 USER MOD Single : A 23 HIS : no HD1:sc= 0 X(o=0,f=-0.018) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 TYR OH : rot -49:sc= 1.22 USER MOD Single : A 35 ASN : amide:sc= -4.34! C(o=-4.3!,f=-4.9!) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 0.585 3.849 -12.414 1.00 0.00 N ATOM 2 CA ALA A 1 -0.132 2.659 -12.924 1.00 0.00 C ATOM 3 C ALA A 1 -1.629 2.825 -12.708 1.00 0.00 C ATOM 4 O ALA A 1 -2.134 3.945 -12.743 1.00 0.00 O ATOM 5 CB ALA A 1 0.376 1.401 -12.229 1.00 0.00 C ATOM 0 H1 ALA A 1 1.013 4.364 -13.210 1.00 0.00 H new ATOM 0 H2 ALA A 1 -0.085 4.472 -11.919 1.00 0.00 H new ATOM 0 H3 ALA A 1 1.331 3.549 -11.754 1.00 0.00 H new ATOM 0 HA ALA A 1 0.056 2.559 -13.993 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -0.159 0.532 -12.613 1.00 0.00 H new ATOM 0 HB2 ALA A 1 1.443 1.284 -12.421 1.00 0.00 H new ATOM 0 HB3 ALA A 1 0.208 1.486 -11.155 1.00 0.00 H new ATOM 13 N THR A 2 -2.331 1.719 -12.475 1.00 0.00 N ATOM 14 CA THR A 2 -3.769 1.753 -12.243 1.00 0.00 C ATOM 15 C THR A 2 -4.094 2.634 -11.040 1.00 0.00 C ATOM 16 O THR A 2 -3.454 2.509 -9.992 1.00 0.00 O ATOM 17 CB THR A 2 -4.310 0.334 -11.991 1.00 0.00 C ATOM 18 OG1 THR A 2 -3.764 -0.568 -12.963 1.00 0.00 O ATOM 19 CG2 THR A 2 -5.830 0.302 -12.062 1.00 0.00 C ATOM 0 H THR A 2 -1.923 0.785 -12.442 1.00 0.00 H new ATOM 0 HA THR A 2 -4.243 2.166 -13.133 1.00 0.00 H new ATOM 0 HB THR A 2 -4.009 0.027 -10.989 1.00 0.00 H new ATOM 0 HG1 THR A 2 -4.108 -1.471 -12.801 1.00 0.00 H new ATOM 0 HG21 THR A 2 -6.181 -0.714 -11.880 1.00 0.00 H new ATOM 0 HG22 THR A 2 -6.244 0.970 -11.307 1.00 0.00 H new ATOM 0 HG23 THR A 2 -6.155 0.627 -13.051 1.00 0.00 H new ATOM 27 N CYS A 3 -5.074 3.525 -11.208 1.00 0.00 N ATOM 28 CA CYS A 3 -5.503 4.453 -10.156 1.00 0.00 C ATOM 29 C CYS A 3 -4.443 5.529 -9.901 1.00 0.00 C ATOM 30 O CYS A 3 -4.696 6.719 -10.088 1.00 0.00 O ATOM 31 CB CYS A 3 -5.828 3.683 -8.868 1.00 0.00 C ATOM 32 SG CYS A 3 -5.983 4.715 -7.375 1.00 0.00 S ATOM 0 H CYS A 3 -5.595 3.624 -12.080 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.408 4.958 -10.493 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.761 3.138 -9.014 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.048 2.941 -8.699 1.00 0.00 H new ATOM 37 N ASP A 4 -3.253 5.104 -9.501 1.00 0.00 N ATOM 38 CA ASP A 4 -2.143 6.013 -9.241 1.00 0.00 C ATOM 39 C ASP A 4 -1.431 6.335 -10.554 1.00 0.00 C ATOM 40 O ASP A 4 -0.266 5.982 -10.754 1.00 0.00 O ATOM 41 CB ASP A 4 -1.172 5.370 -8.252 1.00 0.00 C ATOM 42 CG ASP A 4 -0.286 6.378 -7.550 1.00 0.00 C ATOM 43 OD1 ASP A 4 -0.823 7.230 -6.812 1.00 0.00 O ATOM 44 OD2 ASP A 4 0.952 6.309 -7.716 1.00 0.00 O ATOM 0 H ASP A 4 -3.029 4.121 -9.347 1.00 0.00 H new ATOM 0 HA ASP A 4 -2.521 6.939 -8.807 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -1.738 4.812 -7.507 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -0.546 4.651 -8.781 1.00 0.00 H new ATOM 49 N LEU A 5 -2.160 6.955 -11.466 1.00 0.00 N ATOM 50 CA LEU A 5 -1.638 7.285 -12.786 1.00 0.00 C ATOM 51 C LEU A 5 -1.256 8.761 -12.891 1.00 0.00 C ATOM 52 O LEU A 5 -1.948 9.628 -12.352 1.00 0.00 O ATOM 53 CB LEU A 5 -2.685 6.935 -13.846 1.00 0.00 C ATOM 54 CG LEU A 5 -2.224 7.051 -15.298 1.00 0.00 C ATOM 55 CD1 LEU A 5 -1.059 6.113 -15.565 1.00 0.00 C ATOM 56 CD2 LEU A 5 -3.377 6.748 -16.238 1.00 0.00 C ATOM 0 H LEU A 5 -3.127 7.244 -11.316 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.732 6.701 -12.951 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -3.023 5.914 -13.672 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -3.549 7.585 -13.705 1.00 0.00 H new ATOM 0 HG LEU A 5 -1.887 8.072 -15.476 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -0.745 6.210 -16.604 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -0.227 6.370 -14.909 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -1.368 5.085 -15.374 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -3.037 6.834 -17.270 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -3.737 5.735 -16.057 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -4.186 7.457 -16.062 1.00 0.00 H new ATOM 68 N ALA A 6 -0.156 9.026 -13.605 1.00 0.00 N ATOM 69 CA ALA A 6 0.344 10.384 -13.820 1.00 0.00 C ATOM 70 C ALA A 6 0.568 11.109 -12.495 1.00 0.00 C ATOM 71 O ALA A 6 1.113 10.531 -11.552 1.00 0.00 O ATOM 72 CB ALA A 6 -0.608 11.165 -14.721 1.00 0.00 C ATOM 0 H ALA A 6 0.411 8.304 -14.049 1.00 0.00 H new ATOM 0 HA ALA A 6 1.310 10.315 -14.320 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -0.222 12.173 -14.871 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -0.693 10.662 -15.684 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -1.591 11.219 -14.252 1.00 