USER MOD reduce.3.24.130724 H: found=0, std=0, add=322, rem=0, adj=17 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 48 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 49 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 31 TYR OH : rot 30:sc= -1.39 USER MOD Set 2.2: A 47 GLN : amide:sc= -3.49 X(o=-4.9,f=-5.2) USER MOD Single : A 1 ASN : amide:sc=-0.000309 K(o=-0.00031,f=-2.1!) USER MOD Single : A 1 ASN N :NH3+ 148:sc= 0.0739 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 43:sc= 0.441 USER MOD Single : A 10 THR OG1 : rot -65:sc= 1.26 USER MOD Single : A 13 TYR OH : rot 180:sc= -0.61 USER MOD Single : A 16 SER OG : rot 180:sc= -0.492 USER MOD Single : A 17 ASN : amide:sc= -0.278 K(o=-0.28,f=-1.5!) 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 87:sc= 0.795 USER MOD Single : A 24 THR OG1 : rot -86:sc= 0.0423 USER MOD Single : A 25 THR OG1 : rot -160:sc= -0.114 USER MOD Single : A 28 GLN : amide:sc= 0 K(o=0,f=-0.99) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0.0251 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 97:sc= 0.999 USER MOD Single : A 36 SER OG : rot -170:sc= -1.16 USER MOD Single : A 44 GLN :FLIP amide:sc= 0 F(o=-0.85,f=0) USER MOD Single : A 51 GLN : amide:sc= 0 K(o=0,f=-0.94) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 10.793 -4.593 1.078 1.00 0.00 N ATOM 2 CA ASN A 1 9.869 -4.836 -0.016 1.00 0.00 C ATOM 3 C ASN A 1 8.477 -5.123 0.551 1.00 0.00 C ATOM 4 O ASN A 1 8.349 -5.639 1.660 1.00 0.00 O ATOM 5 CB ASN A 1 10.301 -6.049 -0.843 1.00 0.00 C ATOM 6 CG ASN A 1 11.040 -5.613 -2.110 1.00 0.00 C ATOM 7 OD1 ASN A 1 10.475 -5.027 -3.019 1.00 0.00 O ATOM 8 ND2 ASN A 1 12.331 -5.931 -2.120 1.00 0.00 N ATOM 0 H1 ASN A 1 11.742 -4.925 0.811 1.00 0.00 H new ATOM 0 H2 ASN A 1 10.828 -3.574 1.283 1.00 0.00 H new ATOM 0 H3 ASN A 1 10.472 -5.105 1.924 1.00 0.00 H new ATOM 0 HA ASN A 1 9.859 -3.950 -0.651 1.00 0.00 H new ATOM 0 HB2 ASN A 1 10.947 -6.691 -0.244 1.00 0.00 H new ATOM 0 HB3 ASN A 1 9.426 -6.640 -1.113 1.00 0.00 H new ATOM 0 HD21 ASN A 1 12.911 -5.684 -2.922 1.00 0.00 H new ATOM 0 HD22 ASN A 1 12.741 -6.422 -1.326 1.00 0.00 H new ATOM 15 N PRO A 2 7.442 -4.766 -0.256 1.00 0.00 N ATOM 16 CA PRO A 2 6.065 -4.980 0.154 1.00 0.00 C ATOM 17 C PRO A 2 5.684 -6.458 0.048 1.00 0.00 C ATOM 18 O PRO A 2 4.545 -6.830 0.324 1.00 0.00 O ATOM 19 CB PRO A 2 5.240 -4.087 -0.758 1.00 0.00 C ATOM 20 CG PRO A 2 6.134 -3.763 -1.944 1.00 0.00 C ATOM 21 CD PRO A 2 7.556 -4.153 -1.576 1.00 0.00 C ATOM 0 HA PRO A 2 5.893 -4.726 1.200 1.00 0.00 H new ATOM 0 HB2 PRO A 2 4.330 -4.593 -1.081 1.00 0.00 H new ATOM 0 HB3 PRO A 2 4.933 -3.178 -0.241 1.00 0.00 H new ATOM 0 HG2 PRO A 2 5.806 -4.308 -2.829 1.00 0.00 H new ATOM 0 HG3 PRO A 2 6.079 -2.701 -2.184 1.00 0.00 H new ATOM 0 HD2 PRO A 2 7.976 -4.850 -2.301 1.00 0.00 H new ATOM 0 HD3 PRO A 2 8.212 -3.283 -1.553 1.00 0.00 H new ATOM 29 N GLU A 3 6.659 -7.260 -0.354 1.00 0.00 N ATOM 30 CA GLU A 3 6.440 -8.689 -0.500 1.00 0.00 C ATOM 31 C GLU A 3 5.970 -9.292 0.825 1.00 0.00 C ATOM 32 O GLU A 3 5.156 -10.215 0.837 1.00 0.00 O ATOM 33 CB GLU A 3 7.704 -9.388 -1.003 1.00 0.00 C ATOM 34 CG GLU A 3 8.755 -9.486 0.105 1.00 0.00 C ATOM 35 CD GLU A 3 10.049 -10.111 -0.420 1.00 0.00 C ATOM 36 OE1 GLU A 3 10.012 -11.324 -0.720 1.00 0.00 O ATOM 37 OE2 GLU A 3 11.046 -9.362 -0.509 1.00 0.00 O ATOM 0 H GLU A 3 7.602 -6.947 -0.583 1.00 0.00 H new ATOM 0 HA GLU A 3 5.658 -8.843 -1.244 1.00 0.00 H new ATOM 0 HB2 GLU A 3 7.454 -10.387 -1.361 1.00 0.00 H new ATOM 0 HB3 GLU A 3 8.114 -8.839 -1.851 1.00 0.00 H new ATOM 0 HG2 GLU A 3 8.962 -8.493 0.503 1.00 0.00 H new ATOM 0 HG3 GLU A 3 8.366 -10.085 0.928 1.00 0.00 H new ATOM 44 N ASP A 4 6.502 -8.747 1.909 1.00 0.00 N ATOM 45 CA ASP A 4 6.147 -9.220 3.236 1.00 0.00 C ATOM 46 C ASP A 4 4.808 -8.607 3.650 1.00 0.00 C ATOM 47 O ASP A 4 4.162 -9.087 4.580 1.00 0.00 O ATOM 48 CB ASP A 4 7.197 -8.805 4.268 1.00 0.00 C ATOM 49 CG ASP A 4 7.398 -9.792 5.420 1.00 0.00 C ATOM 50 OD1 ASP A 4 7.770 -10.947 5.119 1.00 0.00 O ATOM 51 OD2 ASP A 4 7.175 -9.370 6.575 1.00 0.00 O ATOM 0 H ASP A 4 7.177 -7.982 1.895 1.00 0.00 H new ATOM 0 HA ASP A 4 6.087 -10.308 3.201 1.00 0.00 H new ATOM 0 HB2 ASP A 4 8.150 -8.666 3.758 1.00 0.00 H new ATOM 0 HB3 ASP A 4 6.914 -7.838 4.683 1.00 0.00 H new ATOM 56 N TRP A 5 4.431 -7.554 2.939 1.00 0.00 N ATOM 57 CA TRP A 5 3.180 -6.870 3.221 1.00 0.00 C ATOM 58 C TRP A 5 2.331 -6.893 1.948 1.00 0.00 C ATOM 59 O TRP A 5 2.490 -7.777 1.108 1.00 0.00 O ATOM 60 CB TRP A 5 3.436 -5.455 3.743 1.00 0.00 C ATOM 61 CG TRP A 5 4.891 -5.189 4.136 1.00 0.00 C ATOM 62 CD1 TRP A 5 5.649 -5.873 5.004 1.00 0.00 C ATOM 63 CD2 TRP A 5 5.737 -4.133 3.637 1.00 0.00 C ATOM 64 NE1 TRP A 5 6.917 -5.337 5.100 1.00 0.00 N ATOM 65 CE2 TRP A 5 6.972 -4.245 4.242 1.00 0.00 C ATOM 66 CE3 TRP A 5 5.468 -3.116 2.704 1.00 0.00 C ATOM 67 CZ2 TRP A 5 8.036 -3.372 3.982 1.00 0.00 C ATOM 68 CZ3 TRP A 5 6.541 -2.252 2.455 1.00 0.00 C ATOM 69 CH2 TRP A 5 7.790 -2.351 3.056 1.00 0.00 C ATOM 0 H TRP A 5 4.970 -7.158 2.169 1.00 0.00 H new ATOM 0 HA TRP A 5 2.632 -7.379 4.014 1.00 