USER MOD reduce.3.24.130724 H: found=0, std=0, add=436, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 436 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 1 ARG N :NH3+ 178:sc= 0 (180deg=0) USER MOD Set 1.2: A 49 HIS : no HD1:sc= -0.4 X(o=-0.4,f=-0.29) USER MOD Set 2.1: A 24 THR OG1 : rot 91:sc= 0.0215 USER MOD Set 2.2: A 60 SER OG : rot 180:sc= 0 USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 148:sc= 1.24 USER MOD Single : A 9 ASN : amide:sc= -0.0796 X(o=-0.08,f=0) USER MOD Single : A 12 LYS NZ :NH3+ -159:sc= -0.0755 (180deg=-0.334) USER MOD Single : A 16 SER OG : rot 180:sc= -0.314 USER MOD Single : A 21 ASN :FLIP amide:sc= -0.729! F(o=-1.5,f=-0.73!) USER MOD Single : A 22 ASN :FLIP amide:sc= -0.796 F(o=-2.3,f=-0.8) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=-0.31) USER MOD Single : A 27 HIS : no HD1:sc= -0.166 X(o=-0.17,f=-0.47) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ -176:sc= -3.14! (180deg=-3.35!) USER MOD Single : A 35 SER OG : rot 126:sc= 1.13 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 TYR OH : rot -16:sc= 1.13 USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 180:sc= -0.271 USER MOD Single : A 46 TYR OH : rot 180:sc= -0.138 USER MOD Single : A 54 THR OG1 : rot 108:sc= 1.29 USER MOD Single : A 62 THR OG1 : rot 51:sc= 0.465 USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 7.726 -12.543 -3.876 1.00 0.00 N ATOM 2 CA ARG A 1 8.564 -11.461 -3.300 1.00 0.00 C ATOM 3 C ARG A 1 7.721 -10.481 -2.490 1.00 0.00 C ATOM 4 O ARG A 1 6.639 -10.077 -2.918 1.00 0.00 O ATOM 5 CB ARG A 1 9.270 -10.730 -4.444 1.00 0.00 C ATOM 6 CG ARG A 1 10.656 -11.274 -4.753 1.00 0.00 C ATOM 7 CD ARG A 1 11.136 -10.828 -6.124 1.00 0.00 C ATOM 8 NE ARG A 1 12.413 -11.438 -6.485 1.00 0.00 N ATOM 9 CZ ARG A 1 13.160 -11.041 -7.510 1.00 0.00 C ATOM 10 NH1 ARG A 1 12.764 -10.034 -8.280 1.00 0.00 N ATOM 11 NH2 ARG A 1 14.309 -11.650 -7.770 1.00 0.00 N ATOM 0 H1 ARG A 1 8.321 -13.175 -4.449 1.00 0.00 H new ATOM 0 H2 ARG A 1 7.284 -13.086 -3.107 1.00 0.00 H new ATOM 0 H3 ARG A 1 6.985 -12.127 -4.476 1.00 0.00 H new ATOM 0 HA ARG A 1 9.298 -11.899 -2.623 1.00 0.00 H new ATOM 0 HB2 ARG A 1 8.655 -10.797 -5.341 1.00 0.00 H new ATOM 0 HB3 ARG A 1 9.352 -9.673 -4.192 1.00 0.00 H new ATOM 0 HG2 ARG A 1 11.359 -10.935 -3.992 1.00 0.00 H new ATOM 0 HG3 ARG A 1 10.639 -12.363 -4.709 1.00 0.00 H new ATOM 0 HD2 ARG A 1 10.387 -11.087 -6.872 1.00 0.00 H new ATOM 0 HD3 ARG A 1 11.237 -9.743 -6.137 1.00 0.00 H new ATOM 0 HE ARG A 1 12.751 -12.215 -5.917 1.00 0.00 H new ATOM 0 HH11 ARG A 1 11.882 -9.560 -8.086 1.00 0.00 H new ATOM 0 HH12 ARG A 1 13.342 -9.734 -9.065 1.00 0.00 H new ATOM 0 HH21 ARG A 1 14.620 -12.424 -7.183 1.00 0.00 H new ATOM 0 HH22 ARG A 1 14.881 -11.344 -8.557 1.00 0.00 H new ATOM 27 N ASP A 2 8.224 -10.101 -1.320 1.00 0.00 N ATOM 28 CA ASP A 2 7.517 -9.168 -0.450 1.00 0.00 C ATOM 29 C ASP A 2 7.257 -7.846 -1.164 1.00 0.00 C ATOM 30 O ASP A 2 7.586 -7.688 -2.339 1.00 0.00 O ATOM 31 CB ASP A 2 8.324 -8.915 0.826 1.00 0.00 C ATOM 32 CG ASP A 2 8.670 -10.198 1.555 1.00 0.00 C ATOM 33 OD1 ASP A 2 9.315 -11.074 0.941 1.00 0.00 O ATOM 34 OD2 ASP A 2 8.295 -10.328 2.739 1.00 0.00 O ATOM 0 H ASP A 2 9.119 -10.425 -0.952 1.00 0.00 H new ATOM 0 HA ASP A 2 6.558 -9.615 -0.187 1.00 0.00 H new ATOM 0 HB2 ASP A 2 9.242 -8.385 0.573 1.00 0.00 H new ATOM 0 HB3 ASP A 2 7.754 -8.265 1.490 1.00 0.00 H new ATOM 39 N GLY A 3 6.675 -6.897 -0.441 1.00 0.00 N ATOM 40 CA GLY A 3 6.389 -5.595 -1.013 1.00 0.00 C ATOM 41 C GLY A 3 7.022 -4.479 -0.210 1.00 0.00 C ATOM 42 O GLY A 3 6.332 -3.646 0.377 1.00 0.00 O ATOM 0 H GLY A 3 6.395 -7.006 0.534 1.00 0.00 H new ATOM 0 HA2 GLY A 3 6.757 -5.559 -2.038 1.00 0.00 H new ATOM 0 HA3 GLY A 3 5.310 -5.446 -1.056 1.00 0.00 H new ATOM 46 N TYR A 4 8.346 -4.476 -0.192 1.00 0.00 N ATOM 47 CA TYR A 4 9.115 -3.469 0.533 1.00 0.00 C ATOM 48 C TYR A 4 10.068 -2.754 -0.413 1.00 0.00 C ATOM 49 O TYR A 4 9.963 -1.548 -0.613 1.00 0.00 O ATOM 50 CB TYR A 4 9.896 -4.104 1.679 1.00 0.00 C ATOM 51 CG TYR A 4 9.544 -3.541 3.038 1.00 0.00 C ATOM 52 CD1 TYR A 4 8.372 -3.914 3.685 1.00 0.00 C ATOM 53 CD2 TYR A 4 10.385 -2.635 3.674 1.00 0.00 C ATOM 54 CE1 TYR A 4 8.049 -3.399 4.927 1.00 0.00 C ATOM 55 CE2 TYR A 4 10.068 -2.118 4.916 1.00 0.00 C ATOM 56 CZ TYR A 4 8.900 -2.503 5.537 1.00 0.00 C ATOM 57 OH TYR A 4 8.580 -1.990 6.773 1.00 0.00 O ATOM 0 H TYR A 4 8.918 -5.167 -0.677 1.00 0.00 H new ATOM 0 HA TYR A 4 8.417 -2.744 0.952 1.00 0.00 H new ATOM 0 HB2 TYR A 4 9.712 -5.178 1.681 1.00 0.00 H new ATOM 0 HB3 TYR A 4 10.962 -3.964 1.502 1.00 0.00 H new ATOM 0 HD1 TYR A 4 7.703 -4.617 3.211 1.00 0.00 H new ATOM 0 HD2 TYR A 4 11.301 -2.330 3.190 1.00 0.00 H new ATOM 0 HE1 TYR A 4 7.134 -3.698 5.417 1.00 0.00 H new ATOM 0 HE2 TYR A 4 10.733 -1.416 5.397 1.00 0.00 H new ATOM 0 HH TYR A 4 9.284 -1.374 7.064 1.00 0.00 H new ATOM 67 N PRO A 5 10.999 -3.489 -1.036 1.00 0.00 N ATOM 68 CA PRO A 5 11.937 -2.909 -1.992 1.00 0.00 C ATOM 69 C PRO A 5 11.187 -2.054 -3.004 1.00 0.00 C ATOM 70 O PRO A 5 11.713 -1.064 -3.514 1.00 0.00 O ATOM 71 CB PRO A 5 12.578 -4.131 -2.672 1.00 0.00 C ATOM 72 CG PRO A 5 11.787 -5.315 -2.211 1.00 0.00 C ATOM 73 CD PRO A 5 11.188 -4.929 -0.889 1.00 0.00 C ATOM 0 HA PRO A 5 12.678 -2.259 -1.526 1.00 0.00 H new ATOM 0 HB2 PRO A 5 12.545 -4.037 -3.757 1.00 0.00 H new ATOM 0 HB3 PRO A 5 13.627 -4.229 -2.393 1.00 0.00 H new ATOM 0 HG2 PRO A 5 11.009 -5.568 -2.932 1.00 0.00 H new ATOM 0 HG3 PRO A 5 12.425 -6.193 -2.108 1.00 0.00 H new ATOM 0 HD2 PRO A 5 10.246 -5.445 -0.704 1.00 0.00 H new ATOM 0 HD3 PRO A 5 11.851 -5.168 -0.058 1.00 0.00 H new ATOM 81 N LEU A 6 9.934 -2.453 -3.257 1.00 0.00 N ATOM 82 CA LEU A 6 9.029 -1.762 -4.176 1.00 0.00 C ATOM 83 C LEU A 6 9.772 -0.957 -5.244 1.00 0.00 C ATOM 84 O LEU A 6 10.269 0.138 -4.982 1.00 0.00 O ATOM 85 CB LEU A 6 8.078 -0.860 -3.379 1.00 0.00 C ATOM 86 CG LEU A 6 8.756 0.247 -2.568 1.00 0.00 C ATOM 87 CD1 LEU A 6 8.525 1.607 -3.213 1.00 0.00 C ATOM 88 CD2 LEU A 6 8.251 0.241 -1.132 1.00 0.00 C ATOM 0 H LEU A 6 9.518 -3.276 -2.822 1.00 0.00 H new ATOM 0 HA LEU A 6 8.456 -2.522 -4.708 1.00 0.00 H new ATOM 0 HB2 LEU A 6 7.373 -0.401 -4.072 1.00 0.00 H new ATOM 0 HB3 LEU A 6 7.497 -1.483 -2.699 1.00 0.00 H new ATOM 0 HG LEU A 6 9.829 0.055 -2.556 1.00 0.00 H new ATOM 0 HD11 LEU A 6 9.016 2.379 -2.620 1.00 0.00 H new ATOM 0 HD12 LEU A 6 8.939 1.606 -4.221 1.00 0.00 H new ATOM 0 HD13 LEU A 6 7.455 1.810 -3.260 1.00 0.00 H new ATOM 0 HD21 LEU A 6 8.744 1.034 -0.570 1.00 0.00 H new ATOM 0 HD22 LEU A 6 7.174 0.406 -1.125 1.00 0.00 H new ATOM 0 HD23 LEU A 6 8.474 -0.722 -0.672 1.00 0.00 H new ATOM 100 N ALA A 7 9.834 -1.527 -6.450 1.00 0.00 N ATOM 101 CA