USER MOD reduce.3.24.130724 H: found=0, std=0, add=319, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 316 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 48 MET CE :methyl 139:sc= -0.0937 (180deg=-0.291) USER MOD Set 1.2: A 49 SER OG : rot 33:sc= 0.367 USER MOD Set 2.1: A 31 TYR OH : rot 92:sc= 0.0316 USER MOD Set 2.2: A 47 GLN : amide:sc= 0.437 K(o=0.47,f=-0.95) USER MOD Set 3.1: A 17 ASN : amide:sc= 0.0588 X(o=0.11,f=0.29) USER MOD Set 3.2: A 21 THR OG1 : rot -170:sc= 0.0511 USER MOD Set 4.1: A 13 TYR OH : rot 179:sc= 0.0377 USER MOD Set 4.2: A 29 THR OG1 : rot 43:sc= 0.527 USER MOD Single : A 1 ASN : amide:sc= -0.747 K(o=-0.75,f=-8.5!) USER MOD Single : A 1 ASN N :NH3+ 153:sc= 1.64 (180deg=1.52) USER MOD Single : A 7 THR OG1 : rot 47:sc= 0.0171 USER MOD Single : A 10 THR OG1 : rot -83:sc= 0.998 USER MOD Single : A 16 SER OG : rot -57:sc= 1.61 USER MOD Single : A 18 THR OG1 : rot 152:sc= 1.23 USER MOD Single : A 22 THR OG1 : rot 104:sc= 1.23 USER MOD Single : A 24 THR OG1 : rot 180:sc= -0.0117 USER MOD Single : A 25 THR OG1 : rot -88:sc= 1.29 USER MOD Single : A 28 GLN :FLIP amide:sc= -0.969 F(o=-1.6,f=-0.97) USER MOD Single : A 30 CYS SG : rot -8:sc= -0.179 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0.00298 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 74:sc= 0.387 USER MOD Single : A 44 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 51 GLN : amide:sc=-0.00068 K(o=-0.00068,f=-0.79) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -8.900 7.897 -4.691 1.00 0.00 N ATOM 2 CA ASN A 1 -7.789 7.351 -5.501 1.00 0.00 C ATOM 3 C ASN A 1 -6.535 7.223 -4.630 1.00 0.00 C ATOM 4 O ASN A 1 -6.522 7.784 -3.539 1.00 0.00 O ATOM 5 CB ASN A 1 -7.611 8.159 -6.801 1.00 0.00 C ATOM 6 CG ASN A 1 -6.749 9.413 -6.665 1.00 0.00 C ATOM 7 OD1 ASN A 1 -5.682 9.411 -6.062 1.00 0.00 O ATOM 8 ND2 ASN A 1 -7.172 10.512 -7.257 1.00 0.00 N ATOM 0 H1 ASN A 1 -9.566 8.401 -5.310 1.00 0.00 H new ATOM 0 H2 ASN A 1 -9.395 7.118 -4.211 1.00 0.00 H new ATOM 0 H3 ASN A 1 -8.521 8.556 -3.981 1.00 0.00 H new ATOM 0 HA ASN A 1 -8.017 6.341 -5.841 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -7.167 7.511 -7.557 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -8.595 8.450 -7.169 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -6.611 11.363 -7.214 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -8.060 10.512 -7.758 1.00 0.00 H new ATOM 15 N PRO A 2 -5.487 6.480 -5.029 1.00 0.00 N ATOM 16 CA PRO A 2 -4.379 6.159 -4.128 1.00 0.00 C ATOM 17 C PRO A 2 -3.480 7.329 -3.711 1.00 0.00 C ATOM 18 O PRO A 2 -2.804 7.202 -2.694 1.00 0.00 O ATOM 19 CB PRO A 2 -3.589 5.054 -4.827 1.00 0.00 C ATOM 20 CG PRO A 2 -3.918 5.253 -6.299 1.00 0.00 C ATOM 21 CD PRO A 2 -5.365 5.717 -6.261 1.00 0.00 C ATOM 0 HA PRO A 2 -4.794 5.849 -3.169 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -2.519 5.146 -4.640 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -3.889 4.066 -4.479 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -3.267 5.995 -6.762 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -3.804 4.330 -6.867 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -5.605 6.330 -7.130 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -6.051 4.870 -6.269 1.00 0.00 H new ATOM 29 N GLU A 3 -3.463 8.468 -4.409 1.00 0.00 N ATOM 30 CA GLU A 3 -2.788 9.650 -3.865 1.00 0.00 C ATOM 31 C GLU A 3 -3.586 10.197 -2.672 1.00 0.00 C ATOM 32 O GLU A 3 -3.001 10.754 -1.742 1.00 0.00 O ATOM 33 CB GLU A 3 -2.639 10.731 -4.943 1.00 0.00 C ATOM 34 CG GLU A 3 -1.375 10.607 -5.813 1.00 0.00 C ATOM 35 CD GLU A 3 -1.310 11.678 -6.917 1.00 0.00 C ATOM 36 OE1 GLU A 3 -2.359 12.267 -7.286 1.00 0.00 O ATOM 37 OE2 GLU A 3 -0.226 11.927 -7.488 1.00 0.00 O ATOM 0 H GLU A 3 -3.895 8.597 -5.324 1.00 0.00 H new ATOM 0 HA GLU A 3 -1.791 9.363 -3.530 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -3.514 10.700 -5.592 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -2.636 11.708 -4.460 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -0.492 10.690 -5.179 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -1.348 9.618 -6.269 1.00 0.00 H new ATOM 44 N ASP A 4 -4.907 10.014 -2.683 1.00 0.00 N ATOM 45 CA ASP A 4 -5.851 10.507 -1.680 1.00 0.00 C ATOM 46 C ASP A 4 -5.801 9.699 -0.393 1.00 0.00 C ATOM 47 O ASP A 4 -6.208 10.186 0.660 1.00 0.00 O ATOM 48 CB ASP A 4 -7.285 10.412 -2.218 1.00 0.00 C ATOM 49 CG ASP A 4 -8.155 11.651 -2.001 1.00 0.00 C ATOM 50 OD1 ASP A 4 -7.840 12.555 -1.191 1.00 0.00 O ATOM 51 OD2 ASP A 4 -9.207 11.735 -2.677 1.00 0.00 O ATOM 0 H ASP A 4 -5.370 9.493 -3.428 1.00 0.00 H new ATOM 0 HA ASP A 4 -5.567 11.538 -1.470 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -7.240 10.204 -3.287 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -7.775 9.559 -1.748 1.00 0.00 H new ATOM 56 N TRP A 5 -5.352 8.447 -0.476 1.00 0.00 N ATOM 57 CA TRP A 5 -5.380 7.532 0.654 1.00 0.00 C ATOM 58 C TRP A 5 -4.014 7.419 1.341 1.00 0.00 C ATOM 59 O TRP A 5 -3.866 6.639 2.278 1.00 0.00 O ATOM 60 CB TRP A 5 -5.938 6.181 0.209 1.00 0.00 C ATOM 61 CG TRP A 5 -7.321 6.260 -0.346 1.00 0.00 C ATOM 62 CD1 