USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=10 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 11 GLN : amide:sc= 0 X(o=1.3,f=1.2) USER MOD Set 1.2: A 14 THR OG1 : rot -83:sc= 1.26 USER MOD Single : A 1 ALA N :NH3+ 142:sc= 0.0591 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 180:sc= 0.0372 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -2.04! C(o=-2!,f=-5.3!) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 23 HIS : no HD1:sc= -0.0161 X(o=-0.016,f=0) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -5.03! C(o=-5!,f=-13!) USER MOD Single : A 37 LYS NZ :NH3+ 166:sc= -0.0435 (180deg=-0.272) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -7.610 6.408 -11.342 1.00 0.00 N ATOM 2 CA ALA A 1 -8.372 6.190 -10.093 1.00 0.00 C ATOM 3 C ALA A 1 -7.823 7.068 -8.979 1.00 0.00 C ATOM 4 O ALA A 1 -6.633 7.395 -8.971 1.00 0.00 O ATOM 5 CB ALA A 1 -8.319 4.726 -9.679 1.00 0.00 C ATOM 0 H1 ALA A 1 -7.493 5.502 -11.840 1.00 0.00 H new ATOM 0 H2 ALA A 1 -8.126 7.074 -11.952 1.00 0.00 H new ATOM 0 H3 ALA A 1 -6.675 6.801 -11.114 1.00 0.00 H new ATOM 0 HA ALA A 1 -9.412 6.461 -10.276 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -8.886 4.588 -8.758 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -8.751 4.109 -10.467 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -7.282 4.432 -9.515 1.00 0.00 H new ATOM 13 N THR A 2 -8.690 7.452 -8.047 1.00 0.00 N ATOM 14 CA THR A 2 -8.289 8.290 -6.927 1.00 0.00 C ATOM 15 C THR A 2 -7.185 7.606 -6.127 1.00 0.00 C ATOM 16 O THR A 2 -7.298 6.431 -5.772 1.00 0.00 O ATOM 17 CB THR A 2 -9.480 8.583 -5.993 1.00 0.00 C ATOM 18 OG1 THR A 2 -10.622 8.969 -6.766 1.00 0.00 O ATOM 19 CG2 THR A 2 -9.139 9.688 -5.003 1.00 0.00 C ATOM 0 H THR A 2 -9.677 7.194 -8.047 1.00 0.00 H new ATOM 0 HA THR A 2 -7.923 9.232 -7.334 1.00 0.00 H new ATOM 0 HB THR A 2 -9.705 7.674 -5.434 1.00 0.00 H new ATOM 0 HG1 THR A 2 -11.376 9.152 -6.167 1.00 0.00 H new ATOM 0 HG21 THR A 2 -9.996 9.875 -4.356 1.00 0.00 H new ATOM 0 HG22 THR A 2 -8.287 9.383 -4.396 1.00 0.00 H new ATOM 0 HG23 THR A 2 -8.889 10.599 -5.547 1.00 0.00 H new ATOM 27 N CYS A 3 -6.120 8.338 -5.862 1.00 0.00 N ATOM 28 CA CYS A 3 -4.993 7.804 -5.120 1.00 0.00 C ATOM 29 C CYS A 3 -4.184 8.957 -4.547 1.00 0.00 C ATOM 30 O CYS A 3 -4.027 9.993 -5.199 1.00 0.00 O ATOM 31 CB CYS A 3 -4.126 6.937 -6.039 1.00 0.00 C ATOM 32 SG CYS A 3 -3.090 5.713 -5.174 1.00 0.00 S ATOM 0 H CYS A 3 -6.011 9.310 -6.151 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.351 7.179 -4.302 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.775 6.413 -6.740 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.480 7.588 -6.628 1.00 0.00 H new ATOM 37 N ASP A 4 -3.702 8.794 -3.324 1.00 0.00 N ATOM 38 CA ASP A 4 -2.935 9.841 -2.663 1.00 0.00 C ATOM 39 C ASP A 4 -1.698 10.202 -3.478 1.00 0.00 C ATOM 40 O ASP A 4 -0.990 9.332 -3.988 1.00 0.00 O ATOM 41 CB ASP A 4 -2.547 9.428 -1.236 1.00 0.00 C ATOM 42 CG ASP A 4 -1.323 8.534 -1.168 1.00 0.00 C ATOM 43 OD1 ASP A 4 -1.353 7.417 -1.720 1.00 0.00 O ATOM 44 OD2 ASP A 4 -0.322 8.951 -0.544 1.00 0.00 O ATOM 0 H ASP A 4 -3.828 7.948 -2.769 1.00 0.00 H new ATOM 0 HA ASP A 4 -3.568 10.726 -2.594 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -2.363 10.326 -0.646 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -3.389 8.911 -0.776 1.00 0.00 H new ATOM 49 N LEU A 5 -1.459 11.492 -3.623 1.00 0.00 N ATOM 50 CA LEU A 5 -0.327 11.974 -4.395 1.00 0.00 C ATOM 51 C LEU A 5 0.798 12.427 -3.473 1.00 0.00 C ATOM 52 O LEU A 5 1.347 13.521 -3.624 1.00 0.00 O ATOM 53 CB LEU A 5 -0.761 13.115 -5.314 1.00 0.00 C ATOM 54 CG LEU A 5 0.243 13.488 -6.407 1.00 0.00 C ATOM 55 CD1 LEU A 5 0.498 12.304 -7.327 1.00 0.00 C ATOM 56 CD2 LEU A 5 -0.257 14.683 -7.205 1.00 0.00 C ATOM 0 H LEU A 5 -2.035 12.228 -3.215 1.00 0.00 H new ATOM 0 HA LEU A 5 0.046 11.155 -5.010 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -1.704 12.841 -5.787 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.955 13.998 -4.704 1.00 0.00 H new ATOM 0 HG LEU A 5 1.184 13.761 -5.929 1.00 0.00 H new ATOM 0 HD11 LEU A 5 1.214 12.589 -8.097 1.00 0.00 H new ATOM 0 HD12 LEU A 5 0.900 11.473 -6.748 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -0.438 12.000 -7.796 1.00 0.00 H new ATOM 0 HD21 LEU A 5 0.470 14.934 -7.978 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.211 14.436 -7.671 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -0.388 15.536 -6.539 1.00 0.00 H new ATOM 68 N ALA A 6 1.139 11.576 -2.517 1.00 0.00 N ATOM 69 CA ALA A 6 2.207 11.875 -1.572 1.00 0.00 C ATOM 70 C ALA A 6 3.523 12.021 -2.320 1.00 0.00 C ATOM 71 O ALA A 6 4.272 12.976 -2.123 1.00 0.00 