USER MOD reduce.3.24.130724 H: found=0, std=0, add=324, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 320 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 35 SER OG : rot 180:sc= -0.0118 USER MOD Set 1.2: A 47 GLN : amide:sc= -4.14! C(o=-4.2!,f=-11!) USER MOD Set 2.1: A 30 CYS SG : rot 153:sc= 1.01 USER MOD Set 2.2: A 52 CYS SG : rot 24:sc= 0.352 USER MOD Set 3.1: A 28 GLN : amide:sc= -0.53 X(o=0.52,f=0.096) USER MOD Set 3.2: A 29 THR OG1 : rot 41:sc= 1.05 USER MOD Set 4.1: A 17 ASN :FLIP amide:sc= 0.00457 F(o=0.024,f=0.63) USER MOD Set 4.2: A 21 THR OG1 : rot 98:sc= 0.627 USER MOD Single : A 1 ASN : amide:sc= -0.354 K(o=-0.35,f=-2.9!) USER MOD Single : A 1 ASN N :NH3+ -175:sc= 2 (180deg=1.99) USER MOD Single : A 7 THR OG1 : rot 12:sc= 1.26 USER MOD Single : A 10 THR OG1 : rot -22:sc= 0.725 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -130:sc= 0.176 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 83:sc= 1.21 USER MOD Single : A 24 THR OG1 : rot -72:sc= 1.12 USER MOD Single : A 25 THR OG1 : rot -99:sc= 1.24 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0.0803 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 44 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 48 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 49 SER OG : rot -49:sc= 0 USER MOD Single : A 51 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -8.701 7.283 -5.202 1.00 0.00 N ATOM 2 CA ASN A 1 -7.373 7.286 -5.833 1.00 0.00 C ATOM 3 C ASN A 1 -6.286 7.045 -4.814 1.00 0.00 C ATOM 4 O ASN A 1 -6.369 7.600 -3.724 1.00 0.00 O ATOM 5 CB ASN A 1 -7.066 8.610 -6.537 1.00 0.00 C ATOM 6 CG ASN A 1 -7.270 8.465 -8.030 1.00 0.00 C ATOM 7 OD1 ASN A 1 -7.053 7.401 -8.599 1.00 0.00 O ATOM 8 ND2 ASN A 1 -7.644 9.540 -8.689 1.00 0.00 N ATOM 0 H1 ASN A 1 -9.434 7.366 -5.935 1.00 0.00 H new ATOM 0 H2 ASN A 1 -8.834 6.395 -4.678 1.00 0.00 H new ATOM 0 H3 ASN A 1 -8.775 8.086 -4.546 1.00 0.00 H new ATOM 0 HA ASN A 1 -7.393 6.482 -6.569 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -7.713 9.396 -6.148 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -6.039 8.911 -6.330 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -7.761 9.503 -9.702 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -7.817 10.411 -8.187 1.00 0.00 H new ATOM 15 N PRO A 2 -5.214 6.319 -5.168 1.00 0.00 N ATOM 16 CA PRO A 2 -4.105 6.072 -4.261 1.00 0.00 C ATOM 17 C PRO A 2 -3.311 7.325 -3.874 1.00 0.00 C ATOM 18 O PRO A 2 -2.555 7.256 -2.910 1.00 0.00 O ATOM 19 CB PRO A 2 -3.263 4.987 -4.938 1.00 0.00 C ATOM 20 CG PRO A 2 -3.566 5.132 -6.420 1.00 0.00 C ATOM 21 CD PRO A 2 -5.006 5.642 -6.439 1.00 0.00 C ATOM 0 HA PRO A 2 -4.469 5.739 -3.289 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -2.201 5.126 -4.736 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -3.530 3.995 -4.575 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -2.885 5.833 -6.903 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -3.469 4.182 -6.945 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -5.166 6.324 -7.274 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -5.709 4.818 -6.561 1.00 0.00 H new ATOM 29 N GLU A 3 -3.494 8.469 -4.544 1.00 0.00 N ATOM 30 CA GLU A 3 -2.917 9.731 -4.079 1.00 0.00 C ATOM 31 C GLU A 3 -3.644 10.184 -2.806 1.00 0.00 C ATOM 32 O GLU A 3 -3.056 10.695 -1.855 1.00 0.00 O ATOM 33 CB GLU A 3 -3.032 10.803 -5.180 1.00 0.00 C ATOM 34 CG GLU A 3 -2.324 10.441 -6.499 1.00 0.00 C ATOM 35 CD GLU A 3 -3.224 9.706 -7.507 1.00 0.00 C ATOM 36 OE1 GLU A 3 -3.384 8.466 -7.441 1.00 0.00 O ATOM 37 OE2 GLU A 3 -3.784 10.369 -8.410 1.00 0.00 O ATOM 0 H GLU A 3 -4.035 8.545 -5.406 1.00 0.00 H new ATOM 0 HA GLU A 3 -1.861 9.587 -3.852 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -4.087 10.983 -5.386 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -2.617 11.738 -4.804 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -1.948 11.354 -6.961 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -1.459 9.817 -6.276 1.00 0.00 H new ATOM 44 N ASP A 4 -4.953 9.954 -2.785 1.00 0.00 N ATOM 45 CA ASP A 4 -5.891 10.497 -1.815 1.00 0.00 C ATOM 46 C ASP A 4 -5.808 9.786 -0.474 1.00 0.00 C ATOM 47 O ASP A 4 -6.236 10.333 0.545 1.00 0.00 O ATOM 48 CB ASP A 4 -7.306 10.301 -2.358 1.00 0.00 C ATOM 49 CG ASP A 4 -8.157 11.560 -2.297 1.00 0.00 C ATOM 50 OD1 ASP A 4 -8.092 12.357 -3.259 1.00 0.00 O ATOM 51 OD2 ASP A 4 -9.031 11.663 -1.409 1.00 0.00 O ATOM 0 H ASP A 4 -5.407 9.357 -3.476 1.00 0.00 H new ATOM 0 HA ASP A 4 -5.645 11.548 -1.663 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -7.246 9.962 -3.392 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -7.798 9.511 -1.791 1.00 0.00 H new ATOM 56 N TRP A 5 -5.280 8.557 -0.479 1.00 0.00 N ATOM 57 CA TRP A 5 -5.302 7.659 0.670 1.00 0.00 C ATOM 58 C TRP A 5 -3.935 7.547 1.351 1.00 0.00 C ATOM 59 O TRP A 5 -3.755 6.732 2.252 1.00 0.00 O ATOM 60 CB TRP A 5 -5.822 6.300 0.235 1.00 0.00 C ATOM 61 CG TRP A 5 -7.140 6.330 -0.469 1.00 0.00 C ATOM 62 CD1 TRP A 5 -8.219 7.063 -0.117 1.00 0.00 C ATOM 63 CD2 TRP A 5 -7.524 5.604 -1.666 1.00 0.00 C ATOM 64 NE1 TRP A 5 -9.242 6.825 -1.010 1.00 0.00 N ATOM 65 CE2 TRP A 5 -8.877 5.905 -1.971 1.00 0.00 C ATOM 66 CE3 TRP A 5 -6.853 4.701 -2.509 1.00 0.00 C ATOM 67 CZ2 TRP A 5 -9.540 5.299 -3.046 1.00 0.00 C ATOM 68 CZ3 TRP A 5 -7.501 4.093 -3.602 1.00 0.00 C ATOM 69 CH2 TRP A 5 -8.853 4.377 -3.857 1.00 0.00 C ATOM 0 H TRP A 5 -4.819 8.157 -1.296 1.00 0.00 H new ATOM 0 HA TRP A 5 -5.974 8.078 1.419 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -5.085 5.838 -0.422 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -5.910 5.662 1.114 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -8.272 7.730 0.731 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -10.157 7.274 -0.966 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -5.817 4.468 -2.314 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -10.573 5.538 -3.251 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -6.960 3.411 -4.242 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -9.364 3.889 -4.674 1.00 0.00 H new ATOM 80 N PHE A 6 -2.971 8.320 0.864 1.00 0.00 N ATOM 81 CA PHE A 6 -1.579 8.313 1.273 1.00 0.00 C ATOM 82 C PHE A 6 -1.414 8.744 2.742 1.00 0.00 C ATOM 83 O PHE A 6 -1.792 9.865 3.097 1.00 0.00 O ATOM 84 CB PHE A 6 -0.855 9.261 0.312 1.00 0.00 C ATOM 85 CG PHE A 6 0.643 9.186 0.408 1.00 0.00 C ATOM 86 CD1 PHE A 6 1.303 8.100 -0.185 1.00 0.00 C ATOM 87 CD2 PHE A 6 1.373 10.163 1.104 1.00 0.00 C ATOM 88 CE1 PHE A 6 2.694 7.976 -0.077 1.00 0.00 C ATOM 89 CE2 PHE A 6 2.763 10.025 1.240 1.00 0.00 C ATOM 90 CZ PHE A 6 3.416 8.924 0.666 1.00 0.00 C ATOM 0 H PHE A 6 -3.155 9.006 0.132 1.00 0.00 H new ATOM 0 HA PHE A 6 -1.157 7.309 1.223 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -1.157 9.030 -0.709 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -1.173 10.284 0.515 1.00 0.00 H new ATOM 0 HD1 PHE A 6 0.737 7.357 -0.727 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.868 11.016 1.532 1.00 0.00 H new ATOM 0 HE1 PHE A 6 3.207 7.158 -0.561 1.00 0.00 H new ATOM 0 HE2 PHE A 6 3.329 10.765 1.786 1.00 0.00 H new ATOM 0 HZ PHE A 6 4.481 8.805 0.796 1.00 0.00 H new ATOM 100 N THR A 7 -0.810 7.898 3.582 1.00 0.00 N ATOM 101 CA THR A 7 -0.554 8.169 4.998 1.00 0.00 C ATOM 102 C THR A 7 0.916 7.853 5.347 1.00 0.00 C ATOM 103 O THR A 7 1.237 6.720 5.716 1.00 0.00 O ATOM 104 CB THR A 7 -1.581 7.446 5.897 1.00 0.00 C ATOM 105 OG1 THR A 7 -1.711 6.068 5.633 1.00 0.00 O ATOM 106 CG2 THR A 7 -2.997 7.994 5.725 1.00 0.00 C ATOM 0 H THR A 7 -0.477 6.980 3.286 1.00 0.00 H new ATOM 0 HA THR A 7 -0.694 9.232 5.195 1.00 0.00 H new ATOM 0 HB THR A 7 -1.180 7.617 6.896 1.00 0.00 H new ATOM 0 HG1 THR A 7 -0.985 5.778 5.041 1.00 0.00 H new ATOM 0 HG21 THR A 7 -3.679 7.451 6.379 1.00 0.00 H new ATOM 0 HG22 THR A 7 -3.011 9.053 5.984 1.00 0.00 H new ATOM 0 HG23 THR A 7 -3.312 7.870 4.689 1.00 0.00 H new ATOM 114 N PRO A 8 1.841 8.819 5.215 1.00 0.00 N ATOM 115 CA PRO A 8 3.274 8.591 5.389 1.00 0.00 C ATOM 116 C PRO A 8 3.681 8.290 6.834 1.00 0.00 C ATOM 117 O PRO A 8 4.757 7.733 7.047 1.00 0.00 O ATOM 118 CB PRO A 8 3.953 9.869 4.894 1.00 0.00 C ATOM 119 CG PRO A 8 2.887 10.929 5.154 1.00 0.00 C ATOM 120 CD PRO A 8 1.595 10.199 4.835 1.00 0.00 C ATOM 0 HA PRO A 8 3.576 7.705 4.831 1.00 0.00 H new ATOM 0 HB2 PRO A 8 4.874 10.077 5.439 1.00 0.00 H new ATOM 0 HB3 PRO A 8 4.215 9.807 3.838 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.909 11.279 6.186 1.00 0.00 H new ATOM 0 HG3 PRO A 8 3.024 11.804 4.518 1.00 0.00 H new ATOM 0 HD2 PRO A 8 0.757 10.618 5.391 1.00 0.00 H new ATOM 0 HD3 PRO A 8 1.347 10.279 3.777 1.00 0.00 H new ATOM 128 N ASP A 9 2.860 8.592 7.847 1.00 0.00 N ATOM 129 CA ASP A 9 3.198 8.286 9.237 1.00 0.00 C ATOM 130 C ASP A 9 3.418 6.794 9.435 1.00 0.00 C ATOM 131 O ASP A 9 4.274 6.384 10.220 1.00 0.00 O ATOM 132 CB ASP A 9 2.084 8.754 10.178 1.00 0.00 C ATOM 133 CG ASP A 9 2.248 10.205 10.615 1.00 0.00 C ATOM 134 OD1 ASP A 9 3.396 10.642 10.859 1.00 0.00 O ATOM 135 OD2 ASP A 9 1.220 10.906 10.731 1.00 0.00 O ATOM 0 H ASP A 9 1.956 9.049 7.727 1.00 0.00 H new ATOM 0 HA ASP A 9 4.122 8.815 9.470 1.00 0.00 H new ATOM 0 HB2 ASP A 9 1.121 8.636 9.680 1.00 0.00 H new ATOM 0 HB3 ASP A 9 2.067 8.114 11.060 1.00 0.00 H new ATOM 140 N THR A 10 2.704 5.977 8.671 1.00 0.00 N ATOM 141 CA THR A 10 2.675 4.535 8.797 1.00 0.00 C ATOM 142 C THR A 10 3.457 3.869 7.652 1.00 0.00 C ATOM 143 O THR A 10 3.378 2.642 7.530 1.00 0.00 O ATOM 144 CB THR A 10 1.195 4.102 8.977 1.00 0.00 C ATOM 145 OG1 THR A 10 0.983 2.701 8.875 1.00 0.00 O ATOM 146 CG2 THR A 10 0.213 4.775 8.014 1.00 0.00 C ATOM 0 H THR A 10 2.107 6.320 7.918 1.00 0.00 H new ATOM 0 HA THR A 10 3.202 4.183 9.684 1.00 0.00 H new ATOM 0 HB THR A 10 0.992 4.436 9.995 1.00 0.00 H new ATOM 0 HG1 THR A 10 1.723 2.294 8.378 1.00 0.00 H new ATOM 0 HG21 THR A 10 -0.796 4.413 8.212 1.00 0.00 H new ATOM 0 HG22 THR A 10 0.246 5.855 8.157 1.00 0.00 H new ATOM 0 HG23 THR A 10 0.489 4.536 6.987 1.00 0.00 H new ATOM 154 N CYS A 11 4.192 4.624 6.820 1.00 0.00 N ATOM 155 CA CYS A 11 4.856 4.108 5.630 1.00 0.00 C ATOM 156 C CYS A 11 6.139 4.892 5.332 1.00 0.00 C ATOM 157 O CYS A 11 6.096 6.102 5.135 1.00 0.00 O ATOM 158 CB CYS A 11 3.879 4.216 4.454 1.00 0.00 C ATOM 159 SG CYS A 11 4.007 2.847 3.274 1.00 0.00 S ATOM 0 H