ALA A 7 10.505 -0.911 -7.602 1.00 0.00 C ATOM 102 C ALA A 7 10.598 0.608 -7.494 1.00 0.00 C ATOM 103 O ALA A 7 11.643 1.153 -7.138 1.00 0.00 O ATOM 104 CB ALA A 7 9.791 -1.317 -8.884 1.00 0.00 C ATOM 0 H ALA A 7 9.418 -2.435 -6.658 1.00 0.00 H new ATOM 0 HA ALA A 7 11.531 -1.278 -7.618 1.00 0.00 H new ATOM 0 HB1 ALA A 7 10.289 -0.859 -9.739 1.00 0.00 H new ATOM 0 HB2 ALA A 7 9.817 -2.402 -8.987 1.00 0.00 H new ATOM 0 HB3 ALA A 7 8.755 -0.981 -8.846 1.00 0.00 H new ATOM 110 N SER A 8 9.509 1.282 -7.814 1.00 0.00 N ATOM 111 CA SER A 8 9.468 2.739 -7.765 1.00 0.00 C ATOM 112 C SER A 8 9.495 3.244 -6.328 1.00 0.00 C ATOM 113 O SER A 8 8.526 3.086 -5.586 1.00 0.00 O ATOM 114 CB SER A 8 8.218 3.259 -8.475 1.00 0.00 C ATOM 115 OG SER A 8 8.498 4.445 -9.200 1.00 0.00 O ATOM 0 H SER A 8 8.636 0.846 -8.112 1.00 0.00 H new ATOM 0 HA SER A 8 10.354 3.115 -8.276 1.00 0.00 H new ATOM 0 HB2 SER A 8 7.838 2.496 -9.154 1.00 0.00 H new ATOM 0 HB3 SER A 8 7.434 3.453 -7.743 1.00 0.00 H new ATOM 0 HG SER A 8 7.927 4.485 -9.995 1.00 0.00 H new ATOM 121 N ASN A 9 10.607 3.862 -5.942 1.00 0.00 N ATOM 122 CA ASN A 9 10.752 4.399 -4.594 1.00 0.00 C ATOM 123 C ASN A 9 9.667 5.433 -4.314 1.00 0.00 C ATOM 124 O ASN A 9 9.189 5.558 -3.187 1.00 0.00 O ATOM 125 CB ASN A 9 12.134 5.032 -4.419 1.00 0.00 C ATOM 126 CG ASN A 9 13.239 3.995 -4.348 1.00 0.00 C ATOM 127 OD1 ASN A 9 14.173 4.011 -5.149 1.00 0.00 O ATOM 128 ND2 ASN A 9 13.137 3.085 -3.386 1.00 0.00 N ATOM 0 H ASN A 9 11.419 4.003 -6.543 1.00 0.00 H new ATOM 0 HA ASN A 9 10.648 3.579 -3.884 1.00 0.00 H new ATOM 0 HB2 ASN A 9 12.328 5.710 -5.250 1.00 0.00 H new ATOM 0 HB3 ASN A 9 12.143 5.632 -3.509 1.00 0.00 H new ATOM 0 HD21 ASN A 9 13.850 2.362 -3.290 1.00 0.00 H new ATOM 0 HD22 ASN A 9 12.345 3.109 -2.743 1.00 0.00 H new ATOM 135 N GLY A 10 9.278 6.165 -5.353 1.00 0.00 N ATOM 136 CA GLY A 10 8.247 7.174 -5.208 1.00 0.00 C ATOM 137 C GLY A 10 6.855 6.576 -5.221 1.00 0.00 C ATOM 138 O GLY A 10 6.095 6.772 -6.169 1.00 0.00 O ATOM 0 H GLY A 10 9.660 6.076 -6.295 1.00 0.00 H new ATOM 0 HA2 GLY A 10 8.399 7.715 -4.274 1.00 0.00 H new ATOM 0 HA3 GLY A 10 8.336 7.901 -6.016 1.00 0.00 H new ATOM 142 N CYS A 11 6.523 5.840 -4.165 1.00 0.00 N ATOM 143 CA CYS A 11 5.215 5.203 -4.050 1.00 0.00 C ATOM 144 C CYS A 11 5.051 4.101 -5.092 1.00 0.00 C ATOM 145 O CYS A 11 5.195 4.341 -6.291 1.00 0.00 O ATOM 146 CB CYS A 11 4.095 6.237 -4.211 1.00 0.00 C ATOM 147 SG CYS A 11 3.269 6.685 -2.649 1.00 0.00 S ATOM 0 H CYS A 11 7.144 5.669 -3.374 1.00 0.00 H new ATOM 0 HA CYS A 11 5.149 4.758 -3.057 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.509 7.139 -4.663 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.351 5.846 -4.905 1.00 0.00 H new ATOM 152 N LYS A 12 4.733 2.898 -4.629 1.00 0.00 N ATOM 153 CA LYS A 12 4.531 1.764 -5.524 1.00 0.00 C ATOM 154 C LYS A 12 3.073 1.695 -5.954 1.00 0.00 C ATOM 155 O LYS A 12 2.764 1.658 -7.144 1.00 0.00 O ATOM 156 CB LYS A 12 4.932 0.459 -4.834 1.00 0.00 C ATOM 157 CG LYS A 12 5.381 -0.629 -5.798 1.00 0.00 C ATOM 158 CD LYS A 12 4.863 -1.999 -5.379 1.00 0.00 C ATOM 159 CE LYS A 12 5.992 -2.905 -4.914 1.00 0.00 C ATOM 160 NZ LYS A 12 5.538 -4.309 -4.720 1.00 0.00 N ATOM 0 H LYS A 12 4.609 2.682 -3.640 1.00 0.00 H new ATOM 0 HA LYS A 12 5.159 1.900 -6.405 1.00 0.00 H new ATOM 0 HB2 LYS A 12 5.738 0.664 -4.130 1.00 0.00 H new ATOM 0 HB3 LYS A 12 4.087 0.091 -4.253 1.00 0.00 H new ATOM 0 HG2 LYS A 12 5.025 -0.396 -6.802 1.00 0.00 H new ATOM 0 HG3 LYS A 12 6.470 -0.649 -5.843 1.00 0.00 H new ATOM 0 HD2 LYS A 12 4.134 -1.883 -4.577 1.00 0.00 H new ATOM 0 HD3 LYS A 12 4.344 -2.464 -6.217 1.00 0.00 H new ATOM 0 HE2 LYS A 12 6.799 -2.883 -5.646 1.00 0.00 H new ATOM 0 HE3 LYS A 12 6.400 -2.524 -3.978 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 6.199 -4.803 -4.087 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.587 -4.311 -4.299 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 5.511 -4.795 -5.639 1.00 0.00 H new ATOM 174 N PHE A 13 2.182 1.697 -4.969 1.00 0.00 N ATOM 175 CA PHE A 13 0.752 1.653 -5.228 1.00 0.00 C ATOM 176 C PHE A 13 0.093 2.943 -4.735 1.00 0.00 C ATOM 177 O PHE A 13 0.745 3.985 -4.662 1.00 0.00 O ATOM 178 CB PHE A 13 0.126 0.429 -4.553 1.00 0.00 C ATOM 179 CG PHE A 13 0.833 -0.859 -4.865 1.00 0.00 C ATOM 180 CD1 PHE A 13 1.055 -1.242 -6.179 1.00 0.00 C ATOM 181 CD2 PHE A 13 1.272 -1.688 -3.846 1.00 0.00 C ATOM 182 CE1 PHE A 13 1.703 -2.428 -6.468 1.00 0.00 C ATOM 183 CE2 PHE A 13 1.920 -2.876 -4.129 1.00 0.00 C ATOM 184 CZ PHE A 13 2.136 -3.245 -5.442 1.00 0.00 C ATOM 0 H PHE A 13 2.429 1.729 -3.980 1.00 0.00 H new ATOM 0 HA PHE A 13 0.587 1.568 -6.302 1.00 0.00 H new ATOM 0 HB2 PHE A 13 0.125 0.581 -3.474 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -0.915 0.346 -4.864 1.00 0.00 H new ATOM 0 HD1 PHE A 13 0.718 -0.607 -6.985 1.00 0.00 H new ATOM 0 HD2 PHE A 13 1.106 -1.403 -2.818 1.00 0.00 H new ATOM 0 HE1 PHE A 13 1.871 -2.716 -7.495 1.00 0.00 H new ATOM 0 HE2 PHE A 13 2.256 -3.514 -3.325 1.00 0.00 H new ATOM 0 HZ PHE A 13 2.643 -4.172 -5.666 1.00 0.00 H new ATOM 194 N GLY A 14 -1.193 2.879 -4.408 1.00 0.00 N ATOM 195 CA GLY A 14 -1.895 4.060 -3.940 1.00 0.00 C ATOM 196 C GLY A 14 -1.560 4.435 -2.509 1.00 0.00 C ATOM 197 O GLY A 14 -0.407 4.726 -2.189 1.00 0.00 O ATOM 0 H GLY A 14 -1.761 2.033 -4.458 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.654 4.899 -4.593 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -2.969 3.891 -4.021 1.00 0.00 H new ATOM 201 N CYS A 15 -2.578 4.453 -1.647 1.00 0.00 N ATOM 202 CA CYS A 15 -2.390 4.824 -0.248 1.00 0.00 C ATOM 203 C CYS A 15 -2.048 6.313 -0.156 1.00 0.00 C ATOM 204 O CYS A 15 -2.869 7.159 -0.512 1.00 0.00 O ATOM 205 CB CYS A 15 -1.315 3.937 0.400 1.00 0.00 C ATOM 206 SG CYS A 15 -1.247 4.026 2.223 1.00 0.00 S ATOM 0 H CYS A 15 -3.538 4.215 -1.895 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.314 4.659 0.307 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.492 2.902 0.107 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.341 4.219 -0.000 1.00 0.00 H new ATOM 211 N SER A 16 -0.849 6.637 0.304 1.00 0.00 N ATOM 212 CA SER A 16 -0.424 8.031 0.418 1.00 0.00 C ATOM 213 C SER A 16 -1.123 8.726 1.583 1.00 0.00 C ATOM 214 O SER A 16 -0.480 9.150 2.543 1.00 0.00 O ATOM 215 CB SER A 16 -0.711 8.788 -0.882 1.00 0.00 C ATOM 216 OG SER A 16 -0.593 7.934 -2.007 1.00 0.00 O ATOM 0 H SER A 16 -0.151 5.957 0.605 1.00 0.00 H new ATOM 0 HA SER A 16 0.650 8.035 0.605 1.00 0.00 H new ATOM 0 HB2 SER A 16 -1.715 9.211 -0.846 1.00 0.00 H new ATOM 0 HB3 SER A 16 -0.017 9.623 -0.981 1.00 0.00 H new ATOM 0 HG SER A 16 -0.783 8.441 -2.824 1.00 0.00 H new ATOM 222 N GLY A 17 -2.443 8.840 1.491 1.00 0.00 N