USER MOD reduce.3.24.130724 H: found=0, std=0, add=314, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 314 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 31 TYR OH : rot 90:sc= -0.913 USER MOD Set 1.2: A 47 GLN :FLIP amide:sc= -3.58 F(o=-6.7,f=-4.5) USER MOD Set 2.1: A 18 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 22 THR OG1 : rot 86:sc= 0.878 USER MOD Single : A 7 THR OG1 : rot 42:sc= 0.0959 USER MOD Single : A 10 THR OG1 : rot -68:sc= 1.17 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -0.4 K(o=-0.4,f=-3.2!) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot -84:sc= 1.05 USER MOD Single : A 25 THR OG1 : rot -152:sc= 0.00526 USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot -35:sc= 0.848 USER MOD Single : A 36 SER OG : rot 180:sc= -0.211 USER MOD Single : A 44 GLN : amide:sc= -0.262 X(o=-0.26,f=-0.67) USER MOD Single : A 48 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 49 SER OG : rot 140:sc= -1.1 USER MOD Single : A 51 GLN : amide:sc= -0.0112 X(o=-0.011,f=0) USER MOD ----------------------------------------------------------------- ATOM 15 N PRO A 2 7.213 -4.635 -0.665 1.00 0.00 N ATOM 16 CA PRO A 2 5.978 -4.987 0.013 1.00 0.00 C ATOM 17 C PRO A 2 5.662 -6.474 -0.161 1.00 0.00 C ATOM 18 O PRO A 2 4.549 -6.836 -0.539 1.00 0.00 O ATOM 19 CB PRO A 2 4.922 -4.080 -0.597 1.00 0.00 C ATOM 20 CG PRO A 2 5.506 -3.584 -1.909 1.00 0.00 C ATOM 21 CD PRO A 2 6.993 -3.898 -1.906 1.00 0.00 C ATOM 0 HA PRO A 2 6.034 -4.841 1.092 1.00 0.00 H new ATOM 0 HB2 PRO A 2 3.991 -4.622 -0.764 1.00 0.00 H new ATOM 0 HB3 PRO A 2 4.691 -3.247 0.067 1.00 0.00 H new ATOM 0 HG2 PRO A 2 5.015 -4.069 -2.753 1.00 0.00 H new ATOM 0 HG3 PRO A 2 5.343 -2.512 -2.018 1.00 0.00 H new ATOM 0 HD2 PRO A 2 7.274 -4.493 -2.775 1.00 0.00 H new ATOM 0 HD3 PRO A 2 7.590 -2.987 -1.937 1.00 0.00 H new ATOM 29 N GLU A 3 6.662 -7.296 0.122 1.00 0.00 N ATOM 30 CA GLU A 3 6.505 -8.735 0.001 1.00 0.00 C ATOM 31 C GLU A 3 5.896 -9.312 1.281 1.00 0.00 C ATOM 32 O GLU A 3 4.975 -10.126 1.222 1.00 0.00 O ATOM 33 CB GLU A 3 7.841 -9.408 -0.321 1.00 0.00 C ATOM 34 CG GLU A 3 8.651 -9.657 0.952 1.00 0.00 C ATOM 35 CD GLU A 3 9.995 -10.313 0.628 1.00 0.00 C ATOM 36 OE1 GLU A 3 10.930 -9.554 0.292 1.00 0.00 O ATOM 37 OE2 GLU A 3 10.057 -11.558 0.723 1.00 0.00 O ATOM 0 H GLU A 3 7.584 -6.992 0.435 1.00 0.00 H new ATOM 0 HA GLU A 3 5.825 -8.938 -0.826 1.00 0.00 H new ATOM 0 HB2 GLU A 3 7.662 -10.354 -0.833 1.00 0.00 H new ATOM 0 HB3 GLU A 3 8.413 -8.780 -1.003 1.00 0.00 H new ATOM 0 HG2 GLU A 3 8.819 -8.713 1.471 1.00 0.00 H new ATOM 0 HG3 GLU A 3 8.084 -10.296 1.629 1.00 0.00 H new ATOM 44 N ASP A 4 6.434 -8.868 2.407 1.00 0.00 N ATOM 45 CA ASP A 4 5.955 -9.330 3.699 1.00 0.00 C ATOM 46 C ASP A 4 4.609 -8.669 4.005 1.00 0.00 C ATOM 47 O ASP A 4 3.868 -9.134 4.870 1.00 0.00 O ATOM 48 CB ASP A 4 6.931 -8.953 4.815 1.00 0.00 C ATOM 49 CG ASP A 4 8.411 -9.127 4.466 1.00 0.00 C ATOM 50 OD1 ASP A 4 8.749 -10.215 3.952 1.00 0.00 O ATOM 51 OD2 ASP A 4 9.170 -8.167 4.721 1.00 0.00 O ATOM 0 H ASP A 4 7.197 -8.193 2.452 1.00 0.00 H new ATOM 0 HA ASP A 4 5.859 -10.415 3.655 1.00 0.00 H new ATOM 0 HB2 ASP A 4 6.758 -7.913 5.092 1.00 0.00 H new ATOM 0 HB3 ASP A 4 6.707 -9.558 5.693 1.00 0.00 H new ATOM 56 N TRP A 5 4.334 -7.596 3.278 1.00 0.00 N ATOM 57 CA TRP A 5 3.091 -6.867 3.461 1.00 0.00 C ATOM 58 C TRP A 5 2.296 -6.952 2.156 1.00 0.00 C ATOM 59 O TRP A 5 2.482 -7.882 1.372 1.00 0.00 O ATOM 60 CB TRP A 5 3.359 -5.428 3.904 1.00 0.00 C ATOM 61 CG TRP A 5 4.802 -5.171 4.344 1.00 0.00 C ATOM 62 CD1 TRP A 5 5.508 -5.821 5.279 1.00 0.00 C ATOM 63 CD2 TRP A 5 5.691 -4.160 3.825 1.00 0.00 C ATOM 64 NE1 TRP A 5 6.782 -5.306 5.400 1.00 0.00 N ATOM 65 CE2 TRP A 5 6.897 -4.264 4.488 1.00 0.00 C ATOM 66 CE3 TRP A 5 5.484 -3.190 2.829 1.00 0.00 C ATOM 67 CZ2 TRP A 5 7.990 -3.428 4.227 1.00 0.00 C ATOM 68 CZ3 TRP A 5 6.586 -2.363 2.580 1.00 0.00 C ATOM 69 CH2 TRP A 5 7.807 -2.454 3.238 1.00 0.00 C ATOM 0 H TRP A 5 4.951 -7.214 2.561 1.00 0.00 H new ATOM 0 HA TRP A 5 2.498 -7.312 4.260 1.00 0.00 H new ATOM 0 HB2 TRP A 5 3.115 -4.754 3.083 1.00 0.00 H new ATOM 0 HB3 TRP A 5 2.689 -5.182 4.728 1.00 0.00 H new ATOM 0 HD1 TRP A 5 5.127 -6.645 5.865 1.00 0.00 H new ATOM 0 HE1 TRP A 5 7.506 -5.630 6.041 1.00 0.00 H new ATOM 0 HE3 TRP A 5 4.549 -3.090 2.298 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 8.924 -3.529 4.760 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 6.480 -1.600 1.823 1.00 0.00 H new ATOM 0 HH2 TRP A 5 8.610 -1.777 2.988 1.00 0.00 H new ATOM 80 N PHE A 6 1.428 -5.970 1.964 1.00 0.00 N ATOM 81 CA PHE A 6 0.605 -5.923 0.767 1.00 0.00 C ATOM 82 C PHE A 6 -0.228 -7.198 0.624 1.00 0.00 C ATOM 83 O PHE A 6 0.320 -8.294 0.524 1.00 0.00 O ATOM 84 CB PHE A 6 1.556 -5.812 -0.426 1.00 0.00 C ATOM 85 CG PHE A 6 0.909 -6.149 -1.771 1.00 0.00 C ATOM 86 CD1 PHE A 6 -0.141 -5.412 -2.224 1.00 0.00 C ATOM 87 CD2 PHE A 6 1.383 -7.185 -2.513 1.00 0.00 C ATOM 88 CE1 PHE A 