USER MOD reduce.3.24.130724 H: found=0, std=0, add=314, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 314 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 31 TYR OH : rot 102:sc= -0.573! USER MOD Set 1.2: A 47 GLN :FLIP amide:sc= -3.16! F(o=-6.2,f=-3.7!) USER MOD Single : A 7 THR OG1 : rot 48:sc= 0.298 USER MOD Single : A 10 THR OG1 : rot -59:sc= 1.07 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc=-0.00153 X(o=-0.0015,f=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 86:sc= 1.22 USER MOD Single : A 24 THR OG1 : rot 49:sc= 0.286 USER MOD Single : A 25 THR OG1 : rot -122:sc= 1.22 USER MOD Single : A 28 GLN : amide:sc= -0.354 K(o=-0.35,f=-2.2!) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 100:sc= 1.03 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 44 GLN :FLIP amide:sc= -0.208 F(o=-0.9,f=-0.21) USER MOD Single : A 48 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 49 SER OG : rot -130:sc= -0.252 USER MOD Single : A 51 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 15 N PRO A 2 7.379 -4.949 0.076 1.00 0.00 N ATOM 16 CA PRO A 2 5.957 -5.162 0.284 1.00 0.00 C ATOM 17 C PRO A 2 5.604 -6.648 0.182 1.00 0.00 C ATOM 18 O PRO A 2 4.440 -7.023 0.310 1.00 0.00 O ATOM 19 CB PRO A 2 5.273 -4.315 -0.776 1.00 0.00 C ATOM 20 CG PRO A 2 6.332 -4.027 -1.827 1.00 0.00 C ATOM 21 CD PRO A 2 7.685 -4.387 -1.236 1.00 0.00 C ATOM 0 HA PRO A 2 5.629 -4.869 1.281 1.00 0.00 H new ATOM 0 HB2 PRO A 2 4.425 -4.844 -1.211 1.00 0.00 H new ATOM 0 HB3 PRO A 2 4.886 -3.390 -0.347 1.00 0.00 H new ATOM 0 HG2 PRO A 2 6.143 -4.609 -2.729 1.00 0.00 H new ATOM 0 HG3 PRO A 2 6.309 -2.976 -2.115 1.00 0.00 H new ATOM 0 HD2 PRO A 2 8.212 -5.107 -1.862 1.00 0.00 H new ATOM 0 HD3 PRO A 2 8.326 -3.510 -1.151 1.00 0.00 H new ATOM 29 N GLU A 3 6.631 -7.452 -0.048 1.00 0.00 N ATOM 30 CA GLU A 3 6.444 -8.888 -0.169 1.00 0.00 C ATOM 31 C GLU A 3 5.835 -9.455 1.115 1.00 0.00 C ATOM 32 O GLU A 3 4.988 -10.345 1.064 1.00 0.00 O ATOM 33 CB GLU A 3 7.763 -9.587 -0.505 1.00 0.00 C ATOM 34 CG GLU A 3 8.852 -9.215 0.503 1.00 0.00 C ATOM 35 CD GLU A 3 10.056 -10.151 0.380 1.00 0.00 C ATOM 36 OE1 GLU A 3 10.685 -10.128 -0.700 1.00 0.00 O ATOM 37 OE2 GLU A 3 10.320 -10.869 1.369 1.00 0.00 O ATOM 0 H GLU A 3 7.595 -7.137 -0.154 1.00 0.00 H new ATOM 0 HA GLU A 3 5.752 -9.076 -0.990 1.00 0.00 H new ATOM 0 HB2 GLU A 3 7.617 -10.667 -0.506 1.00 0.00 H new ATOM 0 HB3 GLU A 3 8.081 -9.308 -1.509 1.00 0.00 H new ATOM 0 HG2 GLU A 3 9.169 -8.185 0.338 1.00 0.00 H new ATOM 0 HG3 GLU A 3 8.449 -9.266 1.514 1.00 0.00 H new ATOM 44 N ASP A 4 6.290 -8.915 2.236 1.00 0.00 N ATOM 45 CA ASP A 4 5.801 -9.355 3.531 1.00 0.00 C ATOM 46 C ASP A 4 4.447 -8.700 3.810 1.00 0.00 C ATOM 47 O ASP A 4 3.590 -9.291 4.465 1.00 0.00 O ATOM 48 CB ASP A 4 6.762 -8.949 4.650 1.00 0.00 C ATOM 49 CG ASP A 4 8.242 -8.941 4.261 1.00 0.00 C ATOM 50 OD1 ASP A 4 8.773 -10.048 4.029 1.00 0.00 O ATOM 51 OD2 ASP A 4 8.807 -7.828 4.204 1.00 0.00 O ATOM 0 H ASP A 4 6.992 -8.176 2.274 1.00 0.00 H new ATOM 0 HA ASP A 4 5.714 -10.441 3.507 1.00 0.00 H new ATOM 0 HB2 ASP A 4 6.488 -7.954 5.000 1.00 0.00 H new ATOM 0 HB3 ASP A 4 6.626 -9.630 5.490 1.00 0.00 H new ATOM 56 N TRP A 5 4.296 -7.487 3.298 1.00 0.00 N ATOM 57 CA TRP A 5 3.061 -6.745 3.483 1.00 0.00 C ATOM 58 C TRP A 5 2.262 -6.824 2.181 1.00 0.00 C ATOM 59 O TRP A 5 2.425 -7.764 1.405 1.00 0.00 O ATOM 60 CB TRP A 5 3.346 -5.307 3.923 1.00 0.00 C ATOM 61 CG TRP A 5 4.786 -5.070 4.381 1.00 0.00 C ATOM 62 CD1 TRP A 5 5.456 -5.700 5.356 1.00 0.00 C ATOM 63 CD2 TRP A 5 5.713 -4.106 3.840 1.00 0.00 C ATOM 64 NE1 TRP A 5 6.741 -5.214 5.482 1.00 0.00 N ATOM 65 CE2 TRP A 5 6.903 -4.214 4.531 1.00 0.00 C ATOM 66 CE3 TRP A 5 5.551 -3.173 2.800 1.00 0.00 C ATOM 67 CZ2 TRP A 5 8.023 -3.419 4.258 1.00 0.00 C ATOM 68 CZ3 TRP A 5 6.680 -2.386 2.540 1.00 0.00 C ATOM 69 CH2 TRP A 5 7.885 -2.482 3.226 1.00 0.00 C ATOM 0 H TRP A 5 5.009 -7.000 2.755 1.00 0.00 H new ATOM 0 HA TRP A 5 2.465 -7.182 4.284 1.00 0.00 H new ATOM 0 HB2 TRP A 5 3.124 -4.634 3.095 1.00 0.00 H new ATOM 0 HB3 TRP A 5 2.669 -5.046 4.737 1.00 0.00 H new ATOM 0 HD1 TRP A 5 5.042 -6.489 5.966 1.00 0.00 H new ATOM 0 HE1 TRP A 5 7.443 -5.531 6.151 1.00 0.00 H new ATOM 0 HE3 TRP A 5 4.629 -3.072 2.246 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 8.944 -3.523 4.813 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 6.609 -1.653 1.750 1.00 0.00 H new ATOM 0 HH2 TRP A 5 8.711 -1.837 2.965 1.00 0.00 H new ATOM 80 N PHE A 6 1.415 -5.825 1.982 1.00 0.00 N ATOM 81 CA PHE A 6 0.590 -5.769 0.787 1.00 0.00 C ATOM 82 C PHE A 6 -0.283 -7.020 0.665 1.00 0.00 C ATOM 83 O PHE A 6 0.232 -8.135 0.588 1.00 0.00 O ATOM 84 CB PHE A 6 1.540 -5.706 -0.410 1.00 0.00 C ATOM 85 CG PHE A 6 0.866 -5.983 -1.755 1.00 0.00 C ATOM 86 CD1 PHE A 6 -0.165 -5.201 -2.173 1.00 0.00 C ATOM 87 CD2 PHE A 6 1.298 -7.012 -2.533 1.00 0.00 C ATOM 88 CE1 PHE A 6 -0.791 -5.459 -3.422 1.00 0.00 C ATOM 89 CE2 PHE A 6 0.672 -7.269 -3.782 1.00 0.00 C ATOM 90 CZ PHE A 6 -0.359 -6.487 -4.199 1.00 0.00 C ATOM 0 H PHE A 6 1.282 -5.047 2.629 1.00 0.00 H new ATOM 0 HA PHE A 6 -0.068 -4.901 0.830 1.00 0.00 H new ATOM 0 HB2 PHE A 6 2.001 -4.719 -0.443 1.00 0.00 H new ATOM 0 HB3 PHE A 6 2.343 -6.428 -0.262 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -0.508 -4.384 -1.556 1.00 0.00 H new ATOM 0 HD2 PHE A 6 2.117 -7.633 -2.201 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -1.610 -4.838 -3.754 1.00 0.00 H new ATOM 0 HE2 PHE A 6 1.015 -8.085 -4.400 1.00 0.00 H new ATOM 0 HZ PHE A 6 -0.835 -6.683 -5.148 1.00 0.00 H new ATOM 100 N THR A 7 -1.588 -6.794 0.651 1.00 0.00 N ATOM 101 CA THR A 7 -2.537 -7.888 0.539 1.00 0.00 C ATOM 102 C THR A 7 -3.274 -7.821 -0.799 1.00 0.00 C ATOM 103 O THR A 7 -4.280 -7.125 -0.924 1.00 0.00 O ATOM 104 CB THR A 7 -3.470 -7.831 1.750 1.00 0.00 C ATOM 105 OG1 THR A 7 -3.867 -6.464 1.818 1.00 0.00 O ATOM 106 CG2 THR A 7 -2.732 -8.069 3.070 1.00 0.00 C ATOM 0 H THR A 7 -2.011 -5.868 0.715 1.00 0.00 H new ATOM 0 HA THR A 7 -2.030 -8.853 0.546 1.00 0.00 H new ATOM 0 HB THR A 7 -4.259 -8.574 1.635 1.00 0.00 H new ATOM 0 HG1 THR A 7 -4.154 -6.162 0.931 1.00 0.00 H new ATOM 0 HG21 THR A 7 -3.440 -8.018 3.897 1.00 0.00 H new ATOM 0 HG22 THR A 7 -2.264 -9.053 3.053 1.00 0.00 H new ATOM 0 HG23 THR A 7 -1.965 -7.305 3.201 1.00 0.00 H new ATOM 114 N PRO A 8 -2.730 -8.573 -1.794 1.00 0.00 N ATOM 115 CA PRO A 8 -3.325 -8.605 -3.119 1.00 0.00 C ATOM 116 C PRO A 8 -4.599 -9.453 -3.127 1.00 0.00 C ATOM 117 O PRO A 8 -5.358 -9.429 -4.095 1.00 0.00 O ATOM 118 CB PRO A 8 -2.238 -9.159 -4.025 1.00 0.00 C ATOM 119 CG PRO A 8 -1.241 -9.848 -3.107 1.00 0.00 C ATOM 120 CD PRO A 8 -1.539 -9.410 -1.683 1.00 0.00 C ATOM 0 HA PRO A 8 -3.646 -7.621 -3.460 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -2.653 -9.861 -4.748 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -1.759 -8.362 -4.593 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -1.323 -10.931 -3.198 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -0.221 -9.581 -3.383 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -1.717 -10.267 -1.034 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -0.703 -8.855 -1.256 1.00 0.00 H new ATOM 128 N ASP A 9 -4.795 -10.181 -2.038 1.00 0.00 N ATOM 129 CA ASP A 9 -5.963 -11.034 -1.907 1.00 0.00 C ATOM 130 C ASP A 9 -7.191 -10.169 -1.613 1.00 0.00 C ATOM 131 O ASP A 9 -8.315 -10.668 -1.591 1.00 0.00 O ATOM 132 CB ASP A 9 -5.796 -12.026 -0.754 1.00 0.00 C ATOM 133 CG ASP A 9 -6.026 -13.492 -1.124 1.00 0.00 C ATOM 134 OD1 ASP A 9 -6.854 -13.726 -2.031 1.00 0.00 O ATOM 135 OD2 ASP A 9 -5.368 -14.347 -0.492 1.00 0.00 O ATOM 0 H ASP A 9 -4.163 -10.198 -1.237 1.00 0.00 H new ATOM 0 HA ASP A 9 -6.084 -11.584 -2.840 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -4.789 -11.923 -0.349 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -6.489 -11.755 0.042 1.00 0.00 H new ATOM 140 N THR A 10 -6.933 -8.888 -1.393 1.00 0.00 N ATOM 141 CA THR A 10 -8.003 -7.949 -1.101 1.00 0.00 C ATOM 142 C THR A 10 -7.695 -6.582 -1.714 1.00 0.00 C ATOM 143 O THR A 10 -7.951 -5.549 -1.097 1.00 0.00 O ATOM 144 CB THR A 10 -8.192 -7.906 0.417 1.00 0.00 C ATOM 145 OG1 THR A 10 -9.279 -7.004 0.606 1.00 0.00 O ATOM 146 CG2 THR A 10 -7.020 -7.232 1.134 1.00 0.00 C ATOM 0 H THR A 10 -5.999 -8.478 -1.411 1.00 0.00 H new ATOM 0 HA THR A 10 -8.943 -8.267 -1.552 1.00 0.00 H new ATOM 0 HB THR A 10 -8.315 -8.920 0.796 1.00 0.00 H new ATOM 0 HG1 THR A 10 -9.048 -6.130 0.229 1.00 0.00 H new ATOM 0 HG21 THR A 10 -7.205 -7.228 2.208 1.00 0.00 H new ATOM 0 HG22 THR A 10 -6.102 -7.781 0.926 1.00 0.00 H new ATOM 0 HG23 THR A 10 -6.918 -6.206 0.779 1.00 0.00 H new ATOM 154 N CYS A 11 -7.149 -6.620 -2.921 1.00 0.00 N ATOM 155 CA CYS A 11 -6.803 -5.396 -3.624 1.00 0.00 C ATOM 156 C CYS A 11 -6.927 -5.655 -5.127 1.00 0.00 C ATOM 157 O CYS A 11 -6.967 -6.805 -5.561 1.00 0.00 O ATOM 158 CB CYS A 11 -5.407 -4.900 -3.244 1.00 0.00 C ATOM 159 SG CYS A 11 -5.276 -3.092 -2.996 1.00 0.00 S ATOM 0 H CYS A 11 -6.938 -7.479 -3.430 1.00 0.00 H new ATOM 0 HA CYS A 11 -7.490 -4.601 -3.335 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.095 -5.402 -2.328 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -4.706 -5.197 -4.024 1.00 0.00 H new ATOM 164 N ALA A 12 -6.985 -4.566 -5.880 1.00 0.00 N ATOM 165 CA ALA A 12 -7.104 -4.661 -7.325 1.00 0.00 C ATOM 166 C ALA A 12 -5.718 -4.516 -7.957 1.00 0.00 C ATOM 167 O ALA A 12 -5.521 -3.690 -8.847 1.00 0.00 O ATOM 168 CB ALA A 12 -8.087 -3.602 -7.827 1.00 0.00 C ATOM 0 H ALA A 12 -6.952 -3.614 -5.516 1.00 0.00 H new ATOM 0 HA ALA A 12 -7.498 -5.635 -7.614 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -8.176 -3.673 -8.911 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -9.063 -3.766 -7.371 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -7.723 -2.611 -7.557 1.00 0.00 H new ATOM 174 N TYR A 13 -4.793 -5.331 -7.471 1.00 0.00 N ATOM 175 