TRP A 5 -8.344 6.969 0.180 1.00 0.00 C ATOM 63 CD2 TRP A 5 -7.845 5.642 -1.550 1.00 0.00 C ATOM 64 NE1 TRP A 5 -9.450 6.850 -0.629 1.00 0.00 N ATOM 65 CE2 TRP A 5 -9.189 6.066 -1.726 1.00 0.00 C ATOM 66 CE3 TRP A 5 -7.312 4.771 -2.516 1.00 0.00 C ATOM 67 CZ2 TRP A 5 -9.959 5.669 -2.821 1.00 0.00 C ATOM 68 CZ3 TRP A 5 -8.081 4.333 -3.612 1.00 0.00 C ATOM 69 CH2 TRP A 5 -9.408 4.780 -3.762 1.00 0.00 C ATOM 0 H TRP A 5 -4.961 8.044 -1.327 1.00 0.00 H new ATOM 0 HA TRP A 5 -6.048 7.935 1.415 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -5.277 5.755 -0.545 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -5.935 5.498 1.059 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -8.300 7.541 1.095 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -10.351 7.289 -0.438 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -6.292 4.431 -2.416 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -10.966 6.040 -2.944 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -7.654 3.655 -4.336 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -10.002 4.441 -4.598 1.00 0.00 H new ATOM 80 N PHE A 6 -3.006 8.113 0.808 1.00 0.00 N ATOM 81 CA PHE A 6 -1.596 8.003 1.151 1.00 0.00 C ATOM 82 C PHE A 6 -1.338 8.554 2.557 1.00 0.00 C ATOM 83 O PHE A 6 -1.437 9.767 2.749 1.00 0.00 O ATOM 84 CB PHE A 6 -0.819 8.792 0.084 1.00 0.00 C ATOM 85 CG PHE A 6 0.688 8.853 0.257 1.00 0.00 C ATOM 86 CD1 PHE A 6 1.475 7.724 -0.027 1.00 0.00 C ATOM 87 CD2 PHE A 6 1.319 10.055 0.633 1.00 0.00 C ATOM 88 CE1 PHE A 6 2.873 7.783 0.102 1.00 0.00 C ATOM 89 CE2 PHE A 6 2.714 10.107 0.784 1.00 0.00 C ATOM 90 CZ PHE A 6 3.491 8.964 0.541 1.00 0.00 C ATOM 0 H PHE A 6 -3.168 8.809 0.080 1.00 0.00 H new ATOM 0 HA PHE A 6 -1.272 6.962 1.164 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -1.034 8.353 -0.890 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -1.203 9.812 0.066 1.00 0.00 H new ATOM 0 HD1 PHE A 6 1.003 6.806 -0.346 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.727 10.941 0.806 1.00 0.00 H new ATOM 0 HE1 PHE A 6 3.473 6.918 -0.137 1.00 0.00 H new ATOM 0 HE2 PHE A 6 3.190 11.028 1.088 1.00 0.00 H new ATOM 0 HZ PHE A 6 4.560 8.993 0.691 1.00 0.00 H new ATOM 100 N THR A 7 -0.958 7.702 3.515 1.00 0.00 N ATOM 101 CA THR A 7 -0.686 8.112 4.891 1.00 0.00 C ATOM 102 C THR A 7 0.802 7.882 5.220 1.00 0.00 C ATOM 103 O THR A 7 1.195 6.813 5.695 1.00 0.00 O ATOM 104 CB THR A 7 -1.680 7.423 5.846 1.00 0.00 C ATOM 105 OG1 THR A 7 -1.735 6.026 5.650 1.00 0.00 O ATOM 106 CG2 THR A 7 -3.101 7.939 5.622 1.00 0.00 C ATOM 0 H THR A 7 -0.831 6.703 3.353 1.00 0.00 H new ATOM 0 HA THR A 7 -0.850 9.181 5.023 1.00 0.00 H new ATOM 0 HB THR A 7 -1.321 7.650 6.850 1.00 0.00 H new ATOM 0 HG1 THR A 7 -0.825 5.667 5.594 1.00 0.00 H new ATOM 0 HG21 THR A 7 -3.783 7.437 6.308 1.00 0.00 H new ATOM 0 HG22 THR A 7 -3.131 9.014 5.802 1.00 0.00 H new ATOM 0 HG23 THR A 7 -3.404 7.735 4.595 1.00 0.00 H new ATOM 114 N PRO A 8 1.678 8.866 4.950 1.00 0.00 N ATOM 115 CA PRO A 8 3.116 8.708 5.132 1.00 0.00 C ATOM 116 C PRO A 8 3.498 8.556 6.609 1.00 0.00 C ATOM 117 O PRO A 8 4.522 7.945 6.911 1.00 0.00 O ATOM 118 CB PRO A 8 3.752 9.944 4.490 1.00 0.00 C ATOM 119 CG PRO A 8 2.650 10.999 4.589 1.00 0.00 C ATOM 120 CD PRO A 8 1.372 10.189 4.435 1.00 0.00 C ATOM 0 HA PRO A 8 3.477 7.793 4.662 1.00 0.00 H new ATOM 0 HB2 PRO A 8 4.653 10.253 5.019 1.00 0.00 H new ATOM 0 HB3 PRO A 8 4.038 9.757 3.455 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.681 11.524 5.544 1.00 0.00 H new ATOM 0 HG3 PRO A 8 2.744 11.753 3.808 1.00 0.00 H new ATOM 0 HD2 PRO A 8 0.551 10.644 4.989 1.00 0.00 H new ATOM 0 HD3 PRO A 8 1.063 10.140 3.391 1.00 0.00 H new ATOM 128 N ASP A 9 2.660 9.019 7.544 1.00 0.00 N ATOM 129 CA ASP A 9 2.906 8.906 8.987 1.00 0.00 C ATOM 130 C ASP A 9 3.044 7.450 9.441 1.00 0.00 C ATOM 131 O ASP A 9 3.621 7.205 10.499 1.00 0.00 O ATOM 132 CB ASP A 9 1.780 9.589 9.796 1.00 0.00 C ATOM 133 CG ASP A 9 2.140 10.959 10.375 1.00 0.00 C ATOM 134 OD1 ASP A 9 3.326 11.356 10.393 1.00 0.00 O ATOM 135 OD2 ASP A 9 1.240 11.649 10.901 1.00 0.00 O ATOM 0 H ASP A 9 1.783 9.488 7.318 1.00 0.00 H new ATOM 0 HA ASP A 9 3.852 9.413 9.178 1.00 0.00 H new ATOM 0 HB2 ASP A 9 0.907 9.701 9.153 1.00 0.00 H new ATOM 0 HB3 ASP A 9 1.490 8.930 10.614 1.00 0.00 H new ATOM 140 N THR A 10 2.553 6.483 8.656 1.00 0.00 N ATOM 141 CA THR A 10 2.641 5.053 8.939 1.00 0.00 C ATOM 142 C THR A 10 3.523 4.324 7.904 1.00 0.00 C ATOM 143 O THR A 10 3.853 3.149 8.093 1.00 0.00 O ATOM 144 CB THR A 10 1.205 4.492 9.089 1.00 0.00 C ATOM 145 OG1 THR A 10 1.154 3.107 9.394 1.00 0.00 O ATOM 146 CG2 THR A 10 0.306 4.749 7.877 1.00 0.00 C ATOM 0 H THR A 10 2.070 6.685 7.781 1.00 0.00 H new ATOM 0 HA THR A 10 3.153 4.875 9.885 1.00 0.00 H new ATOM 0 HB THR A 10 0.821 5.055 9.940 1.00 0.00 H new ATOM 0 HG1 THR A 10 1.244 2.587 8.568 1.00 0.00 H new ATOM 0 HG21 THR A 10 -0.682 4.326 8.060 1.00 0.00 H new ATOM 0 HG22 THR A 10 0.216 5.823 7.712 1.00 0.00 H new ATOM 0 HG23 THR A 10 0.743 4.282 6.994 1.00 0.00 H new ATOM 154 N CYS A 11 3.950 4.984 6.824 1.00 0.00 N ATOM 155 CA CYS A 11 4.606 4.358 