USER MOD reduce.3.24.130724 H: found=0, std=0, add=496, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 485 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 45 HIS : no HD1:sc= 0 X(o=-0.18,f=-0.18) USER MOD Set 1.2: A 66 HIS : no HE2:sc= -0.183 K(o=-0.18,f=-0.94) USER MOD Set 2.1: A 20 HIS : no HE2:sc= 0.7 K(o=0.69,f=-2.2!) USER MOD Set 2.2: A 53 HIS : no HD1:sc= -0.0101 X(o=0.69,f=0.35) USER MOD Set 3.1: A 17 HIS : no HD1:sc=-0.00453 X(o=-0.59,f=-0.68) USER MOD Set 3.2: A 30 HIS : no HE2:sc= -0.583 K(o=-0.59,f=-1.1) USER MOD Single : A 5 THR OG1 : rot 45:sc= 1.46 USER MOD Single : A 6 TYR OH : rot 69:sc= 1.08 USER MOD Single : A 8 ASN : amide:sc= -1.39 K(o=-1.4,f=-4.5!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -0.437 X(o=-0.44,f=0.012) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 145:sc= 0.649 (180deg=-3.09!) USER MOD Single : A 23 LYS NZ :NH3+ 168:sc=-0.00679 (180deg=-0.0764) USER MOD Single : A 26 CYS SG : rot 180:sc= 0 USER MOD Single : A 29 CYS SG : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.0506 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 SER OG : rot 110:sc= 1.29 USER MOD Single : A 46 LYS NZ :NH3+ -160:sc= 1.16 (180deg=1) USER MOD Single : A 49 CYS SG : rot 180:sc= 0.0843 USER MOD Single : A 50 LYS NZ :NH3+ -163:sc=-0.00439 (180deg=-0.15) USER MOD Single : A 51 THR OG1 : rot 19:sc= 0.74 USER MOD Single : A 52 CYS SG : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ 157:sc= -0.0315 (180deg=-0.804) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 56 ASN : amide:sc= -0.0488 K(o=-0.049,f=-1.6) USER MOD Single : A 57 ASN : amide:sc= 0.921 K(o=0.92,f=0) USER MOD Single : A 60 THR OG1 : rot -89:sc= 1.22 USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 CYS SG : rot 180:sc= 0.113 USER MOD Single : A 65 CYS SG : rot 180:sc= -0.12 USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 13 N ASP A 2 9.570 1.944 -10.005 1.00 0.00 N ATOM 14 CA ASP A 2 8.695 0.898 -10.501 1.00 0.00 C ATOM 15 C ASP A 2 8.756 -0.330 -9.589 1.00 0.00 C ATOM 16 O ASP A 2 9.619 -1.187 -9.760 1.00 0.00 O ATOM 17 CB ASP A 2 9.111 0.540 -11.940 1.00 0.00 C ATOM 18 CG ASP A 2 9.203 1.746 -12.867 1.00 0.00 C ATOM 19 OD1 ASP A 2 9.949 2.682 -12.494 1.00 0.00 O ATOM 20 OD2 ASP A 2 8.529 1.713 -13.917 1.00 0.00 O ATOM 0 HA ASP A 2 7.664 1.252 -10.505 1.00 0.00 H new ATOM 0 HB2 ASP A 2 10.078 0.037 -11.915 1.00 0.00 H new ATOM 0 HB3 ASP A 2 8.393 -0.170 -12.351 1.00 0.00 H new ATOM 25 N VAL A 3 7.821 -0.396 -8.637 1.00 0.00 N ATOM 26 CA VAL A 3 7.714 -1.412 -7.598 1.00 0.00 C ATOM 27 C VAL A 3 8.731 -1.131 -6.488 1.00 0.00 C ATOM 28 O VAL A 3 9.892 -0.826 -6.756 1.00 0.00 O ATOM 29 CB VAL A 3 7.800 -2.858 -8.140 1.00 0.00 C ATOM 30 CG1 VAL A 3 7.374 -3.864 -7.059 1.00 0.00 C ATOM 31 CG2 VAL A 3 6.922 -3.079 -9.384 1.00 0.00 C ATOM 0 H VAL A 3 7.078 0.300 -8.571 1.00 0.00 H new ATOM 0 HA VAL A 3 6.714 -1.344 -7.171 1.00 0.00 H new ATOM 0 HB VAL A 3 8.841 -3.016 -8.423 1.00 0.00 H new ATOM 0 HG11 VAL A 3 7.441 -4.876 -7.458 1.00 0.00 H new ATOM 0 HG12 VAL A 3 8.032 -3.770 -6.195 1.00 0.00 H new ATOM 0 HG13 VAL A 3 6.347 -3.660 -6.757 1.00 0.00 H new ATOM 0 HG21 VAL A 3 7.022 -4.111 -9.721 1.00 0.00 H new ATOM 0 HG22 VAL A 3 5.880 -2.878 -9.134 1.00 0.00 H new ATOM 0 HG23 VAL A 3 7.241 -2.405 -10.179 1.00 0.00 H new ATOM 41 N VAL A 4 8.288 -1.210 -5.231 1.00 0.00 N ATOM 42 CA VAL A 4 9.156 -1.153 -4.061 1.00 0.00 C ATOM 43 C VAL A 4 8.715 -2.262 -3.117 1.00 0.00 C ATOM 44 O VAL A 4 7.600 -2.778 -3.236 1.00 0.00 O ATOM 45 CB VAL A 4 9.070 0.232 -3.394 1.00 0.00 C ATOM 46 CG1 VAL A 4 9.795 0.297 -2.035 1.00 0.00 C ATOM 47 CG2 VAL A 4 9.690 1.301 -4.295 1.00 0.00 C ATOM 0 H VAL A 4 7.301 -1.317 -4.998 1.00 0.00 H new ATOM 0 HA VAL A 4 10.200 -1.299 -4.339 1.00 0.00 H new ATOM 0 HB VAL A 4 8.007 0.413 -3.233 1.00 0.00 H new ATOM 0 HG11 VAL A 4 9.697 1.299 -1.618 1.00 0.00 H new ATOM 0 HG12 VAL A 4 9.351 -0.426 -1.351 1.00 0.00 H new ATOM 0 HG13 VAL A 4 10.851 0.064 -2.174 1.00 0.00 H new ATOM 0 HG21 VAL A 4 9.620 2.273 -3.807 1.00 0.00 H new ATOM 0 HG22 VAL A 4 10.738 1.061 -4.477 1.00 0.00 H new ATOM 0 HG23 VAL A 4 9.155 1.332 -5.244 1.00 0.00 H new ATOM 57 N THR A 5 9.575 -2.600 -2.156 1.00 0.00 N ATOM 58 CA THR A 5 9.133 -3.214 -0.931 1.00 0.00 C ATOM 59 C THR A 5 9.686 -2.506 0.304 1.00 0.00 C ATOM 60 O THR A 5 10.787 -1.963 0.285 1.00 0.00 O ATOM 61 CB THR A 5 9.484 -4.707 -0.935 1.00 0.00 C ATOM 62 OG1 THR A 5 9.191 -5.215 0.346 1.00 0.00 O ATOM 63 CG2 THR A 5 10.940 -4.994 -1.312 1.00 0.00 C ATOM 0 H THR A 5 10.583 -2.453 -2.215 1.00 0.00 H new ATOM 0 HA THR A 5 8.049 -3.113 -0.877 1.00 0.00 H new ATOM 0 HB THR A 5 8.889 -5.199 -1.705 1.00 0.00 H new ATOM 0 HG1 THR A 5 8.318 -4.879 0.639 1.00 0.00 H new ATOM 0 HG21 THR A 5 11.115 -6.070 -1.294 1.00 0.00 H new ATOM 0 HG22 THR A 5 11.139 -4.611 -2.313 1.00 0.00 H new ATOM 0 HG23 THR A 5 11.604 -4.506 -0.598 1.00 0.00 H new ATOM 71 N TYR A 6 8.883 -2.536 1.374 1.00 0.00 N ATOM 72 CA TYR A 6 9.257 -2.102 2.713 1.00 0.00 C ATOM 73 C TYR A 6 10.299 -3.017 3.381 1.00 0.00 C ATOM 74 O TYR A 6 10.960 -2.584 4.320 1.00 0.00 O ATOM 75 CB TYR A 6 8.002 -1.990 3.595 1.00 0.00 C ATOM 76 CG TYR A 6 6.879 -1.120 3.059 1.00 0.00 C ATOM 77 CD1 TYR A 6 7.147 0.177 2.588 1.00 0.00 C ATOM 78 CD2 TYR A 6 5.565 -1.618 2.990 1.00 0.00 C ATOM 79 CE1 TYR A 6 6.152 0.887 1.900 1.00 0.00 C ATOM 80 CE2 TYR A 6 4.583 -0.923 2.267 1.00 0.00 C ATOM 81 CZ TYR A 6 4.888 0.314 1.691 1.00 0.00 C ATOM 82 OH TYR A 6 4.013 0.865 0.804 1.00 0.00 O ATOM 0 H TYR A 6 7.923 -2.876 1.323 1.00 0.00 H new ATOM 0 HA TYR A 6 9.729 -1.125 2.608 1.00 0.00 H new ATOM 0 HB2 TYR A 6 7.609 -2.993 3.760 1.00 0.00 H new ATOM 0 HB3 TYR A 6 8.301 -1.601 4.568 1.00 0.00 H new ATOM 0 HD1 TYR A 6 8.115 0.625 2.755 1.00 0.00 H new ATOM 0 HD2 TYR A 6 5.311 -2.538 3.495 1.00 0.00 H new ATOM 0 HE1 TYR A 6 6.360 1.880 1.529 1.00 0.00 H new ATOM 0 HE2 TYR A 6 3.594 -1.343 2.156 1.00 0.00 H new ATOM 0 HH TYR A 6 4.348 0.738 -0.108 1.00 0.00 H new ATOM 92 N GLU A 7 10.433 -4.275 2.931 1.00 0.00 N ATOM 93 CA GLU A 7 11.273 -5.303 3.543 1.00 0.00 C ATOM 94 C GLU A 7 11.164 -5.394 5.071 1.00 0.00 C ATOM 95 O GLU A 7 12.040 -4.967 5.820 1.00 0.00 O ATOM 96 CB GLU A 7 12.722 -5.174 3.123 1.00 0.00 C ATOM 97 CG GLU A 7 12.926 -5.233 1.608 1.00 0.00 C ATOM 98 CD GLU A 7 14.370 -5.564 1.251 1.00 0.00 C ATOM 99 OE1 GLU A 7 14.851 -6.602 1.757 1.00 0.00 O ATOM 100 OE2 GLU A 7 14.961 -4.785 0.475 1.00 0.00 O ATOM 0 H GLU A 7 9.941 -4.610 2.103 1.00 0.00 H new ATOM 0 HA GLU A 7 10.873 -6.241 3.158 1.00 0.00 H new ATOM 0 HB2 GLU A 7 13.118 -4.231 3.498 1.00 0.00 H new ATOM 0 HB3 GLU A 7 13.300 -5.971 3.591 1.00 0.00 H new ATOM 0 HG2 GLU A 7 12.263 -5.985 1.180 1.00 0.00 H new ATOM 0 HG3 GLU A 7 12.651 -4.276 1.165 1.00 0.00 H new ATOM 107 N ASN A 8 10.101 -6.054 5.514 1.00 0.00 N ATOM 108 CA ASN A 8 9.747 -6.224 6.924 1.00 0.00 C ATOM 109 C ASN A 8 10.024 -7.664 7.340 1.00 0.00 C ATOM 110 O ASN A 8 10.296 -8.510 6.485 1.00 0.00 O ATOM 111 CB ASN A 8 8.273 -5.864 7.160 1.00 0.00 C ATOM 112 CG ASN A 8 7.788 -4.819 6.170 1.00 0.00 C ATOM 113 OD1 ASN A 8 8.289 -3.707 6.129 1.00 0.00 O ATOM 114 ND2 ASN A 8 6.866 -5.208 5.296 1.00 0.00 N ATOM 0 H ASN A 8 9.437 -6.502 4.883 1.00 0.00 H new ATOM 0 HA ASN A 8 10.354 -5.552 7.531 1.00 0.00 H new ATOM 0 HB2 ASN A 8 7.660 -6.761 7.073 1.00 0.00 H new ATOM 0 HB3 ASN A 8 8.147 -5.490 8.176 1.00 0.00 H new ATOM 0 HD21 ASN A 8 6.557 -4.570 4.563 1.00 0.00 H new ATOM 0 HD22 ASN A 8 6.467 -6.145 5.358 1.00 0.00 H new ATOM 121 N LYS A 9 9.914 -7.969 8.637 1.00 0.00 N ATOM 122 CA LYS A 9 10.256 -9.284 9.165 1.00 0.00 C ATOM 123 C LYS A 9 9.274 -10.366 8.704 1.00 0.00 C ATOM 124 O LYS A 9 9.593 -11.550 8.766 1.00 0.00 O ATOM 125 CB LYS A 9 10.350 -9.236 10.704 1.00 0.00 C ATOM 126 CG LYS A 9 11.687 -9.783 11.229 1.00 0.00 C ATOM 127 CD LYS A 9 12.877 -8.847 10.950 1.00 0.00 C ATOM 128 CE LYS A 9 12.880 -7.620 11.876 1.00 0.00 C ATOM 129 NZ LYS A 9 13.966 -6.674 11.541 1.00 0.00 N ATOM 0 H LYS A 9 9.586 -7.311 9.344 1.00 0.00 H new ATOM 0 HA LYS A 9 11.232 -9.556 8.764 1.00 0.00 H new ATOM 0 HB2 LYS A 9 10.225 -8.207 11.041 1.00 0.00 H new ATOM 0 HB3 LYS A 9 9.531 -9.814 11.133 1.00 0.00 H new ATOM 0 HG2 LYS A 9 11.608 -9.949 12.303 1.00 0.00 H new ATOM 0 HG3 LYS A 9 11.881 -10.753 10.770 1.00 0.00 H new ATOM 0 HD2 LYS A 9 13.809 -9.399 11.077 1.00 0.00 H new ATOM 0 HD3 LYS A 9 12.842 -8.517 9.912 1.00 0.00 H new ATOM 0 HE2 LYS A 9 11.920 -7.109 11.804 1.00 0.00 H new ATOM 0 HE3 LYS A 9 12.990 -7.947 12.910 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 13.931 -5.862 12.190 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 14.885 -7.153 11.635 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 13.847 -6.341 10.563 1.00 0.00 H new ATOM 143 N LYS A 10 8.067 -9.976 8.281 1.00 0.00 N ATOM 144 CA LYS A 10 7.039 -10.922 7.872 1.00 0.00 C ATOM 145 C LYS A 10 7.428 -11.623 6.571 1.00 0.00 C ATOM 146 O LYS A 10 7.524 -12.845 6.528 1.00 0.00 O ATOM 147 CB LYS A 10 5.688 -10.210 7.701 1.00 0.00 C ATOM 148 CG LYS A 10 5.193 -9.439 8.930 1.00 0.00 C ATOM 149 CD LYS A 10 4.454 -10.276 9.984 1.00 0.00 C ATOM 150 CE LYS A 10 5.354 -11.289 10.703 1.00 0.00 C ATOM 151 NZ LYS A 10 4.809 -11.702 12.013 1.00 0.00 N ATOM 0 H LYS A 10 7.782 -8.999 8.215 1.00 0.00 H new ATOM 0 HA LYS A 10 6.945 -11.674 8.655 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.765 -9.516 6.864 1.00 0.00 H new ATOM 0 HB3 LYS A 10 4.937 -10.952 7.431 1.00 0.00 H new ATOM 0 HG2 LYS A 10 6.049 -8.961 9.406 1.00 0.00 H new ATOM 0 HG3 LYS A 10 4.529 -8.642 8.594 1.00 0.00 H new ATOM 0 HD2 LYS A 10 4.011 -9.607 10.722 1.00 0.00 H new ATOM 0 HD3 LYS A 10 3.633 -10.808 9.503 1.00 0.00 H new ATOM 0 HE2 LYS A 10 5.481 -12.169 10.072 1.00 0.00 H new ATOM 0 HE3 LYS A 10 6.343 -10.854 10.846 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 5.454 -12.386 12.457 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 4.712 -10.868 12.627 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 3.877 -12.143 11.878 1.00 0.00 H new ATOM 165 N GLY A 11 7.582 -10.846 5.500 1.00 0.00 N ATOM 166 CA GLY A 11 7.692 -11.367 4.149 1.00 0.00 C ATOM 167 C GLY A 11 7.548 -10.210 3.171 1.00 0.00 C ATOM 168 O GLY A 11 6.549 -10.130 2.459 1.00 0.00 O ATOM 0 H GLY A 11 7.634 -9.829 5.552 1.00 0.00 H new ATOM 0 HA2 GLY A 11 8.653 -11.862 4.011 1.00 0.00 H new ATOM 0 HA3 GLY A 11 6.920 -12.115 3.967 1.00 0.00 H new ATOM 172 N ASN A 12 8.546 -9.317 3.221 1.00 0.00 N ATOM 173 CA ASN A 12 8.809 -8.162 2.356 1.00 0.00 C ATOM 174 C ASN A 12 7.595 -7.721 1.533 1.00 0.00 C ATOM 175 O ASN A 12 7.332 -8.217 0.436 1.00 0.00 O ATOM 176 CB ASN A 12 10.014 -8.431 1.447 1.00 0.00 C ATOM 177 CG ASN A 12 11.192 -9.149 2.111 1.00 0.00 C ATOM 178 OD1 ASN A 12 11.830 -9.988 1.487 1.00 0.00 O ATOM 179 ND2 ASN A 12 11.481 -8.885 3.388 1.00 0.00 N ATOM 0 H ASN A 12 9.262 -9.395 3.943 1.00 0.00 H new ATOM 0 HA ASN A 12 9.038 -7.330 3.022 1.00 0.00 H new ATOM 0 HB2 ASN A 12 9.680 -9.026 0.597 1.00 0.00 H new ATOM 0 HB3 ASN A 12 10.368 -7.479 1.050 1.00 0.00 H new ATOM 0 HD21 ASN A 12 12.239 -9.384 3.853 1.00 0.00 H new ATOM 0 HD22 ASN A 12 10.943 -8.184 3.898 1.00 0.00 H new ATOM 186 N VAL A 13 6.860 -6.759 2.086 1.00 0.00 N ATOM 187 CA VAL A 13 5.637 -6.252 1.489 1.00 0.00 C ATOM 188 C VAL A 13 5.986 -5.609 0.160 1.00 0.00 C ATOM 189 O VAL A 13 6.590 -4.537 0.147 1.00 0.00 O ATOM 190 CB VAL A 13 4.983 -5.231 2.422 1.00 0.00 C ATOM 191 CG1 VAL A 13 3.933 -4.376 1.705 1.00 0.00 C ATOM 192 CG2 VAL A 13 4.319 -5.945 3.601 1.00 0.00 C ATOM 0 H VAL A 13 7.103 -6.309 2.969 1.00 0.00 H new ATOM 0 HA VAL A 13 4.930 -7.066 1.330 1.00 0.00 H new ATOM 0 HB VAL A 13 5.776 -4.571 2.774 1.00 0.00 H new ATOM 0 HG11 VAL A 13 3.498 -3.667 2.410 1.00 0.00 H new ATOM 0 HG12 VAL A 13 4.404 -3.831 0.887 1.00 0.00 H new ATOM 0 HG13 VAL A 13 3.149 -5.020 1.308 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.857 -5.209 4.259 1.00 0.00 H new ATOM 0 HG22 VAL A 13 3.556 -6.629 3.229 1.00 0.00 H new ATOM 0 HG23 VAL A 13 5.070 -6.506 4.156 1.00 0.00 H new ATOM 202 N THR A 14 5.615 -6.266 -0.931 1.00 0.00 N ATOM 203 CA THR A 14 5.813 -5.766 -2.275 1.00 0.00 C ATOM 204 C THR A 14 4.623 -4.870 -2.609 1.00 0.00 C ATOM 205 O THR A 14 3.479 -5.288 -2.428 1.00 0.00 O ATOM 206 CB THR A 14 5.960 -6.976 -3.206 1.00 0.00 C ATOM 207 OG1 THR A 14 7.022 -7.786 -2.727 1.00 0.00 O ATOM 208 CG2 THR A 14 6.279 -6.556 -4.643 1.00 0.00 C ATOM 0 H THR A 14 5.160 -7.178 -0.900 1.00 0.00 H new ATOM 0 HA THR A 14 6.715 -5.164 -2.388 1.00 0.00 H new ATOM 0 HB THR A 14 5.014 -7.517 -3.212 1.00 0.00 H new ATOM 0 HG1 THR A 14 7.128 -8.566 -3.311 1.00 0.00 H new ATOM 0 HG21 THR A 14 6.375 -7.443 -5.269 1.00 0.00 H new ATOM 0 HG22 THR A 14 5.475 -5.927 -5.025 1.00 0.00 H new ATOM 0 HG23 THR A 14 7.215 -5.998 -4.660 1.00 0.00 H new ATOM 216 N PHE A 15 4.882 -3.630 -3.033 1.00 0.00 N ATOM 217 CA PHE A 15 3.846 -2.695 -3.440 1.00 0.00 C ATOM 218 C PHE A 15 4.232 -2.086 -4.788 1.00 0.00 C ATOM 219 O PHE A 15 5.237 -1.380 -4.928 1.00 0.00 O ATOM 220 CB PHE A 15 3.565 -1.659 -2.340 1.00 0.00 C ATOM 221 CG PHE A 15 4.661 -0.657 -2.067 1.00 0.00 C ATOM 222 CD1 PHE A 15 5.742 -1.031 -1.254 1.00 0.00 C ATOM 223 CD2 PHE A 15 4.544 0.672 -2.522 1.00 0.00 C ATOM 224 CE1 PHE A 15 6.689 -0.073 -0.874 1.00 0.00 C ATOM 225 CE2 PHE A 15 5.485 1.637 -2.123 1.00 0.00 C ATOM 226 CZ PHE A 15 6.547 1.261 -1.287 1.00 0.00 C ATOM 0 H PHE A 15 5.826 -3.250 -3.102 1.00 0.00 H new ATOM 0 HA PHE A 15 2.898 -3.215 -3.578 1.00 0.00 H new ATOM 0 HB2 PHE A 15 2.661 -1.112 -2.608 1.00 0.00 H new ATOM 0 HB3 PHE A 15 3.352 -2.193 -1.414 1.00 0.00 H new ATOM 0 HD1 PHE A 15 5.843 -2.054 -0.923 1.00 0.00 H new ATOM 0 HD2 PHE A 15 3.731 0.949 -3.177 1.00 0.00 H new ATOM 0 HE1 PHE A 15 7.531 -0.361 -0.262 1.00 0.00 H new ATOM 0 HE2 PHE A 15 5.391 2.660 -2.457 1.00 0.00 H new ATOM 0 HZ PHE A 15 7.260 2.003 -0.959 1.00 0.00 H new ATOM 236 N ASP A 16 3.439 -2.410 -5.807 1.00 0.00 N ATOM 237 CA ASP A 16 3.660 -1.997 -7.174 1.00 0.00 C ATOM 238 C ASP A 16 3.337 -0.516 -7.327 1.00 0.00 C ATOM 239 O ASP A 16 2.249 -0.143 -7.763 1.00 0.00 O ATOM 240 CB ASP A 16 2.868 -2.908 -8.113 1.00 0.00 C ATOM 241 CG ASP A 16 3.284 -4.357 -7.912 1.00 0.00 C ATOM 242 OD1 ASP A 16 2.938 -4.880 -6.829 1.00 0.00 O ATOM 243 OD2 ASP A 16 3.982 -4.880 -8.806 1.00 0.00 O ATOM 0 H ASP A 16 2.604 -2.984 -5.692 1.00 0.00 H new ATOM 0 HA ASP A 16 4.709 -2.105 -7.449 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.800 -2.799 -7.923 1.00 0.00 H new ATOM 0 HB3 ASP A 16 3.039 -2.613 -9.148 