0.00 H new ATOM 78 N SER A 7 0.142 12.364 -12.419 1.00 0.00 N ATOM 79 CA SER A 7 0.287 13.140 -11.201 1.00 0.00 C ATOM 80 C SER A 7 -0.716 12.645 -10.167 1.00 0.00 C ATOM 81 O SER A 7 -1.880 13.049 -10.168 1.00 0.00 O ATOM 82 CB SER A 7 0.080 14.625 -11.496 1.00 0.00 C ATOM 83 OG SER A 7 0.934 15.055 -12.547 1.00 0.00 O ATOM 0 H SER A 7 -0.306 12.863 -13.188 1.00 0.00 H new ATOM 0 HA SER A 7 1.294 13.014 -10.803 1.00 0.00 H new ATOM 0 HB2 SER A 7 -0.960 14.804 -11.770 1.00 0.00 H new ATOM 0 HB3 SER A 7 0.279 15.210 -10.598 1.00 0.00 H new ATOM 0 HG SER A 7 0.784 16.008 -12.721 1.00 0.00 H new ATOM 89 N PHE A 8 -0.259 11.735 -9.321 1.00 0.00 N ATOM 90 CA PHE A 8 -1.104 11.133 -8.304 1.00 0.00 C ATOM 91 C PHE A 8 -1.683 12.158 -7.335 1.00 0.00 C ATOM 92 O PHE A 8 -0.993 13.066 -6.862 1.00 0.00 O ATOM 93 CB PHE A 8 -0.345 10.033 -7.555 1.00 0.00 C ATOM 94 CG PHE A 8 1.064 10.379 -7.156 1.00 0.00 C ATOM 95 CD1 PHE A 8 1.319 11.297 -6.151 1.00 0.00 C ATOM 96 CD2 PHE A 8 2.136 9.760 -7.777 1.00 0.00 C ATOM 97 CE1 PHE A 8 2.613 11.595 -5.777 1.00 0.00 C ATOM 98 CE2 PHE A 8 3.433 10.051 -7.405 1.00 0.00 C ATOM 99 CZ PHE A 8 3.672 10.971 -6.405 1.00 0.00 C ATOM 0 H PHE A 8 0.703 11.395 -9.320 1.00 0.00 H new ATOM 0 HA PHE A 8 -1.953 10.684 -8.820 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -0.906 9.775 -6.657 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -0.319 9.142 -8.182 1.00 0.00 H new ATOM 0 HD1 PHE A 8 0.494 11.786 -5.654 1.00 0.00 H new ATOM 0 HD2 PHE A 8 1.955 9.041 -8.562 1.00 0.00 H new ATOM 0 HE1 PHE A 8 2.797 12.316 -4.994 1.00 0.00 H new ATOM 0 HE2 PHE A 8 4.260 9.559 -7.896 1.00 0.00 H new ATOM 0 HZ PHE A 8 4.686 11.203 -6.114 1.00 0.00 H new ATOM 109 N SER A 9 -2.968 12.002 -7.066 1.00 0.00 N ATOM 110 CA SER A 9 -3.703 12.882 -6.176 1.00 0.00 C ATOM 111 C SER A 9 -5.088 12.301 -5.909 1.00 0.00 C ATOM 112 O SER A 9 -6.090 13.015 -5.938 1.00 0.00 O ATOM 113 CB SER A 9 -3.822 14.276 -6.804 1.00 0.00 C ATOM 114 OG SER A 9 -4.238 14.186 -8.159 1.00 0.00 O ATOM 0 H SER A 9 -3.535 11.253 -7.464 1.00 0.00 H new ATOM 0 HA SER A 9 -3.168 12.969 -5.230 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.536 14.874 -6.239 1.00 0.00 H new ATOM 0 HB3 SER A 9 -2.862 14.788 -6.747 1.00 0.00 H new ATOM 0 HG SER A 9 -3.495 13.861 -8.708 1.00 0.00 H new ATOM 120 N SER A 10 -5.135 10.995 -5.668 1.00 0.00 N ATOM 121 CA SER A 10 -6.391 10.302 -5.413 1.00 0.00 C ATOM 122 C SER A 10 -7.099 10.885 -4.193 1.00 0.00 C ATOM 123 O SER A 10 -6.482 11.089 -3.144 1.00 0.00 O ATOM 124 CB SER A 10 -6.126 8.811 -5.202 1.00 0.00 C ATOM 125 OG SER A 10 -5.347 8.282 -6.263 1.00 0.00 O ATOM 0 H SER A 10 -4.312 10.393 -5.644 1.00 0.00 H new ATOM 0 HA SER A 10 -7.040 10.435 -6.279 1.00 0.00 H new ATOM 0 HB2 SER A 10 -5.609 8.660 -4.255 1.00 0.00 H new ATOM 0 HB3 SER A 10 -7.073 8.274 -5.137 1.00 0.00 H new ATOM 0 HG SER A 10 -5.188 7.328 -6.108 1.00 0.00 H new ATOM 131 N GLN A 11 -8.393 11.143 -4.333 1.00 0.00 N ATOM 132 CA GLN A 11 -9.191 11.694 -3.243 1.00 0.00 C ATOM 133 C GLN A 11 -9.641 10.589 -2.289 1.00 0.00 C ATOM 134 O GLN A 11 -10.827 10.441 -1.992 1.00 0.00 O ATOM 135 CB GLN A 11 -10.393 12.480 -3.783 1.00 0.00 C ATOM 136 CG GLN A 11 -11.179 11.758 -4.865 1.00 0.00 C ATOM 137 CD GLN A 11 -12.421 12.518 -5.283 1.00 0.00 C ATOM 138 OE1 GLN A 11 -13.345 12.704 -4.490 1.00 0.00 O ATOM 139 NE2 GLN A 11 -12.460 12.958 -6.529 1.00 0.00 N ATOM 0 H GLN A 11 -8.915 10.979 -5.194 1.00 0.00 H new ATOM 0 HA GLN A 11 -8.565 12.389 -2.683 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -11.064 12.709 -2.955 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -10.041 13.432 -4.180 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -10.540 11.607 -5.735 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -11.465 10.770 -4.504 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -11.675 12.784 -7.156 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -13.275 13.471 -6.863 1.00 0.00 H new ATOM 148 N TRP A 12 -8.672 9.824 -1.811 1.00 0.00 N ATOM 149 CA TRP A 12 -8.913 8.732 -0.884 1.00 0.00 C ATOM 150 C TRP A 12 -7.580 8.359 -0.234 1.00 0.00 C ATOM 151 O TRP A 12 -6.663 9.182 -0.205 1.00 0.00 O ATOM 152 CB TRP A 12 -9.535 7.533 -1.626 1.00 0.00 C ATOM 153 CG TRP A 12 -10.125 6.484 -0.723 1.00 0.00 C ATOM 154 CD1 TRP A 12 -9.988 5.132 -0.847 1.00 0.00 C ATOM 155 CD2 TRP A 12 -10.936 6.700 0.439 1.00 0.00 C ATOM 156 NE1 TRP A 12 -10.656 4.494 0.170 1.00 0.00 N ATOM 157 CE2 TRP A 12 -11.248 5.434 0.969 1.00 0.00 C ATOM 158 CE3 TRP A 12 -11.427 7.838 1.084 1.00 0.00 C ATOM 159 CZ2 TRP A 12 -12.026 5.276 2.111 1.00 0.00 C ATOM 160 CZ3 TRP A 12 -12.199 7.678 2.217 1.00 0.00 C ATOM 