USER MOD reduce.3.24.130724 H: found=0, std=0, add=319, rem=0, adj=17 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 35 SER OG : rot -22:sc= 1.3 USER MOD Set 1.2: A 36 SER OG : rot 83:sc= 0.565 USER MOD Set 2.1: A 31 TYR OH : rot 79:sc= 0.0234 USER MOD Set 2.2: A 47 GLN : amide:sc= -1.22 X(o=-1.2,f=-0.91) USER MOD Single : A 1 ASN : amide:sc= 0.0966 K(o=0.097,f=-2.3!) USER MOD Single : A 1 ASN N :NH3+ -167:sc= 1.81 (180deg=1.65) USER MOD Single : A 7 THR OG1 : rot -50:sc= 1.21 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 150:sc=-0.000652 USER MOD Single : A 16 SER OG : rot 130:sc= -0.0219 USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=-0.0061) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.00545 USER MOD Single : A 21 THR OG1 : rot 77:sc= 1.21 USER MOD Single : A 22 THR OG1 : rot 82:sc= 0.227 USER MOD Single : A 24 THR OG1 : rot -57:sc= 1.3 USER MOD Single : A 25 THR OG1 : rot -90:sc= 1.28 USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 THR OG1 : rot 40:sc= 0.699 USER MOD Single : A 30 CYS SG : rot -5:sc= 0.408 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0.0161 USER MOD Single : A 44 GLN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 48 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 49 SER OG : rot -130:sc= 0 USER MOD Single : A 51 GLN : amide:sc=-0.00545 X(o=-0.0054,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -9.239 7.364 -4.302 1.00 0.00 N ATOM 2 CA ASN A 1 -8.205 7.133 -5.331 1.00 0.00 C ATOM 3 C ASN A 1 -6.842 7.126 -4.648 1.00 0.00 C ATOM 4 O ASN A 1 -6.694 7.765 -3.609 1.00 0.00 O ATOM 5 CB ASN A 1 -8.272 8.195 -6.434 1.00 0.00 C ATOM 6 CG ASN A 1 -8.114 9.585 -5.836 1.00 0.00 C ATOM 7 OD1 ASN A 1 -8.987 10.003 -5.085 1.00 0.00 O ATOM 8 ND2 ASN A 1 -7.021 10.280 -6.101 1.00 0.00 N ATOM 0 H1 ASN A 1 -10.177 7.156 -4.700 1.00 0.00 H new ATOM 0 H2 ASN A 1 -9.063 6.742 -3.487 1.00 0.00 H new ATOM 0 H3 ASN A 1 -9.206 8.357 -3.994 1.00 0.00 H new ATOM 0 HA ASN A 1 -8.376 6.171 -5.815 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -7.487 8.016 -7.169 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -9.224 8.124 -6.960 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -6.884 11.196 -5.675 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -6.315 9.900 -6.732 1.00 0.00 H new ATOM 15 N PRO A 2 -5.839 6.395 -5.162 1.00 0.00 N ATOM 16 CA PRO A 2 -4.692 5.992 -4.352 1.00 0.00 C ATOM 17 C PRO A 2 -3.736 7.114 -3.950 1.00 0.00 C ATOM 18 O PRO A 2 -2.964 6.919 -3.019 1.00 0.00 O ATOM 19 CB PRO A 2 -3.997 4.882 -5.143 1.00 0.00 C ATOM 20 CG PRO A 2 -4.377 5.188 -6.581 1.00 0.00 C ATOM 21 CD PRO A 2 -5.808 5.706 -6.444 1.00 0.00 C ATOM 0 HA PRO A 2 -5.047 5.650 -3.380 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -2.917 4.902 -4.999 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -4.341 3.894 -4.837 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -3.717 5.933 -7.025 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -4.326 4.300 -7.212 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -6.063 6.381 -7.261 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -6.528 4.888 -6.470 1.00 0.00 H new ATOM 29 N GLU A 3 -3.783 8.281 -4.586 1.00 0.00 N ATOM 30 CA GLU A 3 -2.947 9.392 -4.150 1.00 0.00 C ATOM 31 C GLU A 3 -3.583 10.092 -2.940 1.00 0.00 C ATOM 32 O GLU A 3 -2.871 10.671 -2.122 1.00 0.00 O ATOM 33 CB GLU A 3 -2.704 10.301 -5.354 1.00 0.00 C ATOM 34 CG GLU A 3 -1.688 11.418 -5.090 1.00 0.00 C ATOM 35 CD GLU A 3 -1.247 12.107 -6.389 1.00 0.00 C ATOM 36 OE1 GLU A 3 -2.081 12.264 -7.318 1.00 0.00 O ATOM 37 OE2 GLU A 3 -0.069 12.504 -6.512 1.00 0.00 O ATOM 0 H GLU A 3 -4.379 8.479 -5.390 1.00 0.00 H new ATOM 0 HA GLU A 3 -1.973 9.053 -3.798 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -2.355 9.695 -6.190 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -3.651 10.748 -5.657 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -2.126 12.156 -4.418 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -0.816 11.004 -4.584 1.00 0.00 H new ATOM 44 N ASP A 4 -4.906 9.980 -2.788 1.00 0.00 N ATOM 45 CA ASP A 4 -5.696 10.571 -1.705 1.00 0.00 C ATOM 46 C ASP A 4 -5.572 9.759 -0.422 1.00 0.00 C ATOM 47 O ASP A 4 -5.668 10.301 0.676 1.00 0.00 O ATOM 48 CB ASP A 4 -7.183 10.575 -2.110 1.00 0.00 C ATOM 49 CG ASP A 4 -7.938 11.871 -1.792 1.00 0.00 C ATOM 50 OD1 ASP A 4 -7.403 12.791 -1.141 1.00 0.00 O ATOM 51 OD2 ASP A 4 -9.102 11.991 -2.245 1.00 0.00 O ATOM 0 H ASP A 4 -5.480 9.452 -3.445 1.00 0.00 H new ATOM 0 HA ASP A 4 -5.324 11.581 -1.532 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -7.253 10.385 -3.181 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -7.683 9.748 -1.606 1.00 0.00 H new ATOM 56 N TRP A 5 -5.389 8.442 -0.559 1.00 0.00 N ATOM 57 CA TRP A 5 -5.334 7.510 0.564 1.00 0.00 C ATOM 58 C TRP A 5 -3.930 7.401 1.171 1.00 0.00 C ATOM 59 O TRP A 5 -3.683 6.539 2.016 1.00 0.00 O ATOM 60 CB TRP A 5 -5.830 6.142 0.119 1.00 0.00 C ATOM 61 CG TRP A 5 -7.240 6.131 -0.362 1.00 0.00 C ATOM 62 CD1 TRP A 5 -8.273 6.815 0.178 1.00 0.00 C ATOM 63 CD2 TRP A 5 -7.785 5.407 -1.490 1.00 