USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 309 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 Single : A 1 CYS N :NH3+ -143:sc= 0.732 (180deg=0.17) USER MOD Single : A 5 HIS : no HD1:sc= -1.19 K(o=-1.2,f=-0.14) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= -2.12 K(o=-2.1,f=-4.6!) USER MOD Single : A 12 GLN : amide:sc= -3.3! C(o=-3.3!,f=-14!) USER MOD Single : A 21 THR OG1 : rot 180:sc=-0.00384 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -1.35 K(o=-1.3,f=-3.3!) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.384 USER MOD Single : A 40 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 41 ASN : amide:sc= -1.28 K(o=-1.3,f=-0.28) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -13.029 -4.062 4.170 1.00 0.00 N ATOM 2 CA CYS A 1 -11.698 -3.602 3.693 1.00 0.00 C ATOM 3 C CYS A 1 -11.689 -3.409 2.182 1.00 0.00 C ATOM 4 O CYS A 1 -12.694 -3.635 1.508 1.00 0.00 O ATOM 5 CB CYS A 1 -10.646 -4.641 4.085 1.00 0.00 C ATOM 6 SG CYS A 1 -11.153 -6.364 3.781 1.00 0.00 S ATOM 0 H1 CYS A 1 -13.241 -3.621 5.088 1.00 0.00 H new ATOM 0 H2 CYS A 1 -13.758 -3.791 3.479 1.00 0.00 H new ATOM 0 H3 CYS A 1 -13.021 -5.096 4.277 1.00 0.00 H new ATOM 0 HA CYS A 1 -11.473 -2.641 4.156 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -9.729 -4.440 3.531 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -10.412 -4.524 5.143 1.00 0.00 H new ATOM 11 N VAL A 2 -10.541 -2.995 1.660 1.00 0.00 N ATOM 12 CA VAL A 2 -10.388 -2.775 0.227 1.00 0.00 C ATOM 13 C VAL A 2 -9.640 -3.932 -0.424 1.00 0.00 C ATOM 14 O VAL A 2 -9.115 -4.808 0.262 1.00 0.00 O ATOM 15 CB VAL A 2 -9.673 -1.432 -0.065 1.00 0.00 C ATOM 16 CG1 VAL A 2 -8.182 -1.627 -0.316 1.00 0.00 C ATOM 17 CG2 VAL A 2 -10.328 -0.726 -1.245 1.00 0.00 C ATOM 0 H VAL A 2 -9.702 -2.805 2.208 1.00 0.00 H new ATOM 0 HA VAL A 2 -11.387 -2.724 -0.206 1.00 0.00 H new ATOM 0 HB VAL A 2 -9.775 -0.805 0.821 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -7.718 -0.662 -0.517 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.721 -2.076 0.564 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.040 -2.283 -1.175 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -9.814 0.216 -1.437 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -10.265 -1.360 -2.129 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -11.375 -0.527 -1.015 1.00 0.00 H new ATOM 27 N ARG A 3 -9.606 -3.934 -1.749 1.00 0.00 N ATOM 28 CA ARG A 3 -8.933 -4.992 -2.481 1.00 0.00 C ATOM 29 C ARG A 3 -7.425 -4.760 -2.514 1.00 0.00 C ATOM 30 O ARG A 3 -6.926 -3.778 -1.963 1.00 0.00 O ATOM 31 CB ARG A 3 -9.479 -5.087 -3.906 1.00 0.00 C ATOM 32 CG ARG A 3 -10.998 -5.084 -3.978 1.00 0.00 C ATOM 33 CD ARG A 3 -11.503 -5.850 -5.191 1.00 0.00 C ATOM 34 NE ARG A 3 -12.442 -6.905 -4.820 1.00 0.00 N ATOM 35 CZ ARG A 3 -13.633 -6.679 -4.269 1.00 0.00 C ATOM 36 NH1 ARG A 3 -14.034 -5.437 -4.026 1.00 0.00 N ATOM 37 NH2 ARG A 3 -14.423 -7.697 -3.959 1.00 0.00 N ATOM 0 H ARG A 3 -10.035 -3.218 -2.335 1.00 0.00 H new ATOM 0 HA ARG A 3 -9.125 -5.932 -1.965 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -9.094 -4.251 -4.490 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -9.104 -5.999 -4.370 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -11.407 -5.528 -3.070 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -11.359 -4.056 -4.020 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -11.988 -5.159 -5.880 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -10.657 -6.288 -5.721 1.00 0.00 H new ATOM 0 HE ARG A 3 -12.169 -7.873 -4.993 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -13.429 -4.650 -4.262 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -14.947 -5.269 -3.604 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -14.119 -8.653 -4.142 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -15.335 -7.524 -3.537 1.00 0.00 H new ATOM 51 N LEU A 4 -6.704 -5.670 -3.163 1.00 0.00 N ATOM 52 CA LEU A 4 -5.254 -5.564 -3.267 1.00 0.00 C ATOM 53 C LEU A 4 -4.855 -4.437 -4.216 1.00 0.00 C ATOM 54 O LEU A 4 -4.094 -3.546 -3.850 1.00 0.00 O ATOM 55 CB LEU A 4 -4.659 -6.892 -3.744 1.00 0.00 C ATOM 56 CG LEU A 4 -3.178 -6.845 -4.123 1.00 0.00 C ATOM 57 CD1 LEU A 4 -2.363 -6.188 -3.019 1.00 0.00 C ATOM 58 CD2 LEU A 4 -2.654 -8.243 -4.412 1.00 0.00 C ATOM 0 H LEU A 4 -7.101 -6.488 -3.624 1.00 0.00 H new ATOM 0 HA LEU A 4 -4.858 -5.333 -2.278 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -4.793 -7.635 -2.957 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -5.228 -7.237 -4.608 1.00 0.00 H new ATOM 0 HG LEU A 4 -3.076 -6.246 -5.028 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -1.312 -6.164 -3.308 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -2.719 -5.170 -2.861 