5.680 1.00 0.00 C ATOM 156 C CYS A 11 6.083 4.774 5.605 1.00 0.00 C ATOM 157 O CYS A 11 6.593 5.431 6.508 1.00 0.00 O ATOM 158 CB CYS A 11 3.817 4.714 4.424 1.00 0.00 C ATOM 159 SG CYS A 11 4.121 3.710 2.935 1.00 0.00 S ATOM 0 H CYS A 11 3.845 5.993 6.722 1.00 0.00 H new ATOM 0 HA CYS A 11 4.612 3.273 5.783 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.755 4.650 4.663 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.026 5.755 4.178 1.00 0.00 H new ATOM 164 N ALA A 12 6.782 4.323 4.560 1.00 0.00 N ATOM 165 CA ALA A 12 8.210 4.515 4.335 1.00 0.00 C ATOM 166 C ALA A 12 8.517 4.700 2.835 1.00 0.00 C ATOM 167 O ALA A 12 9.627 4.394 2.387 1.00 0.00 O ATOM 168 CB ALA A 12 8.966 3.315 4.928 1.00 0.00 C ATOM 0 H ALA A 12 6.341 3.787 3.812 1.00 0.00 H new ATOM 0 HA ALA A 12 8.542 5.426 4.833 1.00 0.00 H new ATOM 0 HB1 ALA A 12 10.036 3.444 4.768 1.00 0.00 H new ATOM 0 HB2 ALA A 12 8.765 3.250 5.997 1.00 0.00 H new ATOM 0 HB3 ALA A 12 8.634 2.399 4.440 1.00 0.00 H new ATOM 174 N TYR A 13 7.533 5.129 2.031 1.00 0.00 N ATOM 175 CA TYR A 13 7.675 5.324 0.591 1.00 0.00 C ATOM 176 C TYR A 13 7.236 6.720 0.196 1.00 0.00 C ATOM 177 O TYR A 13 6.038 6.993 0.132 1.00 0.00 O ATOM 178 CB TYR A 13 6.834 4.296 -0.165 1.00 0.00 C ATOM 179 CG TYR A 13 7.256 2.862 0.097 1.00 0.00 C ATOM 180 CD1 TYR A 13 8.601 2.484 -0.041 1.00 0.00 C ATOM 181 CD2 TYR A 13 6.324 1.931 0.592 1.00 0.00 C ATOM 182 CE1 TYR A 13 9.019 1.193 0.313 1.00 0.00 C ATOM 183 CE2 TYR A 13 6.718 0.618 0.899 1.00 0.00 C ATOM 184 CZ TYR A 13 8.080 0.257 0.799 1.00 0.00 C ATOM 185 OH TYR A 13 8.470 -0.992 1.165 1.00 0.00 O ATOM 0 H TYR A 13 6.600 5.353 2.376 1.00 0.00 H new ATOM 0 HA TYR A 13 8.726 5.195 0.332 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.788 4.416 0.116 1.00 0.00 H new ATOM 0 HB3 TYR A 13 6.902 4.497 -1.234 1.00 0.00 H new ATOM 0 HD1 TYR A 13 9.320 3.194 -0.423 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.296 2.229 0.737 1.00 0.00 H new ATOM 0 HE1 TYR A 13 10.058 0.915 0.214 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.984 -0.111 1.210 1.00 0.00 H new ATOM 0 HH TYR A 13 7.694 -1.495 1.491 1.00 0.00 H new ATOM 195 N GLY A 14 8.183 7.598 -0.099 1.00 0.00 N ATOM 196 CA GLY A 14 7.927 8.998 -0.377 1.00 0.00 C ATOM 197 C GLY A 14 7.195 9.277 -1.687 1.00 0.00 C ATOM 198 O GLY A 14 7.217 10.428 -2.120 1.00 0.00 O ATOM 0 H GLY A 14 9.171 7.349 -0.152 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.342 9.414 0.443 1.00 0.00 H new ATOM 0 HA3 GLY A 14 8.879 9.529 -0.391 1.00 0.00 H new ATOM 202 N ASP A 15 6.557 8.285 -2.328 1.00 0.00 N ATOM 203 CA ASP A 15 5.542 8.565 -3.337 1.00 0.00 C ATOM 204 C ASP A 15 4.372 7.624 -3.185 1.00 0.00 C ATOM 205 O ASP A 15 4.558 6.445 -2.886 1.00 0.00 O ATOM 206 CB ASP A 15 6.016 8.479 -4.805 1.00 0.00 C ATOM 207 CG ASP A 15 7.455 8.879 -5.087 1.00 0.00 C ATOM 208 OD1 ASP A 15 7.780 10.084 -5.084 1.00 0.00 O ATOM 209 OD2 ASP A 15 8.299 7.972 -5.292 1.00 0.00 O ATOM 0 H ASP A 15 6.729 7.293 -2.163 1.00 0.00 H new ATOM 0 HA ASP A 15 5.271 9.604 -3.149 1.00 0.00 H new ATOM 0 HB2 ASP A 15 5.875 7.454 -5.147 1.00 0.00 H new ATOM 0 HB3 ASP A 15 5.364 9.109 -5.410 1.00 0.00 H new ATOM 214 N SER A 16 3.169 8.117 -3.478 1.00 0.00 N ATOM 215 CA SER A 16 1.957 7.325 -3.364 1.00 0.00 C ATOM 216 C SER A 16 1.924 6.172 -4.370 1.00 0.00 C ATOM 217 O SER A 16 1.414 5.106 -4.032 1.00 0.00 O ATOM 218 CB SER A 16 0.727 8.233 -3.474 1.00 0.00 C ATOM 219 OG SER A 16 0.914 9.437 -2.740 1.00 0.00 O ATOM 0 H SER A 16 3.013 9.073 -3.799 1.00 0.00 H new ATOM 0 HA SER A 16 1.944 6.857 -2.380 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.536 8.467 -4.521 1.00 0.00 H new ATOM 0 HB3 SER A 16 -0.152 7.708 -3.100 1.00 0.00 H new ATOM 0 HG SER A 16 1.114 9.222 -1.805 1.00 0.00 H new ATOM 225 N ASN A 17 2.497 6.335 -5.572 1.00 0.00 N ATOM 226 CA ASN A 17 2.610 5.222 -6.515 1.00 0.00 C ATOM 227 C ASN A 17 3.721 4.276 -6.109 1.00 0.00 C ATOM 228 O ASN A 17 3.511 3.073 -6.180 1.00 0.00 O ATOM 229 CB ASN A 17 2.794 5.691 -7.963 1.00 0.00 C ATOM 230 CG ASN A 17 1.747 5.011 -8.829 1.00 0.00 C ATOM 231 OD1 ASN A 17 0.782 5.649 -9.226 1.00 0.00 O ATOM 232 ND2 ASN A 17 1.833 3.713 -9.064 1.00 0.00 N ATOM 0 H ASN A 17 2.884 7.217 -5.907 1.00 0.00 H new ATOM 0 HA ASN A 17 1.663 4.683 -6.476 1.00 0.00 H new ATOM 0 HB2 ASN A 17 2.691 6.774 -8.026 1.00 0.00 H new ATOM 0 HB3 ASN A 17 3.795 5.445 -8.316 1.00 0.00 H new ATOM 0 HD21 ASN A 17 1.092 3.238 -9.579 1.00 0.00 H new ATOM 0 HD22 ASN A 17 2.640 3.187 -8.730 1.00 0.00 H new ATOM 239 N THR A 18 4.867 4.783 -5.650 1.00 0.00 N ATOM 240 CA THR A 18 5.940 3.938 -5.140 1.00 0.00 C ATOM 241 C THR A 18 5.413 3.073 -3.982 1.00 0.00 C ATOM 242 O THR A 18 5.645 1.862 -3.976 1.00 0.00 O ATOM 243 CB THR A 18 7.155 4.823 -4.797 1.00 0.00 C ATOM 244 OG1 THR A 18 7.551 5.526 -5.971 1.00 0.00 O ATOM 245 CG2 THR A 18 8.355 4.009 -4.315 1.00 0.00 C ATOM 0 H THR A 18 5.073 5.782 -5.623 1.00 0.00 H new ATOM 0 HA THR A 18 6.289 3.228 -5.890 1.00 0.00 H new ATOM 0 HB THR A 18 6.853 5.496 -3.995 1.00 0.00 H new ATOM 0 HG1 THR A 18 7.976 6.372 -5.718 1.00 0.00 H new ATOM 0 