1.00 0.00 H new ATOM 248 N HIS A 17 4.304 0.312 -6.929 1.00 0.00 N ATOM 249 CA HIS A 17 4.309 1.766 -7.000 1.00 0.00 C ATOM 250 C HIS A 17 3.700 2.261 -8.321 1.00 0.00 C ATOM 251 O HIS A 17 2.654 2.905 -8.337 1.00 0.00 O ATOM 252 CB HIS A 17 5.769 2.236 -6.838 1.00 0.00 C ATOM 253 CG HIS A 17 5.977 3.486 -6.029 1.00 0.00 C ATOM 254 ND1 HIS A 17 7.031 3.685 -5.170 1.00 0.00 N ATOM 255 CD2 HIS A 17 5.154 4.580 -5.940 1.00 0.00 C ATOM 256 CE1 HIS A 17 6.845 4.874 -4.580 1.00 0.00 C ATOM 257 NE2 HIS A 17 5.704 5.450 -4.992 1.00 0.00 N ATOM 0 H HIS A 17 5.166 -0.047 -6.519 1.00 0.00 H new ATOM 0 HA HIS A 17 3.693 2.185 -6.205 1.00 0.00 H new ATOM 0 HB2 HIS A 17 6.339 1.430 -6.376 1.00 0.00 H new ATOM 0 HB3 HIS A 17 6.190 2.396 -7.831 1.00 0.00 H new ATOM 0 HD2 HIS A 17 4.245 4.741 -6.501 1.00 0.00 H new ATOM 0 HE1 HIS A 17 7.525 5.313 -3.865 1.00 0.00 H new ATOM 0 HE2 HIS A 17 5.317 6.340 -4.678 1.00 0.00 H new ATOM 265 N LYS A 18 4.372 1.947 -9.433 1.00 0.00 N ATOM 266 CA LYS A 18 3.992 2.387 -10.762 1.00 0.00 C ATOM 267 C LYS A 18 2.590 1.894 -11.106 1.00 0.00 C ATOM 268 O LYS A 18 1.747 2.679 -11.518 1.00 0.00 O ATOM 269 CB LYS A 18 5.034 1.920 -11.790 1.00 0.00 C ATOM 270 CG LYS A 18 4.477 2.109 -13.203 1.00 0.00 C ATOM 271 CD LYS A 18 5.541 1.948 -14.287 1.00 0.00 C ATOM 272 CE LYS A 18 4.951 2.230 -15.678 1.00 0.00 C ATOM 273 NZ LYS A 18 3.907 1.261 -16.072 1.00 0.00 N ATOM 0 H LYS A 18 5.211 1.368 -9.425 1.00 0.00 H new ATOM 0 HA LYS A 18 3.967 3.476 -10.787 1.00 0.00 H new ATOM 0 HB2 LYS A 18 5.957 2.488 -11.672 1.00 0.00 H new ATOM 0 HB3 LYS A 18 5.282 0.872 -11.622 1.00 0.00 H new ATOM 0 HG2 LYS A 18 3.679 1.386 -13.374 1.00 0.00 H new ATOM 0 HG3 LYS A 18 4.031 3.100 -13.283 1.00 0.00 H new ATOM 0 HD2 LYS A 18 6.369 2.629 -14.094 1.00 0.00 H new ATOM 0 HD3 LYS A 18 5.947 0.937 -14.257 1.00 0.00 H new ATOM 0 HE2 LYS A 18 4.529 3.235 -15.690 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.752 2.212 -16.417 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 3.176 1.746 -16.630 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 4.334 0.504 -16.644 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 3.476 0.850 -15.220 1.00 0.00 H new ATOM 287 N ALA A 19 2.352 0.592 -10.973 1.00 0.00 N ATOM 288 CA ALA A 19 1.053 -0.007 -11.247 1.00 0.00 C ATOM 289 C ALA A 19 -0.068 0.762 -10.551 1.00 0.00 C ATOM 290 O ALA A 19 -0.996 1.244 -11.199 1.00 0.00 O ATOM 291 CB ALA A 19 1.047 -1.434 -10.727 1.00 0.00 C ATOM 0 H ALA A 19 3.059 -0.078 -10.671 1.00 0.00 H new ATOM 0 HA ALA A 19 0.885 0.020 -12.324 1.00 0.00 H new ATOM 0 HB1 ALA A 19 0.078 -1.890 -10.928 1.00 0.00 H new ATOM 0 HB2 ALA A 19 1.828 -2.007 -11.227 1.00 0.00 H new ATOM 0 HB3 ALA A 19 1.231 -1.431 -9.653 1.00 0.00 H new ATOM 297 N HIS A 20 0.038 0.887 -9.223 1.00 0.00 N ATOM 298 CA HIS A 20 -0.906 1.653 -8.431 1.00 0.00 C ATOM 299 C HIS A 20 -1.026 3.030 -9.060 1.00 0.00 C ATOM 300 O HIS A 20 -2.124 3.511 -9.308 1.00 0.00 O ATOM 301 CB HIS A 20 -0.425 1.772 -6.978 1.00 0.00 C ATOM 302 CG HIS A 20 -0.739 0.569 -6.133 1.00 0.00 C ATOM 303 ND1 HIS A 20 -0.018 -0.599 -6.095 1.00 0.00 N ATOM 304 CD2 HIS A 20 -1.789 0.443 -5.260 1.00 0.00 C ATOM 305 CE1 HIS A 20 -0.630 -1.409 -5.211 1.00 0.00 C ATOM 306 NE2 HIS A 20 -1.716 -0.821 -4.671 1.00 0.00 N ATOM 0 H HIS A 20 0.784 0.457 -8.676 1.00 0.00 H new ATOM 0 HA HIS A 20 -1.875 1.153 -8.416 1.00 0.00 H new ATOM 0 HB2 HIS A 20 0.653 1.935 -6.974 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -0.882 2.652 -6.525 1.00 0.00 H new ATOM 0 HD1 HIS A 20 0.821 -0.812 -6.634 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -2.542 1.192 -5.062 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -0.293 -2.405 -4.965 1.00 0.00 H new ATOM 314 N ALA A 21 0.119 3.645 -9.345 1.00 0.00 N ATOM 315 CA ALA A 21 0.147 5.009 -9.852 1.00 0.00 C ATOM 316 C ALA A 21 -0.651 5.149 -11.149 1.00 0.00 C ATOM 317 O ALA A 21 -1.534 5.983 -11.242 1.00 0.00 O ATOM 318 CB ALA A 21 1.583 5.500 -10.027 1.00 0.00 C ATOM 0 H ALA A 21 1.038 3.218 -9.233 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.336 5.643 -9.109 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.574 6.522 -10.407 1.00 0.00 H new ATOM 0 HB2 ALA A 21 2.096 5.475 -9.066 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.105 4.855 -10.734 1.00 0.00 H new ATOM 324 N GLU A 22 -0.367 4.346 -12.164 1.00 0.00 N ATOM 325 CA GLU A 22 -0.961 4.502 -13.485 1.00 0.00 C ATOM 326 C GLU A 22 -2.429 4.072 -13.475 1.00 0.00 C ATOM 327 O GLU A 22 -3.255 4.683 -14.149 1.00 0.00 O ATOM 328 CB GLU A 22 -0.104 3.811 -14.556 1.00 0.00 C ATOM 329 CG GLU A 22 -0.043 2.281 -14.452 1.00 0.00 C ATOM 330 CD GLU A 22 1.156 1.715 -15.198 1.00 0.00 C ATOM 331 OE1 GLU A 22 1.543 2.264 -16.255 1.00 0.00 O ATOM 332 OE2 GLU A 22 1.782 0.761 -14.688 1.00 0.00 O ATOM 0 H GLU A 22 0.285 3.564 -12.095 1.00 0.00 H new ATOM 0 HA GLU A 22 -0.969 5.557 -13.757 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.493 4.078 -15.539 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.911 4.205 -14.497 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.010 1.989 -13.403 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -0.960 1.852 -14.857 1.00 0.00 H new ATOM 339 N LYS A 23 -2.763 3.034 -12.704 1.00 0.00 N ATOM 340 CA LYS A 23 -4.131 2.565 -12.574 1.00 0.00 C ATOM 341 C LYS A 23 -4.986 3.581 -11.805 1.00 0.00 C ATOM 342 O LYS A 23 -6.058 3.956 -12.274 1.00 0.00 O ATOM 343 CB LYS A 23 -4.132 1.172 -11.927 1.00 0.00 C ATOM 344 CG LYS A 23 -3.335 0.147 -12.758 1.00 0.00 C ATOM 345 CD LYS A 23 -4.060 -0.297 -14.034 1.00 0.00 C ATOM 346 CE LYS A 23 -4.738 -1.660 -13.853 1.00 0.00 C ATOM 347 NZ LYS A 23 -5.665 -1.663 -12.708 1.00 0.00 N ATOM 0 H LYS A 23 -2.088 2.500 -12.156 1.00 0.00 H new ATOM 0 HA LYS A 23 -4.586 2.472 -13.560 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -3.705 1.237 -10.926 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -5.159 0.826 -11.814 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -2.372 0.580 -13.028 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -3.130 -0.729 -12.142 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -4.807 0.448 -14.307 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -3.348 -0.351 -14.858 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -5.282 -1.919 -14.761 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -3.978 -2.427 -13.