ATOM 223 CA GLY A 17 -3.205 9.487 2.542 1.00 0.00 C ATOM 224 C GLY A 17 -3.194 10.998 2.416 1.00 0.00 C ATOM 225 O GLY A 17 -4.217 11.610 2.111 1.00 0.00 O ATOM 0 H GLY A 17 -2.999 8.496 0.708 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -4.234 9.130 2.513 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -2.796 9.203 3.512 1.00 0.00 H new ATOM 229 N LEU A 18 -2.032 11.598 2.651 1.00 0.00 N ATOM 230 CA LEU A 18 -1.889 13.047 2.559 1.00 0.00 C ATOM 231 C LEU A 18 -1.782 13.491 1.103 1.00 0.00 C ATOM 232 O LEU A 18 -0.769 14.053 0.687 1.00 0.00 O ATOM 233 CB LEU A 18 -0.655 13.508 3.340 1.00 0.00 C ATOM 234 CG LEU A 18 -0.582 13.013 4.785 1.00 0.00 C ATOM 235 CD1 LEU A 18 0.849 13.071 5.296 1.00 0.00 C ATOM 236 CD2 LEU A 18 -1.501 13.835 5.674 1.00 0.00 C ATOM 0 H LEU A 18 -1.177 11.105 2.906 1.00 0.00 H new ATOM 0 HA LEU A 18 -2.777 13.505 2.994 1.00 0.00 H new ATOM 0 HB2 LEU A 18 0.237 13.172 2.811 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.632 14.598 3.344 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.914 11.975 4.813 1.00 0.00 H new ATOM 0 HD11 LEU A 18 0.882 12.715 6.326 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.484 12.440 4.673 1.00 0.00 H new ATOM 0 HD13 LEU A 18 1.208 14.099 5.256 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -1.438 13.470 6.699 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.198 14.881 5.642 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.528 13.744 5.319 1.00 0.00 H new ATOM 248 N GLY A 19 -2.834 13.235 0.334 1.00 0.00 N ATOM 249 CA GLY A 19 -2.837 13.615 -1.066 1.00 0.00 C ATOM 250 C GLY A 19 -4.193 13.430 -1.717 1.00 0.00 C ATOM 251 O GLY A 19 -5.225 13.721 -1.114 1.00 0.00 O ATOM 0 H GLY A 19 -3.684 12.772 0.655 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.534 14.658 -1.156 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.097 13.021 -1.602 1.00 0.00 H new ATOM 255 N GLU A 20 -4.190 12.945 -2.954 1.00 0.00 N ATOM 256 CA GLU A 20 -5.428 12.724 -3.692 1.00 0.00 C ATOM 257 C GLU A 20 -6.056 11.383 -3.322 1.00 0.00 C ATOM 258 O GLU A 20 -5.563 10.675 -2.444 1.00 0.00 O ATOM 259 CB GLU A 20 -5.164 12.778 -5.198 1.00 0.00 C ATOM 260 CG GLU A 20 -5.355 14.161 -5.798 1.00 0.00 C ATOM 261 CD GLU A 20 -5.540 14.123 -7.302 1.00 0.00 C ATOM 262 OE1 GLU A 20 -6.642 13.749 -7.756 1.00 0.00 O ATOM 263 OE2 GLU A 20 -4.583 14.468 -8.026 1.00 0.00 O ATOM 0 H GLU A 20 -3.344 12.697 -3.467 1.00 0.00 H new ATOM 0 HA GLU A 20 -6.127 13.516 -3.422 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -4.145 12.444 -5.392 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -5.830 12.077 -5.701 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -6.224 14.635 -5.341 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -4.491 14.780 -5.557 1.00 0.00 H new ATOM 270 N ASN A 21 -7.147 11.042 -4.000 1.00 0.00 N ATOM 271 CA ASN A 21 -7.847 9.789 -3.750 1.00 0.00 C ATOM 272 C ASN A 21 -7.166 8.635 -4.477 1.00 0.00 C ATOM 273 O ASN A 21 -7.523 8.299 -5.606 1.00 0.00 O ATOM 274 CB ASN A 21 -9.308 9.896 -4.194 1.00 0.00 C ATOM 275 CG ASN A 21 -9.448 10.438 -5.603 1.00 0.00 C ATOM 276 OD1 ASN A 21 -9.703 11.737 -5.715 1.00 0.00 O flip ATOM 277 ND2 ASN A 21 -9.328 9.700 -6.580 1.00 0.00 N flip ATOM 0 H ASN A 21 -7.566 11.619 -4.729 1.00 0.00 H new ATOM 0 HA ASN A 21 -7.816 9.592 -2.678 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -9.774 8.912 -4.138 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -9.848 10.544 -3.503 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -9.132 8.708 -6.449 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -9.424 10.080 -7.521 1.00 0.00 H new ATOM 284 N ASN A 22 -6.182 8.036 -3.820 1.00 0.00 N ATOM 285 CA ASN A 22 -5.442 6.918 -4.399 1.00 0.00 C ATOM 286 C ASN A 22 -5.565 5.662 -3.534 1.00 0.00 C ATOM 287 O ASN A 22 -4.561 5.045 -3.179 1.00 0.00 O ATOM 288 CB ASN A 22 -3.969 7.294 -4.567 1.00 0.00 C ATOM 289 CG ASN A 22 -3.782 8.530 -5.422 1.00 0.00 C ATOM 290 OD1 ASN A 22 -4.425 8.548 -6.585 1.00 0.00 O flip ATOM 291 ND2 ASN A 22 -3.068 9.459 -5.045 1.00 0.00 N flip ATOM 0 H ASN A 22 -5.876 8.304 -2.885 1.00 0.00 H new ATOM 0 HA ASN A 22 -5.873 6.700 -5.376 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -3.526 7.464 -3.586 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -3.433 6.459 -5.018 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -2.592 9.404 -4.144 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -2.952 10.284 -5.633 1.00 0.00 H new ATOM 298 N PRO A 23 -6.800 5.259 -3.184 1.00 0.00 N ATOM 299 CA PRO A 23 -7.036 4.068 -2.363 1.00 0.00 C ATOM 300 C PRO A 23 -6.926 2.769 -3.164 1.00 0.00 C ATOM 301 O PRO A 23 -7.101 1.679 -2.621 1.00 0.00 O ATOM 302 CB PRO A 23 -8.470 4.270 -1.880 1.00 0.00 C ATOM 303 CG PRO A 23 -9.123 5.024 -2.985 1.00 0.00 C ATOM 304 CD PRO A 23 -8.063 5.928 -3.556 1.00 0.00 C ATOM 0 HA PRO A 23 -6.301 3.968 -1.564 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -8.968 3.317 -1.699 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -8.500 4.828 -0.944 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -9.508 4.345 -3.746 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -9.970 5.602 -2.615 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -8.161 6.028 -4.637 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -8.124 6.932 -3.136 1.00 0.00 H new ATOM 312 N THR A 24 -6.644 2.894 -4.460 1.00 0.00 N ATOM 313 CA THR A 24 -6.522 1.733 -5.335 1.00 0.00 C ATOM 314 C THR A 24 -5.483 0.740 -4.820 1.00 0.00 C ATOM 315 O THR A 24 -5.512 -0.438 -5.177 1.00 0.00 O ATOM 316 CB THR A 24 -6.152 2.178 -6.751 1.00 0.00 C ATOM 317 OG1 THR A 24 -6.884 3.334 -7.121 1.00 0.00 O ATOM 318 CG2 THR A 24 -6.411 1.116 -7.799 1.00 0.00 C ATOM 0 H THR A 24 -6.496 3.789 -4.926 1.00 0.00 H new ATOM 0 HA THR A 24 -7.489 1.230 -5.348 1.00 0.00 H new ATOM 0 HB THR A 24 -5.082 2.381 -6.719 1.00 0.00 H new ATOM 0 HG1 THR A 24 -6.376 4.135 -6.876 1.00 0.00 H new ATOM 0 HG21 THR A 24 -6.127 1.496 -8.780 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.822 0.228 -7.570 1.00 0.00 H new ATOM 0 HG23 THR A 24 -7.470 0.859 -7.802 1.00 0.00 H new ATOM 326 N CYS A 25 -4.562 1.215 -3.985 1.00 0.00 N ATOM 327 CA CYS A 25 -3.516 0.354 -3.437 1.00 0.00 C ATOM 328 C CYS A 25 -4.118 -0.885 -2.774 1.00 0.00 C ATOM 329 O CYS A 25 -3.540 -1.971 -2.825 1.00 0.00 O ATOM 330 CB CYS A 25 -2.641 1.142 -2.447 1.00 0.00 C ATOM 331 SG CYS A 25 -3.008 0.867 -0.681 1.00 0.00 S ATOM 0 H CYS A 25 -4.518 2.186 -3.674 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.884 0.014 -4.258 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.597 0.885 -2.627 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.749 2.205 -2.661 