USER MOD reduce.3.24.130724 H: found=0, std=0, add=304, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 304 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 13 TYR OH : rot 150:sc= 0.0218 USER MOD Set 1.2: A 23 THR OG1 : rot -159:sc= 0.0196 USER MOD Single : A 6 TYR OH : rot -68:sc= 1.08 USER MOD Single : A 7 THR OG1 : rot 31:sc= -1.13 USER MOD Single : A 8 SER OG : rot -8:sc= -2.61! USER MOD Single : A 10 THR OG1 : rot -97:sc= 1.16 USER MOD Single : A 14 LYS NZ :NH3+ 152:sc= -0.0596 (180deg=-0.372) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 SER OG : rot -100:sc= -0.145 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 SER OG : rot 119:sc= 0.85 USER MOD Single : A 30 ASN : amide:sc= -0.768 X(o=-0.77,f=-1.2) USER MOD Single : A 31 CYS SG : rot 125:sc= 0.963 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 CYS SG : rot -106:sc= -8.54! USER MOD Single : A 38 GLN : amide:sc= -0.904 K(o=-0.9,f=-4.1!) USER MOD Single : A 41 SER OG : rot -81:sc= 0.234 USER MOD Single : A 45 SER OG : rot 130:sc= -2.02! USER MOD Single : A 46 GLN : amide:sc= -0.166 K(o=-0.17,f=-2!) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 51 MET CE :methyl 144:sc= -0.0779 (180deg=-1.87!) USER MOD ----------------------------------------------------------------- ATOM 13 N ILE A 2 6.636 -6.363 -5.659 1.00 0.00 N ATOM 14 CA ILE A 2 5.695 -6.127 -4.578 1.00 0.00 C ATOM 15 C ILE A 2 4.654 -7.248 -4.559 1.00 0.00 C ATOM 16 O ILE A 2 4.195 -7.655 -3.493 1.00 0.00 O ATOM 17 CB ILE A 2 5.089 -4.726 -4.691 1.00 0.00 C ATOM 18 CG1 ILE A 2 3.747 -4.768 -5.425 1.00 0.00 C ATOM 19 CG2 ILE A 2 6.072 -3.754 -5.346 1.00 0.00 C ATOM 20 CD1 ILE A 2 3.128 -3.372 -5.514 1.00 0.00 C ATOM 0 HA ILE A 2 6.207 -6.151 -3.616 1.00 0.00 H new ATOM 0 HB ILE A 2 4.894 -4.355 -3.685 1.00 0.00 H new ATOM 0 HG12 ILE A 2 3.889 -5.171 -6.428 1.00 0.00 H new ATOM 0 HG13 ILE A 2 3.065 -5.440 -4.905 1.00 0.00 H new ATOM 0 HG21 ILE A 2 5.616 -2.766 -5.414 1.00 0.00 H new ATOM 0 HG22 ILE A 2 6.980 -3.694 -4.745 1.00 0.00 H new ATOM 0 HG23 ILE A 2 6.322 -4.108 -6.346 1.00 0.00 H new ATOM 0 HD11 ILE A 2 2.175 -3.429 -6.040 1.00 0.00 H new ATOM 0 HD12 ILE A 2 2.965 -2.982 -4.509 1.00 0.00 H new ATOM 0 HD13 ILE A 2 3.802 -2.709 -6.056 1.00 0.00 H new ATOM 32 N GLU A 3 4.313 -7.715 -5.751 1.00 0.00 N ATOM 33 CA GLU A 3 3.335 -8.781 -5.885 1.00 0.00 C ATOM 34 C GLU A 3 3.773 -10.007 -5.081 1.00 0.00 C ATOM 35 O GLU A 3 2.936 -10.762 -4.589 1.00 0.00 O ATOM 36 CB GLU A 3 3.114 -9.141 -7.356 1.00 0.00 C ATOM 37 CG GLU A 3 4.420 -9.593 -8.012 1.00 0.00 C ATOM 38 CD GLU A 3 4.388 -11.091 -8.321 1.00 0.00 C ATOM 39 OE1 GLU A 3 3.877 -11.435 -9.409 1.00 0.00 O ATOM 40 OE2 GLU A 3 4.876 -11.858 -7.463 1.00 0.00 O ATOM 0 H GLU A 3 4.697 -7.375 -6.633 1.00 0.00 H new ATOM 0 HA GLU A 3 2.385 -8.428 -5.484 1.00 0.00 H new ATOM 0 HB2 GLU A 3 2.371 -9.935 -7.432 1.00 0.00 H new ATOM 0 HB3 GLU A 3 2.715 -8.278 -7.889 1.00 0.00 H new ATOM 0 HG2 GLU A 3 4.582 -9.032 -8.932 1.00 0.00 H new ATOM 0 HG3 GLU A 3 5.258 -9.372 -7.352 1.00 0.00 H new ATOM 47 N ASP A 4 5.083 -10.167 -4.972 1.00 0.00 N ATOM 48 CA ASP A 4 5.642 -11.288 -4.236 1.00 0.00 C ATOM 49 C ASP A 4 5.467 -11.046 -2.735 1.00 0.00 C ATOM 50 O ASP A 4 5.789 -11.910 -1.922 1.00 0.00 O ATOM 51 CB ASP A 4 7.138 -11.442 -4.518 1.00 0.00 C ATOM 52 CG ASP A 4 7.496 -11.699 -5.983 1.00 0.00 C ATOM 53 OD1 ASP A 4 7.185 -12.813 -6.457 1.00 0.00 O ATOM 54 OD2 ASP A 4 8.073 -10.775 -6.596 1.00 0.00 O ATOM 0 H ASP A 4 5.774 -9.539 -5.381 1.00 0.00 H new ATOM 0 HA ASP A 4 5.120 -12.191 -4.552 1.00 0.00 H new ATOM 0 HB2 ASP A 4 7.650 -10.538 -4.188 1.00 0.00 H new ATOM 0 HB3 ASP A 4 7.523 -12.265 -3.916 1.00 0.00 H new ATOM 59 N PHE A 5 4.956 -9.866 -2.415 1.00 0.00 N ATOM 60 CA PHE A 5 4.734 -9.499 -1.027 1.00 0.00 C ATOM 61 C PHE A 5 3.290 -9.042 -0.805 1.00 0.00 C ATOM 62 O PHE A 5 2.987 -8.397 0.198 1.00 0.00 O ATOM 63 CB PHE A 5 5.678 -8.336 -0.715 1.00 0.00 C ATOM 64 CG PHE A 5 7.049 -8.771 -0.194 1.00 0.00 C ATOM 65 CD1 PHE A 5 7.241 -8.962 1.139 1.00 0.00 C ATOM 66 CD2 PHE A 5 8.076 -8.967 -1.063 1.00 0.00 C ATOM 67 CE1 PHE A 5 8.514 -9.365 1.623 1.00 0.00 C ATOM 68 CE2 PHE A 5 9.349 -9.371 -0.580 1.00 0.00 C ATOM 69 CZ PHE A 5 9.541 -9.561 0.753 1.00 0.00 C ATOM 0 H PHE A 5 4.690 -9.152 -3.093 1.00 0.00 H new ATOM 0 HA PHE A 5 4.919 -10.357 -0.381 1.00 0.00 H new ATOM 0 HB2 PHE A 5 5.816 -7.741 -1.618 1.00 0.00 H new ATOM 0 HB3 PHE A 5 5.208 -7.688 0.025 1.00 0.00 H new ATOM 0 HD1 PHE A 5 6.425 -8.807 1.830 1.00 0.00 H new ATOM 0 HD2 PHE A 5 7.924 -8.815 -2.121 1.00 0.00 H new ATOM 0 HE1 PHE A 5 8.666 -9.516 2.681 1.00 0.00 H new ATOM 0 HE2 PHE A 5 10.164 -9.527 -1.271 1.00 0.00 H new ATOM 0 HZ PHE A 5 10.509 -9.868 1.121 1.00 0.00 H new ATOM 79 N TYR A 6 2.439 -9.394 -1.756 1.00 