0.00 H new ATOM 0 HB2 TRP A 5 3.140 -4.738 2.977 1.00 0.00 H new ATOM 0 HB3 TRP A 5 2.798 -5.278 4.609 1.00 0.00 H new ATOM 0 HD1 TRP A 5 5.310 -6.735 5.559 1.00 0.00 H new ATOM 0 HE1 TRP A 5 7.674 -5.679 5.692 1.00 0.00 H new ATOM 0 HE3 TRP A 5 4.509 -3.010 2.218 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 8.994 -3.480 4.469 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 6.387 -1.452 1.746 1.00 0.00 H new ATOM 0 HH2 TRP A 5 8.568 -1.643 2.810 1.00 0.00 H new ATOM 80 N PHE A 6 1.448 -5.911 1.847 1.00 0.00 N ATOM 81 CA PHE A 6 0.573 -5.807 0.691 1.00 0.00 C ATOM 82 C PHE A 6 -0.260 -7.079 0.518 1.00 0.00 C ATOM 83 O PHE A 6 0.289 -8.165 0.337 1.00 0.00 O ATOM 84 CB PHE A 6 1.471 -5.630 -0.535 1.00 0.00 C ATOM 85 CG PHE A 6 0.764 -5.887 -1.867 1.00 0.00 C ATOM 86 CD1 PHE A 6 -0.309 -5.132 -2.224 1.00 0.00 C ATOM 87 CD2 PHE A 6 1.209 -6.871 -2.694 1.00 0.00 C ATOM 88 CE1 PHE A 6 -0.966 -5.371 -3.460 1.00 0.00 C ATOM 89 CE2 PHE A 6 0.552 -7.110 -3.931 1.00 0.00 C ATOM 90 CZ PHE A 6 -0.521 -6.355 -4.287 1.00 0.00 C ATOM 0 H PHE A 6 1.319 -5.180 2.547 1.00 0.00 H new ATOM 0 HA PHE A 6 -0.113 -4.969 0.818 1.00 0.00 H new ATOM 0 HB2 PHE A 6 1.870 -4.616 -0.537 1.00 0.00 H new ATOM 0 HB3 PHE A 6 2.321 -6.307 -0.450 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -0.662 -4.350 -1.567 1.00 0.00 H new ATOM 0 HD2 PHE A 6 2.061 -7.470 -2.410 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -1.819 -4.772 -3.743 1.00 0.00 H new ATOM 0 HE2 PHE A 6 0.905 -7.891 -4.588 1.00 0.00 H new ATOM 0 HZ PHE A 6 -1.020 -6.537 -5.227 1.00 0.00 H new ATOM 100 N THR A 7 -1.571 -6.902 0.581 1.00 0.00 N ATOM 101 CA THR A 7 -2.485 -8.022 0.434 1.00 0.00 C ATOM 102 C THR A 7 -3.271 -7.901 -0.873 1.00 0.00 C ATOM 103 O THR A 7 -4.285 -7.207 -0.931 1.00 0.00 O ATOM 104 CB THR A 7 -3.377 -8.070 1.676 1.00 0.00 C ATOM 105 OG1 THR A 7 -3.948 -6.766 1.745 1.00 0.00 O ATOM 106 CG2 THR A 7 -2.572 -8.193 2.971 1.00 0.00 C ATOM 0 H THR A 7 -2.022 -6.000 0.732 1.00 0.00 H new ATOM 0 HA THR A 7 -1.945 -8.967 0.366 1.00 0.00 H new ATOM 0 HB THR A 7 -4.065 -8.911 1.595 1.00 0.00 H new ATOM 0 HG1 THR A 7 -4.218 -6.479 0.848 1.00 0.00 H new ATOM 0 HG21 THR A 7 -3.253 -8.223 3.821 1.00 0.00 H new ATOM 0 HG22 THR A 7 -1.981 -9.109 2.947 1.00 0.00 H new ATOM 0 HG23 THR A 7 -1.907 -7.335 3.069 1.00 0.00 H new ATOM 114 N PRO A 8 -2.759 -8.605 -1.918 1.00 0.00 N ATOM 115 CA PRO A 8 -3.401 -8.584 -3.221 1.00 0.00 C ATOM 116 C PRO A 8 -4.669 -9.439 -3.222 1.00 0.00 C ATOM 117 O PRO A 8 -5.445 -9.405 -4.176 1.00 0.00 O ATOM 118 CB PRO A 8 -2.343 -9.089 -4.189 1.00 0.00 C ATOM 119 CG PRO A 8 -1.311 -9.811 -3.339 1.00 0.00 C ATOM 120 CD PRO A 8 -1.560 -9.438 -1.887 1.00 0.00 C ATOM 0 HA PRO A 8 -3.740 -7.588 -3.506 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -2.779 -9.761 -4.928 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -1.889 -8.263 -4.737 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -1.391 -10.889 -3.475 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -0.303 -9.526 -3.639 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -1.710 -10.324 -1.271 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -0.713 -8.897 -1.466 1.00 0.00 H new ATOM 128 N ASP A 9 -4.842 -10.186 -2.141 1.00 0.00 N ATOM 129 CA ASP A 9 -6.003 -11.048 -2.005 1.00 0.00 C ATOM 130 C ASP A 9 -7.208 -10.209 -1.574 1.00 0.00 C ATOM 131 O ASP A 9 -8.329 -10.712 -1.513 1.00 0.00 O ATOM 132 CB ASP A 9 -5.770 -12.122 -0.940 1.00 0.00 C ATOM 133 CG ASP A 9 -5.945 -13.562 -1.425 1.00 0.00 C ATOM 134 OD1 ASP A 9 -6.779 -13.757 -2.335 1.00 0.00 O ATOM 135 OD2 ASP A 9 -5.242 -14.436 -0.873 1.00 0.00 O ATOM 0 H ASP A 9 -4.197 -10.212 -1.351 1.00 0.00 H new ATOM 0 HA ASP A 9 -6.182 -11.527 -2.968 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -4.761 -12.008 -0.545 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -6.458 -11.947 -0.113 1.00 0.00 H new ATOM 140 N THR A 10 -6.936 -8.945 -1.287 1.00 0.00 N ATOM 141 CA THR A 10 -7.984 -8.032 -0.865 1.00 0.00 C ATOM 142 C THR A 10 -7.734 -6.633 -1.433 1.00 0.00 C ATOM 143 O THR A 10 -7.945 -5.634 -0.747 1.00 0.00 O ATOM 144 CB THR A 10 -8.051 -8.064 0.664 1.00 0.00 C ATOM 145 OG1 THR A 10 -9.024 -7.074 0.989 1.00 0.00 O ATOM 146 CG2 THR A 10 -6.766 -7.552 1.317 1.00 0.00 C ATOM 0 H THR A 10 -6.005 -8.531 -1.338 1.00 0.00 H new ATOM 0 HA THR A 10 -8.955 -8.338 -1.254 1.00 0.00 H new ATOM 0 HB THR A 10 -8.246 -9.083 0.998 1.00 0.00 H new ATOM 0 HG1 THR A 10 -8.695 -6.191 0.720 1.00 0.00 H new ATOM 0 HG21 THR A 10 -6.867 -7.596 2.401 1.00 0.00 H new ATOM 0 HG22 THR A 10 -5.927 -8.173 1.005 1.00 0.00 H new ATOM 0 HG23 THR A 10 -6.588 -6.521 1.011 1.00 0.00 H new ATOM 154 N CYS A 11 -7.289 -6.607 -2.680 1.00 0.00 N ATOM 155 CA CYS A 11 -7.008 -5.348 -3.348 1.00 0.00 C ATOM 156 C CYS A 11 -7.353 -5.503 -4.831 1.00 0.00 C ATOM 157 O CYS A 11 -7.798 -6.566 -5.260 1.00 0.00 O ATOM 158 CB CYS A 11 -5.556 -4.910 -3.143 1.00 0.00 C ATOM 159 SG CYS A 11 -5.284 -3.102 -3.204 1.00 0.00 S ATOM 0 H CYS A 11 -7.116 -7.438 -3.246 1.00 0.00 H new ATOM 0 HA CYS A 11 -7.622 -4.559 -2.914 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.212 -5.283 -2.178 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -4.938 -5.382 -3.906 1.00 0.00 H new ATOM 164 N ALA A 12 -7.136 -4.426 -5.572 1.00 0.00 N ATOM 165 CA ALA A 12 -7.419 -4.429 -6.997 1.00 0.00 C ATOM 166 C ALA A 12 -6.136 -4.753 -7.766 1.00 0.00 C ATOM 167 O ALA A 12 -6.182 -5.400 -8.811 1.00 0.00 O ATOM 168 CB ALA A 12 -8.017 -3.080 -7.402 1.00 0.00 C ATOM 0 H ALA A 12 -6.768 -3.546 -5.212 1.00 0.00 H new ATOM 0 HA ALA A 12 -8.153 -5.197 -7.241 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -8.229 -3.082 -8.471 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -8.941 -2.911 -6.849 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -7.307 -2.284 -7.175 1.00 0.00 H new ATOM 174 N TYR A 13 -5.023 -4.288 -7.219 1.00 0.00 N ATOM 175 CA TYR A 13 -3.730 -4.520 -7.841 1.00 0.00 C ATOM 176 C TYR A 13 -3.160 -5.879 -7.429 1.00 0.00 C ATOM 177 O TYR A 13 -3.323 -6.304 -6.287 1.00 0.00 O ATOM 178 CB TYR A 13 -2.808 -3.415 -7.322 1.00 0.00 C ATOM 179 CG TYR A 13 -3.376 -2.003 -7.484 1.00 0.00 C ATOM 180 CD1 TYR A 13 -3.717 -1.536 -8.737 1.00 0.00 C ATOM 181 CD2 TYR A 13 -3.549 -1.198 -6.376 1.00 0.00 C ATOM 182 CE1 TYR A 13 -4.252 -0.207 -8.889 1.00 0.00 C ATOM 183 CE2 TYR A 13 -4.084 0.130 -6.528 1.00 0.00 C ATOM 184 CZ TYR A 13 -4.409 0.560 -7.777 1.00 0.00 C ATOM 185 OH TYR A 13 -4.914 1.815 -7.920 1.00 0.00 O ATOM 0 H TYR A 13 -4.989 -3.752 -6.352 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.820 -4.513 -8.927 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.602 -3.594 -6.267 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.855 -3.475 -7.847 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.583 -2.167 -9.603 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.283 -1.564 -5.395 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -4.522 0.172 -9.864 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.224 0.770 -5.670 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.971 2.246 -7.042 1.00 0.00 H new ATOM 195 N GLY A 14 -2.502 -6.522 -8.383 1.00 0.00 N ATOM 196 CA GLY A 14 -1.907 -7.824 -8.134 1.00 0.00 C ATOM 197 C GLY A 14 -0.405 -7.698 -7.871 1.00 0.00 C ATOM 198 O GLY A 14 0.231 -8.649 -7.418 1.00 0.00 O ATOM 0 H GLY A 14 -2.368 -6.166 -9.329 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -2.392 -8.292 -7.277 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -2.077 -8.475 -8.991 1.00 0.00 H new ATOM 202 N ASP A 15 0.118 -6.517 -8.165 1.00 0.00 N ATOM 203 CA ASP A 15 1.533 -6.255 -7.965 1.00 0.00 C ATOM 204 C ASP A 15 1.722 -5.445 -6.681 1.00 0.00 C ATOM 205 O ASP A 15 0.908 -4.578 -6.365 1.00 0.00 O ATOM 206 CB ASP A 15 2.112 -5.443 -9.126 1.00 0.00 C ATOM 207 CG ASP A 15 1.507 -5.752 -10.496 1.00 0.00 C ATOM 208 OD1 ASP A 15 1.026 -6.894 -10.660 1.00 0.00 O ATOM 209 OD2 ASP A 15 1.538 -4.839 -11.349 1.00 0.00 O ATOM 0 H ASP A 15 -0.413 -5.731 -8.540 1.00 0.00 H new ATOM 0 HA ASP A 15 2.048 -7.214 -7.903 1.00 0.00 H new ATOM 0 HB2 ASP A 15 1.971 -4.383 -8.914 1.00 0.00 H new ATOM 0 HB3 ASP A 15 3.187 -5.619 -9.172 1.00 0.00 H new ATOM 214 N SER A 16 2.799 -5.756 -5.975 1.00 0.00 N ATOM 215 CA SER A 16 3.104 -5.068 -4.733 1.00 0.00 C ATOM 216 C SER A 16 3.861 -3.771 -5.025 1.00 0.00 C ATOM 217 O SER A 16 3.630 -2.753 -4.374 1.00 0.00 O ATOM 218 CB SER A 16 3.921 -5.960 -3.796 1.00 0.00 C ATOM 219 OG SER A 16 5.273 -6.090 -4.227 1.00 0.00 O ATOM 0 H SER A 16 3.471 -6.476 -6.240 1.00 0.00 H new ATOM 0 HA SER A 16 2.164 -4.828 -4.235 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.900 -5.543 -2.789 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.461 -6.947 -3.742 1.00 0.00 H new ATOM 0 HG SER A 16 5.762 -6.665 -3.602 1.00 0.00 H new ATOM 225 N ASN A 17 4.750 -3.850 -6.005 1.00 0.00 N ATOM 226 CA ASN A 17 5.542 -2.695 -6.391 1.00 0.00 C ATOM 227 C ASN A 17 4.619 -1.615 -6.959 1.00 0.00 C ATOM 228 O ASN A 17 4.690 -0.457 -6.553 1.00 0.00 O ATOM 229 CB ASN A 17 6.561 -3.063 -7.472 1.00 0.00 C ATOM 230 CG ASN A 17 7.955 -3.250 -6.871 1.00 0.00 C ATOM 231 OD1 ASN A 17 8.327 -2.624 -5.892 1.00 0.00 O ATOM 232 ND2 ASN A 17 8.704 -4.145 -7.509 1.00 0.00 N ATOM 0 H ASN A 17 4.939 -4.696 -6.543 1.00 0.00 H new ATOM 0 HA ASN A 17 6.068 -2.336 -5.506 1.00 0.00 H new ATOM 0 HB2 ASN A 17 6.251 -3.981 -7.972 1.00 0.00 H new ATOM 0 HB3 ASN A 17 6.590 -2.281 -8.231 1.00 0.00 H new ATOM 0 HD21 ASN A 17 9.651 -4.342 -7.184 1.00 0.00 H new ATOM 0 HD22 ASN A 17 8.332 -4.634 -8.323 1.00 0.00 H new ATOM 239 N THR A 18 3.774 -2.034 -7.890 1.00 0.00 N ATOM 240 CA THR A 18 2.838 -1.117 -8.518 1.00 0.00 C ATOM 241 C THR A 18 1.763 -0.685 -7.518 1.00 0.00 C ATOM 242 O THR A 18 1.297 0.453 -7.556 1.00 0.00 O ATOM 243 CB THR A 18 2.270 -1.801 -9.763 1.00 0.00 C ATOM 244 OG1 THR A 18 2.075 -0.734 -10.687 1.00 0.00 O ATOM 245 CG2 THR A 18 0.863 -2.358 -9.534 1.00 0.00 C ATOM 0 H THR A 18 3.718 -2.996 -8.224 1.00 0.00 H new ATOM 0 HA THR A 18 3.334 -0.198 -8.832 1.00 0.00 H new ATOM 0 HB THR A 18 2.935 -2.609 -10.069 1.00 0.00 H new ATOM 0 HG1 THR A 18 1.710 -1.089 -11.524 