CYS A 11 4.339 5.623 6.964 1.00 0.00 H new ATOM 0 HA CYS A 11 5.140 3.068 5.791 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.861 4.256 4.841 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.058 5.154 3.929 1.00 0.00 H new ATOM 164 N ALA A 12 7.280 4.211 5.216 1.00 0.00 N ATOM 165 CA ALA A 12 8.599 4.783 4.947 1.00 0.00 C ATOM 166 C ALA A 12 8.770 5.188 3.473 1.00 0.00 C ATOM 167 O ALA A 12 9.899 5.270 2.970 1.00 0.00 O ATOM 168 CB ALA A 12 9.660 3.752 5.349 1.00 0.00 C ATOM 0 H ALA A 12 7.310 3.196 5.312 1.00 0.00 H new ATOM 0 HA ALA A 12 8.711 5.696 5.531 1.00 0.00 H new ATOM 0 HB1 ALA A 12 10.653 4.158 5.157 1.00 0.00 H new ATOM 0 HB2 ALA A 12 9.561 3.523 6.410 1.00 0.00 H new ATOM 0 HB3 ALA A 12 9.521 2.841 4.767 1.00 0.00 H new ATOM 174 N TYR A 13 7.664 5.353 2.749 1.00 0.00 N ATOM 175 CA TYR A 13 7.636 5.752 1.357 1.00 0.00 C ATOM 176 C TYR A 13 7.088 7.170 1.287 1.00 0.00 C ATOM 177 O TYR A 13 6.346 7.589 2.182 1.00 0.00 O ATOM 178 CB TYR A 13 6.798 4.769 0.522 1.00 0.00 C ATOM 179 CG TYR A 13 7.546 3.527 0.080 1.00 0.00 C ATOM 180 CD1 TYR A 13 8.332 2.759 0.965 1.00 0.00 C ATOM 181 CD2 TYR A 13 7.497 3.176 -1.277 1.00 0.00 C ATOM 182 CE1 TYR A 13 9.122 1.704 0.480 1.00 0.00 C ATOM 183 CE2 TYR A 13 8.290 2.133 -1.769 1.00 0.00 C ATOM 184 CZ TYR A 13 9.123 1.404 -0.899 1.00 0.00 C ATOM 185 OH TYR A 13 9.946 0.453 -1.415 1.00 0.00 O ATOM 0 H TYR A 13 6.732 5.205 3.137 1.00 0.00 H new ATOM 0 HA TYR A 13 8.641 5.732 0.935 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.928 4.466 1.105 1.00 0.00 H new ATOM 0 HB3 TYR A 13 6.425 5.288 -0.361 1.00 0.00 H new ATOM 0 HD1 TYR A 13 8.326 2.984 2.021 1.00 0.00 H new ATOM 0 HD2 TYR A 13 6.843 3.714 -1.947 1.00 0.00 H new ATOM 0 HE1 TYR A 13 9.727 1.124 1.161 1.00 0.00 H new ATOM 0 HE2 TYR A 13 8.263 1.886 -2.820 1.00 0.00 H new ATOM 0 HH TYR A 13 9.804 0.387 -2.382 1.00 0.00 H new ATOM 195 N GLY A 14 7.418 7.892 0.218 1.00 0.00 N ATOM 196 CA GLY A 14 7.044 9.289 0.062 1.00 0.00 C ATOM 197 C GLY A 14 6.164 9.564 -1.155 1.00 0.00 C ATOM 198 O GLY A 14 5.773 10.712 -1.349 1.00 0.00 O ATOM 0 H GLY A 14 7.955 7.519 -0.565 1.00 0.00 H new ATOM 0 HA2 GLY A 14 6.518 9.616 0.959 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.950 9.891 -0.014 1.00 0.00 H new ATOM 202 N ASP A 15 5.812 8.553 -1.957 1.00 0.00 N ATOM 203 CA ASP A 15 5.003 8.738 -3.162 1.00 0.00 C ATOM 204 C ASP A 15 3.963 7.643 -3.252 1.00 0.00 C ATOM 205 O ASP A 15 4.254 6.473 -3.001 1.00 0.00 O ATOM 206 CB ASP A 15 5.863 8.734 -4.429 1.00 0.00 C ATOM 207 CG ASP A 15 6.736 9.971 -4.574 1.00 0.00 C ATOM 208 OD1 ASP A 15 6.199 11.100 -4.513 1.00 0.00 O ATOM 209 OD2 ASP A 15 7.969 9.802 -4.733 1.00 0.00 O ATOM 0 H ASP A 15 6.081 7.584 -1.787 1.00 0.00 H new ATOM 0 HA ASP A 15 4.516 9.710 -3.090 1.00 0.00 H new ATOM 0 HB2 ASP A 15 6.499 7.849 -4.424 1.00 0.00 H new ATOM 0 HB3 ASP A 15 5.212 8.654 -5.300 1.00 0.00 H new ATOM 214 N SER A 16 2.747 8.029 -3.615 1.00 0.00 N ATOM 215 CA SER A 16 1.548 7.213 -3.577 1.00 0.00 C ATOM 216 C SER A 16 1.557 6.078 -4.602 1.00 0.00 C ATOM 217 O SER A 16 1.300 4.932 -4.237 1.00 0.00 O ATOM 218 CB SER A 16 0.331 8.132 -3.747 1.00 0.00 C ATOM 219 OG SER A 16 0.637 9.351 -4.413 1.00 0.00 O ATOM 0 H SER A 16 2.565 8.971 -3.962 1.00 0.00 H new ATOM 0 HA SER A 16 1.501 6.711 -2.611 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.440 7.603 -4.307 1.00 0.00 H new ATOM 0 HB3 SER A 16 -0.086 8.357 -2.765 1.00 0.00 H new ATOM 0 HG SER A 16 0.281 10.104 -3.897 1.00 0.00 H new ATOM 225 N ASN A 17 1.878 6.355 -5.870 1.00 0.00 N ATOM 226 CA ASN A 17 1.998 5.316 -6.898 1.00 0.00 C ATOM 227 C ASN A 17 3.153 4.409 -6.550 1.00 0.00 C ATOM 228 O ASN A 17 3.064 3.213 -6.792 1.00 0.00 O ATOM 229 CB ASN A 17 2.213 5.939 -8.285 1.00 0.00 C ATOM 230 CG ASN A 17 1.773 5.072 -9.461 1.00 0.00 C ATOM 231 OD1 ASN A 17 1.586 3.771 -9.322 1.00 0.00 O flip ATOM 232 ND2 ASN A 17 1.605 5.594 -10.559 1.00 0.00 N flip ATOM 0 H ASN A 17 2.061 7.299 -6.211 1.00 0.00 H new ATOM 0 HA ASN A 17 1.073 4.740 -6.930 1.00 0.00 H new ATOM 0 HB2 ASN A 17 1.672 6.885 -8.329 1.00 0.00 H new ATOM 0 HB3 ASN A 17 3.272 6.171 -8.401 1.00 0.00 H new ATOM 0 HD21 ASN A 17 1.747 6.597 -10.674 1.00 0.00 H new ATOM 0 HD22 ASN A 17 1.323 5.024 -11.357 1.00 0.00 H new ATOM 239 N THR A 18 4.232 4.942 -5.989 1.00 0.00 N ATOM 240 CA THR A 18 5.367 4.150 -5.569 1.00 0.00 C ATOM 241 C THR A 18 4.938 3.184 -4.452 1.00 0.00 C ATOM 242 O THR A 18 5.157 1.978 -4.573 1.00 0.00 O ATOM 243 CB THR A 18 6.498 5.116 -5.197 1.00 0.00 C ATOM 244 OG1 THR A 18 6.701 6.024 -6.273 1.00 0.00 O ATOM 245 CG2 THR A 18 7.799 4.395 -4.883 1.00 0.00 C ATOM 0 H THR A 18 4.338 5.941 -5.815 1.00 0.00 H new ATOM 0 HA THR A 18 5.748 3.507 -6.363 1.00 0.00 H new ATOM 0 HB THR A 18 6.200 5.648 -4.293 1.00 0.00 H new ATOM 0 HG1 THR A 18 7.422 6.647 -6.044 1.00 0.00 H new ATOM 0 HG21 THR A 18 8.567 5.125 -4.626 1.00 0.00 H new ATOM 0 HG22 THR A 18 7.646 3.718 -4.043 1.00 0.00 H new ATOM 0 HG23 THR A 18 8.118 3.824 -5.755 1.00 0.00 H new ATOM 253 N ALA A 19 4.277 3.691 -3.406 1.00 0.00 N ATOM 254 CA ALA A 19 3.741 2.925 -2.288 1.00 0.00 C ATOM 255 C ALA A 19 2.776 1.847 -2.778 1.00 