USER MOD reduce.3.24.130724 H: found=0, std=0, add=496, rem=0, adj=24 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 20 HIS : no HE2:sc= 1.08 K(o=0.61,f=-3.7!) USER MOD Set 1.2: A 53 HIS : no HD1:sc= -0.298 X(o=0.61,f=0.7) USER MOD Set 1.3: A 56 ASN : amide:sc= -0.0141 X(o=0.61,f=0.28) USER MOD Set 1.4: A 57 ASN : amide:sc= -0.16 K(o=0.61,f=-2.6) USER MOD Set 2.1: A 8 ASN : amide:sc= 1.05 K(o=1.8,f=-5.4!) USER MOD Set 2.2: A 45 HIS : no HD1:sc= 0 X(o=1.8,f=1.8) USER MOD Set 2.3: A 66 HIS : no HE2:sc= 0.729 K(o=1.8,f=-2.3!) USER MOD Set 3.1: A 17 HIS : no HE2:sc=-0.00831 X(o=-0.88,f=-0.87) USER MOD Set 3.2: A 30 HIS : no HD1:sc= -0.872 K(o=-0.88,f=-1.4) USER MOD Single : A 5 THR OG1 : rot 34:sc= 1.42 USER MOD Single : A 6 TYR OH : rot 82:sc= 1.83 USER MOD Single : A 9 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0491) USER MOD Single : A 10 LYS NZ :NH3+ 137:sc= -0.22 (180deg=-0.567) USER MOD Single : A 12 ASN : amide:sc= -1.08 X(o=-1.1,f=-1.1) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 CYS SG : rot 180:sc= 0 USER MOD Single : A 29 CYS SG : rot 180:sc= -0.17 USER MOD Single : A 33 THR OG1 : rot -64:sc= 0.867 USER MOD Single : A 36 LYS NZ :NH3+ -179:sc= 1.24 (180deg=1.24) 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 170:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ -169:sc= 1.04 (180deg=0.976) USER MOD Single : A 49 CYS SG : rot 180:sc= -0.153 USER MOD Single : A 50 LYS NZ :NH3+ -169:sc= 1.65 (180deg=1.39) USER MOD Single : A 51 THR OG1 : rot 168:sc= 1.13 USER MOD Single : A 52 CYS SG : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ 150:sc= 1.04 (180deg=0.589) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 60 THR OG1 : rot 180:sc= 0.577 USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 CYS SG : rot 180:sc= 0 USER MOD Single : A 65 CYS SG : rot 180:sc= -0.104 USER MOD Single : A 68 LYS NZ :NH3+ -155:sc= 0.928 (180deg=0.336) USER MOD ----------------------------------------------------------------- ATOM 13 N ASP A 2 9.543 2.024 -9.735 1.00 0.00 N ATOM 14 CA ASP A 2 8.285 1.400 -10.100 1.00 0.00 C ATOM 15 C ASP A 2 7.756 0.400 -9.070 1.00 0.00 C ATOM 16 O ASP A 2 6.583 0.480 -8.723 1.00 0.00 O ATOM 17 CB ASP A 2 8.491 0.703 -11.458 1.00 0.00 C