1.00 0.00 H new ATOM 0 HG21 THR A 18 0.506 -2.833 -10.448 1.00 0.00 H new ATOM 0 HG22 THR A 18 0.889 -3.093 -8.730 1.00 0.00 H new ATOM 0 HG23 THR A 18 0.190 -1.545 -9.261 1.00 0.00 H new ATOM 253 N ALA A 19 1.402 -1.615 -6.647 1.00 0.00 N ATOM 254 CA ALA A 19 0.391 -1.345 -5.639 1.00 0.00 C ATOM 255 C ALA A 19 0.869 -0.205 -4.737 1.00 0.00 C ATOM 256 O ALA A 19 0.200 0.820 -4.618 1.00 0.00 O ATOM 257 CB ALA A 19 0.097 -2.625 -4.854 1.00 0.00 C ATOM 0 H ALA A 19 1.792 -2.557 -6.618 1.00 0.00 H new ATOM 0 HA ALA A 19 -0.541 -1.028 -6.106 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -0.661 -2.422 -4.098 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -0.267 -3.394 -5.535 1.00 0.00 H new ATOM 0 HB3 ALA A 19 1.009 -2.972 -4.369 1.00 0.00 H new ATOM 263 N TRP A 20 2.024 -0.422 -4.124 1.00 0.00 N ATOM 264 CA TRP A 20 2.599 0.574 -3.236 1.00 0.00 C ATOM 265 C TRP A 20 2.716 1.887 -4.012 1.00 0.00 C ATOM 266 O TRP A 20 2.241 2.926 -3.555 1.00 0.00 O ATOM 267 CB TRP A 20 3.936 0.095 -2.667 1.00 0.00 C ATOM 268 CG TRP A 20 4.716 1.175 -1.917 1.00 0.00 C ATOM 269 CD1 TRP A 20 5.240 2.307 -2.408 1.00 0.00 C ATOM 270 CD2 TRP A 20 5.042 1.181 -0.511 1.00 0.00 C ATOM 271 NE1 TRP A 20 5.877 3.038 -1.426 1.00 0.00 N ATOM 272 CE2 TRP A 20 5.752 2.332 -0.236 1.00 0.00 C ATOM 273 CE3 TRP A 20 4.745 0.245 0.496 1.00 0.00 C ATOM 274 CZ2 TRP A 20 6.226 2.653 1.042 1.00 0.00 C ATOM 275 CZ3 TRP A 20 5.226 0.581 1.767 1.00 0.00 C ATOM 276 CH2 TRP A 20 5.942 1.735 2.060 1.00 0.00 C ATOM 0 H TRP A 20 2.577 -1.273 -4.225 1.00 0.00 H new ATOM 0 HA TRP A 20 1.956 0.736 -2.371 1.00 0.00 H new ATOM 0 HB2 TRP A 20 3.753 -0.741 -1.992 1.00 0.00 H new ATOM 0 HB3 TRP A 20 4.552 -0.283 -3.483 1.00 0.00 H new ATOM 0 HD1 TRP A 20 5.172 2.609 -3.443 1.00 0.00 H new ATOM 0 HE1 TRP A 20 6.352 3.932 -1.551 1.00 0.00 H new ATOM 0 HE3 TRP A 20 4.190 -0.661 0.304 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 6.781 3.560 1.232 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 5.026 -0.105 2.577 1.00 0.00 H new ATOM 0 HH2 TRP A 20 6.278 1.923 3.069 1.00 0.00 H new ATOM 287 N THR A 21 3.350 1.798 -5.172 1.00 0.00 N ATOM 288 CA THR A 21 3.535 2.967 -6.015 1.00 0.00 C ATOM 289 C THR A 21 2.190 3.641 -6.295 1.00 0.00 C ATOM 290 O THR A 21 2.005 4.817 -5.985 1.00 0.00 O ATOM 291 CB THR A 21 4.268 2.524 -7.283 1.00 0.00 C ATOM 292 OG1 THR A 21 5.622 2.903 -7.052 1.00 0.00 O ATOM 293 CG2 THR A 21 3.857 3.338 -8.512 1.00 0.00 C ATOM 0 H THR A 21 3.742 0.935 -5.548 1.00 0.00 H new ATOM 0 HA THR A 21 4.144 3.722 -5.517 1.00 0.00 H new ATOM 0 HB THR A 21 4.071 1.468 -7.465 1.00 0.00 H new ATOM 0 HG1 THR A 21 6.169 2.651 -7.825 1.00 0.00 H new ATOM 0 HG21 THR A 21 4.406 2.983 -9.384 1.00 0.00 H new ATOM 0 HG22 THR A 21 2.787 3.221 -8.685 1.00 0.00 H new ATOM 0 HG23 THR A 21 4.084 4.391 -8.344 1.00 0.00 H new ATOM 301 N THR A 22 1.287 2.867 -6.878 1.00 0.00 N ATOM 302 CA THR A 22 -0.036 3.375 -7.203 1.00 0.00 C ATOM 303 C THR A 22 -0.724 3.913 -5.947 1.00 0.00 C ATOM 304 O THR A 22 -1.693 4.664 -6.039 1.00 0.00 O ATOM 305 CB THR A 22 -0.817 2.253 -7.891 1.00 0.00 C ATOM 306 OG1 THR A 22 -0.141 2.070 -9.132 1.00 0.00 O ATOM 307 CG2 THR A 22 -2.228 2.685 -8.295 1.00 0.00 C ATOM 0 H THR A 22 1.445 1.892 -7.134 1.00 0.00 H new ATOM 0 HA THR A 22 0.022 4.219 -7.890 1.00 0.00 H new ATOM 0 HB THR A 22 -0.878 1.392 -7.226 1.00 0.00 H new ATOM 0 HG1 THR A 22 0.600 1.440 -9.011 1.00 0.00 H new ATOM 0 HG21 THR A 22 -2.739 1.852 -8.779 1.00 0.00 H new ATOM 0 HG22 THR A 22 -2.785 2.986 -7.407 1.00 0.00 H new ATOM 0 HG23 THR A 22 -2.167 3.525 -8.987 1.00 0.00 H new ATOM 315 N CYS A 23 -0.195 3.507 -4.802 1.00 0.00 N ATOM 316 CA CYS A 23 -0.747 3.939 -3.528 1.00 0.00 C ATOM 317 C CYS A 23 -0.039 5.229 -3.111 1.00 0.00 C ATOM 318 O CYS A 23 -0.668 6.143 -2.580 1.00 0.00 O ATOM 319 CB CYS A 23 -0.625 2.850 -2.461 1.00 0.00 C ATOM 320 SG CYS A 23 -2.192 1.999 -2.049 1.00 0.00 S ATOM 0 H CYS A 23 0.609 2.884 -4.729 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.814 4.131 -3.637 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.097 2.107 -2.801 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.220 3.295 -1.552 1.00 0.00 H new ATOM 325 N THR A 24 1.261 5.263 -3.368 1.00 0.00 N ATOM 326 CA THR A 24 2.061 6.426 -3.026 1.00 0.00 C ATOM 327 C THR A 24 1.975 7.478 -4.134 1.00 0.00 C ATOM 328 O THR A 24 2.991 7.859 -4.713 1.00 0.00 O ATOM 329 CB THR A 24 3.489 5.953 -2.747 1.00 0.00 C ATOM 330 OG1 THR A 24 3.661 4.838 -3.618 1.00 0.00 O ATOM 331 CG2 THR A 24 3.647 5.359 -1.346 1.00 0.00 C ATOM 0 H THR A 24 1.779 4.503 -3.809 1.00 0.00 H new ATOM 0 HA THR A 24 1.684 6.914 -2.128 1.00 0.00 H new ATOM 0 HB THR A 24 4.178 6.789 -2.866 1.00 0.00 H new ATOM 0 HG1 THR A 24 3.324 4.027 -3.182 1.00 0.00 H new ATOM 0 HG21 THR A 24 4.679 5.039 -1.201 1.00 0.00 H new ATOM 0 HG22 THR A 24 3.392 6.112 -0.601 1.00 0.00 H new ATOM 0 HG23 THR A 24 2.983 4.502 -1.237 1.00 0.00 H new ATOM 339 N THR A 25 0.753 7.917 -4.394 1.00 0.00 N ATOM 340 CA THR A 25 0.520 8.917 -5.423 1.00 0.00 C ATOM 341 C THR A 25 -0.594 9.875 -4.994 1.00 0.00 