CA TYR A 13 -3.431 -5.304 -7.978 1.00 0.00 C ATOM 176 C TYR A 13 -2.806 -6.700 -7.945 1.00 0.00 C ATOM 177 O TYR A 13 -3.051 -7.472 -7.020 1.00 0.00 O ATOM 178 CB TYR A 13 -2.650 -4.386 -7.035 1.00 0.00 C ATOM 179 CG TYR A 13 -3.307 -3.024 -6.806 1.00 0.00 C ATOM 180 CD1 TYR A 13 -4.422 -2.923 -5.998 1.00 0.00 C ATOM 181 CD2 TYR A 13 -2.786 -1.896 -7.407 1.00 0.00 C ATOM 182 CE1 TYR A 13 -5.041 -1.641 -5.781 1.00 0.00 C ATOM 183 CE2 TYR A 13 -3.405 -0.614 -7.190 1.00 0.00 C ATOM 184 CZ TYR A 13 -4.502 -0.550 -6.388 1.00 0.00 C ATOM 185 OH TYR A 13 -5.087 0.661 -6.184 1.00 0.00 O ATOM 0 H TYR A 13 -4.960 -6.014 -6.732 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.412 -4.957 -9.011 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.531 -4.886 -6.074 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.650 -4.232 -7.440 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.830 -3.806 -5.529 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.914 -1.975 -8.040 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.913 -1.548 -5.151 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.007 0.277 -7.654 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.595 1.349 -6.678 1.00 0.00 H new ATOM 195 N GLY A 14 -2.012 -6.981 -8.968 1.00 0.00 N ATOM 196 CA GLY A 14 -1.350 -8.271 -9.068 1.00 0.00 C ATOM 197 C GLY A 14 0.089 -8.190 -8.553 1.00 0.00 C ATOM 198 O GLY A 14 0.628 -9.174 -8.049 1.00 0.00 O ATOM 0 H GLY A 14 -1.812 -6.338 -9.734 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.904 -9.014 -8.494 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -1.351 -8.605 -10.106 1.00 0.00 H new ATOM 202 N ASP A 15 0.670 -7.008 -8.699 1.00 0.00 N ATOM 203 CA ASP A 15 2.036 -6.787 -8.255 1.00 0.00 C ATOM 204 C ASP A 15 2.020 -5.980 -6.955 1.00 0.00 C ATOM 205 O ASP A 15 1.091 -5.212 -6.708 1.00 0.00 O ATOM 206 CB ASP A 15 2.831 -5.994 -9.294 1.00 0.00 C ATOM 207 CG ASP A 15 2.874 -6.619 -10.690 1.00 0.00 C ATOM 208 OD1 ASP A 15 3.733 -7.505 -10.888 1.00 0.00 O ATOM 209 OD2 ASP A 15 2.048 -6.196 -11.527 1.00 0.00 O ATOM 0 H ASP A 15 0.220 -6.194 -9.118 1.00 0.00 H new ATOM 0 HA ASP A 15 2.505 -7.760 -8.108 1.00 0.00 H new ATOM 0 HB2 ASP A 15 2.402 -4.995 -9.373 1.00 0.00 H new ATOM 0 HB3 ASP A 15 3.853 -5.875 -8.934 1.00 0.00 H new ATOM 214 N SER A 16 3.060 -6.181 -6.159 1.00 0.00 N ATOM 215 CA SER A 16 3.177 -5.481 -4.890 1.00 0.00 C ATOM 216 C SER A 16 3.869 -4.133 -5.099 1.00 0.00 C ATOM 217 O SER A 16 3.520 -3.146 -4.453 1.00 0.00 O ATOM 218 CB SER A 16 3.947 -6.320 -3.868 1.00 0.00 C ATOM 219 OG SER A 16 5.266 -6.626 -4.313 1.00 0.00 O ATOM 0 H SER A 16 3.829 -6.818 -6.368 1.00 0.00 H new ATOM 0 HA SER A 16 2.174 -5.311 -4.499 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.000 -5.781 -2.922 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.405 -7.246 -3.677 1.00 0.00 H new ATOM 0 HG SER A 16 5.725 -7.161 -3.632 1.00 0.00 H new ATOM 225 N ASN A 17 4.838 -4.134 -6.003 1.00 0.00 N ATOM 226 CA ASN A 17 5.581 -2.923 -6.304 1.00 0.00 C ATOM 227 C ASN A 17 4.638 -1.892 -6.927 1.00 0.00 C ATOM 228 O ASN A 17 4.717 -0.704 -6.615 1.00 0.00 O ATOM 229 CB ASN A 17 6.705 -3.201 -7.305 1.00 0.00 C ATOM 230 CG ASN A 17 7.423 -1.908 -7.696 1.00 0.00 C ATOM 231 OD1 ASN A 17 8.229 -1.367 -6.957 1.00 0.00 O ATOM 232 ND2 ASN A 17 7.087 -1.444 -8.897 1.00 0.00 N ATOM 0 H ASN A 17 5.125 -4.955 -6.536 1.00 0.00 H new ATOM 0 HA ASN A 17 6.010 -2.551 -5.374 1.00 0.00 H new ATOM 0 HB2 ASN A 17 7.419 -3.901 -6.870 1.00 0.00 H new ATOM 0 HB3 ASN A 17 6.294 -3.677 -8.196 1.00 0.00 H new ATOM 0 HD21 ASN A 17 7.512 -0.586 -9.249 1.00 0.00 H new ATOM 0 HD22 ASN A 17 6.405 -1.946 -9.465 1.00 0.00 H new ATOM 239 N THR A 18 3.767 -2.383 -7.796 1.00 0.00 N ATOM 240 CA THR A 18 2.809 -1.519 -8.465 1.00 0.00 C ATOM 241 C THR A 18 1.741 -1.042 -7.479 1.00 0.00 C ATOM 242 O THR A 18 1.345 0.122 -7.502 1.00 0.00 O ATOM 243 CB THR A 18 2.236 -2.284 -9.660 1.00 0.00 C ATOM 244 OG1 THR A 18 1.809 -1.261 -10.555 1.00 0.00 O ATOM 245 CG2 THR A 18 0.950 -3.035 -9.311 1.00 0.00 C ATOM 0 H THR A 18 3.704 -3.368 -8.052 1.00 0.00 H new ATOM 0 HA THR A 18 3.287 -0.614 -8.840 1.00 0.00 H new ATOM 0 HB THR A 18 2.980 -2.990 -10.030 1.00 0.00 H new ATOM 0 HG1 THR A 18 1.425 -1.669 -11.359 1.00 0.00 H new ATOM 0 HG21 THR A 18 0.585 -3.561 -10.193 1.00 0.00 H new ATOM 0 HG22 THR A 18 1.153 -3.754 -8.518 1.00 0.00 H new ATOM 0 HG23 THR A 18 0.195 -2.326 -8.973 1.00 0.00 H new ATOM 253 N ALA A 19 1.304 -1.967 -6.637 1.00 0.00 N ATOM 254 CA ALA A 19 0.289 -1.657 -5.645 1.00 0.00 C ATOM 255 C ALA A 19 0.766 -0.486 -4.783 1.00 0.00 C ATOM 256 O ALA A 19 0.093 0.539 -4.695 1.00 0.00 O ATOM 257 CB ALA A 19 -0.014 -2.906 -4.816 1.00 0.00 C ATOM 0 H ALA A 19 1.635 -2.932 -6.622 1.00 0.00 H new ATOM 0 HA ALA A 19 -0.640 -1.354 -6.128 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -0.776 -2.673 -4.072 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -0.377 -3.698 -5.471 