0.00 N ATOM 80 CA TYR A 6 1.035 -9.028 -1.677 1.00 0.00 C ATOM 81 C TYR A 6 0.281 -9.951 -0.717 1.00 0.00 C ATOM 82 O TYR A 6 0.361 -11.172 -0.834 1.00 0.00 O ATOM 83 CB TYR A 6 0.472 -9.210 -3.088 1.00 0.00 C ATOM 84 CG TYR A 6 -0.930 -8.628 -3.278 1.00 0.00 C ATOM 85 CD1 TYR A 6 -1.309 -7.499 -2.581 1.00 0.00 C ATOM 86 CD2 TYR A 6 -1.816 -9.232 -4.148 1.00 0.00 C ATOM 87 CE1 TYR A 6 -2.629 -6.951 -2.760 1.00 0.00 C ATOM 88 CE2 TYR A 6 -3.136 -8.683 -4.327 1.00 0.00 C ATOM 89 CZ TYR A 6 -3.477 -7.570 -3.624 1.00 0.00 C ATOM 90 OH TYR A 6 -4.723 -7.052 -3.793 1.00 0.00 O ATOM 0 H TYR A 6 2.694 -9.929 -2.586 1.00 0.00 H new ATOM 0 HA TYR A 6 0.924 -8.007 -1.311 1.00 0.00 H new ATOM 0 HB2 TYR A 6 1.149 -8.740 -3.802 1.00 0.00 H new ATOM 0 HB3 TYR A 6 0.448 -10.274 -3.324 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -0.616 -7.026 -1.901 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -1.520 -10.115 -4.694 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -2.938 -6.068 -2.220 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -3.839 -9.145 -5.004 1.00 0.00 H new ATOM 0 HH TYR A 6 -5.241 -7.172 -2.970 1.00 0.00 H new ATOM 100 N THR A 7 -0.434 -9.330 0.210 1.00 0.00 N ATOM 101 CA THR A 7 -1.201 -10.080 1.189 1.00 0.00 C ATOM 102 C THR A 7 -2.696 -9.798 1.025 1.00 0.00 C ATOM 103 O THR A 7 -3.223 -8.860 1.621 1.00 0.00 O ATOM 104 CB THR A 7 -0.666 -9.729 2.579 1.00 0.00 C ATOM 105 OG1 THR A 7 -1.233 -8.452 2.857 1.00 0.00 O ATOM 106 CG2 THR A 7 0.843 -9.474 2.578 1.00 0.00 C ATOM 0 H THR A 7 -0.498 -8.316 0.303 1.00 0.00 H new ATOM 0 HA THR A 7 -1.086 -11.154 1.042 1.00 0.00 H new ATOM 0 HB THR A 7 -0.897 -10.538 3.272 1.00 0.00 H new ATOM 0 HG1 THR A 7 -2.102 -8.376 2.411 1.00 0.00 H new ATOM 0 HG21 THR A 7 1.171 -9.229 3.588 1.00 0.00 H new ATOM 0 HG22 THR A 7 1.363 -10.368 2.234 1.00 0.00 H new ATOM 0 HG23 THR A 7 1.071 -8.643 1.911 1.00 0.00 H new ATOM 114 N SER A 8 -3.337 -10.627 0.215 1.00 0.00 N ATOM 115 CA SER A 8 -4.760 -10.479 -0.035 1.00 0.00 C ATOM 116 C SER A 8 -5.554 -10.871 1.212 1.00 0.00 C ATOM 117 O SER A 8 -6.774 -10.718 1.250 1.00 0.00 O ATOM 118 CB SER A 8 -5.200 -11.324 -1.232 1.00 0.00 C ATOM 119 OG SER A 8 -5.898 -10.550 -2.205 1.00 0.00 O ATOM 0 H SER A 8 -2.896 -11.404 -0.277 1.00 0.00 H new ATOM 0 HA SER A 8 -4.959 -9.433 -0.270 1.00 0.00 H new ATOM 0 HB2 SER A 8 -4.325 -11.782 -1.693 1.00 0.00 H new ATOM 0 HB3 SER A 8 -5.841 -12.136 -0.887 1.00 0.00 H new ATOM 0 HG SER A 8 -6.066 -9.652 -1.850 1.00 0.00 H new ATOM 125 N GLU A 9 -4.830 -11.371 2.203 1.00 0.00 N ATOM 126 CA GLU A 9 -5.452 -11.786 3.449 1.00 0.00 C ATOM 127 C GLU A 9 -5.909 -10.564 4.247 1.00 0.00 C ATOM 128 O GLU A 9 -7.013 -10.550 4.789 1.00 0.00 O ATOM 129 CB GLU A 9 -4.500 -12.655 4.273 1.00 0.00 C ATOM 130 CG GLU A 9 -5.207 -13.913 4.781 1.00 0.00 C ATOM 131 CD GLU A 9 -4.630 -14.362 6.125 1.00 0.00 C ATOM 132 OE1 GLU A 9 -3.397 -14.567 6.173 1.00 0.00 O ATOM 133 OE2 GLU A 9 -5.433 -14.490 7.074 1.00 0.00 O ATOM 0 H GLU A 9 -3.819 -11.498 2.168 1.00 0.00 H new ATOM 0 HA GLU A 9 -6.329 -12.389 3.212 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -3.641 -12.937 3.665 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -4.118 -12.082 5.118 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -6.274 -13.717 4.887 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -5.101 -14.714 4.050 1.00 0.00 H new ATOM 140 N THR A 10 -5.037 -9.568 4.295 1.00 0.00 N ATOM 141 CA THR A 10 -5.337 -8.344 5.019 1.00 0.00 C ATOM 142 C THR A 10 -5.743 -7.235 4.046 1.00 0.00 C ATOM 143 O THR A 10 -6.496 -6.332 4.407 1.00 0.00 O ATOM 144 CB THR A 10 -4.119 -7.988 5.872 1.00 0.00 C ATOM 145 OG1 THR A 10 -4.311 -6.614 6.195 1.00 0.00 O ATOM 146 CG2 THR A 10 -2.816 -8.003 5.069 1.00 0.00 C ATOM 0 H THR A 10 -4.122 -9.583 3.844 1.00 0.00 H new ATOM 0 HA THR A 10 -6.190 -8.477 5.685 1.00 0.00 H new ATOM 0 HB THR A 10 -4.041 -8.689 6.703 1.00 0.00 H new ATOM 0 HG1 THR A 10 -3.803 -6.057 5.569 1.00 0.00 H new ATOM 0 HG21 THR A 10 -1.983 -7.743 5.722 1.00 0.00 H new ATOM 0 HG22 THR A 10 -2.656 -8.998 4.654 1.00 0.00 H new ATOM 0 HG23 THR A 10 -2.880 -7.278 4.258 1.00 0.00 H new ATOM 154 N CYS A 11 -5.225 -7.340 2.831 1.00 0.00 N ATOM 155 CA CYS A 11 -5.523 -6.357 1.803 1.00 0.00 C ATOM 156 C CYS A 11 -7.018 -6.433 1.485 1.00 0.00 C ATOM 157 O CYS A 11 -7.579 -7.522 1.378 1.00 0.00 O ATOM 158 CB CYS A 11 -4.663 -6.565 0.555 1.00 0.00 C ATOM 159 SG CYS A 11 -4.584 -5.124 -0.571 1.00 0.00 S ATOM 0 H CYS A 11 -4.601 -8.091 2.535 1.00 0.00 H new ATOM 0 HA CYS A 11 -5.280 -5.359 2.169 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.650 -6.820 0.867 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.051 -7.420 0.002 1.00 0.00 H new ATOM 164 N PRO A 12 -7.636 -5.230 1.340 1.00 0.00 N ATOM 