C ATOM 342 O THR A 25 -1.356 9.574 -4.077 1.00 0.00 O ATOM 343 CB THR A 25 0.223 8.187 -6.734 1.00 0.00 C ATOM 344 OG1 THR A 25 -0.563 7.067 -6.336 1.00 0.00 O ATOM 345 CG2 THR A 25 1.474 7.563 -7.354 1.00 0.00 C ATOM 0 H THR A 25 -0.087 7.599 -3.910 1.00 0.00 H new ATOM 0 HA THR A 25 1.401 9.541 -5.575 1.00 0.00 H new ATOM 0 HB THR A 25 -0.224 8.883 -7.444 1.00 0.00 H new ATOM 0 HG1 THR A 25 -0.538 6.384 -7.038 1.00 0.00 H new ATOM 0 HG21 THR A 25 1.207 7.058 -8.282 1.00 0.00 H new ATOM 0 HG22 THR A 25 2.205 8.344 -7.564 1.00 0.00 H new ATOM 0 HG23 THR A 25 1.904 6.842 -6.659 1.00 0.00 H new ATOM 353 N PRO A 26 -0.654 11.038 -5.696 1.00 0.00 N ATOM 354 CA PRO A 26 -1.661 12.041 -5.397 1.00 0.00 C ATOM 355 C PRO A 26 -3.033 11.613 -5.922 1.00 0.00 C ATOM 356 O PRO A 26 -3.174 11.270 -7.095 1.00 0.00 O ATOM 357 CB PRO A 26 -1.150 13.318 -6.045 1.00 0.00 C ATOM 358 CG PRO A 26 -0.116 12.880 -7.070 1.00 0.00 C ATOM 359 CD PRO A 26 0.233 11.427 -6.789 1.00 0.00 C ATOM 0 HA PRO A 26 -1.807 12.184 -4.326 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -1.963 13.867 -6.520 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -0.707 13.983 -5.303 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -0.510 12.989 -8.080 1.00 0.00 H new ATOM 0 HG3 PRO A 26 0.774 13.506 -7.006 1.00 0.00 H new ATOM 0 HD2 PRO A 26 0.074 10.804 -7.669 1.00 0.00 H new ATOM 0 HD3 PRO A 26 1.280 11.319 -6.507 1.00 0.00 H new ATOM 367 N GLY A 27 -4.011 11.647 -5.028 1.00 0.00 N ATOM 368 CA GLY A 27 -5.366 11.267 -5.386 1.00 0.00 C ATOM 369 C GLY A 27 -6.344 11.594 -4.256 1.00 0.00 C ATOM 370 O GLY A 27 -6.192 12.605 -3.571 1.00 0.00 O ATOM 0 H GLY A 27 -3.891 11.932 -4.056 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -5.666 11.790 -6.294 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -5.402 10.200 -5.606 1.00 0.00 H new ATOM 374 N GLN A 28 -7.328 10.721 -4.096 1.00 0.00 N ATOM 375 CA GLN A 28 -8.330 10.904 -3.060 1.00 0.00 C ATOM 376 C GLN A 28 -8.173 9.837 -1.975 1.00 0.00 C ATOM 377 O GLN A 28 -8.260 10.139 -0.786 1.00 0.00 O ATOM 378 CB GLN A 28 -9.741 10.880 -3.653 1.00 0.00 C ATOM 379 CG GLN A 28 -10.081 9.494 -4.204 1.00 0.00 C ATOM 380 CD GLN A 28 -11.481 9.478 -4.821 1.00 0.00 C ATOM 381 OE1 GLN A 28 -12.145 10.494 -4.943 1.00 0.00 O ATOM 382 NE2 GLN A 28 -11.890 8.271 -5.201 1.00 0.00 N ATOM 0 H GLN A 28 -7.453 9.885 -4.667 1.00 0.00 H new ATOM 0 HA GLN A 28 -8.179 11.882 -2.604 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -10.466 11.159 -2.888 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -9.817 11.620 -4.449 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -9.345 9.207 -4.955 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -10.024 8.756 -3.404 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -11.283 7.462 -5.070 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -12.811 8.154 -5.624 1.00 0.00 H new ATOM 391 N THR A 29 -7.945 8.611 -2.423 1.00 0.00 N ATOM 392 CA THR A 29 -7.776 7.498 -1.505 1.00 0.00 C ATOM 393 C THR A 29 -6.338 6.978 -1.557 1.00 0.00 C ATOM 394 O THR A 29 -6.111 5.769 -1.558 1.00 0.00 O ATOM 395 CB THR A 29 -8.819 6.435 -1.853 1.00 0.00 C ATOM 396 OG1 THR A 29 -8.714 6.295 -3.267 1.00 0.00 O ATOM 397 CG2 THR A 29 -10.252 6.926 -1.633 1.00 0.00 C ATOM 0 H THR A 29 -7.873 8.364 -3.410 1.00 0.00 H new ATOM 0 HA THR A 29 -7.939 7.808 -0.473 1.00 0.00 H new ATOM 0 HB THR A 29 -8.644 5.544 -1.250 1.00 0.00 H new ATOM 0 HG1 THR A 29 -9.355 5.622 -3.578 1.00 0.00 H new ATOM 0 HG21 THR A 29 -10.953 6.133 -1.895 1.00 0.00 H new ATOM 0 HG22 THR A 29 -10.387 7.198 -0.586 1.00 0.00 H new ATOM 0 HG23 THR A 29 -10.439 7.797 -2.261 1.00 0.00 H new ATOM 405 N CYS A 30 -5.404 7.917 -1.599 1.00 0.00 N ATOM 406 CA CYS A 30 -3.994 7.569 -1.652 1.00 0.00 C ATOM 407 C CYS A 30 -3.630 6.846 -0.354 1.00 0.00 C ATOM 408 O CYS A 30 -3.198 5.694 -0.381 1.00 0.00 O ATOM 409 CB CYS A 30 -3.116 8.800 -1.885 1.00 0.00 C ATOM 410 SG CYS A 30 -1.360 8.589 -1.416 1.00 0.00 S ATOM 0 H CYS A 30 -5.596 8.919 -1.597 1.00 0.00 H new ATOM 0 HA CYS A 30 -3.811 6.908 -2.499 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -3.166 9.070 -2.940 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -3.530 9.636 -1.322 1.00 0.00 H new ATOM 415 N TYR A 31 -3.817 7.551 0.752 1.00 0.00 N ATOM 416 CA TYR A 31 -3.513 6.991 2.058 1.00 0.00 C ATOM 417 C TYR A 31 -4.582 5.982 2.484 1.00 0.00 C ATOM 418 O TYR A 31 -4.364 5.192 3.401 1.00 0.00 O ATOM 419 CB TYR A 31 -3.522 8.168 3.035 1.00 0.00 C ATOM 420 CG TYR A 31 -3.475 7.756 4.507 1.00 0.00 C ATOM 421 CD1 TYR A 31 -4.631 7.367 5.152 1.00 0.00 C ATOM 422 CD2 TYR A 31 -2.275 7.773 5.190 1.00 0.00 C ATOM 423 CE1 TYR A 31 -4.586 6.978 6.538 1.00 0.00 C ATOM 424 CE2 TYR A 31 -2.231 7.384 6.576 1.00 0.00 C ATOM 425 CZ TYR A 31 -3.388 7.007 7.182 1.00 0.00 C ATOM 426 OH TYR A 31 -3.346 6.640 8.491 1.00 0.00 O ATOM 0 H TYR A 31 -4.176 8.506 0.771 1.00 0.00 H new ATOM 0 HA TYR A 31 -2.555 6.471 2.039 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -2.668 8.811 2.821 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -4.419 8.762 