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -6.250 -2.522 -12.737 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -5.122 -1.644 -11.821 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -6.278 -0.825 -12.756 1.00 0.00 H new ATOM 361 N LEU A 24 -4.538 4.008 -10.622 1.00 0.00 N ATOM 362 CA LEU A 24 -5.235 4.975 -9.791 1.00 0.00 C ATOM 363 C LEU A 24 -5.064 6.396 -10.335 1.00 0.00 C ATOM 364 O LEU A 24 -6.046 7.049 -10.677 1.00 0.00 O ATOM 365 CB LEU A 24 -4.675 4.906 -8.367 1.00 0.00 C ATOM 366 CG LEU A 24 -5.025 3.633 -7.579 1.00 0.00 C ATOM 367 CD1 LEU A 24 -5.182 2.294 -8.302 1.00 0.00 C ATOM 368 CD2 LEU A 24 -4.015 3.420 -6.449 1.00 0.00 C ATOM 0 H LEU A 24 -3.663 3.681 -10.213 1.00 0.00 H new ATOM 0 HA LEU A 24 -6.298 4.733 -9.794 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.590 4.994 -8.417 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.039 5.769 -7.810 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.039 3.874 -7.260 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -5.429 1.517 -7.579 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -5.981 2.370 -9.039 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.248 2.040 -8.804 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -4.272 2.516 -5.897 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.015 3.316 -6.870 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -4.038 4.276 -5.774 1.00 0.00 H new ATOM 380 N GLY A 25 -3.822 6.887 -10.366 1.00 0.00 N ATOM 381 CA GLY A 25 -3.478 8.249 -10.734 1.00 0.00 C ATOM 382 C GLY A 25 -2.171 8.645 -10.052 1.00 0.00 C ATOM 383 O GLY A 25 -1.115 8.616 -10.682 1.00 0.00 O ATOM 0 H GLY A 25 -3.007 6.323 -10.126 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.375 8.330 -11.816 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -4.276 8.930 -10.438 1.00 0.00 H new ATOM 387 N CYS A 26 -2.247 9.007 -8.768 1.00 0.00 N ATOM 388 CA CYS A 26 -1.122 9.404 -7.903 1.00 0.00 C ATOM 389 C CYS A 26 -1.696 9.938 -6.590 1.00 0.00 C ATOM 390 O CYS A 26 -1.318 9.516 -5.493 1.00 0.00 O ATOM 391 CB CYS A 26 -0.243 10.483 -8.524 1.00 0.00 C ATOM 392 SG CYS A 26 1.433 10.426 -7.836 1.00 0.00 S ATOM 0 H CYS A 26 -3.139 9.034 -8.274 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.495 8.525 -7.751 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.202 10.347 -9.605 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.682 11.464 -8.343 1.00 0.00 H new ATOM 0 HG CYS A 26 2.159 11.354 -8.385 1.00 0.00 H new ATOM 397 N ASP A 27 -2.668 10.833 -6.781 1.00 0.00 N ATOM 398 CA ASP A 27 -3.643 11.385 -5.859 1.00 0.00 C ATOM 399 C ASP A 27 -3.941 10.419 -4.725 1.00 0.00 C ATOM 400 O ASP A 27 -3.891 10.786 -3.554 1.00 0.00 O ATOM 401 CB ASP A 27 -4.923 11.686 -6.667 1.00 0.00 C ATOM 402 CG ASP A 27 -5.514 10.481 -7.415 1.00 0.00 C ATOM 403 OD1 ASP A 27 -4.727 9.564 -7.762 1.00 0.00 O ATOM 404 OD2 ASP A 27 -6.745 10.494 -7.614 1.00 0.00 O ATOM 0 H ASP A 27 -2.799 11.234 -7.710 1.00 0.00 H new ATOM 0 HA ASP A 27 -3.252 12.294 -5.402 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -5.679 12.080 -5.988 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -4.703 12.471 -7.390 1.00 0.00 H new ATOM 409 N ALA A 28 -4.225 9.175 -5.111 1.00 0.00 N ATOM 410 CA ALA A 28 -4.436 8.034 -4.250 1.00 0.00 C ATOM 411 C ALA A 28 -3.600 8.073 -2.972 1.00 0.00 C ATOM 412 O ALA A 28 -4.124 7.846 -1.883 1.00 0.00 O ATOM 413 CB ALA A 28 -4.087 6.783 -5.044 1.00 0.00 C ATOM 0 H ALA A 28 -4.317 8.933 -6.097 1.00 0.00 H new ATOM 0 HA ALA A 28 -5.479 8.041 -3.933 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -4.236 5.902 -4.420 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -4.729 6.718 -5.922 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -3.045 6.831 -5.360 1.00 0.00 H new ATOM 419 N CYS A 29 -2.294 8.299 -3.130 1.00 0.00 N ATOM 420 CA CYS A 29 -1.326 8.241 -2.042 1.00 0.00 C ATOM 421 C CYS A 29 -0.589 9.573 -1.871 1.00 0.00 C ATOM 422 O CYS A 29 -0.171 9.900 -0.762 1.00 0.00 O ATOM 423 CB CYS A 29 -0.356 7.119 -2.296 1.00 0.00 C ATOM 424 SG CYS A 29 -1.214 5.538 -2.607 1.00 0.00 S ATOM 0 H CYS A 29 -1.877 8.530 -4.032 1.00 0.00 H new ATOM 0 HA CYS A 29 -1.861 8.051 -1.111 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.270 7.367 -3.153 1.00 0.00 H new ATOM 0 HB3 CYS A 29 0.307 7.010 -1.437 1.00 0.00 H new ATOM 0 HG CYS A 29 -0.337 4.603 -2.822 1.00 0.00 H new ATOM 429 N HIS A 30 -0.395 10.333 -2.956 1.00 0.00 N ATOM 430 CA HIS A 30 0.349 11.579 -2.958 1.00 0.00 C ATOM 431 C HIS A 30 -0.501 12.664 -3.609 1.00 0.00 C ATOM 432 O HIS A 30 -0.613 12.711 -4.830 1.00 0.00 O ATOM 433 CB HIS A 30 1.644 11.405 -3.751 1.00 0.00 C ATOM 434 CG HIS A 30 2.529 10.295 -3.260 1.00 0.00 C ATOM 435 ND1 HIS A 30 3.446 10.374 -2.242 1.00 0.00 N ATOM 436 CD2 HIS A 30 2.810 9.170 -3.968 1.00 0.00 C ATOM 437 CE1 HIS A 30 4.274 9.308 -2.361 1.00 0.00 C ATOM 438 NE2 HIS A 30 3.930 8.559 -3.418 1.00 0.00 N ATOM 0 H HIS A 30 -0.764 10.084 -3.874 1.00 0.00 H new ATOM 0 HA HIS A 30 0.591 11.862 -1.933 1.00 0.00 H new ATOM 0 HB2 HIS A 30 1.394 11.218 -4.795 1.00 0.00 H new ATOM 0 HB3 HIS A 30 2.203 12.340 -3.719 1.00 0.00 H new ATOM 0 HD1 HIS A 30 3.495 11.101 -1.528 1.00 0.00 H new ATOM 0 HD2 HIS A 30 2.253 8.809 -4.820 1.00 0.00 H new ATOM 0 HE1 HIS A 30 5.097 9.092 -1.696 1.00 0.00 H new ATOM 446 N GLU A 31 -1.063 13.556 -2.794 1.00 0.00 N ATOM 447 CA GLU A 31 -1.863 14.669 -3.294 1.00 0.00 C ATOM 448 C GLU A 31 -0.945 15.673 -3.980 1.00 0.00 C ATOM 449 O GLU A 31 -1.102 16.014 -5.150 1.00 0.00 O ATOM 450 CB GLU A 31 -2.617 15.357 -2.145 1.00 0.00 C ATOM 451 CG GLU A 31 -3.231 14.336 -1.193 1.00 0.00 C ATOM 452 CD GLU A 31 -4.302 14.983 -0.326 1.00 0.00 C ATOM 453 OE1 GLU A 31 -5.381 15.279 -0.882 1.00 0.00 O ATOM 454 OE2 GLU A 31 -4.004 15.206 0.867 1.00 0.00 O ATOM 0 H GLU A 31 -0.977 13.527 -1.778 1.00 0.00 H new ATOM 0 HA GLU A 31 -2.596 14.287 -4.005 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -1.934 16.004 -1.595 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -3.402 15.995 -2.553 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -3.665 13.515 -1.763 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -2.453 13.908 -0.560 1.00 0.00 H new ATOM 461 N GLY A 32 0.008 16.150 -3.184 1.00 0.00 N ATOM 462 CA GLY A 32 1.034 17.091 -3.580 1.00 0.00 C ATOM 463 C GLY A 32 2.392 16.399 -3.606 1.00 0.00 C ATOM 464 O GLY A 32 2.498 15.215 -3.921 1.00 0.00 O ATOM 0 H GLY A 32 0.083 15.875 -2.205 1.00 0.00 H new ATOM 0 HA2 GLY A 32 0.805 17.499 -4.565 1.00 0.00 H new ATOM 0 HA3 GLY A 32 1.057 17.930 -2.885 1.00 0.00 H new ATOM 468 N THR A 33 3.432 17.160 -3.266 1.00 0.00 N ATOM 469 CA THR A 33 4.829 16.775 -3.366 1.00 0.00 C ATOM 470 C THR A 33 5.103 15.422 -2.688 1.00 0.00 C ATOM 471 O THR A 33 5.024 15.334 -1.463 1.00 0.00 O ATOM 472 CB THR A 33 5.660 17.901 -2.737 1.00 0.00 C ATOM 473 OG1 THR A 33 5.132 19.146 -3.159 1.00 0.00 O ATOM 474 CG2 THR A 33 7.136 17.811 -3.134 1.00 0.00 C ATOM 0 H THR A 33 3.312 18.103 -2.897 1.00 0.00 H new ATOM 0 HA THR A 33 5.104 16.639 -4.412 1.00 0.00 H new ATOM 0 HB THR A 33 5.604 17.804 -1.653 1.00 0.00 H new ATOM 0 HG1 THR A 33 5.654 19.874 -2.762 1.00 0.00 H new ATOM 0 HG21 THR A 33 7.689 18.626 -2.667 1.00 0.00 H new ATOM 0 HG22 THR A 33 7.545 16.858 -2.800 1.00 0.00 H new ATOM 0 HG23 THR A 33 7.226 17.885 -4.218 1.00 0.00 H new ATOM 482 N PRO A 34 5.437 14.366 -3.444 1.00 0.00 N ATOM 483 CA PRO A 34 5.713 13.060 -2.878 1.00 0.00 C ATOM 484 C PRO A 34 7.114 13.050 -2.270 1.00 0.00 C ATOM 485 O PRO A 34 8.107 13.060 -2.993 1.00 0.00 O ATOM 486 CB PRO A 34 5.589 12.087 -4.039 1.00 0.00 C ATOM 487 CG PRO A 34 6.031 12.916 -5.233 1.00 0.00 C ATOM 488 CD PRO A 34 5.543 14.325 -4.894 1.00 0.00 C ATOM 0 HA PRO A 34 5.027 12.790 -2.075 1.00 0.00 H new ATOM 0 HB2 PRO A 34 6.222 11.211 -3.900 1.00 0.00 H new ATOM 0 HB3 PRO A 34 4.567 11.726 -4.155 1.00 0.00 H new ATOM 0 HG2 PRO A 34 7.113 12.887 -5.363 1.00 0.00 H new ATOM 0 HG3 PRO A 34 5.589 12.551 -6.160 1.00 0.00 H new ATOM 0 HD2 PRO A 34 6.241 15.079 -5.257 1.00 0.00 H new ATOM 0 HD3 PRO A 34 4.581 14.530 -5.363 1.00 0.00 H new ATOM 496 N ALA A 35 7.200 13.028 -0.939 1.00 0.00 N ATOM 497 CA ALA A 