0.00 C ATOM 64 NE1 TRP A 5 -9.413 6.578 -0.557 1.00 0.00 N ATOM 65 CE2 TRP A 5 -9.175 5.685 -1.579 1.00 0.00 C ATOM 66 CE3 TRP A 5 -7.230 4.530 -2.437 1.00 0.00 C ATOM 67 CZ2 TRP A 5 -9.971 5.122 -2.581 1.00 0.00 C ATOM 68 CZ3 TRP A 5 -8.012 3.960 -3.457 1.00 0.00 C ATOM 69 CH2 TRP A 5 -9.384 4.259 -3.526 1.00 0.00 C ATOM 0 H TRP A 5 -5.274 7.991 -1.466 1.00 0.00 H new ATOM 0 HA TRP A 5 -5.984 7.901 1.347 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -5.183 5.775 -0.678 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -5.737 5.445 0.952 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -8.214 7.449 1.050 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -10.318 7.009 -0.369 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -6.179 4.288 -2.380 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -11.026 5.347 -2.630 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -7.562 3.298 -4.182 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -9.990 3.825 -4.307 1.00 0.00 H new ATOM 80 N PHE A 6 -2.990 8.203 0.666 1.00 0.00 N ATOM 81 CA PHE A 6 -1.591 8.171 1.041 1.00 0.00 C ATOM 82 C PHE A 6 -1.444 8.563 2.511 1.00 0.00 C ATOM 83 O PHE A 6 -2.018 9.571 2.937 1.00 0.00 O ATOM 84 CB PHE A 6 -0.838 9.158 0.145 1.00 0.00 C ATOM 85 CG PHE A 6 0.655 9.199 0.395 1.00 0.00 C ATOM 86 CD1 PHE A 6 1.422 8.042 0.181 1.00 0.00 C ATOM 87 CD2 PHE A 6 1.281 10.371 0.860 1.00 0.00 C ATOM 88 CE1 PHE A 6 2.804 8.048 0.417 1.00 0.00 C ATOM 89 CE2 PHE A 6 2.668 10.379 1.098 1.00 0.00 C ATOM 90 CZ PHE A 6 3.428 9.217 0.877 1.00 0.00 C ATOM 0 H PHE A 6 -3.197 8.912 -0.037 1.00 0.00 H new ATOM 0 HA PHE A 6 -1.181 7.169 0.913 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -1.015 8.894 -0.898 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -1.249 10.156 0.295 1.00 0.00 H new ATOM 0 HD1 PHE A 6 0.943 7.139 -0.169 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.697 11.263 1.034 1.00 0.00 H new ATOM 0 HE1 PHE A 6 3.387 7.155 0.245 1.00 0.00 H new ATOM 0 HE2 PHE A 6 3.149 11.279 1.451 1.00 0.00 H new ATOM 0 HZ PHE A 6 4.492 9.224 1.061 1.00 0.00 H new ATOM 100 N THR A 7 -0.625 7.831 3.267 1.00 0.00 N ATOM 101 CA THR A 7 -0.270 8.195 4.633 1.00 0.00 C ATOM 102 C THR A 7 1.253 8.033 4.777 1.00 0.00 C ATOM 103 O THR A 7 1.761 6.934 4.533 1.00 0.00 O ATOM 104 CB THR A 7 -1.118 7.424 5.674 1.00 0.00 C ATOM 105 OG1 THR A 7 -0.673 6.119 5.959 1.00 0.00 O ATOM 106 CG2 THR A 7 -2.588 7.262 5.299 1.00 0.00 C ATOM 0 H THR A 7 -0.189 6.967 2.945 1.00 0.00 H new ATOM 0 HA THR A 7 -0.513 9.237 4.842 1.00 0.00 H new ATOM 0 HB THR A 7 -0.997 8.073 6.542 1.00 0.00 H new ATOM 0 HG1 THR A 7 -0.535 5.630 5.121 1.00 0.00 H new ATOM 0 HG21 THR A 7 -3.105 6.711 6.084 1.00 0.00 H new ATOM 0 HG22 THR A 7 -3.045 8.245 5.185 1.00 0.00 H new ATOM 0 HG23 THR A 7 -2.666 6.714 4.360 1.00 0.00 H new ATOM 114 N PRO A 8 2.023 9.103 5.049 1.00 0.00 N ATOM 115 CA PRO A 8 3.469 9.002 5.214 1.00 0.00 C ATOM 116 C PRO A 8 3.862 8.542 6.623 1.00 0.00 C ATOM 117 O PRO A 8 4.947 7.995 6.806 1.00 0.00 O ATOM 118 CB PRO A 8 3.997 10.411 4.936 1.00 0.00 C ATOM 119 CG PRO A 8 2.856 11.308 5.407 1.00 0.00 C ATOM 120 CD PRO A 8 1.607 10.497 5.072 1.00 0.00 C ATOM 0 HA PRO A 8 3.890 8.256 4.540 1.00 0.00 H new ATOM 0 HB2 PRO A 8 4.919 10.611 5.482 1.00 0.00 H new ATOM 0 HB3 PRO A 8 4.215 10.558 3.878 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.924 11.518 6.474 1.00 0.00 H new ATOM 0 HG3 PRO A 8 2.861 12.269 4.892 1.00 0.00 H new ATOM 0 HD2 PRO A 8 0.827 10.658 5.816 1.00 0.00 H new ATOM 0 HD3 PRO A 8 1.195 10.796 4.108 1.00 0.00 H new ATOM 128 N ASP A 9 2.992 8.735 7.622 1.00 0.00 N ATOM 129 CA ASP A 9 3.313 8.579 9.047 1.00 0.00 C ATOM 130 C ASP A 9 3.760 7.167 9.397 1.00 0.00 C ATOM 131 O ASP A 9 4.463 6.952 10.386 1.00 0.00 O ATOM 132 CB ASP A 9 2.084 8.933 9.912 1.00 0.00 C ATOM 133 CG ASP A 9 2.220 10.169 10.803 1.00 0.00 C ATOM 134 OD1 ASP A 9 3.262 10.866 10.779 1.00 0.00 O ATOM 135 OD2 ASP A 9 1.251 10.462 11.543 1.00 0.00 O ATOM 0 H ASP A 9 2.023 9.010 7.459 1.00 0.00 H new ATOM 0 HA ASP A 9 4.140 9.259 9.253 1.00 0.00 H new ATOM 0 HB2 ASP A 9 1.230 9.079 9.251 1.00 0.00 H new ATOM 0 HB3 ASP A 9 1.853 8.077 10.546 1.00 0.00 H new ATOM 140 N THR A 10 3.347 6.192 8.595 1.00 0.00 N ATOM 141 CA THR A 10 3.567 4.774 8.798 1.00 0.00 C ATOM 142 C THR A 10 4.393 4.169 7.649 1.00 0.00 C ATOM 143 O THR A 10 4.754 2.991 7.706 1.00 0.00 O ATOM 144 CB THR A 10 2.165 4.155 8.957 1.00 0.00 C ATOM 145 OG1 THR A 10 2.179 2.896 9.596 1.00 0.00 O ATOM 146 CG2 THR A 10 1.441 4.019 7.615 1.00 0.00 C ATOM 0 H THR A 10 2.822 6.385 7.742 1.00 0.00 H new ATOM 0 HA THR A 10 4.163 4.566 9.687 1.00 0.00 H new ATOM 0 HB THR A 10 1.625 4.855 9.594 1.00 0.00 H new ATOM 0 HG1 THR A 10 1.263 2.556 9.669 1.00 0.00 H new ATOM 0 HG21 THR A 10 0.457 3.578 7.775 1.00 0.00 H new ATOM 0 HG22 THR A 10 1.328 5.004 7.161 1.00 0.00 H new ATOM 0 HG23 THR A 10 2.022 3.378 6.952 1.00 0.00 H new ATOM 154 N CYS A 11 4.673 4.942 6.594 1.00 0.00 N ATOM 155 CA CYS A 11 5.099 4.452 5.292 1.00 0.00 C ATOM 156 C CYS A 11 6.363 5.208 4.912 1.00 0.00 C