HG21 THR A 18 9.183 4.681 -4.087 1.00 0.00 H new ATOM 0 HG22 THR A 18 8.081 3.453 -3.418 1.00 0.00 H new ATOM 0 HG23 THR A 18 8.658 3.311 -5.095 1.00 0.00 H new ATOM 253 N ALA A 19 4.637 3.657 -3.062 1.00 0.00 N ATOM 254 CA ALA A 19 3.929 2.961 -1.998 1.00 0.00 C ATOM 255 C ALA A 19 2.986 1.915 -2.585 1.00 0.00 C ATOM 256 O ALA A 19 3.238 0.726 -2.413 1.00 0.00 O ATOM 257 CB ALA A 19 3.177 3.962 -1.107 1.00 0.00 C ATOM 0 H ALA A 19 4.484 4.665 -3.043 1.00 0.00 H new ATOM 0 HA ALA A 19 4.655 2.442 -1.372 1.00 0.00 H new ATOM 0 HB1 ALA A 19 2.653 3.424 -0.317 1.00 0.00 H new ATOM 0 HB2 ALA A 19 3.888 4.659 -0.662 1.00 0.00 H new ATOM 0 HB3 ALA A 19 2.456 4.515 -1.709 1.00 0.00 H new ATOM 263 N TRP A 20 1.932 2.348 -3.285 1.00 0.00 N ATOM 264 CA TRP A 20 0.881 1.500 -3.834 1.00 0.00 C ATOM 265 C TRP A 20 1.475 0.325 -4.603 1.00 0.00 C ATOM 266 O TRP A 20 1.214 -0.824 -4.267 1.00 0.00 O ATOM 267 CB TRP A 20 -0.042 2.350 -4.715 1.00 0.00 C ATOM 268 CG TRP A 20 -1.110 1.589 -5.428 1.00 0.00 C ATOM 269 CD1 TRP A 20 -0.951 0.948 -6.606 1.00 0.00 C ATOM 270 CD2 TRP A 20 -2.486 1.338 -5.013 1.00 0.00 C ATOM 271 NE1 TRP A 20 -2.132 0.332 -6.948 1.00 0.00 N ATOM 272 CE2 TRP A 20 -3.112 0.523 -6.003 1.00 0.00 C ATOM 273 CE3 TRP A 20 -3.262 1.707 -3.896 1.00 0.00 C ATOM 274 CZ2 TRP A 20 -4.440 0.087 -5.891 1.00 0.00 C ATOM 275 CZ3 TRP A 20 -4.617 1.330 -3.803 1.00 0.00 C ATOM 276 CH2 TRP A 20 -5.194 0.516 -4.791 1.00 0.00 C ATOM 0 H TRP A 20 1.787 3.337 -3.490 1.00 0.00 H new ATOM 0 HA TRP A 20 0.292 1.077 -3.020 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -0.513 3.111 -4.093 1.00 0.00 H new ATOM 0 HB3 TRP A 20 0.566 2.873 -5.454 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -0.041 0.923 -7.187 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -2.266 -0.205 -7.805 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -2.813 2.285 -3.102 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -4.872 -0.565 -6.636 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -5.214 1.668 -2.969 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -6.228 0.218 -4.702 1.00 0.00 H new ATOM 287 N THR A 21 2.308 0.601 -5.602 1.00 0.00 N ATOM 288 CA THR A 21 2.934 -0.415 -6.421 1.00 0.00 C ATOM 289 C THR A 21 3.806 -1.352 -5.576 1.00 0.00 C ATOM 290 O THR A 21 3.789 -2.552 -5.842 1.00 0.00 O ATOM 291 CB THR A 21 3.681 0.292 -7.560 1.00 0.00 C ATOM 292 OG1 THR A 21 2.739 0.941 -8.403 1.00 0.00 O ATOM 293 CG2 THR A 21 4.504 -0.640 -8.435 1.00 0.00 C ATOM 0 H THR A 21 2.567 1.552 -5.864 1.00 0.00 H new ATOM 0 HA THR A 21 2.190 -1.074 -6.868 1.00 0.00 H new ATOM 0 HB THR A 21 4.368 0.988 -7.079 1.00 0.00 H new ATOM 0 HG1 THR A 21 3.190 1.259 -9.213 1.00 0.00 H new ATOM 0 HG21 THR A 21 5.000 -0.063 -9.215 1.00 0.00 H new ATOM 0 HG22 THR A 21 5.253 -1.145 -7.825 1.00 0.00 H new ATOM 0 HG23 THR A 21 3.849 -1.382 -8.893 1.00 0.00 H new ATOM 301 N THR A 22 4.515 -0.881 -4.543 1.00 0.00 N ATOM 302 CA THR A 22 5.189 -1.799 -3.625 1.00 0.00 C ATOM 303 C THR A 22 4.159 -2.719 -2.971 1.00 0.00 C ATOM 304 O THR A 22 4.310 -3.939 -3.006 1.00 0.00 O ATOM 305 CB THR A 22 6.078 -1.064 -2.618 1.00 0.00 C ATOM 306 OG1 THR A 22 7.026 -0.299 -3.335 1.00 0.00 O ATOM 307 CG2 THR A 22 6.842 -2.059 -1.741 1.00 0.00 C ATOM 0 H THR A 22 4.634 0.109 -4.327 1.00 0.00 H new ATOM 0 HA THR A 22 5.876 -2.426 -4.193 1.00 0.00 H new ATOM 0 HB THR A 22 5.450 -0.436 -1.987 1.00 0.00 H new ATOM 0 HG1 THR A 22 6.769 0.646 -3.311 1.00 0.00 H new ATOM 0 HG21 THR A 22 7.467 -1.515 -1.033 1.00 0.00 H new ATOM 0 HG22 THR A 22 6.133 -2.682 -1.195 1.00 0.00 H new ATOM 0 HG23 THR A 22 7.470 -2.690 -2.369 1.00 0.00 H new ATOM 315 N CYS A 23 3.069 -2.157 -2.453 1.00 0.00 N ATOM 316 CA CYS A 23 2.012 -2.932 -1.841 1.00 0.00 C ATOM 317 C CYS A 23 1.307 -3.896 -2.811 1.00 0.00 C ATOM 318 O CYS A 23 0.666 -4.839 -2.348 1.00 0.00 O ATOM 319 CB CYS A 23 0.962 -2.017 -1.215 1.00 0.00 C ATOM 320 SG CYS A 23 1.384 -0.565 -0.197 1.00 0.00 S ATOM 0 H CYS A 23 2.901 -1.151 -2.450 1.00 0.00 H new ATOM 0 HA CYS A 23 2.504 -3.535 -1.078 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.344 -1.650 -2.035 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.327 -2.653 -0.598 1.00 0.00 H new ATOM 325 N THR A 24 1.408 -3.711 -4.130 1.00 0.00 N ATOM 326 CA THR A 24 0.754 -4.568 -5.112 1.00 0.00 C ATOM 327 C THR A 24 1.759 -5.371 -5.950 1.00 0.00 C ATOM 328 O THR A 24 1.358 -5.896 -6.991 1.00 0.00 O ATOM 329 CB THR A 24 -0.267 -3.767 -5.956 1.00 0.00 C ATOM 330 OG1 THR A 24 0.343 -2.805 -6.792 1.00 0.00 O ATOM 331 CG2 THR A 24 -1.324 -3.033 -5.118 1.00 0.00 C ATOM 0 H THR A 24 1.952 -2.955 -4.546 1.00 0.00 H new ATOM 0 HA THR A 24 0.180 -5.321 -4.572 1.00 0.00 H new ATOM 0 HB THR A 24 -0.751 -4.538 -6.556 1.00 0.00 H new ATOM 0 HG1 THR A 24 -0.346 -2.331 -7.302 1.00 0.00 H new ATOM 0 HG21 THR A 24 -2.003 -2.495 -5.779 1.00 0.00 H new ATOM 0 HG22 THR A 24 -1.888 -3.756 -4.529 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.832 -2.326 -4.450 1.00 0.00 H new ATOM 339 N THR A 25 3.033 -5.484 -5.547 1.00 0.00 N ATOM 340 CA THR A 25 4.020 -6.300 -6.257 1.00 0.00 C ATOM 