ATOM 18 CG ASP A 2 9.599 -0.358 -11.457 1.00 0.00 C ATOM 19 OD1 ASP A 2 10.455 -0.314 -10.534 1.00 0.00 O ATOM 20 OD2 ASP A 2 9.582 -1.186 -12.386 1.00 0.00 O ATOM 0 HA ASP A 2 7.527 2.182 -10.150 1.00 0.00 H new ATOM 0 HB2 ASP A 2 7.554 0.234 -11.759 1.00 0.00 H new ATOM 0 HB3 ASP A 2 8.726 1.457 -12.209 1.00 0.00 H new ATOM 25 N VAL A 3 8.596 -0.522 -8.599 1.00 0.00 N ATOM 26 CA VAL A 3 8.313 -1.407 -7.476 1.00 0.00 C ATOM 27 C VAL A 3 9.238 -1.066 -6.303 1.00 0.00 C ATOM 28 O VAL A 3 10.392 -0.686 -6.524 1.00 0.00 O ATOM 29 CB VAL A 3 8.407 -2.875 -7.936 1.00 0.00 C ATOM 30 CG1 VAL A 3 9.809 -3.267 -8.423 1.00 0.00 C ATOM 31 CG2 VAL A 3 7.960 -3.841 -6.831 1.00 0.00 C ATOM 0 H VAL A 3 9.520 -0.676 -9.003 1.00 0.00 H new ATOM 0 HA VAL A 3 7.294 -1.261 -7.116 1.00 0.00 H new ATOM 0 HB VAL A 3 7.728 -2.957 -8.785 1.00 0.00 H new ATOM 0 HG11 VAL A 3 9.808 -4.312 -8.732 1.00 0.00 H new ATOM 0 HG12 VAL A 3 10.089 -2.639 -9.268 1.00 0.00 H new ATOM 0 HG13 VAL A 3 10.527 -3.129 -7.614 1.00 0.00 H new ATOM 0 HG21 VAL A 3 8.039 -4.867 -7.191 1.00 0.00 H new ATOM 0 HG22 VAL A 3 8.597 -3.713 -5.956 1.00 0.00 H new ATOM 0 HG23 VAL A 3 6.925 -3.631 -6.560 1.00 0.00 H new ATOM 41 N VAL A 4 8.731 -1.188 -5.073 1.00 0.00 N ATOM 42 CA VAL A 4 9.476 -1.059 -3.823 1.00 0.00 C ATOM 43 C VAL A 4 9.174 -2.305 -2.996 1.00 0.00 C ATOM 44 O VAL A 4 8.207 -3.012 -3.280 1.00 0.00 O ATOM 45 CB VAL A 4 9.034 0.218 -3.088 1.00 0.00 C ATOM 46 CG1 VAL A 4 9.630 0.336 -1.674 1.00 0.00 C ATOM 47 CG2 VAL A 4 9.446 1.462 -3.875 1.00 0.00 C ATOM 0 H VAL A 4 7.743 -1.389 -4.917 1.00 0.00 H new ATOM 0 HA VAL A 4 10.549 -0.978 -4.000 1.00 0.00 H new ATOM 0 HB VAL A 4 7.950 0.149 -3.003 1.00 0.00 H new ATOM 0 HG11 VAL A 4 9.281 1.257 -1.208 1.00 0.00 H new ATOM 0 HG12 VAL A 4 9.314 -0.517 -1.074 1.00 0.00 H new ATOM 0 HG13 VAL A 4 10.718 0.351 -1.738 1.00 0.00 H new ATOM 0 HG21 VAL A 4 9.124 2.355 -3.339 1.00 0.00 H new ATOM 0 HG22 VAL A 4 10.530 1.478 -3.989 1.00 0.00 H new ATOM 0 HG23 VAL A 4 8.978 1.442 -4.859 1.00 0.00 H new ATOM 57 N THR A 5 9.960 -2.557 -1.945 1.00 0.00 N ATOM 58 CA THR A 5 9.455 -3.282 -0.799 1.00 0.00 C ATOM 59 C THR A 5 9.785 -2.552 0.493 1.00 0.00 C ATOM 60 O THR A 5 10.802 -1.868 0.580 1.00 0.00 O ATOM 61 CB THR