1.00 0.00 H new ATOM 0 HB3 ALA A 19 0.894 -3.238 -4.314 1.00 0.00 H new ATOM 263 N TRP A 20 1.924 -0.679 -4.168 1.00 0.00 N ATOM 264 CA TRP A 20 2.499 0.348 -3.316 1.00 0.00 C ATOM 265 C TRP A 20 2.614 1.634 -4.137 1.00 0.00 C ATOM 266 O TRP A 20 2.180 2.697 -3.696 1.00 0.00 O ATOM 267 CB TRP A 20 3.837 -0.110 -2.732 1.00 0.00 C ATOM 268 CG TRP A 20 4.586 0.981 -1.964 1.00 0.00 C ATOM 269 CD1 TRP A 20 5.032 2.157 -2.426 1.00 0.00 C ATOM 270 CD2 TRP A 20 4.963 0.947 -0.571 1.00 0.00 C ATOM 271 NE1 TRP A 20 5.665 2.882 -1.436 1.00 0.00 N ATOM 272 CE2 TRP A 20 5.621 2.122 -0.273 1.00 0.00 C ATOM 273 CE3 TRP A 20 4.753 -0.044 0.404 1.00 0.00 C ATOM 274 CZ2 TRP A 20 6.124 2.417 1.000 1.00 0.00 C ATOM 275 CZ3 TRP A 20 5.262 0.266 1.671 1.00 0.00 C ATOM 276 CH2 TRP A 20 5.927 1.445 1.988 1.00 0.00 C ATOM 0 H TRP A 20 2.479 -1.531 -4.243 1.00 0.00 H new ATOM 0 HA TRP A 20 1.857 0.540 -2.457 1.00 0.00 H new ATOM 0 HB2 TRP A 20 3.661 -0.954 -2.065 1.00 0.00 H new ATOM 0 HB3 TRP A 20 4.471 -0.471 -3.542 1.00 0.00 H new ATOM 0 HD1 TRP A 20 4.912 2.495 -3.445 1.00 0.00 H new ATOM 0 HE1 TRP A 20 6.087 3.805 -1.539 1.00 0.00 H new ATOM 0 HE3 TRP A 20 4.240 -0.971 0.193 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 6.636 3.345 1.208 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 5.129 -0.462 2.457 1.00 0.00 H new ATOM 0 HH2 TRP A 20 6.290 1.610 2.992 1.00 0.00 H new ATOM 287 N THR A 21 3.199 1.495 -5.317 1.00 0.00 N ATOM 288 CA THR A 21 3.376 2.632 -6.204 1.00 0.00 C ATOM 289 C THR A 21 2.035 3.321 -6.462 1.00 0.00 C ATOM 290 O THR A 21 1.899 4.524 -6.247 1.00 0.00 O ATOM 291 CB THR A 21 4.060 2.135 -7.479 1.00 0.00 C ATOM 292 OG1 THR A 21 5.426 2.500 -7.306 1.00 0.00 O ATOM 293 CG2 THR A 21 3.621 2.915 -8.721 1.00 0.00 C ATOM 0 H THR A 21 3.557 0.612 -5.680 1.00 0.00 H new ATOM 0 HA THR A 21 4.013 3.391 -5.751 1.00 0.00 H new ATOM 0 HB THR A 21 3.841 1.076 -7.618 1.00 0.00 H new ATOM 0 HG1 THR A 21 5.943 2.213 -8.088 1.00 0.00 H new ATOM 0 HG21 THR A 21 4.136 2.522 -9.598 1.00 0.00 H new ATOM 0 HG22 THR A 21 2.544 2.810 -8.855 1.00 0.00 H new ATOM 0 HG23 THR A 21 3.870 3.969 -8.596 1.00 0.00 H new ATOM 301 N THR A 22 1.077 2.528 -6.921 1.00 0.00 N ATOM 302 CA THR A 22 -0.249 3.046 -7.211 1.00 0.00 C ATOM 303 C THR A 22 -0.901 3.586 -5.936 1.00 0.00 C ATOM 304 O THR A 22 -1.857 4.356 -6.003 1.00 0.00 O ATOM 305 CB THR A 22 -1.055 1.932 -7.881 1.00 0.00 C ATOM 306 OG1 THR A 22 -0.274 1.573 -9.017 1.00 0.00 O ATOM 307 CG2 THR A 22 -2.370 2.439 -8.478 1.00 0.00 C ATOM 0 H THR A 22 1.193 1.530 -7.099 1.00 0.00 H new ATOM 0 HA THR A 22 -0.203 3.891 -7.898 1.00 0.00 H new ATOM 0 HB THR A 22 -1.265 1.148 -7.153 1.00 0.00 H new ATOM 0 HG1 THR A 22 0.393 0.903 -8.757 1.00 0.00 H new ATOM 0 HG21 THR A 22 -2.903 1.609 -8.941 1.00 0.00 H new ATOM 0 HG22 THR A 22 -2.986 2.870 -7.689 1.00 0.00 H new ATOM 0 HG23 THR A 22 -2.159 3.199 -9.230 1.00 0.00 H new ATOM 315 N CYS A 23 -0.357 3.160 -4.806 1.00 0.00 N ATOM 316 CA CYS A 23 -0.874 3.591 -3.518 1.00 0.00 C ATOM 317 C CYS A 23 -0.265 4.955 -3.188 1.00 0.00 C ATOM 318 O CYS A 23 -0.949 5.833 -2.664 1.00 0.00 O ATOM 319 CB CYS A 23 -0.593 2.561 -2.422 1.00 0.00 C ATOM 320 SG CYS A 23 -2.075 1.706 -1.774 1.00 0.00 S ATOM 0 H CYS A 23 0.436 2.521 -4.755 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.959 3.681 -3.571 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.098 1.814 -2.813 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.088 3.060 -1.595 1.00 0.00 H new ATOM 325 N THR A 24 1.013 5.091 -3.509 1.00 0.00 N ATOM 326 CA THR A 24 1.721 6.333 -3.254 1.00 0.00 C ATOM 327 C THR A 24 1.498 7.320 -4.402 1.00 0.00 C ATOM 328 O THR A 24 2.452 7.758 -5.043 1.00 0.00 O ATOM 329 CB THR A 24 3.195 5.998 -3.019 1.00 0.00 C ATOM 330 OG1 THR A 24 3.497 5.035 -4.025 1.00 0.00 O ATOM 331 CG2 THR A 24 3.423 5.247 -1.705 1.00 0.00 C ATOM 0 H THR A 24 1.577 4.361 -3.944 1.00 0.00 H new ATOM 0 HA THR A 24 1.339 6.829 -2.362 1.00 0.00 H new ATOM 0 HB THR A 24 3.780 6.918 -3.018 1.00 0.00 H new ATOM 0 HG1 THR A 24 3.180 5.359 -4.894 1.00 0.00 H new ATOM 0 HG21 THR A 24 4.485 5.034 -1.587 1.00 0.00 H new ATOM 0 HG22 THR A 24 3.082 5.861 -0.871 1.00 0.00 H new ATOM 0 HG23 THR A 24 2.865 4.311 -1.719 1.00 0.00 H new ATOM 339 N THR A 25 0.232 7.641 -4.626 1.00 0.00 N ATOM 340 CA THR A 25 -0.128 8.568 -5.685 1.00 0.00 C ATOM 341 C THR A 25 -1.133 9.601 -5.171 1.00 0.00 C ATOM 342 O THR A 25 -1.823 9.362 -4.182 1.00 0.00 O ATOM 343 CB THR A 25 -0.649 7.752 -6.870 1.00 0.00 C ATOM 344 OG1 THR A 25 -1.634 6.898 -6.297 1.00 0.00 O ATOM 345 CG2 THR A 25 0.403 6.789 -7.425 1.00 0.00 C ATOM 0 H THR A 25 -0.557 7.276 -4.092 1.00 0.00 H new ATOM 0 HA THR A 25 0.737 9.141 -6.020 1.00 0.00 H new ATOM 0 HB THR A 25 -0.975 8.428 -7.661 1.00 0.00 H new ATOM 0 HG1 THR A 25 -1.403 5.963 -6.480 1.00 0.00 H new ATOM 0 HG21 THR A 25 -0.018 6.235 -8.264 1.00 0.00 H new ATOM 0 HG22 THR A 25 1.272 7.354 -7.763 1.00 0.00 H new