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -2.473 -6.759 -2.097 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -1.599 -8.188 -4.680 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -2.771 -8.866 -3.525 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -3.216 -8.678 -5.238 1.00 0.00 H new ATOM 70 N HIS A 5 -5.368 -4.488 -5.438 1.00 0.00 N ATOM 71 CA HIS A 5 -5.064 -3.482 -6.436 1.00 0.00 C ATOM 72 C HIS A 5 -6.002 -2.281 -6.321 1.00 0.00 C ATOM 73 O HIS A 5 -6.551 -1.816 -7.320 1.00 0.00 O ATOM 74 CB HIS A 5 -5.153 -4.082 -7.836 1.00 0.00 C ATOM 75 CG HIS A 5 -4.284 -5.285 -8.030 1.00 0.00 C ATOM 76 ND1 HIS A 5 -3.291 -5.352 -8.984 1.00 0.00 N ATOM 77 CD2 HIS A 5 -4.264 -6.477 -7.387 1.00 0.00 C ATOM 78 CE1 HIS A 5 -2.698 -6.531 -8.920 1.00 0.00 C ATOM 79 NE2 HIS A 5 -3.270 -7.231 -7.958 1.00 0.00 N ATOM 0 H HIS A 5 -6.000 -5.222 -5.759 1.00 0.00 H new ATOM 0 HA HIS A 5 -4.046 -3.134 -6.259 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -6.188 -4.356 -8.040 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -4.875 -3.322 -8.566 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -4.910 -6.778 -6.576 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -1.885 -6.865 -9.547 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -3.014 -8.179 -7.683 1.00 0.00 H new ATOM 88 N GLU A 6 -6.183 -1.781 -5.102 1.00 0.00 N ATOM 89 CA GLU A 6 -7.060 -0.638 -4.876 1.00 0.00 C ATOM 90 C GLU A 6 -6.495 0.301 -3.810 1.00 0.00 C ATOM 91 O GLU A 6 -5.559 -0.049 -3.084 1.00 0.00 O ATOM 92 CB GLU A 6 -8.456 -1.116 -4.465 1.00 0.00 C ATOM 93 CG GLU A 6 -9.535 -0.786 -5.483 1.00 0.00 C ATOM 94 CD GLU A 6 -9.223 -1.332 -6.861 1.00 0.00 C ATOM 95 OE1 GLU A 6 -9.105 -2.568 -6.999 1.00 0.00 O ATOM 96 OE2 GLU A 6 -9.098 -0.525 -7.806 1.00 0.00 O ATOM 0 H GLU A 6 -5.737 -2.147 -4.261 1.00 0.00 H new ATOM 0 HA GLU A 6 -7.129 -0.082 -5.811 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -8.431 -2.195 -4.311 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -8.719 -0.663 -3.509 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -10.487 -1.193 -5.142 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -9.654 0.296 -5.543 1.00 0.00 H new ATOM 103 N SER A 7 -7.077 1.492 -3.725 1.00 0.00 N ATOM 104 CA SER A 7 -6.650 2.489 -2.752 1.00 0.00 C ATOM 105 C SER A 7 -7.678 2.622 -1.633 1.00 0.00 C ATOM 106 O SER A 7 -8.771 2.062 -1.714 1.00 0.00 O ATOM 107 CB SER A 7 -6.440 3.843 -3.434 1.00 0.00 C ATOM 108 OG SER A 7 -7.640 4.308 -4.026 1.00 0.00 O ATOM 0 H SER A 7 -7.849 1.791 -4.321 1.00 0.00 H new ATOM 0 HA SER A 7 -5.705 2.161 -2.319 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.086 4.570 -2.704 1.00 0.00 H new ATOM 0 HB3 SER A 7 -5.666 3.754 -4.196 1.00 0.00 H new ATOM 0 HG SER A 7 -7.479 5.175 -4.453 1.00 0.00 H new ATOM 114 N CYS A 8 -7.321 3.361 -0.585 1.00 0.00 N ATOM 115 CA CYS A 8 -8.220 3.554 0.549 1.00 0.00 C ATOM 116 C CYS A 8 -8.537 5.033 0.778 1.00 0.00 C ATOM 117 O CYS A 8 -9.435 5.363 1.551 1.00 0.00 O ATOM 118 CB CYS A 8 -7.607 2.953 1.816 1.00 0.00 C ATOM 119 SG CYS A 8 -6.171 3.872 2.457 1.00 0.00 S ATOM 0 H CYS A 8 -6.421 3.833 -0.498 1.00 0.00 H new ATOM 0 HA CYS A 8 -9.155 3.044 0.317 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -8.372 2.909 2.591 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -7.305 1.927 1.608 1.00 0.00 H new ATOM 124 N LEU A 9 -7.794 5.914 0.100 1.00 0.00 N ATOM 125 CA LEU A 9 -7.979 7.365 0.220 1.00 0.00 C ATOM 126 C LEU A 9 -8.589 7.760 1.566 1.00 0.00 C ATOM 127 O LEU A 9 -9.803 7.923 1.685 1.00 0.00 O ATOM 128 CB LEU A 9 -8.864 7.877 -0.916 1.00 0.00 C ATOM 129 CG LEU A 9 -8.727 9.368 -1.225 1.00 0.00 C ATOM 130 CD1 LEU A 9 -7.583 9.609 -2.199 1.00 0.00 C ATOM 131 CD2 LEU A 9 -10.030 9.918 -1.784 1.00 0.00 C ATOM 0 H LEU A 9 -7.051 5.644 -0.544 1.00 0.00 H new ATOM 0 HA LEU A 9 -6.992 7.823 0.156 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -8.632 7.312 -1.819 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -9.904 7.668 -0.667 1.00 0.00 H new ATOM 0 HG LEU A 9 -8.503 9.893 -0.296 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -7.501 10.676 -2.407 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -6.651 9.252 -1.761 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -7.777 9.072 -3.128 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -9.914 10.980 -1.998 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -10.284 9.388 -2.702 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -10.827 9.780 -1.053 1.00 0.00 H new ATOM 143 N GLY A 10 -7.736 7.906 2.575 1.00 0.00 N ATOM 144 CA GLY A 10 -8.207 8.275 3.899 1.00 0.00 C ATOM 145 C GLY A 10 -7.606 7.414 4.994 1.00 0.00 C ATOM 146 O GLY A 10 -7.734 7.727 6.178 1.00 