O ATOM 72 CB ALA A 6 2.313 10.780 -0.521 1.00 0.00 C ATOM 0 H ALA A 6 0.691 10.671 -2.374 1.00 0.00 H new ATOM 0 HA ALA A 6 1.979 12.812 -1.064 1.00 0.00 H new ATOM 0 HB1 ALA A 6 3.116 11.021 0.176 1.00 0.00 H new ATOM 0 HB2 ALA A 6 1.371 10.705 0.023 1.00 0.00 H new ATOM 0 HB3 ALA A 6 2.528 9.828 -1.007 1.00 0.00 H new ATOM 78 N SER A 7 3.773 11.078 -3.207 1.00 0.00 N ATOM 79 CA SER A 7 4.966 11.085 -4.026 1.00 0.00 C ATOM 80 C SER A 7 4.544 11.080 -5.494 1.00 0.00 C ATOM 81 O SER A 7 3.742 11.921 -5.904 1.00 0.00 O ATOM 82 CB SER A 7 5.840 9.872 -3.683 1.00 0.00 C ATOM 83 OG SER A 7 7.111 9.946 -4.309 1.00 0.00 O ATOM 0 H SER A 7 3.154 10.286 -3.379 1.00 0.00 H new ATOM 0 HA SER A 7 5.560 11.979 -3.834 1.00 0.00 H new ATOM 0 HB2 SER A 7 5.970 9.811 -2.602 1.00 0.00 H new ATOM 0 HB3 SER A 7 5.333 8.959 -3.995 1.00 0.00 H new ATOM 0 HG SER A 7 7.641 9.158 -4.067 1.00 0.00 H new ATOM 89 N PHE A 8 5.064 10.127 -6.264 1.00 0.00 N ATOM 90 CA PHE A 8 4.730 9.988 -7.683 1.00 0.00 C ATOM 91 C PHE A 8 5.125 11.231 -8.475 1.00 0.00 C ATOM 92 O PHE A 8 4.494 11.562 -9.475 1.00 0.00 O ATOM 93 CB PHE A 8 3.229 9.708 -7.871 1.00 0.00 C ATOM 94 CG PHE A 8 2.778 8.334 -7.443 1.00 0.00 C ATOM 95 CD1 PHE A 8 3.306 7.722 -6.316 1.00 0.00 C ATOM 96 CD2 PHE A 8 1.814 7.656 -8.174 1.00 0.00 C ATOM 97 CE1 PHE A 8 2.883 6.464 -5.929 1.00 0.00 C ATOM 98 CE2 PHE A 8 1.387 6.400 -7.790 1.00 0.00 C ATOM 99 CZ PHE A 8 1.921 5.803 -6.667 1.00 0.00 C ATOM 0 H PHE A 8 5.727 9.430 -5.925 1.00 0.00 H new ATOM 0 HA PHE A 8 5.299 9.141 -8.065 1.00 0.00 H new ATOM 0 HB2 PHE A 8 2.663 10.451 -7.309 1.00 0.00 H new ATOM 0 HB3 PHE A 8 2.978 9.845 -8.923 1.00 0.00 H new ATOM 0 HD1 PHE A 8 4.057 8.235 -5.733 1.00 0.00 H new ATOM 0 HD2 PHE A 8 1.392 8.116 -9.055 1.00 0.00 H new ATOM 0 HE1 PHE A 8 3.305 5.999 -5.050 1.00 0.00 H new ATOM 0 HE2 PHE A 8 0.635 5.885 -8.369 1.00 0.00 H new ATOM 0 HZ PHE A 8 1.588 4.821 -6.366 1.00 0.00 H new ATOM 109 N SER A 9 6.180 11.902 -8.035 1.00 0.00 N ATOM 110 CA SER A 9 6.667 13.098 -8.714 1.00 0.00 C ATOM 111 C SER A 9 7.184 12.740 -10.103 1.00 0.00 C ATOM 112 O SER A 9 7.010 13.488 -11.065 1.00 0.00 O ATOM 113 CB SER A 9 7.766 13.752 -7.881 1.00 0.00 C ATOM 114 OG SER A 9 7.318 13.980 -6.556 1.00 0.00 O ATOM 0 H SER A 9 6.717 11.639 -7.209 1.00 0.00 H new ATOM 0 HA SER A 9 5.846 13.806 -8.827 1.00 0.00 H new ATOM 0 HB2 SER A 9 8.649 13.113 -7.867 1.00 0.00 H new ATOM 0 HB3 SER A 9 8.063 14.696 -8.338 1.00 0.00 H new ATOM 0 HG SER A 9 8.035 14.398 -6.035 1.00 0.00 H new ATOM 120 N SER A 10 7.807 11.579 -10.196 1.00 0.00 N ATOM 121 CA SER A 10 8.342 11.081 -11.450 1.00 0.00 C ATOM 122 C SER A 10 8.159 9.571 -11.496 1.00 0.00 C ATOM 123 O SER A 10 9.067 8.820 -11.852 1.00 0.00 O ATOM 124 CB SER A 10 9.818 11.462 -11.590 1.00 0.00 C ATOM 125 OG SER A 10 9.985 12.872 -11.539 1.00 0.00 O ATOM 0 H SER A 10 7.956 10.954 -9.403 1.00 0.00 H new ATOM 0 HA SER A 10 7.807 11.532 -12.286 1.00 0.00 H new ATOM 0 HB2 SER A 10 10.396 10.994 -10.793 1.00 0.00 H new ATOM 0 HB3 SER A 10 10.209 11.079 -12.533 1.00 0.00 H new ATOM 0 HG SER A 10 10.936 13.092 -11.629 1.00 0.00 H new ATOM 131 N GLN A 11 6.964 9.145 -11.108 1.00 0.00 N ATOM 132 CA GLN A 11 6.601 7.735 -11.067 1.00 0.00 C ATOM 133 C GLN A 11 5.088 7.608 -10.934 1.00 0.00 C ATOM 134 O GLN A 11 4.572 6.995 -9.999 1.00 0.00 O ATOM 135 CB GLN A 11 7.312 7.028 -9.903 1.00 0.00 C ATOM 136 CG GLN A 11 7.136 7.722 -8.562 1.00 0.00 C ATOM 137 CD GLN A 11 7.929 7.067 -7.451 1.00 0.00 C ATOM 138 OE1 GLN A 11 7.708 5.905 -7.109 1.00 0.00 O ATOM 139 NE2 GLN A 11 8.859 7.810 -6.878 1.00 0.00 N ATOM 0 H GLN A 11 6.216 9.771 -10.811 1.00 0.00 H new ATOM 0 HA GLN A 11 6.919 7.254 -11.992 1.00 0.00 H new ATOM 0 HB2 GLN A 11 6.935 6.008 -9.826 1.00 0.00 H new ATOM 0 HB3 GLN A 11 8.376 6.959 -10.128 1.00 0.00 H new ATOM 0 HG2 GLN A 11 7.443 8.764 -8.655 1.00 0.00 H new ATOM 0 HG3 GLN A 11 6.079 7.723 -8.295 1.00 0.00 H new ATOM 0 HE21 GLN A 11 9.010 8.769 -7.191 1.00 0.00 H new ATOM 0 HE22 GLN A 11 9.426 7.425 -6.122 1.00 0.00 H new ATOM 148 N TRP A 12 4.383 8.217 -11.871 1.00 0.00 N ATOM 149 CA TRP A 12 2.928 8.204 -11.871 1.00 0.00 C ATOM 150 C TRP A 12 2.396 6.811 -12.187 1.00 0.00 C ATOM 151 O TRP A 12 2.975 6.087 -13.001 1.00 0.00 O ATOM 152 CB TRP A 12 2.384 9.216 -12.887 1.00 0.00 C ATOM 153 CG TRP A 12 2.976 10.589 -12.744 1.00 0.00 C ATOM 154 CD1 TRP A 12 4.197 11.007 -13.191 1.00 0.00 C ATOM 155 CD2 TRP A 12 2.377 11.719 -12.100 1.00 0.00 C ATOM 156 NE1 TRP A 12 4.389 12.328 -12.874 1.00 0.00 N ATOM 157 CE2 TRP A 12 3.288 12.789 -12.203 1.00 0.00 C ATOM 158 CE3 TRP A 12 1.160 11.934 -11.450 1.00 0.00 C ATOM 159 CZ2 TRP A 12 