341 C THR A 25 4.865 -7.113 -5.265 1.00 0.00 C ATOM 342 O THR A 25 4.978 -6.720 -4.104 1.00 0.00 O ATOM 343 CB THR A 25 4.903 -5.420 -7.158 1.00 0.00 C ATOM 344 OG1 THR A 25 5.571 -4.403 -6.439 1.00 0.00 O ATOM 345 CG2 THR A 25 4.129 -4.716 -8.271 1.00 0.00 C ATOM 0 H THR A 25 3.404 -5.013 -4.722 1.00 0.00 H new ATOM 0 HA THR A 25 3.491 -7.005 -6.898 1.00 0.00 H new ATOM 0 HB THR A 25 5.612 -6.129 -7.585 1.00 0.00 H new ATOM 0 HG1 THR A 25 4.997 -3.611 -6.383 1.00 0.00 H new ATOM 0 HG21 THR A 25 4.815 -4.113 -8.866 1.00 0.00 H new ATOM 0 HG22 THR A 25 3.652 -5.460 -8.909 1.00 0.00 H new ATOM 0 HG23 THR A 25 3.367 -4.072 -7.833 1.00 0.00 H new ATOM 353 N PRO A 26 5.484 -8.233 -5.680 1.00 0.00 N ATOM 354 CA PRO A 26 6.205 -9.098 -4.758 1.00 0.00 C ATOM 355 C PRO A 26 7.458 -8.396 -4.212 1.00 0.00 C ATOM 356 O PRO A 26 8.433 -8.165 -4.931 1.00 0.00 O ATOM 357 CB PRO A 26 6.509 -10.381 -5.532 1.00 0.00 C ATOM 358 CG PRO A 26 6.450 -9.969 -7.001 1.00 0.00 C ATOM 359 CD PRO A 26 5.475 -8.793 -7.025 1.00 0.00 C ATOM 0 HA PRO A 26 5.618 -9.338 -3.871 1.00 0.00 H new ATOM 0 HB2 PRO A 26 7.490 -10.778 -5.271 1.00 0.00 H new ATOM 0 HB3 PRO A 26 5.780 -11.160 -5.309 1.00 0.00 H new ATOM 0 HG2 PRO A 26 7.433 -9.678 -7.372 1.00 0.00 H new ATOM 0 HG3 PRO A 26 6.101 -10.788 -7.630 1.00 0.00 H new ATOM 0 HD2 PRO A 26 5.781 -8.048 -7.759 1.00 0.00 H new ATOM 0 HD3 PRO A 26 4.474 -9.122 -7.303 1.00 0.00 H new ATOM 367 N GLY A 27 7.425 -8.060 -2.926 1.00 0.00 N ATOM 368 CA GLY A 27 8.462 -7.368 -2.182 1.00 0.00 C ATOM 369 C GLY A 27 8.274 -7.630 -0.689 1.00 0.00 C ATOM 370 O GLY A 27 7.310 -8.292 -0.288 1.00 0.00 O ATOM 0 H GLY A 27 6.619 -8.280 -2.341 1.00 0.00 H new ATOM 0 HA2 GLY A 27 9.446 -7.712 -2.502 1.00 0.00 H new ATOM 0 HA3 GLY A 27 8.417 -6.298 -2.383 1.00 0.00 H new ATOM 374 N GLN A 28 9.176 -7.093 0.139 1.00 0.00 N ATOM 375 CA GLN A 28 9.213 -7.335 1.589 1.00 0.00 C ATOM 376 C GLN A 28 7.936 -6.896 2.325 1.00 0.00 C ATOM 377 O GLN A 28 7.675 -7.355 3.439 1.00 0.00 O ATOM 378 CB GLN A 28 10.463 -6.688 2.222 1.00 0.00 C ATOM 379 CG GLN A 28 10.620 -5.165 2.043 1.00 0.00 C ATOM 380 CD GLN A 28 11.264 -4.795 0.706 1.00 0.00 C ATOM 381 OE1 GLN A 28 10.475 -4.352 -0.257 1.00 0.00 O flip ATOM 382 NE2 GLN A 28 12.473 -4.924 0.518 1.00 0.00 N flip ATOM 0 H GLN A 28 9.914 -6.467 -0.183 1.00 0.00 H new ATOM 0 HA GLN A 28 9.270 -8.417 1.710 1.00 0.00 H new ATOM 0 HB2 GLN A 28 10.455 -6.906 3.290 1.00 0.00 H new ATOM 0 HB3 GLN A 28 11.345 -7.172 1.804 1.00 0.00 H new ATOM 0 HG2 GLN A 28 9.641 -4.691 2.114 1.00 0.00 H new ATOM 0 HG3 GLN A 28 11.226 -4.767 2.857 1.00 0.00 H new ATOM 0 HE21 GLN A 28 13.072 -5.267 1.269 1.00 0.00 H new ATOM 0 HE22 GLN A 28 12.876 -4.688 -0.389 1.00 0.00 H new ATOM 391 N THR A 29 7.140 -6.018 1.716 1.00 0.00 N ATOM 392 CA THR A 29 5.833 -5.603 2.191 1.00 0.00 C ATOM 393 C THR A 29 4.971 -5.434 0.930 1.00 0.00 C ATOM 394 O THR A 29 4.938 -4.336 0.377 1.00 0.00 O ATOM 395 CB THR A 29 5.956 -4.324 3.056 1.00 0.00 C ATOM 396 OG1 THR A 29 6.603 -3.273 2.362 1.00 0.00 O ATOM 397 CG2 THR A 29 6.739 -4.538 4.356 1.00 0.00 C ATOM 0 H THR A 29 7.405 -5.561 0.843 1.00 0.00 H new ATOM 0 HA THR A 29 5.363 -6.331 2.852 1.00 0.00 H new ATOM 0 HB THR A 29 4.923 -4.065 3.289 1.00 0.00 H new ATOM 0 HG1 THR A 29 6.269 -3.235 1.441 1.00 0.00 H new ATOM 0 HG21 THR A 29 6.785 -3.601 4.911 1.00 0.00 H new ATOM 0 HG22 THR A 29 6.239 -5.294 4.961 1.00 0.00 H new ATOM 0 HG23 THR A 29 7.750 -4.871 4.121 1.00 0.00 H new ATOM 405 N CYS A 30 4.354 -6.510 0.427 1.00 0.00 N ATOM 406 CA CYS A 30 3.396 -6.452 -0.675 1.00 0.00 C ATOM 407 C CYS A 30 2.028 -6.142 -0.082 1.00 0.00 C ATOM 408 O CYS A 30 1.878 -5.120 0.565 1.00 0.00 O ATOM 409 CB CYS A 30 3.426 -7.745 -1.511 1.00 0.00 C ATOM 410 SG CYS A 30 2.326 -7.731 -2.954 1.00 0.00 S ATOM 0 H CYS A 30 4.510 -7.454 0.780 1.00 0.00 H new ATOM 0 HA CYS A 30 3.657 -5.661 -1.378 1.00 0.00 H new ATOM 0 HB2 CYS A 30 4.447 -7.921 -1.850 1.00 0.00 H new ATOM 0 HB3 CYS A 30 3.154 -8.584 -0.870 1.00 0.00 H new ATOM 0 HG CYS A 30 1.575 -6.671 -2.917 1.00 0.00 H new ATOM 415 N TYR A 31 1.061 -7.045 -0.189 1.00 0.00 N ATOM 416 CA TYR A 31 -0.297 -6.959 0.320 1.00 0.00 C ATOM 417 C TYR A 31 -0.381 -6.238 1.665 1.00 0.00 C ATOM 418 O TYR A 31 -1.206 -5.353 1.860 1.00 0.00 O ATOM 419 CB TYR A 31 -0.787 -8.406 0.403 1.00 0.00 C ATOM 420 CG TYR A 31 -2.052 -8.633 1.190 1.00 0.00 C ATOM 421 CD1 TYR A 31 -1.974 -8.809 2.582 1.00 0.00 C ATOM 422 CD2 TYR A 31 -3.289 -8.712 0.532 1.00 0.00 C ATOM 423 CE1 TYR A 31 -3.127 -9.121 3.313 1.00 0.00 C ATOM 424 CE2 TYR A 31 -4.450 -9.022 1.253 1.00 0.00 C ATOM 425 CZ TYR A 31 -4.366 -9.252 2.649 1.00 0.00 C ATOM 426 OH TYR A 31 -5.447 -9.631 3.375 1.00 0.00 O ATOM 0 H TYR A 31 1.223 -7.928 -0.674 1.00 0.00 H new ATOM 0 HA TYR A 31 -0.927 -6.359 -0.337 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -0.943 -8.774 -0.611 1.00 0.00 H new ATOM 0 HB3 TYR A 31 0.005 -9.012 0.844 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -1.026 -8.704 3.088 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -3.346 -8.534 -0.532 