A 5 9.993 -4.720 -0.776 1.00 0.00 C ATOM 62 OG1 THR A 5 9.460 -5.373 0.355 1.00 0.00 O ATOM 63 CG2 THR A 5 11.521 -4.801 -0.703 1.00 0.00 C ATOM 0 H THR A 5 10.936 -2.269 -1.873 1.00 0.00 H new ATOM 0 HA THR A 5 8.370 -3.335 -0.885 1.00 0.00 H new ATOM 0 HB THR A 5 9.691 -5.191 -1.711 1.00 0.00 H new ATOM 0 HG1 THR A 5 8.552 -5.046 0.524 1.00 0.00 H new ATOM 0 HG21 THR A 5 11.830 -5.846 -0.690 1.00 0.00 H new ATOM 0 HG22 THR A 5 11.954 -4.305 -1.572 1.00 0.00 H new ATOM 0 HG23 THR A 5 11.868 -4.309 0.205 1.00 0.00 H new ATOM 71 N TYR A 6 8.913 -2.731 1.489 1.00 0.00 N ATOM 72 CA TYR A 6 9.179 -2.321 2.857 1.00 0.00 C ATOM 73 C TYR A 6 10.122 -3.292 3.568 1.00 0.00 C ATOM 74 O TYR A 6 10.666 -2.936 4.610 1.00 0.00 O ATOM 75 CB TYR A 6 7.877 -2.207 3.653 1.00 0.00 C ATOM 76 CG TYR A 6 6.904 -1.180 3.121 1.00 0.00 C ATOM 77 CD1 TYR A 6 7.278 0.170 2.972 1.00 0.00 C ATOM 78 CD2 TYR A 6 5.650 -1.608 2.672 1.00 0.00 C ATOM 79 CE1 TYR A 6 6.412 1.065 2.321 1.00 0.00 C ATOM 80 CE2 TYR A 6 4.779 -0.715 2.039 1.00 0.00 C ATOM 81 CZ TYR A 6 5.148 0.627 1.890 1.00 0.00 C ATOM 82 OH TYR A 6 4.408 1.410 1.063 1.00 0.00 O ATOM 0 H TYR A 6 8.000 -3.167 1.361 1.00 0.00 H new ATOM 0 HA TYR A 6 9.662 -1.345 2.807 1.00 0.00 H new ATOM 0 HB2 TYR A 6 7.387 -3.181 3.665 1.00 0.00 H new ATOM 0 HB3 TYR A 6 8.119 -1.959 4.687 1.00 0.00 H new ATOM 0 HD1 TYR A 6 8.226 0.516 3.356 1.00 0.00 H new ATOM 0 HD2 TYR A 6 5.352 -2.636 2.815 1.00 0.00 H new ATOM 0 HE1 TYR A 6 6.717 2.087 2.152 1.00 0.00 H new ATOM 0 HE2 TYR A 6 3.826 -1.060 1.667 1.00 0.00 H new ATOM 0 HH TYR A 6 4.709 1.286 0.139 1.00 0.00 H new ATOM 92 N GLU A 7 10.254 -4.531 3.066 1.00 0.00 N ATOM 93 CA GLU A 7 10.660 -5.667 3.894 1.00 0.00 C ATOM 94 C GLU A 7 9.587 -5.863 4.981 1.00 0.00 C ATOM 95 O GLU A 7 8.522 -5.252 4.892 1.00 0.00 O ATOM 96 CB GLU A 7 12.076 -5.433 4.453 1.00 0.00 C ATOM 97 CG GLU A 7 13.031 -6.638 4.548 1.00 0.00 C ATOM 98 CD GLU A 7 13.015 -7.323 5.908 1.00 0.00 C ATOM 99 OE1 GLU A 7 12.143 -8.203 6.075 1.00 0.00 O ATOM 100 OE2 GLU A 7 13.841 -6.946 6.763 1.00 0.00 O ATOM 0 H GLU A 7 10.084 -4.766 2.088 1.00 0.00 H new ATOM 0 HA GLU A 7 10.723 -6.589 3.315 1.00 0.00 H new ATOM 0 HB2 GLU A 7 12.557 -4.675 3.834 1.00 0.00 H new ATOM 0 HB3 