35 8.463 13.034 -0.213 1.00 0.00 C ATOM 498 C ALA A 35 8.441 11.925 0.841 1.00 0.00 C ATOM 499 O ALA A 35 8.745 12.156 2.008 1.00 0.00 O ATOM 500 CB ALA A 35 8.669 14.432 0.367 1.00 0.00 C ATOM 0 H ALA A 35 6.382 13.005 -0.331 1.00 0.00 H new ATOM 0 HA ALA A 35 9.313 12.822 -0.862 1.00 0.00 H new ATOM 0 HB1 ALA A 35 9.610 14.463 0.917 1.00 0.00 H new ATOM 0 HB2 ALA A 35 8.698 15.161 -0.443 1.00 0.00 H new ATOM 0 HB3 ALA A 35 7.847 14.671 1.042 1.00 0.00 H new ATOM 506 N LYS A 36 8.072 10.730 0.368 1.00 0.00 N ATOM 507 CA LYS A 36 7.761 9.501 1.079 1.00 0.00 C ATOM 508 C LYS A 36 6.668 9.632 2.145 1.00 0.00 C ATOM 509 O LYS A 36 6.453 10.694 2.721 1.00 0.00 O ATOM 510 CB LYS A 36 9.020 8.767 1.537 1.00 0.00 C ATOM 511 CG LYS A 36 9.856 9.477 2.601 1.00 0.00 C ATOM 512 CD LYS A 36 10.640 8.402 3.361 1.00 0.00 C ATOM 513 CE LYS A 36 9.707 7.769 4.406 1.00 0.00 C ATOM 514 NZ LYS A 36 10.050 6.363 4.706 1.00 0.00 N ATOM 0 H LYS A 36 7.975 10.594 -0.638 1.00 0.00 H new ATOM 0 HA LYS A 36 7.290 8.848 0.345 1.00 0.00 H new ATOM 0 HB2 LYS A 36 8.728 7.791 1.924 1.00 0.00 H new ATOM 0 HB3 LYS A 36 9.651 8.589 0.666 1.00 0.00 H new ATOM 0 HG2 LYS A 36 10.536 10.194 2.140 1.00 0.00 H new ATOM 0 HG3 LYS A 36 9.215 10.038 3.281 1.00 0.00 H new ATOM 0 HD2 LYS A 36 11.008 7.642 2.671 1.00 0.00 H new ATOM 0 HD3 LYS A 36 11.512 8.841 3.847 1.00 0.00 H new ATOM 0 HE2 LYS A 36 9.751 8.353 5.326 1.00 0.00 H new ATOM 0 HE3 LYS A 36 8.679 7.818 4.046 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 9.389 5.988 5.416 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 9.983 5.796 3.837 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 11.020 6.314 5.077 1.00 0.00 H new ATOM 528 N ILE A 37 5.930 8.539 2.360 1.00 0.00 N ATOM 529 CA ILE A 37 4.739 8.537 3.214 1.00 0.00 C ATOM 530 C ILE A 37 5.069 8.018 4.605 1.00 0.00 C ATOM 531 O ILE A 37 4.550 8.512 5.601 1.00 0.00 O ATOM 532 CB ILE A 37 3.599 7.707 2.591 1.00 0.00 C ATOM 533 CG1 ILE A 37 3.570 7.928 1.075 1.00 0.00 C ATOM 534 CG2 ILE A 37 2.257 8.066 3.251 1.00 0.00 C ATOM 535 CD1 ILE A 37 2.302 7.434 0.376 1.00 0.00 C ATOM 0 H ILE A 37 6.142 7.631 1.947 1.00 0.00 H new ATOM 0 HA ILE A 37 4.398 9.569 3.299 1.00 0.00 H new ATOM 0 HB ILE A 37 3.775 6.647 2.772 1.00 0.00 H new ATOM 0 HG12 ILE A 37 3.686 8.993 0.876 1.00 0.00 H new ATOM 0 HG13 ILE A 37 4.430 7.426 0.633 1.00 0.00 H new ATOM 0 HG21 ILE A 37 1.460 7.473 2.802 1.00 0.00 H new ATOM 0 HG22 ILE A 37 2.309 7.855 4.319 1.00 0.00 H new ATOM 0 HG23 ILE A 37 2.049 9.125 3.100 1.00 0.00 H new ATOM 0 HD11 ILE A 37 2.374 7.634 -0.693 1.00 0.00 H new ATOM 0 HD12 ILE A 37 2.191 6.362 0.538 1.00 0.00 H new ATOM 0 HD13 ILE A 37 1.435 7.954 0.784 1.00 0.00 H new ATOM 547 N ALA A 38 5.911 6.990 4.636 1.00 0.00 N ATOM 548 CA ALA A 38 6.169 6.122 5.770 1.00 0.00 C ATOM 549 C ALA A 38 4.941 5.278 6.034 1.00 0.00 C ATOM 550 O ALA A 38 4.252 5.413 7.040 1.00 0.00 O ATOM 551 CB ALA A 38 6.667 6.886 6.990 1.00 0.00 C ATOM 0 H ALA A 38 6.463 6.729 3.819 1.00 0.00 H new ATOM 0 HA ALA A 38 6.992 5.449 5.529 1.00 0.00 H new ATOM 0 HB1 ALA A 38 6.844 6.189 7.809 1.00 0.00 H new ATOM 0 HB2 ALA A 38 7.596 7.400 6.743 1.00 0.00 H new ATOM 0 HB3 ALA A 38 5.917 7.617 7.292 1.00 0.00 H new ATOM 557 N ILE A 39 4.702 4.367 5.097 1.00 0.00 N ATOM 558 CA ILE A 39 3.847 3.236 5.359 1.00 0.00 C ATOM 559 C ILE A 39 4.652 2.301 6.258 1.00 0.00 C ATOM 560 O ILE A 39 5.714 1.819 5.871 1.00 0.00 O ATOM 561 CB ILE A 39 3.427 2.590 4.038 1.00 0.00 C ATOM 562 CG1 ILE A 39 2.601 3.582 3.196 1.00 0.00 C ATOM 563 CG2 ILE A 39 2.702 1.261 4.277 1.00 0.00 C ATOM 564 CD1 ILE A 39 1.231 3.999 3.742 1.00 0.00 C ATOM 0 H ILE A 39 5.091 4.397 4.155 1.00 0.00 H new ATOM 0 HA ILE A 39 2.919 3.511 5.860 1.00 0.00 H new ATOM 0 HB ILE A 39 4.320 2.348 3.462 1.00 0.00 H new ATOM 0 HG12 ILE A 39 3.197 4.484 3.057 1.00 0.00 H new ATOM 0 HG13 ILE A 39 2.451 3.144 2.209 1.00 0.00 H new ATOM 0 HG21 ILE A 39 2.416 0.825 3.320 1.00 0.00 H new ATOM 0 HG22 ILE A 39 3.365 0.575 4.804 1.00 0.00 H new ATOM 0 HG23 ILE A 39 1.809 1.436 4.877 1.00 0.00 H new ATOM 0 HD11 ILE A 39 0.761 4.698 3.050 1.00 0.00 H new ATOM 0 HD12 ILE A 39 0.599 3.117 3.852 1.00 0.00 H new ATOM 0 HD13 ILE A 39 1.357 4.479 4.713 1.00 0.00 H new ATOM 576 N ASP A 40 4.118 2.082 7.452 1.00 0.00 N ATOM 577 CA ASP A 40 4.550 1.135 8.462 1.00 0.00 C ATOM 578 C ASP A 40 3.288 0.522 9.013 1.00 0.00 C ATOM 579 O ASP A 40 2.204 1.023 8.738 1.00 0.00 O ATOM 580 CB ASP A 40 5.266 1.796 9.644 1.00 0.00 C ATOM 581 CG ASP A 40 4.338 2.653 10.512 1.00 0.00 C ATOM 582 OD1 ASP A 40 4.097 3.823 10.155 1.00 0.00 O ATOM 583 OD2 ASP A 40 3.827 2.102 11.513 1.00 0.00 O ATOM 0 H ASP A 40 3.302 2.609 7.762 1.00 0.00 H new ATOM 0 HA ASP A 40 5.244 0.430 8.004 1.00 0.00 H new ATOM 0 HB2 ASP A 40 5.720 1.023 10.264 1.00 0.00 H new ATOM 0 HB3 ASP A 40 6.077 2.419 9.266 1.00 0.00 H new ATOM 588 N LYS A 41 3.447 -0.495 9.843 1.00 0.00 N ATOM 589 CA LYS A 41 2.400 -1.175 10.579 1.00 0.00 C ATOM 590 C LYS A 41 1.241 -0.246 10.975 1.00 0.00 C ATOM 591 O LYS A 41 0.106 -0.435 10.534 1.00 0.00 O ATOM 592 CB LYS A 41 3.053 -1.900 11.765 1.00 0.00 C ATOM 593 CG LYS A 41 4.010 -1.054 12.629 1.00 0.00 C ATOM 594 CD LYS A 41 5.410 -1.672 12.751 1.00 0.00 C ATOM 595 CE LYS A 41 5.419 -2.890 13.680 1.00 0.00 C ATOM 596 NZ LYS A 41 6.736 -3.561 13.675 1.00 0.00 N ATOM 0 H LYS A 41 4.368 -0.891 10.031 1.00 0.00 H new ATOM 0 HA LYS A 41 1.917 -1.913 9.939 1.00 0.00 H new ATOM 0 HB2 LYS A 41 2.263 -2.289 12.407 1.00 0.00 H new ATOM 0 HB3 LYS A 41 3.604 -2.759 11.382 1.00 0.00 H new ATOM 0 HG2 LYS A 41 4.095 -0.057 12.197 1.00 0.00 H new ATOM 0 HG3 LYS A 41 3.583 -0.935 13.625 1.00 0.00 H new ATOM 0 HD2 LYS A 41 5.764 -1.967 11.763 1.00 0.00 H new ATOM 0 HD3 LYS A 41 6.106 -0.923 13.128 1.00 0.00 H new ATOM 0 HE2 LYS A 41 5.172 -2.578 14.695 1.00 0.00 H new ATOM 0 HE3 LYS A 41 4.649 -3.595 13.367 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 6.710 -4.382 14.313 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 6.960 -3.880 12.711 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 7.466 -2.895 13.997 1.00 0.00 H new ATOM 610 N LYS A 42 1.520 0.783 11.775 1.00 0.00 N ATOM 611 CA LYS A 42 0.501 1.703 12.267 1.00 0.00 C ATOM 612 C LYS A 42 -0.133 2.528 11.145 1.00 0.00 C ATOM 613 O LYS A 42 -1.253 3.010 11.292 1.00 0.00 O ATOM 614 CB LYS A 42 1.098 2.636 13.326 1.00 0.00 C ATOM 615 CG LYS A 42 1.764 1.839 14.456 1.00 0.00 C ATOM 616 CD LYS A 42 1.643 2.528 15.823 1.00 0.00 C ATOM 617 CE LYS A 42 0.187 2.538 16.322 1.00 0.00 C ATOM 618 NZ LYS A 42 0.088 2.863 17.759 1.00 0.00 N ATOM 0 H LYS A 42 2.462 1.000 12.100 1.00 0.00 H new ATOM 0 HA LYS A 42 -0.289 1.097 12.712 1.00 0.00 H new ATOM 0 HB2 LYS A 42 1.831 3.296 12.862 1.00 0.00 H new ATOM 0 HB3 LYS A 42 0.314 3.271 13.738 1.00 0.00 H new ATOM 0 HG2 LYS A 42 1.311 0.849 14.512 1.00 0.00 H new ATOM 0 HG3 LYS A 42 2.818 1.694 14.220 1.00 0.00 H new ATOM 0 HD2 LYS A 42 2.274 2.014 16.548 1.00 0.00 H new ATOM 0 HD3 LYS A 42 2.011 3.551 15.750 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -0.386 3.265 15.747 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -0.263 1.562 16.141 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -0.911 2.858 18.048 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 