165 CA PRO A 12 -9.055 -5.150 1.036 1.00 0.00 C ATOM 166 C PRO A 12 -9.324 -5.504 -0.428 1.00 0.00 C ATOM 167 O PRO A 12 -10.476 -5.585 -0.849 1.00 0.00 O ATOM 168 CB PRO A 12 -9.452 -3.725 1.385 1.00 0.00 C ATOM 169 CG PRO A 12 -8.157 -2.930 1.429 1.00 0.00 C ATOM 170 CD PRO A 12 -7.004 -3.920 1.460 1.00 0.00 C ATOM 0 HA PRO A 12 -9.648 -5.866 1.605 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.136 -3.317 0.641 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -9.966 -3.687 2.345 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.078 -2.280 0.558 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.133 -2.288 2.309 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.306 -3.741 0.642 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.436 -3.838 2.387 1.00 0.00 H new ATOM 178 N TYR A 13 -8.240 -5.706 -1.163 1.00 0.00 N ATOM 179 CA TYR A 13 -8.344 -6.049 -2.571 1.00 0.00 C ATOM 180 C TYR A 13 -7.636 -7.373 -2.866 1.00 0.00 C ATOM 181 O TYR A 13 -6.649 -7.712 -2.215 1.00 0.00 O ATOM 182 CB TYR A 13 -7.637 -4.926 -3.332 1.00 0.00 C ATOM 183 CG TYR A 13 -8.013 -3.521 -2.858 1.00 0.00 C ATOM 184 CD1 TYR A 13 -9.216 -2.963 -3.238 1.00 0.00 C ATOM 185 CD2 TYR A 13 -7.148 -2.811 -2.050 1.00 0.00 C ATOM 186 CE1 TYR A 13 -9.569 -1.640 -2.792 1.00 0.00 C ATOM 187 CE2 TYR A 13 -7.501 -1.488 -1.604 1.00 0.00 C ATOM 188 CZ TYR A 13 -8.694 -0.968 -1.997 1.00 0.00 C ATOM 189 OH TYR A 13 -9.028 0.281 -1.575 1.00 0.00 O ATOM 0 H TYR A 13 -7.286 -5.639 -0.810 1.00 0.00 H new ATOM 0 HA TYR A 13 -9.388 -6.159 -2.863 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.559 -5.056 -3.232 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -7.872 -5.016 -4.393 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -9.893 -3.518 -3.870 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.206 -3.248 -1.752 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.508 -1.192 -3.082 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.833 -0.922 -0.972 1.00 0.00 H new ATOM 0 HH TYR A 13 -8.618 0.452 -0.701 1.00 0.00 H new ATOM 199 N LYS A 14 -8.168 -8.086 -3.848 1.00 0.00 N ATOM 200 CA LYS A 14 -7.600 -9.365 -4.237 1.00 0.00 C ATOM 201 C LYS A 14 -7.630 -9.489 -5.762 1.00 0.00 C ATOM 202 O LYS A 14 -7.705 -10.594 -6.297 1.00 0.00 O ATOM 203 CB LYS A 14 -8.312 -10.510 -3.513 1.00 0.00 C ATOM 204 CG LYS A 14 -9.659 -10.820 -4.169 1.00 0.00 C ATOM 205 CD LYS A 14 -10.614 -9.631 -4.047 1.00 0.00 C ATOM 206 CE LYS A 14 -10.834 -8.963 -5.406 1.00 0.00 C ATOM 207 NZ LYS A 14 -11.539 -9.882 -6.328 1.00 0.00 N ATOM 0 H LYS A 14 -8.987 -7.802 -4.386 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.555 -9.426 -3.932 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -7.683 -11.400 -3.527 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -8.465 -10.244 -2.467 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.508 -11.063 -5.221 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -10.103 -11.698 -3.699 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -11.569 -9.967 -3.644 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -10.209 -8.905 -3.342 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -11.415 -8.050 -5.279 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -9.875 -8.673 -5.835 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -12.087 -9.329 -7.017 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -10.844 -10.470 -6.831 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -12.182 -10.493 -5.785 1.00 0.00 H new ATOM 221 N ASN A 15 -7.569 -8.340 -6.418 1.00 0.00 N ATOM 222 CA ASN A 15 -7.588 -8.305 -7.871 1.00 0.00 C ATOM 223 C ASN A 15 -6.153 -8.206 -8.393 1.00 0.00 C ATOM 224 O ASN A 15 -5.792 -8.879 -9.357 1.00 0.00 O ATOM 225 CB ASN A 15 -8.363 -7.089 -8.383 1.00 0.00 C ATOM 226 CG ASN A 15 -9.258 -7.468 -9.564 1.00 0.00 C ATOM 227 OD1 ASN A 15 -10.449 -7.692 -9.427 1.00 0.00 O ATOM 228 ND2 ASN A 15 -8.620 -7.525 -10.730 1.00 0.00 N ATOM 0 H ASN A 15 -7.506 -7.426 -5.970 1.00 0.00 H new ATOM 0 HA ASN A 15 -8.072 -9.215 -8.224 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -8.972 -6.676 -7.579 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -7.664 -6.309 -8.687 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -9.130 -7.768 -11.579 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -7.621 -7.326 -10.775 1.00 0.00 H new ATOM 235 N ASP A 16 -5.375 -7.361 -7.734 1.00 0.00 N ATOM 236 CA ASP A 16 -3.988 -7.165 -8.119 1.00 0.00 C ATOM 237 C ASP A 16 -3.249 -6.435 -6.995 1.00 0.00 C ATOM 238 O ASP A 16 -3.855 -5.684 -6.234 1.00 0.00 O ATOM 239 CB ASP A 16 -3.883 -6.311 -9.385 1.00 0.00 C ATOM 240 CG ASP A 16 -3.493 -7.077 -10.651 1.00 0.00 C ATOM 241 OD1 ASP A 16 -4.354 -7.840 -11.141 1.00 0.00 O ATOM 242 OD2 ASP A 16 -2.342 -6.883 -11.099 1.00 0.00 