161 CH2 TRP A 12 -12.492 6.406 2.720 1.00 0.00 C ATOM 0 H TRP A 12 -7.690 9.945 -2.058 1.00 0.00 H new ATOM 0 HA TRP A 12 -9.619 9.033 -0.110 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -10.314 7.899 -2.295 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -8.770 7.070 -2.250 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -9.435 4.636 -1.631 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -10.703 3.484 0.307 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -11.207 8.824 0.703 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -12.253 4.295 2.502 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -12.584 8.550 2.724 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -13.099 6.316 3.608 1.00 0.00 H new ATOM 172 N VAL A 13 -7.460 7.142 0.274 1.00 0.00 N ATOM 173 CA VAL A 13 -6.232 6.702 0.903 1.00 0.00 C ATOM 174 C VAL A 13 -5.137 6.476 -0.136 1.00 0.00 C ATOM 175 O VAL A 13 -5.363 5.836 -1.169 1.00 0.00 O ATOM 176 CB VAL A 13 -6.453 5.414 1.726 1.00 0.00 C ATOM 177 CG1 VAL A 13 -7.369 5.689 2.907 1.00 0.00 C ATOM 178 CG2 VAL A 13 -7.022 4.298 0.861 1.00 0.00 C ATOM 0 H VAL A 13 -8.202 6.443 0.261 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.913 7.493 1.582 1.00 0.00 H new ATOM 0 HB VAL A 13 -5.484 5.086 2.103 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -7.514 4.771 3.476 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -6.918 6.446 3.548 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -8.332 6.047 2.544 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -7.167 3.405 1.468 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -7.979 4.612 0.445 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -6.328 4.077 0.050 1.00 0.00 H new ATOM 188 N THR A 14 -3.959 7.012 0.142 1.00 0.00 N ATOM 189 CA THR A 14 -2.824 6.881 -0.754 1.00 0.00 C ATOM 190 C THR A 14 -2.447 5.417 -0.941 1.00 0.00 C ATOM 191 O THR A 14 -2.447 4.644 0.017 1.00 0.00 O ATOM 192 CB THR A 14 -1.598 7.659 -0.231 1.00 0.00 C ATOM 193 OG1 THR A 14 -1.499 7.526 1.196 1.00 0.00 O ATOM 194 CG2 THR A 14 -1.688 9.130 -0.604 1.00 0.00 C ATOM 0 H THR A 14 -3.765 7.546 0.989 1.00 0.00 H new ATOM 0 HA THR A 14 -3.124 7.303 -1.713 1.00 0.00 H new ATOM 0 HB THR A 14 -0.707 7.238 -0.696 1.00 0.00 H new ATOM 0 HG1 THR A 14 -0.717 8.022 1.517 1.00 0.00 H new ATOM 0 HG21 THR A 14 -0.812 9.656 -0.224 1.00 0.00 H new ATOM 0 HG22 THR A 14 -1.728 9.229 -1.689 1.00 0.00 H new ATOM 0 HG23 THR A 14 -2.588 9.562 -0.167 1.00 0.00 H new ATOM 202 N PRO A 15 -2.139 5.014 -2.178 1.00 0.00 N ATOM 203 CA PRO A 15 -1.768 3.635 -2.484 1.00 0.00 C ATOM 204 C PRO A 15 -0.501 3.200 -1.748 1.00 0.00 C ATOM 205 O PRO A 15 -0.439 2.088 -1.230 1.00 0.00 O ATOM 206 CB PRO A 15 -1.537 3.647 -3.999 1.00 0.00 C ATOM 207 CG PRO A 15 -1.332 5.077 -4.357 1.00 0.00 C ATOM 208 CD PRO A 15 -2.142 5.868 -3.375 1.00 0.00 C ATOM 0 HA PRO A 15 -2.536 2.929 -2.169 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -0.668 3.046 -4.269 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -2.392 3.228 -4.530 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -0.277 5.346 -4.300 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -1.656 5.274 -5.379 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -1.696 6.842 -3.176 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -3.153 6.049 -3.739 1.00 0.00 H new ATOM 216 N ASN A 16 0.491 4.100 -1.715 1.00 0.00 N ATOM 217 CA ASN A 16 1.788 3.876 -1.056 1.00 0.00 C ATOM 218 C ASN A 16 2.267 2.426 -1.157 1.00 0.00 C ATOM 219 O ASN A 16 2.501 1.761 -0.149 1.00 0.00 O ATOM 220 CB ASN A 16 1.788 4.381 0.407 1.00 0.00 C ATOM 221 CG ASN A 16 0.726 3.762 1.306 1.00 0.00 C ATOM 222 OD1 ASN A 16 0.758 2.572 1.616 1.00 0.00 O ATOM 223 ND2 ASN A 16 -0.216 4.577 1.751 1.00 0.00 N ATOM 0 H ASN A 16 0.415 5.019 -2.152 1.00 0.00 H new ATOM 0 HA ASN A 16 2.513 4.475 -1.607 1.00 0.00 H new ATOM 0 HB2 ASN A 16 2.768 4.186 0.842 1.00 0.00 H new ATOM 0 HB3 ASN A 16 1.651 5.462 0.401 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -0.945 4.224 2.371 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -0.213 5.559 1.474 1.00 0.00 H new ATOM 230 N ASP A 17 2.423 1.949 -2.393 1.00 0.00 N ATOM 231 CA ASP A 17 2.882 0.580 -2.658 1.00 0.00 C ATOM 232 C ASP A 17 4.135 0.251 -1.855 1.00 0.00 C ATOM 233 O ASP A 17 4.316 -0.877 -1.404 1.00 0.00 O ATOM 234 CB ASP A 17 3.159 0.365 -4.153 1.00 0.00 C ATOM 235 CG ASP A 17 4.334 1.172 -4.675 1.00 0.00 C ATOM 236 OD1 ASP A 17 4.266 2.420 -4.653 1.00 0.00 O ATOM 237 OD2 ASP A 17 5.329 0.558 -5.115 1.00 0.00 O ATOM 0 H ASP A 17 2.237 2.494 -3.235 1.00 0.00 H new ATOM 0 HA ASP A 17 2.080 -0.090 -2.349 1.00 0.00 H new ATOM 0 HB2 ASP A 