2.863 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -5.569 7.354 4.618 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -1.370 8.078 4.685 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -5.483 6.670 7.054 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -1.299 7.392 7.122 1.00 0.00 H new ATOM 0 HH TYR A 31 -4.047 5.978 8.668 1.00 0.00 H new ATOM 436 N THR A 32 -5.714 6.043 1.798 1.00 0.00 N ATOM 437 CA THR A 32 -6.817 5.144 2.093 1.00 0.00 C ATOM 438 C THR A 32 -6.500 3.730 1.603 1.00 0.00 C ATOM 439 O THR A 32 -6.813 2.751 2.277 1.00 0.00 O ATOM 440 CB THR A 32 -8.085 5.733 1.472 1.00 0.00 C ATOM 441 OG1 THR A 32 -8.488 6.742 2.395 1.00 0.00 O ATOM 442 CG2 THR A 32 -9.251 4.742 1.472 1.00 0.00 C ATOM 0 H THR A 32 -5.891 6.701 1.039 1.00 0.00 H new ATOM 0 HA THR A 32 -6.976 5.052 3.167 1.00 0.00 H new ATOM 0 HB THR A 32 -7.876 6.048 0.450 1.00 0.00 H new ATOM 0 HG1 THR A 32 -9.303 7.177 2.069 1.00 0.00 H new ATOM 0 HG21 THR A 32 -10.126 5.210 1.021 1.00 0.00 H new ATOM 0 HG22 THR A 32 -8.976 3.857 0.898 1.00 0.00 H new ATOM 0 HG23 THR A 32 -9.483 4.453 2.497 1.00 0.00 H new ATOM 450 N CYS A 33 -5.882 3.669 0.432 1.00 0.00 N ATOM 451 CA CYS A 33 -5.519 2.392 -0.157 1.00 0.00 C ATOM 452 C CYS A 33 -4.317 1.834 0.609 1.00 0.00 C ATOM 453 O CYS A 33 -4.061 0.632 0.579 1.00 0.00 O ATOM 454 CB CYS A 33 -5.232 2.520 -1.654 1.00 0.00 C ATOM 455 SG CYS A 33 -3.666 3.371 -2.066 1.00 0.00 S ATOM 0 H CYS A 33 -5.624 4.484 -0.124 1.00 0.00 H new ATOM 0 HA CYS A 33 -6.356 1.699 -0.073 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -5.213 1.522 -2.092 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -6.056 3.058 -2.123 1.00 0.00 H new ATOM 460 N CYS A 34 -3.611 2.735 1.276 1.00 0.00 N ATOM 461 CA CYS A 34 -2.442 2.349 2.048 1.00 0.00 C ATOM 462 C CYS A 34 -2.904 1.465 3.209 1.00 0.00 C ATOM 463 O CYS A 34 -2.086 0.838 3.880 1.00 0.00 O ATOM 464 CB CYS A 34 -1.658 3.568 2.536 1.00 0.00 C ATOM 465 SG CYS A 34 -0.715 4.445 1.235 1.00 0.00 S ATOM 0 H CYS A 34 -3.826 3.732 1.298 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.755 1.787 1.415 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.354 4.270 2.996 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.965 3.249 3.315 1.00 0.00 H new ATOM 470 N SER A 35 -4.213 1.444 3.410 1.00 0.00 N ATOM 471 CA SER A 35 -4.793 0.648 4.478 1.00 0.00 C ATOM 472 C SER A 35 -5.639 -0.483 3.888 1.00 0.00 C ATOM 473 O SER A 35 -6.235 -1.267 4.625 1.00 0.00 O ATOM 474 CB SER A 35 -5.642 1.513 5.411 1.00 0.00 C ATOM 475 OG SER A 35 -6.321 0.734 6.392 1.00 0.00 O ATOM 0 H SER A 35 -4.889 1.965 2.851 1.00 0.00 H new ATOM 0 HA SER A 35 -3.980 0.218 5.064 1.00 0.00 H new ATOM 0 HB2 SER A 35 -5.004 2.245 5.907 1.00 0.00 H new ATOM 0 HB3 SER A 35 -6.371 2.072 4.824 1.00 0.00 H new ATOM 0 HG SER A 35 -5.810 0.743 7.228 1.00 0.00 H new ATOM 481 N SER A 36 -5.664 -0.531 2.564 1.00 0.00 N ATOM 482 CA SER A 36 -6.427 -1.552 1.867 1.00 0.00 C ATOM 483 C SER A 36 -5.481 -2.485 1.107 1.00 0.00 C ATOM 484 O SER A 36 -5.694 -3.695 1.069 1.00 0.00 O ATOM 485 CB SER A 36 -7.438 -0.925 0.906 1.00 0.00 C ATOM 486 OG SER A 36 -6.818 -0.449 -0.286 1.00 0.00 O ATOM 0 H SER A 36 -5.168 0.121 1.956 1.00 0.00 H new ATOM 0 HA SER A 36 -6.980 -2.130 2.607 1.00 0.00 H new ATOM 0 HB2 SER A 36 -8.199 -1.662 0.649 1.00 0.00 H new ATOM 0 HB3 SER A 36 -7.948 -0.100 1.404 1.00 0.00 H new ATOM 0 HG SER A 36 -7.462 0.081 -0.800 1.00 0.00 H new ATOM 492 N CYS A 37 -4.455 -1.885 0.521 1.00 0.00 N ATOM 493 CA CYS A 37 -3.475 -2.646 -0.235 1.00 0.00 C ATOM 494 C CYS A 37 -2.311 -2.991 0.696 1.00 0.00 C ATOM 495 O CYS A 37 -1.191 -3.215 0.239 1.00 0.00 O ATOM 496 CB CYS A 37 -3.006 -1.888 -1.479 1.00 0.00 C ATOM 497 SG CYS A 37 -3.342 -2.734 -3.066 1.00 0.00 S ATOM 0 H CYS A 37 -4.281 -0.880 0.555 1.00 0.00 H new ATOM 0 HA CYS A 37 -3.930 -3.566 -0.601 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.489 -0.911 -1.495 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -1.933 -1.712 -1.397 1.00 0.00 H new ATOM 502 N PHE A 38 -2.616 -3.022 1.985 1.00 0.00 N ATOM 503 CA PHE A 38 -1.609 -3.335 2.984 1.00 0.00 C ATOM 504 C PHE A 38 -2.255 -3.857 4.269 1.00 0.00 C ATOM 505 O PHE A 38 -3.475 -3.803 4.421 1.00 0.00 O ATOM 506 CB PHE A 38 -0.866 -2.034 3.293 1.00 0.00 C ATOM 507 CG PHE A 38 0.034 -1.547 2.156 1.00 0.00 C ATOM 508 CD1 PHE A 38 0.858 -2.421 1.518 1.00 0.00 C ATOM 509 CD2 PHE A 38 0.011 -0.239 1.784 1.00 0.00 C ATOM 510 CE1 PHE A 38 1.693 -1.968 0.463 1.00 0.00 C ATOM 511 CE2 PHE A 38 0.846 0.214 0.728 1.00 0.00 C ATOM 512 CZ PHE A 38 1.670 -0.660 0.090 1.00 0.00 C ATOM 0 H PHE A 38 -3.546 -2.836 2.360 1.00 0.00 H new ATOM 0 HA PHE A 38 -0.938 -4.107 2.607 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -1.595 -1.257 3.524 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -0.259 -2.178 4.187 1.00 0.00 H new ATOM 0 HD1 PHE A 38 0.877 -3.459 1.814 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -0.642 0.455 2.292 1.00 0.00 H new ATOM 0 HE1 PHE A 38 2.347 -2.662 -0.044 1.00 0.00 H new ATOM 0 HE2 PHE A 38 0.827 1.252 0.432 1.00 0.00 