6 -0.741 -5.725 -3.472 1.00 0.00 C ATOM 89 CE2 PHE A 6 0.783 -7.498 -3.761 1.00 0.00 C ATOM 90 CZ PHE A 6 -0.267 -6.761 -4.215 1.00 0.00 C ATOM 0 H PHE A 6 1.276 -5.201 2.617 1.00 0.00 H new ATOM 0 HA PHE A 6 -0.081 -5.077 0.820 1.00 0.00 H new ATOM 0 HB2 PHE A 6 1.952 -4.797 -0.469 1.00 0.00 H new ATOM 0 HB3 PHE A 6 2.404 -6.478 -0.265 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -0.518 -4.589 -1.635 1.00 0.00 H new ATOM 0 HD2 PHE A 6 2.216 -7.770 -2.153 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -1.575 -5.140 -3.832 1.00 0.00 H new ATOM 0 HE2 PHE A 6 1.160 -8.321 -4.350 1.00 0.00 H new ATOM 0 HZ PHE A 6 -0.724 -6.998 -5.164 1.00 0.00 H new ATOM 100 N THR A 7 -1.540 -7.012 0.618 1.00 0.00 N ATOM 101 CA THR A 7 -2.455 -8.133 0.489 1.00 0.00 C ATOM 102 C THR A 7 -3.168 -8.087 -0.864 1.00 0.00 C ATOM 103 O THR A 7 -4.165 -7.384 -1.020 1.00 0.00 O ATOM 104 CB THR A 7 -3.412 -8.103 1.682 1.00 0.00 C ATOM 105 OG1 THR A 7 -4.044 -6.829 1.587 1.00 0.00 O ATOM 106 CG2 THR A 7 -2.676 -8.055 3.022 1.00 0.00 C ATOM 0 H THR A 7 -1.991 -6.101 0.700 1.00 0.00 H new ATOM 0 HA THR A 7 -1.921 -9.083 0.507 1.00 0.00 H new ATOM 0 HB THR A 7 -4.056 -8.982 1.653 1.00 0.00 H new ATOM 0 HG1 THR A 7 -4.271 -6.645 0.652 1.00 0.00 H new ATOM 0 HG21 THR A 7 -3.402 -8.035 3.835 1.00 0.00 H new ATOM 0 HG22 THR A 7 -2.044 -8.937 3.122 1.00 0.00 H new ATOM 0 HG23 THR A 7 -2.058 -7.158 3.066 1.00 0.00 H new ATOM 114 N PRO A 8 -2.614 -8.865 -1.832 1.00 0.00 N ATOM 115 CA PRO A 8 -3.186 -8.919 -3.167 1.00 0.00 C ATOM 116 C PRO A 8 -4.468 -9.754 -3.181 1.00 0.00 C ATOM 117 O PRO A 8 -5.109 -9.897 -4.221 1.00 0.00 O ATOM 118 CB PRO A 8 -2.089 -9.501 -4.042 1.00 0.00 C ATOM 119 CG PRO A 8 -1.115 -10.181 -3.093 1.00 0.00 C ATOM 120 CD PRO A 8 -1.433 -9.710 -1.683 1.00 0.00 C ATOM 0 HA PRO A 8 -3.491 -7.939 -3.533 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -2.498 -10.213 -4.759 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -1.593 -8.720 -4.617 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -1.207 -11.265 -3.163 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -0.087 -9.931 -3.357 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -1.630 -10.552 -1.019 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -0.600 -9.154 -1.254 1.00 0.00 H new ATOM 128 N ASP A 9 -4.804 -10.284 -2.013 1.00 0.00 N ATOM 129 CA ASP A 9 -5.997 -11.101 -1.878 1.00 0.00 C ATOM 130 C ASP A 9 -7.198 -10.198 -1.588 1.00 0.00 C ATOM 131 O ASP A 9 -8.345 -10.621 -1.726 1.00 0.00 O ATOM 132 CB ASP A 9 -5.859 -12.090 -0.719 1.00 0.00 C ATOM 133 CG ASP A 9 -4.829 -13.200 -0.935 1.00 0.00 C ATOM 134 OD1 ASP A 9 -4.236 -13.217 -2.035 1.00 0.00 O ATOM 135 OD2 ASP A 9 -4.658 -14.006 0.004 1.00 0.00 O ATOM 0 H ASP A 9 -4.270 -10.163 -1.152 1.00 0.00 H new ATOM 0 HA ASP A 9 -6.135 -11.652 -2.808 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -5.591 -11.537 0.181 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -6.831 -12.548 -0.534 1.00 0.00 H new ATOM 140 N THR A 10 -6.893 -8.970 -1.193 1.00 0.00 N ATOM 141 CA THR A 10 -7.933 -8.004 -0.883 1.00 0.00 C ATOM 142 C THR A 10 -7.612 -6.651 -1.521 1.00 0.00 C ATOM 143 O THR A 10 -7.828 -5.606 -0.910 1.00 0.00 O ATOM 144 CB THR A 10 -8.080 -7.939 0.639 1.00 0.00 C ATOM 145 OG1 THR A 10 -9.018 -6.888 0.853 1.00 0.00 O ATOM 146 CG2 THR A 10 -6.806 -7.448 1.329 1.00 0.00 C ATOM 0 H THR A 10 -5.941 -8.622 -1.081 1.00 0.00 H new ATOM 0 HA THR A 10 -8.892 -8.307 -1.304 1.00 0.00 H new ATOM 0 HB THR A 10 -8.343 -8.926 1.021 1.00 0.00 H new ATOM 0 HG1 THR A 10 -8.614 -6.032 0.599 1.00 0.00 H new ATOM 0 HG21 THR A 10 -6.964 -7.420 2.407 1.00 0.00 H new ATOM 0 HG22 THR A 10 -5.984 -8.126 1.100 1.00 0.00 H new ATOM 0 HG23 THR A 10 -6.562 -6.447 0.972 1.00 0.00 H new ATOM 154 N CYS A 11 -7.099 -6.715 -2.741 1.00 0.00 N ATOM 155 CA CYS A 11 -6.746 -5.508 -3.468 1.00 0.00 C ATOM 156 C CYS A 11 -6.908 -5.784 -4.964 1.00 0.00 C ATOM 157 O CYS A 11 -6.817 -6.930 -5.402 1.00 0.00 O ATOM 158 CB CYS A 11 -5.332 -5.035 -3.125 1.00 0.00 C ATOM 159 SG CYS A 11 -5.168 -3.231 -2.863 1.00 0.00 S ATOM 0 H CYS A 11 -6.919 -7.584 -3.244 1.00 0.00 H new ATOM 0 HA CYS A 11 -7.411 -4.696 -3.175 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.000 -5.550 -2.224 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -4.659 -5.334 -3.929 1.00 0.00 H new ATOM 164 N ALA A 12 -7.146 -4.713 -5.708 1.00 0.00 N ATOM 165 CA ALA A 12 -7.322 -4.825 -7.146 1.00 0.00 C ATOM 166 C ALA A 12 -5.977 -4.596 -7.840 1.00 0.00 C ATOM 167 O ALA A 12 -5.882 -3.791 -8.765 1.00 0.00 O ATOM 168 CB ALA A 12 -8.393 -3.835 -7.609 1.00 0.00 C ATOM 0 H ALA A 12 -7.221 -3.764 -5.342 1.00 0.00 H new ATOM 0 HA ALA A 12 -7.665 -5.824 -7.413 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -8.525 -3.919 -8.688 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -9.336 -4.059 -7.110 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -8.083 -2.820 -7.360 1.00 0.00 H new ATOM 174 N