O ATOM 0 H ASP A 16 -5.679 -6.804 -6.935 1.00 0.00 H new ATOM 0 HA ASP A 16 -3.549 -8.145 -8.307 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -4.842 -5.821 -9.555 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -3.149 -5.524 -9.214 1.00 0.00 H new ATOM 247 N SER A 17 -1.949 -6.683 -6.927 1.00 0.00 N ATOM 248 CA SER A 17 -1.121 -6.060 -5.909 1.00 0.00 C ATOM 249 C SER A 17 -0.947 -4.571 -6.216 1.00 0.00 C ATOM 250 O SER A 17 -0.886 -3.748 -5.303 1.00 0.00 O ATOM 251 CB SER A 17 0.244 -6.745 -5.814 1.00 0.00 C ATOM 252 OG SER A 17 0.700 -7.206 -7.083 1.00 0.00 O ATOM 0 H SER A 17 -1.449 -7.307 -7.560 1.00 0.00 H new ATOM 0 HA SER A 17 -1.621 -6.171 -4.947 1.00 0.00 H new ATOM 0 HB2 SER A 17 0.971 -6.047 -5.399 1.00 0.00 H new ATOM 0 HB3 SER A 17 0.180 -7.587 -5.124 1.00 0.00 H new ATOM 0 HG SER A 17 0.529 -8.168 -7.162 1.00 0.00 H new ATOM 258 N GLN A 18 -0.871 -4.269 -7.504 1.00 0.00 N ATOM 259 CA GLN A 18 -0.705 -2.894 -7.942 1.00 0.00 C ATOM 260 C GLN A 18 -1.991 -2.101 -7.700 1.00 0.00 C ATOM 261 O GLN A 18 -1.949 -0.885 -7.517 1.00 0.00 O ATOM 262 CB GLN A 18 -0.293 -2.834 -9.414 1.00 0.00 C ATOM 263 CG GLN A 18 1.227 -2.926 -9.562 1.00 0.00 C ATOM 264 CD GLN A 18 1.609 -3.723 -10.812 1.00 0.00 C ATOM 265 OE1 GLN A 18 1.808 -3.183 -11.887 1.00 0.00 O ATOM 266 NE2 GLN A 18 1.700 -5.034 -10.610 1.00 0.00 N ATOM 0 H GLN A 18 -0.921 -4.954 -8.258 1.00 0.00 H new ATOM 0 HA GLN A 18 0.094 -2.440 -7.356 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -0.765 -3.650 -9.961 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -0.650 -1.904 -9.858 1.00 0.00 H new ATOM 0 HG2 GLN A 18 1.652 -1.924 -9.621 1.00 0.00 H new ATOM 0 HG3 GLN A 18 1.654 -3.401 -8.679 1.00 0.00 H new ATOM 0 HE21 GLN A 18 1.520 -5.421 -9.684 1.00 0.00 H new ATOM 0 HE22 GLN A 18 1.950 -5.653 -11.381 1.00 0.00 H new ATOM 275 N LEU A 19 -3.103 -2.822 -7.707 1.00 0.00 N ATOM 276 CA LEU A 19 -4.398 -2.200 -7.490 1.00 0.00 C ATOM 277 C LEU A 19 -4.436 -1.584 -6.090 1.00 0.00 C ATOM 278 O LEU A 19 -4.673 -0.387 -5.941 1.00 0.00 O ATOM 279 CB LEU A 19 -5.524 -3.203 -7.751 1.00 0.00 C ATOM 280 CG LEU A 19 -6.890 -2.847 -7.161 1.00 0.00 C ATOM 281 CD1 LEU A 19 -6.945 -3.175 -5.668 1.00 0.00 C ATOM 282 CD2 LEU A 19 -7.242 -1.384 -7.440 1.00 0.00 C ATOM 0 H LEU A 19 -3.134 -3.830 -7.859 1.00 0.00 H new ATOM 0 HA LEU A 19 -4.554 -1.388 -8.200 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -5.636 -3.321 -8.829 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -5.220 -4.172 -7.354 1.00 0.00 H new ATOM 0 HG LEU A 19 -7.645 -3.460 -7.653 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -7.927 -2.912 -5.274 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -6.769 -4.241 -5.523 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -6.178 -2.606 -5.142 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -8.218 -1.156 -7.010 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -6.488 -0.737 -6.992 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -7.271 -1.216 -8.517 1.00 0.00 H new ATOM 294 N ALA A 20 -4.198 -2.431 -5.099 1.00 0.00 N ATOM 295 CA ALA A 20 -4.201 -1.985 -3.716 1.00 0.00 C ATOM 296 C ALA A 20 -3.134 -0.905 -3.531 1.00 0.00 C ATOM 297 O ALA A 20 -3.315 0.024 -2.744 1.00 0.00 O ATOM 298 CB ALA A 20 -3.984 -3.184 -2.792 1.00 0.00 C ATOM 0 H ALA A 20 -4.002 -3.424 -5.226 1.00 0.00 H new ATOM 0 HA ALA A 20 -5.164 -1.545 -3.457 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -3.986 -2.849 -1.755 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -4.785 -3.908 -2.941 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -3.026 -3.651 -3.020 1.00 0.00 H new ATOM 304 N TRP A 21 -2.044 -1.062 -4.268 1.00 0.00 N ATOM 305 CA TRP A 21 -0.947 -0.112 -4.194 1.00 0.00 C ATOM 306 C TRP A 21 -1.407 1.193 -4.848 1.00 0.00 C ATOM 307 O TRP A 21 -1.105 2.279 -4.355 1.00 0.00 O ATOM 308 CB TRP A 21 0.319 -0.685 -4.833 1.00 0.00 C ATOM 309 CG TRP A 21 1.389 0.363 -5.144 1.00 0.00 C ATOM 310 CD1 TRP A 21 1.441 1.206 -6.184 1.00 0.00 C ATOM 311 CD2 TRP A 21 2.568 0.647 -4.361 1.00 0.00 C ATOM 312 NE1 TRP A 21 2.561 2.010 -6.129 1.00 0.00 N ATOM 313 CE2 TRP A 21 3.269 1.659 -4.985 1.00 0.00 C ATOM 314 CE3 TRP A 21 3.027 0.068 -3.164 1.00 0.00 C ATOM 315 CZ2 TRP A 21 4.469 2.180 -4.488 1.00 0.00 C ATOM 316 CZ3 TRP A 21 4.228 0.600 -2.680 1.00 0.00 C ATOM 317 CH2 TRP A 21 4.945 1.619 -3.297 1.00 0.00 C ATOM 0 H TRP A 21 -1.897 -1.833 -4.919 1.00 0.00 H new ATOM 0 HA TRP A 21 -0.683 0.092 -3.156 1.00 0.00 H new ATOM 0 HB2 TRP A 21 0.743 -1.435 -4.165 1.00 0.00 H new ATOM 0 HB3 TRP A 21 0.048 -1.197 -5.756 1.00 0.00 H new ATOM 0 HD1 TRP A 21 0.699 1.251 -6.967 1.00 0.00 H new ATOM 0 HE1 TRP A 21 2.822 2.729 -6.803 1.00 0.00 H new ATOM 0 HE3 TRP A 21 2.495 -0.724 -2.658 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 