GLU A 7 11.973 -5.010 5.452 1.00 0.00 H new ATOM 0 HG2 GLU A 7 12.763 -7.365 3.781 1.00 0.00 H new ATOM 0 HG3 GLU A 7 14.046 -6.305 4.330 1.00 0.00 H new ATOM 107 N ASN A 8 9.851 -6.744 5.948 1.00 0.00 N ATOM 108 CA ASN A 8 9.171 -7.011 7.223 1.00 0.00 C ATOM 109 C ASN A 8 9.136 -8.510 7.507 1.00 0.00 C ATOM 110 O ASN A 8 9.126 -9.324 6.583 1.00 0.00 O ATOM 111 CB ASN A 8 7.762 -6.434 7.385 1.00 0.00 C ATOM 112 CG ASN A 8 6.716 -7.213 6.596 1.00 0.00 C ATOM 113 OD1 ASN A 8 6.229 -8.253 7.032 1.00 0.00 O ATOM 114 ND2 ASN A 8 6.379 -6.746 5.405 1.00 0.00 N ATOM 0 H ASN A 8 10.650 -7.369 5.844 1.00 0.00 H new ATOM 0 HA ASN A 8 9.779 -6.475 7.952 1.00 0.00 H new ATOM 0 HB2 ASN A 8 7.492 -6.436 8.441 1.00 0.00 H new ATOM 0 HB3 ASN A 8 7.759 -5.394 7.057 1.00 0.00 H new ATOM 0 HD21 ASN A 8 5.704 -7.251 4.831 1.00 0.00 H new ATOM 0 HD22 ASN A 8 6.794 -5.881 5.060 1.00 0.00 H new ATOM 121 N LYS A 9 9.088 -8.860 8.797 1.00 0.00 N ATOM 122 CA LYS A 9 9.320 -10.214 9.265 1.00 0.00 C ATOM 123 C LYS A 9 8.140 -11.137 8.961 1.00 0.00 C ATOM 124 O LYS A 9 8.360 -12.321 8.721 1.00 0.00 O ATOM 125 CB LYS A 9 9.677 -10.210 10.763 1.00 0.00 C ATOM 126 CG LYS A 9 10.778 -11.234 11.085 1.00 0.00 C ATOM 127 CD LYS A 9 12.185 -10.745 10.686 1.00 0.00 C ATOM 128 CE LYS A 9 12.768 -9.655 11.602 1.00 0.00 C ATOM 129 NZ LYS A 9 13.021 -10.140 12.975 1.00 0.00 N ATOM 0 H LYS A 9 8.884 -8.198 9.546 1.00 0.00 H new ATOM 0 HA LYS A 9 10.171 -10.617 8.716 1.00 0.00 H new ATOM 0 HB2 LYS A 9 10.009 -9.214 11.056 1.00 0.00 H new ATOM 0 HB3 LYS A 9 8.787 -10.435 11.350 1.00 0.00 H new ATOM 0 HG2 LYS A 9 10.764 -11.452 12.153 1.00 0.00 H new ATOM 0 HG3 LYS A 9 10.562 -12.168 10.566 1.00 0.00 H new ATOM 0 HD2 LYS A 9 12.864 -11.598 10.681 1.00 0.00 H new ATOM 0 HD3 LYS A 9 12.147 -10.362 9.666 1.00 0.00 H new ATOM 0 HE2 LYS A 9 13.700 -9.286 11.174 1.00 0.00 H new ATOM 0 HE3 LYS A 9 12.079 -8.811 11.640 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 13.521 -9.406 13.516 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 12.116 -10.356 13.439 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 13.605 -11.000 12.937 1.00 0.00 H new ATOM 143 N LYS A 10 6.899 -10.633 8.996 1.00 0.00 N ATOM 144 CA LYS A 10 5.762 -11.426 8.525 1.00 