0.612 2.155 18.312 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 0.493 3.805 17.930 1.00 0.00 H new ATOM 632 N SER A 43 0.584 2.688 10.039 1.00 0.00 N ATOM 633 CA SER A 43 0.247 3.525 8.902 1.00 0.00 C ATOM 634 C SER A 43 0.068 2.693 7.628 1.00 0.00 C ATOM 635 O SER A 43 0.472 3.081 6.537 1.00 0.00 O ATOM 636 CB SER A 43 1.434 4.431 8.685 1.00 0.00 C ATOM 637 OG SER A 43 1.810 5.131 9.855 1.00 0.00 O ATOM 0 H SER A 43 1.472 2.204 9.908 1.00 0.00 H new ATOM 0 HA SER A 43 -0.682 4.060 9.100 1.00 0.00 H new ATOM 0 HB2 SER A 43 2.279 3.838 8.335 1.00 0.00 H new ATOM 0 HB3 SER A 43 1.199 5.148 7.898 1.00 0.00 H new ATOM 0 HG SER A 43 2.668 4.788 10.180 1.00 0.00 H new ATOM 643 N ALA A 44 -0.491 1.509 7.797 1.00 0.00 N ATOM 644 CA ALA A 44 -0.588 0.446 6.808 1.00 0.00 C ATOM 645 C ALA A 44 -1.829 -0.343 7.150 1.00 0.00 C ATOM 646 O ALA A 44 -2.758 -0.479 6.353 1.00 0.00 O ATOM 647 CB ALA A 44 0.615 -0.498 6.899 1.00 0.00 C ATOM 0 H ALA A 44 -0.917 1.245 8.685 1.00 0.00 H new ATOM 0 HA ALA A 44 -0.619 0.870 5.804 1.00 0.00 H new ATOM 0 HB1 ALA A 44 0.519 -1.284 6.150 1.00 0.00 H new ATOM 0 HB2 ALA A 44 1.532 0.063 6.720 1.00 0.00 H new ATOM 0 HB3 ALA A 44 0.651 -0.946 7.892 1.00 0.00 H new ATOM 653 N HIS A 45 -1.802 -0.846 8.385 1.00 0.00 N ATOM 654 CA HIS A 45 -2.820 -1.770 8.881 1.00 0.00 C ATOM 655 C HIS A 45 -4.059 -1.029 9.392 1.00 0.00 C ATOM 656 O HIS A 45 -5.097 -1.651 9.608 1.00 0.00 O ATOM 657 CB HIS A 45 -2.242 -2.715 9.952 1.00 0.00 C ATOM 658 CG HIS A 45 -1.827 -4.061 9.413 1.00 0.00 C ATOM 659 ND1 HIS A 45 -2.666 -5.142 9.293 1.00 0.00 N ATOM 660 CD2 HIS A 45 -0.590 -4.442 8.959 1.00 0.00 C ATOM 661 CE1 HIS A 45 -1.950 -6.148 8.769 1.00 0.00 C ATOM 662 NE2 HIS A 45 -0.679 -5.780 8.545 1.00 0.00 N ATOM 0 H HIS A 45 -1.076 -0.625 9.067 1.00 0.00 H new ATOM 0 HA HIS A 45 -3.141 -2.384 8.039 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -1.379 -2.238 10.417 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -2.986 -2.861 10.735 1.00 0.00 H new ATOM 0 HD2 HIS A 45 0.294 -3.823 8.926 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -2.346 -7.130 8.555 1.00 0.00 H new ATOM 0 HE2 HIS A 45 0.068 -6.354 8.154 1.00 0.00 H new ATOM 670 N LYS A 46 -3.940 0.282 9.611 1.00 0.00 N ATOM 671 CA LYS A 46 -4.943 1.095 10.276 1.00 0.00 C ATOM 672 C LYS A 46 -5.967 1.611 9.260 1.00 0.00 C ATOM 673 O LYS A 46 -7.133 1.228 9.321 1.00 0.00 O ATOM 674 CB LYS A 46 -4.187 2.198 11.031 1.00 0.00 C ATOM 675 CG LYS A 46 -4.946 2.927 12.143 1.00 0.00 C ATOM 676 CD LYS A 46 -6.141 3.750 11.651 1.00 0.00 C ATOM 677 CE LYS A 46 -6.250 5.111 12.354 1.00 0.00 C ATOM 678 NZ LYS A 46 -5.241 6.070 11.852 1.00 0.00 N ATOM 0 H LYS A 46 -3.120 0.815 9.321 1.00 0.00 H new ATOM 0 HA LYS A 46 -5.532 0.528 10.997 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -3.290 1.757 11.466 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -3.856 2.940 10.304 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -5.298 2.194 12.869 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -4.255 3.587 12.667 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -6.052 3.907 10.576 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -7.059 3.186 11.816 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -7.249 5.520 12.201 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -6.122 4.977 13.428 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -5.110 6.832 12.548 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -4.337 5.577 11.703 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -5.566 6.476 10.951 1.00 0.00 H new ATOM 692 N ASP A 47 -5.541 2.511 8.367 1.00 0.00 N ATOM 693 CA ASP A 47 -6.401 3.304 7.486 1.00 0.00 C ATOM 694 C ASP A 47 -5.822 3.461 6.077 1.00 0.00 C ATOM 695 O ASP A 47 -6.381 4.203 5.269 1.00 0.00 O ATOM 696 CB ASP A 47 -6.640 4.696 8.100 1.00 0.00 C ATOM 697 CG ASP A 47 -5.359 5.393 8.547 1.00 0.00 C ATOM 698 OD1 ASP A 47 -4.266 4.833 8.320 1.00 0.00 O ATOM 699 OD2 ASP A 47 -5.504 6.412 9.260 1.00 0.00 O ATOM 0 H ASP A 47 -4.550 2.714 8.234 1.00 0.00 H new ATOM 0 HA ASP A 47 -7.343 2.763 7.393 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -7.150 5.324 7.369 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -7.308 4.597 8.956 1.00 0.00 H new ATOM 704 N ALA A 48 -4.733 2.761 5.754 1.00 0.00 N ATOM 705 CA ALA A 48 -4.054 2.905 4.476 1.00 0.00 C ATOM 706 C ALA A 48 -4.471 1.784 3.515 1.00 0.00 C ATOM 707 O ALA A 48 -5.499 1.884 2.841 1.00 0.00 O ATOM 708 CB ALA A 48 -2.542 2.986 4.730 1.00 0.00 C ATOM 0 H ALA A 48 -4.300 2.078 6.376 1.00 0.00 H new ATOM 0 HA ALA A 48 -4.347 3.830 3.979 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -2.019 3.094 3.780 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -2.325 3.846 5.364 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -2.207 2.075 5.227 1.00 0.00 H new ATOM 714 N CYS A 49 -3.668 0.721 3.439 1.00 0.00 N ATOM 715 CA CYS A 49 -3.765 -0.291 2.390 1.00 0.00 C ATOM 716 C CYS A 49 -5.123 -0.992 2.489 1.00 0.00 C ATOM 717 O CYS A 49 -5.992 -0.856 1.622 1.00 0.00 O ATOM 718 CB CYS A 49 -2.627 -1.289 2.489 1.00 0.00 C ATOM 719 SG CYS A 49 -0.976 -0.600 2.846 1.00 0.00 S ATOM 0 H CYS A 49 -2.924 0.538 4.113 1.00 0.00 H new ATOM 0 HA CYS A 49 -3.685 0.194 1.417 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -2.872 -2.011 3.268 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -2.572 -1.840 1.550 1.00 0.00 H new ATOM 0 HG CYS A 49 -0.106 -1.565 2.904 1.00 0.00 H new ATOM 724 N LYS A 50 -5.339 -1.700 3.603 1.00 0.00 N ATOM 725 CA LYS A 50 -6.564 -2.430 3.888 1.00 0.00 C ATOM 726 C LYS A 50 -7.628 -1.454 4.401 1.00 0.00 C ATOM 727 O LYS A 50 -8.184 -1.607 5.487 1.00 0.00 O ATOM 728 CB LYS A 50 -6.246 -3.568 4.867 1.00 0.00 C ATOM 729 CG LYS A 50 -7.413 -4.553 5.017 1.00 0.00 C ATOM 730 CD LYS A 50 -6.986 -5.734 5.898 1.00 0.00 C ATOM 731 CE LYS A 50 -8.192 -6.400 6.573 1.00 0.00 C ATOM 732 NZ LYS A 50 -8.764 -5.548 7.640 1.00 0.00 N ATOM 0 H LYS A 50 -4.645 -1.779 4.346 1.00 0.00 H new ATOM 0 HA LYS A 50 -6.975 -2.890 2.989 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -5.363 -4.105 4.521 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -6.002 -3.147 5.842 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -8.272 -4.049 5.460 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -7.725 -4.913 4.037 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -6.456 -6.468 5.291 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -6.288 -5.387 6.660 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -8.957 -6.609 5.826 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -7.889 -7.358 6.996 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -9.372 -6.124 8.256 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -7.994 -5.134 8.203 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -9.328 -4.787 7.211 1.00 0.00 H new ATOM 746 N THR A 51 -7.895 -0.433 3.594 1.00 0.00 N ATOM 747 CA THR A 51 -8.925 0.574 3.760 1.00 0.00 C ATOM 748 C THR A 51 -9.182 1.146 2.370 1.00 0.00 C ATOM 749 O THR A 51 -10.323 1.145 1.911 1.00 0.00 O ATOM 750 CB THR A 51 -8.482 1.630 4.781 1.00 0.00 C ATOM 751 OG1 THR A 51 -8.545 1.068 6.075 1.00 0.00 O ATOM 752 CG2 THR A 51 -9.369 2.878 4.779 1.00 0.00 C ATOM 0 H THR A 51 -7.353 -0.281 2.743 1.00 0.00 