0.00 O ATOM 0 H GLY A 10 -6.727 7.776 2.500 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -7.963 9.320 4.089 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -9.293 8.190 3.931 1.00 0.00 H new ATOM 150 N GLN A 11 -6.949 6.324 4.601 1.00 0.00 N ATOM 151 CA GLN A 11 -6.327 5.414 5.558 1.00 0.00 C ATOM 152 C GLN A 11 -7.369 4.754 6.459 1.00 0.00 C ATOM 153 O GLN A 11 -7.029 4.177 7.493 1.00 0.00 O ATOM 154 CB GLN A 11 -5.299 6.162 6.409 1.00 0.00 C ATOM 155 CG GLN A 11 -4.007 5.389 6.622 1.00 0.00 C ATOM 156 CD GLN A 11 -4.244 4.006 7.192 1.00 0.00 C ATOM 157 OE1 GLN A 11 -4.082 3.000 6.500 1.00 0.00 O ATOM 158 NE2 GLN A 11 -4.632 3.946 8.461 1.00 0.00 N ATOM 0 H GLN A 11 -6.834 6.050 3.625 1.00 0.00 H new ATOM 0 HA GLN A 11 -5.824 4.630 4.992 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -5.068 7.114 5.931 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -5.740 6.390 7.379 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -3.480 5.301 5.672 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -3.359 5.950 7.296 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -4.754 4.804 8.998 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -4.808 3.041 8.898 1.00 0.00 H new ATOM 167 N GLN A 12 -8.637 4.835 6.064 1.00 0.00 N ATOM 168 CA GLN A 12 -9.719 4.234 6.842 1.00 0.00 C ATOM 169 C GLN A 12 -10.063 2.843 6.317 1.00 0.00 C ATOM 170 O GLN A 12 -10.522 1.983 7.067 1.00 0.00 O ATOM 171 CB GLN A 12 -10.975 5.124 6.837 1.00 0.00 C ATOM 172 CG GLN A 12 -10.962 6.232 5.794 1.00 0.00 C ATOM 173 CD GLN A 12 -11.146 5.708 4.382 1.00 0.00 C ATOM 174 OE1 GLN A 12 -10.296 4.988 3.858 1.00 0.00 O ATOM 175 NE2 GLN A 12 -12.262 6.069 3.760 1.00 0.00 N ATOM 0 H GLN A 12 -8.941 5.309 5.213 1.00 0.00 H new ATOM 0 HA GLN A 12 -9.367 4.143 7.870 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -11.849 4.495 6.669 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -11.090 5.573 7.824 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -11.754 6.946 6.018 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -10.018 6.773 5.856 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -12.939 6.667 4.233 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -12.442 5.748 2.809 1.00 0.00 H new ATOM 184 N VAL A 13 -9.845 2.633 5.021 1.00 0.00 N ATOM 185 CA VAL A 13 -10.140 1.348 4.395 1.00 0.00 C ATOM 186 C VAL A 13 -8.869 0.532 4.164 1.00 0.00 C ATOM 187 O VAL A 13 -8.246 0.626 3.108 1.00 0.00 O ATOM 188 CB VAL A 13 -10.861 1.540 3.046 1.00 0.00 C ATOM 189 CG1 VAL A 13 -11.319 0.200 2.489 1.00 0.00 C ATOM 190 CG2 VAL A 13 -12.040 2.490 3.200 1.00 0.00 C ATOM 0 H VAL A 13 -9.466 3.335 4.385 1.00 0.00 H new ATOM 0 HA VAL A 13 -10.791 0.807 5.082 1.00 0.00 H new ATOM 0 HB VAL A 13 -10.157 1.981 2.340 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -11.826 0.356 1.537 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -10.454 -0.446 2.338 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -12.006 -0.271 3.192 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -12.536 2.613 2.237 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -12.746 2.080 3.922 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -11.683 3.458 3.551 1.00 0.00 H new ATOM 200 N PRO A 14 -8.467 -0.290 5.152 1.00 0.00 N ATOM 201 CA PRO A 14 -7.268 -1.124 5.039 1.00 0.00 C ATOM 202 C PRO A 14 -7.424 -2.226 4.000 1.00 0.00 C ATOM 203 O PRO A 14 -8.540 -2.623 3.664 1.00 0.00 O ATOM 204 CB PRO A 14 -7.113 -1.731 6.432 1.00 0.00 C ATOM 205 CG PRO A 14 -8.480 -1.687 7.025 1.00 0.00 C ATOM 206 CD PRO A 14 -9.149 -0.471 6.445 1.00 0.00 C ATOM 0 HA PRO A 14 -6.405 -0.543 4.716 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -6.739 -2.753 6.378 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -6.403 -1.163 7.033 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -9.039 -2.591 6.783 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -8.431 -1.623 8.112 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -10.220 -0.625 6.316 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -9.027 0.400 7.089 1.00 0.00 H new ATOM 214 N CYS A 15 -6.299 -2.715 3.493 1.00 0.00 N ATOM 215 CA CYS A 15 -6.310 -3.774 2.489 1.00 0.00 C ATOM 216 C CYS A 15 -6.862 -5.075 3.060 1.00 0.00 C ATOM 217 O CYS A 15 -6.599 -5.421 4.213 1.00 0.00 O ATOM 218 CB CYS A 15 -4.905 -4.009 1.936 1.00 0.00 C ATOM 219 SG CYS A 15 -4.880 -4.861 0.327 1.00 0.00 S ATOM 0 H CYS A 15 -5.368 -2.396 3.760 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.963 -3.448 1.679 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.399 -3.049 1.836 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.335 -4.596 2.656 1.00 0.00 H new ATOM 224 N CYS A 16 -7.624 -5.794 2.242 1.00 0.00 N ATOM 