17 3.349 -0.694 -4.330 1.00 0.00 H new ATOM 0 HB3 ASP A 17 2.267 0.629 -4.721 1.00 0.00 H new ATOM 242 N SER A 18 4.980 1.250 -1.671 1.00 0.00 N ATOM 243 CA SER A 18 6.219 1.106 -0.918 1.00 0.00 C ATOM 244 C SER A 18 5.981 0.489 0.466 1.00 0.00 C ATOM 245 O SER A 18 6.864 -0.164 1.028 1.00 0.00 O ATOM 246 CB SER A 18 6.867 2.480 -0.770 1.00 0.00 C ATOM 247 OG SER A 18 6.854 3.173 -2.007 1.00 0.00 O ATOM 0 H SER A 18 4.828 2.189 -2.040 1.00 0.00 H new ATOM 0 HA SER A 18 6.877 0.430 -1.464 1.00 0.00 H new ATOM 0 HB2 SER A 18 6.335 3.060 -0.016 1.00 0.00 H new ATOM 0 HB3 SER A 18 7.893 2.368 -0.420 1.00 0.00 H new ATOM 0 HG SER A 18 7.272 4.052 -1.894 1.00 0.00 H new ATOM 253 N LEU A 19 4.790 0.704 1.017 1.00 0.00 N ATOM 254 CA LEU A 19 4.452 0.175 2.329 1.00 0.00 C ATOM 255 C LEU A 19 3.240 -0.748 2.264 1.00 0.00 C ATOM 256 O LEU A 19 3.261 -1.851 2.814 1.00 0.00 O ATOM 257 CB LEU A 19 4.181 1.331 3.298 1.00 0.00 C ATOM 258 CG LEU A 19 5.342 2.313 3.475 1.00 0.00 C ATOM 259 CD1 LEU A 19 4.872 3.575 4.179 1.00 0.00 C ATOM 260 CD2 LEU A 19 6.475 1.662 4.252 1.00 0.00 C ATOM 0 H LEU A 19 4.045 1.241 0.573 1.00 0.00 H new ATOM 0 HA LEU A 19 5.298 -0.412 2.687 1.00 0.00 H new ATOM 0 HB2 LEU A 19 3.309 1.883 2.947 1.00 0.00 H new ATOM 0 HB3 LEU A 19 3.924 0.916 4.273 1.00 0.00 H new ATOM 0 HG LEU A 19 5.713 2.588 2.488 1.00 0.00 H new ATOM 0 HD11 LEU A 19 5.711 4.261 4.296 1.00 0.00 H new ATOM 0 HD12 LEU A 19 4.092 4.053 3.586 1.00 0.00 H new ATOM 0 HD13 LEU A 19 4.475 3.317 5.161 1.00 0.00 H new ATOM 0 HD21 LEU A 19 7.292 2.374 4.369 1.00 0.00 H new ATOM 0 HD22 LEU A 19 6.115 1.359 5.235 1.00 0.00 H new ATOM 0 HD23 LEU A 19 6.832 0.786 3.710 1.00 0.00 H new ATOM 272 N CYS A 20 2.186 -0.298 1.599 1.00 0.00 N ATOM 273 CA CYS A 20 0.965 -1.085 1.475 1.00 0.00 C ATOM 274 C CYS A 20 1.212 -2.372 0.692 1.00 0.00 C ATOM 275 O CYS A 20 0.828 -3.454 1.132 1.00 0.00 O ATOM 276 CB CYS A 20 -0.136 -0.261 0.803 1.00 0.00 C ATOM 277 SG CYS A 20 -1.660 -1.193 0.448 1.00 0.00 S ATOM 0 H CYS A 20 2.151 0.610 1.136 1.00 0.00 H new ATOM 0 HA CYS A 20 0.641 -1.357 2.479 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.383 0.585 1.444 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.251 0.148 -0.130 1.00 0.00 H new ATOM 282 N ALA A 21 1.867 -2.258 -0.462 1.00 0.00 N ATOM 283 CA ALA A 21 2.158 -3.426 -1.284 1.00 0.00 C ATOM 284 C ALA A 21 3.139 -4.346 -0.581 1.00 0.00 C ATOM 285 O ALA A 21 3.023 -5.567 -0.668 1.00 0.00 O ATOM 286 CB ALA A 21 2.686 -3.020 -2.650 1.00 0.00 C ATOM 0 H ALA A 21 2.203 -1.374 -0.845 1.00 0.00 H new ATOM 0 HA ALA A 21 1.225 -3.969 -1.435 1.00 0.00 H new ATOM 0 HB1 ALA A 21 2.894 -3.913 -3.240 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.940 -2.412 -3.162 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.603 -2.444 -2.529 1.00 0.00 H new ATOM 292 N ALA A 22 4.095 -3.755 0.130 1.00 0.00 N ATOM 293 CA ALA A 22 5.087 -4.525 0.866 1.00 0.00 C ATOM 294 C ALA A 22 4.405 -5.429 1.885 1.00 0.00 C ATOM 295 O ALA A 22 4.772 -6.597 2.038 1.00 0.00 O ATOM 296 CB ALA A 22 6.078 -3.597 1.550 1.00 0.00 C ATOM 0 H ALA A 22 4.202 -2.744 0.211 1.00 0.00 H new ATOM 0 HA ALA A 22 5.635 -5.152 0.162 1.00 0.00 H new ATOM 0 HB1 ALA A 22 6.813 -4.188 2.096 1.00 0.00 H new ATOM 0 HB2 ALA A 22 6.585 -2.990 0.800 1.00 0.00 H new ATOM 0 HB3 ALA A 22 5.547 -2.946 2.245 1.00 0.00 H new ATOM 302 N HIS A 23 3.393 -4.892 2.561 1.00 0.00 N ATOM 303 CA HIS A 23 2.645 -5.662 3.544 1.00 0.00 C ATOM 304 C HIS A 23 1.894 -6.789 2.848 1.00 0.00 C ATOM 305 O HIS A 23 1.804 -7.900 3.364 1.00 0.00 O ATOM 306 CB HIS A 23 1.667 -4.771 4.310 1.00 0.00 C ATOM 307 CG HIS A 23 0.991 -5.470 5.452 1.00 0.00 C ATOM 308 ND1 HIS A 23 1.680 -6.006 6.516 1.00 0.00 N ATOM 309 CD2 HIS A 23 -0.316 -5.724 5.687 1.00 0.00 C ATOM 310 CE1 HIS A 23 0.828 -6.558 7.355 1.00 0.00 C ATOM 311 NE2 HIS A 23 -0.391 -6.403 6.878 1.00 0.00 N ATOM 0 H HIS A 23 3.075 -3.930 2.445 1.00 0.00 H new ATOM 0 HA HIS A 23 3.348 -6.084 4.261 1.00 0.00 H new ATOM 0 HB2 HIS A 23 2.202 -3.902 4.692 1.00 0.00 H new ATOM 0 HB3 HIS A 23 0.908 -4.401 3.620 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -1.146 -5.445 5.055 1.00 0.00 H new ATOM 0 HE1 HIS A 23 1.085 -7.054 8.279 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -1.249 -6.733 7.321 1.00 0.00 H new ATOM 320 N CYS A 24 1.376 -6.496 1.661 1.00 0.00 N ATOM 321 CA CYS A 24 0.654 -7.485 0.873 1.00 0.00 C ATOM 322 C CYS A 24 1.570 -8.662 0.552 1.00 0.00 C ATOM 323 O CYS A 24 1.177 -9.823 0.669 1.00 0.00 O ATOM 324 CB CYS A 24 0.144 -6.856 -0.425 1.00 0.00 C ATOM 325 SG CYS A 24 -0.980 -5.444 -0.181 1.00 0.00 S ATOM 0 H CYS A 24 1.444 -5.577 1.223 