0.00 C ATOM 145 C LYS A 10 6.025 -11.917 7.107 1.00 0.00 C ATOM 146 O LYS A 10 5.967 -13.109 6.832 1.00 0.00 O ATOM 147 CB LYS A 10 4.434 -10.650 8.509 1.00 0.00 C ATOM 148 CG LYS A 10 3.994 -9.889 9.758 1.00 0.00 C ATOM 149 CD LYS A 10 3.533 -10.761 10.935 1.00 0.00 C ATOM 150 CE LYS A 10 4.634 -11.524 11.685 1.00 0.00 C ATOM 151 NZ LYS A 10 5.794 -10.688 12.054 1.00 0.00 N ATOM 0 H LYS A 10 6.662 -9.702 9.338 1.00 0.00 H new ATOM 0 HA LYS A 10 5.664 -12.251 9.231 1.00 0.00 H new ATOM 0 HB2 LYS A 10 4.484 -9.933 7.690 1.00 0.00 H new ATOM 0 HB3 LYS A 10 3.644 -11.359 8.263 1.00 0.00 H new ATOM 0 HG2 LYS A 10 4.823 -9.265 10.093 1.00 0.00 H new ATOM 0 HG3 LYS A 10 3.180 -9.217 9.485 1.00 0.00 H new ATOM 0 HD2 LYS A 10 3.010 -10.124 11.649 1.00 0.00 H new ATOM 0 HD3 LYS A 10 2.808 -11.484 10.562 1.00 0.00 H new ATOM 0 HE2 LYS A 10 4.210 -11.959 12.590 1.00 0.00 H new ATOM 0 HE3 LYS A 10 4.977 -12.351 11.064 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 6.087 -10.911 13.027 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 6.582 -10.880 11.402 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 5.531 -9.684 11.993 1.00 0.00 H new ATOM 165 N GLY A 11 6.265 -10.980 6.199 1.00 0.00 N ATOM 166 CA GLY A 11 6.353 -11.246 4.784 1.00 0.00 C ATOM 167 C GLY A 11 6.563 -9.906 4.110 1.00 0.00 C ATOM 168 O GLY A 11 5.653 -9.070 4.139 1.00 0.00 O ATOM 0 H GLY A 11 6.405 -9.998 6.438 1.00 0.00 H new ATOM 0 HA2 GLY A 11 7.179 -11.924 4.567 1.00 0.00 H new ATOM 0 HA3 GLY A 11 5.443 -11.725 4.421 1.00 0.00 H new ATOM 172 N ASN A 12 7.775 -9.718 3.576 1.00 0.00 N ATOM 173 CA ASN A 12 8.255 -8.534 2.872 1.00 0.00 C ATOM 174 C ASN A 12 7.178 -8.043 1.917 1.00 0.00 C ATOM 175 O ASN A 12 6.887 -8.674 0.902 1.00 0.00 O ATOM 176 CB ASN A 12 9.508 -8.876 2.070 1.00 0.00 C ATOM 177 CG ASN A 12 10.739 -9.184 2.920 1.00 0.00 C ATOM 178 OD1 ASN A 12 11.829 -9.333 2.380 1.00 0.00 O ATOM 179 ND2 ASN A 12 10.597 -9.237 4.243 1.00 0.00 N ATOM 0 H ASN A 12 8.492 -10.441 3.631 1.00 0.00 H new ATOM 0 HA ASN A 12 8.490 -7.759 3.601 1.00 0.00 H new ATOM 0 HB2 ASN A 12 9.295 -9.737 1.436 1.00 0.00 H new ATOM 0 HB3 ASN A 12 9.739 -8.042 1.407 1.00 0.00 H new ATOM 0 HD21 ASN A 12 11.409 -9.406 4.837 1.00 0.00 H new ATOM 0 HD22 