TYR A 13 -4.972 -5.317 -7.365 1.00 0.00 N ATOM 175 CA TYR A 13 -3.638 -5.202 -7.928 1.00 0.00 C ATOM 176 C TYR A 13 -2.944 -6.565 -7.978 1.00 0.00 C ATOM 177 O TYR A 13 -2.923 -7.291 -6.985 1.00 0.00 O ATOM 178 CB TYR A 13 -2.860 -4.281 -6.986 1.00 0.00 C ATOM 179 CG TYR A 13 -3.528 -2.925 -6.750 1.00 0.00 C ATOM 180 CD1 TYR A 13 -4.618 -2.830 -5.908 1.00 0.00 C ATOM 181 CD2 TYR A 13 -3.041 -1.797 -7.378 1.00 0.00 C ATOM 182 CE1 TYR A 13 -5.247 -1.553 -5.686 1.00 0.00 C ATOM 183 CE2 TYR A 13 -3.670 -0.521 -7.156 1.00 0.00 C ATOM 184 CZ TYR A 13 -4.741 -0.462 -6.321 1.00 0.00 C ATOM 185 OH TYR A 13 -5.335 0.744 -6.111 1.00 0.00 O ATOM 0 H TYR A 13 -5.055 -5.983 -6.597 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.684 -4.816 -8.946 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.732 -4.783 -6.027 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.863 -4.117 -7.396 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.999 -3.713 -5.416 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.188 -1.871 -8.036 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -6.101 -1.464 -5.030 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.299 0.369 -7.642 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.868 1.433 -6.628 1.00 0.00 H new ATOM 195 N GLY A 14 -2.393 -6.871 -9.143 1.00 0.00 N ATOM 196 CA GLY A 14 -1.700 -8.134 -9.335 1.00 0.00 C ATOM 197 C GLY A 14 -0.189 -7.961 -9.170 1.00 0.00 C ATOM 198 O GLY A 14 0.591 -8.754 -9.695 1.00 0.00 O ATOM 0 H GLY A 14 -2.412 -6.266 -9.964 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -2.066 -8.867 -8.616 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -1.918 -8.525 -10.329 1.00 0.00 H new ATOM 202 N ASP A 15 0.179 -6.919 -8.438 1.00 0.00 N ATOM 203 CA ASP A 15 1.583 -6.632 -8.198 1.00 0.00 C ATOM 204 C ASP A 15 1.718 -5.807 -6.916 1.00 0.00 C ATOM 205 O ASP A 15 0.884 -4.946 -6.637 1.00 0.00 O ATOM 206 CB ASP A 15 2.184 -5.821 -9.348 1.00 0.00 C ATOM 207 CG ASP A 15 1.686 -6.208 -10.742 1.00 0.00 C ATOM 208 OD1 ASP A 15 0.638 -5.657 -11.143 1.00 0.00 O ATOM 209 OD2 ASP A 15 2.365 -7.046 -11.374 1.00 0.00 O ATOM 0 H ASP A 15 -0.471 -6.264 -8.004 1.00 0.00 H new ATOM 0 HA ASP A 15 2.112 -7.581 -8.112 1.00 0.00 H new ATOM 0 HB2 ASP A 15 1.967 -4.766 -9.181 1.00 0.00 H new ATOM 0 HB3 ASP A 15 3.268 -5.931 -9.322 1.00 0.00 H new ATOM 214 N SER A 16 2.774 -6.099 -6.171 1.00 0.00 N ATOM 215 CA SER A 16 3.028 -5.395 -4.926 1.00 0.00 C ATOM 216 C SER A 16 3.721 -4.061 -5.211 1.00 0.00 C ATOM 217 O SER A 16 3.488 -3.076 -4.512 1.00 0.00 O ATOM 218 CB SER A 16 3.880 -6.243 -3.979 1.00 0.00 C ATOM 219 OG SER A 16 5.189 -6.468 -4.494 1.00 0.00 O ATOM 0 H SER A 16 3.463 -6.813 -6.406 1.00 0.00 H new ATOM 0 HA SER A 16 2.071 -5.204 -4.440 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.952 -5.745 -3.012 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.388 -7.201 -3.809 1.00 0.00 H new ATOM 0 HG SER A 16 5.701 -7.011 -3.859 1.00 0.00 H new ATOM 225 N ASN A 17 4.557 -4.072 -6.239 1.00 0.00 N ATOM 226 CA ASN A 17 5.284 -2.875 -6.625 1.00 0.00 C ATOM 227 C ASN A 17 4.292 -1.812 -7.102 1.00 0.00 C ATOM 228 O ASN A 17 4.334 -0.670 -6.648 1.00 0.00 O ATOM 229 CB ASN A 17 6.254 -3.166 -7.772 1.00 0.00 C ATOM 230 CG ASN A 17 7.685 -2.786 -7.390 1.00 0.00 C ATOM 231 OD1 ASN A 17 7.982 -2.439 -6.258 1.00 0.00 O ATOM 232 ND2 ASN A 17 8.554 -2.871 -8.393 1.00 0.00 N ATOM 0 H ASN A 17 4.747 -4.891 -6.816 1.00 0.00 H new ATOM 0 HA ASN A 17 5.845 -2.527 -5.758 1.00 0.00 H new ATOM 0 HB2 ASN A 17 6.211 -4.224 -8.029 1.00 0.00 H new ATOM 0 HB3 ASN A 17 5.951 -2.610 -8.659 1.00 0.00 H new ATOM 0 HD21 ASN A 17 9.535 -2.639 -8.239 1.00 0.00 H new ATOM 0 HD22 ASN A 17 8.239 -3.168 -9.317 1.00 0.00 H new ATOM 239 N THR A 18 3.422 -2.227 -8.012 1.00 0.00 N ATOM 240 CA THR A 18 2.421 -1.324 -8.555 1.00 0.00 C ATOM 241 C THR A 18 1.422 -0.919 -7.469 1.00 0.00 C ATOM 242 O THR A 18 0.903 0.195 -7.483 1.00 0.00 O ATOM 243 CB THR A 18 1.768 -2.011 -9.756 1.00 0.00 C ATOM 244 OG1 THR A 18 1.262 -0.934 -10.540 1.00 0.00 O ATOM 245 CG2 THR A 18 0.520 -2.807 -9.368 1.00 0.00 C ATOM 0 H THR A 18 3.390 -3.175 -8.386 1.00 0.00 H new ATOM 0 HA THR A 18 2.872 -0.394 -8.900 1.00 0.00 H new ATOM 0 HB THR A 18 2.490 -2.676 -10.230 1.00 0.00 H new ATOM 0 HG1 THR A 18 0.823 -1.290 -11.341 1.00 0.00 H new ATOM 0 HG21 THR A 18 0.096 -3.274 -10.257 1.00 0.00 H new ATOM 0 HG22 THR A 18 0.790 -3.578 -8.646 1.00 0.00 H new ATOM 0 HG23 THR A 18 -0.216 -2.136 -8.924 1.00 0.00 H new ATOM 253 N ALA A 19 1.184 -1.847 -6.554 1.00 0.00 N ATOM 254 CA ALA A 19 0.257 -1.601 -5.463 1.00 0.00 C ATOM 255 C ALA A 19 0.766 -0.430 -4.620 1.00 0.00 C ATOM 256 O ALA A 19 0.092 0.592 -4.499 1.00 0.00 O ATOM 257 CB ALA A 19 0.085 -2.880 -4.640 1.00 0.00 C ATOM 0 H ALA A 19 1.617 -2.770 -6.546 1.00 0.00 H new ATOM 0 HA ALA A 19 -0.725 -1.327 -5.849 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -0.611 -2.695 -3.821 