4.999 2.972 -4.996 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 4.625 0.190 -1.763 1.00 0.00 H new ATOM 0 HH2 TRP A 21 5.865 1.976 -2.859 1.00 0.00 H new ATOM 328 N ASP A 22 -2.132 1.044 -5.947 1.00 0.00 N ATOM 329 CA ASP A 22 -2.637 2.197 -6.673 1.00 0.00 C ATOM 330 C ASP A 22 -3.634 2.952 -5.791 1.00 0.00 C ATOM 331 O ASP A 22 -4.002 4.086 -6.095 1.00 0.00 O ATOM 332 CB ASP A 22 -3.364 1.769 -7.949 1.00 0.00 C ATOM 333 CG ASP A 22 -2.594 2.022 -9.247 1.00 0.00 C ATOM 334 OD1 ASP A 22 -2.321 3.210 -9.522 1.00 0.00 O ATOM 335 OD2 ASP A 22 -2.297 1.021 -9.935 1.00 0.00 O ATOM 0 H ASP A 22 -2.382 0.142 -6.352 1.00 0.00 H new ATOM 0 HA ASP A 22 -1.788 2.828 -6.936 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -3.591 0.705 -7.880 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -4.317 2.296 -8.001 1.00 0.00 H new ATOM 340 N THR A 23 -4.043 2.293 -4.717 1.00 0.00 N ATOM 341 CA THR A 23 -4.990 2.888 -3.790 1.00 0.00 C ATOM 342 C THR A 23 -4.262 3.782 -2.784 1.00 0.00 C ATOM 343 O THR A 23 -4.389 5.004 -2.829 1.00 0.00 O ATOM 344 CB THR A 23 -5.784 1.756 -3.134 1.00 0.00 C ATOM 345 OG1 THR A 23 -7.083 1.863 -3.712 1.00 0.00 O ATOM 346 CG2 THR A 23 -6.020 1.995 -1.641 1.00 0.00 C ATOM 0 H THR A 23 -3.736 1.353 -4.468 1.00 0.00 H new ATOM 0 HA THR A 23 -5.693 3.541 -4.307 1.00 0.00 H new ATOM 0 HB THR A 23 -5.254 0.814 -3.271 1.00 0.00 H new ATOM 0 HG1 THR A 23 -7.735 1.412 -3.136 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.587 1.163 -1.225 1.00 0.00 H new ATOM 0 HG22 THR A 23 -5.061 2.073 -1.129 1.00 0.00 H new ATOM 0 HG23 THR A 23 -6.580 2.920 -1.505 1.00 0.00 H new ATOM 354 N CYS A 24 -3.515 3.137 -1.900 1.00 0.00 N ATOM 355 CA CYS A 24 -2.767 3.858 -0.885 1.00 0.00 C ATOM 356 C CYS A 24 -1.620 4.602 -1.571 1.00 0.00 C ATOM 357 O CYS A 24 -1.640 5.828 -1.667 1.00 0.00 O ATOM 358 CB CYS A 24 -2.263 2.923 0.217 1.00 0.00 C ATOM 359 SG CYS A 24 -0.571 3.284 0.815 1.00 0.00 S ATOM 0 H CYS A 24 -3.412 2.123 -1.866 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.420 4.577 -0.390 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.951 2.975 1.061 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.291 1.898 -0.154 1.00 0.00 H new ATOM 364 N SER A 25 -0.647 3.829 -2.031 1.00 0.00 N ATOM 365 CA SER A 25 0.507 4.399 -2.706 1.00 0.00 C ATOM 366 C SER A 25 0.137 4.784 -4.139 1.00 0.00 C ATOM 367 O SER A 25 0.816 4.391 -5.086 1.00 0.00 O ATOM 368 CB SER A 25 1.684 3.422 -2.705 1.00 0.00 C ATOM 369 OG SER A 25 1.272 2.090 -2.410 1.00 0.00 O ATOM 0 H SER A 25 -0.634 2.812 -1.950 1.00 0.00 H new ATOM 0 HA SER A 25 0.813 5.294 -2.164 1.00 0.00 H new ATOM 0 HB2 SER A 25 2.173 3.443 -3.679 1.00 0.00 H new ATOM 0 HB3 SER A 25 2.422 3.744 -1.970 1.00 0.00 H new ATOM 0 HG SER A 25 1.486 1.506 -3.167 1.00 0.00 H new ATOM 375 N GLY A 26 -0.939 5.548 -4.254 1.00 0.00 N ATOM 376 CA GLY A 26 -1.408 5.990 -5.556 1.00 0.00 C ATOM 377 C GLY A 26 -1.572 7.511 -5.592 1.00 0.00 C ATOM 378 O GLY A 26 -1.948 8.074 -6.619 1.00 0.00 O ATOM 0 H GLY A 26 -1.500 5.872 -3.466 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -0.702 5.678 -6.326 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -2.361 5.512 -5.785 1.00 0.00 H new ATOM 410 N ASN A 30 -6.656 6.345 0.090 1.00 0.00 N ATOM 411 CA ASN A 30 -6.413 6.194 1.514 1.00 0.00 C ATOM 412 C ASN A 30 -4.933 5.879 1.744 1.00 0.00 C ATOM 413 O ASN A 30 -4.600 4.910 2.424 1.00 0.00 O ATOM 414 CB ASN A 30 -7.237 5.043 2.095 1.00 0.00 C ATOM 415 CG ASN A 30 -7.345 3.888 1.097 1.00 0.00 C ATOM 416 OD1 ASN A 30 -8.119 3.918 0.154 1.00 0.00 O ATOM 417 ND2 ASN A 30 -6.527 2.872 1.355 1.00 0.00 N ATOM 0 HA ASN A 30 -6.698 7.125 2.005 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -6.775 4.690 3.017 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -8.234 5.399 2.354 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -6.523 2.054 0.746 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -5.904 2.911 2.162 1.00 0.00 H new ATOM 424 N CYS A 31 -4.086 6.717 1.164 1.00 0.00 N ATOM 425 CA CYS A 31 -2.650 6.540 1.297 1.00 0.00 C ATOM 426 C CYS A 31 -2.269 6.789 2.758 1.00 0.00 C ATOM 427 O CYS A 31 -2.822 7.677 3.405 1.00 0.00 O ATOM 428 CB CYS A 31 -1.877 7.451 0.342 1.00 0.00 C ATOM 429 SG CYS A 31 -1.504 9.116 1.004 1.00 0.00 S ATOM 0 H CYS A 31 -4.367 7.520 0.601 1.00 0.00 H new ATOM 0 HA CYS A 31 -2.379 5.521 1.020 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -0.940 6.963 0.076 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -2.452 7.561 -0.578 1.00 0.00 H new ATOM 0 HG CYS A 31 -0.224 9.334 0.934 1.00 0.00 H new ATOM 434 N GLY A 32 -1.326 5.989 3.235 1.00 0.00 N ATOM 435 CA GLY A 32 -0.865 6.112 4.607 1.00 0.00 C ATOM 436 C GLY A 32 0.218 5.076 4.916 1.00 0.00 C ATOM 437 O GLY A 32 0.594 