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -3.069 -9.261 4.382 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -5.403 -9.085 0.748 1.00 0.00 H new ATOM 0 HH TYR A 31 -5.918 -8.835 3.701 1.00 0.00 H new ATOM 436 N THR A 32 0.484 -6.585 2.605 1.00 0.00 N ATOM 437 CA THR A 32 0.458 -6.050 3.959 1.00 0.00 C ATOM 438 C THR A 32 0.774 -4.539 3.976 1.00 0.00 C ATOM 439 O THR A 32 0.192 -3.802 4.771 1.00 0.00 O ATOM 440 CB THR A 32 1.410 -6.892 4.821 1.00 0.00 C ATOM 441 OG1 THR A 32 1.193 -8.265 4.535 1.00 0.00 O ATOM 442 CG2 THR A 32 1.161 -6.684 6.313 1.00 0.00 C ATOM 0 H THR A 32 1.236 -7.256 2.447 1.00 0.00 H new ATOM 0 HA THR A 32 -0.543 -6.125 4.384 1.00 0.00 H new ATOM 0 HB THR A 32 2.429 -6.584 4.588 1.00 0.00 H new ATOM 0 HG1 THR A 32 1.797 -8.812 5.079 1.00 0.00 H new ATOM 0 HG21 THR A 32 1.855 -7.298 6.887 1.00 0.00 H new ATOM 0 HG22 THR A 32 1.312 -5.634 6.564 1.00 0.00 H new ATOM 0 HG23 THR A 32 0.138 -6.971 6.555 1.00 0.00 H new ATOM 450 N CYS A 33 1.602 -4.033 3.054 1.00 0.00 N ATOM 451 CA CYS A 33 1.851 -2.606 2.854 1.00 0.00 C ATOM 452 C CYS A 33 0.544 -1.870 2.567 1.00 0.00 C ATOM 453 O CYS A 33 0.383 -0.770 3.080 1.00 0.00 O ATOM 454 CB CYS A 33 2.923 -2.407 1.764 1.00 0.00 C ATOM 455 SG CYS A 33 3.124 -0.873 0.825 1.00 0.00 S ATOM 0 H CYS A 33 2.130 -4.623 2.411 1.00 0.00 H new ATOM 0 HA CYS A 33 2.250 -2.166 3.768 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.884 -2.603 2.240 1.00 0.00 H new ATOM 0 HB3 CYS A 33 2.764 -3.197 1.030 1.00 0.00 H new ATOM 460 N CYS A 34 -0.424 -2.472 1.861 1.00 0.00 N ATOM 461 CA CYS A 34 -1.728 -1.854 1.589 1.00 0.00 C ATOM 462 C CYS A 34 -2.339 -1.291 2.874 1.00 0.00 C ATOM 463 O CYS A 34 -2.874 -0.184 2.896 1.00 0.00 O ATOM 464 CB CYS A 34 -2.691 -2.871 1.021 1.00 0.00 C ATOM 465 SG CYS A 34 -2.271 -3.509 -0.619 1.00 0.00 S ATOM 0 H CYS A 34 -0.323 -3.405 1.461 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.564 -1.051 0.871 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.755 -3.711 1.713 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -3.682 -2.420 0.974 1.00 0.00 H new ATOM 470 N SER A 35 -2.224 -2.082 3.935 1.00 0.00 N ATOM 471 CA SER A 35 -2.683 -1.805 5.275 1.00 0.00 C ATOM 472 C SER A 35 -1.706 -0.826 5.941 1.00 0.00 C ATOM 473 O SER A 35 -2.129 0.179 6.504 1.00 0.00 O ATOM 474 CB SER A 35 -2.835 -3.180 5.962 1.00 0.00 C ATOM 475 OG SER A 35 -2.678 -3.161 7.363 1.00 0.00 O ATOM 0 H SER A 35 -1.775 -2.995 3.868 1.00 0.00 H new ATOM 0 HA SER A 35 -3.649 -1.303 5.331 1.00 0.00 H new ATOM 0 HB2 SER A 35 -3.821 -3.581 5.726 1.00 0.00 H new ATOM 0 HB3 SER A 35 -2.102 -3.866 5.537 1.00 0.00 H new ATOM 0 HG SER A 35 -2.791 -4.068 7.717 1.00 0.00 H new ATOM 481 N SER A 36 -0.396 -1.077 5.883 1.00 0.00 N ATOM 482 CA SER A 36 0.585 -0.325 6.659 1.00 0.00 C ATOM 483 C SER A 36 0.813 1.107 6.154 1.00 0.00 C ATOM 484 O SER A 36 1.436 1.891 6.869 1.00 0.00 O ATOM 485 CB SER A 36 1.906 -1.103 6.678 1.00 0.00 C ATOM 486 OG SER A 36 1.698 -2.462 7.029 1.00 0.00 O ATOM 0 H SER A 36 0.011 -1.806 5.297 1.00 0.00 H new ATOM 0 HA SER A 36 0.184 -0.218 7.667 1.00 0.00 H new ATOM 0 HB2 SER A 36 2.378 -1.047 5.697 1.00 0.00 H new ATOM 0 HB3 SER A 36 2.592 -0.642 7.389 1.00 0.00 H new ATOM 0 HG SER A 36 1.295 -2.937 6.272 1.00 0.00 H new ATOM 492 N CYS A 37 0.340 1.453 4.952 1.00 0.00 N ATOM 493 CA CYS A 37 0.748 2.651 4.221 1.00 0.00 C ATOM 494 C CYS A 37 -0.396 3.588 3.822 1.00 0.00 C ATOM 495 O CYS A 37 -0.123 4.649 3.246 1.00 0.00 O ATOM 496 CB CYS A 37 1.522 2.194 2.975 1.00 0.00 C ATOM 497 SG CYS A 37 3.276 1.887 3.286 1.00 0.00 S ATOM 0 H CYS A 37 -0.352 0.894 4.452 1.00 0.00 H new ATOM 0 HA CYS A 37 1.364 3.247 4.895 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.065 1.283 2.587 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.426 2.954 2.199 1.00 0.00 H new ATOM 502 N PHE A 38 -1.648 3.187 4.054 1.00 0.00 N ATOM 503 CA PHE A 38 -2.832 3.920 3.625 1.00 0.00 C ATOM 504 C PHE A 38 -3.909 3.811 4.699 1.00 0.00 C ATOM 505 O PHE A 38 -3.892 2.881 5.517 1.00 0.00 O ATOM 506 CB PHE A 38 -3.321 3.364 2.281 1.00 0.00 C ATOM 507 CG PHE A 38 -2.327 3.466 1.127 1.00 0.00 C ATOM 508 CD1 PHE A 38 -1.265 2.547 0.993 1.00 0.00 C ATOM 509 CD2 PHE A 38 -2.472 4.476 0.162 1.00 0.00 C ATOM 510 CE1 PHE A 38 -0.352 2.665 -0.070 1.00 0.00 C ATOM 511 CE2 PHE A 38 -1.563 4.593 -0.901 1.00 0.00 C ATOM 512 CZ PHE A 38 -0.498 3.692 -1.014 1.00 0.00 C ATOM 0 H PHE A 38 -1.867 2.326 4.556 1.00 0.00 H new ATOM 0 HA PHE A 38 -2.593 4.974 3.487 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.587 2.316 2.417 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -4.233 3.891 2.000 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -1.153 1.748 1.711 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -3.294 5.172 0.239 1.00 0.00 H new ATOM 0 HE1 PHE A 38 0.464 1.963 -0.160 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -1.685 5.379 -1.632 1.00 0.00 H new ATOM 0 HZ PHE A 38 0.209 3.787 -1.825 1.00 0.00 H new ATOM 522 N ASP A 39 -4.880 4.730 4.670 1.00 0.00 N ATOM 523 CA ASP A 39 -6.101 4.561 5.459 1.00 0.00 C ATOM 524 C ASP A 39 -6.839 3.334 