ATOM 157 O CYS A 11 6.306 6.414 4.688 1.00 0.00 O ATOM 158 CB CYS A 11 3.986 4.700 4.264 1.00 0.00 C ATOM 159 SG CYS A 11 4.107 3.784 2.699 1.00 0.00 S ATOM 0 H CYS A 11 4.605 5.959 6.631 1.00 0.00 H new ATOM 0 HA CYS A 11 5.300 3.381 5.318 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.031 4.455 4.729 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.965 5.765 4.035 1.00 0.00 H new ATOM 164 N ALA A 12 7.508 4.530 4.818 1.00 0.00 N ATOM 165 CA ALA A 12 8.756 5.189 4.452 1.00 0.00 C ATOM 166 C ALA A 12 8.679 5.735 3.022 1.00 0.00 C ATOM 167 O ALA A 12 9.366 6.699 2.690 1.00 0.00 O ATOM 168 CB ALA A 12 9.932 4.217 4.594 1.00 0.00 C ATOM 0 H ALA A 12 7.594 3.528 4.990 1.00 0.00 H new ATOM 0 HA ALA A 12 8.915 6.028 5.129 1.00 0.00 H new ATOM 0 HB1 ALA A 12 10.857 4.722 4.317 1.00 0.00 H new ATOM 0 HB2 ALA A 12 10.000 3.876 5.627 1.00 0.00 H new ATOM 0 HB3 ALA A 12 9.777 3.360 3.939 1.00 0.00 H new ATOM 174 N TYR A 13 7.852 5.125 2.169 1.00 0.00 N ATOM 175 CA TYR A 13 7.701 5.541 0.789 1.00 0.00 C ATOM 176 C TYR A 13 7.094 6.932 0.744 1.00 0.00 C ATOM 177 O TYR A 13 5.931 7.117 1.100 1.00 0.00 O ATOM 178 CB TYR A 13 6.888 4.509 -0.005 1.00 0.00 C ATOM 179 CG TYR A 13 7.485 3.107 0.033 1.00 0.00 C ATOM 180 CD1 TYR A 13 8.878 2.950 -0.083 1.00 0.00 C ATOM 181 CD2 TYR A 13 6.684 1.965 0.235 1.00 0.00 C ATOM 182 CE1 TYR A 13 9.473 1.691 0.024 1.00 0.00 C ATOM 183 CE2 TYR A 13 7.269 0.683 0.279 1.00 0.00 C ATOM 184 CZ TYR A 13 8.674 0.541 0.163 1.00 0.00 C ATOM 185 OH TYR A 13 9.296 -0.664 0.273 1.00 0.00 O ATOM 0 H TYR A 13 7.270 4.327 2.425 1.00 0.00 H new ATOM 0 HA TYR A 13 8.678 5.592 0.309 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.873 4.474 0.391 1.00 0.00 H new ATOM 0 HB3 TYR A 13 6.814 4.836 -1.042 1.00 0.00 H new ATOM 0 HD1 TYR A 13 9.498 3.817 -0.258 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.616 2.073 0.357 1.00 0.00 H new ATOM 0 HE1 TYR A 13 10.549 1.600 0.000 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.646 -0.191 0.401 1.00 0.00 H new ATOM 0 HH TYR A 13 8.746 -1.268 0.815 1.00 0.00 H new ATOM 195 N GLY A 14 7.889 7.913 0.326 1.00 0.00 N ATOM 196 CA GLY A 14 7.476 9.297 0.178 1.00 0.00 C ATOM 197 C GLY A 14 6.824 9.523 -1.180 1.00 0.00 C ATOM 198 O GLY A 14 7.087 10.544 -1.809 1.00 0.00 O ATOM 0 H GLY A 14 8.865 7.758 0.075 1.00 0.00 H new ATOM 0 HA2 GLY A 14 6.776 9.559 0.971 1.00 0.00 H new ATOM 0 HA3 GLY A 14 8.340 9.953 0.286 1.00 0.00 H new ATOM 202 N ASP A 15 6.118 8.530 -1.720 1.00 0.00 N ATOM 203 CA ASP A 15 5.360 8.671 -2.952 1.00 0.00 C ATOM 204 C ASP A 15 4.223 7.668 -2.906 1.00 0.00 C ATOM 205 O ASP A 15 4.446 6.488 -2.631 1.00 0.00 O ATOM 206 CB ASP A 15 6.210 8.428 -4.212 1.00 0.00 C ATOM 207 CG ASP A 15 6.406 9.690 -5.048 1.00 0.00 C ATOM 208 OD1 ASP A 15 5.411 10.422 -5.276 1.00 0.00 O ATOM 209 OD2 ASP A 15 7.563 9.923 -5.486 1.00 0.00 O ATOM 0 H ASP A 15 6.059 7.599 -1.307 1.00 0.00 H new ATOM 0 HA ASP A 15 4.997 9.697 -3.019 1.00 0.00 H new ATOM 0 HB2 ASP A 15 7.184 8.038 -3.917 1.00 0.00 H new ATOM 0 HB3 ASP A 15 5.733 7.663 -4.824 1.00 0.00 H new ATOM 214 N SER A 16 3.017 8.135 -3.194 1.00 0.00 N ATOM 215 CA SER A 16 1.793 7.355 -3.174 1.00 0.00 C ATOM 216 C SER A 16 1.808 6.236 -4.219 1.00 0.00 C ATOM 217 O SER A 16 1.332 5.131 -3.955 1.00 0.00 O ATOM 218 CB SER A 16 0.622 8.318 -3.391 1.00 0.00 C ATOM 219 OG SER A 16 0.798 9.066 -4.587 1.00 0.00 O ATOM 0 H SER A 16 2.861 9.108 -3.458 1.00 0.00 H new ATOM 0 HA SER A 16 1.691 6.855 -2.211 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.311 7.757 -3.442 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.541 8.996 -2.541 1.00 0.00 H new ATOM 0 HG SER A 16 -0.019 9.017 -5.127 1.00 0.00 H new ATOM 225 N ASN A 17 2.381 6.499 -5.398 1.00 0.00 N ATOM 226 CA ASN A 17 2.498 5.514 -6.463 1.00 0.00 C ATOM 227 C ASN A 17 3.546 4.506 -6.052 1.00 0.00 C ATOM 228 O ASN A 17 3.250 3.319 -6.122 1.00 0.00 O ATOM 229 CB ASN A 17 2.797 6.166 -7.818 1.00 0.00 C ATOM 230 CG ASN A 17 1.679 7.122 -8.225 1.00 0.00 C ATOM 231 OD1 ASN A 17 0.524 6.728 -8.379 1.00 0.00 O ATOM 232 ND2 ASN A 17 2.001 8.394 -8.355 1.00 0.00 N ATOM 0 H ASN A 17 2.777 7.408 -5.636 1.00 0.00 H new ATOM 0 HA ASN A 17 1.546 5.002 -6.604 1.00 0.00 H new ATOM 0 HB2 ASN A 17 3.741 6.708 -7.764 1.00 0.00 H new ATOM 0 HB3 ASN A 17 2.915 5.394 -8.579 1.00 0.00 H new ATOM 0 HD21 ASN A 17 1.284 9.080 -8.589 1.00 0.00 H new ATOM 0 HD22 ASN A 17 2.967 8.692 -8.221 1.00 0.00 H new ATOM 239 N THR A 18 4.715 4.922 -5.565 1.00 0.00 N ATOM 240 CA THR A 18 5.743 4.000 -5.097 1.00 0.00 C ATOM 241 C THR A 18 5.189 3.088 -3.988 1.00 0.00 C ATOM 242 O THR A 18 5.416 1.873 -4.014 1.00 0.00 O ATOM 243 CB THR A 18 6.980 4.803 -4.658 1.00 0.00 C ATOM 244 OG1 THR A 18 7.297 5.739 -5.673 1.00 0.00 O ATOM 245 CG2 THR A 18 8.204 3.917 -4.417 1.00 0.00 C ATOM 0 H THR A 18 4.973 5.906 -5.485 1.00 0.00 H new ATOM 0 HA THR A 18 6.051 3.337 -5.905 1.00 0.00 H new ATOM 0 HB THR A 18 6.735 5.294 -3.716 1.00 0.00 H new ATOM 0 HG1 THR A 18 8.083 6.259 -5.405 1.00 0.00 H new ATOM 0 HG21 THR A 18 9.047 4.536 -4.110 1.00 0.00 H new ATOM 0 HG22 