4.288 4.049 1.00 0.00 O ATOM 0 H GLY A 32 -0.869 5.254 2.696 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -0.472 7.115 4.774 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -1.704 5.981 5.290 1.00 0.00 H new ATOM 441 N THR A 33 0.688 5.110 6.154 1.00 0.00 N ATOM 442 CA THR A 33 1.720 4.183 6.589 1.00 0.00 C ATOM 443 C THR A 33 1.094 2.866 7.052 1.00 0.00 C ATOM 444 O THR A 33 1.805 1.910 7.356 1.00 0.00 O ATOM 445 CB THR A 33 2.551 4.875 7.671 1.00 0.00 C ATOM 446 OG1 THR A 33 2.991 6.081 7.053 1.00 0.00 O ATOM 447 CG2 THR A 33 3.846 4.123 7.985 1.00 0.00 C ATOM 0 H THR A 33 0.374 5.765 6.870 1.00 0.00 H new ATOM 0 HA THR A 33 2.386 3.918 5.767 1.00 0.00 H new ATOM 0 HB THR A 33 1.957 4.970 8.580 1.00 0.00 H new ATOM 0 HG1 THR A 33 3.536 6.593 7.686 1.00 0.00 H new ATOM 0 HG21 THR A 33 4.398 4.656 8.759 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.608 3.119 8.336 1.00 0.00 H new ATOM 0 HG23 THR A 33 4.456 4.057 7.084 1.00 0.00 H new ATOM 455 N VAL A 34 -0.230 2.859 7.091 1.00 0.00 N ATOM 456 CA VAL A 34 -0.961 1.676 7.512 1.00 0.00 C ATOM 457 C VAL A 34 -1.028 0.683 6.349 1.00 0.00 C ATOM 458 O VAL A 34 -0.973 -0.528 6.558 1.00 0.00 O ATOM 459 CB VAL A 34 -2.341 2.072 8.040 1.00 0.00 C ATOM 460 CG1 VAL A 34 -3.211 0.837 8.282 1.00 0.00 C ATOM 461 CG2 VAL A 34 -2.219 2.915 9.311 1.00 0.00 C ATOM 0 H VAL A 34 -0.816 3.654 6.838 1.00 0.00 H new ATOM 0 HA VAL A 34 -0.444 1.181 8.334 1.00 0.00 H new ATOM 0 HB VAL A 34 -2.829 2.681 7.279 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -4.186 1.147 8.657 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -3.338 0.293 7.346 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -2.729 0.190 9.015 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -3.214 3.184 9.666 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -1.702 2.341 10.080 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -1.654 3.822 9.093 1.00 0.00 H new ATOM 471 N CYS A 35 -1.146 1.233 5.150 1.00 0.00 N ATOM 472 CA CYS A 35 -1.221 0.411 3.954 1.00 0.00 C ATOM 473 C CYS A 35 0.088 -0.370 3.824 1.00 0.00 C ATOM 474 O CYS A 35 0.170 -1.328 3.057 1.00 0.00 O ATOM 475 CB CYS A 35 -1.511 1.251 2.708 1.00 0.00 C ATOM 476 SG CYS A 35 -0.164 1.274 1.469 1.00 0.00 S ATOM 0 H CYS A 35 -1.192 2.238 4.981 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.052 -0.289 4.042 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -2.416 0.872 2.233 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.719 2.275 3.018 1.00 0.00 H new ATOM 481 N CYS A 36 1.079 0.068 4.586 1.00 0.00 N ATOM 482 CA CYS A 36 2.380 -0.578 4.566 1.00 0.00 C ATOM 483 C CYS A 36 2.185 -2.061 4.887 1.00 0.00 C ATOM 484 O CYS A 36 2.380 -2.918 4.026 1.00 0.00 O ATOM 485 CB CYS A 36 3.359 0.091 5.533 1.00 0.00 C ATOM 486 SG CYS A 36 3.674 1.863 5.203 1.00 0.00 S ATOM 0 H CYS A 36 1.007 0.863 5.221 1.00 0.00 H new ATOM 0 HA CYS A 36 2.824 -0.477 3.576 1.00 0.00 H new ATOM 0 HB2 CYS A 36 2.973 -0.012 6.547 1.00 0.00 H new ATOM 0 HB3 CYS A 36 4.307 -0.445 5.496 1.00 0.00 H new ATOM 0 HG CYS A 36 4.853 2.003 4.673 1.00 0.00 H new ATOM 491 N GLY A 37 1.802 -2.320 6.129 1.00 0.00 N ATOM 492 CA GLY A 37 1.578 -3.684 6.575 1.00 0.00 C ATOM 493 C GLY A 37 0.090 -4.038 6.531 1.00 0.00 C ATOM 494 O GLY A 37 -0.443 -4.613 7.478 1.00 0.00 O ATOM 0 H GLY A 37 1.641 -1.607 6.841 1.00 0.00 H new ATOM 0 HA2 GLY A 37 2.138 -4.373 5.944 1.00 0.00 H new ATOM 0 HA3 GLY A 37 1.954 -3.805 7.591 1.00 0.00 H new ATOM 498 N GLN A 38 -0.538 -3.680 5.421 1.00 0.00 N ATOM 499 CA GLN A 38 -1.954 -3.953 5.241 1.00 0.00 C ATOM 500 C GLN A 38 -2.174 -4.818 3.998 1.00 0.00 C ATOM 501 O GLN A 38 -3.044 -5.687 3.989 1.00 0.00 O ATOM 502 CB GLN A 38 -2.756 -2.653 5.153 1.00 0.00 C ATOM 503 CG GLN A 38 -4.246 -2.911 5.382 1.00 0.00 C ATOM 504 CD GLN A 38 -4.532 -3.197 6.858 1.00 0.00 C ATOM 505 OE1 GLN A 38 -3.655 -3.548 7.630 1.00 0.00 O ATOM 506 NE2 GLN A 38 -5.805 -3.028 7.204 1.00 0.00 N ATOM 0 H GLN A 38 -0.092 -3.203 4.637 1.00 0.00 H new ATOM 0 HA GLN A 38 -2.311 -4.504 6.111 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -2.388 -1.944 5.894 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -2.609 -2.196 4.174 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -4.823 -2.045 5.057 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -4.570 -3.756 4.775 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -6.488 -2.732 6.507 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -6.098 -3.194 8.167 1.00 0.00 H new ATOM 515 N CYS A 39 -1.370 -4.550 2.979 1.00 0.00 N ATOM 516 CA CYS A 39 -1.466 -5.293 1.734 1.00 0.00 C ATOM 517 C CYS A 39 -0.086 -5.868 1.411 1.00 0.00 C ATOM 518 O CYS A 39 0.024 -7.000 0.942 1.00 0.00 O ATOM 519 CB CYS A 39 -2.003 -4.423 0.596 1.00 0.00 C ATOM 520 SG CYS A 39 -3.698 -3.782 0.853 1.00 0.00 S ATOM 0 H CYS A 39 -0.649 -3.828 2.990 1.00 0.00 H new ATOM 0 HA CYS A 39 -2.181 -6.108 1.848 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -1.328 -3.579 0.454 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -1.985 -5.004 -0.326 1.00 0.00 H new ATOM 525 N PHE A 40 0.933 -5.063 1.674 1.00 0.00 N ATOM 526 CA PHE A 40 2.301 -5.478 1.417 1.00 0.00 C ATOM 527 C PHE A 40 3.103 -5.560 2.717 1.00 0.00 C ATOM 528 O PHE A 40 2.585 -5.254 3.790 1.00 0.00 O ATOM 529 CB PHE A 40 2.928 -4.416 0.511 1.00 0.00 C ATOM 530 CG PHE A 40 1.936 -3.750 -0.445 1.00 0.00 C ATOM 531 CD1 PHE A 40 1.215 -2.672 -0.034 1.00 0.00 C ATOM 532 CD2 PHE A 40 1.776 -4.235 -1.705 1.00 0.00 C ATOM 533 CE1 PHE A 40 0.294 -2.054 -0.921 1.00 0.00 C ATOM 534 CE2 PHE A 40 0.855 -3.616 -2.592 1.00 0.00 C ATOM 535 CZ PHE A 40 0.134 -2.539 -2.181 1.00 0.00 C ATOM 0 H PHE A 40 0.838 -4.125 2.063 1.00 0.00 H new ATOM 0 HA PHE A 40 2.309 -6.465 0.954 1.00 0.00 H new ATOM 0 HB2 PHE A 40 3.389 -3.649 1.133 1.00 0.00 H new ATOM 0 HB3 PHE A 40 3.726 -4.876 -0.072 1.00 0.00 H new ATOM 0 HD1 PHE A 40 1.343 -2.286 0.967 1.00 0.00 H new ATOM 0 HD2 PHE A 40 2.349 -5.090 -2.031 1.00 0.00 H new ATOM 0 HE1 PHE A 40 -0.279 -1.199 -0.595 1.00 0.00 H new ATOM 0 HE2 PHE A 40 0.728 -4.001 -3.593 1.00 0.00 H new ATOM 0 HZ PHE A 40 -0.566 -2.069 -2.856 1.00 0.00 H new ATOM 545 N SER A 41 4.354 -5.973 2.579 1.00 0.00 N ATOM 546 CA SER A 41 5.233 -6.099 3.729 1.00 0.00 C ATOM 547 C SER A 41 6.638 -5.612 3.370 1.00 0.00 C ATOM 548 O SER A 41 7.005 -5.575 2.197 1.00 0.00 O ATOM 549 CB SER A 41 5.283 -7.544 4.228 1.00 0.00 C ATOM 550 OG SER A 41 6.621 -8.017 4.359 1.00 0.00 O ATOM 0 H SER A 41 4.780 -6.225 1.687 1.00 0.00 H new ATOM 0 HA SER A 41 4.835 -5.479 4.533 1.00 0.00 H new ATOM 0 HB2 SER A 41 4.778 -7.613 5.192 1.00 0.00 H new ATOM 0 HB3 SER A 41 4.738 -8.186 3.536 1.00 0.00 H new ATOM 0 HG SER A 41 6.954 -8.302 3.483 1.00 0.00 H new ATOM 556 N PHE A 42 7.386 -5.250 4.402 1.00 0.00 N ATOM 557 CA PHE A 42 8.743 -4.767 4.210 1.00 0.00 C ATOM 558 C PHE A 42 9.578 -5.778 3.421 1.00 0.00 C ATOM 559 O PHE A 42 9.285 -6.972 3.431 1.00 0.00 O ATOM 560 CB PHE A 42 9.356 -4.591 5.601 1.00 0.00 C ATOM 561 CG PHE A 42 9.944 -3.201 5.850 1.00 0.00 C ATOM 562 CD1 PHE A 42 9.118 -2.134 6.023 1.00 0.00 C ATOM 563 CD2 PHE A 42 11.292 -3.032 5.900 1.00 0.00 C ATOM 564 CE1 PHE A 42 9.663 -0.844 6.254 1.00 0.00 C ATOM 565 CE2 PHE A 42 11.838 -1.741 6.131 1.00 0.00 C ATOM 566 CZ PHE A 42 11.012 -0.675 6.304 1.00 0.00 C ATOM 0 H PHE A 42 7.078 -5.281 5.374 1.00 0.00 H new ATOM 0 HA PHE A 42 8.730 -3.832 3.650 1.00 0.00 H new ATOM 0 HB2 PHE A 42 8.591 -4.791 6.352 1.00 0.00 H new ATOM 0 HB3 PHE A 42 10.140 -5.336 5.738 1.00 0.00 H new ATOM 0 HD1 PHE A 42 8.047 -2.269 5.985 1.00 0.00 H new ATOM 0 HD2 PHE A 42 11.948 -3.879 5.764 1.00 0.00 H new ATOM 0 HE1 PHE A 42 9.007 0.003 6.390 1.00 0.00 H new ATOM 0 HE2 PHE A 42 12.909 -1.606 6.169 1.00 0.00 H new ATOM 0 HZ PHE A 42 11.427 0.306 6.481 1.00 0.00 H new ATOM 576 N PRO A 43 10.629 -5.247 2.740 1.00 0.00 N ATOM 577 CA PRO A 43 10.906 -3.822 2.783 1.00 0.00 C ATOM 578 C PRO A 43 9.909 -3.044 1.920 1.00 0.00 C ATOM 579 O PRO A 43 10.072 -1.844 1.707 1.00 0.00 O ATOM 580 CB PRO A 43 12.341 -3.685 2.302 1.00 0.00 C ATOM 581 CG PRO A 43 12.660 -4.978 1.570 1.00 0.00 C ATOM 582 CD PRO A 43 11.578 -5.988 1.914 1.00 0.00 C ATOM 0 HA PRO A 43 10.794 -3.401 3.782 1.00 0.00 H new ATOM 0 HB2 PRO A 43 12.451 -2.825 1.642 1.00 0.00 H new ATOM 0 HB3 PRO A 43 13.021 -3.533 3.140 1.00 0.00 H new ATOM 0 HG2 PRO A 43 12.696 -4.809 0.494 1.00 0.00 H new ATOM 0 HG3 PRO A 43 13.640 -5.353 1.866 1.00 0.00 H new ATOM 0 HD2 PRO A 43 11.100 -6.378 1.015 1.00 0.00 H new ATOM 0 HD3 PRO A 43 11.990 -6.842 2.453 1.00 0.00 H new ATOM 590 N VAL A 44 8.900 -3.760 1.448 1.00 0.00 N ATOM 591 CA VAL A 44 7.877 -3.152 0.613 1.00 0.00 C ATOM 592 C VAL A 44 7.010 -2.227 1.469 1.00 0.00 C ATOM 593 O VAL A 44 6.608 -1.155 1.020 1.00 0.00 O ATOM 594 CB VAL A 44 7.070 -4.238 -0.100 1.00 0.00 C ATOM 595 CG1 VAL A 44 6.411 -3.689 -1.367 1.00 0.00 C ATOM 596 CG2 VAL A 44 7.945 -5.452 -0.419 1.00 0.00 C ATOM 0 H VAL A 44 8.768 -4.755 1.627 1.00 0.00 H new ATOM 0 HA VAL A 44 8.333 -2.541 -0.166 1.00 0.00 H new ATOM 0 HB VAL A 44 6.279 -4.564 0.575 1.00 0.00 H new ATOM 0 HG11 VAL A 44 5.844 -4.482 -1.855 1.00 0.00 H new ATOM 0 HG12 VAL A 44 5.740 -2.872 -1.103 1.00 0.00 H new ATOM 0 HG13 VAL A 44 7.180 -3.322 -2.047 1.00 0.00 H new ATOM 0 HG21 VAL A 44 7.346 -6.209 -0.926 1.00 0.00 H new ATOM 0 HG22 VAL A 44 8.768 -5.148 -1.066 1.00 0.00 H new ATOM 0 HG23 VAL A 44 8.345 -5.866 0.507 1.00 0.00 H new ATOM 606 N SER A 45 6.746 -2.676 2.688 1.00 0.00 N ATOM 607 CA SER A 45 5.933 -1.903 3.611 1.00 0.00 C ATOM 608 C SER A 45 6.491 -0.483 3.736 1.00 0.00 C ATOM 609 O SER A 45 5.792 0.425 4.182 1.00 0.00 O ATOM 610 CB SER A 45 5.873 -2.572 4.985 1.00 0.00 C ATOM 611 OG SER A 45 5.987 -1.626 6.045 1.00 0.00 O ATOM 0 H SER A 45 7.081 -3.566 3.057 1.00 0.00 H new ATOM 0 HA SER A 45 4.918 -1.855 3.216 1.00 0.00 H new ATOM 0 HB2 SER A 45 4.933 -3.115 5.083 1.00 0.00 H new ATOM 0 HB3 SER A 45 6.675 -3.306 5.066 1.00 0.00 H new ATOM 0 HG SER A 45 5.265 -1.770 6.691 1.00 0.00 H new ATOM 617 N GLN A 46 7.745 -0.337 3.333 1.00 0.00 N ATOM 618 CA GLN A 46 8.404 0.957 3.394 1.00 0.00 C ATOM 619 C GLN A 46 8.134 1.751 2.114 1.00 0.00 C ATOM 620 O GLN A 46 8.186 2.980 2.119 1.00 0.00 O ATOM 621 CB GLN A 46 9.906 0.796 3.633 1.00 0.00 C ATOM 622 CG GLN A 46 10.433 1.888 4.566 1.00 0.00 C ATOM 623 CD GLN A 46 11.945 2.065 4.404 1.00 0.00 C ATOM 624 OE1 GLN A 46 12.732 1.727 5.273 1.00 0.00 O ATOM 625 NE2 GLN A 46 12.304 2.611 3.247 1.00 0.00 N ATOM 0 H GLN A 46 8.322 -1.093 2.963 1.00 0.00 H new ATOM 0 HA GLN A 46 7.993 1.513 4.237 1.00 0.00 H new ATOM 0 HB2 GLN A 46 10.106 -0.184 4.065 1.00 0.00 H new ATOM 0 HB3 GLN A 46 10.436 0.839 2.681 1.00 0.00 H new ATOM 0 HG2 GLN A 46 9.928 2.830 4.351 1.00 0.00 H new ATOM 0 HG3 GLN A 46 10.202 1.631 5.600 1.00 0.00 H new ATOM 0 HE21 GLN A 46 11.593 2.871 2.563 1.00 0.00 H new ATOM 0 HE22 GLN A 46 13.291 2.770 3.043 1.00 0.00 H new ATOM 634 N SER A 47 7.853 1.016 1.048 1.00 0.00 N ATOM 635 CA SER A 47 7.575 1.637 -0.236 1.00 0.00 C ATOM 636 C SER A 47 6.172 2.247 -0.230 1.00 0.00 C ATOM 637 O SER A 47 5.953 3.314 -0.802 1.00 0.00 O ATOM 638 CB SER A 47 7.708 0.625 -1.377 1.00 0.00 C ATOM 639 OG SER A 47 8.865 -0.195 -1.230 1.00 0.00 O ATOM 0 H SER A 47 7.812 -0.003 1.047 1.00 0.00 H new ATOM 0 HA SER A 47 8.307 2.428 -0.399 1.00 0.00 H new ATOM 0 HB2 SER A 47 6.819 -0.005 -1.409 1.00 0.00 H new ATOM 0 HB3 SER A 47 7.758 1.155 -2.328 1.00 0.00 H new ATOM 0 HG SER A 47 8.914 -0.829 -1.976 1.00 0.00 H new ATOM 645 N CYS A 48 5.258 1.545 0.423 1.00 0.00 N ATOM 646 CA CYS A 48 3.883 2.005 0.512 1.00 0.00 C ATOM 647 C CYS A 48 3.889 3.437 1.049 1.00 0.00 C ATOM 648 O CYS A 48 3.553 4.376 0.328 1.00 0.00 O ATOM 649 CB CYS A 48 3.030 1.074 1.376 1.00 0.00 C ATOM 650 SG CYS A 48 1.571 1.866 2.147 1.00 0.00 S ATOM 0 H CYS A 48 5.443 0.660 0.896 1.00 0.00 H new ATOM 0 HA CYS A 48 3.428 1.992 -0.478 1.00 0.00 H new ATOM 0 HB2 CYS A 48 2.691 0.240 0.761 1.00 0.00 H new ATOM 0 HB3 CYS A 48 3.657 0.656 2.163 1.00 0.00 H new ATOM 655 N ALA A 49 4.274 3.561 2.311 1.00 0.00 N ATOM 656 CA ALA A 49 4.328 4.863 2.953 1.00 0.00 C ATOM 657 C ALA A 49 5.213 5.798 2.126 1.00 0.00 C ATOM 658 O ALA A 49 5.131 7.018 2.262 1.00 0.00 O ATOM 659 CB ALA A 49 4.830 4.704 4.389 1.00 0.00 C ATOM 0 H ALA A 49 4.552 2.780 2.906 1.00 0.00 H new ATOM 0 HA ALA A 49 3.334 5.308 3.003 1.00 0.00 H new ATOM 0 HB1 ALA A 49 4.870 5.681 4.871 1.00 0.00 H new ATOM 0 HB2 ALA A 49 4.151 4.055 4.942 1.00 0.00 H new ATOM 0 HB3 ALA A 49 5.827 4.263 4.379 1.00 0.00 H new ATOM 665 N GLY A 50 6.040 5.190 1.288 1.00 0.00 N ATOM 666 CA GLY A 50 6.940 5.953 0.439 1.00 0.00 C ATOM 667 C GLY A 50 6.196 6.537 -0.764 1.00 0.00 C ATOM 668 O GLY A 50 6.265 7.738 -1.018 1.00 0.00 O ATOM 0 H GLY A 50 6.106 4.178 1.179 1.00 0.00 H new ATOM 0 HA2 GLY A 50 7.395 6.758 1.016 1.00 0.00 H new ATOM 0 HA3 GLY A 50 7.751 5.312 0.093 1.00 0.00 H new ATOM 672 N MET A 51 5.501 5.659 -1.472 1.00 0.00 N ATOM 673 CA MET A 51 4.745 6.072 -2.642 1.00 0.00 C ATOM 674 C MET A 51 3.353 6.570 -2.248 1.00 0.00 C ATOM 675 O MET A 51 2.463 6.670 -3.091 1.00 0.00 O ATOM 676 CB MET A 51 4.611 4.892 -3.607 1.00 0.00 C ATOM 677 CG MET A 51 4.060 5.349 -4.959 1.00 0.00 C ATOM 678 SD MET A 51 5.348 5.294 -6.193 1.00 0.00 S ATOM 679 CE MET A 51 4.406 4.729 -7.600 1.00 0.00 C ATOM 0 H MET A 51 5.446 4.663 -1.258 1.00 0.00 H new ATOM 0 HA MET A 51 5.279 6.890 -3.126 1.00 0.00 H new ATOM 0 HB2 MET A 51 5.584 4.420 -3.747 1.00 0.00 H new ATOM 0 HB3 MET A 51 3.951 4.139 -3.177 1.00 0.00 H new ATOM 0 HG2 MET A 51 3.231 4.708 -5.258 1.00 0.00 H new ATOM 0 HG3 MET A 51 3.667 6.362 -4.877 1.00 0.00 H new ATOM 0 HE1 MET A 51 4.781 5.207 -8.505 1.00 0.00 H new ATOM 0 HE2 MET A 51 4.505 3.647 -7.693 1.00 0.00 H new ATOM 0 HE3 MET A 51 3.356 4.987 -7.462 1.00 0.00 H new ATOM 689 N ALA A 52 3.208 6.870 -0.965 1.00 0.00 N ATOM 690 CA ALA A 52 1.940 7.355 -0.449 1.00 0.00 C ATOM 691 C ALA A 52 1.895 8.880 -0.567 1.00 0.00 C ATOM 692 O ALA A 52 1.115 9.537 0.121 1.00 0.00 O ATOM 693 CB ALA A 52 1.758 6.876 0.993 1.00 0.00 C ATOM 0 H ALA A 52 3.948 6.786 -0.268 1.00 0.00 H new ATOM 0 HA ALA A 52 1.111 6.955 -1.032 1.00 0.00 H new ATOM 0 HB1 ALA A 52 0.806 7.240 1.380 1.00 0.00 H new ATOM 0 HB2 ALA A 52 1.767 5.786 1.018 1.00 0.00 H new ATOM 0 HB3 ALA A 52 2.571 7.260 1.609 1.00 0.00 H new