USER MOD reduce.3.24.130724 H: found=0, std=0, add=369, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 370 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 21 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 22 HIS : no HD1:sc= 0 X(o=0,f=-0.0046) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ -113:sc= -0.661! (180deg=-2.24) USER MOD Single : A 31 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0473) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0.0268 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 GLN : amide:sc= -3.35! C(o=-3.4!,f=-4.1!) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 ASN : amide:sc= -0.101 K(o=-0.1,f=-2.3!) USER MOD ----------------------------------------------------------------- ATOM 21 N ALA A 2 -11.708 -1.854 0.564 1.00 0.00 N ATOM 22 CA ALA A 2 -12.025 -0.431 0.568 1.00 0.00 C ATOM 23 C ALA A 2 -11.413 0.241 1.784 1.00 0.00 C ATOM 24 O ALA A 2 -10.887 1.347 1.688 1.00 0.00 O ATOM 25 CB ALA A 2 -13.539 -0.238 0.596 1.00 0.00 C ATOM 0 HA ALA A 2 -11.614 0.019 -0.336 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -13.770 0.827 0.599 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -13.981 -0.703 -0.285 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -13.948 -0.700 1.494 1.00 0.00 H new ATOM 31 N GLY A 3 -11.477 -0.432 2.923 1.00 0.00 N ATOM 32 CA GLY A 3 -10.913 0.122 4.142 1.00 0.00 C ATOM 33 C GLY A 3 -9.413 0.305 4.003 1.00 0.00 C ATOM 34 O GLY A 3 -8.859 1.319 4.429 1.00 0.00 O ATOM 0 H GLY A 3 -11.908 -1.350 3.028 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -11.383 1.081 4.363 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -11.128 -0.539 4.981 1.00 0.00 H new ATOM 38 N LEU A 4 -8.762 -0.675 3.395 1.00 0.00 N ATOM 39 CA LEU A 4 -7.328 -0.630 3.198 1.00 0.00 C ATOM 40 C LEU A 4 -6.943 0.552 2.323 1.00 0.00 C ATOM 41 O LEU A 4 -5.968 1.259 2.605 1.00 0.00 O ATOM 42 CB LEU A 4 -6.892 -1.956 2.556 1.00 0.00 C ATOM 43 CG LEU A 4 -5.396 -1.962 2.190 1.00 0.00 C ATOM 44 CD1 LEU A 4 -5.116 -1.081 0.953 1.00 0.00 C ATOM 45 CD2 LEU A 4 -4.574 -1.472 3.388 1.00 0.00 C ATOM 0 H LEU A 4 -9.211 -1.515 3.029 1.00 0.00 H new ATOM 0 HA LEU A 4 -6.822 -0.500 4.155 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -7.099 -2.776 3.244 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -7.484 -2.135 1.659 1.00 0.00 H new ATOM 0 HG LEU A 4 -5.106 -2.983 1.941 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -4.051 -1.107 0.721 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -5.682 -1.459 0.102 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -5.417 -0.054 1.162 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -3.515 -1.476 3.129 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -4.880 -0.459 3.649 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -4.742 -2.132 4.239 1.00 0.00 H new ATOM 57 N LEU A 5 -7.724 0.769 1.269 1.00 0.00 N ATOM 58 CA LEU A 5 -7.469 1.871 0.354 1.00 0.00 C ATOM 59 C LEU A 5 -7.617 3.202 1.070 1.00 0.00 C ATOM 60 O LEU A 5 -6.803 4.112 0.902 1.00 0.00 O ATOM 61 CB LEU A 5 -8.446 1.802 -0.829 1.00 0.00 C ATOM 62 CG LEU A 5 -8.101 0.594 -1.711 1.00 0.00 C ATOM 63 CD1 LEU A 5 -9.217 0.400 -2.737 1.00 0.00 C ATOM 64 CD2 LEU A 5 -6.763 0.836 -2.434 1.00 0.00 C ATOM 0 H LEU A 5 -8.535 0.198 1.030 1.00 0.00 H new ATOM 0 HA LEU A 5 -6.447 1.788 -0.017 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -9.470 1.718 -0.464 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -8.390 2.720 -1.414 1.00 0.00 H new ATOM 0 HG LEU A 5 -8.007 -0.299 -1.093 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -8.984 -0.456 -3.371 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -10.160 0.223 -2.220 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -9.304 1.295 -3.353 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -6.525 -0.026 -3.058 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -6.843 1.725 -3.059 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -5.972 0.980 -1.698 1.00 0.00 H new ATOM 76 N ARG A 6 -8.655 3.315 1.863 1.00 0.00 N ATOM 77 CA ARG A 6 -8.893 4.547 2.586 1.00 0.00 C ATOM 78 C ARG A 6 -7.733 4.853 3.514 1.00 0.00 C ATOM 79 O ARG A 6 -7.285 5.997 3.600 1.00 0.00 O ATOM 80 CB ARG A 6 -10.187 4.426 3.388 1.00 0.00 C ATOM 81 CG ARG A 6 -10.520 5.772 4.070 1.00 0.00 C ATOM 82 CD ARG A 6 -10.034 5.770 5.537 1.00 0.00 C ATOM 83 NE ARG A 6 -10.406 7.011 6.215 1.00 0.00 N ATOM 84 CZ ARG A 6 -9.904 7.327 7.413 1.00 0.00 C ATOM 85 NH1 ARG A 6 -10.271 8.435 8.004 1.00 0.00 N ATOM 86 NH2 ARG A 6 -9.046 6.533 7.997 1.00 0.00 N ATOM 0 H ARG A 6 -9.343 2.580 2.025 1.00 0.00 H new ATOM 0 HA ARG A 6 -8.985 5.364 1.870 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -11.005 4.131 2.730 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -10.085 3.644 4.141 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -10.047 6.589 3.525 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -11.595 5.947 4.037 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -10.465 4.920 6.065 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -8.951 5.647 5.565 1.00 0.00 H new ATOM 0 HE ARG A 6 -11.062 7.649 5.764 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -10.940 9.057 7.551 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -9.888 8.676 8.918 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -8.757 5.669 7.539 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -8.665 6.778 