ASN A 12 9.676 -9.109 4.663 1.00 0.00 H new ATOM 186 N VAL A 13 6.589 -6.908 2.260 1.00 0.00 N ATOM 187 CA VAL A 13 5.545 -6.310 1.457 1.00 0.00 C ATOM 188 C VAL A 13 6.244 -5.634 0.290 1.00 0.00 C ATOM 189 O VAL A 13 6.823 -4.555 0.444 1.00 0.00 O ATOM 190 CB VAL A 13 4.688 -5.360 2.301 1.00 0.00 C ATOM 191 CG1 VAL A 13 3.889 -4.406 1.405 1.00 0.00 C ATOM 192 CG2 VAL A 13 3.696 -6.177 3.138 1.00 0.00 C ATOM 0 H VAL A 13 6.823 -6.380 3.101 1.00 0.00 H new ATOM 0 HA VAL A 13 4.840 -7.048 1.075 1.00 0.00 H new ATOM 0 HB VAL A 13 5.352 -4.782 2.944 1.00 0.00 H new ATOM 0 HG11 VAL A 13 3.288 -3.741 2.026 1.00 0.00 H new ATOM 0 HG12 VAL A 13 4.576 -3.815 0.799 1.00 0.00 H new ATOM 0 HG13 VAL A 13 3.234 -4.983 0.752 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.086 -5.503 3.739 1.00 0.00 H new ATOM 0 HG22 VAL A 13 3.052 -6.757 2.476 1.00 0.00 H new ATOM 0 HG23 VAL A 13 4.244 -6.853 3.795 1.00 0.00 H new ATOM 202 N THR A 14 6.233 -6.312 -0.854 1.00 0.00 N ATOM 203 CA THR A 14 6.581 -5.741 -2.140 1.00 0.00 C ATOM 204 C THR A 14 5.346 -4.986 -2.632 1.00 0.00 C ATOM 205 O THR A 14 4.232 -5.462 -2.417 1.00 0.00 O ATOM 206 CB THR A 14 6.996 -6.881 -3.079 1.00 0.00 C ATOM 207 OG1 THR A 14 8.029 -7.626 -2.463 1.00 0.00 O ATOM 208 CG2 THR A 14 7.515 -6.365 -4.423 1.00 0.00 C ATOM 0 H THR A 14 5.975 -7.297 -0.908 1.00 0.00 H new ATOM 0 HA THR A 14 7.420 -5.047 -2.090 1.00 0.00 H new ATOM 0 HB THR A 14 6.113 -7.493 -3.266 1.00 0.00 H new ATOM 0 HG1 THR A 14 8.301 -8.359 -3.054 1.00 0.00 H new ATOM 0 HG21 THR A 14 7.796 -7.209 -5.053 1.00 0.00 H new ATOM 0 HG22 THR A 14 6.734 -5.788 -4.917 1.00 0.00 H new ATOM 0 HG23 THR A 14 8.385 -5.730 -4.257 1.00 0.00 H new ATOM 216 N PHE A 15 5.514 -3.805 -3.228 1.00 0.00 N ATOM 217 CA PHE A 15 4.399 -3.010 -3.718 1.00 0.00 C ATOM 218 C PHE A 15 4.807 -2.220 -4.959 1.00 0.00 C ATOM 219 O PHE A 15 5.851 -1.564 -4.998 1.00 0.00 O ATOM 220 CB PHE A 15 3.836 -2.103 -2.618 1.00 0.00 C ATOM 221 CG PHE A 15 4.780 -1.047 -2.094 1.00 0.00 C ATOM 222 CD1 PHE A 15 5.758 -1.402 -1.150 1.00 0.00 C ATOM 223 CD2 PHE A 15 4.649 0.293 -2.506 1.00 0.00 C ATOM 224 CE1 PHE A 15 6.595 -0.417 -0.610 1.00 0.00 C ATOM 225 CE2 PHE A 15 5.481 1.281 -1.955 1.00 0.00 C ATOM 226 CZ PHE A 15 6.448 