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -0.307 -3.673 -5.277 1.00 0.00 H new ATOM 0 HB3 ALA A 19 1.050 -3.184 -4.234 1.00 0.00 H new ATOM 263 N TRP A 20 1.953 -0.617 -4.061 1.00 0.00 N ATOM 264 CA TRP A 20 2.560 0.411 -3.233 1.00 0.00 C ATOM 265 C TRP A 20 2.633 1.699 -4.057 1.00 0.00 C ATOM 266 O TRP A 20 2.233 2.763 -3.587 1.00 0.00 O ATOM 267 CB TRP A 20 3.925 -0.042 -2.711 1.00 0.00 C ATOM 268 CG TRP A 20 4.693 1.044 -1.954 1.00 0.00 C ATOM 269 CD1 TRP A 20 5.184 2.194 -2.434 1.00 0.00 C ATOM 270 CD2 TRP A 20 5.040 1.034 -0.553 1.00 0.00 C ATOM 271 NE1 TRP A 20 5.820 2.923 -1.450 1.00 0.00 N ATOM 272 CE2 TRP A 20 5.729 2.195 -0.270 1.00 0.00 C ATOM 273 CE3 TRP A 20 4.780 0.075 0.442 1.00 0.00 C ATOM 274 CZ2 TRP A 20 6.215 2.506 1.006 1.00 0.00 C ATOM 275 CZ3 TRP A 20 5.272 0.401 1.711 1.00 0.00 C ATOM 276 CH2 TRP A 20 5.968 1.566 2.013 1.00 0.00 C ATOM 0 H TRP A 20 2.510 -1.465 -4.165 1.00 0.00 H new ATOM 0 HA TRP A 20 1.956 0.599 -2.345 1.00 0.00 H new ATOM 0 HB2 TRP A 20 3.785 -0.899 -2.053 1.00 0.00 H new ATOM 0 HB3 TRP A 20 4.530 -0.381 -3.552 1.00 0.00 H new ATOM 0 HD1 TRP A 20 5.093 2.511 -3.462 1.00 0.00 H new ATOM 0 HE1 TRP A 20 6.273 3.829 -1.567 1.00 0.00 H new ATOM 0 HE3 TRP A 20 4.243 -0.841 0.243 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 6.752 3.422 1.202 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 5.099 -0.302 2.512 1.00 0.00 H new ATOM 0 HH2 TRP A 20 6.316 1.745 3.020 1.00 0.00 H new ATOM 287 N THR A 21 3.145 1.559 -5.270 1.00 0.00 N ATOM 288 CA THR A 21 3.275 2.698 -6.163 1.00 0.00 C ATOM 289 C THR A 21 1.925 3.398 -6.334 1.00 0.00 C ATOM 290 O THR A 21 1.771 4.558 -5.955 1.00 0.00 O ATOM 291 CB THR A 21 3.872 2.201 -7.481 1.00 0.00 C ATOM 292 OG1 THR A 21 5.269 2.451 -7.346 1.00 0.00 O ATOM 293 CG2 THR A 21 3.453 3.060 -8.675 1.00 0.00 C ATOM 0 H THR A 21 3.475 0.674 -5.656 1.00 0.00 H new ATOM 0 HA THR A 21 3.946 3.450 -5.749 1.00 0.00 H new ATOM 0 HB THR A 21 3.565 1.169 -7.652 1.00 0.00 H new ATOM 0 HG1 THR A 21 5.734 2.157 -8.157 1.00 0.00 H new ATOM 0 HG21 THR A 21 3.904 2.664 -9.585 1.00 0.00 H new ATOM 0 HG22 THR A 21 2.367 3.044 -8.772 1.00 0.00 H new ATOM 0 HG23 THR A 21 3.788 4.086 -8.521 1.00 0.00 H new ATOM 301 N THR A 22 0.982 2.664 -6.905 1.00 0.00 N ATOM 302 CA THR A 22 -0.350 3.200 -7.131 1.00 0.00 C ATOM 303 C THR A 22 -0.941 3.729 -5.823 1.00 0.00 C ATOM 304 O THR A 22 -1.876 4.528 -5.838 1.00 0.00 O ATOM 305 CB THR A 22 -1.196 2.104 -7.781 1.00 0.00 C ATOM 306 OG1 THR A 22 -0.544 1.851 -9.023 1.00 0.00 O ATOM 307 CG2 THR A 22 -2.586 2.600 -8.186 1.00 0.00 C ATOM 0 H THR A 22 1.113 1.702 -7.218 1.00 0.00 H new ATOM 0 HA THR A 22 -0.323 4.054 -7.807 1.00 0.00 H new ATOM 0 HB THR A 22 -1.295 1.266 -7.091 1.00 0.00 H new ATOM 0 HG1 THR A 22 0.171 1.195 -8.889 1.00 0.00 H new ATOM 0 HG21 THR A 22 -3.145 1.783 -8.642 1.00 0.00 H new ATOM 0 HG22 THR A 22 -3.117 2.955 -7.303 1.00 0.00 H new ATOM 0 HG23 THR A 22 -2.487 3.416 -8.902 1.00 0.00 H new ATOM 315 N CYS A 23 -0.371 3.261 -4.722 1.00 0.00 N ATOM 316 CA CYS A 23 -0.830 3.677 -3.408 1.00 0.00 C ATOM 317 C CYS A 23 -0.184 5.025 -3.078 1.00 0.00 C ATOM 318 O CYS A 23 -0.855 5.938 -2.600 1.00 0.00 O ATOM 319 CB CYS A 23 -0.525 2.622 -2.342 1.00 0.00 C ATOM 320 SG CYS A 23 -1.985 1.701 -1.735 1.00 0.00 S ATOM 0 H CYS A 23 0.404 2.598 -4.713 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.914 3.787 -3.417 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.192 1.910 -2.750 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.043 3.110 -1.495 1.00 0.00 H new ATOM 325 N THR A 24 1.111 5.106 -3.346 1.00 0.00 N ATOM 326 CA THR A 24 1.854 6.326 -3.083 1.00 0.00 C ATOM 327 C THR A 24 1.711 7.300 -4.254 1.00 0.00 C ATOM 328 O THR A 24 2.672 7.546 -4.983 1.00 0.00 O ATOM 329 CB THR A 24 3.305 5.941 -2.786 1.00 0.00 C ATOM 330 OG1 THR A 24 3.579 4.886 -3.704 1.00 0.00 O ATOM 331 CG2 THR A 24 3.469 5.291 -1.411 1.00 0.00 C ATOM 0 H THR A 24 1.664 4.346 -3.743 1.00 0.00 H new ATOM 0 HA THR A 24 1.458 6.851 -2.214 1.00 0.00 H new ATOM 0 HB THR A 24 3.935 6.828 -2.845 1.00 0.00 H new ATOM 0 HG1 THR A 24 3.268 4.036 -3.328 1.00 0.00 H new ATOM 0 HG21 THR A 24 4.517 5.038 -1.251 1.00 0.00 H new ATOM 0 HG22 THR A 24 3.142 5.987 -0.638 1.00 0.00 H new ATOM 0 HG23 THR A 24 2.865 4.385 -1.363 1.00 0.00 H new ATOM 339 N THR A 25 0.505 7.828 -4.399 1.00 0.00 N ATOM 340 CA THR A 25 0.224 8.770 -5.470 1.00 0.00 C ATOM 341 C THR A 25 -0.817 9.796 -5.018 1.00 0.00 C ATOM 342 O THR A 25 -1.540 9.567 -4.049 1.00 0.00 O ATOM 343 CB THR A 25 -0.206 7.971 -6.701 1.00 0.00 C ATOM 344 OG1 THR A 25 -1.031 6.936 -6.174 1.00 0.00 O ATOM 345 CG2 THR A 25 0.961 7.222 -7.350 1.00 0.00 C ATOM 0 H THR A 25 -0.289 7.622 -3.793 1.00 0.00 H new ATOM 0 HA THR A 25 1.111 9.347 -5.732 1.00 0.00 H new ATOM 0 HB THR A 25 -0.657 8.644 -7.430 1.00 0.00 H new ATOM 0 HG1 THR A 25 -0.989 6.153 -6.762 1.00 0.00 H new ATOM 0 HG21 THR A 25 0.601 6.671 -8.219 1.00 0.00 H new ATOM 0 HG22 THR A 25 1.723 