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.198 -7.841 1.451 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.999 -6.527 -1.016 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.372 -7.620 -1.007 1.00 0.00 H new ATOM 330 N ILE A 25 2.799 -8.346 0.159 1.00 0.00 N ATOM 331 CA ILE A 25 3.799 -9.355 -0.176 1.00 0.00 C ATOM 332 C ILE A 25 4.039 -10.298 1.002 1.00 0.00 C ATOM 333 O ILE A 25 4.289 -11.493 0.819 1.00 0.00 O ATOM 334 CB ILE A 25 5.130 -8.693 -0.600 1.00 0.00 C ATOM 335 CG1 ILE A 25 4.908 -7.814 -1.833 1.00 0.00 C ATOM 336 CG2 ILE A 25 6.193 -9.747 -0.882 1.00 0.00 C ATOM 337 CD1 ILE A 25 6.117 -6.994 -2.225 1.00 0.00 C ATOM 0 H ILE A 25 3.130 -7.386 0.064 1.00 0.00 H new ATOM 0 HA ILE A 25 3.414 -9.935 -1.015 1.00 0.00 H new ATOM 0 HB ILE A 25 5.483 -8.068 0.220 1.00 0.00 H new ATOM 0 HG12 ILE A 25 4.623 -8.448 -2.673 1.00 0.00 H new ATOM 0 HG13 ILE A 25 4.071 -7.142 -1.642 1.00 0.00 H new ATOM 0 HG21 ILE A 25 7.121 -9.258 -1.179 1.00 0.00 H new ATOM 0 HG22 ILE A 25 6.366 -10.339 0.017 1.00 0.00 H new ATOM 0 HG23 ILE A 25 5.854 -10.400 -1.686 1.00 0.00 H new ATOM 0 HD11 ILE A 25 5.882 -6.398 -3.107 1.00 0.00 H new ATOM 0 HD12 ILE A 25 6.391 -6.333 -1.402 1.00 0.00 H new ATOM 0 HD13 ILE A 25 6.951 -7.659 -2.449 1.00 0.00 H new ATOM 349 N ALA A 26 3.939 -9.756 2.210 1.00 0.00 N ATOM 350 CA ALA A 26 4.125 -10.537 3.427 1.00 0.00 C ATOM 351 C ALA A 26 3.107 -11.666 3.518 1.00 0.00 C ATOM 352 O ALA A 26 3.369 -12.706 4.124 1.00 0.00 O ATOM 353 CB ALA A 26 4.029 -9.639 4.653 1.00 0.00 C ATOM 0 H ALA A 26 3.729 -8.771 2.373 1.00 0.00 H new ATOM 0 HA ALA A 26 5.120 -10.982 3.392 1.00 0.00 H new ATOM 0 HB1 ALA A 26 4.170 -10.237 5.554 1.00 0.00 H new ATOM 0 HB2 ALA A 26 4.801 -8.871 4.603 1.00 0.00 H new ATOM 0 HB3 ALA A 26 3.047 -9.166 4.681 1.00 0.00 H new ATOM 359 N ARG A 27 1.940 -11.457 2.922 1.00 0.00 N ATOM 360 CA ARG A 27 0.886 -12.456 2.951 1.00 0.00 C ATOM 361 C ARG A 27 0.639 -13.073 1.576 1.00 0.00 C ATOM 362 O ARG A 27 -0.501 -13.363 1.207 1.00 0.00 O ATOM 363 CB ARG A 27 -0.387 -11.841 3.514 1.00 0.00 C ATOM 364 CG ARG A 27 -0.262 -11.506 4.987 1.00 0.00 C ATOM 365 CD ARG A 27 -1.483 -10.777 5.504 1.00 0.00 C ATOM 366 NE ARG A 27 -1.483 -10.693 6.966 1.00 0.00 N ATOM 367 CZ ARG A 27 -1.550 -11.753 7.776 1.00 0.00 C ATOM 368 NH1 ARG A 27 -1.817 -12.959 7.285 1.00 0.00 N ATOM 369 NH2 ARG A 27 -1.400 -11.600 9.083 1.00 0.00 N ATOM 0 H ARG A 27 1.702 -10.605 2.414 1.00 0.00 H new ATOM 0 HA ARG A 27 1.208 -13.269 3.601 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -0.627 -10.935 2.957 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -1.217 -12.533 3.370 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -0.118 -12.424 5.557 1.00 0.00 H new ATOM 0 HG3 ARG A 27 0.623 -10.890 5.146 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -1.514 -9.773 5.081 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -2.384 -11.291 5.169 1.00 0.00 H new ATOM 0 HE ARG A 27 -1.428 -9.768 7.392 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -1.972 -13.079 6.284 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -1.867 -13.764 7.909 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -1.233 -10.672 9.472 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -1.451 -12.410 9.701 1.00 0.00 H new ATOM 383 N ARG A 28 1.726 -13.299 0.844 1.00 0.00 N ATOM 384 CA ARG A 28 1.692 -13.923 -0.483 1.00 0.00 C ATOM 385 C ARG A 28 0.874 -13.134 -1.512 1.00 0.00 C ATOM 386 O ARG A 28 0.376 -13.709 -2.480 1.00 0.00 O ATOM 387 CB ARG A 28 1.149 -15.354 -0.389 1.00 0.00 C ATOM 388 CG ARG A 28 1.966 -16.267 0.513 1.00 0.00 C ATOM 389 CD ARG A 28 1.420 -17.688 0.506 1.00 0.00 C ATOM 390 NE ARG A 28 1.484 -18.294 -0.826 1.00 0.00 N ATOM 391 CZ ARG A 28 2.620 -18.645 -1.433 1.00 0.00 C ATOM 392 NH1 ARG A 28 3.773 -18.613 -0.771 1.00 0.00 N ATOM 393 NH2 ARG A 28 2.599 -19.074 -2.687 1.00 0.00 N ATOM 0 H ARG A 28 2.666 -13.053 1.155 1.00 0.00 H new ATOM 0 HA ARG A 28 2.724 -13.931 -0.835 1.00 0.00 H new ATOM 0 HB2 ARG A 28 0.124 -15.319 -0.021 1.00 0.00 H new ATOM 0 HB3 ARG A 28 1.114 -15.785 -1.390 1.00 0.00 H new ATOM 0 HG2 ARG A 28 3.005 -16.273 0.182 1.00 0.00 H new ATOM 0 HG3 ARG A 28 1.958 -15.877 1.531 1.00 0.00 H new ATOM 0 HD2 ARG A 28 1.987 -18.298 1.209 1.00 0.00 H new ATOM 0 HD3 ARG A 28 0.386 -17.681 0.852 1.00 0.00 H new ATOM 0 HE ARG A 28 0.607 -18.458 -1.320 1.00 0.00 H new ATOM 0 HH11 ARG A 28 3.792 -18.319 0.206 1.00 0.00 H new ATOM 0 HH12 ARG A 28 4.638 -18.882 -1.240 1.00 0.00 H new ATOM 0 HH21 ARG A 28 1.714 -19.136 -3.190 1.00 0.00 H new ATOM 0 HH22 ARG A 28 3.468 -19.342 -3.149 1.00 0.00 H new ATOM 407 N TYR A 29 0.766 -11.827 -1.338 1.00 0.00 N ATOM 408 