3.018 14.050 -11.680 1.00 0.00 C ATOM 160 CZ3 TRP A 12 0.893 13.187 -10.930 1.00 0.00 C ATOM 161 CH2 TRP A 12 1.818 14.230 -11.049 1.00 0.00 C ATOM 0 H TRP A 12 4.797 8.731 -12.648 1.00 0.00 H new ATOM 0 HA TRP A 12 2.588 8.485 -10.874 1.00 0.00 H new ATOM 0 HB2 TRP A 12 2.580 8.848 -13.894 1.00 0.00 H new ATOM 0 HB3 TRP A 12 1.302 9.283 -12.777 1.00 0.00 H new ATOM 0 HD1 TRP A 12 4.908 10.388 -13.718 1.00 0.00 H new ATOM 0 HE1 TRP A 12 5.218 12.878 -13.101 1.00 0.00 H new ATOM 0 HE3 TRP A 12 0.439 11.135 -11.355 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 3.730 14.857 -11.769 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -0.045 13.363 -10.424 1.00 0.00 H new ATOM 0 HH2 TRP A 12 1.579 15.198 -10.634 1.00 0.00 H new ATOM 172 N VAL A 13 1.287 6.450 -11.543 1.00 0.00 N ATOM 173 CA VAL A 13 0.641 5.157 -11.738 1.00 0.00 C ATOM 174 C VAL A 13 1.622 4.006 -11.486 1.00 0.00 C ATOM 175 O VAL A 13 1.814 3.125 -12.327 1.00 0.00 O ATOM 176 CB VAL A 13 0.023 5.047 -13.151 1.00 0.00 C ATOM 177 CG1 VAL A 13 -0.853 3.805 -13.278 1.00 0.00 C ATOM 178 CG2 VAL A 13 -0.784 6.294 -13.486 1.00 0.00 C ATOM 0 H VAL A 13 0.811 7.050 -10.869 1.00 0.00 H new ATOM 0 HA VAL A 13 -0.167 5.081 -11.010 1.00 0.00 H new ATOM 0 HB VAL A 13 0.844 4.959 -13.862 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -1.273 3.757 -14.283 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -0.252 2.915 -13.093 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -1.662 3.854 -12.549 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -1.210 6.195 -14.485 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -1.588 6.413 -12.759 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -0.133 7.168 -13.454 1.00 0.00 H new ATOM 188 N THR A 14 2.243 4.019 -10.319 1.00 0.00 N ATOM 189 CA THR A 14 3.191 2.982 -9.952 1.00 0.00 C ATOM 190 C THR A 14 2.621 2.101 -8.847 1.00 0.00 C ATOM 191 O THR A 14 1.933 2.588 -7.947 1.00 0.00 O ATOM 192 CB THR A 14 4.535 3.575 -9.491 1.00 0.00 C ATOM 193 OG1 THR A 14 4.308 4.718 -8.654 1.00 0.00 O ATOM 194 CG2 THR A 14 5.396 3.964 -10.683 1.00 0.00 C ATOM 0 H THR A 14 2.107 4.738 -9.608 1.00 0.00 H new ATOM 0 HA THR A 14 3.369 2.380 -10.843 1.00 0.00 H new ATOM 0 HB THR A 14 5.066 2.813 -8.920 1.00 0.00 H new ATOM 0 HG1 THR A 14 4.161 5.509 -9.213 1.00 0.00 H new ATOM 0 HG21 THR A 14 6.340 4.380 -10.330 1.00 0.00 H new ATOM 0 HG22 THR A 14 5.594 3.082 -11.292 1.00 0.00 H new ATOM 0 HG23 THR A 14 4.873 4.709 -11.282 1.00 0.00 H new ATOM 202 N PRO A 15 2.891 0.789 -8.907 1.00 0.00 N ATOM 203 CA PRO A 15 2.404 -0.172 -7.914 1.00 0.00 C ATOM 204 C PRO A 15 3.034 0.031 -6.541 1.00 0.00 C ATOM 205 O PRO A 15 3.569 1.101 -6.240 1.00 0.00 O ATOM 206 CB PRO A 15 2.847 -1.526 -8.459 1.00 0.00 C ATOM 207 CG PRO A 15 3.215 -1.287 -9.884 1.00 0.00 C ATOM 208 CD PRO A 15 3.686 0.134 -9.953 1.00 0.00 C ATOM 0 HA PRO A 15 1.328 -0.070 -7.775 1.00 0.00 H new ATOM 0 HB2 PRO A 15 3.695 -1.916 -7.896 1.00 0.00 H new ATOM 0 HB3 PRO A 15 2.046 -2.261 -8.380 1.00 0.00 H new ATOM 0 HG2 PRO A 15 3.998 -1.974 -10.206 1.00 0.00 H new ATOM 0 HG3 PRO A 15 2.360 -1.448 -10.541 1.00 0.00 H new ATOM 0 HD2 PRO A 15 4.756 0.216 -9.760 1.00 0.00 H new ATOM 0 HD3 PRO A 15 3.505 0.573 -10.934 1.00 0.00 H new ATOM 216 N ASN A 16 2.973 -1.019 -5.717 1.00 0.00 N ATOM 217 CA ASN A 16 3.538 -1.013 -4.364 1.00 0.00 C ATOM 218 C ASN A 16 2.750 -0.096 -3.420 1.00 0.00 C ATOM 219 O ASN A 16 2.740 -0.305 -2.204 1.00 0.00 O ATOM 220 CB ASN A 16 5.025 -0.618 -4.402 1.00 0.00 C ATOM 221 CG ASN A 16 5.695 -0.656 -3.039 1.00 0.00 C ATOM 222 OD1 ASN A 16 5.614 -1.649 -2.316 1.00 0.00 O ATOM 223 ND2 ASN A 16 6.385 0.417 -2.687 1.00 0.00 N ATOM 0 H ASN A 16 2.528 -1.901 -5.971 1.00 0.00 H new ATOM 0 HA ASN A 16 3.458 -2.026 -3.969 1.00 0.00 H new ATOM 0 HB2 ASN A 16 5.554 -1.290 -5.078 1.00 0.00 H new ATOM 0 HB3 ASN A 16 5.116 0.386 -4.815 1.00 0.00 H new ATOM 0 HD21 ASN A 16 6.872 0.439 -1.791 1.00 0.00 H new ATOM 0 HD22 ASN A 16 6.430 1.222 -3.312 1.00 0.00 H new ATOM 230 N ASP A 17 2.108 0.923 -3.990 1.00 0.00 N ATOM 231 CA ASP A 17 1.333 1.895 -3.233 1.00 0.00 C ATOM 232 C ASP A 17 2.238 2.540 -2.200 1.00 0.00 C ATOM 233 O ASP A 17 1.854 2.759 -1.048 1.00 0.00 O ATOM 234 CB ASP A 17 0.114 1.244 -2.574 1.00 0.00 C ATOM 235 CG ASP A 17 -0.898 2.261 -2.069 1.00 0.00 C ATOM 236 OD1 ASP A 17 -0.693 3.477 -2.271 1.00 0.00 O ATOM 237 OD2 ASP A 17 -1.913 1.845 -1.470 1.00 0.00 O ATOM 0 H ASP A 17 2.113 1.095 -4.995 1.00 0.00 H new ATOM 0 HA ASP A 17 0.952 2.660 -3.910 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -0.371 0.582 -3.292 1.00 0.00 H new ATOM 0 HB3 ASP A 17 0.445 0.624 -1.741 1.00 0.00 H new