8.911 1.00 0.00 H new ATOM 100 N PHE A 7 -7.259 3.833 4.209 1.00 0.00 N ATOM 101 CA PHE A 7 -6.153 3.998 5.137 1.00 0.00 C ATOM 102 C PHE A 7 -4.914 4.510 4.395 1.00 0.00 C ATOM 103 O PHE A 7 -4.237 5.444 4.850 1.00 0.00 O ATOM 104 CB PHE A 7 -5.850 2.644 5.803 1.00 0.00 C ATOM 105 CG PHE A 7 -4.714 2.777 6.787 1.00 0.00 C ATOM 106 CD1 PHE A 7 -3.417 2.399 6.414 1.00 0.00 C ATOM 107 CD2 PHE A 7 -4.956 3.276 8.073 1.00 0.00 C ATOM 108 CE1 PHE A 7 -2.363 2.526 7.325 1.00 0.00 C ATOM 109 CE2 PHE A 7 -3.905 3.402 8.985 1.00 0.00 C ATOM 110 CZ PHE A 7 -2.605 3.027 8.611 1.00 0.00 C ATOM 0 H PHE A 7 -7.623 2.882 4.148 1.00 0.00 H new ATOM 0 HA PHE A 7 -6.423 4.727 5.901 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.740 2.277 6.315 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.594 1.908 5.041 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -3.231 2.010 5.424 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -5.957 3.564 8.360 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -1.363 2.238 7.037 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -4.093 3.787 9.976 1.00 0.00 H new ATOM 0 HZ PHE A 7 -1.791 3.125 9.314 1.00 0.00 H new ATOM 120 N LEU A 8 -4.622 3.891 3.254 1.00 0.00 N ATOM 121 CA LEU A 8 -3.457 4.287 2.477 1.00 0.00 C ATOM 122 C LEU A 8 -3.586 5.737 2.011 1.00 0.00 C ATOM 123 O LEU A 8 -2.609 6.479 2.056 1.00 0.00 O ATOM 124 CB LEU A 8 -3.282 3.356 1.269 1.00 0.00 C ATOM 125 CG LEU A 8 -2.594 2.038 1.690 1.00 0.00 C ATOM 126 CD1 LEU A 8 -2.542 1.096 0.480 1.00 0.00 C ATOM 127 CD2 LEU A 8 -1.159 2.301 2.213 1.00 0.00 C ATOM 0 H LEU A 8 -5.167 3.127 2.854 1.00 0.00 H new ATOM 0 HA LEU A 8 -2.576 4.207 3.114 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -4.254 3.139 0.827 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -2.687 3.854 0.503 1.00 0.00 H new ATOM 0 HG LEU A 8 -3.168 1.582 2.497 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -2.058 0.162 0.766 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -3.555 0.889 0.136 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -1.976 1.567 -0.323 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -0.698 1.356 2.502 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -0.565 2.769 1.427 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -1.203 2.963 3.078 1.00 0.00 H new ATOM 139 N LEU A 9 -4.772 6.117 1.555 1.00 0.00 N ATOM 140 CA LEU A 9 -5.007 7.480 1.080 1.00 0.00 C ATOM 141 C LEU A 9 -4.811 8.488 2.213 1.00 0.00 C ATOM 142 O LEU A 9 -4.199 9.537 2.019 1.00 0.00 O ATOM 143 CB LEU A 9 -6.431 7.578 0.530 1.00 0.00 C ATOM 144 CG LEU A 9 -6.534 8.713 -0.498 1.00 0.00 C ATOM 145 CD1 LEU A 9 -7.927 8.674 -1.147 1.00 0.00 C ATOM 146 CD2 LEU A 9 -6.321 10.076 0.188 1.00 0.00 C ATOM 0 H LEU A 9 -5.586 5.505 1.503 1.00 0.00 H new ATOM 0 HA LEU A 9 -4.291 7.713 0.292 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -6.714 6.633 0.066 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.131 7.755 1.347 1.00 0.00 H new ATOM 0 HG LEU A 9 -5.765 8.581 -1.259 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -8.010 9.477 -1.879 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -8.070 7.714 -1.643 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -8.690 8.803 -0.379 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -6.397 10.872 -0.553 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -7.082 10.220 0.955 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -5.333 10.101 0.648 1.00 0.00 H new ATOM 158 N SER A 10 -5.341 8.164 3.400 1.00 0.00 N ATOM 159 CA SER A 10 -5.220 9.057 4.547 1.00 0.00 C ATOM 160 C SER A 10 -3.758 9.261 4.908 1.00 0.00 C ATOM 161 O SER A 10 -3.349 10.370 5.253 1.00 0.00 O ATOM 162 CB SER A 10 -5.963 8.479 5.761 1.00 0.00 C ATOM 163 OG SER A 10 -5.882 9.404 6.839 1.00 0.00 O ATOM 0 H SER A 10 -5.851 7.300 3.585 1.00 0.00 H new ATOM 0 HA SER A 10 -5.664 10.015 4.276 1.00 0.00 H new ATOM 0 HB2 SER A 10 -7.006 8.287 5.508 1.00 0.00 H new ATOM 0 HB3 SER A 10 -5.524 7.524 6.051 1.00 0.00 H new ATOM 0 HG SER A 10 -6.356 9.042 7.617 1.00 0.00 H new ATOM 169 N LYS A 11 -2.966 8.191 4.841 1.00 0.00 N ATOM 170 CA LYS A 11 -1.545 8.303 5.184 1.00 0.00 C ATOM 171 C LYS A 11 -0.765 9.066 4.118 1.00 0.00 C ATOM 172 O LYS A 11 0.089 9.898 4.439 1.00 0.00 O ATOM 173 CB LYS A 11 -0.925 6.915 5.368 1.00 0.00 C ATOM 174 CG LYS A 11 -1.552 6.207 6.569 1.00 0.00 C ATOM 175 CD LYS A 11 -1.164 6.930 7.866 1.00 0.00 C ATOM 176 CE LYS A 11 -1.292 5.951 9.030 1.00 0.00 C ATOM 177 NZ LYS A 11 -0.926 6.621 10.311 1.00 0.00 N ATOM 0 H LYS A 11 -3.271 7.259 4.560 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.484 8.859 6.120 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.076 6.320 4.467 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.151 7.007 5.513 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.637 6.187 6.464 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.217 5.171 6.606 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.143 7.305 7.798 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.811 7.793 8.025 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.313 5.575 9.087 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.644 5.090 8.863 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.017 5.944 11.095 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.056 6.959 10.258 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.561 7.428 10.475 1.00 0.00 H