225 CA CYS A 16 -8.210 -7.064 2.657 1.00 0.00 C ATOM 226 C CYS A 16 -7.148 -8.161 2.765 1.00 0.00 C ATOM 227 O CYS A 16 -7.436 -9.264 3.231 1.00 0.00 O ATOM 228 CB CYS A 16 -9.287 -7.498 1.659 1.00 0.00 C ATOM 229 SG CYS A 16 -10.863 -6.589 1.786 1.00 0.00 S ATOM 0 H CYS A 16 -7.850 -5.518 1.286 1.00 0.00 H new ATOM 0 HA CYS A 16 -8.656 -6.917 3.641 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -8.895 -7.378 0.649 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -9.485 -8.561 1.800 1.00 0.00 H new ATOM 234 N ASP A 17 -5.928 -7.867 2.316 1.00 0.00 N ATOM 235 CA ASP A 17 -4.848 -8.849 2.352 1.00 0.00 C ATOM 236 C ASP A 17 -4.086 -8.813 3.680 1.00 0.00 C ATOM 237 O ASP A 17 -3.768 -7.740 4.201 1.00 0.00 O ATOM 238 CB ASP A 17 -3.882 -8.611 1.189 1.00 0.00 C ATOM 239 CG ASP A 17 -2.775 -9.645 1.134 1.00 0.00 C ATOM 240 OD1 ASP A 17 -1.773 -9.483 1.862 1.00 0.00 O ATOM 241 OD2 ASP A 17 -2.909 -10.619 0.363 1.00 0.00 O ATOM 0 H ASP A 17 -5.665 -6.962 1.926 1.00 0.00 H new ATOM 0 HA ASP A 17 -5.299 -9.837 2.256 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -4.437 -8.627 0.251 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -3.443 -7.618 1.283 1.00 0.00 H new ATOM 246 N PRO A 18 -3.766 -9.996 4.240 1.00 0.00 N ATOM 247 CA PRO A 18 -3.029 -10.098 5.501 1.00 0.00 C ATOM 248 C PRO A 18 -1.702 -9.351 5.439 1.00 0.00 C ATOM 249 O PRO A 18 -0.969 -9.447 4.455 1.00 0.00 O ATOM 250 CB PRO A 18 -2.793 -11.606 5.675 1.00 0.00 C ATOM 251 CG PRO A 18 -3.062 -12.205 4.337 1.00 0.00 C ATOM 252 CD PRO A 18 -4.085 -11.320 3.686 1.00 0.00 C ATOM 0 HA PRO A 18 -3.578 -9.654 6.332 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -1.772 -11.809 5.999 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -3.456 -12.023 6.433 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -2.151 -12.253 3.740 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -3.433 -13.225 4.434 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -4.001 -11.335 2.599 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -5.102 -11.628 3.931 1.00 0.00 H new ATOM 260 N CYS A 19 -1.405 -8.600 6.493 1.00 0.00 N ATOM 261 CA CYS A 19 -0.170 -7.826 6.555 1.00 0.00 C ATOM 262 C CYS A 19 -0.144 -6.741 5.475 1.00 0.00 C ATOM 263 O CYS A 19 0.897 -6.139 5.219 1.00 0.00 O ATOM 264 CB CYS A 19 1.046 -8.745 6.404 1.00 0.00 C ATOM 265 SG CYS A 19 2.649 -7.907 6.640 1.00 0.00 S ATOM 0 H CYS A 19 -2.001 -8.510 7.316 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.129 -7.340 7.530 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.964 -9.559 7.125 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.026 -9.195 5.411 1.00 0.00 H new ATOM 270 N ALA A 20 -1.293 -6.487 4.848 1.00 0.00 N ATOM 271 CA ALA A 20 -1.375 -5.468 3.810 1.00 0.00 C ATOM 272 C ALA A 20 -2.055 -4.210 4.337 1.00 0.00 C ATOM 273 O ALA A 20 -3.273 -4.176 4.517 1.00 0.00 O ATOM 274 CB ALA A 20 -2.113 -6.005 2.594 1.00 0.00 C ATOM 0 H ALA A 20 -2.171 -6.970 5.041 1.00 0.00 H new ATOM 0 HA ALA A 20 -0.361 -5.205 3.510 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -2.165 -5.231 1.829 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -1.582 -6.871 2.199 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -3.122 -6.299 2.882 1.00 0.00 H new ATOM 280 N THR A 21 -1.260 -3.176 4.582 1.00 0.00 N ATOM 281 CA THR A 21 -1.778 -1.912 5.086 1.00 0.00 C ATOM 282 C THR A 21 -1.742 -0.846 3.999 1.00 0.00 C ATOM 283 O THR A 21 -0.975 -0.947 3.042 1.00 0.00 O ATOM 284 CB THR A 21 -0.968 -1.450 6.299 1.00 0.00 C ATOM 285 OG1 THR A 21 -1.512 -0.260 6.842 1.00 0.00 O ATOM 286 CG2 THR A 21 0.488 -1.186 5.981 1.00 0.00 C ATOM 0 H THR A 21 -0.250 -3.189 4.439 1.00 0.00 H new ATOM 0 HA THR A 21 -2.813 -2.064 5.390 1.00 0.00 H new ATOM 0 HB THR A 21 -1.024 -2.271 7.013 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.981 0.018 7.617 1.00 0.00 H new ATOM 0 HG21 THR A 21 1.005 -0.862 6.884 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.950 -2.099 5.607 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.559 -0.406 5.223 1.00 0.00 H new ATOM 294 N CYS A 22 -2.576 0.176 4.150 1.00 0.00 N ATOM 295 CA CYS A 22 -2.636 1.258 3.177 1.00 0.00 C ATOM 296 C CYS A 22 -1.412 2.161 3.287 1.00 0.00 C ATOM 297 O CYS A 22 -1.302 2.965 4.213 1.00 0.00 O ATOM 298 CB CYS A 22 -3.908 2.081 3.374 1.00 0.00 C ATOM 299 SG CYS A 22 -4.581 2.779 1.833 1.00 0.00 S ATOM 0 H CYS A 22 -3.219 0.277 4.936 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.649 0.814 2.182 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.668 1.452 3.839 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.699 2.894 4.069 1.00 0.00 H new ATOM 304 N TYR A 23 -0.496 2.025 2.335 1.00 0.00 N ATOM 305 CA TYR A 23 0.718 2.833 2.324 