ATOM 0 HG23 THR A 25 0.706 6.091 -6.644 1.00 0.00 H new ATOM 353 N PRO A 26 -1.183 10.758 -5.884 1.00 0.00 N ATOM 354 CA PRO A 26 -2.091 11.829 -5.510 1.00 0.00 C ATOM 355 C PRO A 26 -3.531 11.487 -5.898 1.00 0.00 C ATOM 356 O PRO A 26 -3.801 11.128 -7.043 1.00 0.00 O ATOM 357 CB PRO A 26 -1.561 13.062 -6.224 1.00 0.00 C ATOM 358 CG PRO A 26 -0.659 12.546 -7.333 1.00 0.00 C ATOM 359 CD PRO A 26 -0.380 11.077 -7.061 1.00 0.00 C ATOM 0 HA PRO A 26 -2.127 11.993 -4.433 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -2.377 13.659 -6.631 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -1.008 13.703 -5.538 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -1.139 12.670 -8.304 1.00 0.00 H new ATOM 0 HG3 PRO A 26 0.272 13.112 -7.363 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -0.661 10.457 -7.912 1.00 0.00 H new ATOM 0 HD3 PRO A 26 0.680 10.903 -6.876 1.00 0.00 H new ATOM 367 N GLY A 27 -4.418 11.610 -4.921 1.00 0.00 N ATOM 368 CA GLY A 27 -5.824 11.318 -5.146 1.00 0.00 C ATOM 369 C GLY A 27 -6.655 11.633 -3.900 1.00 0.00 C ATOM 370 O GLY A 27 -6.239 12.426 -3.056 1.00 0.00 O ATOM 0 H GLY A 27 -4.191 11.908 -3.972 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -6.190 11.903 -5.989 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -5.943 10.267 -5.411 1.00 0.00 H new ATOM 374 N GLN A 28 -7.815 10.997 -3.825 1.00 0.00 N ATOM 375 CA GLN A 28 -8.708 11.199 -2.697 1.00 0.00 C ATOM 376 C GLN A 28 -8.529 10.078 -1.671 1.00 0.00 C ATOM 377 O GLN A 28 -8.988 10.193 -0.535 1.00 0.00 O ATOM 378 CB GLN A 28 -10.163 11.292 -3.160 1.00 0.00 C ATOM 379 CG GLN A 28 -10.633 9.966 -3.761 1.00 0.00 C ATOM 380 CD GLN A 28 -11.133 10.160 -5.194 1.00 0.00 C ATOM 381 OE1 GLN A 28 -10.838 11.143 -5.854 1.00 0.00 O ATOM 382 NE2 GLN A 28 -11.906 9.172 -5.636 1.00 0.00 N ATOM 0 H GLN A 28 -8.157 10.341 -4.527 1.00 0.00 H new ATOM 0 HA GLN A 28 -8.452 12.145 -2.220 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -10.800 11.559 -2.317 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -10.263 12.086 -3.900 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -9.813 9.248 -3.752 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -11.430 9.547 -3.147 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -12.114 8.377 -5.031 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -12.291 9.209 -6.580 1.00 0.00 H new ATOM 391 N THR A 29 -7.863 9.020 -2.108 1.00 0.00 N ATOM 392 CA THR A 29 -7.618 7.879 -1.242 1.00 0.00 C ATOM 393 C THR A 29 -6.150 7.455 -1.320 1.00 0.00 C ATOM 394 O THR A 29 -5.849 6.268 -1.435 1.00 0.00 O ATOM 395 CB THR A 29 -8.594 6.768 -1.636 1.00 0.00 C ATOM 396 OG1 THR A 29 -8.380 6.599 -3.035 1.00 0.00 O ATOM 397 CG2 THR A 29 -10.055 7.209 -1.532 1.00 0.00 C ATOM 0 H THR A 29 -7.485 8.928 -3.051 1.00 0.00 H new ATOM 0 HA THR A 29 -7.795 8.131 -0.196 1.00 0.00 H new ATOM 0 HB THR A 29 -8.432 5.898 -0.999 1.00 0.00 H new ATOM 0 HG1 THR A 29 -8.972 5.895 -3.374 1.00 0.00 H new ATOM 0 HG21 THR A 29 -10.706 6.384 -1.822 1.00 0.00 H new ATOM 0 HG22 THR A 29 -10.275 7.500 -0.505 1.00 0.00 H new ATOM 0 HG23 THR A 29 -10.227 8.057 -2.194 1.00 0.00 H new ATOM 405 N CYS A 30 -5.276 8.448 -1.254 1.00 0.00 N ATOM 406 CA CYS A 30 -3.847 8.193 -1.316 1.00 0.00 C ATOM 407 C CYS A 30 -3.450 7.382 -0.081 1.00 0.00 C ATOM 408 O CYS A 30 -2.991 6.247 -0.201 1.00 0.00 O ATOM 409 CB CYS A 30 -3.045 9.491 -1.428 1.00 0.00 C ATOM 410 SG CYS A 30 -1.284 9.349 -0.950 1.00 0.00 S ATOM 0 H CYS A 30 -5.530 9.431 -1.158 1.00 0.00 H new ATOM 0 HA CYS A 30 -3.616 7.621 -2.215 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -3.100 9.848 -2.456 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -3.517 10.248 -0.802 1.00 0.00 H new ATOM 415 N TYR A 31 -3.642 7.995 1.078 1.00 0.00 N ATOM 416 CA TYR A 31 -3.309 7.344 2.333 1.00 0.00 C ATOM 417 C TYR A 31 -4.309 6.231 2.655 1.00 0.00 C ATOM 418 O TYR A 31 -3.997 5.310 3.408 1.00 0.00 O ATOM 419 CB TYR A 31 -3.407 8.427 3.409 1.00 0.00 C ATOM 420 CG TYR A 31 -3.232 7.904 4.836 1.00 0.00 C ATOM 421 CD1 TYR A 31 -4.303 7.347 5.504 1.00 0.00 C ATOM 422 CD2 TYR A 31 -2.002 7.990 5.456 1.00 0.00 C ATOM 423 CE1 TYR A 31 -4.138 6.855 6.847 1.00 0.00 C ATOM 424 CE2 TYR A 31 -1.836 7.498 6.799 1.00 0.00 C ATOM 425 CZ TYR A 31 -2.913 6.955 7.429 1.00 0.00 C ATOM 426 OH TYR A 31 -2.757 6.490 8.697 1.00 0.00 O ATOM 0 H TYR A 31 -4.024 8.936 1.174 1.00 0.00 H new ATOM 0 HA TYR A 31 -2.317 6.895 2.281 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -2.649 9.186 3.216 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -4.377 8.917 3.329 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -5.266 7.280 5.019 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -1.164 8.427 4.934 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -4.968 6.416 7.380 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -0.879 7.559 7.295 1.00 0.00 H new ATOM 0 HH TYR A 31 -2.314 5.616 8.673 1.00 0.00 H new ATOM 436 N THR A 