1.00 0.00 H new ATOM 336 N ASN A 26 -5.284 -0.715 -2.161 1.00 0.00 N ATOM 337 CA ASN A 26 -5.965 -1.819 -1.494 1.00 0.00 C ATOM 338 C ASN A 26 -6.544 -2.793 -2.516 1.00 0.00 C ATOM 339 O ASN A 26 -6.538 -4.006 -2.306 1.00 0.00 O ATOM 340 CB ASN A 26 -7.079 -1.287 -0.591 1.00 0.00 C ATOM 341 CG ASN A 26 -6.582 -0.230 0.377 1.00 0.00 C ATOM 342 OD1 ASN A 26 -5.503 -0.358 0.953 1.00 0.00 O ATOM 343 ND2 ASN A 26 -7.371 0.823 0.559 1.00 0.00 N ATOM 0 H ASN A 26 -5.777 0.176 -2.112 1.00 0.00 H new ATOM 0 HA ASN A 26 -5.235 -2.350 -0.883 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -7.873 -0.867 -1.208 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -7.515 -2.114 -0.030 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -7.090 1.567 1.198 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -8.258 0.888 0.060 1.00 0.00 H new ATOM 350 N HIS A 27 -7.043 -2.252 -3.623 1.00 0.00 N ATOM 351 CA HIS A 27 -7.625 -3.070 -4.681 1.00 0.00 C ATOM 352 C HIS A 27 -6.543 -3.838 -5.435 1.00 0.00 C ATOM 353 O HIS A 27 -6.690 -5.029 -5.711 1.00 0.00 O ATOM 354 CB HIS A 27 -8.415 -2.195 -5.654 1.00 0.00 C ATOM 355 CG HIS A 27 -9.866 -2.067 -5.305 1.00 0.00 C ATOM 356 ND1 HIS A 27 -10.608 -3.105 -4.780 1.00 0.00 N ATOM 357 CD2 HIS A 27 -10.713 -1.016 -5.409 1.00 0.00 C ATOM 358 CE1 HIS A 27 -11.848 -2.697 -4.577 1.00 0.00 C ATOM 359 NE2 HIS A 27 -11.938 -1.434 -4.949 1.00 0.00 N ATOM 0 H HIS A 27 -7.056 -1.249 -3.811 1.00 0.00 H new ATOM 0 HA HIS A 27 -8.300 -3.790 -4.218 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -7.968 -1.201 -5.681 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -8.327 -2.612 -6.657 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -10.471 -0.032 -5.784 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -12.652 -3.296 -4.175 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -12.781 -0.861 -4.902 1.00 0.00 H new ATOM 368 N VAL A 28 -5.457 -3.147 -5.766 1.00 0.00 N ATOM 369 CA VAL A 28 -4.350 -3.760 -6.490 1.00 0.00 C ATOM 370 C VAL A 28 -3.784 -4.952 -5.724 1.00 0.00 C ATOM 371 O VAL A 28 -3.563 -6.021 -6.295 1.00 0.00 O ATOM 372 CB VAL A 28 -3.220 -2.744 -6.752 1.00 0.00 C ATOM 373 CG1 VAL A 28 -2.123 -3.367 -7.603 1.00 0.00 C ATOM 374 CG2 VAL A 28 -3.772 -1.491 -7.416 1.00 0.00 C ATOM 0 H VAL A 28 -5.320 -2.161 -5.544 1.00 0.00 H new ATOM 0 HA VAL A 28 -4.747 -4.104 -7.445 1.00 0.00 H new ATOM 0 HB VAL A 28 -2.785 -2.460 -5.794 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -1.336 -2.633 -7.776 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -1.707 -4.231 -7.085 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -2.540 -3.684 -8.559 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -2.960 -0.785 -7.593 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -4.236 -1.757 -8.366 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -4.516 -1.032 -6.765 1.00 0.00 H new ATOM 384 N CYS A 29 -3.552 -4.762 -4.429 1.00 0.00 N ATOM 385 CA CYS A 29 -3.011 -5.822 -3.586 1.00 0.00 C ATOM 386 C CYS A 29 -4.034 -6.935 -3.382 1.00 0.00 C ATOM 387 O CYS A 29 -3.788 -8.089 -3.726 1.00 0.00 O ATOM 388 CB CYS A 29 -2.581 -5.254 -2.232 1.00 0.00 C ATOM 389 SG CYS A 29 -0.931 -4.482 -2.239 1.00 0.00 S ATOM 0 H CYS A 29 -3.730 -3.884 -3.941 1.00 0.00 H new ATOM 0 HA CYS A 29 -2.141 -6.243 -4.090 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.315 -4.515 -1.911 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -2.592 -6.056 -1.494 1.00 0.00 H new ATOM 394 N GLU A 30 -5.186 -6.578 -2.821 1.00 0.00 N ATOM 395 CA GLU A 30 -6.253 -7.544 -2.566 1.00 0.00 C ATOM 396 C GLU A 30 -6.591 -8.361 -3.813 1.00 0.00 C ATOM 397 O GLU A 30 -7.169 -9.443 -3.716 1.00 0.00 O ATOM 398 CB GLU A 30 -7.507 -6.818 -2.071 1.00 0.00 C ATOM 399 CG GLU A 30 -7.399 -6.327 -0.637 1.00 0.00 C ATOM 400 CD GLU A 30 -8.746 -5.961 -0.044 1.00 0.00 C ATOM 401 OE1 GLU A 30 -9.421 -5.073 -0.607 1.00 0.00 O ATOM 402 OE2 GLU A 30 -9.125 -6.561 0.983 1.00 0.00 O ATOM 0 H GLU A 30 -5.406 -5.624 -2.533 1.00 0.00 H new ATOM 0 HA GLU A 30 -5.897 -8.233 -1.800 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -7.706 -5.968 -2.723 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -8.362 -7.489 -2.153 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -6.935 -7.101 -0.026 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -6.743 -5.458 -0.603 1.00 0.00 H new ATOM 409 N LYS A 31 -6.243 -7.834 -4.985 1.00 0.00 N ATOM 410 CA LYS A 31 -6.530 -8.514 -6.243 1.00 0.00 C ATOM 411 C LYS A 31 -5.447 -9.528 -6.612 1.00 0.00 C ATOM 412 O LYS A 31 -5.654 -10.737 -6.505 1.00 0.00 O ATOM 413 CB LYS A 31 -6.682 -7.491 -7.370 1.00 0.00 C ATOM 414 CG LYS A 31 -8.110 -7.010 -7.568 1.00 0.00 C ATOM 415 CD LYS A 31 -8.261 -6.239 -8.869 1.00 0.00 C ATOM 416 CE LYS A 31 -8.013 -7.129 -10.076 1.00 0.00 C ATOM 417 NZ LYS A 31 -8.913 -6.788 -11.213 1.00 0.00 N ATOM 0 H LYS A 31 -5.763 -6.940 -5.088 1.00 0.00 H new ATOM 0 HA LYS A 31 -7.464 -9.061 -6.109 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -6.045 -6.633 -7.158 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -6.324 -7.932 -8.300 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -8.786 -7.865 -7.569 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -8.401 -6.375 -6.731 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -9.264 -5.815 -8.928 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -7.561 -5.404 -8.882 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -6.975 -7.030 -10.393 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -8.162 -8.172 -9.795 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -8.712 -7.418 -12.016 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -9.904 -6.907 -10.919 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -8.753 -5.801 -11.499 1.00 0.00 H new ATOM 431 N LYS A 32 -4.305 -9.031 -7.078 1.00 0.00 N ATOM 432 CA LYS A 32 -3.204 -9.898 -7.499 1.00 0.00 C ATOM 433 C LYS A 32 -2.300 -10.296 -6.337 1.00 0.00 C ATOM 434 O LYS A 32 -1.793 -11.417 -6.296 1.00 0.00 O ATOM 435 CB LYS A 32 -2.376 -9.200 -8.575 1.00 0.00 C ATOM 436 CG LYS A 32 -1.642 -7.973 -8.062 1.00 0.00 C ATOM 437 CD LYS A 32 -1.666 -6.838 -9.076 1.00 0.00 C ATOM 438 CE LYS A 32 -1.067 -7.262 -10.408 1.00 0.00 C ATOM 439 NZ LYS A 32 0.178 -8.060 -10.233 1.00 0.00 N ATOM 0 H LYS A 32 -4.116 -8.033 -7.174 1.00 0.00 H new ATOM 0 HA LYS A 32 -3.647 -10.811 -7.898 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -1.651 -9.905 -8.982 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -3.031 -8.907 -9.396 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -2.099 -7.639 -7.131 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -0.609 -8.236 -7.834 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -2.693 -6.507 -9.228 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -1.112 -5.986 -8.682 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -1.798 -7.849 -10.964 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -0.849 -6.377 -11.005 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 0.589 -8.270 -11.165 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 0.861 -7.517 -9.667 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -0.046 -8.950 -9.745 1.00 0.00 H new ATOM 453 N ALA A 33 -2.098 -9.386 -5.395 1.00 0.00 N ATOM 454 CA ALA A 33 -1.252 -9.670 -4.244 1.00 0.00 C ATOM 455 C ALA A 33 -2.103 -10.083 -3.052 1.00 0.00 C ATOM 456 O ALA A 33 -1.683 -9.969 -1.901 1.00 0.00 O ATOM 457 CB ALA A 33 -0.395 -8.459 -3.900 1.00 0.00 C ATOM 0 H ALA A 33 -2.505 -8.451 -5.404 1.00 0.00 H new ATOM 0 HA ALA A 33 -0.588 -10.497 -4.496 1.00 0.00 H new ATOM 0 HB1 ALA A 33 0.231 -8.689 -3.038 1.00 0.00 H new ATOM 0 HB2 ALA A 33 0.238 -8.208 -4.751 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -1.040 -7.612 -3.665 1.00 0.00 H new ATOM 463 N GLY A 34 -3.307 -10.568 -3.348 1.00 0.00 N ATOM 464 CA GLY A 34 -4.218 -10.999 -2.315 1.00 0.00 C ATOM 465 C GLY A 34 -4.405 -9.960 -1.225 1.00 0.00 C ATOM 466 O GLY A 34 -3.819 -8.879 -1.281 1.00 0.00 O ATOM 0 H GLY A 34 -3.665 -10.668 -4.298 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -5.185 -11.228 -2.762 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -3.846 -11.922 -1.871 1.00 0.00 H new ATOM 470 N SER A 35 -5.227 -10.285 -0.234 1.00 0.00 N ATOM 471 CA SER A 35 -5.495 -9.371 0.869 1.00 0.00 C ATOM 472 C SER A 35 -4.755 -9.810 2.129 1.00 0.00 C ATOM 473 O SER A 35 -4.309 -10.953 2.231 1.00 0.00 O ATOM 474 CB SER A 35 -6.997 -9.297 1.145 1.00 0.00 C ATOM 475 OG SER A 35 -7.290 -8.308 2.117 1.00 0.00 O ATOM 0 H SER A 35 -5.720 -11.176 -0.172 1.00 0.00 H new ATOM 0 HA SER A 35 -5.137 -8.382 0.584 1.00 0.00 H new ATOM 0 HB2 SER A 35 -7.529 -9.071 0.221 1.00 0.00 H new ATOM 0 HB3 SER A 35 -7.355 -10.267 1.490 1.00 0.00 H new ATOM 0 HG SER A 35 -7.960 -7.688 1.761 1.00 0.00 H new ATOM 481 N ASP A 36 -4.624 -8.886 3.081 1.00 0.00 N ATOM 482 CA ASP A 36 -3.933 -9.153 4.344 1.00 0.00 C ATOM 483 C ASP A 36 -2.415 -9.034 4.190 1.00 0.00 C ATOM 484 O ASP A 36 -1.683 -9.061 5.180 1.00 0.00 O ATOM 485 CB ASP A 36 -4.295 -10.541 4.888 1.00 0.00 C ATOM 486 CG ASP A 36 -5.774 -10.848 4.761 1.00 0.00 C ATOM 487 OD1 ASP A 36 -6.572 -10.243 5.507 1.00 0.00 O ATOM 488 OD2 ASP A 36 -6.134 -11.695 3.917 1.00 0.00 O ATOM 0 H ASP A 36 -4.991 -7.938 3.000 1.00 0.00 H new ATOM 0 HA ASP A 36 -4.266 -8.398 5.057 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -3.723 -11.298 4.352 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -4.003 -10.604 5.936 1.00 0.00 H new ATOM 493 N TYR A 37 -1.943 -8.898 2.952 1.00 0.00 N ATOM 494 CA TYR A 37 -0.515 -8.771 2.689 1.00 0.00 C ATOM 495 C TYR A 37 -0.159 -7.336 2.316 1.00 0.00 C ATOM 496 O TYR A 37 0.765 -7.096 1.538 1.00 0.00 O ATOM 497 CB TYR A 37 -0.091 -9.725 1.571 1.00 0.00 C ATOM 498 CG TYR A 37 0.350 -11.084 2.067 1.00 0.00 C ATOM 499 CD1 TYR A 37 1.407 -11.208 2.961 1.00 0.00 C ATOM 500 CD2 TYR A 37 -0.290 -12.242 1.645 1.00 0.00 C ATOM 501 CE1 TYR A 37 1.812 -12.448 3.418 1.00 0.00 C ATOM 502 CE2 TYR A 37 0.109 -13.485 2.098 1.00 0.00 C ATOM 503 CZ TYR A 37 1.161 -13.582 2.985 1.00 0.00 C ATOM 504 OH TYR A 37 1.562 -14.817 3.439 1.00 0.00 O ATOM 0 H TYR A 37 -2.530 -8.873 2.118 1.00 0.00 H new ATOM 0 HA TYR A 37 0.022 -9.035 3.600 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -0.924 -9.853 0.879 1.00 0.00 H new ATOM 0 HB3 TYR A 37 0.724 -9.271 1.008 1.00 0.00 H new ATOM 0 HD1 TYR A 37 1.920 -10.322 3.304 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -1.114 -12.170 0.951 1.00 0.00 H new ATOM 0 HE1 TYR A 37 2.636 -12.527 4.112 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -0.400 -14.375 1.760 1.00 0.00 H new ATOM 0 HH TYR A 37 0.999 -15.512 3.038 1.00 0.00 H new ATOM 514 N GLY A 38 -0.904 -6.387 2.876 1.00 0.00 N ATOM 515 CA GLY A 38 -0.659 -4.984 2.595 1.00 0.00 C ATOM 516 C GLY A 38 -0.523 -4.157 3.857 1.00 0.00 C ATOM 517 O GLY A 38 -1.235 -4.386 4.835 1.00 0.00 O ATOM 0 H GLY A 38 -1.674 -6.566 3.520 1.00 0.00 H new ATOM 0 HA2 GLY A 38 0.250 -4.889 2.002 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -1.476 -4.589 1.991 1.00 0.00 H new ATOM 521 N TYR A 39 0.394 -3.195 3.839 1.00 0.00 N ATOM 522 CA TYR A 39 0.617 -2.336 4.996 1.00 0.00 C ATOM 523 C TYR A 39 0.950 -0.909 4.570 1.00 0.00 C ATOM 524 O TYR A 39 1.683 -0.692 3.605 1.00 0.00 O ATOM 525 CB TYR A 39 1.743 -2.893 5.880 1.00 0.00 C ATOM 526 CG TYR A 39 2.704 -3.824 5.165 1.00 0.00 C ATOM 527 CD1 TYR A 39 3.251 -3.485 3.932 1.00 0.00 C ATOM 528 CD2 TYR A 39 3.066 -5.041 5.730 1.00 0.00 C ATOM 529 CE1 TYR A 39 4.132 -4.335 3.282 1.00 0.00 C ATOM 530 CE2 TYR A 39 3.946 -5.892 5.089 1.00 0.00 C ATOM 531 CZ TYR A 39 4.476 -5.536 3.867 1.00 0.00 C ATOM 532 OH TYR A 39 5.353 -6.382 3.231 1.00 0.00 O ATOM 0 H TYR A 39 0.993 -2.991 3.039 1.00 0.00 H new ATOM 0 HA TYR A 39 -0.308 -2.317 5.572 1.00 0.00 H new ATOM 0 HB2 TYR A 39 2.308 -2.058 6.296 1.00 0.00 H new ATOM 0 HB3 TYR A 39 1.298 -3.426 6.720 1.00 0.00 H new ATOM 0 HD1 TYR A 39 2.985 -2.544 3.474 1.00 0.00 H new ATOM 0 HD2 TYR A 39 2.653 -5.326 6.686 1.00 0.00 H new ATOM 0 HE1 TYR A 39 4.546 -4.059 2.324 1.00 0.00 H new ATOM 0 HE2 TYR A 39 4.218 -6.833 5.544 1.00 0.00 H new ATOM 0 HH TYR A 39 5.437 -6.120 2.290 1.00 0.00 H new ATOM 542 N CYS A 40 0.410 0.062 5.304 1.00 0.00 N ATOM 543 CA CYS A 40 0.652 1.472 5.015 1.00 0.00 C ATOM 544 C CYS A 40 1.225 2.177 6.240 1.00 0.00 C ATOM 545 O CYS A 40 0.734 2.003 7.356 1.00 0.00 O ATOM 546 CB CYS A 40 -0.643 2.170 4.579 1.00 0.00 C ATOM 547 SG CYS A 40 -0.976 2.089 2.786 1.00 0.00 S ATOM 0 H CYS A 40 -0.199 -0.104 6.105 1.00 0.00 H new ATOM 0 HA CYS A 40 1.373 1.528 4.200 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.481 1.721 5.112 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -0.597 3.216 4.881 1.00 0.00 H new ATOM 552 N TYR A 41 2.261 2.979 6.025 1.00 0.00 N ATOM 553 CA TYR A 41 2.897 3.721 7.107 1.00 0.00 C ATOM 554 C TYR A 41 2.889 5.208 6.784 1.00 0.00 C ATOM 555 O TYR A 41 2.090 5.969 7.328 1.00 0.00 O ATOM 556 CB TYR A 41 4.333 3.232 7.319 1.00 0.00 C ATOM 557 CG TYR A 41 4.524 2.439 8.594 1.00 0.00 C ATOM 558 CD1 TYR A 41 4.108 2.946 9.818 1.00 0.00 C ATOM 559 CD2 TYR A 41 5.120 1.185 8.571 1.00 0.00 C ATOM 560 CE1 TYR A 41 4.281 2.224 10.984 1.00 0.00 C ATOM 561 CE2 TYR A 41 5.296 0.457 9.732 1.00 0.00 C ATOM 562 CZ TYR A 41 4.875 0.981 10.936 1.00 0.00 C ATOM 563 OH TYR A 41 5.048 0.261 12.096 1.00 0.00 O ATOM 0 H TYR A 41 2.680 