new ATOM 191 N GLY A 12 -1.052 8.778 2.858 1.00 0.00 N ATOM 192 CA GLY A 12 -0.369 9.441 1.755 1.00 0.00 C ATOM 193 C GLY A 12 -1.070 9.155 0.428 1.00 0.00 C ATOM 194 O GLY A 12 -1.893 8.245 0.331 1.00 0.00 O ATOM 0 H GLY A 12 -1.751 8.092 2.573 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.342 10.516 1.932 1.00 0.00 H new ATOM 0 HA3 GLY A 12 0.665 9.100 1.705 1.00 0.00 H new ATOM 198 N ARG A 13 -0.745 9.942 -0.587 1.00 0.00 N ATOM 199 CA ARG A 13 -1.361 9.772 -1.904 1.00 0.00 C ATOM 200 C ARG A 13 -0.541 8.832 -2.780 1.00 0.00 C ATOM 201 O ARG A 13 -1.085 8.107 -3.612 1.00 0.00 O ATOM 202 CB ARG A 13 -1.488 11.128 -2.588 1.00 0.00 C ATOM 203 CG ARG A 13 -2.211 10.970 -3.935 1.00 0.00 C ATOM 204 CD ARG A 13 -2.370 12.341 -4.594 1.00 0.00 C ATOM 205 NE ARG A 13 -1.061 12.867 -4.961 1.00 0.00 N ATOM 206 CZ ARG A 13 -0.929 14.067 -5.510 1.00 0.00 C ATOM 207 NH1 ARG A 13 0.255 14.498 -5.845 1.00 0.00 N ATOM 208 NH2 ARG A 13 -1.983 14.809 -5.725 1.00 0.00 N ATOM 0 H ARG A 13 -0.065 10.700 -0.530 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.349 9.333 -1.764 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -2.039 11.817 -1.948 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -0.500 11.560 -2.745 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -1.645 10.305 -4.587 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -3.189 10.512 -3.783 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -3.000 12.258 -5.480 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -2.869 13.028 -3.910 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.230 12.301 -4.792 1.00 0.00 H new ATOM 0 HH11 ARG A 13 1.075 13.913 -5.685 1.00 0.00 H new ATOM 0 HH12 ARG A 13 0.361 15.420 -6.268 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -2.909 14.465 -5.470 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -1.880 15.732 -6.147 1.00 0.00 H new ATOM 222 N ALA A 14 0.772 8.854 -2.598 1.00 0.00 N ATOM 223 CA ALA A 14 1.653 8.000 -3.381 1.00 0.00 C ATOM 224 C ALA A 14 1.316 6.533 -3.142 1.00 0.00 C ATOM 225 O ALA A 14 1.240 5.743 -4.078 1.00 0.00 O ATOM 226 CB ALA A 14 3.108 8.267 -2.983 1.00 0.00 C ATOM 0 H ALA A 14 1.248 9.449 -1.920 1.00 0.00 H new ATOM 0 HA ALA A 14 1.516 8.223 -4.439 1.00 0.00 H new ATOM 0 HB1 ALA A 14 3.769 7.628 -3.569 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.351 9.312 -3.174 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.241 8.051 -1.923 1.00 0.00 H new ATOM 232 N LEU A 15 1.113 6.173 -1.877 1.00 0.00 N ATOM 233 CA LEU A 15 0.794 4.798 -1.532 1.00 0.00 C ATOM 234 C LEU A 15 -0.514 4.372 -2.197 1.00 0.00 C ATOM 235 O LEU A 15 -0.632 3.260 -2.716 1.00 0.00 O ATOM 236 CB LEU A 15 0.652 4.668 -0.016 1.00 0.00 C ATOM 237 CG LEU A 15 1.836 5.333 0.712 1.00 0.00 C ATOM 238 CD1 LEU A 15 1.444 5.569 2.168 1.00 0.00 C ATOM 239 CD2 LEU A 15 3.072 4.426 0.674 1.00 0.00 C ATOM 0 H LEU A 15 1.164 6.811 -1.083 1.00 0.00 H new ATOM 0 HA LEU A 15 1.600 4.155 -1.885 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -0.282 5.129 0.306 1.00 0.00 H new ATOM 0 HB3 LEU A 15 0.598 3.614 0.258 1.00 0.00 H new ATOM 0 HG LEU A 15 2.074 6.274 0.217 1.00 0.00 H new ATOM 0 HD11 LEU A 15 2.273 6.040 2.696 1.00 0.00 H new ATOM 0 HD12 LEU A 15 0.571 6.221 2.209 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.207 4.616 2.640 1.00 0.00 H new ATOM 0 HD21 LEU A 15 3.897 4.913 1.193 1.00 0.00 H new ATOM 0 HD22 LEU A 15 2.844 3.479 1.164 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.355 4.240 -0.362 1.00 0.00 H new ATOM 251 N TYR A 16 -1.494 5.272 -2.176 1.00 0.00 N ATOM 252 CA TYR A 16 -2.794 5.006 -2.779 1.00 0.00 C ATOM 253 C TYR A 16 -2.636 4.740 -4.272 1.00 0.00 C ATOM 254 O TYR A 16 -3.210 3.793 -4.807 1.00 0.00 O ATOM 255 CB TYR A 16 -3.719 6.208 -2.537 1.00 0.00 C ATOM 256 CG TYR A 16 -5.030 6.036 -3.269 1.00 0.00 C ATOM 257 CD1 TYR A 16 -5.357 6.901 -4.322 1.00 0.00 C ATOM 258 CD2 TYR A 16 -5.922 5.024 -2.888 1.00 0.00 C ATOM 259 CE1 TYR A 16 -6.571 6.755 -4.993 1.00 0.00 C ATOM 260 CE2 TYR A 16 -7.136 4.880 -3.559 1.00 0.00 C ATOM 261 CZ TYR A 16 -7.460 5.746 -4.612 1.00 0.00 C ATOM 262 OH TYR A 16 -8.652 5.596 -5.277 1.00 0.00 O ATOM 0 H TYR A 16 -1.410 6.193 -1.746 1.00 0.00 H new ATOM 0 HA TYR A 16 -3.235 4.120 -2.322 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -3.906 6.319 -1.469 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -3.229 7.122 -2.871 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -4.669 7.681 -4.614 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -5.670 4.357 -2.077 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -6.824 7.420 -5.805 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -7.826 4.102 -3.267 1.00 0.00 H new ATOM 0 HH TYR A 16 -9.152 4.848 -4.888 1.00 0.00 H new ATOM 272 N ASN A 17 -1.851 5.578 -4.940 1.00 0.00 N ATOM 273 CA ASN A 17 -1.630 5.405 -6.364 1.00 0.00 C ATOM 274 C ASN A 17 -0.973 4.062 -6.626 1.00 0.00 C ATOM 275 O ASN A 17 -1.348 3.349 -7.553 1.00 0.00 O ATOM 276 CB ASN A 17 -0.736 6.525 -6.893 1.00 0.00 C ATOM 277 CG ASN A 17 -0.559 6.376 -8.394 1.00 0.00 C ATOM 278 OD1 ASN A 17 -1.453 5.879 -9.076 1.00 0.00 O ATOM 279 ND2 ASN A 17 0.545 6.783 -8.949 1.00 0.00 N ATOM 0 H ASN A 17 -1.365 6.372 -4.523 1.00 0.00 H new ATOM 0 HA ASN A 17 -2.591 5.441 -6.877 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -1.178 7.495 -6.664 1.00 0.00 H new ATOM 0 HB3 ASN A 17 0.235 6.493 -6.398 1.00 0.00 H new ATOM 0 