ATOM 242 N SER A 18 3.466 2.811 -2.643 1.00 0.00 N ATOM 243 CA SER A 18 4.504 3.426 -1.816 1.00 0.00 C ATOM 244 C SER A 18 5.030 2.479 -0.726 1.00 0.00 C ATOM 245 O SER A 18 6.238 2.432 -0.481 1.00 0.00 O ATOM 246 CB SER A 18 3.992 4.729 -1.192 1.00 0.00 C ATOM 247 OG SER A 18 5.035 5.439 -0.546 1.00 0.00 O ATOM 0 H SER A 18 3.771 2.608 -3.595 1.00 0.00 H new ATOM 0 HA SER A 18 5.343 3.649 -2.475 1.00 0.00 H new ATOM 0 HB2 SER A 18 3.549 5.355 -1.966 1.00 0.00 H new ATOM 0 HB3 SER A 18 3.203 4.505 -0.474 1.00 0.00 H new ATOM 0 HG SER A 18 4.678 6.266 -0.160 1.00 0.00 H new ATOM 253 N LEU A 19 4.143 1.736 -0.066 1.00 0.00 N ATOM 254 CA LEU A 19 4.572 0.827 0.998 1.00 0.00 C ATOM 255 C LEU A 19 3.537 -0.247 1.327 1.00 0.00 C ATOM 256 O LEU A 19 3.894 -1.311 1.831 1.00 0.00 O ATOM 257 CB LEU A 19 4.891 1.607 2.282 1.00 0.00 C ATOM 258 CG LEU A 19 3.694 2.256 2.991 1.00 0.00 C ATOM 259 CD1 LEU A 19 4.053 2.587 4.430 1.00 0.00 C ATOM 260 CD2 LEU A 19 3.238 3.518 2.270 1.00 0.00 C ATOM 0 H LEU A 19 3.139 1.743 -0.244 1.00 0.00 H new ATOM 0 HA LEU A 19 5.464 0.329 0.619 1.00 0.00 H new ATOM 0 HB2 LEU A 19 5.379 0.930 2.983 1.00 0.00 H new ATOM 0 HB3 LEU A 19 5.611 2.388 2.039 1.00 0.00 H new ATOM 0 HG LEU A 19 2.872 1.541 2.977 1.00 0.00 H new ATOM 0 HD11 LEU A 19 3.196 3.047 4.922 1.00 0.00 H new ATOM 0 HD12 LEU A 19 4.326 1.672 4.956 1.00 0.00 H new ATOM 0 HD13 LEU A 19 4.895 3.280 4.445 1.00 0.00 H new ATOM 0 HD21 LEU A 19 2.389 3.952 2.798 1.00 0.00 H new ATOM 0 HD22 LEU A 19 4.056 4.238 2.244 1.00 0.00 H new ATOM 0 HD23 LEU A 19 2.942 3.268 1.251 1.00 0.00 H new ATOM 272 N CYS A 20 2.264 0.047 1.099 1.00 0.00 N ATOM 273 CA CYS A 20 1.184 -0.891 1.431 1.00 0.00 C ATOM 274 C CYS A 20 1.412 -2.292 0.853 1.00 0.00 C ATOM 275 O CYS A 20 1.012 -3.287 1.465 1.00 0.00 O ATOM 276 CB CYS A 20 -0.170 -0.353 0.974 1.00 0.00 C ATOM 277 SG CYS A 20 -1.580 -1.238 1.713 1.00 0.00 S ATOM 0 H CYS A 20 1.948 0.925 0.686 1.00 0.00 H new ATOM 0 HA CYS A 20 1.187 -0.984 2.517 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.239 0.704 1.230 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.234 -0.423 -0.112 1.00 0.00 H new ATOM 282 N ALA A 21 2.058 -2.377 -0.310 1.00 0.00 N ATOM 283 CA ALA A 21 2.334 -3.669 -0.940 1.00 0.00 C ATOM 284 C ALA A 21 3.129 -4.581 -0.012 1.00 0.00 C ATOM 285 O ALA A 21 2.989 -5.797 -0.078 1.00 0.00 O ATOM 286 CB ALA A 21 3.075 -3.489 -2.249 1.00 0.00 C ATOM 0 H ALA A 21 2.399 -1.571 -0.833 1.00 0.00 H new ATOM 0 HA ALA A 21 1.373 -4.141 -1.145 1.00 0.00 H new ATOM 0 HB1 ALA A 21 3.267 -4.465 -2.695 1.00 0.00 H new ATOM 0 HB2 ALA A 21 2.470 -2.891 -2.930 1.00 0.00 H new ATOM 0 HB3 ALA A 21 4.022 -2.982 -2.064 1.00 0.00 H new ATOM 292 N ALA A 22 3.955 -3.992 0.855 1.00 0.00 N ATOM 293 CA ALA A 22 4.761 -4.766 1.798 1.00 0.00 C ATOM 294 C ALA A 22 3.876 -5.672 2.651 1.00 0.00 C ATOM 295 O ALA A 22 4.211 -6.832 2.898 1.00 0.00 O ATOM 296 CB ALA A 22 5.585 -3.843 2.682 1.00 0.00 C ATOM 0 H ALA A 22 4.083 -2.982 0.923 1.00 0.00 H new ATOM 0 HA ALA A 22 5.443 -5.395 1.225 1.00 0.00 H new ATOM 0 HB1 ALA A 22 6.178 -4.438 3.377 1.00 0.00 H new ATOM 0 HB2 ALA A 22 6.249 -3.242 2.061 1.00 0.00 H new ATOM 0 HB3 ALA A 22 4.920 -3.187 3.243 1.00 0.00 H new ATOM 302 N HIS A 23 2.731 -5.141 3.071 1.00 0.00 N ATOM 303 CA HIS A 23 1.777 -5.901 3.872 1.00 0.00 C ATOM 304 C HIS A 23 1.247 -7.070 3.046 1.00 0.00 C ATOM 305 O HIS A 23 1.071 -8.181 3.544 1.00 0.00 O ATOM 306 CB HIS A 23 0.622 -4.994 4.314 1.00 0.00 C ATOM 307 CG HIS A 23 -0.250 -5.576 5.389 1.00 0.00 C ATOM 308 ND1 HIS A 23 -1.389 -4.949 5.846 1.00 0.00 N ATOM 309 CD2 HIS A 23 -0.139 -6.719 6.111 1.00 0.00 C ATOM 310 CE1 HIS A 23 -1.938 -5.677 6.799 1.00 0.00 C ATOM 311 NE2 HIS A 23 -1.201 -6.754 6.977 1.00 0.00 N ATOM 0 H HIS A 23 2.441 -4.184 2.869 1.00 0.00 H new ATOM 0 HA HIS A 23 2.273 -6.286 4.763 1.00 0.00 H new ATOM 0 HB2 HIS A 23 1.034 -4.050 4.669 1.00 0.00 H new ATOM 0 HB3 HIS A 23 0.004 -4.765 3.446 1.00 0.00 H new ATOM 0 HD2 HIS A 23 0.640 -7.462 6.021 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -2.839 -5.432 7.341 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -1.390 -7.495 7.651 1.00 0.00 H new ATOM 320 N CYS A 24 1.021 -6.797 1.772 1.00 0.00 N ATOM 321 CA CYS A 24 0.537 -7.796 0.834 1.00 0.00 C ATOM 322 C CYS A 24 1.597 -8.871 0.611 1.00 0.00 C ATOM 323 O CYS A 24 1.296 -10.062 0.615 1.00 0.00 O ATOM 324 CB CYS A 24 0.179 -7.112 -0.481 1.00 0.00 C ATOM 325 SG CYS A 24 -1.086 -5.821 -0.284 1.00 0.00 S ATOM 0 H CYS A 24 1.168 -5.876 1.359 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.351 -8.279 1.241 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.078 -6.671 -0.912 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.179 -7.860 -1.188 1.00 0.00 H new ATOM 330 N ILE A 25 2.841 -8.433 0.431 1.00 0.00 N ATOM 331 CA ILE A 25 3.970 -9.335 0.215 1.00 0.00 C ATOM 332 C ILE A 25 4.116 -10.313 1.378 1.00 0.00 C ATOM 333 O ILE A 25 4.461 -11.481 1.181 1.00 0.00 O ATOM 334 CB ILE A 25 5.282 -8.542 0.022 1.00 0.00 C ATOM 335 CG1 ILE A 25 5.173 -7.652 -1.220 1.00 0.00 C ATOM 336 CG2 ILE A 25 6.474 -9.484 -0.098 1.00 0.00 C ATOM 337 CD1 ILE A 25 6.360 -6.737 -1.426 1.00 0.00 C ATOM 0 H ILE A 25 3.095 -7.445 0.431 1.00 0.00 H new ATOM 0 HA ILE A 25 3.771 -9.902 -0.694 1.00 0.00 H new ATOM 0 HB ILE A 25 5.440 -7.912 0.897 1.00 0.00 H new ATOM 0 HG12 ILE A 25 5.058 -8.285 -2.100 1.00 0.00 H new ATOM 0 HG13 ILE A 25 4.270 -7.047 -1.143 1.00 0.00 H new ATOM 0 HG21 ILE A 25 7.386 -8.902 -0.233 1.00 0.00 H new ATOM 0 HG22 ILE A 25 6.557 -10.083 0.809 1.00 0.00 H new ATOM 0 HG23 ILE A 25 6.333 -10.142 -0.956 1.00 0.00 H new ATOM 0 HD11 ILE A 25 6.207 -6.140 -2.325 1.00 0.00 H new ATOM 0 HD12 ILE A 25 6.464 -6.077 -0.565 1.00 0.00 H new ATOM 0 HD13 ILE A 25 7.265 -7.334 -1.537 1.00 0.00 H new ATOM 349 N ALA A 26 3.822 -9.838 2.585 1.00 0.00 N ATOM 350 CA ALA A 26 3.893 -10.673 3.777 1.00 0.00 C ATOM 351 C ALA A 26 2.975 -11.883 3.622 1.00 0.00 C ATOM 352 O ALA A 26 3.327 -13.003 3.989 1.00 0.00 O ATOM 353 CB ALA A 26 3.514 -9.870 5.012 1.00 0.00 C ATOM 0 H ALA A 26 3.532 -8.876 2.762 1.00 0.00 H new ATOM 0 HA ALA A 26 4.917 -11.024 3.900 1.00 0.00 H new ATOM 0 HB1 ALA A 26 3.572 -10.509 5.893 1.00 0.00 H new ATOM 0 HB2 ALA A 26 4.201 -9.031 5.126 1.00 0.00 H new ATOM 0 HB3 ALA A 26 2.497 -9.494 4.903 1.00 0.00 H new ATOM 359 N ARG A 27 1.803 -11.645 3.044 1.00 0.00 N ATOM 360 CA ARG A 27 0.833 -12.706 2.804 1.00 0.00 C ATOM 361 C ARG A 27 1.024 -13.302 1.407 1.00 0.00 C ATOM 362 O ARG A 27 0.154 -14.007 0.889 1.00 0.00 O ATOM 363 CB ARG A 27 -0.587 -12.166 2.976 1.00 0.00 C ATOM 364 CG ARG A 27 -0.895 -11.707 4.391 1.00 0.00 C ATOM 365 CD ARG A 27 -0.900 -12.877 5.362 1.00 0.00 C ATOM 366 NE ARG A 27 -1.088 -12.449 6.747 1.00 0.00 N ATOM 367 CZ ARG A 27 -2.234 -11.979 7.247 1.00 0.00 C ATOM 368 NH1 ARG A 27 -3.313 -11.858 6.480 1.00 0.00 N ATOM 369 NH2 ARG A 27 -2.293 -11.620 8.522 1.00 0.00 N ATOM 0 H ARG A 27 1.501 -10.722 2.732 1.00 0.00 H new ATOM 0 HA ARG A 27 0.992 -13.500 3.533 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -0.735 -11.331 2.292 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -1.299 -12.941 2.691 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -0.154 -10.973 4.707 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -1.865 -11.210 4.412 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -1.695 -13.570 5.087 1.00 0.00 H new ATOM 0 HD3 ARG A 27 0.041 -13.421 5.277 1.00 0.00 H new ATOM 0 HE ARG A 27 -0.288 -12.514 7.376 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -3.272 -12.126 5.497 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -4.182 -11.498 6.875 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -1.467 -11.704 9.114 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -3.165 -11.260 8.911 1.00 0.00 H new ATOM 383 N ARG A 28 2.188 -13.021 0.828 1.00 0.00 N ATOM 384 CA ARG A 28 2.582 -13.509 -0.494 1.00 0.00 C ATOM 385 C ARG A 28 1.717 -12.971 -1.632 1.00 0.00 C ATOM 386 O ARG A 28 1.505 -13.656 -2.635 1.00 0.00 O ATOM 387 CB ARG A 28 2.619 -15.040 -0.523 1.00 0.00 C ATOM 388 CG ARG A 28 3.803 -15.630 0.229 1.00 0.00 C ATOM 389 CD ARG A 28 5.123 -15.286 -0.449 1.00 0.00 C ATOM 390 NE ARG A 28 6.278 -15.751 0.315 1.00 0.00 N ATOM 391 CZ ARG A 28 6.679 -15.223 1.474 1.00 0.00 C ATOM 392 NH1 ARG A 28 6.045 -14.174 1.993 1.00 0.00 N ATOM 393 NH2 ARG A 28 7.731 -15.734 2.097 1.00 0.00 N ATOM 0 H ARG A 28 2.898 -12.437 1.271 1.00 0.00 H new ATOM 0 HA ARG A 28 3.586 -13.121 -0.667 1.00 0.00 H new ATOM 0 HB2 ARG A 28 1.695 -15.427 -0.092 1.00 0.00 H new ATOM 0 HB3 ARG A 28 2.652 -15.376 -1.559 1.00 0.00 H new ATOM 0 HG2 ARG A 28 3.809 -15.254 1.252 1.00 0.00 H new ATOM 0 HG3 ARG A 28 3.695 -16.713 0.288 1.00 0.00 H new ATOM 0 HD2 ARG A 28 5.145 -15.732 -1.443 1.00 0.00 H new ATOM 0 HD3 ARG A 28 5.190 -14.206 -0.582 1.00 0.00 H new ATOM 0 HE ARG A 28 6.815 -16.532 -0.063 1.00 0.00 H new ATOM 0 HH11 ARG A 28 5.247 -13.768 1.505 1.00 0.00 H new ATOM 0 HH12 ARG A 28 6.357 -13.776 2.879 1.00 0.00 H new ATOM 0 HH21 ARG A 28 8.229 -16.526 1.691 1.00 0.00 H new ATOM 0 HH22 ARG A 28 8.043 -15.335 2.983 1.00 0.00 H new ATOM 407 N TYR A 29 1.276 -11.729 -1.511 1.00 0.00 N ATOM 408 CA TYR A 29 0.501 -11.092 -2.569 1.00 0.00 C ATOM 409 C TYR A 29 1.436 -10.228 -3.401 1.00 0.00 C ATOM 410 O