THR A 18 7.981 3.193 -3.633 1.00 0.00 H new ATOM 0 HG23 THR A 18 8.458 3.389 -5.336 1.00 0.00 H new ATOM 253 N ALA A 19 4.408 3.655 -3.059 1.00 0.00 N ATOM 254 CA ALA A 19 3.692 2.924 -2.028 1.00 0.00 C ATOM 255 C ALA A 19 2.752 1.893 -2.658 1.00 0.00 C ATOM 256 O ALA A 19 3.013 0.702 -2.507 1.00 0.00 O ATOM 257 CB ALA A 19 2.966 3.889 -1.084 1.00 0.00 C ATOM 0 H ALA A 19 4.259 4.663 -3.010 1.00 0.00 H new ATOM 0 HA ALA A 19 4.408 2.371 -1.420 1.00 0.00 H new ATOM 0 HB1 ALA A 19 2.436 3.321 -0.320 1.00 0.00 H new ATOM 0 HB2 ALA A 19 3.692 4.548 -0.608 1.00 0.00 H new ATOM 0 HB3 ALA A 19 2.252 4.486 -1.652 1.00 0.00 H new ATOM 263 N TRP A 20 1.711 2.319 -3.388 1.00 0.00 N ATOM 264 CA TRP A 20 0.736 1.429 -4.024 1.00 0.00 C ATOM 265 C TRP A 20 1.433 0.339 -4.831 1.00 0.00 C ATOM 266 O TRP A 20 1.109 -0.839 -4.697 1.00 0.00 O ATOM 267 CB TRP A 20 -0.225 2.227 -4.921 1.00 0.00 C ATOM 268 CG TRP A 20 -1.247 1.402 -5.658 1.00 0.00 C ATOM 269 CD1 TRP A 20 -1.042 0.733 -6.817 1.00 0.00 C ATOM 270 CD2 TRP A 20 -2.630 1.120 -5.290 1.00 0.00 C ATOM 271 NE1 TRP A 20 -2.188 0.050 -7.177 1.00 0.00 N ATOM 272 CE2 TRP A 20 -3.210 0.283 -6.285 1.00 0.00 C ATOM 273 CE3 TRP A 20 -3.459 1.492 -4.217 1.00 0.00 C ATOM 274 CZ2 TRP A 20 -4.550 -0.124 -6.231 1.00 0.00 C ATOM 275 CZ3 TRP A 20 -4.802 1.075 -4.138 1.00 0.00 C ATOM 276 CH2 TRP A 20 -5.348 0.259 -5.144 1.00 0.00 C ATOM 0 H TRP A 20 1.522 3.308 -3.554 1.00 0.00 H new ATOM 0 HA TRP A 20 0.157 0.950 -3.234 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -0.748 2.959 -4.305 1.00 0.00 H new ATOM 0 HB3 TRP A 20 0.363 2.785 -5.650 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -0.119 0.733 -7.378 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -2.266 -0.550 -7.998 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -3.055 2.114 -3.432 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -4.966 -0.730 -7.023 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -5.414 1.383 -3.303 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -6.375 -0.070 -5.080 1.00 0.00 H new ATOM 287 N THR A 21 2.391 0.715 -5.674 1.00 0.00 N ATOM 288 CA THR A 21 3.133 -0.182 -6.529 1.00 0.00 C ATOM 289 C THR A 21 3.825 -1.235 -5.658 1.00 0.00 C ATOM 290 O THR A 21 3.625 -2.421 -5.907 1.00 0.00 O ATOM 291 CB THR A 21 4.086 0.617 -7.441 1.00 0.00 C ATOM 292 OG1 THR A 21 3.432 1.690 -8.098 1.00 0.00 O ATOM 293 CG2 THR A 21 4.597 -0.241 -8.583 1.00 0.00 C ATOM 0 H THR A 21 2.675 1.689 -5.778 1.00 0.00 H new ATOM 0 HA THR A 21 2.471 -0.720 -7.207 1.00 0.00 H new ATOM 0 HB THR A 21 4.876 0.965 -6.776 1.00 0.00 H new ATOM 0 HG1 THR A 21 3.309 2.432 -7.470 1.00 0.00 H new ATOM 0 HG21 THR A 21 5.267 0.348 -9.210 1.00 0.00 H new ATOM 0 HG22 THR A 21 5.137 -1.098 -8.181 1.00 0.00 H new ATOM 0 HG23 THR A 21 3.755 -0.591 -9.180 1.00 0.00 H new ATOM 301 N THR A 22 4.563 -0.862 -4.605 1.00 0.00 N ATOM 302 CA THR A 22 5.153 -1.843 -3.696 1.00 0.00 C ATOM 303 C THR A 22 4.068 -2.706 -3.043 1.00 0.00 C ATOM 304 O THR A 22 4.175 -3.929 -3.086 1.00 0.00 O ATOM 305 CB THR A 22 6.068 -1.161 -2.671 1.00 0.00 C ATOM 306 OG1 THR A 22 7.148 -0.544 -3.342 1.00 0.00 O ATOM 307 CG2 THR A 22 6.660 -2.192 -1.702 1.00 0.00 C ATOM 0 H THR A 22 4.763 0.109 -4.365 1.00 0.00 H new ATOM 0 HA THR A 22 5.783 -2.519 -4.274 1.00 0.00 H new ATOM 0 HB THR A 22 5.474 -0.431 -2.122 1.00 0.00 H new ATOM 0 HG1 THR A 22 6.861 0.324 -3.695 1.00 0.00 H new ATOM 0 HG21 THR A 22 7.306 -1.687 -0.984 1.00 0.00 H new ATOM 0 HG22 THR A 22 5.853 -2.698 -1.172 1.00 0.00 H new ATOM 0 HG23 THR A 22 7.242 -2.924 -2.261 1.00 0.00 H new ATOM 315 N CYS A 23 2.994 -2.111 -2.515 1.00 0.00 N ATOM 316 CA CYS A 23 1.893 -2.855 -1.917 1.00 0.00 C ATOM 317 C CYS A 23 1.174 -3.781 -2.915 1.00 0.00 C ATOM 318 O CYS A 23 0.364 -4.600 -2.487 1.00 0.00 O ATOM 319 CB CYS A 23 0.857 -1.910 -1.290 1.00 0.00 C ATOM 320 SG CYS A 23 1.258 -0.528 -0.162 1.00 0.00 S ATOM 0 H CYS A 23 2.868 -1.099 -2.493 1.00 0.00 H new ATOM 0 HA CYS A 23 2.350 -3.476 -1.147 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.309 -1.469 -2.123 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.157 -2.547 -0.749 1.00 0.00 H new ATOM 325 N THR A 24 1.457 -3.704 -4.219 1.00 0.00 N ATOM 326 CA THR A 24 0.814 -4.512 -5.249 1.00 0.00 C ATOM 327 C THR A 24 1.819 -5.327 -6.079 1.00 0.00 C ATOM 328 O THR A 24 1.435 -5.913 -7.091 1.00 0.00 O ATOM 329 CB THR A 24 -0.135 -3.631 -6.088 1.00 0.00 C ATOM 330 OG1 THR A 24 0.551 -2.540 -6.672 1.00 0.00 O ATOM 331 CG2 THR A 24 -1.292 -3.060 -5.255 1.00 0.00 C ATOM 0 H THR A 24 2.156 -3.062 -4.592 1.00 0.00 H new ATOM 0 HA THR A 24 0.201 -5.273 -4.766 1.00 0.00 H new ATOM 0 HB THR A 24 -0.533 -4.288 -6.861 1.00 0.00 H new ATOM 0 HG1 THR A 24 0.982 -2.011 -5.969 1.00 0.00 H new ATOM 0 HG21 THR A 24 -1.931 -2.448 -5.891 1.00 0.00 H new ATOM 0 HG22 THR A 24 -1.876 -3.879 -4.835 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.891 -2.448 -4.447 1.00 0.00 H new ATOM 339 N THR A 25 3.089 -5.410 -5.669 1.00 0.00 N ATOM 340 CA THR A 25 4.112 -6.190 -6.364 1.00 0.00 C ATOM 341 C THR A 25 4.881 -7.042 -5.336 1.00 0.00 C