4.956 1.00 0.00 C ATOM 525 O ASP A 39 -6.607 2.856 3.846 1.00 0.00 O ATOM 526 CB ASP A 39 -7.097 5.716 5.326 1.00 0.00 C ATOM 527 CG ASP A 39 -6.588 7.027 5.895 1.00 0.00 C ATOM 528 OD1 ASP A 39 -6.445 7.115 7.134 1.00 0.00 O ATOM 529 OD2 ASP A 39 -6.402 8.000 5.133 1.00 0.00 O ATOM 0 H ASP A 39 -4.845 5.586 4.117 1.00 0.00 H new ATOM 0 HA ASP A 39 -5.773 4.494 6.496 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -7.339 5.857 4.272 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -8.024 5.445 5.832 1.00 0.00 H new ATOM 534 N VAL A 40 -7.844 2.923 5.714 1.00 0.00 N ATOM 535 CA VAL A 40 -8.764 1.853 5.403 1.00 0.00 C ATOM 536 C VAL A 40 -9.332 1.900 3.966 1.00 0.00 C ATOM 537 O VAL A 40 -9.524 0.853 3.344 1.00 0.00 O ATOM 538 CB VAL A 40 -9.842 1.870 6.503 1.00 0.00 C ATOM 539 CG1 VAL A 40 -10.653 3.179 6.580 1.00 0.00 C ATOM 540 CG2 VAL A 40 -10.788 0.699 6.296 1.00 0.00 C ATOM 0 H VAL A 40 -8.046 3.357 6.615 1.00 0.00 H new ATOM 0 HA VAL A 40 -8.238 0.898 5.403 1.00 0.00 H new ATOM 0 HB VAL A 40 -9.310 1.790 7.451 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -11.389 3.105 7.381 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -9.980 4.013 6.782 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -11.164 3.347 5.632 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -11.553 0.707 7.073 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -11.263 0.783 5.318 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -10.228 -0.235 6.348 1.00 0.00 H new ATOM 550 N VAL A 41 -9.624 3.087 3.417 1.00 0.00 N ATOM 551 CA VAL A 41 -10.194 3.204 2.074 1.00 0.00 C ATOM 552 C VAL A 41 -9.146 2.827 1.023 1.00 0.00 C ATOM 553 O VAL A 41 -9.489 2.219 0.008 1.00 0.00 O ATOM 554 CB VAL A 41 -10.753 4.622 1.838 1.00 0.00 C ATOM 555 CG1 VAL A 41 -11.650 4.645 0.590 1.00 0.00 C ATOM 556 CG2 VAL A 41 -11.602 5.092 3.031 1.00 0.00 C ATOM 0 H VAL A 41 -9.473 3.980 3.886 1.00 0.00 H new ATOM 0 HA VAL A 41 -11.028 2.508 1.982 1.00 0.00 H new ATOM 0 HB VAL A 41 -9.897 5.285 1.709 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -12.036 5.653 0.438 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -11.069 4.344 -0.281 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -12.482 3.955 0.727 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -11.982 6.095 2.835 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -12.439 4.408 3.174 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -10.988 5.107 3.931 1.00 0.00 H new ATOM 566 N GLY A 42 -7.874 3.146 1.280 1.00 0.00 N ATOM 567 CA GLY A 42 -6.770 2.692 0.466 1.00 0.00 C ATOM 568 C GLY A 42 -6.570 1.204 0.685 1.00 0.00 C ATOM 569 O GLY A 42 -6.550 0.474 -0.301 1.00 0.00 O ATOM 0 H GLY A 42 -7.592 3.731 2.067 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -6.971 2.893 -0.586 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -5.862 3.236 0.727 1.00 0.00 H new ATOM 573 N GLU A 43 -6.480 0.761 1.946 1.00 0.00 N ATOM 574 CA GLU A 43 -6.227 -0.627 2.335 1.00 0.00 C ATOM 575 C GLU A 43 -7.060 -1.584 1.497 1.00 0.00 C ATOM 576 O GLU A 43 -6.489 -2.337 0.707 1.00 0.00 O ATOM 577 CB GLU A 43 -6.425 -0.841 3.850 1.00 0.00 C ATOM 578 CG GLU A 43 -6.216 -2.301 4.310 1.00 0.00 C ATOM 579 CD GLU A 43 -7.446 -3.204 4.094 1.00 0.00 C ATOM 580 OE1 GLU A 43 -8.499 -2.942 4.720 1.00 0.00 O ATOM 581 OE2 GLU A 43 -7.356 -4.138 3.269 1.00 0.00 O ATOM 0 H GLU A 43 -6.585 1.382 2.748 1.00 0.00 H new ATOM 0 HA GLU A 43 -5.180 -0.849 2.131 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -5.732 -0.197 4.391 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -7.432 -0.525 4.123 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -5.368 -2.724 3.772 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -5.956 -2.305 5.368 1.00 0.00 H new ATOM 588 N GLN A 44 -8.390 -1.537 1.613 1.00 0.00 N ATOM 589 CA GLN A 44 -9.216 -2.569 1.020 1.00 0.00 C ATOM 590 C GLN A 44 -9.278 -2.396 -0.498 1.00 0.00 C ATOM 591 O GLN A 44 -9.643 -3.331 -1.216 1.00 0.00 O ATOM 592 CB GLN A 44 -10.617 -2.543 1.656 1.00 0.00 C ATOM 593 CG GLN A 44 -11.291 -3.909 1.483 1.00 0.00 C ATOM 594 CD GLN A 44 -12.735 -3.959 1.954 1.00 0.00 C ATOM 595 OE1 GLN A 44 -13.079 -4.681 2.887 1.00 0.00 O ATOM 596 NE2 GLN A 44 -13.635 -3.235 1.310 1.00 0.00 N ATOM 0 H GLN A 44 -8.902 -0.805 2.105 1.00 0.00 H new ATOM 0 HA GLN A 44 -8.774 -3.546 1.217 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -10.541 -2.296 2.715 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -11.224 -1.766 1.190 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -11.255 -4.188 0.430 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -10.717 -4.656 2.031 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -13.348 -2.636 0.536 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -14.616 -3.276 1.588 1.00 0.00 H new ATOM 605 N ALA A 45 -8.951 -1.212 -1.023 1.00 0.00 N ATOM 606 CA ALA A 45 -8.822 -1.027 -2.454 1.00 0.00 C ATOM 607 C ALA A 45 -7.487 -1.541 -2.979 1.00 0.00 C ATOM 608 O ALA A 45 -7.398 -1.879 -4.156 1.00 0.00 O ATOM 609 CB ALA A 45 -9.000 0.453 -2.818 1.00 0.00 C ATOM 0 H ALA A 45 -8.773 -0.373 -0.471 