TYR A 29 2.464 -9.769 -2.900 1.00 0.00 O ATOM 411 CB TYR A 29 -0.641 -10.229 -2.022 1.00 0.00 C ATOM 412 CG TYR A 29 -1.776 -11.007 -1.394 1.00 0.00 C ATOM 413 CD1 TYR A 29 -1.625 -11.627 -0.165 1.00 0.00 C ATOM 414 CD2 TYR A 29 -3.003 -11.116 -2.035 1.00 0.00 C ATOM 415 CE1 TYR A 29 -2.663 -12.335 0.408 1.00 0.00 C ATOM 416 CE2 TYR A 29 -4.046 -11.820 -1.468 1.00 0.00 C ATOM 417 CZ TYR A 29 -3.869 -12.428 -0.245 1.00 0.00 C ATOM 418 OH TYR A 29 -4.902 -13.133 0.328 1.00 0.00 O ATOM 0 H TYR A 29 1.440 -11.141 -0.694 1.00 0.00 H new ATOM 0 HA TYR A 29 0.048 -11.877 -3.174 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -0.235 -9.542 -1.280 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -1.040 -9.622 -2.834 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -0.680 -11.556 0.354 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -3.144 -10.641 -2.995 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -2.528 -12.814 1.366 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -4.994 -11.894 -1.980 1.00 0.00 H new ATOM 0 HH TYR A 29 -5.685 -13.102 -0.260 1.00 0.00 H new ATOM 428 N ARG A 30 1.089 -10.013 -4.659 1.00 0.00 N ATOM 429 CA ARG A 30 1.914 -9.203 -5.554 1.00 0.00 C ATOM 430 C ARG A 30 2.003 -7.764 -5.054 1.00 0.00 C ATOM 431 O ARG A 30 3.077 -7.162 -5.028 1.00 0.00 O ATOM 432 CB ARG A 30 1.346 -9.225 -6.972 1.00 0.00 C ATOM 433 CG ARG A 30 1.317 -10.610 -7.594 1.00 0.00 C ATOM 434 CD ARG A 30 0.727 -10.576 -8.992 1.00 0.00 C ATOM 435 NE ARG A 30 1.548 -9.802 -9.924 1.00 0.00 N ATOM 436 CZ ARG A 30 1.167 -9.490 -11.164 1.00 0.00 C ATOM 437 NH1 ARG A 30 -0.041 -9.836 -11.593 1.00 0.00 N ATOM 438 NH2 ARG A 30 1.982 -8.812 -11.966 1.00 0.00 N ATOM 0 H ARG A 30 0.242 -10.386 -5.088 1.00 0.00 H new ATOM 0 HA ARG A 30 2.916 -9.631 -5.567 1.00 0.00 H new ATOM 0 HB2 ARG A 30 0.333 -8.822 -6.955 1.00 0.00 H new ATOM 0 HB3 ARG A 30 1.941 -8.565 -7.603 1.00 0.00 H new ATOM 0 HG2 ARG A 30 2.329 -11.014 -7.634 1.00 0.00 H new ATOM 0 HG3 ARG A 30 0.731 -11.281 -6.966 1.00 0.00 H new ATOM 0 HD2 ARG A 30 0.622 -11.595 -9.364 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -0.274 -10.147 -8.951 1.00 0.00 H new ATOM 0 HE ARG A 30 2.464 -9.483 -9.608 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -0.677 -10.340 -10.975 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -0.333 -9.598 -12.541 1.00 0.00 H new ATOM 0 HH21 ARG A 30 2.904 -8.528 -11.634 1.00 0.00 H new ATOM 0 HH22 ARG A 30 1.686 -8.576 -12.913 1.00 0.00 H new ATOM 452 N GLY A 31 0.864 -7.227 -4.653 1.00 0.00 N ATOM 453 CA GLY A 31 0.807 -5.873 -4.148 1.00 0.00 C ATOM 454 C GLY A 31 -0.621 -5.449 -3.926 1.00 0.00 C ATOM 455 O GLY A 31 -1.451 -6.277 -3.563 1.00 0.00 O ATOM 0 H GLY A 31 -0.033 -7.712 -4.669 1.00 0.00 H new ATOM 0 HA2 GLY A 31 1.362 -5.805 -3.212 1.00 0.00 H new ATOM 0 HA3 GLY A 31 1.288 -5.195 -4.854 1.00 0.00 H new ATOM 459 N GLY A 32 -0.926 -4.183 -4.157 1.00 0.00 N ATOM 460 CA GLY A 32 -2.288 -3.728 -3.972 1.00 0.00 C ATOM 461 C GLY A 32 -2.426 -2.224 -3.997 1.00 0.00 C ATOM 462 O GLY A 32 -3.111 -1.648 -3.152 1.00 0.00 O ATOM 0 H GLY A 32 -0.265 -3.470 -4.465 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -2.916 -4.156 -4.754 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -2.663 -4.104 -3.020 1.00 0.00 H new ATOM 466 N TYR A 33 -1.790 -1.585 -4.968 1.00 0.00 N ATOM 467 CA TYR A 33 -1.863 -0.137 -5.094 1.00 0.00 C ATOM 468 C TYR A 33 -3.290 0.299 -5.419 1.00 0.00 C ATOM 469 O TYR A 33 -3.908 -0.262 -6.326 1.00 0.00 O ATOM 470 CB TYR A 33 -0.875 0.361 -6.159 1.00 0.00 C ATOM 471 CG TYR A 33 -1.137 -0.146 -7.563 1.00 0.00 C ATOM 472 CD1 TYR A 33 -0.781 -1.435 -7.933 1.00 0.00 C ATOM 473 CD2 TYR A 33 -1.735 0.667 -8.519 1.00 0.00 C ATOM 474 CE1 TYR A 33 -1.011 -1.902 -9.211 1.00 0.00 C ATOM 475 CE2 TYR A 33 -1.967 0.207 -9.802 1.00 0.00 C ATOM 476 CZ TYR A 33 -1.602 -1.079 -10.142 1.00 0.00 C ATOM 477 OH TYR A 33 -1.829 -1.545 -11.415 1.00 0.00 O ATOM 0 H TYR A 33 -1.220 -2.044 -5.678 1.00 0.00 H new ATOM 0 HA TYR A 33 -1.583 0.311 -4.141 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -0.897 1.451 -6.172 1.00 0.00 H new ATOM 0 HB3 TYR A 33 0.132 0.066 -5.865 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -0.315 -2.085 -7.207 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -2.023 1.674 -8.255 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -0.728 -2.909 -9.479 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -2.431 0.851 -10.534 1.00 0.00 H new ATOM 0 HH TYR A 33 -2.254 -0.842 -11.950 1.00 0.00 H new ATOM 487 N CYS A 34 -3.777 1.285 -4.644 1.00 0.00 N ATOM 488 CA CYS A 34 -5.134 1.869 -4.754 1.00 0.00 C ATOM 489 C CYS A 34 -5.974 