32 -5.490 6.352 2.067 1.00 0.00 N ATOM 437 CA THR A 32 -6.537 5.367 2.282 1.00 0.00 C ATOM 438 C THR A 32 -6.160 4.037 1.627 1.00 0.00 C ATOM 439 O THR A 32 -6.385 2.973 2.201 1.00 0.00 O ATOM 440 CB THR A 32 -7.850 5.952 1.758 1.00 0.00 C ATOM 441 OG1 THR A 32 -8.236 6.890 2.759 1.00 0.00 O ATOM 442 CG2 THR A 32 -8.986 4.927 1.750 1.00 0.00 C ATOM 0 H THR A 32 -5.745 7.117 1.442 1.00 0.00 H new ATOM 0 HA THR A 32 -6.662 5.147 3.342 1.00 0.00 H new ATOM 0 HB THR A 32 -7.699 6.335 0.749 1.00 0.00 H new ATOM 0 HG1 THR A 32 -9.078 7.318 2.499 1.00 0.00 H new ATOM 0 HG21 THR A 32 -9.895 5.394 1.369 1.00 0.00 H new ATOM 0 HG22 THR A 32 -8.714 4.087 1.110 1.00 0.00 H new ATOM 0 HG23 THR A 32 -9.160 4.569 2.765 1.00 0.00 H new ATOM 450 N CYS A 33 -5.594 4.141 0.434 1.00 0.00 N ATOM 451 CA CYS A 33 -5.184 2.959 -0.306 1.00 0.00 C ATOM 452 C CYS A 33 -4.008 2.315 0.432 1.00 0.00 C ATOM 453 O CYS A 33 -3.783 1.111 0.316 1.00 0.00 O ATOM 454 CB CYS A 33 -4.833 3.293 -1.757 1.00 0.00 C ATOM 455 SG CYS A 33 -3.746 2.075 -2.583 1.00 0.00 S ATOM 0 H CYS A 33 -5.409 5.026 -0.039 1.00 0.00 H new ATOM 0 HA CYS A 33 -6.012 2.252 -0.356 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -5.757 3.381 -2.329 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -4.348 4.269 -1.783 1.00 0.00 H new ATOM 460 N CYS A 34 -3.290 3.145 1.174 1.00 0.00 N ATOM 461 CA CYS A 34 -2.144 2.671 1.931 1.00 0.00 C ATOM 462 C CYS A 34 -2.648 1.741 3.035 1.00 0.00 C ATOM 463 O CYS A 34 -1.856 1.075 3.701 1.00 0.00 O ATOM 464 CB CYS A 34 -1.319 3.831 2.493 1.00 0.00 C ATOM 465 SG CYS A 34 -0.177 4.612 1.296 1.00 0.00 S ATOM 0 H CYS A 34 -3.480 4.143 1.267 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.473 2.120 1.273 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.000 4.592 2.873 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.740 3.468 3.342 1.00 0.00 H new ATOM 470 N SER A 35 -3.963 1.724 3.197 1.00 0.00 N ATOM 471 CA SER A 35 -4.583 0.886 4.209 1.00 0.00 C ATOM 472 C SER A 35 -5.467 -0.170 3.545 1.00 0.00 C ATOM 473 O SER A 35 -6.108 -0.967 4.228 1.00 0.00 O ATOM 474 CB SER A 35 -5.404 1.725 5.191 1.00 0.00 C ATOM 475 OG SER A 35 -6.144 0.912 6.098 1.00 0.00 O ATOM 0 H SER A 35 -4.617 2.278 2.644 1.00 0.00 H new ATOM 0 HA SER A 35 -3.793 0.387 4.771 1.00 0.00 H new ATOM 0 HB2 SER A 35 -4.738 2.381 5.752 1.00 0.00 H new ATOM 0 HB3 SER A 35 -6.089 2.365 4.636 1.00 0.00 H new ATOM 0 HG SER A 35 -5.670 0.862 6.954 1.00 0.00 H new ATOM 481 N SER A 36 -5.474 -0.143 2.220 1.00 0.00 N ATOM 482 CA SER A 36 -6.269 -1.088 1.456 1.00 0.00 C ATOM 483 C SER A 36 -5.358 -2.126 0.797 1.00 0.00 C ATOM 484 O SER A 36 -5.653 -3.320 0.820 1.00 0.00 O ATOM 485 CB SER A 36 -7.110 -0.372 0.397 1.00 0.00 C ATOM 486 OG SER A 36 -8.424 -0.914 0.303 1.00 0.00 O ATOM 0 H SER A 36 -4.941 0.519 1.656 1.00 0.00 H new ATOM 0 HA SER A 36 -6.950 -1.593 2.141 1.00 0.00 H new ATOM 0 HB2 SER A 36 -7.172 0.689 0.640 1.00 0.00 H new ATOM 0 HB3 SER A 36 -6.616 -0.449 -0.571 1.00 0.00 H new ATOM 0 HG SER A 36 -8.930 -0.429 -0.382 1.00 0.00 H new ATOM 492 N CYS A 37 -4.270 -1.633 0.225 1.00 0.00 N ATOM 493 CA CYS A 37 -3.314 -2.502 -0.439 1.00 0.00 C ATOM 494 C CYS A 37 -2.220 -2.870 0.565 1.00 0.00 C ATOM 495 O CYS A 37 -1.080 -3.127 0.181 1.00 0.00 O ATOM 496 CB CYS A 37 -2.737 -1.852 -1.698 1.00 0.00 C ATOM 497 SG CYS A 37 -3.395 -2.510 -3.273 1.00 0.00 S ATOM 0 H CYS A 37 -4.029 -0.642 0.208 1.00 0.00 H new ATOM 0 HA CYS A 37 -3.817 -3.409 -0.776 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -2.932 -0.780 -1.659 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -1.654 -1.979 -1.692 1.00 0.00 H new ATOM 502 N PHE A 38 -2.606 -2.884 1.833 1.00 0.00 N ATOM 503 CA PHE A 38 -1.673 -3.217 2.896 1.00 0.00 C ATOM 504 C PHE A 38 -2.413 -3.693 4.147 1.00 0.00 C ATOM 505 O PHE A 38 -3.641 -3.637 4.205 1.00 0.00 O ATOM 506 CB PHE A 38 -0.902 -1.938 3.230 1.00 0.00 C ATOM 507 CG PHE A 38 0.027 -1.461 2.111 1.00 0.00 C ATOM 508 CD1 PHE A 38 1.051 -2.252 1.693 1.00 0.00 C ATOM 509 CD2 PHE A 38 -0.172 -0.245 1.535 1.00 0.00 C ATOM 510 CE1 PHE A 38 1.912 -1.809 0.655 1.00 0.00 C ATOM 511 CE2 PHE A 38 0.689 0.198 0.497 1.00 0.00 C ATOM 512 CZ PHE A 38 1.713 -0.593 0.078 1.00 0.00 C ATOM 0 H PHE A 38 -3.552 -2.670 2.148 1.00 0.00 H new ATOM 0 HA PHE A 38 -1.011 -4.020 2.572 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -1.615 -1.146 3.459 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -0.312 -2.106 4.131 1.00 0.00 H new ATOM 0 HD1 PHE A 38 1.209 -3.217 2.151 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -0.985 0.383 1.867 1.00 0.00 H new ATOM 0 HE1 PHE A 38 2.725 -2.437 0.323 1.00 0.00 H new ATOM 0 HE2 PHE A 38 0.531 1.164 0.040 1.00 0.00 H new ATOM 0 HZ PHE A 38 2.368 -0.256 -0.712 1.00 0.00 H new ATOM 522 N ASP A 39 -1.636 -4.151 5.117 1.00 0.00 N ATOM 523 CA ASP A 39 -2.203 -4.637 6.363 1.00 0.00 C ATOM 524 C ASP A 39 -1.805 -3.695 7.501 1.00 0.00 C ATOM 525 O ASP A 39 -2.332 -2.589 7.609 1.00 0.00 O ATOM 526 CB ASP A 39 -1.677 -6.034 6.700 1.00 0.00 C ATOM 527 CG ASP A 39 -2.115 -6.579 8.061 1.00 0.00 C ATOM 528 OD1 ASP A 39 -3.338 -6.548 8.318 1.00 0.00 O ATOM 529 OD2 ASP A 39 -1.217 -7.015 8.813 1.00 0.00 O ATOM 0 H ASP A 39 -0.618 -4.196 5.065 1.00 0.00 H new ATOM 0 HA ASP A 39 -3.286 -4.678 6.247 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -2.006 -6.726 5.925 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -0.588 -6.013 6.667 1.00 0.00 H new ATOM 534 N VAL A 40 -0.878 -4.168 8.322 1.00 0.00 N ATOM 535 CA VAL A 40 -0.404 -3.382 9.447 1.00 0.00 C ATOM 536 C VAL A 40 0.885 -2.658 9.051 1.00 0.00 C ATOM 537 O VAL A 40 0.974 -1.436 9.159 1.00 0.00 O ATOM 538 CB VAL A 40 -0.233 -4.277 10.676 1.00 0.00 C ATOM 539 CG1 VAL A 40 0.913 -5.270 10.477 1.00 0.00 C ATOM 540 CG2 VAL A 40 -0.020 -3.440 11.939 1.00 0.00 C ATOM 0 H VAL A 40 -0.443 -5.086 8.230 1.00 0.00 H new ATOM 0 HA VAL A 40 -1.136 -2.620 9.716 1.00 0.00 H new ATOM 0 HB VAL A 40 -1.152 -4.848 10.804 1.00 0.00 H new ATOM 0 HG11 VAL A 40 1.013 -5.894 11.365 1.00 0.00 H new ATOM 0 HG12 VAL A 40 0.702 -5.900 9.613 1.00 0.00 H new ATOM 0 HG13 VAL A 40 1.842 -4.725 10.311 1.00 0.00 H new ATOM 0 HG21 VAL A 40 0.099 -4.101 12.798 1.00 0.00 H new ATOM 0 HG22 VAL A 40 0.876 -2.830 11.824 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -0.883 -2.792 12.096 1.00 0.00 H new ATOM 550 N VAL A 41 1.852 -3.444 8.601 1.00 0.00 N ATOM 551 CA VAL A 41 3.132 -2.894 8.188 1.00 0.00 C ATOM 552 C VAL A 41 2.956 -2.136 6.871 1.00 0.00 C ATOM 553 O VAL A 41 3.342 -0.973 6.763 1.00 0.00 O ATOM 554 CB VAL A 41 4.178 -4.008 8.102 1.00 0.00 C ATOM 555 CG1 VAL A 41 5.542 -3.449 7.693 1.00 0.00 C ATOM 556 CG2 VAL A 41 4.272 -4.774 9.423 1.00 0.00 C ATOM 0 H VAL A 41 1.775 -4.457 8.513 1.00 0.00 H new ATOM 0 HA VAL A 41 3.497 -2.181 8.927 1.00 0.00 H new ATOM 0 HB VAL A 41 3.859 -4.709 7.331 1.00 0.00 H new ATOM 0 HG11 VAL A 41 6.267 -4.261 7.639 1.00 0.00 H new ATOM 0 HG12 VAL A 41 5.461 -2.970 6.717 1.00 0.00 H new ATOM 0 HG13 VAL A 41 5.871 -2.717 8.431 1.00 0.00 H new ATOM 0 HG21 VAL A 41 5.022 -5.560 9.335 1.00 0.00 H new ATOM 0 HG22 VAL A 41 4.556 -4.089 10.222 1.00 0.00 H new ATOM 0 HG23 VAL A 41 3.305 -5.220 9.655 1.00 0.00 H new ATOM 566 N GLY A 42 2.372 -2.826 5.902 1.00 0.00 N ATOM 567 CA GLY A 42 2.140 -2.233 4.596 1.00 0.00 C ATOM 568 C GLY A 42 1.535 -0.834 4.729 1.00 0.00 C ATOM 569 O GLY A 42 1.769 0.030 3.886 1.00 0.00 O ATOM 0 H GLY A 42 2.053 -3.790 5.995 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.080 -2.176 4.046 1.00 0.00 H new ATOM 0 HA3 GLY A 42 1.470 -2.869 4.017 1.00 0.00 H new ATOM 573 N GLU A 43 0.768 -0.655 5.794 1.00 0.00 N ATOM 574 CA GLU A 43 0.127 0.624 6.049 1.00 0.00 C ATOM 575 C GLU A 43 1.106 1.582 6.731 1.00 0.00 C ATOM 576 O GLU A 43 1.313 2.700 6.263 1.00 0.00 O ATOM 577 CB GLU A 43 -1.140 0.445 6.888 1.00 0.00 C ATOM 578 CG GLU A 43 -2.072 1.649 6.737 1.00 0.00 C ATOM 579 CD GLU A 43 -3.216 1.587 7.750 1.00 0.00 C ATOM 580 OE1 GLU A 43 -4.103 0.728 7.553 1.00 0.00 O ATOM 581 OE2 GLU A 43 -3.179 2.399 8.699 1.00 0.00 O ATOM 0 H GLU A 43 0.576 -1.375 6.491 1.00 0.00 H new ATOM 0 HA GLU A 43 -0.168 1.057 5.093 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -1.659 -0.462 6.580 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -0.871 0.318 7.937 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -1.507 2.571 6.877 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -2.478 1.675 5.726 1.00 0.00 H new ATOM 588 N GLN A 44 1.682 1.108 7.826 1.00 0.00 N ATOM 589 CA GLN A 44 2.634 1.908 8.577 1.00 0.00 C ATOM 590 C GLN A 44 3.871 2.200 7.725 1.00 0.00 C ATOM 591 O GLN A 44 4.593 3.162 7.981 1.00 0.00 O ATOM 592 CB GLN A 44 3.020 1.216 9.886 1.00 0.00 C ATOM 593 CG GLN A 44 4.131 0.190 9.657 1.00 0.00 C ATOM 594 CD GLN A 44 5.490 0.750 10.080 1.00 0.00 C ATOM 595 OE1 GLN A 44 6.327 0.962 9.068 1.00 0.00 O flip ATOM 596 NE2 GLN A 44 5.761 0.974 11.248 1.00 0.00 N flip ATOM 0 H GLN A 44 1.508 0.180 8.211 1.00 0.00 H new ATOM 0 HA GLN A 44 2.161 2.856 8.832 1.00 0.00 H new ATOM 0 HB2 GLN A 44 3.351 1.960 10.611 1.00 0.00 H new ATOM 0 HB3 GLN A 44 2.146 0.722 10.312 1.00 0.00 H new ATOM 0 HG2 GLN A 44 3.916 -0.717 10.222 1.00 0.00 H new ATOM 0 HG3 GLN A 44 4.161 -0.090 8.604 1.00 0.00 H new ATOM 0 HE21 GLN A 44 5.071 0.788 11.976 1.00 0.00 H new ATOM 0 HE22 GLN A 44 6.677 1.347 11.496 1.00 0.00 H new ATOM 605 N ALA A 45 4.078 1.350 6.729 1.00 0.00 N ATOM 606 CA ALA A 45 5.215 1.505 5.838 1.00 0.00 C ATOM 607 C ALA A 45 4.844 2.464 4.706 1.00 0.00 C ATOM 608 O ALA A 45 5.655 3.295 4.301 1.00 0.00 O ATOM 609 CB ALA A 45 5.648 0.131 5.321 1.00 0.00 C ATOM 0 H ALA A 45 3.478 0.552 6.520 1.00 0.00 H new ATOM 0 HA ALA A 45 6.063 1.936 6.369 1.00 0.00 H new ATOM 0 HB1 ALA A 45 6.501 0.246 4.652 1.00 0.00 H new ATOM 0 HB2 ALA A 45 5.929 -0.502 6.162 1.00 0.00 H new ATOM 0 HB3 ALA A 45 4.822 -0.331 4.780 1.00 0.00 H new