3.132 5.108 1.00 0.00 H new ATOM 0 HA TYR A 41 2.338 3.553 8.027 1.00 0.00 H new ATOM 0 HB2 TYR A 41 4.626 2.614 6.470 1.00 0.00 H new ATOM 0 HB3 TYR A 41 5.002 4.092 7.333 1.00 0.00 H new ATOM 0 HD1 TYR A 41 3.642 3.919 9.860 1.00 0.00 H new ATOM 0 HD2 TYR A 41 5.452 0.772 7.630 1.00 0.00 H new ATOM 0 HE1 TYR A 41 3.952 2.632 11.928 1.00 0.00 H new ATOM 0 HE2 TYR A 41 5.761 -0.517 9.697 1.00 0.00 H new ATOM 0 HH TYR A 41 5.480 -0.594 11.889 1.00 0.00 H new ATOM 573 N ALA A 42 3.763 5.607 5.870 1.00 0.00 N ATOM 574 CA ALA A 42 3.838 6.991 5.442 1.00 0.00 C ATOM 575 C ALA A 42 2.922 7.186 4.237 1.00 0.00 C ATOM 576 O ALA A 42 1.884 6.533 4.139 1.00 0.00 O ATOM 577 CB ALA A 42 5.278 7.363 5.113 1.00 0.00 C ATOM 0 H ALA A 42 4.431 4.987 5.411 1.00 0.00 H new ATOM 0 HA ALA A 42 3.506 7.649 6.245 1.00 0.00 H new ATOM 0 HB1 ALA A 42 5.321 8.404 4.793 1.00 0.00 H new ATOM 0 HB2 ALA A 42 5.900 7.230 5.998 1.00 0.00 H new ATOM 0 HB3 ALA A 42 5.645 6.722 4.312 1.00 0.00 H new ATOM 583 N TRP A 43 3.300 8.061 3.314 1.00 0.00 N ATOM 584 CA TRP A 43 2.482 8.282 2.130 1.00 0.00 C ATOM 585 C TRP A 43 2.851 7.291 1.027 1.00 0.00 C ATOM 586 O TRP A 43 3.576 7.626 0.090 1.00 0.00 O ATOM 587 CB TRP A 43 2.598 9.724 1.622 1.00 0.00 C ATOM 588 CG TRP A 43 3.975 10.305 1.720 1.00 0.00 C ATOM 589 CD1 TRP A 43 4.902 10.372 0.723 1.00 0.00 C ATOM 590 CD2 TRP A 43 4.575 10.911 2.871 1.00 0.00 C ATOM 591 NE1 TRP A 43 6.044 10.983 1.183 1.00 0.00 N ATOM 592 CE2 TRP A 43 5.869 11.321 2.499 1.00 0.00 C ATOM 593 CE3 TRP A 43 4.144 11.146 4.180 1.00 0.00 C ATOM 594 CZ2 TRP A 43 6.734 11.953 3.388 1.00 0.00 C ATOM 595 CZ3 TRP A 43 5.005 11.774 5.062 1.00 0.00 C ATOM 596 CH2 TRP A 43 6.287 12.171 4.662 1.00 0.00 C ATOM 0 H TRP A 43 4.152 8.620 3.360 1.00 0.00 H new ATOM 0 HA TRP A 43 1.443 8.116 2.414 1.00 0.00 H new ATOM 0 HB2 TRP A 43 2.276 9.757 0.581 1.00 0.00 H new ATOM 0 HB3 TRP A 43 1.910 10.352 2.188 1.00 0.00 H new ATOM 0 HD1 TRP A 43 4.760 10.000 -0.281 1.00 0.00 H new ATOM 0 HE1 TRP A 43 6.886 11.157 0.633 1.00 0.00 H new ATOM 0 HE3 TRP A 43 3.157 10.843 4.497 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 7.723 12.260 3.082 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 4.683 11.961 6.076 1.00 0.00 H new ATOM 0 HH2 TRP A 43 6.936 12.659 5.374 1.00 0.00 H new ATOM 607 N THR A 44 2.340 6.066 1.154 1.00 0.00 N ATOM 608 CA THR A 44 2.597 5.004 0.182 1.00 0.00 C ATOM 609 C THR A 44 1.975 3.695 0.654 1.00 0.00 C ATOM 610 O THR A 44 1.595 3.566 1.816 1.00 0.00 O ATOM 611 CB THR A 44 4.100 4.821 -0.032 1.00 0.00 C ATOM 612 OG1 THR A 44 4.357 3.702 -0.862 1.00 0.00 O ATOM 613 CG2 THR A 44 4.866 4.620 1.258 1.00 0.00 C ATOM 0 H THR A 44 1.740 5.783 1.929 1.00 0.00 H new ATOM 0 HA THR A 44 2.143 5.291 -0.767 1.00 0.00 H new ATOM 0 HB THR A 44 4.440 5.745 -0.500 1.00 0.00 H new ATOM 0 HG1 THR A 44 5.324 3.603 -0.988 1.00 0.00 H new ATOM 0 HG21 THR A 44 5.926 4.496 1.036 1.00 0.00 H new ATOM 0 HG22 THR A 44 4.729 5.489 1.902 1.00 0.00 H new ATOM 0 HG23 THR A 44 4.495 3.730 1.766 1.00 0.00 H new ATOM 621 N CYS A 45 1.860 2.728 -0.252 1.00 0.00 N ATOM 622 CA CYS A 45 1.266 1.440 0.092 1.00 0.00 C ATOM 623 C CYS A 45 2.246 0.286 -0.084 1.00 0.00 C ATOM 624 O CYS A 45 2.483 -0.177 -1.200 1.00 0.00 O ATOM 625 CB CYS A 45 0.025 1.176 -0.762 1.00 0.00 C ATOM 626 SG CYS A 45 -1.254 0.177 0.074 1.00 0.00 S ATOM 0 H CYS A 45 2.167 2.810 -1.221 1.00 0.00 H new ATOM 0 HA CYS A 45 0.990 1.495 1.145 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -0.410 2.131 -1.057 1.00 0.00 H new ATOM 0 HB3 CYS A 45 0.328 0.667 -1.677 1.00 0.00 H new ATOM 631 N TYR A 46 2.777 -0.202 1.030 1.00 0.00 N ATOM 632 CA TYR A 46 3.690 -1.334 1.004 1.00 0.00 C ATOM 633 C TYR A 46 2.866 -2.619 1.025 1.00 0.00 C ATOM 634 O TYR A 46 1.769 -2.637 1.583 1.00 0.00 O ATOM 635 CB TYR A 46 4.641 -1.286 2.202 1.00 0.00 C ATOM 636 CG TYR A 46 5.833 -0.377 2.006 1.00 0.00 C ATOM 637 CD1 TYR A 46 5.665 0.976 1.738 1.00 0.00 C ATOM 638 CD2 TYR A 46 7.126 -0.874 2.093 1.00 0.00 C ATOM 639 CE1 TYR A 46 6.756 1.807 1.562 1.00 0.00 C ATOM 640 CE2 TYR A 46 8.221 -0.050 1.918 1.00 0.00 C ATOM 641 CZ TYR A 46 8.030 1.290 1.654 1.00 0.00 C ATOM 642 OH TYR A 46 9.118 2.114 1.481 1.00 0.00 O ATOM 0 H TYR A 46 2.590 0.169 1.962 1.00 0.00 H new ATOM 0 HA TYR A 46 4.297 -1.298 0.099 1.00 0.00 H new ATOM 0 HB2 TYR A 46 4.086 -0.956 3.080 1.00 0.00 H new ATOM 0 HB3 TYR A 46 4.997 -2.295 2.411 1.00 0.00 H new ATOM 0 HD1 TYR A 46 4.668 1.384 1.666 1.00 0.00 H new ATOM 0 HD2 TYR A 46 7.279 -1.923 2.301 1.00 0.00 H new ATOM 0 HE1 TYR A 46 6.610 2.857 1.353 1.00 0.00 H new ATOM 0 HE2 TYR A 46 9.221 -0.453 1.988 1.00 0.00 H new ATOM 0 HH TYR A 46 9.942 1.593 1.579 1.00 0.00 H new ATOM 652 N CYS A 47 3.362 -3.684 0.403 1.00 0.00 N ATOM 653 CA CYS A 47 2.603 -4.932 0.366 1.00 0.00 C ATOM 654 C CYS A 47 3.509 -6.159 0.441 1.00 0.00 C ATOM 655 O CYS A 47 4.642 -6.077 0.911 1.00 0.00 O ATOM 656 CB CYS A 47 1.751 -4.974 -0.907 1.00 0.00 C ATOM 657 SG CYS A 47 -0.022 -5.275 -0.607 1.00 0.00 S ATOM 0 H CYS A 47 4.264 -3.712 -0.072 1.00 0.00 H new ATOM 0 HA CYS A 47 1.957 -4.959 1.244 1.00 0.00 H new ATOM 0 HB2 CYS A 47 1.863 -4.029 -1.438 1.00 0.00 H new ATOM 0 HB3 CYS A 47 2.135 -5.755 -1.563 1.00 0.00 H new ATOM 662 N GLU A 48 2.993 -7.300 -0.016 1.00 0.00 N ATOM 663 CA GLU A 48 3.747 -8.547 0.000 1.00 0.00 C ATOM 664 C GLU A 48 3.322 -9.450 -1.156 1.00 0.00 C ATOM 665 O GLU A 48 2.137 -9.555 -1.470 1.00 0.00 O ATOM 666 CB GLU A 48 3.544 -9.273 1.330 1.00 0.00 C ATOM 667 CG GLU A 48 4.741 -10.107 1.758 1.00 0.00 C ATOM 668 CD GLU A 48 4.832 -11.423 1.011 1.00 0.00 C ATOM 669 OE1 GLU A 48 3.772 -11.971 0.641 1.00 0.00 O ATOM 670 OE2 GLU A 48 5.964 -11.907 0.796 1.00 0.00 O ATOM 0 H GLU A 48 2.053 -7.383 -0.402 1.00 0.00 H new ATOM 0 HA GLU A 48 4.804 -8.307 -0.116 1.00 0.00 H new ATOM 0 HB2 GLU A 48 3.328 -8.539 2.106 1.00 0.00 H new ATOM 0 HB3 GLU A 48 2.670 -9.920 1.251 1.00 0.00 H new ATOM 0 HG2 GLU A 48 5.655 -9.536 1.593 1.00 0.00 H new ATOM 0 HG3 GLU A 48 4.677 -10.305 2.828 1.00 0.00 H new ATOM 677 N HIS A 49 4.298 -10.102 -1.783 1.00 0.00 N ATOM 678 CA HIS A 49 4.032 -11.003 -2.903 1.00 0.00 C ATOM 679 C HIS A 49 3.609 -10.229 -4.150 1.00 0.00 C ATOM 680 O HIS A 49 2.790 -10.701 -4.937 1.00 0.00 O ATOM 681 CB HIS A 49 2.954 -12.026 -2.525 1.00 0.00 C ATOM 682 CG HIS A 49 3.475 -13.424 -2.405 1.00 0.00 C ATOM 683 ND1 HIS A 49 2.813 -14.417 -1.715 1.00 0.00 N ATOM 684 CD2 HIS A 49 4.604 -13.993 -2.891 1.00 0.00 C ATOM 685 CE1 HIS A 49 3.512 -15.538 -1.781 1.00 0.00 C ATOM 686 NE2 HIS A 49 4.601 -15.306 -2.489 1.00 0.00 N ATOM 0 H HIS A 49 5.284 -10.023 -1.534 1.00 0.00 H new ATOM 0 HA HIS A 49 4.958 -11.532 -3.131 1.00 0.00 H