0.923 -1.001 1.00 0.00 C ATOM 0 H PHE A 15 6.427 -3.377 -3.382 1.00 0.00 H new ATOM 0 HA PHE A 15 3.596 -3.687 -4.009 1.00 0.00 H new ATOM 0 HB2 PHE A 15 2.944 -1.608 -3.002 1.00 0.00 H new ATOM 0 HB3 PHE A 15 3.520 -2.728 -1.783 1.00 0.00 H new ATOM 0 HD1 PHE A 15 5.864 -2.432 -0.841 1.00 0.00 H new ATOM 0 HD2 PHE A 15 3.909 0.561 -3.246 1.00 0.00 H new ATOM 0 HE1 PHE A 15 7.354 -0.689 0.108 1.00 0.00 H new ATOM 0 HE2 PHE A 15 5.378 2.311 -2.263 1.00 0.00 H new ATOM 0 HZ PHE A 15 7.081 1.682 -0.566 1.00 0.00 H new ATOM 236 N ASP A 16 3.965 -2.326 -5.983 1.00 0.00 N ATOM 237 CA ASP A 16 4.145 -1.748 -7.296 1.00 0.00 C ATOM 238 C ASP A 16 3.700 -0.285 -7.259 1.00 0.00 C ATOM 239 O ASP A 16 2.540 0.039 -7.523 1.00 0.00 O ATOM 240 CB ASP A 16 3.362 -2.603 -8.298 1.00 0.00 C ATOM 241 CG ASP A 16 3.697 -4.081 -8.161 1.00 0.00 C ATOM 242 OD1 ASP A 16 3.241 -4.649 -7.142 1.00 0.00 O ATOM 243 OD2 ASP A 16 4.416 -4.594 -9.042 1.00 0.00 O ATOM 0 H ASP A 16 3.092 -2.848 -5.907 1.00 0.00 H new ATOM 0 HA ASP A 16 5.189 -1.747 -7.610 1.00 0.00 H new ATOM 0 HB2 ASP A 16 2.293 -2.457 -8.144 1.00 0.00 H new ATOM 0 HB3 ASP A 16 3.586 -2.272 -9.312 1.00 0.00 H new ATOM 248 N HIS A 17 4.629 0.594 -6.890 1.00 0.00 N ATOM 249 CA HIS A 17 4.465 2.035 -6.818 1.00 0.00 C ATOM 250 C HIS A 17 3.841 2.591 -8.103 1.00 0.00 C ATOM 251 O HIS A 17 2.721 3.103 -8.101 1.00 0.00 O ATOM 252 CB HIS A 17 5.851 2.656 -6.564 1.00 0.00 C ATOM 253 CG HIS A 17 5.815 4.126 -6.269 1.00 0.00 C ATOM 254 ND1 HIS A 17 6.598 5.085 -6.869 1.00 0.00 N ATOM 255 CD2 HIS A 17 4.992 4.753 -5.376 1.00 0.00 C ATOM 256 CE1 HIS A 17 6.235 6.271 -6.351 1.00 0.00 C ATOM 257 NE2 HIS A 17 5.265 6.117 -5.440 1.00 0.00 N ATOM 0 H HIS A 17 5.567 0.298 -6.619 1.00 0.00 H new ATOM 0 HA HIS A 17 3.784 2.289 -6.006 1.00 0.00 H new ATOM 0 HB2 HIS A 17 6.322 2.139 -5.728 1.00 0.00 H new ATOM 0 HB3 HIS A 17 6.480 2.486 -7.438 1.00 0.00 H new ATOM 0 HD1 HIS A 17 7.318 4.926 -7.574 1.00 0.00 H new ATOM 0 HD2 HIS A 17 4.263 4.277 -4.737 1.00 0.00 H new ATOM 0 HE1 HIS A 17 6.667 7.220 -6.631 1.00 0.00 H new ATOM 265 N LYS A 18 4.578 2.480 -9.211 1.00 0.00 N ATOM 266 CA LYS A 18 4.178 2.992 -10.511 1.00 0.00 C ATOM 267 C LYS A 18 2.824 2.414 -10.896 1.00 0.00 C ATOM 268 O LYS A 