7.936 -7.663 1.00 0.00 H new ATOM 0 HG23 THR A 25 1.391 6.525 -6.631 1.00 0.00 H new ATOM 353 N PRO A 26 -0.861 10.935 -5.760 1.00 0.00 N ATOM 354 CA PRO A 26 -1.802 11.997 -5.445 1.00 0.00 C ATOM 355 C PRO A 26 -3.220 11.619 -5.877 1.00 0.00 C ATOM 356 O PRO A 26 -3.464 11.349 -7.052 1.00 0.00 O ATOM 357 CB PRO A 26 -1.268 13.222 -6.169 1.00 0.00 C ATOM 358 CG PRO A 26 -0.316 12.697 -7.231 1.00 0.00 C ATOM 359 CD PRO A 26 -0.021 11.240 -6.914 1.00 0.00 C ATOM 0 HA PRO A 26 -1.881 12.186 -4.374 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -2.079 13.794 -6.620 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -0.753 13.890 -5.479 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -0.761 12.789 -8.222 1.00 0.00 H new ATOM 0 HG3 PRO A 26 0.605 13.280 -7.240 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -0.260 10.595 -7.759 1.00 0.00 H new ATOM 0 HD3 PRO A 26 1.034 11.090 -6.686 1.00 0.00 H new ATOM 367 N GLY A 27 -4.119 11.611 -4.903 1.00 0.00 N ATOM 368 CA GLY A 27 -5.506 11.271 -5.168 1.00 0.00 C ATOM 369 C GLY A 27 -6.362 11.439 -3.911 1.00 0.00 C ATOM 370 O GLY A 27 -5.925 12.048 -2.935 1.00 0.00 O ATOM 0 H GLY A 27 -3.913 11.835 -3.929 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -5.894 11.906 -5.964 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -5.571 10.242 -5.521 1.00 0.00 H new ATOM 374 N GLN A 28 -7.565 10.889 -3.974 1.00 0.00 N ATOM 375 CA GLN A 28 -8.486 10.970 -2.853 1.00 0.00 C ATOM 376 C GLN A 28 -8.192 9.859 -1.843 1.00 0.00 C ATOM 377 O GLN A 28 -8.365 10.047 -0.640 1.00 0.00 O ATOM 378 CB GLN A 28 -9.938 10.908 -3.330 1.00 0.00 C ATOM 379 CG GLN A 28 -10.595 12.288 -3.268 1.00 0.00 C ATOM 380 CD GLN A 28 -12.064 12.216 -3.691 1.00 0.00 C ATOM 381 OE1 GLN A 28 -12.457 12.687 -4.746 1.00 0.00 O ATOM 382 NE2 GLN A 28 -12.850 11.602 -2.812 1.00 0.00 N ATOM 0 H GLN A 28 -7.924 10.385 -4.785 1.00 0.00 H new ATOM 0 HA GLN A 28 -8.342 11.931 -2.359 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -9.973 10.530 -4.352 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -10.498 10.207 -2.712 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -10.524 12.683 -2.255 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -10.059 12.979 -3.918 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -12.456 11.230 -1.948 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -13.847 11.502 -3.002 1.00 0.00 H new ATOM 391 N THR A 29 -7.753 8.725 -2.370 1.00 0.00 N ATOM 392 CA THR A 29 -7.434 7.583 -1.530 1.00 0.00 C ATOM 393 C THR A 29 -5.936 7.277 -1.593 1.00 0.00 C ATOM 394 O THR A 29 -5.542 6.125 -1.767 1.00 0.00 O ATOM 395 CB THR A 29 -8.313 6.411 -1.971 1.00 0.00 C ATOM 396 OG1 THR A 29 -8.014 6.255 -3.356 1.00 0.00 O ATOM 397 CG2 THR A 29 -9.804 6.757 -1.949 1.00 0.00 C ATOM 0 H THR A 29 -7.611 8.573 -3.369 1.00 0.00 H new ATOM 0 HA THR A 29 -7.648 7.791 -0.482 1.00 0.00 H new ATOM 0 HB THR A 29 -8.129 5.555 -1.322 1.00 0.00 H new ATOM 0 HG1 THR A 29 -8.540 5.514 -3.723 1.00 0.00 H new ATOM 0 HG21 THR A 29 -10.383 5.891 -2.270 1.00 0.00 H new ATOM 0 HG22 THR A 29 -10.098 7.035 -0.937 1.00 0.00 H new ATOM 0 HG23 THR A 29 -9.994 7.591 -2.624 1.00 0.00 H new ATOM 405 N CYS A 30 -5.143 8.328 -1.449 1.00 0.00 N ATOM 406 CA CYS A 30 -3.698 8.186 -1.487 1.00 0.00 C ATOM 407 C CYS A 30 -3.257 7.419 -0.239 1.00 0.00 C ATOM 408 O CYS A 30 -2.534 6.429 -0.337 1.00 0.00 O ATOM 409 CB CYS A 30 -2.998 9.542 -1.600 1.00 0.00 C ATOM 410 SG CYS A 30 -1.204 9.512 -1.245 1.00 0.00 S ATOM 0 H CYS A 30 -5.474 9.282 -1.306 1.00 0.00 H new ATOM 0 HA CYS A 30 -3.409 7.627 -2.377 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -3.148 9.930 -2.608 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -3.478 10.241 -0.915 1.00 0.00 H new ATOM 415 N TYR A 31 -3.711 7.906 0.907 1.00 0.00 N ATOM 416 CA TYR A 31 -3.373 7.278 2.173 1.00 0.00 C ATOM 417 C TYR A 31 -4.384 6.187 2.531 1.00 0.00 C ATOM 418 O TYR A 31 -4.107 5.332 3.371 1.00 0.00 O ATOM 419 CB TYR A 31 -3.444 8.387 3.225 1.00 0.00 C ATOM 420 CG TYR A 31 -3.305 7.888 4.665 1.00 0.00 C ATOM 421 CD1 TYR A 31 -4.399 7.361 5.321 1.00 0.00 C ATOM 422 CD2 TYR A 31 -2.086 7.966 5.308 1.00 0.00 C ATOM 423 CE1 TYR A 31 -4.269 6.892 6.676 1.00 0.00 C ATOM 424 CE2 TYR A 31 -1.956 7.497 6.663 1.00 0.00 C ATOM 425 CZ TYR A 31 -3.053 6.983 7.280 1.00 0.00 C ATOM 426 OH TYR A 31 -2.930 6.540 8.560 1.00 0.00 O ATOM 0 H TYR A 31 -4.310 8.728 0.985 1.00 0.00 H new ATOM 0 HA TYR A 31 -2.389 6.813 2.120 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -2.657 9.114 3.026 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -4.395 8.911 3.123 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -5.353 7.300 4.818 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -1.230 8.379 4.795 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -5.117 6.478 7.201 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -1.008 7.552 7.178 1.00 0.00 H new ATOM 0 HH TYR A 31 -2.691 5.590 8.556 1.00 0.00 