HD21 ASN A 17 0.673 6.691 -9.957 1.00 0.00 H new ATOM 0 HD22 ASN A 17 1.282 7.194 -8.376 1.00 0.00 H new ATOM 286 N TRP A 18 0.012 3.726 -5.800 1.00 0.00 N ATOM 287 CA TRP A 18 0.722 2.466 -5.937 1.00 0.00 C ATOM 288 C TRP A 18 -0.245 1.285 -5.825 1.00 0.00 C ATOM 289 O TRP A 18 -0.197 0.354 -6.626 1.00 0.00 O ATOM 290 CB TRP A 18 1.801 2.368 -4.848 1.00 0.00 C ATOM 291 CG TRP A 18 2.287 0.965 -4.721 1.00 0.00 C ATOM 292 CD1 TRP A 18 1.827 0.082 -3.810 1.00 0.00 C ATOM 293 CD2 TRP A 18 3.295 0.265 -5.507 1.00 0.00 C ATOM 294 NE1 TRP A 18 2.506 -1.109 -3.965 1.00 0.00 N ATOM 295 CE2 TRP A 18 3.416 -1.049 -4.998 1.00 0.00 C ATOM 296 CE3 TRP A 18 4.110 0.635 -6.592 1.00 0.00 C ATOM 297 CZ2 TRP A 18 4.312 -1.960 -5.539 1.00 0.00 C ATOM 298 CZ3 TRP A 18 5.014 -0.284 -7.145 1.00 0.00 C ATOM 299 CH2 TRP A 18 5.117 -1.580 -6.618 1.00 0.00 C ATOM 0 H TRP A 18 0.335 4.311 -5.029 1.00 0.00 H new ATOM 0 HA TRP A 18 1.191 2.430 -6.920 1.00 0.00 H new ATOM 0 HB2 TRP A 18 2.634 3.027 -5.093 1.00 0.00 H new ATOM 0 HB3 TRP A 18 1.396 2.707 -3.894 1.00 0.00 H new ATOM 0 HD1 TRP A 18 1.055 0.276 -3.080 1.00 0.00 H new ATOM 0 HE1 TRP A 18 2.353 -1.934 -3.385 1.00 0.00 H new ATOM 0 HE3 TRP A 18 4.039 1.632 -7.001 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 4.387 -2.956 -5.129 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 5.634 0.007 -7.980 1.00 0.00 H new ATOM 0 HH2 TRP A 18 5.817 -2.283 -7.045 1.00 0.00 H new ATOM 310 N ALA A 19 -1.110 1.324 -4.821 1.00 0.00 N ATOM 311 CA ALA A 19 -2.064 0.243 -4.616 1.00 0.00 C ATOM 312 C ALA A 19 -2.993 0.122 -5.809 1.00 0.00 C ATOM 313 O ALA A 19 -3.293 -0.981 -6.267 1.00 0.00 O ATOM 314 CB ALA A 19 -2.890 0.514 -3.356 1.00 0.00 C ATOM 0 H ALA A 19 -1.171 2.083 -4.143 1.00 0.00 H new ATOM 0 HA ALA A 19 -1.512 -0.690 -4.500 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.602 -0.297 -3.207 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.227 0.578 -2.493 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -3.430 1.454 -3.470 1.00 0.00 H new ATOM 320 N LYS A 20 -3.453 1.258 -6.312 1.00 0.00 N ATOM 321 CA LYS A 20 -4.354 1.257 -7.453 1.00 0.00 C ATOM 322 C LYS A 20 -3.676 0.656 -8.674 1.00 0.00 C ATOM 323 O LYS A 20 -4.274 -0.146 -9.394 1.00 0.00 O ATOM 324 CB LYS A 20 -4.818 2.684 -7.765 1.00 0.00 C ATOM 325 CG LYS A 20 -5.864 2.658 -8.889 1.00 0.00 C ATOM 326 CD LYS A 20 -6.368 4.080 -9.168 1.00 0.00 C ATOM 327 CE LYS A 20 -7.429 4.043 -10.275 1.00 0.00 C ATOM 328 NZ LYS A 20 -7.908 5.428 -10.560 1.00 0.00 N ATOM 0 H LYS A 20 -3.220 2.183 -5.952 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.221 0.647 -7.201 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -5.243 3.141 -6.871 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.967 3.296 -8.063 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.428 2.234 -9.793 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.698 2.016 -8.606 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.790 4.511 -8.260 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -5.537 4.719 -9.468 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -7.010 3.600 -11.178 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -8.265 3.414 -9.969 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -8.627 5.399 -11.311 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -8.323 5.836 -9.698 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -7.108 6.015 -10.870 1.00 0.00 H new ATOM 342 N SER A 21 -2.428 1.055 -8.910 1.00 0.00 N ATOM 343 CA SER A 21 -1.681 0.565 -10.059 1.00 0.00 C ATOM 344 C SER A 21 -1.463 -0.946 -9.981 1.00 0.00 C ATOM 345 O SER A 21 -1.587 -1.648 -10.983 1.00 0.00 O ATOM 346 CB SER A 21 -0.327 1.290 -10.145 1.00 0.00 C ATOM 347 OG SER A 21 0.388 0.829 -11.284 1.00 0.00 O ATOM 0 H SER A 21 -1.917 1.714 -8.322 1.00 0.00 H new ATOM 0 HA SER A 21 -2.264 0.771 -10.957 1.00 0.00 H new ATOM 0 HB2 SER A 21 -0.483 2.367 -10.212 1.00 0.00 H new ATOM 0 HB3 SER A 21 0.253 1.108 -9.240 1.00 0.00 H new ATOM 0 HG SER A 21 1.250 1.292 -11.339 1.00 0.00 H new ATOM 353 N HIS A 22 -1.125 -1.443 -8.795 1.00 0.00 N ATOM 354 CA HIS A 22 -0.875 -2.874 -8.618 1.00 0.00 C ATOM 355 C HIS A 22 -1.767 -3.444 -7.526 1.00 0.00 C ATOM 356 O HIS A 22 -1.363 -3.535 -6.367 1.00 0.00 O ATOM 357 CB HIS A 22 0.597 -3.091 -8.255 1.00 0.00 C ATOM 358 CG HIS A 22 1.460 -2.707 -9.423 1.00 0.00 C ATOM 359 ND1 HIS A 22 1.527 -3.484 -10.568 1.00 0.00 N ATOM 360 CD2 HIS A 22 2.301 -1.643 -9.643 1.00 0.00 C ATOM 361 CE1 HIS A 22 2.383 -2.886 -11.417 1.00 0.00 C ATOM 362 NE2 HIS A 22 2.884 -1.760 -10.901 1.00 0.00 N ATOM 0 H HIS A 22 -1.018 -0.884 -7.948 1.00 0.00 H new ATOM 0 HA HIS A 22 -1.103 -3.390 -9.551 1.00 0.00 H new ATOM 0 HB2 HIS A 22 0.860 -2.493 -7.382 1.00 0.00 H new ATOM 0 HB3 HIS A 22 0.768 -4.134 -7.990 1.00 0.00 H new ATOM 0 HD2 HIS A 22 2.482 -0.838 -8.946 1.00 0.00 H new ATOM 0 HE1 HIS A 22 2.634 -3.269 -12.395 1.00 0.00 H new ATOM 0 HE2 HIS A 22 3.551 -1.123 -11.336 1.00 0.00 H new ATOM 371 N VAL A 23 -2.974 -3.838 -7.907 1.00 0.00 N ATOM 372 CA VAL A 23 -3.909 -4.414 -6.951 1.00 0.00 C ATOM 373 C VAL A 23 -3.376 -5.749 -6.443 1.00 0.00 C ATOM 374 O VAL A 23 -3.704 -6.217 -5.345 1.00 0.00 O ATOM 375 CB VAL A 23 -5.284 -4.614 -7.592 1.00 0.00 C ATOM 376 CG1 VAL A 23 -5.859 -3.271 -8.048 1.00 0.00 C ATOM 377 CG2 VAL A 23 -5.150 -5.542 -8.796 1.00 0.00 C ATOM 0 H VAL A 23 -3.326 -3.770 -8.862 1.00 0.00 H new ATOM 0 HA VAL A 23 -4.014 -3.725 -6.113 1.00 0.00 H new ATOM 0 HB VAL A 23 -5.957 -5.055 -6.856 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -6.837 -3.429 -8.502 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -5.961 -2.608 -7.189 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -5.189 -2.818 -8.779 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -6.128 -5.686 -9.255 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -4.470 -5.098 -9.523 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -4.756 -6.505 -8.471 1.00 0.00 H new ATOM 387 N GLY A 24 -2.547 -6.380 -7.271 1.00 0.00 N ATOM 388 CA GLY A 24 -1.951 -7.661 -6.918 1.00 0.00 C ATOM 389 C GLY A 24 -1.104 -7.524 -5.654 1.00 0.00 C ATOM 390 O GLY A 24 -1.112 -8.389 -4.786 1.00 0.00 O ATOM 0 H GLY A 24 -2.275 -6.025 -8.188 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -2.734 -8.402 -6.760 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -1.333 -8.021 -7.741 1.00 0.00 H new ATOM 394 N LYS A 25 -0.365 -6.428 -5.541 1.00 0.00 N ATOM 395 CA LYS A 25 0.471 -6.212 -4.364 1.00 0.00 C ATOM 396 C LYS A 25 -0.384 -6.098 -3.101 1.00 0.00 C ATOM 397 O LYS A 25 -0.014 -6.613 -2.036 1.00 0.00 O ATOM 398 CB LYS A 25 1.279 -4.929 -4.546 1.00 0.00 C ATOM 399 CG LYS A 25 2.252 -5.061 -5.730 1.00 0.00 C ATOM 400 CD LYS A 25 3.526 -5.799 -5.305 1.00 0.00 C ATOM 401 CE LYS A 25 4.469 -5.899 -6.508 1.00 0.00 C ATOM 402 NZ LYS A 25 4.853 -4.528 -6.952 1.00 0.00 N ATOM 0 H LYS A 25 -0.326 -5.684 -6.238 1.00 0.00 H new ATOM 0 HA LYS A 25 1.141 -7.065 -4.253 1.00 0.00 H new ATOM 0 HB2 LYS A 25 0.604 -4.090 -4.715 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.836 -4.712 -3.634 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.769 -5.599 -6.546 1.00 0.00 H new ATOM 0 HG3 LYS A 25 2.508 -4.071 -6.109 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.014 -5.268 -4.487 1.00 0.00 H new ATOM 0 HD3 LYS A 25 3.279 -6.795 -4.936 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.359 -6.469 -6.240 1.00 0.00 H new ATOM 0 HE3 LYS A 25 3.981 -6.434 -7.323 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 4.448 -4.341 -7.892 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 4.490 -3.829 -6.273 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 5.889 -4.457 -7.001 1.00 0.00 H new ATOM 416 N VAL A 26 -1.528 -5.422 -3.239 1.00 0.00 N ATOM 417 CA VAL A 26 -2.444 -5.228 -2.126 1.00 0.00 C ATOM 418 C VAL A 26 -2.937 -6.583 -1.649 1.00 0.00 C ATOM 419 O VAL A 26 -2.975 -6.860 -0.440 1.00 0.00 O ATOM 420 CB VAL A 26 -3.642 -4.379 -2.564 1.00 0.00 C ATOM 421 CG1 VAL A 26 -4.673 -4.356 -1.432 1.00 0.00 C ATOM 422 CG2 VAL A 26 -3.167 -2.948 -2.869 1.00 0.00 C ATOM 0 H VAL A 26 -1.837 -5.001 -4.115 1.00 0.00 H new ATOM 0 HA VAL A 26 -1.923 -4.712 -1.320 1.00 0.00 H new ATOM 0 HB VAL A 26 -4.094 -4.803 -3.460 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -5.530 -3.754 -1.733 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -5.001 -5.373 -1.218 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -4.223 -3.924 -0.538 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.017 -2.341 -3.181 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -2.721 -2.514 -1.974 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -2.426 -2.973 -3.668 1.00 0.00 H new ATOM 432 N TRP A 27 -3.310 -7.410 -2.613 1.00 0.00 N ATOM 433 CA TRP A 27 -3.810 -8.747 -2.302 1.00 0.00 C ATOM 434 C TRP A 27 -2.741 -9.577 -1.607 1.00 0.00 C ATOM 435 O TRP A 27 -3.024 -10.283 -0.644 1.00 0.00 O ATOM 436 CB TRP A 27 -4.275 -9.462 -3.567 1.00 0.00 C ATOM 437 CG TRP A 27 -5.603 -8.921 -4.004 1.00 0.00 C ATOM 438 CD1 TRP A 27 -5.941 -7.610 -4.042 1.00 0.00 C ATOM 439 CD2 TRP A 27 -6.775 -9.652 -4.484 1.00 0.00 C ATOM 440 NE1 TRP A 27 -7.231 -7.491 -4.515 1.00 0.00 N ATOM 441 CE2 TRP A 27 -7.786 -8.716 -4.802 1.00 0.00 C ATOM 442 CE3 TRP A 27 -7.055 -11.018 -4.671 1.00 0.00 C ATOM 443 CZ2 TRP A 27 -9.025 -9.117 -5.297 1.00 0.00 C ATOM 444 CZ3 TRP A 27 -8.304 -11.425 -5.171 1.00 0.00 C ATOM 445 CH2 TRP A 27 -9.287 -10.474 -5.481 1.00 0.00 C ATOM 0 H TRP A 27 -3.278 -7.186 -3.608 1.00 0.00 H new ATOM 0 HA TRP A 27 -4.660 -8.633 -1.630 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -3.540 -9.329 -4.361 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -4.353 -10.533 -3.381 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -5.303 -6.790 -3.749 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -7.715 -6.602 -4.637 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -6.306 -11.758 -4.429 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -9.778 -8.381 -5.537 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -8.508 -12.475 -5.317 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -10.246 -10.792 -5.862 1.00 0.00 H new ATOM 456 N GLU A 28 -1.509 -9.499 -2.116 1.00 0.00 N ATOM 457 CA GLU A 28 -0.402 -10.253 -1.547 1.00 0.00 C ATOM 458 C GLU A 28 -0.178 -9.887 -0.082 1.00 0.00 C ATOM 459 O GLU A 28 0.002 -10.771 0.757 1.00 0.00 O ATOM 460 CB GLU A 28 0.883 -9.977 -2.345 1.00 0.00 C ATOM 461 CG GLU A 28 2.014 -10.870 -1.829 1.00 0.00 C ATOM 462 CD GLU A 28 3.268 -10.654 -2.669 1.00 0.00 C ATOM 463 OE1 GLU A 28 4.194 -11.436 -2.527 1.00 0.00 O ATOM 464 OE2 GLU A 28 3.280 -9.715 -3.448 1.00 0.00 O ATOM 0 H GLU A 28 -1.259 -8.922 -2.919 1.00 0.00 H new ATOM 0 HA GLU A 28 -0.653 -11.312 -1.603 1.00 0.00 H new ATOM 0 HB2 GLU A 28 0.712 -10.167 -3.405 1.00 0.00 H new ATOM 0 HB3 GLU A 28 1.163 -8.928 -2.250 1.00 0.00 H new ATOM 0 HG2 GLU A 28 2.222 -10.641 -0.784 1.00 0.00 H new ATOM 0 HG3 GLU A 28 1.712 -11.916 -1.873 1.00 0.00 H new ATOM 471 N TRP A 29 -0.182 -8.591 0.246 1.00 0.00 N ATOM 472 CA TRP A 29 0.042 -8.208 1.637 1.00 0.00 C ATOM 473 C TRP A 29 -1.108 -8.675 2.517 1.00 0.00 C ATOM 474 O TRP A 29 -0.895 -9.126 3.645 1.00 0.00 O ATOM 475 CB TRP A 29 0.212 -6.699 1.811 1.00 0.00 C ATOM 476 CG TRP A 29 1.061 -6.093 0.733 1.00 0.00 C ATOM 477 CD1 TRP A 29 0.694 -5.017 0.004 1.00 0.00 C ATOM 478 CD2 TRP A 29 2.403 -6.456 0.272 1.00 0.00 C ATOM 479 NE1 TRP A 29 1.692 -4.717 -0.900 1.00 0.00 N ATOM 480 CE2 TRP A 29 2.768 -5.570 -0.772 1.00 0.00 C ATOM 481 CE3 TRP A 29 3.324 -7.455 0.639 1.00 0.00 C ATOM 482 CZ2 TRP A 29 3.996 -5.671 -1.426 1.00 0.00 C ATOM 483 CZ3 TRP A 29 4.563 -7.552 -0.015 1.00 0.00 C ATOM 484 CH2 TRP A 29 4.897 -6.664 -1.045 1.00 0.00 C ATOM 0 H TRP A 29 -0.332 -7.820 -0.405 1.00 0.00 H new ATOM 0 HA TRP A 29 0.970 -8.694 1.940 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -0.768 -6.223 1.809 1.00 0.00 H new ATOM 0 HB3 TRP A 29 0.663 -6.496 2.782 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -0.235 -4.476 0.112 1.00 0.00 H new ATOM 0 HE1 TRP A 29 1.640 -3.958 -1.579 1.00 0.00 H new ATOM 0 HE3 TRP A 29 3.077 -8.150 1.427 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 4.247 -4.985 -2.222 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 5.265 -8.318 0.279 1.00 0.00 H new ATOM 0 HH2 TRP A 29 5.851 -6.748 -1.543 1.00 0.00 H new ATOM 495 N LEU A 30 -2.332 -8.570 2.016 1.00 0.00 N ATOM 496 CA LEU A 30 -3.470 -8.993 2.816 1.00 0.00 C ATOM 497 C LEU A 30 -3.383 -10.490 3.108 1.00 0.00 C ATOM 498 O LEU A 30 -3.621 -10.924 4.235 1.00 0.00 O ATOM 499 CB LEU A 30 -4.801 -8.654 2.113 1.00 0.00 C ATOM 500 CG LEU A 30 -5.270 -7.223 2.481 1.00 0.00 C ATOM 501 CD1 LEU A 30 -4.394 -6.170 1.807 1.00 0.00 C ATOM 502 CD2 LEU A 30 -6.717 -7.018 2.015 1.00 0.00 C ATOM 0 H LEU A 30 -2.557 -8.208 1.090 1.00 0.00 H new ATOM 0 HA LEU A 30 -3.443 -8.449 3.760 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -4.678 -8.734 1.033 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -5.564 -9.377 2.401 1.00 0.00 H new ATOM 0 HG LEU A 30 -5.196 -7.113 3.563 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -4.744 -5.175 2.082 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -3.361 -6.294 2.132 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -4.450 -6.288 0.725 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -7.044 -6.011 2.275 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -6.773 -7.150 0.935 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -7.363 -7.747 2.504 1.00 0.00 H new ATOM 514 N LYS A 31 -3.016 -11.275 2.103 1.00 0.00 N ATOM 515 CA LYS A 31 -2.896 -12.712 2.290 1.00 0.00 C ATOM 516 C LYS A 31 -1.832 -13.006 3.347 1.00 0.00 C ATOM 517 O LYS A 31 -2.022 -13.863 4.207 1.00 0.00 O ATOM 518 CB LYS A 31 -2.523 -13.365 0.960 1.00 0.00 C ATOM 519 CG LYS A 31 -2.399 -14.886 1.111 1.00 0.00 C ATOM 520 CD LYS A 31 -3.776 -15.519 1.357 1.00 0.00 C ATOM 521 CE LYS A 31 -3.694 -17.028 1.102 1.00 0.00 C ATOM 522 NZ LYS A 31 -2.844 -17.656 2.156 1.00 0.00 N ATOM 0 H LYS A 31 -2.799 -10.945 1.163 1.00 0.00 H new ATOM 0 HA LYS A 31 -3.847 -13.121 2.631 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -3.279 -13.131 0.211 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -1.580 -12.953 0.600 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -1.953 -15.311 0.212 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -1.731 -15.121 1.940 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -4.099 -15.329 2.381 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -4.519 -15.068 0.700 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -4.692 -17.466 1.113 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -3.273 -17.220 0.115 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -2.839 -18.688 2.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -1.872 -17.293 2.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -3.227 -17.425 3.095 1.00 0.00 H new ATOM 536 N SER A 32 -0.710 -12.294 3.264 1.00 0.00 N ATOM 537 CA SER A 32 0.383 -12.477 4.211 1.00 0.00 C ATOM 538 C SER A 32 -0.083 -12.179 5.638 1.00 0.00 C ATOM 539 O SER A 32 0.236 -12.916 6.568 1.00 0.00 O ATOM 540 CB SER A 32 1.533 -11.531 3.858 1.00 0.00 C ATOM 541 OG SER A 32 2.442 -11.469 4.949 1.00 0.00 O ATOM 0 H SER A 32 -0.536 -11.586 2.551 1.00 0.00 H new ATOM 0 HA SER A 32 0.717 -13.513 4.153 1.00 0.00 H new ATOM 0 HB2 SER A 32 2.046 -11.882 2.962 1.00 0.00 H new ATOM 0 HB3 SER A 32 1.146 -10.537 3.635 1.00 0.00 H new ATOM 0 HG SER A 32 3.181 -10.865 4.725 1.00 0.00 H new ATOM 547 N GLY A 33 -0.835 -11.085 5.803 1.00 0.00 N ATOM 548 CA GLY A 33 -1.327 -10.695 7.127 1.00 0.00 C ATOM 549 C GLY A 33 -0.465 -9.583 7.728 1.00 0.00 C ATOM 550 O GLY A 33 -0.525 -9.316 8.930 1.00 0.00 O ATOM 0 H GLY A 33 -1.113 -10.461 5.045 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -2.360 -10.357 7.050 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -1.324 -11.561 7.789 1.00 0.00 H new ATOM 554 N ALA A 34 0.342 -8.945 6.889 1.00 0.00 N ATOM 555 CA ALA A 34 1.213 -7.871 7.346 1.00 0.00 C ATOM 556 C ALA A 34 0.386 -6.706 7.883 1.00 0.00 C ATOM 557 O ALA A 34 -0.844 -6.773 7.932 1.00 0.00 O ATOM 558 CB ALA A 34 2.095 -7.394 6.183 1.00 0.00 C ATOM 0 H ALA A 34 0.411 -9.152 5.893 1.00 0.00 H new