CA TYR A 29 0.042 -11.001 -2.298 1.00 0.00 C ATOM 409 C TYR A 29 1.041 -10.244 -3.157 1.00 0.00 C ATOM 410 O TYR A 29 2.177 -10.020 -2.737 1.00 0.00 O ATOM 411 CB TYR A 29 -0.906 -10.011 -1.616 1.00 0.00 C ATOM 412 CG TYR A 29 -2.023 -10.655 -0.827 1.00 0.00 C ATOM 413 CD1 TYR A 29 -3.087 -11.273 -1.469 1.00 0.00 C ATOM 414 CD2 TYR A 29 -2.016 -10.637 0.561 1.00 0.00 C ATOM 415 CE1 TYR A 29 -4.112 -11.857 -0.750 1.00 0.00 C ATOM 416 CE2 TYR A 29 -3.037 -11.216 1.287 1.00 0.00 C ATOM 417 CZ TYR A 29 -4.083 -11.825 0.628 1.00 0.00 C ATOM 418 OH TYR A 29 -5.104 -12.403 1.350 1.00 0.00 O ATOM 0 H TYR A 29 1.165 -11.317 -0.550 1.00 0.00 H new ATOM 0 HA TYR A 29 -0.569 -11.662 -2.913 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -0.327 -9.374 -0.948 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -1.342 -9.363 -2.376 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -3.114 -11.298 -2.548 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -1.198 -10.162 1.082 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -4.932 -12.336 -1.265 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -3.016 -11.192 2.367 1.00 0.00 H new ATOM 0 HH TYR A 29 -4.930 -12.294 2.308 1.00 0.00 H new ATOM 428 N ARG A 30 0.631 -9.851 -4.350 1.00 0.00 N ATOM 429 CA ARG A 30 1.514 -9.114 -5.243 1.00 0.00 C ATOM 430 C ARG A 30 1.719 -7.696 -4.725 1.00 0.00 C ATOM 431 O ARG A 30 2.851 -7.238 -4.579 1.00 0.00 O ATOM 432 CB ARG A 30 0.964 -9.090 -6.675 1.00 0.00 C ATOM 433 CG ARG A 30 1.161 -10.396 -7.436 1.00 0.00 C ATOM 434 CD ARG A 30 0.323 -11.526 -6.856 1.00 0.00 C ATOM 435 NE ARG A 30 0.612 -12.819 -7.480 1.00 0.00 N ATOM 436 CZ ARG A 30 1.747 -13.505 -7.312 1.00 0.00 C ATOM 437 NH1 ARG A 30 2.700 -13.054 -6.503 1.00 0.00 N ATOM 438 NH2 ARG A 30 1.923 -14.658 -7.945 1.00 0.00 N ATOM 0 H ARG A 30 -0.302 -10.027 -4.723 1.00 0.00 H new ATOM 0 HA ARG A 30 2.477 -9.624 -5.266 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -0.101 -8.858 -6.641 1.00 0.00 H new ATOM 0 HB3 ARG A 30 1.448 -8.284 -7.226 1.00 0.00 H new ATOM 0 HG2 ARG A 30 0.896 -10.249 -8.483 1.00 0.00 H new ATOM 0 HG3 ARG A 30 2.214 -10.675 -7.410 1.00 0.00 H new ATOM 0 HD2 ARG A 30 0.506 -11.595 -5.784 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -0.734 -11.293 -6.985 1.00 0.00 H new ATOM 0 HE ARG A 30 -0.102 -13.224 -8.085 1.00 0.00 H new ATOM 0 HH11 ARG A 30 2.570 -12.175 -6.002 1.00 0.00 H new ATOM 0 HH12 ARG A 30 3.562 -13.587 -6.383 1.00 0.00 H new ATOM 0 HH21 ARG A 30 1.193 -15.020 -8.559 1.00 0.00 H new ATOM 0 HH22 ARG A 30 2.788 -15.183 -7.818 1.00 0.00 H new ATOM 452 N GLY A 31 0.623 -7.013 -4.432 1.00 0.00 N ATOM 453 CA GLY A 31 0.716 -5.662 -3.920 1.00 0.00 C ATOM 454 C GLY A 31 -0.526 -4.846 -4.203 1.00 0.00 C ATOM 455 O GLY A 31 -1.077 -4.914 -5.301 1.00 0.00 O ATOM 0 H GLY A 31 -0.327 -7.369 -4.539 1.00 0.00 H new ATOM 0 HA2 GLY A 31 0.886 -5.696 -2.844 1.00 0.00 H new ATOM 0 HA3 GLY A 31 1.580 -5.168 -4.364 1.00 0.00 H new ATOM 459 N GLY A 32 -0.967 -4.076 -3.212 1.00 0.00 N ATOM 460 CA GLY A 32 -2.146 -3.249 -3.379 1.00 0.00 C ATOM 461 C GLY A 32 -1.904 -2.102 -4.342 1.00 0.00 C ATOM 462 O GLY A 32 -2.229 -2.206 -5.523 1.00 0.00 O ATOM 0 H GLY A 32 -0.526 -4.011 -2.294 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -2.970 -3.862 -3.745 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -2.450 -2.851 -2.411 1.00 0.00 H new ATOM 466 N TYR A 33 -1.323 -1.013 -3.829 1.00 0.00 N ATOM 467 CA TYR A 33 -1.016 0.171 -4.634 1.00 0.00 C ATOM 468 C TYR A 33 -2.269 0.657 -5.377 1.00 0.00 C ATOM 469 O TYR A 33 -2.227 0.968 -6.566 1.00 0.00 O ATOM 470 CB TYR A 33 0.141 -0.157 -5.594 1.00 0.00 C ATOM 471 CG TYR A 33 0.645 0.999 -6.436 1.00 0.00 C ATOM 472 CD1 TYR A 33 0.891 2.245 -5.876 1.00 0.00 C ATOM 473 CD2 TYR A 33 0.896 0.831 -7.791 1.00 0.00 C ATOM 474 CE1 TYR A 33 1.365 3.290 -6.642 1.00 0.00 C ATOM 475 CE2 TYR A 33 1.373 1.870 -8.563 1.00 0.00 C ATOM 476 CZ TYR A 33 1.605 3.097 -7.986 1.00 0.00 C ATOM 477 OH TYR A 33 2.080 4.135 -8.753 1.00 0.00 O ATOM 0 H TYR A 33 -1.054 -0.928 -2.849 1.00 0.00 H new ATOM 0 HA TYR A 33 -0.699 0.989 -3.987 1.00 0.00 H new ATOM 0 HB2 TYR A 33 0.974 -0.547 -5.009 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -0.181 -0.956 -6.262 1.00 0.00 H new ATOM 0 HD1 TYR A 33 0.708 2.399 -4.823 1.00 0.00 H new ATOM 0 HD2 TYR A 33 0.715 -0.130 -8.249 1.00 0.00 H new ATOM 0 HE1 TYR A 33 1.547 4.254 -6.191 1.00 0.00 H new ATOM 0 HE2 TYR A 33 1.563 1.721 -9.616 1.00 0.00 H new ATOM 0 HH TYR A 33 1.535 4.934 -8.595 1.00 0.00 H new ATOM 487 N CYS A 34 -3.379 0.707 -4.634 1.00 0.00 N ATOM 488 CA CYS A 34 -4.683 1.136 -5.150 1.00 0.00 C ATOM 489 C CYS A 34 -5.189 0.166 -6.220 1.00 0.00 C ATOM 490 O CYS A 34 -4.572 -0.011 -7.270 1.00 0.00 O ATOM 491 CB CYS A 34 -4.622 2.566 -5.700 1.00 0.00 C ATOM 492 SG CYS A 34 -6.257 3.350 -5.899 1.00 0.00 S ATOM 0 H CYS A 34 -3.398 0.448 -3.648 1.00 0.00 H new ATOM 0 HA CYS A 34 -5.388 1.129 -4.318 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -4.016 3.177 -5.031 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -4.116 2.553 -6.665 1.00 0.00 H new ATOM 497 N ASN A 35 -6.306 -0.483 -5.934 1.00 0.00 N ATOM 498 CA ASN A 35 -6.883 -1.455 -6.857 1.00 0.00 C ATOM 499 C ASN A 35 -7.681 -0.784 -7.972 1.00 0.00 C ATOM 500 O ASN A 35 -7.432 0.371 -8.324 1.00 0.00 O ATOM 501 CB ASN A 35 -7.774 -2.437 -6.094 1.00 0.00 C ATOM 502 CG ASN A 35 -6.992 -3.439 -5.263 1.00 0.00 C ATOM 503 OD1 ASN A 35 -7.567 -4.361 -4.691 1.00 0.00 O ATOM 504 ND2 ASN A 35 -5.679 -3.265 -5.180 1.00 0.00 N ATOM 0 H ASN A 35 -6.834 -0.356 -5.070 1.00 0.00 H new ATOM 0 HA ASN A 35 -6.058 -1.994 -7.323 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -8.443 -1.877 -5.440 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -8.400 -2.976 -6.805 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -5.113 -3.909 -4.627 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -5.236 -2.487 -5.669 1.00 0.00 H new ATOM 511 N GLY A 36 -8.640 -1.522 -8.527 1.00 0.00 N ATOM 512 CA GLY A 36 -9.464 -1.007 -9.599 1.00 0.00 C ATOM 513 C GLY A 36 -10.297 0.183 -9.175 1.00 0.00 C ATOM 514 O GLY A 36 -10.399 1.164 -9.913 1.00 0.00 O ATOM 0 H GLY A 36 -8.860 -2.478 -8.247 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -8.827 -0.720 -10.436 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -10.123 -1.798 -9.957 1.00 0.00 H new ATOM 518 N LYS A 37 -10.889 0.108 -7.988 1.00 0.00 N ATOM 519 CA LYS A 37 -11.703 1.206 -7.487 1.00 0.00 C ATOM 520 C LYS A 37 -10.814 2.331 -6.979 1.00 0.00 C ATOM 521 O LYS A 37 -10.532 3.284 -7.705 1.00 0.00 O ATOM 522 CB LYS A 37 -12.657 0.752 -6.374 1.00 0.00 C ATOM 523 CG LYS A 37 -13.907 0.032 -6.862 1.00 0.00 C ATOM 524 CD LYS A 37 -13.612 -1.392 -7.298 1.00 0.00 C ATOM 525 CE LYS A 37 -14.889 -2.162 -7.584 1.00 0.00 C ATOM 526 NZ LYS A 37 -14.613 -3.574 -7.963 1.00 0.00 N ATOM 0 H LYS A 37 -10.821 -0.694 -7.361 1.00 0.00 H new ATOM 0 HA LYS A 37 -12.309 1.567 -8.318 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -12.115 0.092 -5.697 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -12.959 1.625 -5.795 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -14.652 0.020 -6.066 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -14.340 0.584 -7.696 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -12.987 -1.378 -8.191 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -13.045 -1.902 -6.519 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -15.530 -2.141 -6.703 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -15.437 -1.671 -8.388 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -15.511 -4.065 -8.150 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -14.022 -3.595 -8.819 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -14.113 -4.051 -7.186 1.00 0.00 H new ATOM 540 N ARG A 38 -10.368 2.211 -5.729 1.00 0.00 N ATOM 541 CA ARG A 38 -9.502 3.223 -5.114 1.00 0.00 C ATOM 542 C ARG A 38 -8.990 2.796 -3.737 1.00 0.00 C ATOM 543 O ARG A 38 -8.463 3.614 -2.987 1.00 0.00 O ATOM 544 CB ARG A 38 -10.229 4.578 -4.998 1.00 0.00 C ATOM 545 CG ARG A 38 -11.741 4.481 -4.812 1.00 0.00 C ATOM 546 CD ARG A 38 -12.130 3.897 -3.466 1.00 0.00 C ATOM 547 NE ARG A 38 -13.559 3.584 -3.404 1.00 0.00 N ATOM 548 CZ ARG A 38 -14.192 3.202 -2.296 1.00 0.00 C ATOM 549 NH1 ARG A 38 -13.542 3.168 -1.140 1.00 0.00 N ATOM 550 NH2 ARG A 38 -15.479 2.883 -2.338 1.00 0.00 N ATOM 0 H ARG A 38 -10.591 1.424 -5.120 1.00 0.00 H new ATOM 0 HA ARG A 38 -8.640 3.330 -5.773 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -9.808 5.129 -4.157 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -10.024 5.162 -5.895 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -12.180 5.474 -4.913 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -12.162 3.864 -5.606 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -11.551 2.992 -3.281 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -11.878 4.604 -2.676 1.00 0.00 H new ATOM 0 HE ARG A 38 -14.104 3.663 -4.263 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -12.558 3.434 -1.100 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -14.026 2.876 -0.291 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -15.987 2.930 -3.221 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -15.960 2.591 -1.487 1.00 0.00 H new ATOM 564 N VAL A 39 -9.128 1.521 -3.410 1.00 