H new ATOM 436 N THR A 32 -5.534 6.251 1.876 1.00 0.00 N ATOM 437 CA THR A 32 -6.586 5.279 2.115 1.00 0.00 C ATOM 438 C THR A 32 -6.213 3.927 1.504 1.00 0.00 C ATOM 439 O THR A 32 -6.458 2.882 2.104 1.00 0.00 O ATOM 440 CB THR A 32 -7.894 5.853 1.566 1.00 0.00 C ATOM 441 OG1 THR A 32 -8.177 6.955 2.425 1.00 0.00 O ATOM 442 CG2 THR A 32 -9.080 4.908 1.769 1.00 0.00 C ATOM 0 H THR A 32 -5.760 6.961 1.180 1.00 0.00 H new ATOM 0 HA THR A 32 -6.717 5.093 3.181 1.00 0.00 H new ATOM 0 HB THR A 32 -7.778 6.066 0.503 1.00 0.00 H new ATOM 0 HG1 THR A 32 -9.009 7.387 2.140 1.00 0.00 H new ATOM 0 HG21 THR A 32 -9.982 5.364 1.362 1.00 0.00 H new ATOM 0 HG22 THR A 32 -8.886 3.966 1.256 1.00 0.00 H new ATOM 0 HG23 THR A 32 -9.217 4.720 2.834 1.00 0.00 H new ATOM 450 N CYS A 33 -5.625 3.992 0.319 1.00 0.00 N ATOM 451 CA CYS A 33 -5.215 2.786 -0.380 1.00 0.00 C ATOM 452 C CYS A 33 -4.042 2.164 0.382 1.00 0.00 C ATOM 453 O CYS A 33 -3.774 0.971 0.250 1.00 0.00 O ATOM 454 CB CYS A 33 -4.859 3.071 -1.840 1.00 0.00 C ATOM 455 SG CYS A 33 -3.643 1.917 -2.574 1.00 0.00 S ATOM 0 H CYS A 33 -5.423 4.861 -0.175 1.00 0.00 H new ATOM 0 HA CYS A 33 -6.045 2.080 -0.408 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -5.772 3.040 -2.434 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -4.466 4.085 -1.912 1.00 0.00 H new ATOM 460 N CYS A 34 -3.375 3.001 1.163 1.00 0.00 N ATOM 461 CA CYS A 34 -2.238 2.549 1.946 1.00 0.00 C ATOM 462 C CYS A 34 -2.750 1.608 3.038 1.00 0.00 C ATOM 463 O CYS A 34 -1.961 0.966 3.730 1.00 0.00 O ATOM 464 CB CYS A 34 -1.450 3.724 2.529 1.00 0.00 C ATOM 465 SG CYS A 34 -0.409 4.623 1.322 1.00 0.00 S ATOM 0 H CYS A 34 -3.600 3.990 1.270 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.541 2.012 1.303 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.152 4.427 2.977 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.813 3.353 3.332 1.00 0.00 H new ATOM 470 N SER A 35 -4.069 1.555 3.159 1.00 0.00 N ATOM 471 CA SER A 35 -4.696 0.703 4.155 1.00 0.00 C ATOM 472 C SER A 35 -5.528 -0.381 3.467 1.00 0.00 C ATOM 473 O SER A 35 -6.171 -1.191 4.133 1.00 0.00 O ATOM 474 CB SER A 35 -5.572 1.521 5.106 1.00 0.00 C ATOM 475 OG SER A 35 -6.254 0.695 6.046 1.00 0.00 O ATOM 0 H SER A 35 -4.720 2.089 2.583 1.00 0.00 H new ATOM 0 HA SER A 35 -3.910 0.230 4.744 1.00 0.00 H new ATOM 0 HB2 SER A 35 -4.953 2.242 5.639 1.00 0.00 H new ATOM 0 HB3 SER A 35 -6.300 2.091 4.529 1.00 0.00 H new ATOM 0 HG SER A 35 -6.502 -0.151 5.618 1.00 0.00 H new ATOM 481 N SER A 36 -5.489 -0.361 2.143 1.00 0.00 N ATOM 482 CA SER A 36 -6.231 -1.332 1.357 1.00 0.00 C ATOM 483 C SER A 36 -5.270 -2.348 0.737 1.00 0.00 C ATOM 484 O SER A 36 -5.524 -3.551 0.775 1.00 0.00 O ATOM 485 CB SER A 36 -7.054 -0.644 0.266 1.00 0.00 C ATOM 486 OG SER A 36 -6.330 -0.528 -0.955 1.00 0.00 O ATOM 0 H SER A 36 -4.955 0.313 1.594 1.00 0.00 H new ATOM 0 HA SER A 36 -6.921 -1.853 2.020 1.00 0.00 H new ATOM 0 HB2 SER A 36 -7.970 -1.209 0.092 1.00 0.00 H new ATOM 0 HB3 SER A 36 -7.351 0.348 0.607 1.00 0.00 H new ATOM 0 HG SER A 36 -6.890 -0.085 -1.626 1.00 0.00 H new ATOM 492 N CYS A 37 -4.187 -1.826 0.180 1.00 0.00 N ATOM 493 CA CYS A 37 -3.187 -2.673 -0.448 1.00 0.00 C ATOM 494 C CYS A 37 -2.101 -2.980 0.585 1.00 0.00 C ATOM 495 O CYS A 37 -0.945 -3.205 0.228 1.00 0.00 O ATOM 496 CB CYS A 37 -2.609 -2.026 -1.709 1.00 0.00 C ATOM 497 SG CYS A 37 -3.299 -2.661 -3.281 1.00 0.00 S ATOM 0 H CYS A 37 -3.980 -0.828 0.150 1.00 0.00 H new ATOM 0 HA CYS A 37 -3.649 -3.604 -0.776 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -2.781 -0.951 -1.661 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -1.529 -2.176 -1.715 1.00 0.00 H new ATOM 502 N PHE A 38 -2.510 -2.978 1.845 1.00 0.00 N ATOM 503 CA PHE A 38 -1.586 -3.254 2.932 1.00 0.00 C ATOM 504 C PHE A 38 -2.334 -3.717 4.184 1.00 0.00 C ATOM 505 O PHE A 38 -3.558 -3.616 4.253 1.00 0.00 O ATOM 506 CB PHE A 38 -0.858 -1.944 3.243 1.00 0.00 C ATOM 507 CG PHE A 38 0.104 -1.491 2.143 1.00 0.00 C ATOM 508 CD1 PHE A 38 1.031 -2.356 1.651 1.00 0.00 C ATOM 509 CD2 PHE A 38 0.032 -0.222 1.658 1.00 0.00 C ATOM 510 CE1 PHE A 38 1.924 -1.935 0.631 1.00 0.00 C ATOM 511 CE2 PHE A 38 0.925 0.199 0.637 1.00 0.00 C ATOM 512 CZ PHE A 38 1.852 -0.666 0.145 1.00 0.00 C ATOM 0 H PHE A 38 -3.469 -2.790 2.138 1.00 0.00 H new ATOM 0 HA PHE A 38 -0.895 -4.045 2.641 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -1.597 -1.160 3.411 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -0.301 -2.061 4.173 1.00 0.00 H new ATOM 0 HD1 PHE A 38 1.088 -3.363 2.036 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -0.704 0.465 2.049 1.00 0.00 H new ATOM 0 HE1 PHE A 38 2.660 -2.622 0.241 1.00 0.00 H new ATOM 0 HE2 PHE A 38 0.868 1.206 0.251 1.00 0.00 H new ATOM 0 HZ PHE A 38 2.531 -0.346 -0.631 1.00 0.00 H new ATOM 522 N ASP A 39 -1.567 -4.216 5.142 1.00 0.00 N ATOM 523 CA ASP A 39 -2.142 -4.695 6.388 1.00 0.00 C ATOM 524 C ASP A 39 -1.738 -3.756 7.526 1.00 0.00 C ATOM 525 O