ATOM 342 O THR A 25 4.875 -6.722 -4.145 1.00 0.00 O ATOM 343 CB THR A 25 5.013 -5.248 -7.193 1.00 0.00 C ATOM 344 OG1 THR A 25 5.505 -4.183 -6.406 1.00 0.00 O ATOM 345 CG2 THR A 25 4.272 -4.585 -8.363 1.00 0.00 C ATOM 0 H THR A 25 3.436 -4.932 -4.837 1.00 0.00 H new ATOM 0 HA THR A 25 3.663 -6.883 -7.075 1.00 0.00 H new ATOM 0 HB THR A 25 5.813 -5.890 -7.563 1.00 0.00 H new ATOM 0 HG1 THR A 25 4.880 -3.430 -6.447 1.00 0.00 H new ATOM 0 HG21 THR A 25 4.958 -3.936 -8.907 1.00 0.00 H new ATOM 0 HG22 THR A 25 3.891 -5.354 -9.035 1.00 0.00 H new ATOM 0 HG23 THR A 25 3.440 -3.994 -7.979 1.00 0.00 H new ATOM 353 N PRO A 26 5.520 -8.155 -5.735 1.00 0.00 N ATOM 354 CA PRO A 26 6.154 -9.059 -4.786 1.00 0.00 C ATOM 355 C PRO A 26 7.422 -8.463 -4.169 1.00 0.00 C ATOM 356 O PRO A 26 8.495 -8.459 -4.777 1.00 0.00 O ATOM 357 CB PRO A 26 6.436 -10.349 -5.544 1.00 0.00 C ATOM 358 CG PRO A 26 6.491 -9.914 -7.008 1.00 0.00 C ATOM 359 CD PRO A 26 5.525 -8.731 -7.071 1.00 0.00 C ATOM 0 HA PRO A 26 5.496 -9.244 -3.937 1.00 0.00 H new ATOM 0 HB2 PRO A 26 7.376 -10.801 -5.227 1.00 0.00 H new ATOM 0 HB3 PRO A 26 5.654 -11.089 -5.377 1.00 0.00 H new ATOM 0 HG2 PRO A 26 7.500 -9.623 -7.302 1.00 0.00 H new ATOM 0 HG3 PRO A 26 6.183 -10.718 -7.677 1.00 0.00 H new ATOM 0 HD2 PRO A 26 5.849 -8.000 -7.811 1.00 0.00 H new ATOM 0 HD3 PRO A 26 4.526 -9.056 -7.361 1.00 0.00 H new ATOM 367 N GLY A 27 7.308 -8.049 -2.915 1.00 0.00 N ATOM 368 CA GLY A 27 8.396 -7.672 -2.030 1.00 0.00 C ATOM 369 C GLY A 27 7.961 -7.883 -0.584 1.00 0.00 C ATOM 370 O GLY A 27 6.882 -8.418 -0.300 1.00 0.00 O ATOM 0 H GLY A 27 6.398 -7.963 -2.463 1.00 0.00 H new ATOM 0 HA2 GLY A 27 9.281 -8.270 -2.247 1.00 0.00 H new ATOM 0 HA3 GLY A 27 8.668 -6.629 -2.192 1.00 0.00 H new ATOM 374 N GLN A 28 8.813 -7.413 0.320 1.00 0.00 N ATOM 375 CA GLN A 28 8.687 -7.293 1.770 1.00 0.00 C ATOM 376 C GLN A 28 7.259 -7.041 2.278 1.00 0.00 C ATOM 377 O GLN A 28 6.832 -7.648 3.264 1.00 0.00 O ATOM 378 CB GLN A 28 9.643 -6.163 2.207 1.00 0.00 C ATOM 379 CG GLN A 28 9.349 -4.791 1.559 1.00 0.00 C ATOM 380 CD GLN A 28 10.599 -4.069 1.079 1.00 0.00 C ATOM 381 OE1 GLN A 28 11.000 -3.075 1.672 1.00 0.00 O ATOM 382 NE2 GLN A 28 11.190 -4.518 -0.016 1.00 0.00 N ATOM 0 H GLN A 28 9.722 -7.063 0.016 1.00 0.00 H new ATOM 0 HA GLN A 28 8.950 -8.252 2.217 1.00 0.00 H new ATOM 0 HB2 GLN A 28 9.590 -6.058 3.291 1.00 0.00 H new ATOM 0 HB3 GLN A 28 10.665 -6.454 1.964 1.00 0.00 H new ATOM 0 HG2 GLN A 28 8.674 -4.933 0.715 1.00 0.00 H new ATOM 0 HG3 GLN A 28 8.829 -4.161 2.280 1.00 0.00 H new ATOM 0 HE21 GLN A 28 10.830 -5.349 -0.486 1.00 0.00 H new ATOM 0 HE22 GLN A 28 12.005 -4.033 -0.391 1.00 0.00 H new ATOM 391 N THR A 29 6.527 -6.140 1.628 1.00 0.00 N ATOM 392 CA THR A 29 5.270 -5.588 2.088 1.00 0.00 C ATOM 393 C THR A 29 4.450 -5.354 0.806 1.00 0.00 C ATOM 394 O THR A 29 4.480 -4.251 0.263 1.00 0.00 O ATOM 395 CB THR A 29 5.569 -4.321 2.931 1.00 0.00 C ATOM 396 OG1 THR A 29 6.234 -3.330 2.159 1.00 0.00 O ATOM 397 CG2 THR A 29 6.418 -4.580 4.179 1.00 0.00 C ATOM 0 H THR A 29 6.813 -5.762 0.725 1.00 0.00 H new ATOM 0 HA THR A 29 4.692 -6.231 2.752 1.00 0.00 H new ATOM 0 HB THR A 29 4.586 -3.979 3.253 1.00 0.00 H new ATOM 0 HG1 THR A 29 5.848 -3.303 1.259 1.00 0.00 H new ATOM 0 HG21 THR A 29 6.580 -3.642 4.710 1.00 0.00 H new ATOM 0 HG22 THR A 29 5.900 -5.282 4.832 1.00 0.00 H new ATOM 0 HG23 THR A 29 7.379 -5.000 3.884 1.00 0.00 H new ATOM 405 N CYS A 30 3.810 -6.399 0.277 1.00 0.00 N ATOM 406 CA CYS A 30 2.825 -6.347 -0.803 1.00 0.00 C ATOM 407 C CYS A 30 1.467 -6.089 -0.146 1.00 0.00 C ATOM 408 O CYS A 30 1.329 -5.112 0.566 1.00 0.00 O ATOM 409 CB CYS A 30 2.884 -7.604 -1.678 1.00 0.00 C ATOM 410 SG CYS A 30 1.832 -7.552 -3.162 1.00 0.00 S ATOM 0 H CYS A 30 3.973 -7.350 0.607 1.00 0.00 H new ATOM 0 HA CYS A 30 3.031 -5.539 -1.505 1.00 0.00 H new ATOM 0 HB2 CYS A 30 3.917 -7.766 -1.987 1.00 0.00 H new ATOM 0 HB3 CYS A 30 2.594 -8.464 -1.074 1.00 0.00 H new ATOM 0 HG CYS A 30 1.123 -6.463 -3.153 1.00 0.00 H new ATOM 415 N TYR A 31 0.461 -6.929 -0.348 1.00 0.00 N ATOM 416 CA TYR A 31 -0.861 -6.909 0.285 1.00 0.00 C ATOM 417 C TYR A 31 -0.890 -6.358 1.709 1.00 0.00 C ATOM 418 O TYR A 31 -1.781 -5.595 2.073 1.00 0.00 O ATOM 419 CB TYR A 31 -1.374 -8.350 0.245 1.00 0.00 C ATOM 420 CG TYR A 31 -2.754 -8.576 0.815 1.00 0.00 C ATOM 421 CD1 TYR A 31 -2.930 -8.640 2.207 1.00 0.00 C ATOM 422 CD2 TYR A 31 -3.857 -8.747 -0.039 1.00 0.00 C ATOM 423 CE1 TYR A 31 -4.201 -8.865 2.748 1.00 0.00 C ATOM 424 CE2 TYR A 31 -5.135 -8.967 0.494 1.00 0.00 C ATOM 425 CZ TYR A 31 -5.309 -9.029 1.892 1.00 0.00 C ATOM 426 OH TYR A 31 -6.536 -9.308 2.400 1.00 0.00 O ATOM 0 H TYR A 31 0.549 -7.702 -1.007 1.00 0.00 H new ATOM 0 HA TYR A 31 -1.498 -6.218 -0.267 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -1.371 -8.688 -0.791 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -0.670 -8.981 0.788 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -2.081 -8.515 2.863 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -3.720 -8.709 -1.110 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -4.333 -8.913 3.819 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -5.983 -9.089 -0.164 1.00 0.00 H new ATOM 0 HH TYR A 31 -6.942 -8.486 2.745 1.00 0.00 H new ATOM 436 N THR A 32 0.065 -6.737 2.545 1.00 0.00 N ATOM 437 CA THR A 32 0.104 -6.245 3.907 1.00 0.00 C ATOM 438 C THR A 32 0.435 -4.731 3.979 1.00 0.00 C ATOM 439 O THR A 32 -0.162 -4.025 4.790 1.00 0.00 O ATOM 440 CB THR A 32 1.053 -7.135 4.719 1.00 0.00 C ATOM 441 OG1 THR A 32 1.083 -8.491 4.269 1.00 0.00 O ATOM 442 CG2 THR A 32 0.565 -7.131 6.155 1.00 0.00 C ATOM 0 H THR A 32 0.818 -7.381 2.303 1.00 0.00 H new ATOM 0 HA THR A 32 -0.887 -6.314 4.355 1.00 0.00 H new ATOM 0 HB THR A 32 2.060 -6.734 4.607 1.00 0.00 H new ATOM 0 HG1 THR A 32 1.706 -9.006 4.824 1.00 0.00 H new ATOM 0 HG21 THR A 32 1.219 -7.756 6.763 1.00 0.00 H new ATOM 0 HG22 THR A 32 0.576 -6.111 6.540 1.00 0.00 H new ATOM 0 HG23 THR A 32 -0.451 -7.523 6.195 1.00 0.00 H new ATOM 450 N CYS A 33 1.273 -4.189 3.085 1.00 0.00 N ATOM 451 CA CYS A 33 1.544 -2.756 2.903 1.00 0.00 C ATOM 452 C CYS A 33 0.272 -1.967 2.665 1.00 0.00 C ATOM 453 O CYS A 33 0.175 -0.861 3.178 1.00 0.00 O ATOM 454 CB CYS A 33 2.544 -2.548 1.756 1.00 0.00 C ATOM 455 SG CYS A 33 2.903 -0.964 0.964 1.00 0.00 S ATOM 0 H CYS A 33 1.807 -4.767 2.436 1.00 0.00 H new ATOM 0 HA CYS A 33 1.985 -2.379 3.826 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.500 -2.923 2.122 1.00 0.00 H new ATOM 0 HB3 CYS A 33 2.225 -3.216 0.956 1.00 0.00 H new ATOM 460 N CYS A 34 -0.738 -2.534 1.999 1.00 0.00 N ATOM 461 CA CYS A 34 -2.053 -1.914 1.867 1.00 0.00 C ATOM 462 C CYS A 34 -2.545 -1.380 3.228 1.00 0.00 C ATOM 463 O CYS A 34 -3.066 -0.273 3.306 1.00 0.00 O ATOM 464 CB CYS A 34 -3.037 -2.915 1.297 1.00 0.00 C ATOM 465 SG CYS A 34 -2.565 -3.605 -0.314 1.00 0.00 S ATOM 0 H CYS A 34 -0.663 -3.440 1.536 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.976 -1.068 1.184 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -3.155 -3.733 2.007 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -4.010 -2.434 1.200 1.00 0.00 H new ATOM 470 N SER A 35 -2.303 -2.141 4.299 1.00 0.00 N ATOM 471 CA SER A 35 -2.747 -1.880 5.674 1.00 0.00 C ATOM 472 C SER A 35 -1.695 -1.177 6.536 1.00 0.00 C ATOM 473 O SER A 35 -1.915 -0.906 7.714 1.00 0.00 O ATOM 474 CB SER A 35 -3.192 -3.207 6.307 1.00 0.00 C ATOM 475 OG SER A 35 -2.134 -4.123 6.573 1.00 0.00 O ATOM 0 H SER A 35 -1.763 -3.003 4.228 1.00 0.00 H new ATOM 0 HA SER A 35 -3.584 -1.183 5.628 1.00 0.00 H new ATOM 0 HB2 SER A 35 -3.712 -2.992 7.241 1.00 0.00 H new ATOM 0 HB3 SER A 35 -3.912 -3.687 5.644 1.00 0.00 H new ATOM 0 HG SER A 35 -1.366 -3.909 6.004 1.00 0.00 H new ATOM 481 N SER A 36 -0.535 -0.906 5.958 1.00 0.00 N ATOM 482 CA SER A 36 0.663 -0.428 6.636 1.00 0.00 C ATOM 483 C SER A 36 1.290 0.721 5.843 1.00 0.00 C ATOM 484 O SER A 36 2.511 0.903 5.881 1.00 0.00 O ATOM 485 CB SER A 36 1.636 -1.601 6.795 1.00 0.00 C ATOM 486 OG SER A 36 0.979 -2.779 7.221 1.00 0.00 O ATOM 0 H SER A 36 -0.395 -1.019 4.954 1.00 0.00 H new ATOM 0 HA SER A 36 0.413 -0.043 7.625 1.00 0.00 H new ATOM 0 HB2 SER A 36 2.137 -1.788 5.845 1.00 0.00 H new ATOM 0 HB3 SER A 36 2.409 -1.336 7.516 1.00 0.00 H new ATOM 0 HG SER A 36 0.581 -3.229 6.447 1.00 0.00 H new ATOM 492 N CYS A 37 0.471 1.431 5.064 1.00 0.00 N ATOM 493 CA CYS A 37 0.831 2.557 4.225 1.00 0.00 C ATOM 494 C CYS A 37 -0.393 3.415 3.898 1.00 0.00 C ATOM 495 O CYS A 37 -0.237 4.633 3.829 1.00 0.00 O ATOM 496 CB CYS A 37 1.512 2.090 2.925 1.00 0.00 C ATOM 497 SG CYS A 37 3.326 1.922 3.035 1.00 0.00 S ATOM 0 H CYS A 37 -0.524 1.214 5.005 1.00 0.00 H new ATOM 0 HA CYS A 37 1.541 3.165 4.786 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.088 1.129 2.634 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.273 2.798 2.131 1.00 0.00 H new ATOM 502 N PHE A 38 -1.576 2.843 3.644 1.00 0.00 N ATOM 503 CA PHE A 38 -2.760 3.606 3.234 1.00 0.00 C ATOM 504 C PHE A 38 -3.825 3.546 4.323 1.00 0.00 C ATOM 505 O PHE A 38 -3.859 2.594 5.112 1.00 0.00 O ATOM 506 CB PHE A 38 -3.304 3.064 1.899 1.00 0.00 C ATOM 507 CG PHE A 38 -2.644 3.570 0.622 1.00 0.00 C ATOM 508 CD1 PHE A 38 -1.318 4.048 0.585 1.00 0.00 C ATOM 509 CD2 PHE A 38 -3.392 3.571 -0.568 1.00 0.00 C ATOM 510 CE1 PHE A 38 -0.755 4.531 -0.605 1.00 0.00 C ATOM 511 CE2 PHE A 38 -2.836 4.076 -1.753 1.00 0.00 C ATOM 512 CZ PHE A 38 -1.515 4.550 -1.780 1.00 0.00 C ATOM 0 H PHE A 38 -1.739 1.839 3.717 1.00 0.00 H new ATOM 0 HA PHE A 38 -2.480 4.649 3.089 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.219 1.977 1.916 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -4.367 3.300 1.846 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -0.726 4.042 1.488 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -4.399 3.181 -0.570 1.00 0.00 H new ATOM 0 HE1 PHE A 38 0.264 4.888 -0.615 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -3.431 4.100 -2.654 1.00 0.00 H new ATOM 0 HZ PHE A 38 -1.089 4.926 -2.699 1.00 0.00 H new ATOM 522 N ASP A 39 -4.722 4.535 4.338 1.00 0.00 N ATOM 523 CA ASP A 39 -5.904 4.518 5.202 1.00 0.00 C ATOM 524 C ASP A 39 -6.745 3.309 4.861 1.00 