1.00 0.00 C ATOM 306 C TYR A 23 0.553 4.044 1.412 1.00 0.00 C ATOM 307 O TYR A 23 -0.051 3.950 0.342 1.00 0.00 O ATOM 308 CB TYR A 23 1.914 1.997 1.867 1.00 0.00 C ATOM 309 CG TYR A 23 3.237 2.721 1.978 1.00 0.00 C ATOM 310 CD1 TYR A 23 3.635 3.631 1.007 1.00 0.00 C ATOM 311 CD2 TYR A 23 4.087 2.495 3.054 1.00 0.00 C ATOM 312 CE1 TYR A 23 4.843 4.295 1.104 1.00 0.00 C ATOM 313 CE2 TYR A 23 5.295 3.156 3.159 1.00 0.00 C ATOM 314 CZ TYR A 23 5.669 4.054 2.182 1.00 0.00 C ATOM 315 OH TYR A 23 6.873 4.713 2.283 1.00 0.00 O ATOM 0 H TYR A 23 -0.571 1.364 1.562 1.00 0.00 H new ATOM 0 HA TYR A 23 0.899 3.183 3.340 1.00 0.00 H new ATOM 0 HB2 TYR A 23 1.958 1.085 2.462 1.00 0.00 H new ATOM 0 HB3 TYR A 23 1.761 1.695 0.831 1.00 0.00 H new ATOM 0 HD1 TYR A 23 2.990 3.823 0.162 1.00 0.00 H new ATOM 0 HD2 TYR A 23 3.798 1.791 3.820 1.00 0.00 H new ATOM 0 HE1 TYR A 23 5.139 4.999 0.340 1.00 0.00 H new ATOM 0 HE2 TYR A 23 5.944 2.970 4.002 1.00 0.00 H new ATOM 0 HH TYR A 23 7.333 4.431 3.101 1.00 0.00 H new ATOM 325 N CYS A 24 1.093 5.178 1.844 1.00 0.00 N ATOM 326 CA CYS A 24 1.009 6.410 1.070 1.00 0.00 C ATOM 327 C CYS A 24 2.357 6.753 0.445 1.00 0.00 C ATOM 328 O CYS A 24 3.396 6.656 1.098 1.00 0.00 O ATOM 329 CB CYS A 24 0.543 7.564 1.959 1.00 0.00 C ATOM 330 SG CYS A 24 -0.878 7.155 3.025 1.00 0.00 S ATOM 0 H CYS A 24 1.594 5.269 2.728 1.00 0.00 H new ATOM 0 HA CYS A 24 0.284 6.257 0.270 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.375 7.883 2.587 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.277 8.411 1.327 1.00 0.00 H new ATOM 335 N ARG A 25 2.334 7.156 -0.822 1.00 0.00 N ATOM 336 CA ARG A 25 3.560 7.515 -1.526 1.00 0.00 C ATOM 337 C ARG A 25 4.109 8.849 -1.033 1.00 0.00 C ATOM 338 O ARG A 25 5.238 9.225 -1.350 1.00 0.00 O ATOM 339 CB ARG A 25 3.316 7.566 -3.031 1.00 0.00 C ATOM 340 CG ARG A 25 4.151 6.567 -3.815 1.00 0.00 C ATOM 341 CD ARG A 25 5.474 7.172 -4.255 1.00 0.00 C ATOM 342 NE ARG A 25 5.284 8.318 -5.141 1.00 0.00 N ATOM 343 CZ ARG A 25 6.268 8.898 -5.826 1.00 0.00 C ATOM 344 NH1 ARG A 25 7.511 8.441 -5.730 1.00 0.00 N ATOM 345 NH2 ARG A 25 6.009 9.935 -6.608 1.00 0.00 N ATOM 0 H ARG A 25 1.484 7.242 -1.380 1.00 0.00 H new ATOM 0 HA ARG A 25 4.303 6.746 -1.316 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.260 7.378 -3.226 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.533 8.571 -3.392 1.00 0.00 H new ATOM 0 HG2 ARG A 25 4.339 5.686 -3.201 1.00 0.00 H new ATOM 0 HG3 ARG A 25 3.594 6.232 -4.690 1.00 0.00 H new ATOM 0 HD2 ARG A 25 6.040 7.483 -3.377 1.00 0.00 H new ATOM 0 HD3 ARG A 25 6.068 6.414 -4.765 1.00 0.00 H new ATOM 0 HE ARG A 25 4.342 8.696 -5.241 1.00 0.00 H new ATOM 0 HH11 ARG A 25 7.716 7.642 -5.130 1.00 0.00 H new ATOM 0 HH12 ARG A 25 8.261 8.889 -6.257 1.00 0.00 H new ATOM 0 HH21 ARG A 25 5.056 10.290 -6.686 1.00 0.00 H new ATOM 0 HH22 ARG A 25 6.763 10.379 -7.132 1.00 0.00 H new ATOM 359 N PHE A 26 3.305 9.556 -0.251 1.00 0.00 N ATOM 360 CA PHE A 26 3.700 10.842 0.297 1.00 0.00 C ATOM 361 C PHE A 26 3.096 11.019 1.688 1.00 0.00 C ATOM 362 O PHE A 26 2.773 10.039 2.360 1.00 0.00 O ATOM 363 CB PHE A 26 3.256 11.972 -0.635 1.00 0.00 C ATOM 364 CG PHE A 26 4.341 12.969 -0.934 1.00 0.00 C ATOM 365 CD1 PHE A 26 5.217 13.383 0.057 1.00 0.00 C ATOM 366 CD2 PHE A 26 4.484 13.494 -2.211 1.00 0.00 C ATOM 367 CE1 PHE A 26 6.214 14.298 -0.217 1.00 0.00 C ATOM 368 CE2 PHE A 26 5.479 14.411 -2.489 1.00 0.00 C ATOM 369 CZ PHE A 26 6.346 14.814 -1.492 1.00 0.00 C ATOM 0 H PHE A 26 2.368 9.256 0.019 1.00 0.00 H new ATOM 0 HA PHE A 26 4.786 10.877 0.382 1.00 0.00 H new ATOM 0 HB2 PHE A 26 2.902 11.541 -1.572 1.00 0.00 H new ATOM 0 HB3 PHE A 26 2.411 12.492 -0.184 1.00 0.00 H new ATOM 0 HD1 PHE A 26 5.119 12.985 1.056 1.00 0.00 H new ATOM 0 HD2 PHE A 26 3.810 13.182 -2.995 1.00 0.00 H new ATOM 0 HE1 PHE A 26 6.890 14.610 0.565 1.00 0.00 H new ATOM 0 HE2 PHE A 26 5.579 14.813 -3.486 1.00 0.00 H new ATOM 0 HZ PHE A 26 7.125 15.530 -1.708 1.00 0.00 H new ATOM 379 N PHE A 27 2.931 12.266 2.115 1.00 0.00 N ATOM 380 CA PHE A 27 2.360 12.558 3.410 1.00 0.00 C ATOM 381 C PHE A 27 0.983 11.914 3.544 1.00 0.00 C ATOM 382 O PHE A 27 0.786 11.007 4.353 1.00 0.00 O ATOM 383 CB PHE A 27 2.260 14.073 3.611 1.00 0.00 C ATOM 384 CG PHE A 27 2.782 14.904 2.469 1.00 0.00 C ATOM 385 CD1 PHE A 27 1.980 15.185 1.374 1.00 0.00 C ATOM 386 CD2 PHE A 27 4.075 15.402 2.492 1.00 0.00 C ATOM 387 CE1 PHE A 27 2.457 15.946 0.325 1.00 0.00 C ATOM 388 CE2 PHE A 27 4.559 16.165 1.445 1.00 0.00 C ATOM 389 CZ PHE A 27 3.748 16.437 0.359 1.00 0.00 C ATOM 0 H PHE A 27 3.189 13.091 1.574 1.00 0.00 H new ATOM 0 HA PHE A 27 3.011 12.143 4.180 1.00 0.00 H new ATOM 0 HB2 PHE A 27 1.215 14.333 3.782 1.00 0.00 H new ATOM 0 HB3 