new ATOM 0 HB2 HIS A 49 2.502 -11.732 -1.578 1.00 0.00 H new ATOM 0 HB3 HIS A 49 2.164 -12.004 -3.276 1.00 0.00 H new ATOM 0 HD2 HIS A 49 5.364 -13.505 -3.484 1.00 0.00 H new ATOM 0 HE1 HIS A 49 3.238 -16.481 -1.332 1.00 0.00 H new ATOM 0 HE2 HIS A 49 5.325 -15.992 -2.703 1.00 0.00 H new ATOM 695 N VAL A 50 4.178 -9.040 -4.329 1.00 0.00 N ATOM 696 CA VAL A 50 3.859 -8.206 -5.487 1.00 0.00 C ATOM 697 C VAL A 50 5.105 -7.894 -6.315 1.00 0.00 C ATOM 698 O VAL A 50 5.005 -7.500 -7.477 1.00 0.00 O ATOM 699 CB VAL A 50 3.182 -6.874 -5.084 1.00 0.00 C ATOM 700 CG1 VAL A 50 1.757 -6.818 -5.612 1.00 0.00 C ATOM 701 CG2 VAL A 50 3.203 -6.680 -3.574 1.00 0.00 C ATOM 0 H VAL A 50 4.860 -8.632 -3.690 1.00 0.00 H new ATOM 0 HA VAL A 50 3.159 -8.787 -6.087 1.00 0.00 H new ATOM 0 HB VAL A 50 3.750 -6.059 -5.533 1.00 0.00 H new ATOM 0 HG11 VAL A 50 1.297 -5.874 -5.319 1.00 0.00 H new ATOM 0 HG12 VAL A 50 1.769 -6.894 -6.699 1.00 0.00 H new ATOM 0 HG13 VAL A 50 1.182 -7.646 -5.197 1.00 0.00 H new ATOM 0 HG21 VAL A 50 2.720 -5.736 -3.322 1.00 0.00 H new ATOM 0 HG22 VAL A 50 2.669 -7.500 -3.094 1.00 0.00 H new ATOM 0 HG23 VAL A 50 4.235 -6.665 -3.223 1.00 0.00 H new ATOM 711 N ALA A 51 6.278 -8.069 -5.714 1.00 0.00 N ATOM 712 CA ALA A 51 7.536 -7.802 -6.405 1.00 0.00 C ATOM 713 C ALA A 51 8.089 -9.066 -7.060 1.00 0.00 C ATOM 714 O ALA A 51 9.292 -9.176 -7.296 1.00 0.00 O ATOM 715 CB ALA A 51 8.554 -7.216 -5.436 1.00 0.00 C ATOM 0 H ALA A 51 6.384 -8.394 -4.753 1.00 0.00 H new ATOM 0 HA ALA A 51 7.340 -7.076 -7.194 1.00 0.00 H new ATOM 0 HB1 ALA A 51 9.488 -7.021 -5.963 1.00 0.00 H new ATOM 0 HB2 ALA A 51 8.169 -6.283 -5.024 1.00 0.00 H new ATOM 0 HB3 ALA A 51 8.735 -7.923 -4.627 1.00 0.00 H new ATOM 721 N GLU A 52 7.206 -10.018 -7.350 1.00 0.00 N ATOM 722 CA GLU A 52 7.611 -11.270 -7.977 1.00 0.00 C ATOM 723 C GLU A 52 7.706 -11.117 -9.494 1.00 0.00 C ATOM 724 O GLU A 52 6.963 -11.753 -10.241 1.00 0.00 O ATOM 725 CB GLU A 52 6.622 -12.383 -7.624 1.00 0.00 C ATOM 726 CG GLU A 52 7.150 -13.780 -7.907 1.00 0.00 C ATOM 727 CD GLU A 52 6.503 -14.835 -7.031 1.00 0.00 C ATOM 728 OE1 GLU A 52 5.284 -14.732 -6.780 1.00 0.00 O ATOM 729 OE2 GLU A 52 7.216 -15.764 -6.595 1.00 0.00 O ATOM 0 H GLU A 52 6.206 -9.945 -7.160 1.00 0.00 H new ATOM 0 HA GLU A 52 8.598 -11.535 -7.597 1.00 0.00 H new ATOM 0 HB2 GLU A 52 6.366 -12.308 -6.567 1.00 0.00 H new ATOM 0 HB3 GLU A 52 5.701 -12.231 -8.187 1.00 0.00 H new ATOM 0 HG2 GLU A 52 6.975 -14.025 -8.955 1.00 0.00 H new ATOM 0 HG3 GLU A 52 8.229 -13.795 -7.752 1.00 0.00 H new ATOM 736 N GLY A 53 8.625 -10.269 -9.941 1.00 0.00 N ATOM 737 CA GLY A 53 8.801 -10.047 -11.365 1.00 0.00 C ATOM 738 C GLY A 53 7.556 -9.487 -12.025 1.00 0.00 C ATOM 739 O GLY A 53 7.341 -9.676 -13.221 1.00 0.00 O ATOM 0 H GLY A 53 9.252 -9.731 -9.343 1.00 0.00 H new ATOM 0 HA2 GLY A 53 9.632 -9.359 -11.522 1.00 0.00 H new ATOM 0 HA3 GLY A 53 9.071 -10.988 -11.845 1.00 0.00 H new ATOM 743 N THR A 54 6.734 -8.795 -11.243 1.00 0.00 N ATOM 744 CA THR A 54 5.505 -8.203 -11.758 1.00 0.00 C ATOM 745 C THR A 54 5.778 -6.824 -12.355 1.00 0.00 C ATOM 746 O THR A 54 6.925 -6.481 -12.643 1.00 0.00 O ATOM 747 CB THR A 54 4.459 -8.103 -10.644 1.00 0.00 C ATOM 748 OG1 THR A 54 4.767 -8.991 -9.585 1.00 0.00 O ATOM 749 CG2 THR A 54 3.054 -8.418 -11.113 1.00 0.00 C ATOM 0 H THR A 54 6.897 -8.630 -10.250 1.00 0.00 H new ATOM 0 HA THR A 54 5.117 -8.847 -12.548 1.00 0.00 H new ATOM 0 HB THR A 54 4.490 -7.066 -10.311 1.00 0.00 H new ATOM 0 HG1 THR A 54 5.089 -8.480 -8.813 1.00 0.00 H new ATOM 0 HG21 THR A 54 2.362 -8.329 -10.275 1.00 0.00 H new ATOM 0 HG22 THR A 54 2.767 -7.718 -11.897 1.00 0.00 H new ATOM 0 HG23 THR A 54 3.020 -9.435 -11.505 1.00 0.00 H new ATOM 757 N VAL A 55 4.722 -6.035 -12.541 1.00 0.00 N ATOM 758 CA VAL A 55 4.861 -4.696 -13.107 1.00 0.00 C ATOM 759 C VAL A 55 4.531 -3.619 -12.077 1.00 0.00 C ATOM 760 O VAL A 55 3.366 -3.387 -11.755 1.00 0.00 O ATOM 761 CB VAL A 55 3.958 -4.508 -14.343 1.00 0.00 C ATOM 762 CG1 VAL A 55 4.361 -5.467 -15.451 1.00 0.00 C ATOM 763 CG2 VAL A 55 2.492 -4.693 -13.977 1.00 0.00 C ATOM 0 H VAL A 55 3.764 -6.299 -12.309 1.00 0.00 H new ATOM 0 HA VAL A 55 5.903 -4.592 -13.410 1.00 0.00 H new ATOM 0 HB VAL A 55 4.089 -3.489 -14.707 1.00 0.00 H new ATOM 0 HG11 VAL A 55 3.712 -5.319 -16.314 1.00 0.00 H new ATOM 0 HG12 VAL A 55 5.395 -5.278 -15.738 1.00 0.00 H new ATOM 0 HG13 VAL A 55 4.265 -6.493 -15.097 1.00 0.00 H new ATOM 0 HG21 VAL A 55 1.875 -4.556 -14.865 1.00 0.00 H new ATOM 0 HG22 VAL A 55 2.340 -5.697 -13.581 1.00 0.00 H new ATOM 0 HG23 VAL A 55 2.210 -3.959 -13.222 1.00 0.00 H new ATOM 773 N LEU A 56 5.568 -2.956 -11.571 1.00 0.00 N ATOM 774 CA LEU A 56 5.390 -1.894 -10.584 1.00 0.00 C ATOM 775 C LEU A 56 6.348 -0.738 -10.858 1.00 0.00 C ATOM 776 O LEU A 56 7.567 -0.906 -10.819 1.00 0.00 O ATOM 777 CB LEU A 56 5.600 -2.417 -9.151 1.00 0.00 C ATOM 778 CG LEU A 56 6.216 -3.816 -9.019 1.00 0.00 C ATOM 779 CD1 LEU A 56 5.244 -4.879 -9.502 1.00 0.00 C ATOM 780 CD2 LEU A 56 7.532 -3.905 -9.779 1.00 0.00 C ATOM 0 H LEU A 56 6.539 -3.135 -11.828 1.00 0.00 H new ATOM 0 HA LEU A 56 4.364 -1.536 -10.671 1.00 0.00 H new ATOM 0 HB2 LEU A 56 6.238 -1.711 -8.620 1.00 0.00 H new ATOM 0 HB3 LEU A 56 4.635 -2.419 -8.643 1.00 0.00 H new ATOM 0 HG LEU A 56 6.423 -3.995 -7.964 1.00 0.00 H new ATOM 0 HD11 LEU A 56 5.701 -5.863 -9.400 1.00 0.00 H new ATOM 0 HD12 LEU A 56 4.333 -4.838 -8.904 1.00 0.00 H new ATOM 0 HD13 LEU A 56 4.999 -4.700 -10.549 1.00 0.00 H new ATOM 0 HD21 LEU A 56 7.948 -4.906 -9.670 1.00 0.00 H new ATOM 0 HD22 LEU A 56 7.357 -3.698 -10.835 1.00 0.00 H new ATOM 0 HD23 LEU A 56 8.234 -3.174 -9.377 1.00 0.00 H new ATOM 792 N TRP A 57 5.792 0.439 -11.133 1.00 0.00 N ATOM 793 CA TRP A 57 6.607 1.617 -11.410 1.00 0.00 C ATOM 794 C TRP A 57 5.872 2.904 -11.039 1.00 0.00 C ATOM 795 O TRP A 57 6.472 3.834 -10.500 1.00 0.00 O ATOM 796 CB TRP A 57 7.010 1.658 -12.885 1.00 0.00 C ATOM 797 CG TRP A 57 8.054 0.645 -13.252 1.00 0.00 C ATOM 798 CD1 TRP A 57 8.036 -0.189 -14.332 1.00 0.00 C ATOM 799 CD2 TRP A 57 9.267 0.357 -12.542 1.00 0.00 C ATOM 800 NE1 TRP A 57 9.161 -0.977 -14.340 1.00 0.00 N ATOM 801 CE2 TRP A 57 9.932 -0.662 -13.252 1.00 0.00 C ATOM 802 CE3 TRP A 57 9.858 0.859 -11.377 1.00 0.00 C ATOM 803 CZ2 TRP A 57 11.153 -1.187 -12.836 1.00 0.00 C ATOM 804 CZ3 TRP A 57 11.072 0.336 -10.965 1.00 0.00 C ATOM 805 CH2 TRP A 57 11.707 -0.677 -11.694 1.00 0.00 C ATOM 0 H TRP A 57 4.786 0.602 -11.170 1.00 0.00 H new ATOM 0 HA TRP A 57 7.504 1.546 -10.795 1.00 0.00 H new ATOM 0 HB2 TRP A 57 6.125 1.494 -13.499 1.00 0.00 H new ATOM 0 HB3 TRP A 57 7.383 2.654 -13.123 1.00 0.00 H new ATOM 0 HD1 TRP A 57 7.251 -0.224 -15.073 1.00 0.00 H new ATOM 