ATOM 0 HA ALA A 34 1.845 -8.247 8.150 1.00 0.00 H new ATOM 0 HB1 ALA A 34 2.746 -6.590 6.526 1.00 0.00 H new ATOM 0 HB2 ALA A 34 2.702 -8.224 5.823 1.00 0.00 H new ATOM 0 HB3 ALA A 34 1.463 -7.028 5.373 1.00 0.00 H new ATOM 564 N THR A 35 1.062 -5.629 8.275 1.00 0.00 N ATOM 565 CA THR A 35 0.366 -4.453 8.786 1.00 0.00 C ATOM 566 C THR A 35 0.321 -3.371 7.717 1.00 0.00 C ATOM 567 O THR A 35 1.184 -3.312 6.843 1.00 0.00 O ATOM 568 CB THR A 35 1.076 -3.904 10.028 1.00 0.00 C ATOM 569 OG1 THR A 35 2.378 -3.450 9.680 1.00 0.00 O ATOM 570 CG2 THR A 35 1.182 -4.998 11.081 1.00 0.00 C ATOM 0 H THR A 35 2.078 -5.547 8.249 1.00 0.00 H new ATOM 0 HA THR A 35 -0.649 -4.746 9.056 1.00 0.00 H new ATOM 0 HB THR A 35 0.501 -3.069 10.428 1.00 0.00 H new ATOM 0 HG1 THR A 35 2.826 -3.099 10.478 1.00 0.00 H new ATOM 0 HG21 THR A 35 1.687 -4.606 11.964 1.00 0.00 H new ATOM 0 HG22 THR A 35 0.183 -5.337 11.355 1.00 0.00 H new ATOM 0 HG23 THR A 35 1.752 -5.836 10.679 1.00 0.00 H new ATOM 578 N TYR A 36 -0.688 -2.512 7.796 1.00 0.00 N ATOM 579 CA TYR A 36 -0.844 -1.425 6.829 1.00 0.00 C ATOM 580 C TYR A 36 0.386 -0.513 6.845 1.00 0.00 C ATOM 581 O TYR A 36 0.890 -0.107 5.795 1.00 0.00 O ATOM 582 CB TYR A 36 -2.105 -0.618 7.163 1.00 0.00 C ATOM 583 CG TYR A 36 -3.269 -1.554 7.400 1.00 0.00 C ATOM 584 CD1 TYR A 36 -3.641 -2.489 6.426 1.00 0.00 C ATOM 585 CD2 TYR A 36 -3.978 -1.481 8.605 1.00 0.00 C ATOM 586 CE1 TYR A 36 -4.715 -3.354 6.661 1.00 0.00 C ATOM 587 CE2 TYR A 36 -5.056 -2.346 8.838 1.00 0.00 C ATOM 588 CZ TYR A 36 -5.423 -3.284 7.864 1.00 0.00 C ATOM 589 OH TYR A 36 -6.477 -4.143 8.090 1.00 0.00 O ATOM 0 H TYR A 36 -1.410 -2.544 8.516 1.00 0.00 H new ATOM 0 HA TYR A 36 -0.943 -1.850 5.830 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -1.932 -0.007 8.049 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -2.337 0.065 6.346 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -3.099 -2.542 5.494 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -3.694 -0.758 9.355 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -4.998 -4.078 5.911 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -5.603 -2.290 9.767 1.00 0.00 H new ATOM 0 HH TYR A 36 -6.861 -3.964 8.974 1.00 0.00 H new ATOM 599 N GLU A 37 0.861 -0.201 8.047 1.00 0.00 N ATOM 600 CA GLU A 37 2.031 0.650 8.197 1.00 0.00 C ATOM 601 C GLU A 37 3.248 0.019 7.553 1.00 0.00 C ATOM 602 O GLU A 37 3.948 0.635 6.771 1.00 0.00 O ATOM 603 CB GLU A 37 2.308 0.891 9.686 1.00 0.00 C ATOM 604 CG GLU A 37 3.480 1.860 9.840 1.00 0.00 C ATOM 605 CD GLU A 37 3.758 2.123 11.317 1.00 0.00 C ATOM 606 OE1 GLU A 37 4.533 3.021 11.598 1.00 0.00 O ATOM 607 OE2 GLU A 37 3.189 1.429 12.145 1.00 0.00 O ATOM 0 H GLU A 37 0.455 -0.524 8.925 1.00 0.00 H new ATOM 0 HA GLU A 37 1.829 1.599 7.700 1.00 0.00 H new ATOM 0 HB2 GLU A 37 1.420 1.298 10.170 1.00 0.00 H new ATOM 0 HB3 GLU A 37 2.536 -0.053 10.181 1.00 0.00 H new ATOM 0 HG2 GLU A 37 4.369 1.446 9.364 1.00 0.00 H new ATOM 0 HG3 GLU A 37 3.255 2.798 9.333 1.00 0.00 H new ATOM 614 N GLN A 38 3.508 -1.221 7.875 1.00 0.00 N ATOM 615 CA GLN A 38 4.662 -1.874 7.316 1.00 0.00 C ATOM 616 C GLN A 38 4.597 -1.911 5.794 1.00 0.00 C ATOM 617 O GLN A 38 5.615 -1.728 5.116 1.00 0.00 O ATOM 618 CB GLN A 38 4.748 -3.287 7.874 1.00 0.00 C ATOM 619 CG GLN A 38 6.036 -3.952 7.392 1.00 0.00 C ATOM 620 CD GLN A 38 6.129 -5.391 7.893 1.00 0.00 C ATOM 621 OE1 GLN A 38 5.157 -6.146 7.824 1.00 0.00 O ATOM 622 NE2 GLN A 38 7.259 -5.820 8.387 1.00 0.00 N ATOM 0 H GLN A 38 2.948 -1.790 8.510 1.00 0.00 H new ATOM 0 HA GLN A 38 5.553 -1.310 7.591 1.00 0.00 H new ATOM 0 HB2 GLN A 38 4.727 -3.260 8.963 1.00 0.00 H new ATOM 0 HB3 GLN A 38 3.884 -3.869 7.552 1.00 0.00 H new ATOM 0 HG2 GLN A 38 6.070 -3.939 6.303 1.00 0.00 H new ATOM 0 HG3 GLN A 38 6.897 -3.384 7.745 1.00 0.00 H new ATOM 0 HE21 GLN A 38 8.062 -5.193 8.443 1.00 0.00 H new ATOM 0 HE22 GLN A 38 7.339 -6.782 8.717 1.00 0.00 H new ATOM 631 N ILE A 39 3.414 -2.177 5.261 1.00 0.00 N ATOM 632 CA ILE A 39 3.250 -2.271 3.824 1.00 0.00 C ATOM 633 C ILE A 39 3.535 -0.926 3.152 1.00 0.00 C ATOM 634 O ILE A 39 4.256 -0.867 2.140 1.00 0.00 O ATOM 635 CB ILE A 39 1.839 -2.740 3.517 1.00 0.00 C ATOM 636 CG1 ILE A 39 1.658 -4.171 4.023 1.00 0.00 C ATOM 637 CG2 ILE A 39 1.614 -2.745 2.005 1.00 0.00 C ATOM 638 CD1 ILE A 39 0.161 -4.461 4.147 1.00 0.00 C ATOM 0 H ILE A 39 2.561 -2.330 5.800 1.00 0.00 H new ATOM 0 HA ILE A 39 3.965 -2.991 3.427 1.00 0.00 H new ATOM 0 HB ILE A 39 1.132 -2.068 4.003 1.00 0.00 H new ATOM 0 HG12 ILE A 39 2.124 -4.877 3.335 1.00 0.00 H new ATOM 0 HG13 ILE A 39 2.148 -4.295 4.988 1.00 0.00 H new ATOM 0 HG21 ILE A 39 0.600 -3.082 1.789 1.00 0.00 H new ATOM 0 HG22 ILE A 39 1.752 -1.737 1.613 1.00 0.00 H new ATOM 0 HG23 ILE A 39 2.329 -3.419 1.533 1.00 0.00 H new ATOM 0 HD11 ILE A 39 0.016 -5.479 4.507 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -0.288 -3.760 4.850 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -0.313 -4.350 3.172 1.00 0.00 H new ATOM 650 N LYS A 40 3.024 0.188 3.713 1.00 0.00 N ATOM 651 CA LYS A 40 3.335 1.471 3.086 1.00 0.00 C ATOM 652 C LYS A 40 4.798 1.775 3.250 1.00 0.00 C ATOM 653 O LYS A 40 5.346 2.426 2.388 1.00 0.00 O ATOM 654 CB LYS A 40 2.547 2.666 3.591 1.00 0.00 C ATOM 655 CG LYS A 40 2.596 2.754 5.101 1.00 0.00 C ATOM 656 CD LYS A 40 2.194 4.177 5.530 1.00 0.00 C ATOM 657 CE LYS A 40 3.426 5.094 5.538 1.00 0.00 C ATOM 658 NZ LYS A 40 3.073 6.400 6.164 1.00 0.00 N ATOM 0 H LYS A 40 2.433 0.223 4.544 1.00 0.00 H new ATOM 0 HA LYS A 40 3.046 1.337 2.044 1.00 0.00 H new ATOM 0 HB2 LYS A 40 2.951 3.581 3.157 1.00 0.00 H new ATOM 0 HB3 LYS A 40 1.511 2.587 3.262 1.00 0.00 H new ATOM 0 HG2 LYS A 40 1.921 2.022 5.544 1.00 0.00 H new ATOM 0 HG3 LYS A 40 3.598 2.521 5.460 1.00 0.00 H new ATOM 0 HD2 LYS A 40 1.442 4.572 4.847 1.00 0.00 H new ATOM 0 HD3 LYS A 40 1.743 4.152 6.522 1.00 0.00 H new ATOM 0 HE2 LYS A 40 4.239 4.623 6.090 1.00 0.00 H new ATOM 0 HE3 LYS A 40 3.781 5.252 4.