0.00 C ATOM 256 O ALA A 19 3.047 0.668 -2.588 1.00 0.00 O ATOM 257 CB ALA A 19 3.057 3.873 -1.300 1.00 0.00 C ATOM 0 H ALA A 19 4.096 4.691 -3.317 1.00 0.00 H new ATOM 0 HA ALA A 19 4.560 2.419 -1.778 1.00 0.00 H new ATOM 0 HB1 ALA A 19 2.656 3.300 -0.464 1.00 0.00 H new ATOM 0 HB2 ALA A 19 3.782 4.597 -0.929 1.00 0.00 H new ATOM 0 HB3 ALA A 19 2.245 4.398 -1.803 1.00 0.00 H new ATOM 263 N TRP A 20 1.686 2.225 -3.449 1.00 0.00 N ATOM 264 CA TRP A 20 0.676 1.308 -3.973 1.00 0.00 C ATOM 265 C TRP A 20 1.327 0.187 -4.783 1.00 0.00 C ATOM 266 O TRP A 20 1.072 -0.994 -4.554 1.00 0.00 O ATOM 267 CB TRP A 20 -0.307 2.097 -4.835 1.00 0.00 C ATOM 268 CG TRP A 20 -1.380 1.276 -5.477 1.00 0.00 C ATOM 269 CD1 TRP A 20 -1.242 0.517 -6.583 1.00 0.00 C ATOM 270 CD2 TRP A 20 -2.762 1.115 -5.068 1.00 0.00 C ATOM 271 NE1 TRP A 20 -2.460 -0.031 -6.932 1.00 0.00 N ATOM 272 CE2 TRP A 20 -3.448 0.348 -6.051 1.00 0.00 C ATOM 273 CE3 TRP A 20 -3.503 1.563 -3.965 1.00 0.00 C ATOM 274 CZ2 TRP A 20 -4.829 0.122 -5.986 1.00 0.00 C ATOM 275 CZ3 TRP A 20 -4.886 1.348 -3.883 1.00 0.00 C ATOM 276 CH2 TRP A 20 -5.555 0.657 -4.909 1.00 0.00 C ATOM 0 H TRP A 20 1.477 3.204 -3.647 1.00 0.00 H new ATOM 0 HA TRP A 20 0.142 0.845 -3.143 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -0.776 2.863 -4.217 1.00 0.00 H new ATOM 0 HB3 TRP A 20 0.251 2.614 -5.616 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -0.316 0.361 -7.117 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -2.609 -0.638 -7.738 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -2.999 2.083 -3.164 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -5.327 -0.454 -6.751 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -5.439 1.714 -3.030 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -6.628 0.538 -4.869 1.00 0.00 H new ATOM 287 N THR A 21 2.173 0.535 -5.750 1.00 0.00 N ATOM 288 CA THR A 21 2.864 -0.429 -6.586 1.00 0.00 C ATOM 289 C THR A 21 3.731 -1.364 -5.729 1.00 0.00 C ATOM 290 O THR A 21 3.676 -2.579 -5.927 1.00 0.00 O ATOM 291 CB THR A 21 3.620 0.363 -7.650 1.00 0.00 C ATOM 292 OG1 THR A 21 2.680 1.012 -8.490 1.00 0.00 O ATOM 293 CG2 THR A 21 4.461 -0.462 -8.592 1.00 0.00 C ATOM 0 H THR A 21 2.397 1.505 -5.973 1.00 0.00 H new ATOM 0 HA THR A 21 2.179 -1.104 -7.099 1.00 0.00 H new ATOM 0 HB THR A 21 4.274 1.025 -7.083 1.00 0.00 H new ATOM 0 HG1 THR A 21 2.569 1.942 -8.200 1.00 0.00 H new ATOM 0 HG21 THR A 21 4.956 0.194 -9.308 1.00 0.00 H new ATOM 0 HG22 THR A 21 5.212 -1.011 -8.024 1.00 0.00 H new ATOM 0 HG23 THR A 21 3.824 -1.167 -9.126 1.00 0.00 H new ATOM 301 N THR A 22 4.448 -0.851 -4.725 1.00 0.00 N ATOM 302 CA THR A 22 5.191 -1.670 -3.770 1.00 0.00 C ATOM 303 C THR A 22 4.233 -2.642 -3.068 1.00 0.00 C ATOM 304 O THR A 22 4.480 -3.847 -3.065 1.00 0.00 O ATOM 305 CB THR A 22 5.951 -0.768 -2.782 1.00 0.00 C ATOM 306 OG1 THR A 22 6.798 0.082 -3.519 1.00 0.00 O ATOM 307 CG2 THR A 22 6.821 -1.553 -1.798 1.00 0.00 C ATOM 0 H THR A 22 4.528 0.151 -4.553 1.00 0.00 H new ATOM 0 HA THR A 22 5.937 -2.270 -4.291 1.00 0.00 H new ATOM 0 HB THR A 22 5.205 -0.221 -2.206 1.00 0.00 H new ATOM 0 HG1 THR A 22 6.288 0.855 -3.839 1.00 0.00 H new ATOM 0 HG21 THR A 22 7.330 -0.859 -1.129 1.00 0.00 H new ATOM 0 HG22 THR A 22 6.193 -2.226 -1.214 1.00 0.00 H new ATOM 0 HG23 THR A 22 7.560 -2.134 -2.349 1.00 0.00 H new ATOM 315 N CYS A 23 3.111 -2.155 -2.536 1.00 0.00 N ATOM 316 CA CYS A 23 2.110 -2.966 -1.860 1.00 0.00 C ATOM 317 C CYS A 23 1.409 -3.978 -2.772 1.00 0.00 C ATOM 318 O CYS A 23 0.682 -4.825 -2.262 1.00 0.00 O ATOM 319 CB CYS A 23 1.020 -2.079 -1.251 1.00 0.00 C ATOM 320 SG CYS A 23 1.372 -0.651 -0.179 1.00 0.00 S ATOM 0 H CYS A 23 2.872 -1.164 -2.566 1.00 0.00 H new ATOM 0 HA CYS A 23 2.664 -3.514 -1.098 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.431 -1.699 -2.086 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.370 -2.740 -0.678 1.00 0.00 H new ATOM 325 N THR A 24 1.593 -3.935 -4.092 1.00 0.00 N ATOM 326 CA THR A 24 0.835 -4.774 -5.013 1.00 0.00 C ATOM 327 C THR A 24 1.736 -5.700 -5.848 1.00 0.00 C ATOM 328 O THR A 24 1.225 -6.453 -6.681 1.00 0.00 O ATOM 329 CB THR A 24 -0.133 -3.895 -5.833 1.00 0.00 C ATOM 330 OG1 THR A 24 0.570 -2.854 -6.481 1.00 0.00 O ATOM 331 CG2 THR A 24 -1.240 -3.226 -5.001 1.00 0.00 C ATOM 0 H THR A 24 2.268 -3.321 -4.548 1.00 0.00 H new ATOM 0 HA THR A 24 0.220 -5.472 -4.444 1.00 0.00 H new ATOM 0 HB THR A 24 -0.597 -4.586 -6.537 1.00 0.00 H new ATOM 0 HG1 THR A 24 0.849 -2.187 -5.820 1.00 0.00 H new ATOM 0 HG21 THR A 24 -1.875 -2.628 -5.654 1.00 0.00 H new ATOM 0 HG22 THR A 24 -1.842 -3.993 -4.513 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.789 -2.583 -4.245 1.00 0.00 H new ATOM 339 N THR A 25 3.055 -5.704 -5.616 1.00 0.00 N ATOM 340 CA THR A 25 4.040 -6.474 -6.381 1.00 0.00 C ATOM 341 C THR A 25 5.079 -7.085 -5.417 1.00 0.00 C ATOM 342 O THR A 25 5.151 -6.660 -4.258 1.00 0.00 O ATOM 343 CB THR A 25 4.710 -5.502 -7.384 1.00 0.00 C ATOM 344 OG1 THR A 25 5.368 -4.457 -6.694 1.00 0.00 O ATOM 345 CG2 THR A 25 3.782 -4.841 -8.406 1.00 0.00 C ATOM 0 H THR A 25 3.477 -5.154 -4.868 1.00 0.00 H new ATOM 0 HA THR A 25 3.570 -7.295 -6.922 1.00 0.00 