0.00 N ATOM 565 CA VAL A 39 -8.662 1.015 -2.127 1.00 0.00 C ATOM 566 C VAL A 39 -7.395 0.191 -2.323 1.00 0.00 C ATOM 567 O VAL A 39 -7.266 -0.522 -3.320 1.00 0.00 O ATOM 568 CB VAL A 39 -9.738 0.152 -1.432 1.00 0.00 C ATOM 569 CG1 VAL A 39 -9.327 -0.182 -0.008 1.00 0.00 C ATOM 570 CG2 VAL A 39 -11.087 0.854 -1.448 1.00 0.00 C ATOM 0 H VAL A 39 -9.557 0.819 -4.012 1.00 0.00 H new ATOM 0 HA VAL A 39 -8.451 1.873 -1.488 1.00 0.00 H new ATOM 0 HB VAL A 39 -9.831 -0.781 -1.988 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -10.101 -0.790 0.461 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -8.388 -0.735 -0.021 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -9.197 0.740 0.559 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -11.829 0.227 -0.953 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -11.008 1.806 -0.923 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -11.392 1.032 -2.479 1.00 0.00 H new ATOM 580 N CYS A 40 -6.459 0.292 -1.390 1.00 0.00 N ATOM 581 CA CYS A 40 -5.208 -0.447 -1.488 1.00 0.00 C ATOM 582 C CYS A 40 -5.380 -1.885 -0.998 1.00 0.00 C ATOM 583 O CYS A 40 -4.608 -2.368 -0.170 1.00 0.00 O ATOM 584 CB CYS A 40 -4.100 0.252 -0.693 1.00 0.00 C ATOM 585 SG CYS A 40 -2.421 -0.264 -1.188 1.00 0.00 S ATOM 0 H CYS A 40 -6.541 0.877 -0.558 1.00 0.00 H new ATOM 0 HA CYS A 40 -4.920 -0.474 -2.539 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -4.194 1.330 -0.823 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -4.238 0.045 0.368 1.00 0.00 H new ATOM 590 N VAL A 41 -6.388 -2.571 -1.520 1.00 0.00 N ATOM 591 CA VAL A 41 -6.644 -3.952 -1.142 1.00 0.00 C ATOM 592 C VAL A 41 -5.512 -4.844 -1.638 1.00 0.00 C ATOM 593 O VAL A 41 -5.073 -4.730 -2.785 1.00 0.00 O ATOM 594 CB VAL A 41 -7.991 -4.459 -1.710 1.00 0.00 C ATOM 595 CG1 VAL A 41 -8.265 -5.892 -1.277 1.00 0.00 C ATOM 596 CG2 VAL A 41 -9.129 -3.548 -1.281 1.00 0.00 C ATOM 0 H VAL A 41 -7.041 -2.193 -2.206 1.00 0.00 H new ATOM 0 HA VAL A 41 -6.699 -3.994 -0.054 1.00 0.00 H new ATOM 0 HB VAL A 41 -7.923 -4.442 -2.798 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -9.218 -6.221 -1.691 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -7.468 -6.541 -1.640 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -8.306 -5.942 -0.189 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -10.068 -3.921 -1.690 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -9.190 -3.529 -0.193 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -8.947 -2.539 -1.652 1.00 0.00 H new ATOM 606 N CYS A 42 -5.030 -5.718 -0.771 1.00 0.00 N ATOM 607 CA CYS A 42 -3.946 -6.614 -1.126 1.00 0.00 C ATOM 608 C CYS A 42 -4.418 -7.670 -2.113 1.00 0.00 C ATOM 609 O CYS A 42 -5.460 -8.301 -1.920 1.00 0.00 O ATOM 610 CB CYS A 42 -3.358 -7.273 0.120 1.00 0.00 C ATOM 611 SG CYS A 42 -2.351 -6.149 1.137 1.00 0.00 S ATOM 0 H CYS A 42 -5.373 -5.825 0.184 1.00 0.00 H new ATOM 0 HA CYS A 42 -3.164 -6.024 -1.604 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -4.171 -7.669 0.729 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -2.745 -8.121 -0.184 1.00 0.00 H new ATOM 616 N ARG A 43 -3.640 -7.851 -3.167 1.00 0.00 N ATOM 617 CA ARG A 43 -3.936 -8.818 -4.207 1.00 0.00 C ATOM 618 C ARG A 43 -2.656 -9.149 -4.950 1.00 0.00 C ATOM 619 O ARG A 43 -2.632 -10.144 -5.701 1.00 0.00 O ATOM 620 CB ARG A 43 -5.014 -8.292 -5.177 1.00 0.00 C ATOM 621 CG ARG A 43 -4.951 -6.792 -5.472 1.00 0.00 C ATOM 622 CD ARG A 43 -3.663 -6.387 -6.173 1.00 0.00 C ATOM 623 NE ARG A 43 -3.523 -7.005 -7.489 1.00 0.00 N ATOM 624 CZ ARG A 43 -2.391 -6.997 -8.194 1.00 0.00 C ATOM 625 NH1 ARG A 43 -1.301 -6.420 -7.702 1.00 0.00 N ATOM 626 NH2 ARG A 43 -2.352 -7.566 -9.392 1.00 0.00 N ATOM 627 OXT ARG A 43 -1.671 -8.405 -4.758 1.00 0.00 O ATOM 0 H ARG A 43 -2.779 -7.327 -3.325 1.00 0.00 H new ATOM 0 HA ARG A 43 -4.336 -9.722 -3.747 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -4.928 -8.835 -6.118 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -5.996 -8.524 -4.764 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -5.802 -6.512 -6.093 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -5.042 -6.238 -4.538 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -3.637 -5.303 -6.280 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -2.812 -6.666 -5.552 1.00 0.00 H new ATOM 0 HE ARG A 43 -4.337 -7.469 -7.892 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -1.328 -5.981 -6.782 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -0.437 -6.416 -8.244 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -3.188 -8.009 -9.773 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -1.486 -7.560 -9.931 1.00 0.00 H new TER 641 ARG A 43