0.00 C ATOM 525 O ASP A 39 -6.657 2.786 3.753 1.00 0.00 O ATOM 526 CB ASP A 39 -6.834 5.719 4.983 1.00 0.00 C ATOM 527 CG ASP A 39 -6.163 7.072 5.130 1.00 0.00 C ATOM 528 OD1 ASP A 39 -5.705 7.391 6.247 1.00 0.00 O ATOM 529 OD2 ASP A 39 -6.120 7.819 4.130 1.00 0.00 O ATOM 0 H ASP A 39 -4.650 5.368 3.753 1.00 0.00 H new ATOM 0 HA ASP A 39 -5.525 4.524 6.224 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -7.267 5.649 3.985 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -7.658 5.658 5.693 1.00 0.00 H new ATOM 534 N VAL A 40 -7.668 2.958 5.747 1.00 0.00 N ATOM 535 CA VAL A 40 -8.671 1.930 5.551 1.00 0.00 C ATOM 536 C VAL A 40 -9.318 1.980 4.146 1.00 0.00 C ATOM 537 O VAL A 40 -9.499 0.948 3.499 1.00 0.00 O ATOM 538 CB VAL A 40 -9.665 2.038 6.725 1.00 0.00 C ATOM 539 CG1 VAL A 40 -10.341 3.418 6.840 1.00 0.00 C ATOM 540 CG2 VAL A 40 -10.730 0.949 6.638 1.00 0.00 C ATOM 0 H VAL A 40 -7.737 3.405 6.661 1.00 0.00 H new ATOM 0 HA VAL A 40 -8.218 0.939 5.565 1.00 0.00 H new ATOM 0 HB VAL A 40 -9.068 1.903 7.627 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -11.026 3.418 7.688 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -9.580 4.185 6.988 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -10.896 3.629 5.926 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -11.419 1.046 7.477 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -11.280 1.052 5.703 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -10.253 -0.030 6.672 1.00 0.00 H new ATOM 550 N VAL A 41 -9.638 3.176 3.641 1.00 0.00 N ATOM 551 CA VAL A 41 -10.326 3.362 2.363 1.00 0.00 C ATOM 552 C VAL A 41 -9.435 2.940 1.183 1.00 0.00 C ATOM 553 O VAL A 41 -9.944 2.467 0.163 1.00 0.00 O ATOM 554 CB VAL A 41 -10.806 4.829 2.235 1.00 0.00 C ATOM 555 CG1 VAL A 41 -11.848 4.968 1.113 1.00 0.00 C ATOM 556 CG2 VAL A 41 -11.472 5.318 3.535 1.00 0.00 C ATOM 0 H VAL A 41 -9.423 4.053 4.116 1.00 0.00 H new ATOM 0 HA VAL A 41 -11.203 2.715 2.335 1.00 0.00 H new ATOM 0 HB VAL A 41 -9.920 5.426 2.017 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -12.170 6.007 1.042 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -11.406 4.660 0.166 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -12.708 4.336 1.335 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -11.797 6.351 3.411 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -12.334 4.691 3.760 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -10.756 5.259 4.355 1.00 0.00 H new ATOM 566 N GLY A 42 -8.114 3.073 1.313 1.00 0.00 N ATOM 567 CA GLY A 42 -7.166 2.710 0.275 1.00 0.00 C ATOM 568 C GLY A 42 -6.544 1.348 0.512 1.00 0.00 C ATOM 569 O GLY A 42 -6.174 0.688 -0.454 1.00 0.00 O ATOM 0 H GLY A 42 -7.673 3.441 2.156 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -7.670 2.713 -0.691 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -6.379 3.462 0.226 1.00 0.00 H new ATOM 573 N GLU A 43 -6.475 0.906 1.763 1.00 0.00 N ATOM 574 CA GLU A 43 -6.103 -0.428 2.187 1.00 0.00 C ATOM 575 C GLU A 43 -6.990 -1.427 1.469 1.00 0.00 C ATOM 576 O GLU A 43 -6.482 -2.281 0.744 1.00 0.00 O ATOM 577 CB GLU A 43 -6.236 -0.517 3.717 1.00 0.00 C ATOM 578 CG GLU A 43 -6.267 -1.937 4.313 1.00 0.00 C ATOM 579 CD GLU A 43 -7.668 -2.311 4.809 1.00 0.00 C ATOM 580 OE1 GLU A 43 -8.083 -1.745 5.851 1.00 0.00 O ATOM 581 OE2 GLU A 43 -8.350 -3.158 4.186 1.00 0.00 O ATOM 0 H GLU A 43 -6.692 1.513 2.554 1.00 0.00 H new ATOM 0 HA GLU A 43 -5.068 -0.656 1.932 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -5.404 0.025 4.166 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -7.149 -0.001 4.013 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -5.943 -2.655 3.560 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -5.559 -2.001 5.139 1.00 0.00 H new ATOM 588 N GLN A 44 -8.308 -1.297 1.626 1.00 0.00 N ATOM 589 CA GLN A 44 -9.222 -2.319 1.162 1.00 0.00 C ATOM 590 C GLN A 44 -9.243 -2.350 -0.365 1.00 0.00 C ATOM 591 O GLN A 44 -9.526 -3.394 -0.959 1.00 0.00 O ATOM 592 CB GLN A 44 -10.625 -2.061 1.741 1.00 0.00 C ATOM 593 CG GLN A 44 -11.237 -3.380 2.219 1.00 0.00 C ATOM 594 CD GLN A 44 -12.758 -3.349 2.313 1.00 0.00 C ATOM 595 OE1 GLN A 44 -13.375 -2.319 2.588 1.00 0.00 O ATOM 596 NE2 GLN A 44 -13.409 -4.475 2.074 1.00 0.00 N ATOM 0 H GLN A 44 -8.756 -0.495 2.070 1.00 0.00 H new ATOM 0 HA GLN A 44 -8.886 -3.296 1.509 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -10.563 -1.356 2.570 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -11.263 -1.606 0.984 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -10.940 -4.177 1.537 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -10.826 -3.628 3.198 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -12.892 -5.325 1.847 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -14.428 -4.494 2.117 1.00 0.00 H new ATOM 605 N ALA A 45 -8.942 -1.212 -1.000 1.00 0.00 N ATOM 606 CA ALA A 45 -8.797 -1.124 -2.435 1.00 0.00 C ATOM 607 C ALA A 45 -7.513 -1.835 -2.874 1.00 0.00 C ATOM 608 O ALA A 45 -7.535 -2.716 -3.730 1.00 0.00 O ATOM 609 CB ALA A 45 -8.795 0.348 -2.871 1.00 0.00 C ATOM 0 H ALA A 45 -8.793 -0.326 -0.518 