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 3.908 7.020 6.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 2.310 6.851 5.620 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 2.754 6.242 7.141 1.00 0.00 H new ATOM 672 N GLU A 41 5.380 1.357 4.379 1.00 0.00 N ATOM 673 CA GLU A 41 6.785 1.611 4.635 1.00 0.00 C ATOM 674 C GLU A 41 7.605 1.019 3.496 1.00 0.00 C ATOM 675 O GLU A 41 8.446 1.702 2.937 1.00 0.00 O ATOM 676 CB GLU A 41 7.215 0.970 5.952 1.00 0.00 C ATOM 677 CG GLU A 41 8.684 1.286 6.211 1.00 0.00 C ATOM 678 CD GLU A 41 9.107 0.702 7.550 1.00 0.00 C ATOM 679 OE1 GLU A 41 8.228 0.342 8.321 1.00 0.00 O ATOM 680 OE2 GLU A 41 10.298 0.623 7.790 1.00 0.00 O ATOM 0 H GLU A 41 4.898 0.847 5.119 1.00 0.00 H new ATOM 0 HA GLU A 41 6.947 2.687 4.702 1.00 0.00 H new ATOM 0 HB2 GLU A 41 6.601 1.346 6.770 1.00 0.00 H new ATOM 0 HB3 GLU A 41 7.065 -0.109 5.910 1.00 0.00 H new ATOM 0 HG2 GLU A 41 9.301 0.873 5.413 1.00 0.00 H new ATOM 0 HG3 GLU A 41 8.840 2.365 6.209 1.00 0.00 H new ATOM 687 N TRP A 42 7.343 -0.243 3.158 1.00 0.00 N ATOM 688 CA TRP A 42 8.080 -0.883 2.073 1.00 0.00 C ATOM 689 C TRP A 42 7.872 -0.110 0.781 1.00 0.00 C ATOM 690 O TRP A 42 8.814 0.131 0.024 1.00 0.00 O ATOM 691 CB TRP A 42 7.585 -2.319 1.827 1.00 0.00 C ATOM 692 CG TRP A 42 7.846 -3.237 2.987 1.00 0.00 C ATOM 693 CD1 TRP A 42 8.927 -3.221 3.808 1.00 0.00 C ATOM 694 CD2 TRP A 42 7.006 -4.339 3.442 1.00 0.00 C ATOM 695 NE1 TRP A 42 8.794 -4.243 4.734 1.00 0.00 N ATOM 696 CE2 TRP A 42 7.625 -4.953 4.549 1.00 0.00 C ATOM 697 CE3 TRP A 42 5.769 -4.855 3.002 1.00 0.00 C ATOM 698 CZ2 TRP A 42 7.045 -6.041 5.200 1.00 0.00 C ATOM 699 CZ3 TRP A 42 5.183 -5.951 3.654 1.00 0.00 C ATOM 700 CH2 TRP A 42 5.820 -6.542 4.752 1.00 0.00 C ATOM 0 H TRP A 42 6.642 -0.830 3.609 1.00 0.00 H new ATOM 0 HA TRP A 42 9.130 -0.898 2.364 1.00 0.00 H new ATOM 0 HB2 TRP A 42 6.515 -2.298 1.621 1.00 0.00 H new ATOM 0 HB3 TRP A 42 8.073 -2.718 0.938 1.00 0.00 H new ATOM 0 HD1 TRP A 42 9.753 -2.527 3.749 1.00 0.00 H new ATOM 0 HE1 TRP A 42 9.477 -4.446 5.464 1.00 0.00 H new ATOM 0 HE3 TRP A 42 5.269 -4.404 2.158 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 7.540 -6.494 6.046 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 4.237 -6.340 3.307 1.00 0.00 H new ATOM 0 HH2 TRP A 42 5.365 -7.384 5.252 1.00 0.00 H new ATOM 711 N ILE A 43 6.629 0.273 0.545 1.00 0.00 N ATOM 712 CA ILE A 43 6.289 0.993 -0.678 1.00 0.00 C ATOM 713 C ILE A 43 6.992 2.343 -0.784 1.00 0.00 C ATOM 714 O ILE A 43 7.547 2.675 -1.826 1.00 0.00 O ATOM 715 CB ILE A 43 4.775 1.210 -0.731 1.00 0.00 C ATOM 716 CG1 ILE A 43 4.088 -0.138 -0.899 1.00 0.00 C ATOM 717 CG2 ILE A 43 4.399 2.110 -1.913 1.00 0.00 C ATOM 718 CD1 ILE A 43 2.578 0.031 -0.718 1.00 0.00 C ATOM 0 H ILE A 43 5.844 0.102 1.174 1.00 0.00 H new ATOM 0 HA ILE A 43 6.627 0.384 -1.516 1.00 0.00 H new ATOM 0 HB ILE A 43 4.456 1.690 0.194 1.00 0.00 H new ATOM 0 HG12 ILE A 43 4.303 -0.547 -1.886 1.00 0.00 H new ATOM 0 HG13 ILE A 43 4.475 -0.849 -0.169 1.00 0.00 H new ATOM 0 HG21 ILE A 43 3.318 2.252 -1.933 1.00 0.00 H new ATOM 0 HG22 ILE A 43 4.890 3.077 -1.805 1.00 0.00 H new ATOM 0 HG23 ILE A 43 4.721 1.642 -2.843 1.00 0.00 H new ATOM 0 HD11 ILE A 43 2.087 -0.935 -0.838 1.00 0.00 H new ATOM 0 HD12 ILE A 43 2.372 0.421 0.279 1.00 0.00 H new ATOM 0 HD13 ILE A 43 2.198 0.727 -1.465 1.00 0.00 H new ATOM 730 N GLU A 44 6.973 3.121 0.273 1.00 0.00 N ATOM 731 CA GLU A 44 7.595 4.418 0.227 1.00 0.00 C ATOM 732 C GLU A 44 9.119 4.293 0.115 1.00 0.00 C ATOM 733 O GLU A 44 9.732 5.086 -0.598 1.00 0.00 O ATOM 734 CB GLU A 44 7.099 5.282 1.407 1.00 0.00 C ATOM 735 CG GLU A 44 7.647 4.788 2.765 1.00 0.00 C ATOM 736 CD GLU A 44 8.471 5.879 3.454 1.00 0.00 C ATOM 737 OE1 GLU A 44 9.120 6.643 2.755 1.00 0.00 O ATOM 738 OE2 GLU A 44 8.435 5.932 4.671 1.00 0.00 O ATOM 0 H GLU A 44 6.539 2.880 1.164 1.00 0.00 H new ATOM 0 HA GLU A 44 7.294 4.947 -0.677 1.00 0.00 H new ATOM 0 HB2 GLU A 44 7.403 6.317 1.250 1.00 0.00 H new ATOM 0 HB3 GLU A 44 6.009 5.270 1.431 1.00 0.00 H new ATOM 0 HG2 GLU A 44 6.819 4.491 3.409 1.00 0.00 H new ATOM 0 HG3 GLU A 44 8.265 3.903 2.612 1.00 0.00 H new ATOM 745 N ASN A 45 9.730 3.276 0.762 1.00 0.00 N ATOM 746 CA ASN A 45 11.175 3.077 0.651 1.00 0.00 C ATOM 747 C ASN A 45 11.552 2.759 -0.802 1.00 0.00 C ATOM 748 O ASN A 45 12.526 3.278 -1.336 1.00 0.00 O ATOM 749 CB ASN A 45 11.613 1.926 1.567 1.00 0.00 C ATOM 750 CG ASN A 45 11.641 2.404 3.018 1.00 0.00 C ATOM 751 OD1 ASN A 45 11.636 3.609 3.271 1.00 0.00 O ATOM 752 ND2 ASN A 45 11.646 1.531 3.994 1.00 0.00 N ATOM 0 H ASN A 45 9.249 2.598 1.353 1.00 0.00 H new ATOM 0 HA ASN A 45 11.684 3.991 0.956 1.00 0.00 H new ATOM 0 HB2 ASN A 45 10.927 1.085 1.464 1.00 0.00 H new ATOM 0 HB3 ASN A 45 12.600 1.570 1.272 1.00 0.00 H new ATOM 0 HD21 ASN A 45 11.646 1.849 4.963 1.00 0.00 H new ATOM 0 HD22 ASN A 45 11.650 0.533 3.785 1.00 0.00 H new