1.00 0.00 H new ATOM 0 HA ALA A 45 -9.609 -1.613 -2.930 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -8.900 0.577 -3.896 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -9.988 0.789 -2.504 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -8.238 1.046 -2.313 1.00 0.00 H new ATOM 615 N CYS A 46 -6.458 -1.586 -2.142 1.00 0.00 N ATOM 616 CA CYS A 46 -5.138 -2.058 -2.486 1.00 0.00 C ATOM 617 C CYS A 46 -5.080 -3.556 -2.289 1.00 0.00 C ATOM 618 O CYS A 46 -4.757 -4.231 -3.246 1.00 0.00 O ATOM 619 CB CYS A 46 -4.106 -1.322 -1.648 1.00 0.00 C ATOM 620 SG CYS A 46 -2.382 -1.848 -1.791 1.00 0.00 S ATOM 0 H CYS A 46 -6.531 -1.282 -1.171 1.00 0.00 H new ATOM 0 HA CYS A 46 -4.914 -1.854 -3.533 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -4.157 -0.264 -1.905 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -4.398 -1.410 -0.602 1.00 0.00 H new ATOM 625 N GLN A 47 -5.410 -4.111 -1.121 1.00 0.00 N ATOM 626 CA GLN A 47 -5.385 -5.554 -0.870 1.00 0.00 C ATOM 627 C GLN A 47 -6.173 -6.337 -1.930 1.00 0.00 C ATOM 628 O GLN A 47 -5.697 -7.362 -2.427 1.00 0.00 O ATOM 629 CB GLN A 47 -5.842 -5.846 0.576 1.00 0.00 C ATOM 630 CG GLN A 47 -4.796 -5.293 1.557 1.00 0.00 C ATOM 631 CD GLN A 47 -4.641 -5.981 2.911 1.00 0.00 C ATOM 632 OE1 GLN A 47 -5.555 -6.568 3.475 1.00 0.00 O ATOM 633 NE2 GLN A 47 -3.431 -5.954 3.458 1.00 0.00 N ATOM 0 H GLN A 47 -5.706 -3.564 -0.312 1.00 0.00 H new ATOM 0 HA GLN A 47 -4.359 -5.909 -0.963 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -6.813 -5.387 0.763 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -5.964 -6.919 0.722 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -3.827 -5.317 1.059 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -5.034 -4.245 1.741 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -2.670 -5.465 2.988 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -3.263 -6.423 4.348 1.00 0.00 H new ATOM 642 N MET A 48 -7.325 -5.815 -2.352 1.00 0.00 N ATOM 643 CA MET A 48 -8.106 -6.416 -3.431 1.00 0.00 C ATOM 644 C MET A 48 -7.387 -6.348 -4.793 1.00 0.00 C ATOM 645 O MET A 48 -7.577 -7.235 -5.628 1.00 0.00 O ATOM 646 CB MET A 48 -9.515 -5.800 -3.455 1.00 0.00 C ATOM 647 CG MET A 48 -9.641 -4.448 -4.155 1.00 0.00 C ATOM 648 SD MET A 48 -9.781 -4.472 -5.962 1.00 0.00 S ATOM 649 CE MET A 48 -9.956 -2.688 -6.221 1.00 0.00 C ATOM 0 H MET A 48 -7.740 -4.970 -1.959 1.00 0.00 H new ATOM 0 HA MET A 48 -8.212 -7.482 -3.231 1.00 0.00 H new ATOM 0 HB2 MET A 48 -10.190 -6.504 -3.942 1.00 0.00 H new ATOM 0 HB3 MET A 48 -9.859 -5.688 -2.427 1.00 0.00 H new ATOM 0 HG2 MET A 48 -10.517 -3.938 -3.753 1.00 0.00 H new ATOM 0 HG3 MET A 48 -8.772 -3.846 -3.890 1.00 0.00 H new ATOM 0 HE1 MET A 48 -9.372 -2.388 -7.091 1.00 0.00 H new ATOM 0 HE2 MET A 48 -11.006 -2.446 -6.388 1.00 0.00 H new ATOM 0 HE3 MET A 48 -9.596 -2.156 -5.341 1.00 0.00 H new ATOM 659 N SER A 49 -6.560 -5.327 -5.033 1.00 0.00 N ATOM 660 CA SER A 49 -5.734 -5.123 -6.213 1.00 0.00 C ATOM 661 C SER A 49 -4.304 -5.676 -6.051 1.00 0.00 C ATOM 662 O SER A 49 -3.525 -5.617 -7.000 1.00 0.00 O ATOM 663 CB SER A 49 -5.682 -3.612 -6.479 1.00 0.00 C ATOM 664 OG SER A 49 -6.850 -3.148 -7.134 1.00 0.00 O ATOM 0 H SER A 49 -6.446 -4.572 -4.357 1.00 0.00 H new ATOM 0 HA SER A 49 -6.176 -5.668 -7.047 1.00 0.00 H new ATOM 0 HB2 SER A 49 -5.561 -3.082 -5.535 1.00 0.00 H new ATOM 0 HB3 SER A 49 -4.808 -3.381 -7.089 1.00 0.00 H new ATOM 0 HG SER A 49 -7.621 -3.678 -6.842 1.00 0.00 H new ATOM 670 N ALA A 50 -3.926 -6.181 -4.872 1.00 0.00 N ATOM 671 CA ALA A 50 -2.554 -6.532 -4.550 1.00 0.00 C ATOM 672 C ALA A 50 -2.258 -7.883 -5.187 1.00 0.00 C ATOM 673 O ALA A 50 -3.073 -8.805 -5.093 1.00 0.00 O ATOM 674 CB ALA A 50 -2.316 -6.489 -3.031 1.00 0.00 C ATOM 0 H ALA A 50 -4.580 -6.357 -4.109 1.00 0.00 H new ATOM 0 HA ALA A 50 -1.853 -5.805 -4.959 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -1.281 -6.756 -2.817 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -2.516 -5.484 -2.660 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -2.982 -7.197 -2.538 1.00 0.00 H new ATOM 680 N GLN A 51 -1.127 -7.971 -5.879 1.00 0.00 N ATOM 681 CA GLN A 51 -0.799 -8.992 -6.852 1.00 0.00 C ATOM 682 C GLN A 51 0.603 -9.453 -6.471 1.00 0.00 C ATOM 683 O GLN A 51 1.597 -8.773 -6.722 1.00 0.00 O ATOM 684 CB GLN A 51 -0.937 -8.386 -8.262 1.00 0.00 C ATOM 685 CG GLN A 51 -2.422 -8.265 -8.665 1.00 0.00 C ATOM 686 CD GLN A 51 -2.723 -7.208 -9.733 1.00 0.00 C ATOM 687 OE1 GLN A 51 -2.017 -6.218 -9.921 1.00 0.00 O ATOM 688 NE2 GLN A 51 -3.830 -7.372 -10.440 1.00 0.00 N ATOM 0 H GLN A 51 -0.376 -7.290 -5.765 1.00 0.00 H new ATOM 0 HA GLN A 51 -1.458 -9.860 -6.859 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -0.468 -7.403 -8.287 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -0.410 -9.010 -8.984 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -2.763 -9.234 -9.029 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -3.006 -8.035 -7.774 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -4.417 -8.192 -10.286 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -4.096 -6.678 -11.139 1.00 0.00 H new