1.273 -5.884 1.00 0.00 C ATOM 490 O CYS A 34 -5.826 1.639 -7.053 1.00 0.00 O ATOM 491 CB CYS A 34 -5.029 3.390 -4.908 1.00 0.00 C ATOM 492 SG CYS A 34 -3.666 3.942 -5.988 1.00 0.00 S ATOM 0 H CYS A 34 -3.224 1.713 -3.901 1.00 0.00 H new ATOM 0 HA CYS A 34 -5.658 1.618 -3.832 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -5.970 3.769 -5.307 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -4.899 3.835 -3.922 1.00 0.00 H new ATOM 497 N ASN A 35 -6.839 0.330 -5.522 1.00 0.00 N ATOM 498 CA ASN A 35 -7.691 -0.352 -6.494 1.00 0.00 C ATOM 499 C ASN A 35 -8.902 0.493 -6.890 1.00 0.00 C ATOM 500 O ASN A 35 -8.885 1.719 -6.776 1.00 0.00 O ATOM 501 CB ASN A 35 -8.161 -1.696 -5.933 1.00 0.00 C ATOM 502 CG ASN A 35 -7.061 -2.742 -5.836 1.00 0.00 C ATOM 503 OD1 ASN A 35 -7.333 -3.901 -5.534 1.00 0.00 O ATOM 504 ND2 ASN A 35 -5.817 -2.348 -6.077 1.00 0.00 N ATOM 0 H ASN A 35 -6.969 0.019 -4.559 1.00 0.00 H new ATOM 0 HA ASN A 35 -7.092 -0.516 -7.390 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -8.585 -1.536 -4.942 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -8.961 -2.082 -6.564 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -5.049 -3.016 -6.014 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -5.629 -1.377 -6.325 1.00 0.00 H new ATOM 511 N GLY A 36 -9.954 -0.183 -7.354 1.00 0.00 N ATOM 512 CA GLY A 36 -11.169 0.494 -7.772 1.00 0.00 C ATOM 513 C GLY A 36 -11.817 1.283 -6.654 1.00 0.00 C ATOM 514 O GLY A 36 -12.309 2.391 -6.872 1.00 0.00 O ATOM 0 H GLY A 36 -9.983 -1.198 -7.447 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -10.939 1.166 -8.598 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -11.878 -0.243 -8.149 1.00 0.00 H new ATOM 518 N LYS A 37 -11.809 0.718 -5.452 1.00 0.00 N ATOM 519 CA LYS A 37 -12.391 1.371 -4.281 1.00 0.00 C ATOM 520 C LYS A 37 -11.492 2.522 -3.807 1.00 0.00 C ATOM 521 O LYS A 37 -11.762 3.166 -2.791 1.00 0.00 O ATOM 522 CB LYS A 37 -12.589 0.335 -3.163 1.00 0.00 C ATOM 523 CG LYS A 37 -13.287 0.861 -1.917 1.00 0.00 C ATOM 524 CD LYS A 37 -14.692 1.357 -2.213 1.00 0.00 C ATOM 525 CE LYS A 37 -15.376 1.867 -0.954 1.00 0.00 C ATOM 526 NZ LYS A 37 -14.636 3.002 -0.341 1.00 0.00 N ATOM 0 H LYS A 37 -11.403 -0.198 -5.260 1.00 0.00 H new ATOM 0 HA LYS A 37 -13.360 1.792 -4.547 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -13.166 -0.500 -3.560 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -11.614 -0.059 -2.876 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -13.333 0.071 -1.167 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -12.699 1.673 -1.489 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -14.649 2.155 -2.955 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -15.281 0.549 -2.647 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -16.391 2.183 -1.195 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -15.458 1.055 -0.231 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -15.241 3.471 0.363 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -13.777 2.646 0.124 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -14.372 3.684 -1.080 1.00 0.00 H new ATOM 540 N ARG A 38 -10.424 2.771 -4.565 1.00 0.00 N ATOM 541 CA ARG A 38 -9.465 3.829 -4.262 1.00 0.00 C ATOM 542 C ARG A 38 -8.826 3.584 -2.904 1.00 0.00 C ATOM 543 O ARG A 38 -8.570 4.507 -2.132 1.00 0.00 O ATOM 544 CB ARG A 38 -10.132 5.205 -4.316 1.00 0.00 C ATOM 545 CG ARG A 38 -10.772 5.507 -5.661 1.00 0.00 C ATOM 546 CD ARG A 38 -12.277 5.656 -5.539 1.00 0.00 C ATOM 547 NE ARG A 38 -12.649 6.873 -4.818 1.00 0.00 N ATOM 548 CZ ARG A 38 -13.904 7.228 -4.547 1.00 0.00 C ATOM 549 NH1 ARG A 38 -14.920 6.452 -4.908 1.00 0.00 N ATOM 550 NH2 ARG A 38 -14.145 8.366 -3.910 1.00 0.00 N ATOM 0 H ARG A 38 -10.201 2.242 -5.408 1.00 0.00 H new ATOM 0 HA ARG A 38 -8.681 3.813 -5.019 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -10.893 5.264 -3.537 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -9.389 5.971 -4.094 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -10.346 6.423 -6.070 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -10.540 4.706 -6.364 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -12.722 5.674 -6.534 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -12.687 4.788 -5.022 1.00 0.00 H new ATOM 0 HE ARG A 38 -11.900 7.489 -4.503 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -14.743 5.575 -5.398 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -15.877 6.733 -4.696 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -13.370 8.967 -3.629 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -15.105 8.640 -3.701 1.00 0.00 H new ATOM 564 N VAL A 39 -8.581 2.317 -2.624 1.00 