ASP A 39 -2.272 -2.655 7.646 1.00 0.00 O ATOM 526 CB ASP A 39 -1.630 -6.096 6.727 1.00 0.00 C ATOM 527 CG ASP A 39 -2.054 -6.625 8.099 1.00 0.00 C ATOM 528 OD1 ASP A 39 -3.279 -6.648 8.344 1.00 0.00 O ATOM 529 OD2 ASP A 39 -1.143 -6.994 8.871 1.00 0.00 O ATOM 0 H ASP A 39 -0.552 -4.299 5.081 1.00 0.00 H new ATOM 0 HA ASP A 39 -3.225 -4.725 6.270 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -1.981 -6.789 5.963 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -0.541 -6.091 6.677 1.00 0.00 H new ATOM 534 N VAL A 40 -0.797 -4.225 8.332 1.00 0.00 N ATOM 535 CA VAL A 40 -0.315 -3.441 9.456 1.00 0.00 C ATOM 536 C VAL A 40 0.926 -2.654 9.029 1.00 0.00 C ATOM 537 O VAL A 40 0.971 -1.433 9.173 1.00 0.00 O ATOM 538 CB VAL A 40 -0.060 -4.352 10.659 1.00 0.00 C ATOM 539 CG1 VAL A 40 1.126 -5.283 10.400 1.00 0.00 C ATOM 540 CG2 VAL A 40 0.154 -3.531 11.932 1.00 0.00 C ATOM 0 H VAL A 40 -0.355 -5.139 8.229 1.00 0.00 H new ATOM 0 HA VAL A 40 -1.068 -2.717 9.767 1.00 0.00 H new ATOM 0 HB VAL A 40 -0.945 -4.971 10.805 1.00 0.00 H new ATOM 0 HG11 VAL A 40 1.286 -5.920 11.270 1.00 0.00 H new ATOM 0 HG12 VAL A 40 0.917 -5.905 9.529 1.00 0.00 H new ATOM 0 HG13 VAL A 40 2.021 -4.689 10.216 1.00 0.00 H new ATOM 0 HG21 VAL A 40 0.333 -4.202 12.772 1.00 0.00 H new ATOM 0 HG22 VAL A 40 1.015 -2.875 11.802 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -0.733 -2.930 12.131 1.00 0.00 H new ATOM 550 N VAL A 41 1.902 -3.385 8.512 1.00 0.00 N ATOM 551 CA VAL A 41 3.140 -2.771 8.062 1.00 0.00 C ATOM 552 C VAL A 41 2.875 -1.980 6.780 1.00 0.00 C ATOM 553 O VAL A 41 3.035 -0.760 6.755 1.00 0.00 O ATOM 554 CB VAL A 41 4.223 -3.839 7.894 1.00 0.00 C ATOM 555 CG1 VAL A 41 5.557 -3.207 7.492 1.00 0.00 C ATOM 556 CG2 VAL A 41 4.372 -4.674 9.167 1.00 0.00 C ATOM 0 H VAL A 41 1.861 -4.397 8.394 1.00 0.00 H new ATOM 0 HA VAL A 41 3.510 -2.067 8.807 1.00 0.00 H new ATOM 0 HB VAL A 41 3.914 -4.507 7.091 1.00 0.00 H new ATOM 0 HG11 VAL A 41 6.310 -3.987 7.379 1.00 0.00 H new ATOM 0 HG12 VAL A 41 5.439 -2.677 6.547 1.00 0.00 H new ATOM 0 HG13 VAL A 41 5.874 -2.506 8.264 1.00 0.00 H new ATOM 0 HG21 VAL A 41 5.148 -5.425 9.021 1.00 0.00 H new ATOM 0 HG22 VAL A 41 4.648 -4.025 9.998 1.00 0.00 H new ATOM 0 HG23 VAL A 41 3.426 -5.168 9.391 1.00 0.00 H new ATOM 566 N GLY A 42 2.476 -2.706 5.746 1.00 0.00 N ATOM 567 CA GLY A 42 2.188 -2.087 4.464 1.00 0.00 C ATOM 568 C GLY A 42 1.540 -0.714 4.650 1.00 0.00 C ATOM 569 O GLY A 42 1.747 0.190 3.842 1.00 0.00 O ATOM 0 H GLY A 42 2.345 -3.717 5.770 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.110 -1.983 3.891 1.00 0.00 H new ATOM 0 HA3 GLY A 42 1.525 -2.731 3.886 1.00 0.00 H new ATOM 573 N GLU A 43 0.769 -0.600 5.722 1.00 0.00 N ATOM 574 CA GLU A 43 0.089 0.648 6.025 1.00 0.00 C ATOM 575 C GLU A 43 1.055 1.631 6.689 1.00 0.00 C ATOM 576 O GLU A 43 1.226 2.754 6.217 1.00 0.00 O ATOM 577 CB GLU A 43 -1.137 0.404 6.907 1.00 0.00 C ATOM 578 CG GLU A 43 -2.233 1.433 6.620 1.00 0.00 C ATOM 579 CD GLU A 43 -2.363 2.431 7.772 1.00 0.00 C ATOM 580 OE1 GLU A 43 -2.065 2.021 8.915 1.00 0.00 O ATOM 581 OE2 GLU A 43 -2.757 3.582 7.484 1.00 0.00 O ATOM 0 H GLU A 43 0.600 -1.351 6.391 1.00 0.00 H new ATOM 0 HA GLU A 43 -0.259 1.086 5.089 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -1.522 -0.601 6.731 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -0.850 0.456 7.957 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -2.004 1.966 5.697 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -3.184 0.923 6.467 1.00 0.00 H new ATOM 588 N GLN A 44 1.662 1.173 7.774 1.00 0.00 N ATOM 589 CA GLN A 44 2.607 1.998 8.508 1.00 0.00 C ATOM 590 C GLN A 44 3.831 2.302 7.641 1.00 0.00 C ATOM 591 O GLN A 44 4.562 3.254 7.906 1.00 0.00 O ATOM 592 CB GLN A 44 3.017 1.326 9.820 1.00 0.00 C ATOM 593 CG GLN A 44 4.120 0.293 9.585 1.00 0.00 C ATOM 594 CD GLN A 44 5.483 0.836 10.021 1.00 0.00 C ATOM 595 OE1 GLN A 44 5.751 2.025 9.969 1.00 0.00 O ATOM 596 NE2 GLN A 44 6.325 -0.098 10.453 1.00 0.00 N ATOM 0 H GLN A 44 1.518 0.241 8.163 1.00 0.00 H new ATOM 0 HA GLN A 44 2.120 2.941 8.758 1.00 0.00 H new ATOM 0 HB2 GLN A 44 3.365 2.080 10.526 1.00 0.00 H new ATOM 0 HB3 GLN A 44 2.151 0.842 10.271 1.00 0.00 H new ATOM 0 HG2 GLN A 44 3.894 -0.618 10.139 1.00 0.00 H new ATOM 0 HG3 GLN A 44 4.153 0.024 8.529 1.00 0.00 H new ATOM 0 HE21 GLN A 44 6.036 -1.076 10.470 1.00 0.00 H new ATOM 0 HE22 GLN A 44 7.260 0.164 10.767 1.00 0.00 H new ATOM 605 N ALA A 45 4.015 1.474 6.623 1.00 0.00 N ATOM 606 CA ALA A 45 5.138 1.643 5.716 1.00 0.00 C ATOM 607 C ALA A 45 4.753 2.631 4.613 1.00 0.00 C ATOM 608 O ALA A 45 5.537 3.512 4.263 1.00 0.00 O ATOM 609 CB ALA A 45 5.553 0.280 5.158 1.00 0.00 C ATOM 0 H ALA A 45 3.406 0.685 6.406 1.00 0.00 H new ATOM 0 HA ALA A 45 5.998 2.056 6.243 1.00 0.00 H new ATOM 0 HB1 ALA A 45 6.395 0.406 4.478 1.00 0.00 H new ATOM 0 HB2 ALA A 45 5.845 -0.376 5.979 1.00 0.00 H new ATOM 0 HB3 ALA A 45 4.715 -0.163 4.620 1.00 0.00 H new ATOM 615 