H new ATOM 0 HZ PHE A 38 2.306 -0.316 -0.712 1.00 0.00 H new ATOM 522 N ASP A 39 -1.409 -4.350 5.161 1.00 0.00 N ATOM 523 CA ASP A 39 -1.883 -4.881 6.428 1.00 0.00 C ATOM 524 C ASP A 39 -1.437 -3.956 7.563 1.00 0.00 C ATOM 525 O ASP A 39 -2.000 -2.878 7.746 1.00 0.00 O ATOM 526 CB ASP A 39 -1.301 -6.271 6.695 1.00 0.00 C ATOM 527 CG ASP A 39 -1.613 -6.849 8.077 1.00 0.00 C ATOM 528 OD1 ASP A 39 -2.719 -6.552 8.579 1.00 0.00 O ATOM 529 OD2 ASP A 39 -0.740 -7.574 8.600 1.00 0.00 O ATOM 0 H ASP A 39 -0.398 -4.393 5.032 1.00 0.00 H new ATOM 0 HA ASP A 39 -2.970 -4.948 6.380 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -1.678 -6.958 5.937 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -0.219 -6.225 6.573 1.00 0.00 H new ATOM 534 N VAL A 40 -0.431 -4.412 8.294 1.00 0.00 N ATOM 535 CA VAL A 40 0.097 -3.638 9.405 1.00 0.00 C ATOM 536 C VAL A 40 1.279 -2.798 8.920 1.00 0.00 C ATOM 537 O VAL A 40 1.301 -1.583 9.111 1.00 0.00 O ATOM 538 CB VAL A 40 0.460 -4.569 10.565 1.00 0.00 C ATOM 539 CG1 VAL A 40 1.664 -5.443 10.209 1.00 0.00 C ATOM 540 CG2 VAL A 40 0.719 -3.773 11.846 1.00 0.00 C ATOM 0 H VAL A 40 0.033 -5.307 8.139 1.00 0.00 H new ATOM 0 HA VAL A 40 -0.658 -2.948 9.783 1.00 0.00 H new ATOM 0 HB VAL A 40 -0.390 -5.227 10.746 1.00 0.00 H new ATOM 0 HG11 VAL A 40 1.901 -6.095 11.050 1.00 0.00 H new ATOM 0 HG12 VAL A 40 1.428 -6.050 9.335 1.00 0.00 H new ATOM 0 HG13 VAL A 40 2.522 -4.808 9.989 1.00 0.00 H new ATOM 0 HG21 VAL A 40 0.975 -4.458 12.654 1.00 0.00 H new ATOM 0 HG22 VAL A 40 1.544 -3.080 11.683 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -0.177 -3.214 12.114 1.00 0.00 H new ATOM 550 N VAL A 41 2.234 -3.478 8.303 1.00 0.00 N ATOM 551 CA VAL A 41 3.417 -2.809 7.789 1.00 0.00 C ATOM 552 C VAL A 41 3.031 -1.961 6.575 1.00 0.00 C ATOM 553 O VAL A 41 3.101 -0.734 6.623 1.00 0.00 O ATOM 554 CB VAL A 41 4.506 -3.837 7.478 1.00 0.00 C ATOM 555 CG1 VAL A 41 5.797 -3.150 7.029 1.00 0.00 C ATOM 556 CG2 VAL A 41 4.760 -4.748 8.682 1.00 0.00 C ATOM 0 H VAL A 41 2.213 -4.486 8.147 1.00 0.00 H new ATOM 0 HA VAL A 41 3.830 -2.134 8.539 1.00 0.00 H new ATOM 0 HB VAL A 41 4.154 -4.459 6.655 1.00 0.00 H new ATOM 0 HG11 VAL A 41 6.555 -3.904 6.814 1.00 0.00 H new ATOM 0 HG12 VAL A 41 5.604 -2.564 6.131 1.00 0.00 H new ATOM 0 HG13 VAL A 41 6.154 -2.492 7.822 1.00 0.00 H new ATOM 0 HG21 VAL A 41 5.538 -5.470 8.434 1.00 0.00 H new ATOM 0 HG22 VAL A 41 5.080 -4.146 9.532 1.00 0.00 H new ATOM 0 HG23 VAL A 41 3.842 -5.278 8.937 1.00 0.00 H new ATOM 566 N GLY A 42 2.633 -2.650 5.515 1.00 0.00 N ATOM 567 CA GLY A 42 2.236 -1.975 4.291 1.00 0.00 C ATOM 568 C GLY A 42 1.502 -0.669 4.598 1.00 0.00 C ATOM 569 O GLY A 42 1.576 0.286 3.825 1.00 0.00 O ATOM 0 H GLY A 42 2.577 -3.668 5.479 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.117 -1.767 3.684 1.00 0.00 H new ATOM 0 HA3 GLY A 42 1.592 -2.629 3.704 1.00 0.00 H new ATOM 573 N GLU A 43 0.809 -0.668 5.727 1.00 0.00 N ATOM 574 CA GLU A 43 0.061 0.506 6.146 1.00 0.00 C ATOM 575 C GLU A 43 1.002 1.539 6.769 1.00 0.00 C ATOM 576 O GLU A 43 1.123 2.656 6.268 1.00 0.00 O ATOM 577 CB GLU A 43 -1.058 0.126 7.117 1.00 0.00 C ATOM 578 CG GLU A 43 -2.137 1.210 7.162 1.00 0.00 C ATOM 579 CD GLU A 43 -3.125 0.953 8.301 1.00 0.00 C ATOM 580 OE1 GLU A 43 -2.671 0.421 9.338 1.00 0.00 O ATOM 581 OE2 GLU A 43 -4.312 1.293 8.110 1.00 0.00 O ATOM 0 H GLU A 43 0.749 -1.462 6.365 1.00 0.00 H new ATOM 0 HA GLU A 43 -0.404 0.951 5.266 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -1.502 -0.822 6.813 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -0.644 -0.022 8.114 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -1.671 2.187 7.293 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -2.671 1.237 6.212 1.00 0.00 H new ATOM 588 N GLN A 44 1.643 1.130 7.854 1.00 0.00 N ATOM 589 CA GLN A 44 2.569 2.006 8.551 1.00 0.00 C ATOM 590 C GLN A 44 3.770 2.327 7.659 1.00 0.00 C ATOM 591 O GLN A 44 4.506 3.277 7.922 1.00 0.00 O ATOM 592 CB GLN A 44 3.020 1.385 9.875 1.00 0.00 C ATOM 593 CG GLN A 44 4.093 0.320 9.644 1.00 0.00 C ATOM 594 CD GLN A 44 5.421 0.731 10.284 1.00 0.00 C ATOM 595 OE1 GLN A 44 6.170 1.517 9.517 1.00 0.00 O flip ATOM 596 NE2 GLN A 44 5.743 0.358 11.400 1.00 0.00 N flip ATOM 0 H GLN A 44 1.539 0.203 8.268 1.00 0.00 H new ATOM 0 HA GLN A 44 2.053 2.938 8.782 1.00 0.00 H new ATOM 0 HB2 GLN A 44 3.410 2.163 10.531 1.00 0.00 H new ATOM 0 HB3 GLN A 44 2.164 0.940 10.382 1.00 0.00 H new ATOM 0 HG2 GLN A 44 3.763 -0.631 10.062 1.00 0.00 H new ATOM 0 HG3 GLN A 44 4.233 0.166 8.574 1.00 0.00 H new ATOM 0 HE21 GLN A 44 5.119 -0.246 11.936 1.00 0.00 H new ATOM 0 HE22 GLN A 44 6.636 0.650 11.797 1.00 0.00 H new ATOM 605 N ALA A 45 3.931 1.517 6.623 1.00 0.00 N ATOM 606 CA ALA A 45 5.030 1.704 5.691 1.00 0.00 C ATOM 607 C ALA A 45 4.616 2.711 4.616 1.00 0.00 C ATOM 608 O ALA A 45 5.380 3.614 4.280 1.00 0.00 O ATOM 609 CB ALA A 45 5.432 0.351 5.100 1.00 0.00 C ATOM 0 H ALA A 45 3.319 0.730 6.408 1.00 0.00 H new ATOM 0 HA ALA A 45 5.903 2.109 6.202 1.00 0.00 H new ATOM 0 HB1 ALA A 45 6.256 0.490 4.401 1.00 0.00 H new ATOM 0 HB2 ALA