0.00 N ATOM 565 CA VAL A 39 -7.986 1.899 -1.376 1.00 0.00 C ATOM 566 C VAL A 39 -7.046 0.729 -1.632 1.00 0.00 C ATOM 567 O VAL A 39 -7.212 -0.002 -2.615 1.00 0.00 O ATOM 568 CB VAL A 39 -9.077 1.498 -0.360 1.00 0.00 C ATOM 569 CG1 VAL A 39 -9.729 0.175 -0.736 1.00 0.00 C ATOM 570 CG2 VAL A 39 -8.520 1.451 1.055 1.00 0.00 C ATOM 0 H VAL A 39 -8.791 1.549 -3.261 1.00 0.00 H new ATOM 0 HA VAL A 39 -7.422 2.731 -0.955 1.00 0.00 H new ATOM 0 HB VAL A 39 -9.850 2.266 -0.390 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -10.492 -0.077 0.001 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -10.190 0.263 -1.720 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -8.973 -0.610 -0.758 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -9.311 1.166 1.748 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -7.713 0.720 1.104 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -8.136 2.434 1.328 1.00 0.00 H new ATOM 580 N CYS A 40 -6.057 0.569 -0.772 1.00 0.00 N ATOM 581 CA CYS A 40 -5.089 -0.504 -0.913 1.00 0.00 C ATOM 582 C CYS A 40 -5.759 -1.860 -0.718 1.00 0.00 C ATOM 583 O CYS A 40 -6.354 -2.130 0.329 1.00 0.00 O ATOM 584 CB CYS A 40 -3.957 -0.324 0.095 1.00 0.00 C ATOM 585 SG CYS A 40 -2.756 -1.694 0.129 1.00 0.00 S ATOM 0 H CYS A 40 -5.902 1.172 0.036 1.00 0.00 H new ATOM 0 HA CYS A 40 -4.674 -0.467 -1.920 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -3.428 0.602 -0.132 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -4.387 -0.209 1.090 1.00 0.00 H new ATOM 590 N VAL A 41 -5.651 -2.708 -1.728 1.00 0.00 N ATOM 591 CA VAL A 41 -6.228 -4.043 -1.684 1.00 0.00 C ATOM 592 C VAL A 41 -5.226 -5.039 -2.238 1.00 0.00 C ATOM 593 O VAL A 41 -4.869 -4.973 -3.413 1.00 0.00 O ATOM 594 CB VAL A 41 -7.535 -4.142 -2.505 1.00 0.00 C ATOM 595 CG1 VAL A 41 -8.109 -5.550 -2.443 1.00 0.00 C ATOM 596 CG2 VAL A 41 -8.563 -3.127 -2.029 1.00 0.00 C ATOM 0 H VAL A 41 -5.164 -2.492 -2.598 1.00 0.00 H new ATOM 0 HA VAL A 41 -6.466 -4.265 -0.644 1.00 0.00 H new ATOM 0 HB VAL A 41 -7.291 -3.914 -3.543 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -9.028 -5.594 -3.028 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -7.385 -6.256 -2.850 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -8.326 -5.809 -1.407 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -9.471 -3.221 -2.625 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -8.797 -3.311 -0.980 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -8.159 -2.121 -2.140 1.00 0.00 H new ATOM 606 N CYS A 42 -4.765 -5.946 -1.389 1.00 0.00 N ATOM 607 CA CYS A 42 -3.788 -6.944 -1.797 1.00 0.00 C ATOM 608 C CYS A 42 -4.344 -7.826 -2.905 1.00 0.00 C ATOM 609 O CYS A 42 -5.350 -8.514 -2.726 1.00 0.00 O ATOM 610 CB CYS A 42 -3.349 -7.779 -0.596 1.00 0.00 C ATOM 611 SG CYS A 42 -2.557 -6.796 0.713 1.00 0.00 S ATOM 0 H CYS A 42 -5.052 -6.011 -0.412 1.00 0.00 H new ATOM 0 HA CYS A 42 -2.912 -6.429 -2.193 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -4.217 -8.291 -0.181 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -2.655 -8.550 -0.932 1.00 0.00 H new ATOM 616 N ARG A 43 -3.685 -7.780 -4.052 1.00 0.00 N ATOM 617 CA ARG A 43 -4.094 -8.549 -5.213 1.00 0.00 C ATOM 618 C ARG A 43 -3.447 -9.922 -5.200 1.00 0.00 C ATOM 619 O ARG A 43 -2.232 -10.002 -4.930 1.00 0.00 O ATOM 620 CB ARG A 43 -3.714 -7.814 -6.502 1.00 0.00 C ATOM 621 CG ARG A 43 -4.243 -6.390 -6.585 1.00 0.00 C ATOM 622 CD ARG A 43 -5.727 -6.317 -6.267 1.00 0.00 C ATOM 623 NE ARG A 43 -6.521 -7.278 -7.031 1.00 0.00 N ATOM 624 CZ ARG A 43 -7.851 -7.299 -7.032 1.00 0.00 C ATOM 625 NH1 ARG A 43 -8.534 -6.350 -6.398 1.00 0.00 N ATOM 626 NH2 ARG A 43 -8.497 -8.254 -7.688 1.00 0.00 N ATOM 627 OXT ARG A 43 -4.155 -10.917 -5.469 1.00 0.00 O ATOM 0 H ARG A 43 -2.853 -7.209 -4.203 1.00 0.00 H new ATOM 0 HA ARG A 43 -5.177 -8.668 -5.176 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -2.628 -7.792 -6.588 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -4.090 -8.380 -7.354 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -3.691 -5.757 -5.890 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -4.066 -5.995 -7.585 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -5.874 -6.497 -5.202 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -6.088 -5.310 -6.473 1.00 0.00 H new ATOM 0 HE ARG A 43 -6.028 -7.971 -7.594 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -8.038 -5.604 -5.910 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -9.554 -6.368 -6.400 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -7.974 -8.971 -8.191 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -9.517 -8.271 -7.690 1.00 0.00 H new TER 641 ARG A 43