H new ATOM 0 HB THR A 25 5.391 -6.147 -7.939 1.00 0.00 H new ATOM 0 HG1 THR A 25 4.800 -3.658 -6.692 1.00 0.00 H new ATOM 0 HG21 THR A 25 4.363 -4.184 -9.053 1.00 0.00 H new ATOM 0 HG22 THR A 25 3.299 -5.610 -9.009 1.00 0.00 H new ATOM 0 HG23 THR A 25 3.023 -4.258 -7.885 1.00 0.00 H new ATOM 353 N PRO A 26 5.907 -8.067 -5.831 1.00 0.00 N ATOM 354 CA PRO A 26 6.706 -8.825 -4.872 1.00 0.00 C ATOM 355 C PRO A 26 7.795 -7.971 -4.231 1.00 0.00 C ATOM 356 O PRO A 26 8.373 -7.097 -4.886 1.00 0.00 O ATOM 357 CB PRO A 26 7.273 -10.028 -5.635 1.00 0.00 C ATOM 358 CG PRO A 26 7.231 -9.588 -7.095 1.00 0.00 C ATOM 359 CD PRO A 26 6.014 -8.665 -7.155 1.00 0.00 C ATOM 0 HA PRO A 26 6.094 -9.161 -4.035 1.00 0.00 H new ATOM 0 HB2 PRO A 26 8.289 -10.260 -5.317 1.00 0.00 H new ATOM 0 HB3 PRO A 26 6.675 -10.924 -5.470 1.00 0.00 H new ATOM 0 HG2 PRO A 26 8.144 -9.067 -7.384 1.00 0.00 H new ATOM 0 HG3 PRO A 26 7.123 -10.439 -7.768 1.00 0.00 H new ATOM 0 HD2 PRO A 26 6.140 -7.900 -7.921 1.00 0.00 H new ATOM 0 HD3 PRO A 26 5.112 -9.222 -7.407 1.00 0.00 H new ATOM 367 N GLY A 27 8.087 -8.241 -2.961 1.00 0.00 N ATOM 368 CA GLY A 27 9.115 -7.560 -2.192 1.00 0.00 C ATOM 369 C GLY A 27 8.796 -7.633 -0.704 1.00 0.00 C ATOM 370 O GLY A 27 7.906 -8.383 -0.287 1.00 0.00 O ATOM 0 H GLY A 27 7.599 -8.960 -2.427 1.00 0.00 H new ATOM 0 HA2 GLY A 27 10.086 -8.016 -2.386 1.00 0.00 H new ATOM 0 HA3 GLY A 27 9.184 -6.518 -2.506 1.00 0.00 H new ATOM 374 N GLN A 28 9.521 -6.858 0.110 1.00 0.00 N ATOM 375 CA GLN A 28 9.453 -6.925 1.567 1.00 0.00 C ATOM 376 C GLN A 28 8.033 -6.796 2.108 1.00 0.00 C ATOM 377 O GLN A 28 7.730 -7.352 3.165 1.00 0.00 O ATOM 378 CB GLN A 28 10.391 -5.901 2.234 1.00 0.00 C ATOM 379 CG GLN A 28 10.038 -4.408 2.130 1.00 0.00 C ATOM 380 CD GLN A 28 10.066 -3.896 0.699 1.00 0.00 C ATOM 381 OE1 GLN A 28 11.124 -3.803 0.082 1.00 0.00 O ATOM 382 NE2 GLN A 28 8.922 -3.571 0.127 1.00 0.00 N ATOM 0 H GLN A 28 10.179 -6.158 -0.233 1.00 0.00 H new ATOM 0 HA GLN A 28 9.799 -7.924 1.831 1.00 0.00 H new ATOM 0 HB2 GLN A 28 10.458 -6.153 3.292 1.00 0.00 H new ATOM 0 HB3 GLN A 28 11.386 -6.037 1.810 1.00 0.00 H new ATOM 0 HG2 GLN A 28 9.046 -4.243 2.551 1.00 0.00 H new ATOM 0 HG3 GLN A 28 10.740 -3.830 2.732 1.00 0.00 H new ATOM 0 HE21 GLN A 28 8.050 -3.652 0.649 1.00 0.00 H new ATOM 0 HE22 GLN A 28 8.910 -3.239 -0.837 1.00 0.00 H new ATOM 391 N THR A 29 7.166 -6.080 1.397 1.00 0.00 N ATOM 392 CA THR A 29 5.811 -5.784 1.797 1.00 0.00 C ATOM 393 C THR A 29 5.034 -5.591 0.487 1.00 0.00 C ATOM 394 O THR A 29 4.992 -4.475 -0.037 1.00 0.00 O ATOM 395 CB THR A 29 5.791 -4.526 2.691 1.00 0.00 C ATOM 396 OG1 THR A 29 6.402 -3.442 2.004 1.00 0.00 O ATOM 397 CG2 THR A 29 6.457 -4.671 4.062 1.00 0.00 C ATOM 0 H THR A 29 7.407 -5.678 0.491 1.00 0.00 H new ATOM 0 HA THR A 29 5.358 -6.578 2.391 1.00 0.00 H new ATOM 0 HB THR A 29 4.734 -4.349 2.892 1.00 0.00 H new ATOM 0 HG1 THR A 29 6.127 -3.454 1.063 1.00 0.00 H new ATOM 0 HG21 THR A 29 6.384 -3.728 4.604 1.00 0.00 H new ATOM 0 HG22 THR A 29 5.955 -5.455 4.629 1.00 0.00 H new ATOM 0 HG23 THR A 29 7.507 -4.934 3.931 1.00 0.00 H new ATOM 405 N CYS A 30 4.480 -6.670 -0.066 1.00 0.00 N ATOM 406 CA CYS A 30 3.396 -6.601 -1.035 1.00 0.00 C ATOM 407 C CYS A 30 2.124 -6.318 -0.233 1.00 0.00 C ATOM 408 O CYS A 30 2.140 -5.391 0.560 1.00 0.00 O ATOM 409 CB CYS A 30 3.366 -7.880 -1.882 1.00 0.00 C ATOM 410 SG CYS A 30 2.111 -7.864 -3.196 1.00 0.00 S ATOM 0 H CYS A 30 4.776 -7.622 0.150 1.00 0.00 H new ATOM 0 HA CYS A 30 3.518 -5.802 -1.767 1.00 0.00 H new ATOM 0 HB2 CYS A 30 4.347 -8.029 -2.332 1.00 0.00 H new ATOM 0 HB3 CYS A 30 3.183 -8.733 -1.228 1.00 0.00 H new ATOM 0 HG CYS A 30 2.493 -8.636 -4.170 1.00 0.00 H new ATOM 415 N TYR A 31 1.068 -7.114 -0.378 1.00 0.00 N ATOM 416 CA TYR A 31 -0.239 -7.060 0.279 1.00 0.00 C ATOM 417 C TYR A 31 -0.184 -6.413 1.670 1.00 0.00 C ATOM 418 O TYR A 31 -0.897 -5.463 1.968 1.00 0.00 O ATOM 419 CB TYR A 31 -0.767 -8.509 0.278 1.00 0.00 C ATOM 420 CG TYR A 31 -2.132 -8.743 0.889 1.00 0.00 C ATOM 421 CD1 TYR A 31 -2.251 -8.861 2.285 1.00 0.00 C ATOM 422 CD2 TYR A 31 -3.284 -8.810 0.078 1.00 0.00 C ATOM 423 CE1 TYR A 31 -3.505 -9.051 2.874 1.00 0.00 C ATOM 424 CE2 TYR A 31 -4.557 -8.925 0.668 1.00 0.00 C ATOM 425 CZ TYR A 31 -4.666 -9.064 2.070 1.00 0.00 C ATOM 426 OH TYR A 31 -5.891 -9.180 2.648 1.00 0.00 O ATOM 0 H TYR A 31 1.110 -7.898 -1.029 1.00 0.00 H new ATOM 0 HA TYR A 31 -0.928 -6.408 -0.258 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -0.793 -8.859 -0.754 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -0.047 -9.132 0.808 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -1.369 -8.805 2.906 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -3.189 -8.773 -0.997 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -3.586 -9.188 3.942 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -5.445 -8.907 0.053 1.00 0.00 H new ATOM 0 HH TYR A 31 -6.583 -9.171 1.954 1.00 0.00 H new ATOM 436 N THR A 32 0.744 -6.835 2.523 1.00 0.00 N ATOM 437 CA THR A 32 0.858 -6.311 3.884 1.00 0.00 C ATOM 438 C THR A 32 1.069 -4.782 3.967 1.00 0.00 C ATOM 439 O THR A 32 0.613 -4.120 4.902 1.00 0.00 O ATOM 440 