PHE A 27 2.807 14.341 4.515 1.00 0.00 H new ATOM 0 HD1 PHE A 27 0.970 14.804 1.341 1.00 0.00 H new ATOM 0 HD2 PHE A 27 4.713 15.192 3.338 1.00 0.00 H new ATOM 0 HE1 PHE A 27 1.821 16.157 -0.522 1.00 0.00 H new ATOM 0 HE2 PHE A 27 5.569 16.548 1.476 1.00 0.00 H new ATOM 0 HZ PHE A 27 4.123 17.032 -0.461 1.00 0.00 H new ATOM 399 N ASN A 28 0.037 12.389 2.740 1.00 0.00 N ATOM 400 CA ASN A 28 -1.319 11.858 2.756 1.00 0.00 C ATOM 401 C ASN A 28 -2.013 12.113 1.424 1.00 0.00 C ATOM 402 O ASN A 28 -2.750 13.087 1.275 1.00 0.00 O ATOM 403 CB ASN A 28 -2.124 12.493 3.893 1.00 0.00 C ATOM 404 CG ASN A 28 -2.065 14.008 3.869 1.00 0.00 C ATOM 405 OD1 ASN A 28 -1.042 14.607 4.198 1.00 0.00 O ATOM 406 ND2 ASN A 28 -3.167 14.636 3.476 1.00 0.00 N ATOM 0 H ASN A 28 0.186 13.142 2.068 1.00 0.00 H new ATOM 0 HA ASN A 28 -1.262 10.782 2.918 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -3.163 12.172 3.822 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -1.744 12.133 4.849 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -3.187 15.655 3.438 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -3.993 14.099 3.212 1.00 0.00 H new ATOM 413 N ALA A 29 -1.772 11.236 0.451 1.00 0.00 N ATOM 414 CA ALA A 29 -2.379 11.387 -0.868 1.00 0.00 C ATOM 415 C ALA A 29 -2.588 10.038 -1.549 1.00 0.00 C ATOM 416 O ALA A 29 -3.709 9.531 -1.607 1.00 0.00 O ATOM 417 CB ALA A 29 -1.520 12.291 -1.740 1.00 0.00 C ATOM 0 H ALA A 29 -1.166 10.421 0.550 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.359 11.844 -0.733 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -1.983 12.396 -2.721 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -1.433 13.272 -1.273 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.528 11.853 -1.852 1.00 0.00 H new ATOM 423 N PHE A 30 -1.510 9.465 -2.071 1.00 0.00 N ATOM 424 CA PHE A 30 -1.588 8.179 -2.755 1.00 0.00 C ATOM 425 C PHE A 30 -1.513 7.022 -1.762 1.00 0.00 C ATOM 426 O PHE A 30 -0.530 6.283 -1.724 1.00 0.00 O ATOM 427 CB PHE A 30 -0.463 8.062 -3.786 1.00 0.00 C ATOM 428 CG PHE A 30 -0.910 7.483 -5.099 1.00 0.00 C ATOM 429 CD1 PHE A 30 -1.674 6.327 -5.137 1.00 0.00 C ATOM 430 CD2 PHE A 30 -0.568 8.095 -6.294 1.00 0.00 C ATOM 431 CE1 PHE A 30 -2.089 5.794 -6.342 1.00 0.00 C ATOM 432 CE2 PHE A 30 -0.978 7.565 -7.503 1.00 0.00 C ATOM 433 CZ PHE A 30 -1.740 6.413 -7.527 1.00 0.00 C ATOM 0 H PHE A 30 -0.574 9.869 -2.034 1.00 0.00 H new ATOM 0 HA PHE A 30 -2.549 8.125 -3.266 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -0.037 9.050 -3.960 1.00 0.00 H new ATOM 0 HB3 PHE A 30 0.332 7.439 -3.375 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -1.948 5.837 -4.214 1.00 0.00 H new ATOM 0 HD2 PHE A 30 0.026 8.997 -6.281 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -2.686 4.894 -6.358 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -0.703 8.051 -8.428 1.00 0.00 H new ATOM 0 HZ PHE A 30 -2.062 5.997 -8.470 1.00 0.00 H new ATOM 443 N CYS A 31 -2.563 6.870 -0.959 1.00 0.00 N ATOM 444 CA CYS A 31 -2.620 5.802 0.034 1.00 0.00 C ATOM 445 C CYS A 31 -3.417 4.612 -0.492 1.00 0.00 C ATOM 446 O CYS A 31 -4.640 4.682 -0.626 1.00 0.00 O ATOM 447 CB CYS A 31 -3.247 6.315 1.329 1.00 0.00 C ATOM 448 SG CYS A 31 -2.479 7.834 1.978 1.00 0.00 S ATOM 0 H CYS A 31 -3.385 7.473 -0.977 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.600 5.474 0.236 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.307 6.502 1.157 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.179 5.534 2.087 1.00 0.00 H new ATOM 453 N TYR A 32 -2.720 3.517 -0.787 1.00 0.00 N ATOM 454 CA TYR A 32 -3.376 2.319 -1.298 1.00 0.00 C ATOM 455 C TYR A 32 -2.812 1.057 -0.653 1.00 0.00 C ATOM 456 O TYR A 32 -1.884 1.122 0.153 1.00 0.00 O ATOM 457 CB TYR A 32 -3.236 2.239 -2.821 1.00 0.00 C ATOM 458 CG TYR A 32 -1.823 1.977 -3.292 1.00 0.00 C ATOM 459 CD1 TYR A 32 -0.811 2.901 -3.065 1.00 0.00 C ATOM 460 CD2 TYR A 32 -1.502 0.805 -3.963 1.00 0.00 C ATOM 461 CE1 TYR A 32 0.481 2.664 -3.494 1.00 0.00 C ATOM 462 CE2 TYR A 32 -0.213 0.559 -4.395 1.00 0.00 C ATOM 463 CZ TYR A 32 0.775 1.491 -4.158 1.00 0.00 C ATOM 464 OH TYR A 32 2.059 1.252 -4.587 1.00 0.00 O ATOM 0 H TYR A 32 -1.709 3.436 -0.682 1.00 0.00 H new ATOM 0 HA TYR A 32 -4.433 2.386 -1.041 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -3.886 1.448 -3.195 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -3.587 3.174 -3.258 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -1.038 3.820 -2.545 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -2.273 0.073 -4.151 1.00 0.00 H new ATOM 0 HE1 TYR A 32 1.256 3.393 -3.310 1.00 0.00 H new ATOM 0 HE2 TYR A 32 0.019 -0.358 -4.915 1.00 0.00 H new ATOM 0 HH TYR A 32 2.097 0.381 -5.035 1.00 0.00 H new ATOM 474 N CYS A 33 -3.383 -0.091 -1.013 1.00 0.00 N ATOM 475 CA CYS A 33 -2.944 -1.374 -0.465 1.00 0.00 C ATOM 476 C CYS A 33 -1.433 -1.552 -0.592 1.00 0.00 C ATOM 477 O CYS A 33 -0.868 -1.406 -1.676 1.00 0.00 O ATOM 478 CB CYS A 33 -3.649 -2.526 -1.182 1.00 0.00 C ATOM 479 SG CYS A 33 -3.188 -4.177 -0.561 1.00 0.00 S ATOM 0 H CYS A 33 -4.150 -0.160 -1.681 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.205 -1.382 0.593 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.727 -2.399 -1.081 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.421 -2.472 -2.246 1.00 0.00 H new ATOM 484 N ARG A 34 -0.788 -1.882 0.522 1.00 0.00 N ATOM 485 CA ARG A 34 0.655 -2.097 0.539 1.00 0.00 C ATOM 486 C ARG A 34 1.008 -3.262 1.456 1.00 0.00 C ATOM 487 O ARG A 34 0.525 -3.342 2.584 1.00 0.00 O ATOM 488 CB ARG A 34 1.378 -0.826 0.992 1.00 0.00 C ATOM 489 CG ARG A 34 2.889 -0.979 1.088 1.00 0.00 C ATOM 490 CD ARG A 34 3.472 -1.626 -0.159 1.00 0.00 C ATOM 491 NE ARG A 34 4.739 -1.015 -0.552 1.00 0.00 N ATOM 492 CZ ARG A 34 4.835 0.113 -1.254 1.00 0.00 C ATOM 493 NH1 ARG A 34 3.741 0.759 -1.638 1.00 0.00 N ATOM 494 NH2 ARG A 34 6.028 0.597 -1.571 1.00 0.00 N ATOM 0 H ARG A 34 -1.242 -2.007 1.427 1.00 0.00 H new ATOM 0 HA ARG A 34 0.980 -2.340 -0.472 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.147 -0.020 0.295 1.00 0.00 H new ATOM 0 HB3 ARG A 34 0.990 -0.526 1.966 1.00 0.00 H new ATOM 0 HG2 ARG A 34 3.345 0.000 1.236 1.00 0.00 H new ATOM 0 HG3 ARG A 34 3.138 -1.582 1.961 1.00 0.00 H new ATOM 0 HD2 ARG A 34 3.624 -2.690 0.022 1.00 0.00 H new ATOM 0 HD3 ARG A 34 2.759 -1.541 -0.979 1.00 0.00 H new ATOM 0 HE ARG A 34 5.603 -1.480 -0.272 1.00 0.00 H new ATOM 0 HH11 ARG A 34 2.821 0.392 -1.396 1.00 0.00 H new ATOM 0 HH12 ARG A 34 3.821 1.622 -2.175 1.00 0.00 H new ATOM 0 HH21 ARG A 34 6.872 0.106 -1.277 1.00 0.00 H new ATOM 0 HH22 ARG A 34 6.102 1.461 -2.109 1.00 0.00 H new ATOM 508 N LYS A 35 1.844 -4.171 0.966 1.00 0.00 N ATOM 509 CA LYS A 35 2.249 -5.339 1.746 1.00 0.00 C ATOM 510 C LYS A 35 3.410 -5.018 2.689 1.00 0.00 C ATOM 511 O LYS A 35 4.279 -5.860 2.915 1.00 0.00 O ATOM 512 CB LYS A 35 2.641 -6.486 0.813 1.00 0.00 C ATOM 513 CG LYS A 35 1.670 -6.692 -0.339 1.00 0.00 C ATOM 514 CD LYS A 35 2.363 -6.552 -1.686 1.00 0.00 C ATOM 515 CE LYS A 35 1.383 -6.153 -2.778 1.00 0.00 C ATOM 516 NZ LYS A 35 2.081 -5.661 -3.999 1.00 0.00 N ATOM 0 H LYS A 35 2.255 -4.123 0.034 1.00 0.00 H new ATOM 0 HA LYS A 35 1.396 -5.638 2.355 1.00 0.00 H new ATOM 0 HB2 LYS A 35 3.635 -6.292 0.409 1.00 0.00 H new ATOM 0 HB3 LYS A 35 2.707 -7.408 1.391 1.00 0.00 H new ATOM 0 HG2 LYS A 35 1.218 -7.681 -0.263 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.861 -5.965 -0.268 1.00 0.00 H new ATOM 0 HD2 LYS A 35 3.153 -5.805 -1.614 1.00 0.00 H new ATOM 0 HD3 LYS A 35 2.840 -7.496 -1.951 1.00 0.00 H new ATOM 0 HE2 LYS A 35 0.759 -7.009 -3.036 1.00 0.00 H new ATOM 0 HE3 LYS A 35 0.718 -5.376 -2.402 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 1.378 -5.399 -4.719 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 2.656 -4.829 -3.758 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 2.697 -6.411 -4.373 1.00 0.00 H new ATOM 530 N LEU A 36 3.418 -3.807 3.242 1.00 0.00 N ATOM 531 CA LEU A 36 4.464 -3.390 4.163 1.00 0.00 C ATOM 532 C LEU A 36 5.846 -3.556 3.546 1.00 0.00 C ATOM 533 O LEU A 36 6.347 -4.670 3.396 1.00 0.00 O ATOM 534 CB LEU A 36 4.369 -4.174 5.469 1.00 0.00 C ATOM 535 CG LEU A 36 3.600 -3.454 6.573 1.00 0.00 C ATOM 536 CD1 LEU A 36 2.411 -4.285 7.035 1.00 0.00 C ATOM 537 CD2 LEU A 36 4.516 -3.132 7.745 1.00 0.00 C ATOM 0 H LEU A 36 2.707 -3.097 3.065 1.00 0.00 H new ATOM 0 HA LEU A 36 4.317 -2.331 4.376 1.00 0.00 H new ATOM 0 HB2 LEU A 36 3.888 -5.132 5.271 1.00 0.00 H new ATOM 0 HB3 LEU A 36 5.376 -4.391 5.824 1.00 0.00 H new ATOM 0 HG LEU A 36 3.222 -2.516 6.166 1.00 0.00 H new ATOM 0 HD11 LEU A 36 1.878 -3.752 7.822 1.00 0.00 H new ATOM 0 HD12 LEU A 36 1.739 -4.457 6.194 1.00 0.00 H new ATOM 0 HD13 LEU A 36 2.763 -5.242 7.420 1.00 0.00 H new ATOM 0 HD21 LEU A 36 3.948 -2.619 8.521 1.00 0.00 H new ATOM 0 HD22 LEU A 36 4.929 -4.056 8.149 1.00 0.00 H new ATOM 0 HD23 LEU A 36 5.329 -2.490 7.406 1.00 0.00 H new ATOM 549 N GLY A 37 6.457 -2.434 3.199 1.00 0.00 N ATOM 550 CA GLY A 37 7.782 -2.460 2.606 1.00 0.00 C ATOM 551 C GLY A 37 8.865 -2.794 3.614 1.00 0.00 C ATOM 552 O GLY A 37 9.824 -2.040 3.778 1.00 0.00 O ATOM 0 H GLY A 37 6.060 -1.502 3.317 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.801 -3.194 1.801 1.00 0.00 H new ATOM 0 HA3 GLY A 37 7.995 -1.489 2.158 1.00 0.00 H new ATOM 556 N THR A 38 8.714 -3.930 4.292 1.00 0.00 N ATOM 557 CA THR A 38 9.686 -4.365 5.286 1.00 0.00 C ATOM 558 C THR A 38 10.732 -5.274 4.652 1.00 0.00 