H new ATOM 0 HA THR A 51 -9.851 0.163 4.162 1.00 0.00 H new ATOM 0 HB THR A 51 -7.471 1.930 4.505 1.00 0.00 H new ATOM 0 HG1 THR A 51 -8.559 0.090 6.007 1.00 0.00 H new ATOM 0 HG21 THR A 51 -9.003 3.586 5.523 1.00 0.00 H new ATOM 0 HG22 THR A 51 -9.343 3.342 3.793 1.00 0.00 H new ATOM 0 HG23 THR A 51 -10.394 2.596 5.020 1.00 0.00 H new ATOM 760 N CYS A 52 -8.124 1.557 1.664 1.00 0.00 N ATOM 761 CA CYS A 52 -8.236 1.923 0.260 1.00 0.00 C ATOM 762 C CYS A 52 -8.726 0.736 -0.567 1.00 0.00 C ATOM 763 O CYS A 52 -9.582 0.896 -1.435 1.00 0.00 O ATOM 764 CB CYS A 52 -6.907 2.410 -0.241 1.00 0.00 C ATOM 765 SG CYS A 52 -7.142 3.602 -1.590 1.00 0.00 S ATOM 0 H CYS A 52 -7.183 1.643 2.047 1.00 0.00 H new ATOM 0 HA CYS A 52 -8.967 2.725 0.158 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -6.352 2.876 0.573 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -6.311 1.567 -0.591 1.00 0.00 H new ATOM 0 HG CYS A 52 -5.983 4.015 -2.011 1.00 0.00 H new ATOM 770 N HIS A 53 -8.219 -0.470 -0.278 1.00 0.00 N ATOM 771 CA HIS A 53 -8.521 -1.690 -1.025 1.00 0.00 C ATOM 772 C HIS A 53 -9.961 -2.219 -0.857 1.00 0.00 C ATOM 773 O HIS A 53 -10.151 -3.436 -0.808 1.00 0.00 O ATOM 774 CB HIS A 53 -7.554 -2.790 -0.571 1.00 0.00 C ATOM 775 CG HIS A 53 -6.108 -2.622 -0.909 1.00 0.00 C ATOM 776 ND1 HIS A 53 -5.111 -3.404 -0.383 1.00 0.00 N ATOM 777 CD2 HIS A 53 -5.593 -1.961 -1.987 1.00 0.00 C ATOM 778 CE1 HIS A 53 -4.012 -3.190 -1.123 1.00 0.00 C ATOM 779 NE2 HIS A 53 -4.254 -2.308 -2.100 1.00 0.00 N ATOM 0 H HIS A 53 -7.575 -0.624 0.498 1.00 0.00 H new ATOM 0 HA HIS A 53 -8.411 -1.431 -2.078 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -7.637 -2.885 0.512 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -7.892 -3.733 -1.000 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -6.132 -1.287 -2.637 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -3.058 -3.667 -0.953 1.00 0.00 H new ATOM 0 HE2 HIS A 53 -3.588 -1.960 -2.790 1.00 0.00 H new ATOM 787 N LYS A 54 -10.969 -1.344 -0.792 1.00 0.00 N ATOM 788 CA LYS A 54 -12.384 -1.656 -0.717 1.00 0.00 C ATOM 789 C LYS A 54 -12.742 -2.763 -1.709 1.00 0.00 C ATOM 790 O LYS A 54 -12.871 -2.527 -2.906 1.00 0.00 O ATOM 791 CB LYS A 54 -13.226 -0.405 -0.978 1.00 0.00 C ATOM 792 CG LYS A 54 -12.995 0.735 0.020 1.00 0.00 C ATOM 793 CD LYS A 54 -13.394 0.482 1.485 1.00 0.00 C ATOM 794 CE LYS A 54 -14.880 0.708 1.812 1.00 0.00 C ATOM 795 NZ LYS A 54 -15.773 -0.303 1.213 1.00 0.00 N ATOM 0 H LYS A 54 -10.799 -0.338 -0.791 1.00 0.00 H new ATOM 0 HA LYS A 54 -12.605 -2.012 0.289 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -13.011 -0.041 -1.983 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -14.280 -0.681 -0.958 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -11.936 0.993 -0.002 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -13.543 1.609 -0.333 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -13.135 -0.545 1.742 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -12.796 1.131 2.124 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -15.011 0.702 2.894 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -15.175 1.697 1.460 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -16.661 -0.346 1.753 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -15.980 -0.043 0.227 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -15.309 -1.233 1.236 1.00 0.00 H new ATOM 809 N SER A 55 -12.882 -3.982 -1.195 1.00 0.00 N ATOM 810 CA SER A 55 -13.172 -5.189 -1.958 1.00 0.00 C ATOM 811 C SER A 55 -11.908 -5.687 -2.664 1.00 0.00 C ATOM 812 O SER A 55 -11.473 -6.802 -2.383 1.00 0.00 O ATOM 813 CB SER A 55 -14.360 -4.997 -2.917 1.00 0.00 C ATOM 814 OG SER A 55 -14.930 -6.254 -3.223 1.00 0.00 O ATOM 0 H SER A 55 -12.793 -4.161 -0.195 1.00 0.00 H new ATOM 0 HA SER A 55 -13.485 -5.968 -1.263 1.00 0.00 H new ATOM 0 HB2 SER A 55 -15.108 -4.349 -2.460 1.00 0.00 H new ATOM 0 HB3 SER A 55 -14.027 -4.505 -3.831 1.00 0.00 H new ATOM 0 HG SER A 55 -15.687 -6.130 -3.832 1.00 0.00 H new ATOM 820 N ASN A 56 -11.303 -4.841 -3.515 1.00 0.00 N ATOM 821 CA ASN A 56 -10.096 -5.116 -4.313 1.00 0.00 C ATOM 822 C ASN A 56 -9.092 -5.988 -3.562 1.00 0.00 C ATOM 823 O ASN A 56 -8.501 -6.914 -4.114 1.00 0.00 O ATOM 824 CB ASN A 56 -9.361 -3.819 -4.697 1.00 0.00 C ATOM 825 CG ASN A 56 -10.225 -2.720 -5.301 1.00 0.00 C ATOM 826 OD1 ASN A 56 -11.384 -2.930 -5.642 1.00 0.00 O ATOM 827 ND2 ASN A 56 -9.661 -1.520 -5.410 1.00 0.00 N ATOM 0 H ASN A 56 -11.661 -3.899 -3.673 1.00 0.00 H new ATOM 0 HA ASN A 56 -10.454 -5.636 -5.202 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -8.873 -3.423 -3.806 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -8.573 -4.067 -5.408 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -10.196 -0.738 -5.787 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -8.694 -1.382 -5.116 1.00 0.00 H new ATOM 834 N ASN A 57 -8.881 -5.657 -2.287 1.00 0.00 N ATOM 835 CA ASN A 57 -8.143 -6.486 -1.349 1.00 0.00 C ATOM 836 C ASN A 57 -8.780 -6.255 0.020 1.00 0.00 C ATOM 837 O ASN A 57 -8.140 -5.800 0.966 1.00 0.00 O ATOM 838 CB ASN A 57 -6.632 -6.183 -1.429 1.00 0.00 C ATOM 839 CG ASN A 57 -5.822 -7.407 -1.838 1.00 0.00 C ATOM 840 OD1 ASN A 57 -4.957 -7.860 -1.095 1.00 0.00 O ATOM 841 ND2 ASN A 57 -6.100 -7.953 -3.019 1.00 0.00 N ATOM 0 H ASN A 57 -9.226 -4.790 -1.876 1.00 0.00 H new ATOM 0 HA ASN A 57 -8.206 -7.550 -1.579 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -6.461 -5.380 -2.146 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -6.283 -5.825 -0.460 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -5.587 -8.776 -3.334 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -6.826 -7.548 -3.610 1.00 0.00 H new ATOM 848 N GLY A 58 -10.087 -6.524 0.087 1.00 0.00 N ATOM 849 CA GLY A 58 -10.870 -6.395 1.303 1.00 0.00 C ATOM 850 C GLY A 58 -10.603 -7.616 2.185 1.00 0.00 C ATOM 851 O GLY A 58 -9.733 -7.558 3.054 1.00 0.00 O ATOM 0 H GLY A 58 -10.631 -6.841 -0.716 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -10.601 -5.480 1.831 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -11.931 -6.325 1.064 1.00 0.00 H new ATOM 855 N PRO A 59 -11.331 -8.724 1.976 1.00 0.00 N ATOM 856 CA PRO A 59 -11.028 -10.015 2.564 1.00 0.00 C ATOM 857 C PRO A 59 -10.294 -10.895 1.572 1.00 0.00 C ATOM 858 O PRO A 59 -10.131 -10.572 0.399 1.00 0.00 O ATOM 859 CB PRO A 59 -12.403 -10.600 2.887 1.00 0.00 C ATOM 860 CG PRO A 59 -13.206 -10.163 1.655 1.00 0.00 C ATOM 861 CD PRO A 59 -12.612 -8.795 1.288 1.00 0.00 C ATOM 0 HA PRO A 59 -10.384 -9.939 3.440 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -12.374 -11.684 2.997 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -12.815 -10.197 3.812 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -13.101 -10.876 0.837 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -14.270 -10.089 1.878 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -12.483 -8.701 0.210 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -13.271 -7.985 1.602 1.00 0.00 H new ATOM 869 N THR A 60 -9.732 -11.949 2.153 1.00 0.00 N ATOM 870 CA THR A 60 -8.404 -12.425 1.841 1.00 0.00 C ATOM 871 C THR A 60 -7.906 -13.171 3.094 1.00 0.00 C ATOM 872 O THR A 60 -7.345 -14.255 2.987 1.00 0.00 O ATOM 873 CB THR A 60 -7.491 -11.260 1.376 1.00 0.00 C ATOM 874 