CB THR A 32 1.985 -7.048 4.623 1.00 0.00 C ATOM 441 OG1 THR A 32 2.361 -8.284 4.016 1.00 0.00 O ATOM 442 CG2 THR A 32 1.498 -7.301 6.038 1.00 0.00 C ATOM 0 H THR A 32 1.437 -7.547 2.294 1.00 0.00 H new ATOM 0 HA THR A 32 -0.103 -6.494 4.364 1.00 0.00 H new ATOM 0 HB THR A 32 2.878 -6.424 4.594 1.00 0.00 H new ATOM 0 HG1 THR A 32 3.082 -8.698 4.535 1.00 0.00 H new ATOM 0 HG21 THR A 32 2.271 -7.825 6.601 1.00 0.00 H new ATOM 0 HG22 THR A 32 1.278 -6.350 6.523 1.00 0.00 H new ATOM 0 HG23 THR A 32 0.595 -7.910 6.008 1.00 0.00 H new ATOM 450 N CYS A 33 1.747 -4.201 2.981 1.00 0.00 N ATOM 451 CA CYS A 33 1.933 -2.770 2.826 1.00 0.00 C ATOM 452 C CYS A 33 0.598 -2.070 2.635 1.00 0.00 C ATOM 453 O CYS A 33 0.423 -1.032 3.249 1.00 0.00 O ATOM 454 CB CYS A 33 2.974 -2.522 1.723 1.00 0.00 C ATOM 455 SG CYS A 33 3.123 -0.970 0.802 1.00 0.00 S ATOM 0 H CYS A 33 2.198 -4.740 2.241 1.00 0.00 H new ATOM 0 HA CYS A 33 2.339 -2.322 3.733 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.948 -2.701 2.178 1.00 0.00 H new ATOM 0 HB3 CYS A 33 2.822 -3.304 0.979 1.00 0.00 H new ATOM 460 N CYS A 34 -0.383 -2.633 1.925 1.00 0.00 N ATOM 461 CA CYS A 34 -1.707 -2.018 1.813 1.00 0.00 C ATOM 462 C CYS A 34 -2.263 -1.654 3.195 1.00 0.00 C ATOM 463 O CYS A 34 -2.865 -0.593 3.346 1.00 0.00 O ATOM 464 CB CYS A 34 -2.665 -2.969 1.123 1.00 0.00 C ATOM 465 SG CYS A 34 -2.254 -3.424 -0.578 1.00 0.00 S ATOM 0 H CYS A 34 -0.285 -3.513 1.419 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.605 -1.106 1.225 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.728 -3.882 1.716 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -3.657 -2.518 1.126 1.00 0.00 H new ATOM 470 N SER A 35 -2.015 -2.514 4.190 1.00 0.00 N ATOM 471 CA SER A 35 -2.441 -2.321 5.566 1.00 0.00 C ATOM 472 C SER A 35 -1.637 -1.194 6.197 1.00 0.00 C ATOM 473 O SER A 35 -2.192 -0.177 6.610 1.00 0.00 O ATOM 474 CB SER A 35 -2.311 -3.618 6.381 1.00 0.00 C ATOM 475 OG SER A 35 -2.790 -4.749 5.683 1.00 0.00 O ATOM 0 H SER A 35 -1.499 -3.383 4.049 1.00 0.00 H new ATOM 0 HA SER A 35 -3.496 -2.047 5.568 1.00 0.00 H new ATOM 0 HB2 SER A 35 -1.265 -3.774 6.644 1.00 0.00 H new ATOM 0 HB3 SER A 35 -2.862 -3.512 7.315 1.00 0.00 H new ATOM 0 HG SER A 35 -2.684 -5.547 6.242 1.00 0.00 H new ATOM 481 N SER A 36 -0.315 -1.351 6.262 1.00 0.00 N ATOM 482 CA SER A 36 0.562 -0.387 6.898 1.00 0.00 C ATOM 483 C SER A 36 1.121 0.529 5.817 1.00 0.00 C ATOM 484 O SER A 36 2.329 0.558 5.576 1.00 0.00 O ATOM 485 CB SER A 36 1.623 -1.105 7.729 1.00 0.00 C ATOM 486 OG SER A 36 0.982 -1.873 8.728 1.00 0.00 O ATOM 0 H SER A 36 0.173 -2.157 5.871 1.00 0.00 H new ATOM 0 HA SER A 36 0.024 0.241 7.609 1.00 0.00 H new ATOM 0 HB2 SER A 36 2.230 -1.748 7.091 1.00 0.00 H new ATOM 0 HB3 SER A 36 2.298 -0.381 8.186 1.00 0.00 H new ATOM 0 HG SER A 36 1.656 -2.339 9.265 1.00 0.00 H new ATOM 492 N CYS A 37 0.234 1.267 5.149 1.00 0.00 N ATOM 493 CA CYS A 37 0.645 2.372 4.312 1.00 0.00 C ATOM 494 C CYS A 37 -0.425 3.444 4.162 1.00 0.00 C ATOM 495 O CYS A 37 -0.049 4.613 4.125 1.00 0.00 O ATOM 496 CB CYS A 37 1.080 1.886 2.923 1.00 0.00 C ATOM 497 SG CYS A 37 2.321 2.942 2.123 1.00 0.00 S ATOM 0 H CYS A 37 -0.774 1.112 5.178 1.00 0.00 H new ATOM 0 HA CYS A 37 1.493 2.826 4.824 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.481 0.876 3.012 1.00 0.00 H new ATOM 0 HB3 CYS A 37 0.202 1.825 2.280 1.00 0.00 H new ATOM 502 N PHE A 38 -1.701 3.075 4.001 1.00 0.00 N ATOM 503 CA PHE A 38 -2.772 3.931 3.489 1.00 0.00 C ATOM 504 C PHE A 38 -3.923 3.995 4.488 1.00 0.00 C ATOM 505 O PHE A 38 -4.044 3.138 5.373 1.00 0.00 O ATOM 506 CB PHE A 38 -3.265 3.381 2.136 1.00 0.00 C ATOM 507 CG PHE A 38 -2.525 3.820 0.878 1.00 0.00 C ATOM 508 CD1 PHE A 38 -1.203 4.308 0.892 1.00 0.00 C ATOM 509 CD2 PHE A 38 -3.199 3.749 -0.352 1.00 0.00 C ATOM 510 CE1 PHE A 38 -0.570 4.727 -0.287 1.00 0.00 C ATOM 511 CE2 PHE A 38 -2.580 4.198 -1.526 1.00 0.00 C ATOM 512 CZ PHE A 38 -1.264 4.686 -1.504 1.00 0.00 C ATOM 0 H PHE A 38 -2.026 2.136 4.233 1.00 0.00 H new ATOM 0 HA PHE A 38 -2.387 4.941 3.346 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.228 2.293 2.184 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -4.313 3.660 2.023 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -0.667 4.360 1.828 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -4.200 3.346 -0.393 1.00 0.00 H new ATOM 0 HE1 PHE A 38 0.450 5.081 -0.257 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -3.122 4.168 -2.460 1.00 0.00 H new ATOM 0 HZ PHE A 38 -0.792 5.026 -2.414 1.00 0.00 H new ATOM 522 N ASP A 39 -4.809 4.981 4.324 1.00 0.00 N ATOM 523 CA ASP A 39 -6.077 5.019 5.047 1.00 0.00 C ATOM 524 C ASP A 39 -6.894 3.795 4.702 1.00 0.00 C ATOM 525 O ASP A 39 -6.724 3.214 3.635 1.00 0.00 O ATOM 526 CB ASP A 39 -6.976 6.201 4.663 1.00 0.00 C ATOM 527 CG ASP A 39 -6.449 7.563 5.076 1.00 0.00 C ATOM 528 OD1 ASP A 39 -6.284 7.757 6.303 1.00 0.00 O ATOM 529 OD2 ASP A 39 -6.325 8.437 4.186 1.00 0.00 O ATOM 0 H ASP A 39 -4.667 5.768 3.691 1.00 0.00 H new ATOM 0 HA ASP A 39 -5.798 5.089 6.098 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -7.118 6.195 3.582 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -7.957 