A 45 5.745 -0.318 5.902 1.00 0.00 H new ATOM 0 HB3 ALA A 45 4.581 -0.084 4.576 1.00 0.00 H new ATOM 615 N CYS A 46 3.407 2.521 4.107 1.00 0.00 N ATOM 616 CA CYS A 46 2.883 3.402 3.077 1.00 0.00 C ATOM 617 C CYS A 46 2.452 4.712 3.739 1.00 0.00 C ATOM 618 O CYS A 46 2.404 5.754 3.088 1.00 0.00 O ATOM 619 CB CYS A 46 1.735 2.748 2.305 1.00 0.00 C ATOM 620 SG CYS A 46 1.048 3.764 0.946 1.00 0.00 S ATOM 0 H CYS A 46 2.776 1.771 4.389 1.00 0.00 H new ATOM 0 HA CYS A 46 3.660 3.607 2.340 1.00 0.00 H new ATOM 0 HB2 CYS A 46 2.086 1.803 1.891 1.00 0.00 H new ATOM 0 HB3 CYS A 46 0.933 2.512 3.005 1.00 0.00 H new ATOM 625 N GLN A 47 2.149 4.617 5.026 1.00 0.00 N ATOM 626 CA GLN A 47 1.724 5.781 5.783 1.00 0.00 C ATOM 627 C GLN A 47 2.839 6.829 5.816 1.00 0.00 C ATOM 628 O GLN A 47 2.618 7.986 5.463 1.00 0.00 O ATOM 629 CB GLN A 47 1.297 5.389 7.199 1.00 0.00 C ATOM 630 CG GLN A 47 -0.203 5.095 7.258 1.00 0.00 C ATOM 631 CD GLN A 47 -0.798 5.546 8.593 1.00 0.00 C ATOM 632 OE1 GLN A 47 -0.564 6.647 9.066 1.00 0.00 O ATOM 633 NE2 GLN A 47 -1.578 4.638 9.173 1.00 0.00 N ATOM 0 H GLN A 47 2.190 3.751 5.563 1.00 0.00 H new ATOM 0 HA GLN A 47 0.857 6.217 5.286 1.00 0.00 H new ATOM 0 HB2 GLN A 47 1.856 4.511 7.521 1.00 0.00 H new ATOM 0 HB3 GLN A 47 1.541 6.194 7.892 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -0.710 5.605 6.439 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -0.373 4.027 7.122 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -1.732 3.736 8.723 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -2.022 4.844 10.068 1.00 0.00 H new ATOM 642 N MET A 48 4.011 6.385 6.244 1.00 0.00 N ATOM 643 CA MET A 48 5.161 7.270 6.329 1.00 0.00 C ATOM 644 C MET A 48 5.614 7.714 4.936 1.00 0.00 C ATOM 645 O MET A 48 6.114 8.825 4.768 1.00 0.00 O ATOM 646 CB MET A 48 6.311 6.548 7.034 1.00 0.00 C ATOM 647 CG MET A 48 6.706 5.277 6.278 1.00 0.00 C ATOM 648 SD MET A 48 8.226 4.619 6.943 1.00 0.00 S ATOM 649 CE MET A 48 9.405 5.402 5.856 1.00 0.00 C ATOM 0 H MET A 48 4.190 5.424 6.536 1.00 0.00 H new ATOM 0 HA MET A 48 4.874 8.155 6.897 1.00 0.00 H new ATOM 0 HB2 MET A 48 7.171 7.213 7.109 1.00 0.00 H new ATOM 0 HB3 MET A 48 6.016 6.293 8.052 1.00 0.00 H new ATOM 0 HG2 MET A 48 5.912 4.534 6.359 1.00 0.00 H new ATOM 0 HG3 MET A 48 6.829 5.498 5.218 1.00 0.00 H new ATOM 0 HE1 MET A 48 10.414 5.097 6.134 1.00 0.00 H new ATOM 0 HE2 MET A 48 9.206 5.103 4.827 1.00 0.00 H new ATOM 0 HE3 MET A 48 9.316 6.485 5.942 1.00 0.00 H new ATOM 659 N SER A 49 5.422 6.823 3.975 1.00 0.00 N ATOM 660 CA SER A 49 5.805 7.109 2.602 1.00 0.00 C ATOM 661 C SER A 49 4.597 7.628 1.819 1.00 0.00 C ATOM 662 O SER A 49 4.654 7.756 0.597 1.00 0.00 O ATOM 663 CB SER A 49 6.385 5.868 1.922 1.00 0.00 C ATOM 664 OG SER A 49 7.809 5.849 1.971 1.00 0.00 O ATOM 0 H SER A 49 5.006 5.903 4.119 1.00 0.00 H new ATOM 0 HA SER A 49 6.578 7.877 2.616 1.00 0.00 H new ATOM 0 HB2 SER A 49 5.994 4.973 2.406 1.00 0.00 H new ATOM 0 HB3 SER A 49 6.058 5.838 0.883 1.00 0.00 H new ATOM 0 HG SER A 49 8.141 5.040 1.528 1.00 0.00 H new ATOM 670 N ALA A 50 3.533 7.913 2.556 1.00 0.00 N ATOM 671 CA ALA A 50 2.314 8.415 1.946 1.00 0.00 C ATOM 672 C ALA A 50 2.600 9.760 1.276 1.00 0.00 C ATOM 673 O ALA A 50 2.339 10.814 1.855 1.00 0.00 O ATOM 674 CB ALA A 50 1.215 8.513 3.006 1.00 0.00 C ATOM 0 H ALA A 50 3.490 7.806 3.569 1.00 0.00 H new ATOM 0 HA ALA A 50 1.962 7.731 1.174 1.00 0.00 H new ATOM 0 HB1 ALA A 50 0.300 8.890 2.548 1.00 0.00 H new ATOM 0 HB2 ALA A 50 1.029 7.526 3.429 1.00 0.00 H new ATOM 0 HB3 ALA A 50 1.532 9.193 3.797 1.00 0.00 H new ATOM 680 N GLN A 51 3.133 9.681 0.066 1.00 0.00 N ATOM 681 CA GLN A 51 3.458 10.880 -0.688 1.00 0.00 C ATOM 682 C GLN A 51 2.297 11.257 -1.611 1.00 0.00 C ATOM 683 O GLN A 51 2.438 11.234 -2.833 1.00 0.00 O ATOM 684 CB GLN A 51 4.752 10.694 -1.483 1.00 0.00 C ATOM 685 CG GLN A 51 5.518 12.014 -1.600 1.00 0.00 C ATOM 686 CD GLN A 51 6.863 11.807 -2.299 1.00 0.00 C ATOM 687 OE1 GLN A 51 7.231 10.708 -2.681 1.00 0.00 O ATOM 688 NE2 GLN A 51 7.573 12.922 -2.445 1.00 0.00 N ATOM 0 H GLN A 51 3.348 8.806 -0.411 1.00 0.00 H new ATOM 0 HA GLN A 51 3.617 11.697 0.016 1.00 0.00 H new ATOM 0 HB2 GLN A 51 5.379 9.948 -0.995 1.00 0.00 H new ATOM 0 HB3 GLN A 51 4.520 10.314 -2.478 1.00 0.00 H new ATOM 0 HG2 GLN A 51 4.922 12.736 -2.157 1.00 0.00 H new ATOM 0 HG3 GLN A 51 5.681 12.433 -0.607 1.00 0.00 H new ATOM 0 HE21 GLN A 51 7.205 13.809 -2.102 1.00 0.00 H new ATOM 0 HE22 GLN A 51 8.485 12.890 -2.900 1.00 0.00 H new ATOM 697 N CYS A 52 1.176 11.595 -0.992 1.00 0.00 N ATOM 698 CA CYS A 52 -0.008 11.977 -1.742 1.00 0.00 C ATOM 699 C CYS A 52 0.090 13.468 -2.069 1.00 0.00 C ATOM 700 O CYS A 52 1.169 13.970 -2.378 1.00 0.00 O ATOM 701 CB CYS A 52 -1.293 11.643 -0.981 1.00 0.00 C ATOM 702 SG CYS A 52 -1.214 10.115 0.024 1.00 0.00 S ATOM 0 H CYS A 52 1.062 11.612 0.022 1.00 0.00 H new ATOM 0 HA CYS A 52 -0.054 11.405 -2.669 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -1.539 12.479 -0.327 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -2.109 11.548 -1.698 1.00 0.00 H new TER 707 CYS A 52