OG1 THR A 60 -6.182 -11.710 1.393 1.00 0.00 O ATOM 875 CG2 THR A 60 -7.452 -9.988 2.239 1.00 0.00 C ATOM 0 H THR A 60 -10.203 -12.503 2.868 1.00 0.00 H new ATOM 0 HA THR A 60 -8.395 -13.115 0.997 1.00 0.00 H new ATOM 0 HB THR A 60 -7.914 -10.985 0.410 1.00 0.00 H new ATOM 0 HG1 THR A 60 -5.791 -11.545 2.276 1.00 0.00 H new ATOM 0 HG21 THR A 60 -6.772 -9.264 1.789 1.00 0.00 H new ATOM 0 HG22 THR A 60 -8.452 -9.558 2.299 1.00 0.00 H new ATOM 0 HG23 THR A 60 -7.104 -10.239 3.241 1.00 0.00 H new ATOM 883 N LYS A 61 -8.181 -12.617 4.290 1.00 0.00 N ATOM 884 CA LYS A 61 -7.851 -13.217 5.582 1.00 0.00 C ATOM 885 C LYS A 61 -6.341 -13.439 5.678 1.00 0.00 C ATOM 886 O LYS A 61 -5.870 -14.566 5.794 1.00 0.00 O ATOM 887 CB LYS A 61 -8.676 -14.491 5.856 1.00 0.00 C ATOM 888 CG LYS A 61 -10.150 -14.199 6.186 1.00 0.00 C ATOM 889 CD LYS A 61 -10.400 -13.764 7.644 1.00 0.00 C ATOM 890 CE LYS A 61 -10.239 -14.932 8.637 1.00 0.00 C ATOM 891 NZ LYS A 61 -10.591 -14.550 10.022 1.00 0.00 N ATOM 0 H LYS A 61 -8.651 -11.716 4.379 1.00 0.00 H new ATOM 0 HA LYS A 61 -8.131 -12.525 6.376 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -8.628 -15.142 4.983 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -8.226 -15.036 6.685 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -10.511 -13.417 5.519 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -10.740 -15.092 5.979 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -9.705 -12.967 7.908 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -11.405 -13.352 7.731 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -10.870 -15.763 8.321 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -9.209 -15.287 8.612 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -10.466 -15.369 10.650 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -9.973 -13.775 10.336 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -11.582 -14.237 10.054 1.00 0.00 H new ATOM 905 N CYS A 62 -5.617 -12.316 5.668 1.00 0.00 N ATOM 906 CA CYS A 62 -4.160 -12.221 5.640 1.00 0.00 C ATOM 907 C CYS A 62 -3.699 -12.464 4.205 1.00 0.00 C ATOM 908 O CYS A 62 -4.469 -12.168 3.297 1.00 0.00 O ATOM 909 CB CYS A 62 -3.523 -13.142 6.646 1.00 0.00 C ATOM 910 SG CYS A 62 -1.936 -12.562 7.299 1.00 0.00 S ATOM 0 H CYS A 62 -6.061 -11.398 5.680 1.00 0.00 H new ATOM 0 HA CYS A 62 -3.835 -11.225 5.941 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -4.213 -13.284 7.478 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -3.376 -14.118 6.184 1.00 0.00 H new ATOM 0 HG CYS A 62 -1.478 -13.426 8.156 1.00 0.00 H new ATOM 915 N GLY A 63 -2.472 -12.951 3.984 1.00 0.00 N ATOM 916 CA GLY A 63 -1.991 -13.419 2.685 1.00 0.00 C ATOM 917 C GLY A 63 -1.610 -12.281 1.736 1.00 0.00 C ATOM 918 O GLY A 63 -0.499 -12.246 1.221 1.00 0.00 O ATOM 0 H GLY A 63 -1.773 -13.031 4.722 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -1.124 -14.062 2.836 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -2.763 -14.030 2.218 1.00 0.00 H new ATOM 922 N GLY A 64 -2.546 -11.358 1.509 1.00 0.00 N ATOM 923 CA GLY A 64 -2.522 -10.287 0.522 1.00 0.00 C ATOM 924 C GLY A 64 -1.140 -9.752 0.144 1.00 0.00 C ATOM 925 O GLY A 64 -0.803 -9.663 -1.034 1.00 0.00 O ATOM 0 H GLY A 64 -3.407 -11.342 2.056 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -3.011 -10.644 -0.384 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -3.119 -9.458 0.901 1.00 0.00 H new ATOM 929 N CYS A 65 -0.384 -9.312 1.153 1.00 0.00 N ATOM 930 CA CYS A 65 0.702 -8.353 0.987 1.00 0.00 C ATOM 931 C CYS A 65 2.023 -8.934 1.489 1.00 0.00 C ATOM 932 O CYS A 65 3.076 -8.666 0.917 1.00 0.00 O ATOM 933 CB CYS A 65 0.333 -7.094 1.732 1.00 0.00 C ATOM 934 SG CYS A 65 -1.403 -6.665 1.353 1.00 0.00 S ATOM 0 H CYS A 65 -0.513 -9.617 2.118 1.00 0.00 H new ATOM 0 HA CYS A 65 0.843 -8.124 -0.069 1.00 0.00 H new ATOM 0 HB2 CYS A 65 0.459 -7.241 2.805 1.00 0.00 H new ATOM 0 HB3 CYS A 65 0.994 -6.278 1.442 1.00 0.00 H new ATOM 0 HG CYS A 65 -1.732 -5.582 1.992 1.00 0.00 H new ATOM 939 N HIS A 66 1.974 -9.721 2.569 1.00 0.00 N ATOM 940 CA HIS A 66 3.143 -10.421 3.076 1.00 0.00 C ATOM 941 C HIS A 66 3.305 -11.696 2.267 1.00 0.00 C ATOM 942 O HIS A 66 2.413 -12.537 2.297 1.00 0.00 O ATOM 943 CB HIS A 66 2.964 -10.781 4.555 1.00 0.00 C ATOM 944 CG HIS A 66 2.855 -9.581 5.447 1.00 0.00 C ATOM 945 ND1 HIS A 66 3.761 -8.555 5.521 1.00 0.00 N ATOM 946 CD2 HIS A 66 1.777 -9.235 6.202 1.00 0.00 C ATOM 947 CE1 HIS A 66 3.219 -7.603 6.306 1.00 0.00 C ATOM 948 NE2 HIS A 66 2.004 -7.970 6.735 1.00 0.00 N ATOM 0 H HIS A 66 1.124 -9.886 3.109 1.00 0.00 H new ATOM 0 HA HIS A 66 4.021 -9.782 2.986 1.00 0.00 H new ATOM 0 HB2 HIS A 66 2.068 -11.392 4.668 1.00 0.00 H new ATOM 0 HB3 HIS A 66 3.808 -11.390 4.878 1.00 0.00 H new ATOM 0 HD1 HIS A 66 4.674 -8.519 5.067 1.00 0.00 H new ATOM 0 HD2 HIS A 66 0.896 -9.839 6.360 1.00 0.00 H new ATOM 0 HE1 HIS A 66 3.700 -6.669 6.556 1.00 0.00 H new ATOM 956 N ILE A 67 4.434 -11.865 1.582 1.00 0.00 N ATOM 957 CA ILE A 67 4.632 -13.021 0.720 1.00 0.00 C ATOM 958 C ILE A 67 5.059 -14.220 1.580 1.00 0.00 C ATOM 959 O ILE A 67 6.206 -14.663 1.526 1.00 0.00 O ATOM 960 CB ILE A 67 5.602 -12.654 -0.421 1.00 0.00 C ATOM 961 CG1 ILE A 67 5.183 -11.345 -1.132 1.00 0.00 C ATOM 962 CG2 ILE A 67 5.715 -13.794 -1.446 1.00 0.00 C ATOM 963 CD1 ILE A 67 3.778 -11.368 -1.746 1.00 0.00 C ATOM 0 H ILE A 67 5.221 -11.217 1.609 1.00 0.00 H new ATOM 0 HA ILE A 67 3.708 -13.323 0.226 1.00 0.00 H new ATOM 0 HB ILE A 67 6.579 -12.496 0.036 1.00 0.00 H new ATOM 0 HG12 ILE A 67 5.238 -10.525 -0.416 1.00 0.00 H new ATOM 0 HG13 ILE A 67 5.905 -11.129 -1.920 1.00 0.00 H new ATOM 0 HG21 ILE A 67 6.406 -13.504 -2.238 1.00 0.00 H new ATOM 0 HG22 ILE A 67 6.085 -14.692 -0.952 1.00 0.00 H new ATOM 0 HG23 ILE A 67 4.734 -13.995 -1.876 1.00 0.00 H new ATOM 0 HD11 ILE A 67 3.573 -10.409 -2.222 1.00 0.00 H new ATOM 0 HD12 ILE A 67 3.719 -12.162 -2.490 1.00 0.00 H new ATOM 0 HD13 ILE A 67 3.042 -11.549 -0.963 1.00 0.00 H new ATOM 975 N LYS A 68 4.127 -14.727 2.392 1.00 0.00 N ATOM 976 CA LYS A 68 4.206 -15.965 3.148 1.00 0.00 C ATOM 977 C LYS A 68 2.771 -16.442 3.359 1.00 0.00 C ATOM 978 O LYS A 68 2.611 -17.624 3.732 1.00 0.00 O ATOM 979 CB LYS A 68 4.869 -15.752 4.515 1.00 0.00 C ATOM 980 CG LYS A 68 6.386 -15.560 4.417 1.00 0.00 C ATOM 981 CD LYS A 68 7.051 -15.671 5.794 1.00 0.00 C ATOM 982 CE LYS A 68 7.156 -17.121 6.290 1.00 0.00 C ATOM 983 NZ LYS A 68 7.804 -17.190 7.614 1.00 0.00 N ATOM 984 OXT LYS A 68 1.867 -15.596 3.172 1.00 0.00 O ATOM 0 H LYS A 68 3.241 -14.246 2.544 1.00 0.00 H new ATOM 0 HA LYS A 68 4.808 -16.692 2.603 1.00 0.00 H new ATOM 0 HB2 LYS A 68 4.427 -14.879 4.996 1.00 0.00 H new ATOM 0 HB3 LYS A 68 4.657 -16.609 5.154 1.00 0.00 H new ATOM 0 HG2 LYS A 68 6.807 -16.309 3.746 1.00 0.00 H new ATOM 0 HG3 LYS A 68 6.604 -14.584 3.983 1.00 0.00 H new ATOM 0 HD2 LYS A 68 8.049 -15.235 5.747 1.00 0.00 H new ATOM 0 HD3 LYS A 68 6.481 -15.085 6.516 1.00 0.00 H new ATOM 0 HE2 LYS A 68 6.160 -17.561 6.347 1.00 0.00 H new ATOM 0 HE3 LYS A 68 7.725 -17.712 5.573 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 7.860 -18.182 7.922 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 8.763 -16.792 7.552 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 7.246 -16.645 8.302 1.00 0.00 H new