0 HE1 TRP A 57 9.386 -1.682 -15.042 1.00 0.00 H new ATOM 0 HE3 TRP A 57 9.376 1.641 -10.809 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 11.645 -1.969 -13.395 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 11.537 0.715 -10.067 1.00 0.00 H new ATOM 0 HH2 TRP A 57 12.654 -1.064 -11.347 1.00 0.00 H new ATOM 816 N GLY A 58 4.575 2.961 -11.334 1.00 0.00 N ATOM 817 CA GLY A 58 3.802 4.149 -11.022 1.00 0.00 C ATOM 818 C GLY A 58 2.308 3.891 -10.980 1.00 0.00 C ATOM 819 O GLY A 58 1.675 3.687 -12.017 1.00 0.00 O ATOM 0 H GLY A 58 4.049 2.210 -11.781 1.00 0.00 H new ATOM 0 HA2 GLY A 58 4.124 4.542 -10.058 1.00 0.00 H new ATOM 0 HA3 GLY A 58 4.011 4.918 -11.766 1.00 0.00 H new ATOM 823 N ASP A 59 1.745 3.909 -9.777 1.00 0.00 N ATOM 824 CA ASP A 59 0.315 3.686 -9.594 1.00 0.00 C ATOM 825 C ASP A 59 -0.435 5.027 -9.550 1.00 0.00 C ATOM 826 O ASP A 59 -0.178 5.905 -10.374 1.00 0.00 O ATOM 827 CB ASP A 59 0.075 2.873 -8.317 1.00 0.00 C ATOM 828 CG ASP A 59 -1.231 2.104 -8.354 1.00 0.00 C ATOM 829 OD1 ASP A 59 -1.350 1.174 -9.178 1.00 0.00 O ATOM 830 OD2 ASP A 59 -2.137 2.432 -7.558 1.00 0.00 O ATOM 0 H ASP A 59 2.258 4.076 -8.912 1.00 0.00 H new ATOM 0 HA ASP A 59 -0.071 3.117 -10.440 1.00 0.00 H new ATOM 0 HB2 ASP A 59 0.900 2.175 -8.174 1.00 0.00 H new ATOM 0 HB3 ASP A 59 0.073 3.544 -7.458 1.00 0.00 H new ATOM 835 N SER A 60 -1.358 5.191 -8.599 1.00 0.00 N ATOM 836 CA SER A 60 -2.116 6.431 -8.484 1.00 0.00 C ATOM 837 C SER A 60 -1.465 7.382 -7.482 1.00 0.00 C ATOM 838 O SER A 60 -1.646 8.598 -7.559 1.00 0.00 O ATOM 839 CB SER A 60 -3.557 6.134 -8.063 1.00 0.00 C ATOM 840 OG SER A 60 -3.912 4.796 -8.367 1.00 0.00 O ATOM 0 H SER A 60 -1.595 4.483 -7.903 1.00 0.00 H new ATOM 0 HA SER A 60 -2.121 6.915 -9.461 1.00 0.00 H new ATOM 0 HB2 SER A 60 -3.670 6.309 -6.993 1.00 0.00 H new ATOM 0 HB3 SER A 60 -4.236 6.818 -8.572 1.00 0.00 H new ATOM 0 HG SER A 60 -4.836 4.631 -8.087 1.00 0.00 H new ATOM 846 N GLY A 61 -0.709 6.823 -6.540 1.00 0.00 N ATOM 847 CA GLY A 61 -0.048 7.640 -5.538 1.00 0.00 C ATOM 848 C GLY A 61 1.400 7.946 -5.883 1.00 0.00 C ATOM 849 O GLY A 61 2.042 8.750 -5.209 1.00 0.00 O ATOM 0 H GLY A 61 -0.543 5.820 -6.453 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -0.594 8.576 -5.423 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -0.086 7.128 -4.577 1.00 0.00 H new ATOM 853 N THR A 62 1.918 7.305 -6.927 1.00 0.00 N ATOM 854 CA THR A 62 3.300 7.521 -7.344 1.00 0.00 C ATOM 855 C THR A 62 3.538 8.980 -7.725 1.00 0.00 C ATOM 856 O THR A 62 2.648 9.819 -7.594 1.00 0.00 O ATOM 857 CB THR A 62 3.651 6.607 -8.520 1.00 0.00 C ATOM 858 OG1 THR A 62 4.999 6.790 -8.913 1.00 0.00 O ATOM 859 CG2 THR A 62 2.781 6.840 -9.736 1.00 0.00 C ATOM 0 H THR A 62 1.404 6.634 -7.498 1.00 0.00 H new ATOM 0 HA THR A 62 3.947 7.279 -6.501 1.00 0.00 H new ATOM 0 HB THR A 62 3.481 5.592 -8.160 1.00 0.00 H new ATOM 0 HG1 THR A 62 5.581 6.721 -8.127 1.00 0.00 H new ATOM 0 HG21 THR A 62 3.081 6.161 -10.534 1.00 0.00 H new ATOM 0 HG22 THR A 62 1.738 6.658 -9.477 1.00 0.00 H new ATOM 0 HG23 THR A 62 2.896 7.870 -10.074 1.00 0.00 H new ATOM 867 N GLY A 63 4.748 9.274 -8.192 1.00 0.00 N ATOM 868 CA GLY A 63 5.088 10.634 -8.578 1.00 0.00 C ATOM 869 C GLY A 63 5.828 11.373 -7.475 1.00 0.00 C ATOM 870 O GLY A 63 6.947 11.000 -7.125 1.00 0.00 O ATOM 0 H GLY A 63 5.500 8.595 -8.310 1.00 0.00 H new ATOM 0 HA2 GLY A 63 5.705 10.612 -9.476 1.00 0.00 H new ATOM 0 HA3 GLY A 63 4.177 11.177 -8.830 1.00 0.00 H new ATOM 874 N PRO A 64 5.225 12.428 -6.894 1.00 0.00 N ATOM 875 CA PRO A 64 5.846 13.202 -5.818 1.00 0.00 C ATOM 876 C PRO A 64 5.612 12.569 -4.448 1.00 0.00 C ATOM 877 O PRO A 64 5.383 13.265 -3.460 1.00 0.00 O ATOM 878 CB PRO A 64 5.119 14.538 -5.918 1.00 0.00 C ATOM 879 CG PRO A 64 3.742 14.168 -6.351 1.00 0.00 C ATOM 880 CD PRO A 64 3.886 12.952 -7.234 1.00 0.00 C ATOM 0 HA PRO A 64 6.929 13.271 -5.917 1.00 0.00 H new ATOM 0 HB2 PRO A 64 5.110 15.060 -4.961 1.00 0.00 H new ATOM 0 HB3 PRO A 64 5.599 15.201 -6.638 1.00 0.00 H new ATOM 0 HG2 PRO A 64 3.109 13.950 -5.490 1.00 0.00 H new ATOM 0 HG3 PRO A 64 3.272 14.988 -6.893 1.00 0.00 H new ATOM 0 HD2 PRO A 64 3.106 12.217 -7.034 1.00 0.00 H new ATOM 0 HD3 PRO A 64 3.815 13.213 -8.290 1.00 0.00 H new ATOM 888 N CYS A 65 5.660 11.243 -4.407 1.00 0.00 N ATOM 889 CA CYS A 65 5.442 10.496 -3.175 1.00 0.00 C ATOM 890 C CYS A 65 6.740 10.343 -2.378 1.00 0.00 C ATOM 891 O CYS A 65 7.655 11.156 -2.509 1.00 0.00 O ATOM 892 CB CYS A 65 4.857 9.125 -3.515 1.00 0.00 C ATOM 893 SG CYS A 65 3.336 8.714 -2.603 1.00 0.00 S ATOM 0 H CYS A 65 5.850 10.659 -5.221 1.00 0.00 H new ATOM 0 HA CYS A 65 4.740 11.049 -2.550 1.00 0.00 H new ATOM 0 HB2 CYS A 65 4.647 9.087 -4.584 1.00 0.00 H new ATOM 0 HB3 CYS A 65 5.607 8.362 -3.310 1.00 0.00 H new ATOM 898 N ARG A 66 6.809 9.298 -1.547 1.00 0.00 N ATOM 899 CA ARG A 66 7.986 9.035 -0.723 1.00 0.00 C ATOM 900 C ARG A 66 9.282 9.250 -1.505 1.00 0.00 C ATOM 901 O ARG A 66 9.940 10.280 -1.360 1.00 0.00 O ATOM 902 CB ARG A 66 7.934 7.606 -0.178 1.00 0.00 C ATOM 903 CG ARG A 66 6.794 7.373 0.804 1.00 0.00 C ATOM 904 CD ARG A 66 7.310 6.978 2.180 1.00 0.00 C ATOM 905 NE ARG A 66 7.535 8.142 3.037 1.00 0.00 N ATOM 906 CZ ARG A 66 8.729 8.693 3.254 1.00 0.00 C ATOM 907 NH1 ARG A 66 9.818 8.199 2.675 1.00 0.00 N ATOM 908 NH2 ARG A 66 8.835 9.745 4.054 1.00 0.00 N ATOM 0 H ARG A 66 6.057 8.619 -1.429 1.00 0.00 H new ATOM 0 HA ARG A 66 7.977 9.742 0.107 1.00 0.00 H new ATOM 0 HB2 ARG A 66 7.833 6.911 -1.012 1.00 0.00 H new ATOM 0 HB3 ARG A 66 8.880 7.378 0.314 1.00 0.00 H new ATOM 0 HG2 ARG A 66 6.194 8.279 0.887 1.00 0.00 H new ATOM 0 HG3 ARG A 66 6.139 6.590 0.422 1.00 0.00 H new ATOM 0 HD2 ARG A 66 6.594 6.310 2.657 1.00 0.00 H new ATOM 0 HD3 ARG A 66 8.241 6.422 2.072 1.00 0.00 H new ATOM 0 HE ARG A 66 6.726 8.559 3.498 1.00 0.00 H new ATOM 0 HH11 ARG A 66 9.745 7.390 2.058 1.00 0.00 H new ATOM 0 HH12 ARG A 66 10.727 8.628 2.848 1.00 0.00 H new ATOM 0 HH21 ARG A 66 8.004 10.131 4.502 1.00 0.00 H new ATOM 0 HH22 ARG A 66 9.748 10.168 4.222 1.00 0.00 H new ATOM 922 N SER A 67 9.642 8.277 -2.335 1.00 0.00 N ATOM 923 CA SER A 67 10.859 8.368 -3.135 1.00 0.00 C ATOM 924 C SER A 67 12.091 8.472 -2.241 1.00 0.00 C ATOM 925 O SER A 67 12.782 7.447 -2.065 1.00 0.00 O ATOM 926 CB SER A 67 10.789 9.578 -4.069 1.00 0.00 C ATOM 927 OG SER A 67 11.799 9.513 -5.062 1.00 0.00 O ATOM 928 OXT SER A 67 12.354 9.578 -1.726 1.00 0.00 O ATOM 0 H SER A 67 9.110 7.418 -2.472 1.00 0.00 H new ATOM 0 HA SER A 67 10.941 7.460 -3.732 1.00 0.00 H new ATOM 0 HB2 SER A 67 9.809 9.619 -4.544 1.00 0.00 H new ATOM 0 HB3 SER A 67 10.901 10.495 -3.491 1.00 0.00 H new ATOM 0 HG SER A 67 11.733 10.296 -5.648 1.00 0.00 H new