ATOM 615 N CYS A 46 3.618 2.317 4.226 1.00 0.00 N ATOM 616 CA CYS A 46 3.129 3.160 3.148 1.00 0.00 C ATOM 617 C CYS A 46 2.835 4.548 3.720 1.00 0.00 C ATOM 618 O CYS A 46 2.924 5.548 3.009 1.00 0.00 O ATOM 619 CB CYS A 46 1.902 2.551 2.466 1.00 0.00 C ATOM 620 SG CYS A 46 1.349 3.428 0.958 1.00 0.00 S ATOM 0 H CYS A 46 2.948 1.626 4.564 1.00 0.00 H new ATOM 0 HA CYS A 46 3.890 3.242 2.372 1.00 0.00 H new ATOM 0 HB2 CYS A 46 2.124 1.516 2.207 1.00 0.00 H new ATOM 0 HB3 CYS A 46 1.079 2.531 3.180 1.00 0.00 H new ATOM 625 N GLN A 47 2.490 4.565 4.999 1.00 0.00 N ATOM 626 CA GLN A 47 2.182 5.814 5.674 1.00 0.00 C ATOM 627 C GLN A 47 3.338 6.804 5.513 1.00 0.00 C ATOM 628 O GLN A 47 3.115 7.994 5.293 1.00 0.00 O ATOM 629 CB GLN A 47 1.867 5.576 7.153 1.00 0.00 C ATOM 630 CG GLN A 47 0.372 5.331 7.362 1.00 0.00 C ATOM 631 CD GLN A 47 -0.078 5.828 8.737 1.00 0.00 C ATOM 632 OE1 GLN A 47 -0.810 4.950 9.417 1.00 0.00 O flip ATOM 633 NE2 GLN A 47 0.219 6.936 9.152 1.00 0.00 N flip ATOM 0 H GLN A 47 2.417 3.734 5.586 1.00 0.00 H new ATOM 0 HA GLN A 47 1.293 6.244 5.212 1.00 0.00 H new ATOM 0 HB2 GLN A 47 2.434 4.719 7.516 1.00 0.00 H new ATOM 0 HB3 GLN A 47 2.183 6.439 7.739 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -0.196 5.840 6.583 1.00 0.00 H new ATOM 0 HG3 GLN A 47 0.158 4.266 7.268 1.00 0.00 H new ATOM 0 HE21 GLN A 47 0.785 7.561 8.578 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -0.098 7.237 10.073 1.00 0.00 H new ATOM 642 N MET A 48 4.548 6.276 5.629 1.00 0.00 N ATOM 643 CA MET A 48 5.739 7.098 5.498 1.00 0.00 C ATOM 644 C MET A 48 5.928 7.564 4.053 1.00 0.00 C ATOM 645 O MET A 48 6.361 8.690 3.812 1.00 0.00 O ATOM 646 CB MET A 48 6.964 6.296 5.941 1.00 0.00 C ATOM 647 CG MET A 48 7.092 6.287 7.465 1.00 0.00 C ATOM 648 SD MET A 48 8.314 7.481 7.982 1.00 0.00 S ATOM 649 CE MET A 48 8.662 6.877 9.625 1.00 0.00 C ATOM 0 H MET A 48 4.729 5.289 5.812 1.00 0.00 H new ATOM 0 HA MET A 48 5.622 7.978 6.131 1.00 0.00 H new ATOM 0 HB2 MET A 48 6.886 5.273 5.573 1.00 0.00 H new ATOM 0 HB3 MET A 48 7.863 6.726 5.500 1.00 0.00 H new ATOM 0 HG2 MET A 48 6.129 6.519 7.920 1.00 0.00 H new ATOM 0 HG3 MET A 48 7.375 5.292 7.809 1.00 0.00 H new ATOM 0 HE1 MET A 48 9.412 7.513 10.095 1.00 0.00 H new ATOM 0 HE2 MET A 48 7.749 6.893 10.219 1.00 0.00 H new ATOM 0 HE3 MET A 48 9.038 5.856 9.565 1.00 0.00 H new ATOM 659 N SER A 49 5.593 6.675 3.130 1.00 0.00 N ATOM 660 CA SER A 49 5.721 6.981 1.715 1.00 0.00 C ATOM 661 C SER A 49 4.553 7.859 1.263 1.00 0.00 C ATOM 662 O SER A 49 4.671 8.603 0.290 1.00 0.00 O ATOM 663 CB SER A 49 5.778 5.701 0.878 1.00 0.00 C ATOM 664 OG SER A 49 7.110 5.379 0.486 1.00 0.00 O ATOM 0 H SER A 49 5.233 5.743 3.334 1.00 0.00 H new ATOM 0 HA SER A 49 6.655 7.523 1.565 1.00 0.00 H new ATOM 0 HB2 SER A 49 5.359 4.874 1.451 1.00 0.00 H new ATOM 0 HB3 SER A 49 5.157 5.820 -0.010 1.00 0.00 H new ATOM 0 HG SER A 49 7.134 5.204 -0.478 1.00 0.00 H new ATOM 670 N ALA A 50 3.451 7.745 1.990 1.00 0.00 N ATOM 671 CA ALA A 50 2.263 8.520 1.675 1.00 0.00 C ATOM 672 C ALA A 50 2.663 9.971 1.401 1.00 0.00 C ATOM 673 O ALA A 50 2.908 10.738 2.331 1.00 0.00 O ATOM 674 CB ALA A 50 1.256 8.399 2.821 1.00 0.00 C ATOM 0 H ALA A 50 3.356 7.128 2.796 1.00 0.00 H new ATOM 0 HA ALA A 50 1.782 8.136 0.776 1.00 0.00 H new ATOM 0 HB1 ALA A 50 0.365 8.980 2.585 1.00 0.00 H new ATOM 0 HB2 ALA A 50 0.982 7.353 2.955 1.00 0.00 H new ATOM 0 HB3 ALA A 50 1.703 8.778 3.740 1.00 0.00 H new ATOM 680 N GLN A 51 2.718 10.304 0.120 1.00 0.00 N ATOM 681 CA GLN A 51 3.084 11.650 -0.289 1.00 0.00 C ATOM 682 C GLN A 51 1.834 12.452 -0.655 1.00 0.00 C ATOM 683 O GLN A 51 1.751 13.015 -1.745 1.00 0.00 O ATOM 684 CB GLN A 51 4.077 11.618 -1.453 1.00 0.00 C ATOM 685 CG GLN A 51 4.751 12.979 -1.635 1.00 0.00 C ATOM 686 CD GLN A 51 5.454 13.065 -2.992 1.00 0.00 C ATOM 687 OE1 GLN A 51 6.659 12.913 -3.106 1.00 0.00 O ATOM 688 NE2 GLN A 51 4.636 13.318 -4.010 1.00 0.00 N ATOM 0 H GLN A 51 2.515 9.665 -0.649 1.00 0.00 H new ATOM 0 HA GLN A 51 3.575 12.143 0.550 1.00 0.00 H new ATOM 0 HB2 GLN A 51 4.834 10.855 -1.270 1.00 0.00 H new ATOM 0 HB3 GLN A 51 3.559 11.339 -2.370 1.00 0.00 H new ATOM 0 HG2 GLN A 51 4.006 13.771 -1.556 1.00 0.00 H new ATOM 0 HG3 GLN A 51 5.474 13.141 -0.836 1.00 0.00 H new ATOM 0 HE21 GLN A 51 3.636 13.434 -3.844 1.00 0.00 H new ATOM 0 HE22 GLN A 51 5.008 13.396 -4.956 1.00 0.00 H new ATOM 697 N CYS A 52 0.893 12.479 0.277 1.00 0.00 N ATOM 698 CA CYS A 52 -0.349 13.203 0.066 1.00 0.00 C ATOM 699 C CYS A 52 -0.497 14.239 1.183 1.00 0.00 C ATOM 700 O CYS A 52 -1.607 14.671 1.490 1.00 0.00 O ATOM 701 CB CYS A 52 -1.550 12.259 0.000 1.00 0.00 C ATOM 702 SG CYS A 52 -1.269 10.606 0.735 1.00 0.00 S ATOM 0 H CYS A 52 0.966 12.011 1.180 1.00 0.00 H new ATOM 0 HA CYS A 52 -0.317 13.711 -0.898 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -2.392 12.729 0.509 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -1.838 12.133 -1.044 1.00 0.00 H new