C ATOM 559 O THR A 38 10.680 -6.495 4.798 1.00 0.00 O ATOM 560 CB THR A 38 8.982 -5.094 6.435 1.00 0.00 C ATOM 561 OG1 THR A 38 7.616 -4.725 6.500 1.00 0.00 O ATOM 562 CG2 THR A 38 9.598 -4.810 7.788 1.00 0.00 C ATOM 0 H THR A 38 7.925 -4.565 4.169 1.00 0.00 H new ATOM 0 HA THR A 38 10.188 -3.483 5.683 1.00 0.00 H new ATOM 0 HB THR A 38 9.094 -6.156 6.217 1.00 0.00 H new ATOM 0 HG1 THR A 38 7.183 -5.202 7.239 1.00 0.00 H new ATOM 0 HG21 THR A 38 9.053 -5.356 8.558 1.00 0.00 H new ATOM 0 HG22 THR A 38 10.641 -5.128 7.787 1.00 0.00 H new ATOM 0 HG23 THR A 38 9.545 -3.741 7.995 1.00 0.00 H new ATOM 570 N ALA A 39 11.678 -4.670 3.946 1.00 0.00 N ATOM 571 CA ALA A 39 12.737 -5.423 3.285 1.00 0.00 C ATOM 572 C ALA A 39 13.580 -6.204 4.289 1.00 0.00 C ATOM 573 O ALA A 39 14.308 -7.125 3.918 1.00 0.00 O ATOM 574 CB ALA A 39 13.618 -4.489 2.468 1.00 0.00 C ATOM 0 H ALA A 39 11.734 -3.660 3.816 1.00 0.00 H new ATOM 0 HA ALA A 39 12.266 -6.143 2.616 1.00 0.00 H new ATOM 0 HB1 ALA A 39 14.404 -5.065 1.980 1.00 0.00 H new ATOM 0 HB2 ALA A 39 13.014 -3.987 1.712 1.00 0.00 H new ATOM 0 HB3 ALA A 39 14.068 -3.745 3.126 1.00 0.00 H new ATOM 580 N MET A 40 13.476 -5.836 5.561 1.00 0.00 N ATOM 581 CA MET A 40 14.228 -6.505 6.615 1.00 0.00 C ATOM 582 C MET A 40 13.499 -7.757 7.093 1.00 0.00 C ATOM 583 O MET A 40 14.102 -8.818 7.248 1.00 0.00 O ATOM 584 CB MET A 40 14.457 -5.554 7.791 1.00 0.00 C ATOM 585 CG MET A 40 15.712 -4.707 7.651 1.00 0.00 C ATOM 586 SD MET A 40 17.173 -5.509 8.340 1.00 0.00 S ATOM 587 CE MET A 40 18.255 -4.102 8.572 1.00 0.00 C ATOM 0 H MET A 40 12.877 -5.077 5.887 1.00 0.00 H new ATOM 0 HA MET A 40 15.193 -6.802 6.205 1.00 0.00 H new ATOM 0 HB2 MET A 40 13.593 -4.896 7.889 1.00 0.00 H new ATOM 0 HB3 MET A 40 14.521 -6.135 8.711 1.00 0.00 H new ATOM 0 HG2 MET A 40 15.884 -4.491 6.596 1.00 0.00 H new ATOM 0 HG3 MET A 40 15.558 -3.751 8.151 1.00 0.00 H new ATOM 0 HE1 MET A 40 19.203 -4.437 8.993 1.00 0.00 H new ATOM 0 HE2 MET A 40 18.435 -3.619 7.611 1.00 0.00 H new ATOM 0 HE3 MET A 40 17.787 -3.391 9.253 1.00 0.00 H new ATOM 597 N ASN A 41 12.195 -7.626 7.325 1.00 0.00 N ATOM 598 CA ASN A 41 11.384 -8.748 7.785 1.00 0.00 C ATOM 599 C ASN A 41 9.942 -8.617 7.296 1.00 0.00 C ATOM 600 O ASN A 41 9.043 -8.283 8.069 1.00 0.00 O ATOM 601 CB ASN A 41 11.414 -8.832 9.313 1.00 0.00 C ATOM 602 CG ASN A 41 12.437 -9.831 9.816 1.00 0.00 C ATOM 603 OD1 ASN A 41 12.089 -10.933 10.241 1.00 0.00 O ATOM 604 ND2 ASN A 41 13.708 -9.449 9.774 1.00 0.00 N ATOM 0 H ASN A 41 11.679 -6.755 7.202 1.00 0.00 H new ATOM 0 HA ASN A 41 11.805 -9.663 7.370 1.00 0.00 H new ATOM 0 HB2 ASN A 41 11.638 -7.848 9.724 1.00 0.00 H new ATOM 0 HB3 ASN A 41 10.426 -9.112 9.678 1.00 0.00 H new ATOM 0 HD21 ASN A 41 14.441 -10.078 10.102 1.00 0.00 H new ATOM 0 HD22 ASN A 41 13.952 -8.526 9.414 1.00 0.00 H new ATOM 611 N PRO A 42 9.703 -8.878 6.000 1.00 0.00 N ATOM 612 CA PRO A 42 8.370 -8.789 5.408 1.00 0.00 C ATOM 613 C PRO A 42 7.553 -10.063 5.611 1.00 0.00 C ATOM 614 O PRO A 42 8.103 -11.119 5.928 1.00 0.00 O ATOM 615 CB PRO A 42 8.678 -8.583 3.928 1.00 0.00 C ATOM 616 CG PRO A 42 9.951 -9.329 3.704 1.00 0.00 C ATOM 617 CD PRO A 42 10.717 -9.281 5.004 1.00 0.00 C ATOM 0 HA PRO A 42 7.768 -7.999 5.857 1.00 0.00 H new ATOM 0 HB2 PRO A 42 7.876 -8.968 3.298 1.00 0.00 H new ATOM 0 HB3 PRO A 42 8.790 -7.525 3.689 1.00 0.00 H new ATOM 0 HG2 PRO A 42 9.749 -10.359 3.412 1.00 0.00 H new ATOM 0 HG3 PRO A 42 10.528 -8.876 2.898 1.00 0.00 H new ATOM 0 HD2 PRO A 42 11.152 -10.250 5.247 1.00 0.00 H new ATOM 0 HD3 PRO A 42 11.538 -8.565 4.958 1.00 0.00 H new ATOM 625 N CYS A 43 6.242 -9.957 5.426 1.00 0.00 N ATOM 626 CA CYS A 43 5.351 -11.075 5.581 1.00 0.00 C ATOM 627 C CYS A 43 5.336 -11.931 4.324 1.00 0.00 C ATOM 628 O CYS A 43 6.351 -12.505 3.932 1.00 0.00 O ATOM 629 CB CYS A 43 3.958 -10.543 5.887 1.00 0.00 C ATOM 630 SG CYS A 43 3.888 -9.379 7.288 1.00 0.00 S ATOM 0 H CYS A 43 5.777 -9.088 5.164 1.00 0.00 H new ATOM 0 HA CYS A 43 5.693 -11.706 6.401 1.00 0.00 H new ATOM 0 HB2 CYS A 43 3.568 -10.047 4.998 1.00 0.00 H new ATOM 0 HB3 CYS A 43 3.299 -11.385 6.097 1.00 0.00 H new ATOM 635 N SER A 44 4.176 -12.008 3.708 1.00 0.00 N ATOM 636 CA SER A 44 3.998 -12.788 2.497 1.00 0.00 C ATOM 637 C SER A 44 4.458 -12.008 1.270 1.00 0.00 C ATOM 638 O SER A 44 4.066 -10.859 1.070 1.00 0.00 O ATOM 639 CB SER A 44 2.534 -13.200 2.339 1.00 0.00 C ATOM 640 OG SER A 44 1.959 -13.531 3.590 1.00 0.00 O ATOM 0 H SER A 44 3.331 -11.535 4.029 1.00 0.00 H new ATOM 0 HA SER A 44 4.612 -13.685 2.582 1.00 0.00 H new ATOM 0 HB2 SER A 44 1.972 -12.386 1.881 1.00 0.00 H new ATOM 0 HB3 SER A 44 2.464 -14.054 1.666 1.00 0.00 H new ATOM 0 HG SER A 44 1.022 -13.789 3.461 1.00 0.00 H new