N CYS A 46 3.546 2.452 4.097 1.00 0.00 N ATOM 616 CA CYS A 46 3.048 3.317 3.041 1.00 0.00 C ATOM 617 C CYS A 46 2.676 4.666 3.661 1.00 0.00 C ATOM 618 O CYS A 46 2.660 5.686 2.973 1.00 0.00 O ATOM 619 CB CYS A 46 1.868 2.685 2.301 1.00 0.00 C ATOM 620 SG CYS A 46 1.221 3.671 0.902 1.00 0.00 S ATOM 0 H CYS A 46 2.898 1.721 4.390 1.00 0.00 H new ATOM 0 HA CYS A 46 3.825 3.464 2.291 1.00 0.00 H new ATOM 0 HB2 CYS A 46 2.173 1.708 1.928 1.00 0.00 H new ATOM 0 HB3 CYS A 46 1.060 2.516 3.012 1.00 0.00 H new ATOM 625 N GLN A 47 2.386 4.628 4.953 1.00 0.00 N ATOM 626 CA GLN A 47 2.016 5.834 5.673 1.00 0.00 C ATOM 627 C GLN A 47 3.135 6.874 5.578 1.00 0.00 C ATOM 628 O GLN A 47 2.885 8.031 5.244 1.00 0.00 O ATOM 629 CB GLN A 47 1.681 5.521 7.133 1.00 0.00 C ATOM 630 CG GLN A 47 0.179 5.293 7.314 1.00 0.00 C ATOM 631 CD GLN A 47 -0.294 5.810 8.674 1.00 0.00 C ATOM 632 OE1 GLN A 47 -0.982 4.918 9.382 1.00 0.00 O flip ATOM 633 NE2 GLN A 47 -0.051 6.943 9.055 1.00 0.00 N flip ATOM 0 H GLN A 47 2.400 3.780 5.520 1.00 0.00 H new ATOM 0 HA GLN A 47 1.121 6.249 5.210 1.00 0.00 H new ATOM 0 HB2 GLN A 47 2.228 4.634 7.453 1.00 0.00 H new ATOM 0 HB3 GLN A 47 2.007 6.344 7.769 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -0.368 5.799 6.518 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -0.044 4.230 7.228 1.00 0.00 H new ATOM 0 HE21 GLN A 47 0.483 7.577 8.461 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -0.382 7.256 9.968 1.00 0.00 H new ATOM 642 N MET A 48 4.344 6.424 5.878 1.00 0.00 N ATOM 643 CA MET A 48 5.502 7.300 5.831 1.00 0.00 C ATOM 644 C MET A 48 5.772 7.775 4.402 1.00 0.00 C ATOM 645 O MET A 48 6.105 8.939 4.183 1.00 0.00 O ATOM 646 CB MET A 48 6.728 6.555 6.362 1.00 0.00 C ATOM 647 CG MET A 48 6.876 6.751 7.873 1.00 0.00 C ATOM 648 SD MET A 48 8.393 7.621 8.230 1.00 0.00 S ATOM 649 CE MET A 48 8.154 7.960 9.966 1.00 0.00 C ATOM 0 H MET A 48 4.547 5.463 6.155 1.00 0.00 H new ATOM 0 HA MET A 48 5.300 8.173 6.452 1.00 0.00 H new ATOM 0 HB2 MET A 48 6.638 5.492 6.136 1.00 0.00 H new ATOM 0 HB3 MET A 48 7.624 6.914 5.855 1.00 0.00 H new ATOM 0 HG2 MET A 48 6.026 7.312 8.260 1.00 0.00 H new ATOM 0 HG3 MET A 48 6.875 5.784 8.375 1.00 0.00 H new ATOM 0 HE1 MET A 48 9.016 8.503 10.353 1.00 0.00 H new ATOM 0 HE2 MET A 48 7.256 8.563 10.099 1.00 0.00 H new ATOM 0 HE3 MET A 48 8.044 7.021 10.508 1.00 0.00 H new ATOM 659 N SER A 49 5.619 6.849 3.466 1.00 0.00 N ATOM 660 CA SER A 49 5.843 7.159 2.064 1.00 0.00 C ATOM 661 C SER A 49 4.673 7.978 1.516 1.00 0.00 C ATOM 662 O SER A 49 4.819 8.687 0.521 1.00 0.00 O ATOM 663 CB SER A 49 6.028 5.882 1.241 1.00 0.00 C ATOM 664 OG SER A 49 6.090 6.152 -0.157 1.00 0.00 O ATOM 0 H SER A 49 5.343 5.885 3.651 1.00 0.00 H new ATOM 0 HA SER A 49 6.758 7.746 1.985 1.00 0.00 H new ATOM 0 HB2 SER A 49 6.943 5.378 1.554 1.00 0.00 H new ATOM 0 HB3 SER A 49 5.203 5.198 1.442 1.00 0.00 H new ATOM 0 HG SER A 49 6.774 5.585 -0.570 1.00 0.00 H new ATOM 670 N ALA A 50 3.539 7.855 2.189 1.00 0.00 N ATOM 671 CA ALA A 50 2.345 8.576 1.782 1.00 0.00 C ATOM 672 C ALA A 50 2.692 10.051 1.572 1.00 0.00 C ATOM 673 O ALA A 50 2.758 10.819 2.530 1.00 0.00 O ATOM 674 CB ALA A 50 1.247 8.378 2.830 1.00 0.00 C ATOM 0 H ALA A 50 3.421 7.267 3.014 1.00 0.00 H new ATOM 0 HA ALA A 50 1.966 8.189 0.836 1.00 0.00 H new ATOM 0 HB1 ALA A 50 0.351 8.919 2.525 1.00 0.00 H new ATOM 0 HB2 ALA A 50 1.017 7.316 2.920 1.00 0.00 H new ATOM 0 HB3 ALA A 50 1.590 8.758 3.792 1.00 0.00 H new ATOM 680 N GLN A 51 2.904 10.402 0.312 1.00 0.00 N ATOM 681 CA GLN A 51 3.242 11.772 -0.036 1.00 0.00 C ATOM 682 C GLN A 51 2.017 12.495 -0.599 1.00 0.00 C ATOM 683 O GLN A 51 2.065 13.040 -1.700 1.00 0.00 O ATOM 684 CB GLN A 51 4.407 11.814 -1.027 1.00 0.00 C ATOM 685 CG GLN A 51 5.513 12.748 -0.533 1.00 0.00 C ATOM 686 CD GLN A 51 6.153 13.505 -1.699 1.00 0.00 C ATOM 687 OE1 GLN A 51 6.706 12.926 -2.619 1.00 0.00 O ATOM 688 NE2 GLN A 51 6.047 14.828 -1.609 1.00 0.00 N ATOM 0 H GLN A 51 2.848 9.762 -0.480 1.00 0.00 H new ATOM 0 HA GLN A 51 3.559 12.288 0.870 1.00 0.00 H new ATOM 0 HB2 GLN A 51 4.808 10.810 -1.165 1.00 0.00 H new ATOM 0 HB3 GLN A 51 4.049 12.151 -2.000 1.00 0.00 H new ATOM 0 HG2 GLN A 51 5.101 13.458 0.184 1.00 0.00 H new ATOM 0 HG3 GLN A 51 6.274 12.171 -0.008 1.00 0.00 H new ATOM 0 HE21 GLN A 51 5.571 15.248 -0.811 1.00 0.00 H new ATOM 0 HE22 GLN A 51 6.442 15.422 -2.338 1.00 0.00 H new ATOM 697 N CYS A 52 0.947 12.475 0.182 1.00 0.00 N ATOM 698 CA CYS A 52 -0.289 13.122 -0.225 1.00 0.00 C ATOM 699 C CYS A 52 -0.341 14.509 0.420 1.00 0.00 C ATOM 700 O CYS A 52 -1.408 15.111 0.522 1.00 0.00 O ATOM 701 CB CYS A 52 -1.514 12.279 0.136 1.00 0.00 C ATOM 702 SG CYS A 52 -1.151 10.531 0.538 1.00 0.00 S ATOM 0 H CYS A 52 0.910 12.021 1.095 1.00 0.00 H new ATOM 0 HA CYS A 52 -0.308 13.226 -1.310 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -2.014 12.737 0.989 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -2.216 12.307 -0.698 1.00 0.00 H new