1.00 0.00 H new ATOM 0 HA ALA A 45 -9.640 -1.619 -2.917 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -8.685 0.407 -3.954 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -9.734 0.816 -2.575 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -7.964 0.868 -2.394 1.00 0.00 H new ATOM 615 N CYS A 46 -6.385 -1.457 -2.275 1.00 0.00 N ATOM 616 CA CYS A 46 -5.062 -1.993 -2.546 1.00 0.00 C ATOM 617 C CYS A 46 -5.045 -3.504 -2.380 1.00 0.00 C ATOM 618 O CYS A 46 -4.552 -4.188 -3.266 1.00 0.00 O ATOM 619 CB CYS A 46 -4.060 -1.289 -1.626 1.00 0.00 C ATOM 620 SG CYS A 46 -2.398 -1.982 -1.538 1.00 0.00 S ATOM 0 H CYS A 46 -6.373 -0.735 -1.555 1.00 0.00 H new ATOM 0 HA CYS A 46 -4.779 -1.802 -3.581 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -3.977 -0.251 -1.948 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -4.476 -1.278 -0.618 1.00 0.00 H new ATOM 625 N GLN A 47 -5.606 -4.048 -1.299 1.00 0.00 N ATOM 626 CA GLN A 47 -5.675 -5.494 -1.092 1.00 0.00 C ATOM 627 C GLN A 47 -6.358 -6.241 -2.261 1.00 0.00 C ATOM 628 O GLN A 47 -5.986 -7.376 -2.552 1.00 0.00 O ATOM 629 CB GLN A 47 -6.297 -5.793 0.287 1.00 0.00 C ATOM 630 CG GLN A 47 -5.305 -5.421 1.409 1.00 0.00 C ATOM 631 CD GLN A 47 -5.655 -5.900 2.818 1.00 0.00 C ATOM 632 OE1 GLN A 47 -6.806 -6.201 3.122 1.00 0.00 O ATOM 633 NE2 GLN A 47 -4.659 -5.995 3.700 1.00 0.00 N ATOM 0 H GLN A 47 -6.023 -3.501 -0.546 1.00 0.00 H new ATOM 0 HA GLN A 47 -4.660 -5.891 -1.088 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -7.222 -5.229 0.407 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -6.557 -6.849 0.356 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -4.327 -5.823 1.146 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -5.208 -4.336 1.432 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -3.710 -5.740 3.427 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -4.846 -6.323 4.648 1.00 0.00 H new ATOM 642 N MET A 48 -7.288 -5.612 -2.990 1.00 0.00 N ATOM 643 CA MET A 48 -7.946 -6.154 -4.197 1.00 0.00 C ATOM 644 C MET A 48 -7.132 -5.949 -5.478 1.00 0.00 C ATOM 645 O MET A 48 -7.569 -6.342 -6.564 1.00 0.00 O ATOM 646 CB MET A 48 -9.318 -5.489 -4.387 1.00 0.00 C ATOM 647 CG MET A 48 -10.247 -5.817 -3.229 1.00 0.00 C ATOM 648 SD MET A 48 -11.041 -7.445 -3.363 1.00 0.00 S ATOM 649 CE MET A 48 -12.633 -7.065 -2.583 1.00 0.00 C ATOM 0 H MET A 48 -7.619 -4.677 -2.751 1.00 0.00 H new ATOM 0 HA MET A 48 -8.042 -7.227 -4.032 1.00 0.00 H new ATOM 0 HB2 MET A 48 -9.195 -4.409 -4.465 1.00 0.00 H new ATOM 0 HB3 MET A 48 -9.764 -5.827 -5.323 1.00 0.00 H new ATOM 0 HG2 MET A 48 -9.681 -5.775 -2.298 1.00 0.00 H new ATOM 0 HG3 MET A 48 -11.020 -5.051 -3.167 1.00 0.00 H new ATOM 0 HE1 MET A 48 -13.258 -7.958 -2.577 1.00 0.00 H new ATOM 0 HE2 MET A 48 -12.466 -6.732 -1.559 1.00 0.00 H new ATOM 0 HE3 MET A 48 -13.134 -6.276 -3.144 1.00 0.00 H new ATOM 659 N SER A 49 -5.988 -5.288 -5.378 1.00 0.00 N ATOM 660 CA SER A 49 -4.983 -5.097 -6.406 1.00 0.00 C ATOM 661 C SER A 49 -3.681 -5.806 -6.015 1.00 0.00 C ATOM 662 O SER A 49 -2.726 -5.785 -6.792 1.00 0.00 O ATOM 663 CB SER A 49 -4.763 -3.587 -6.558 1.00 0.00 C ATOM 664 OG SER A 49 -5.526 -3.051 -7.620 1.00 0.00 O ATOM 0 H SER A 49 -5.720 -4.836 -4.504 1.00 0.00 H new ATOM 0 HA SER A 49 -5.311 -5.525 -7.353 1.00 0.00 H new ATOM 0 HB2 SER A 49 -5.031 -3.085 -5.628 1.00 0.00 H new ATOM 0 HB3 SER A 49 -3.706 -3.389 -6.734 1.00 0.00 H new ATOM 0 HG SER A 49 -4.948 -2.509 -8.197 1.00 0.00 H new ATOM 670 N ALA A 50 -3.598 -6.378 -4.807 1.00 0.00 N ATOM 671 CA ALA A 50 -2.314 -6.791 -4.267 1.00 0.00 C ATOM 672 C ALA A 50 -2.015 -8.247 -4.624 1.00 0.00 C ATOM 673 O ALA A 50 -2.721 -9.160 -4.175 1.00 0.00 O ATOM 674 CB ALA A 50 -2.246 -6.496 -2.774 1.00 0.00 C ATOM 0 H ALA A 50 -4.397 -6.560 -4.199 1.00 0.00 H new ATOM 0 HA ALA A 50 -1.520 -6.205 -4.730 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -1.278 -6.811 -2.385 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -2.373 -5.426 -2.608 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -3.038 -7.039 -2.259 1.00 0.00 H new ATOM 680 N GLN A 51 -0.972 -8.454 -5.436 1.00 0.00 N ATOM 681 CA GLN A 51 -0.630 -9.704 -6.106 1.00 0.00 C ATOM 682 C GLN A 51 0.898 -9.909 -6.084 1.00 0.00 C ATOM 683 O GLN A 51 1.653 -9.415 -6.924 1.00 0.00 O ATOM 684 CB GLN A 51 -1.240 -9.688 -7.522 1.00 0.00 C ATOM 685 CG GLN A 51 -0.632 -8.617 -8.454 1.00 0.00 C ATOM 686 CD GLN A 51 -1.603 -7.900 -9.392 1.00 0.00 C ATOM 687 OE1 GLN A 51 -1.432 -6.723 -9.687 1.00 0.00 O ATOM 688 NE2 GLN A 51 -2.607 -8.566 -9.933 1.00 0.00 N ATOM 0 H GLN A 51 -0.310 -7.709 -5.652 1.00 0.00 H new ATOM 0 HA GLN A 51 -1.052 -10.563 -5.585 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -1.105 -10.670 -7.976 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -2.314 -9.519 -7.442 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -0.138 -7.867 -7.836 1.00 0.00 H new ATOM 0 HG3 GLN A 51 0.141 -9.090 -9.060 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -2.757 -9.546 -9.693 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -3.232 -8.100 -10.591 1.00 0.00 H new