6.055 5.115 1.00 0.00 H new ATOM 534 N VAL A 40 -7.889 3.521 5.533 1.00 0.00 N ATOM 535 CA VAL A 40 -8.916 2.514 5.360 1.00 0.00 C ATOM 536 C VAL A 40 -9.413 2.399 3.906 1.00 0.00 C ATOM 537 O VAL A 40 -9.400 1.308 3.329 1.00 0.00 O ATOM 538 CB VAL A 40 -10.018 2.816 6.400 1.00 0.00 C ATOM 539 CG1 VAL A 40 -10.556 4.263 6.386 1.00 0.00 C ATOM 540 CG2 VAL A 40 -11.197 1.864 6.244 1.00 0.00 C ATOM 0 H VAL A 40 -8.004 4.035 6.406 1.00 0.00 H new ATOM 0 HA VAL A 40 -8.517 1.517 5.545 1.00 0.00 H new ATOM 0 HB VAL A 40 -9.518 2.673 7.358 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -11.324 4.373 7.151 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -9.740 4.957 6.589 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -10.984 4.483 5.408 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -11.957 2.100 6.989 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -11.622 1.971 5.246 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -10.857 0.838 6.385 1.00 0.00 H new ATOM 550 N VAL A 41 -9.815 3.520 3.296 1.00 0.00 N ATOM 551 CA VAL A 41 -10.401 3.549 1.961 1.00 0.00 C ATOM 552 C VAL A 41 -9.405 2.985 0.938 1.00 0.00 C ATOM 553 O VAL A 41 -9.796 2.231 0.040 1.00 0.00 O ATOM 554 CB VAL A 41 -10.844 4.993 1.626 1.00 0.00 C ATOM 555 CG1 VAL A 41 -11.656 5.057 0.329 1.00 0.00 C ATOM 556 CG2 VAL A 41 -11.712 5.604 2.739 1.00 0.00 C ATOM 0 H VAL A 41 -9.739 4.442 3.726 1.00 0.00 H new ATOM 0 HA VAL A 41 -11.287 2.916 1.923 1.00 0.00 H new ATOM 0 HB VAL A 41 -9.919 5.559 1.519 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -11.946 6.089 0.132 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -11.050 4.686 -0.498 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -12.550 4.441 0.429 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -12.000 6.618 2.461 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -12.607 4.998 2.877 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -11.145 5.630 3.670 1.00 0.00 H new ATOM 566 N GLY A 42 -8.120 3.313 1.095 1.00 0.00 N ATOM 567 CA GLY A 42 -7.076 2.920 0.174 1.00 0.00 C ATOM 568 C GLY A 42 -6.471 1.576 0.515 1.00 0.00 C ATOM 569 O GLY A 42 -6.093 0.860 -0.405 1.00 0.00 O ATOM 0 H GLY A 42 -7.781 3.868 1.881 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -7.483 2.884 -0.836 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -6.292 3.677 0.175 1.00 0.00 H new ATOM 573 N GLU A 43 -6.413 1.209 1.793 1.00 0.00 N ATOM 574 CA GLU A 43 -6.015 -0.103 2.269 1.00 0.00 C ATOM 575 C GLU A 43 -6.829 -1.159 1.538 1.00 0.00 C ATOM 576 O GLU A 43 -6.252 -1.985 0.834 1.00 0.00 O ATOM 577 CB GLU A 43 -6.179 -0.201 3.796 1.00 0.00 C ATOM 578 CG GLU A 43 -5.953 -1.638 4.293 1.00 0.00 C ATOM 579 CD GLU A 43 -6.022 -1.778 5.811 1.00 0.00 C ATOM 580 OE1 GLU A 43 -5.396 -0.983 6.547 1.00 0.00 O ATOM 581 OE2 GLU A 43 -6.602 -2.789 6.271 1.00 0.00 O ATOM 0 H GLU A 43 -6.653 1.847 2.552 1.00 0.00 H new ATOM 0 HA GLU A 43 -4.959 -0.271 2.057 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -5.471 0.470 4.283 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -7.178 0.130 4.078 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -6.700 -2.291 3.842 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -4.978 -1.983 3.949 1.00 0.00 H new ATOM 588 N GLN A 44 -8.159 -1.137 1.664 1.00 0.00 N ATOM 589 CA GLN A 44 -8.982 -2.184 1.103 1.00 0.00 C ATOM 590 C GLN A 44 -8.930 -2.147 -0.427 1.00 0.00 C ATOM 591 O GLN A 44 -8.955 -3.203 -1.069 1.00 0.00 O ATOM 592 CB GLN A 44 -10.401 -2.047 1.671 1.00 0.00 C ATOM 593 CG GLN A 44 -11.301 -3.105 1.041 1.00 0.00 C ATOM 594 CD GLN A 44 -12.595 -3.358 1.802 1.00 0.00 C ATOM 595 OE1 GLN A 44 -13.687 -3.114 1.303 1.00 0.00 O ATOM 596 NE2 GLN A 44 -12.506 -4.001 2.952 1.00 0.00 N ATOM 0 H GLN A 44 -8.676 -0.404 2.149 1.00 0.00 H new ATOM 0 HA GLN A 44 -8.605 -3.167 1.385 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -10.384 -2.166 2.754 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -10.793 -1.051 1.465 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -11.545 -2.799 0.024 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -10.747 -4.041 0.968 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -11.591 -4.198 3.357 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -13.353 -4.301 3.436 1.00 0.00 H new ATOM 605 N ALA A 45 -8.841 -0.946 -1.014 1.00 0.00 N ATOM 606 CA ALA A 45 -8.710 -0.796 -2.453 1.00 0.00 C ATOM 607 C ALA A 45 -7.375 -1.356 -2.963 1.00 0.00 C ATOM 608 O ALA A 45 -7.319 -1.847 -4.089 1.00 0.00 O ATOM 609 CB ALA A 45 -8.863 0.678 -2.848 1.00 0.00 C ATOM 0 H ALA A 45 -8.858 -0.064 -0.502 1.00 0.00 H new ATOM 0 HA ALA A 45 -9.506 -1.374 -2.922 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -8.763 0.777 -3.929 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -9.845 1.037 -2.540 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -8.090 1.269 -2.356 1.00 0.00 H new ATOM 615 N CYS A 46 -6.321 -1.290 -2.153 1.00 0.00 N ATOM 616 CA CYS A 46 -5.001 -1.821 -2.430 1.00 0.00 C ATOM 617 C CYS A 46 -5.019 -3.332 -2.255 1.00 0.00 C ATOM 618 O CYS A 46 -4.643 -4.020 -3.195 1.00 0.00 O ATOM 619 CB CYS A 46 -3.990 -1.113 -1.522 1.00 0.00 C ATOM 620 SG CYS A 46 -2.273 -1.665 -1.600 1.00 0.00 S ATOM 0 H CYS A 46 -6.374 -0.840 -1.239 1.00 0.00 H new ATOM 0 HA CYS A 46 -4.700 -1.632 -3.460 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -4.013 -0.049 -1.758 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -4.331 -1.218 -0.492 1.00 0.00 H new ATOM 625 N GLN A 47 -5.500 -3.876 -1.128 1.00 0.00 N ATOM 626 CA GLN A 47 -5.588 -5.321 -0.921 1.00 0.00 C ATOM 627 C GLN A 47 -6.300 -6.048 -2.067 1.00 0.00 C ATOM 628 O GLN A 47 -5.872 -7.131 -2.467 1.00 0.00 O ATOM 629 CB GLN A 47 -6.272 -5.666 0.409 1.00 0.00 C ATOM 630 CG GLN A 47 -5.594 -5.207 1.709 1.00 0.00 C ATOM 631 CD GLN A 47 -4.206 -5.796 1.961 1.00 0.00 C ATOM 632 OE1 GLN A 47 -3.460 -6.068 1.038 1.00 0.00 O ATOM 633 NE2 GLN A 47 -3.801 -5.927 3.212 1.00 0.00 N ATOM 0 H GLN A 47 -5.837 -3.325 -0.339 1.00 0.00 H new ATOM 0 HA GLN A 47 -4.556 -5.672 -0.893 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -7.276 -5.242 0.388 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -6.385 -6.749 0.456 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -5.513 -4.120 1.694 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -6.239 -5.467 2.548 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -4.432 -5.697 3.979 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -2.857 -6.258 3.410 1.00 0.00 H new ATOM 642 N MET A 48 -7.372 -5.469 -2.616 1.00 0.00 N ATOM 643 CA MET A 48 -8.085 -6.056 -3.757 1.00 0.00 C ATOM 644 C MET A 48 -7.295 -6.009 -5.076 1.00 0.00 C ATOM 645 O MET A 48 -7.689 -6.640 -6.056 1.00 0.00 O ATOM 646 CB MET A 48 -9.453 -5.396 -3.942 1.00 0.00 C ATOM 647 CG MET A 48 -9.394 -3.943 -4.403 1.00 0.00 C ATOM 648 SD MET A 48 -10.898 -3.325 -5.189 1.00 0.00 S ATOM 649 CE MET A 48 -10.601 -3.983 -6.857 1.00 0.00 C ATOM 0 H MET A 48 -7.768 -4.589 -2.287 1.00 0.00 H new ATOM 0 HA MET A 48 -8.214 -7.110 -3.511 1.00 0.00 H new ATOM 0 HB2 MET A 48 -10.026 -5.972 -4.669 1.00 0.00 H new ATOM 0 HB3 MET A 48 -9.996 -5.443 -2.998 1.00 0.00 H new ATOM 0 HG2 MET A 48 -9.168 -3.314 -3.542 1.00 0.00 H new ATOM 0 HG3 MET A 48 -8.566 -3.834 -5.103 1.00 0.00 H new ATOM 0 HE1 MET A 48 -11.429 -3.707 -7.510 1.00 0.00 H new ATOM 0 HE2 MET A 48 -9.674 -3.568 -7.252 1.00 0.00 H new ATOM 0 HE3 MET A 48 -10.521 -5.069 -6.811 1.00 0.00 H new ATOM 659 N SER A 49 -6.227 -5.223 -5.105 1.00 0.00 N ATOM 660 CA SER A 49 -5.309 -4.971 -6.207 1.00 0.00 C ATOM 661 C SER A 49 -3.944 -5.639 -5.949 1.00 0.00 C ATOM 662 O SER A 49 -3.048 -5.566 -6.794 1.00 0.00 O ATOM 663 CB SER A 49 -5.160 -3.445 -6.352 1.00 0.00 C ATOM 664 OG SER A 49 -5.077 -3.025 -7.700 1.00 0.00 O ATOM 0 H SER A 49 -5.956 -4.694 -4.276 1.00 0.00 H new ATOM 0 HA SER A 49 -5.700 -5.399 -7.130 1.00 0.00 H new ATOM 0 HB2 SER A 49 -6.010 -2.955 -5.876 1.00 0.00 H new ATOM 0 HB3 SER A 49 -4.266 -3.120 -5.820 1.00 0.00 H new ATOM 0 HG SER A 49 -4.410 -3.567 -8.171 1.00 0.00 H new ATOM 670 N ALA A 50 -3.735 -6.236 -4.771 1.00 0.00 N ATOM 671 CA ALA A 50 -2.434 -6.660 -4.296 1.00 0.00 C ATOM 672 C ALA A 50 -2.250 -8.126 -4.623 1.00 0.00 C ATOM 673 O ALA A 50 -2.828 -8.982 -3.959 1.00 0.00 O ATOM 674 CB ALA A 50 -2.295 -6.367 -2.801 1.00 0.00 C ATOM 0 H ALA A 50 -4.489 -6.438 -4.114 1.00 0.00 H new ATOM 0 HA ALA A 50 -1.643 -6.101 -4.796 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -1.313 -6.690 -2.457 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -2.406 -5.296 -2.628 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -3.067 -6.905 -2.251 1.00 0.00 H new ATOM 680 N GLN A 51 -1.450 -8.415 -5.646 1.00 0.00 N ATOM 681 CA GLN A 51 -1.340 -9.726 -6.263 1.00 0.00 C ATOM 682 C GLN A 51 0.093 -10.246 -6.146 1.00 0.00 C ATOM 683 O GLN A 51 0.909 -10.102 -7.061 1.00 0.00 O ATOM 684 CB GLN A 51 -1.846 -9.699 -7.713 1.00 0.00 C ATOM 685 CG GLN A 51 -1.359 -8.471 -8.505 1.00 0.00 C ATOM 686 CD GLN A 51 -1.057 -8.771 -9.968 1.00 0.00 C ATOM 687 OE1 GLN A 51 -1.774 -8.348 -10.871 1.00 0.00 O ATOM 688 NE2 GLN A 51 0.033 -9.475 -10.223 1.00 0.00 N ATOM 0 H GLN A 51 -0.843 -7.719 -6.079 1.00 0.00 H new ATOM 0 HA GLN A 51 -1.982 -10.426 -5.728 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -1.517 -10.605 -8.222 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -2.936 -9.712 -7.711 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -2.118 -7.690 -8.452 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -0.461 -8.076 -8.031 1.00 0.00 H new ATOM 0 HE21 GLN A 51 0.612 -9.815 -9.455 1.00 0.00 H new ATOM 0 HE22 GLN A 51 0.295 -9.678 -11.188 1.00 0.00 H new ATOM 697 N CYS A 52 0.367 -10.894 -5.018 1.00 0.00 N ATOM 698 CA CYS A 52 1.452 -11.832 -4.820 1.00 0.00 C ATOM 699 C CYS A 52 0.859 -13.036 -4.107 1.00 0.00 C ATOM 700 O CYS A 52 0.492 -12.871 -2.924 1.00 0.00 O ATOM 701 CB CYS A 52 2.556 -11.229 -3.972 1.00 0.00 C ATOM 702 SG CYS A 52 3.689 -10.262 -4.974 1.00 0.00 S ATOM 0 H CYS A 52 -0.195 -10.768 -4.177 1.00 0.00 H new ATOM 0 HA CYS A 52 1.895 -12.104 -5.778 1.00 0.00 H new ATOM 0 HB2 CYS A 52 2.120 -10.597 -3.199 1.00 0.00 H new ATOM 0 HB3 CYS A 52 3.103 -12.023 -3.464 1.00 0.00 H new ATOM 0 HG CYS A 52 3.087 -9.877 -6.060 1.00 0.00 H new TER 707 CYS A 52