18 1.922 3.151 -11.268 1.00 0.00 O ATOM 269 CB LYS A 18 5.247 2.668 -11.563 1.00 0.00 C ATOM 270 CG LYS A 18 4.703 2.882 -12.977 1.00 0.00 C ATOM 271 CD LYS A 18 5.815 2.876 -14.026 1.00 0.00 C ATOM 272 CE LYS A 18 5.154 3.029 -15.404 1.00 0.00 C ATOM 273 NZ LYS A 18 6.127 3.181 -16.501 1.00 0.00 N ATOM 0 H LYS A 18 5.489 2.020 -9.223 1.00 0.00 H new ATOM 0 HA LYS A 18 4.084 4.077 -10.460 1.00 0.00 H new ATOM 0 HB2 LYS A 18 6.121 3.300 -11.406 1.00 0.00 H new ATOM 0 HB3 LYS A 18 5.575 1.635 -11.448 1.00 0.00 H new ATOM 0 HG2 LYS A 18 3.981 2.099 -13.210 1.00 0.00 H new ATOM 0 HG3 LYS A 18 4.169 3.831 -13.020 1.00 0.00 H new ATOM 0 HD2 LYS A 18 6.516 3.691 -13.845 1.00 0.00 H new ATOM 0 HD3 LYS A 18 6.384 1.948 -13.975 1.00 0.00 H new ATOM 0 HE2 LYS A 18 4.530 2.157 -15.599 1.00 0.00 H new ATOM 0 HE3 LYS A 18 4.494 3.897 -15.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 5.620 3.280 -17.404 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 6.707 4.028 -16.335 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 6.741 2.343 -16.539 1.00 0.00 H new ATOM 287 N ALA A 19 2.692 1.092 -10.821 1.00 0.00 N ATOM 288 CA ALA A 19 1.437 0.414 -11.099 1.00 0.00 C ATOM 289 C ALA A 19 0.274 1.086 -10.375 1.00 0.00 C ATOM 290 O ALA A 19 -0.658 1.544 -11.028 1.00 0.00 O ATOM 291 CB ALA A 19 1.519 -1.029 -10.647 1.00 0.00 C ATOM 0 H ALA A 19 3.454 0.464 -10.566 1.00 0.00 H new ATOM 0 HA ALA A 19 1.264 0.465 -12.174 1.00 0.00 H new ATOM 0 HB1 ALA A 19 0.575 -1.531 -10.859 1.00 0.00 H new ATOM 0 HB2 ALA A 19 2.325 -1.532 -11.181 1.00 0.00 H new ATOM 0 HB3 ALA A 19 1.716 -1.064 -9.576 1.00 0.00 H new ATOM 297 N HIS A 20 0.325 1.163 -9.037 1.00 0.00 N ATOM 298 CA HIS A 20 -0.724 1.823 -8.271 1.00 0.00 C ATOM 299 C HIS A 20 -0.926 3.226 -8.834 1.00 0.00 C ATOM 300 O HIS A 20 -2.054 3.674 -9.025 1.00 0.00 O ATOM 301 CB HIS A 20 -0.359 1.895 -6.781 1.00 0.00 C ATOM 302 CG HIS A 20 -0.575 0.617 -6.003 1.00 0.00 C ATOM 303 ND1 HIS A 20 0.302 -0.437 -5.939 1.00 0.00 N ATOM 304 CD2 HIS A 20 -1.604 0.346 -5.134 1.00 0.00 C ATOM 305 CE1 HIS A 20 -0.195 -1.322 -5.057 1.00 0.00 C ATOM 306 NE2 HIS A 20 -1.359 -0.896 -4.534 1.00 0.00 N ATOM 0 H HIS A 20 1.081 0.776 -8.472 1.00 0.00 H new ATOM 0 HA HIS A 20 -1.647 1.249 -8.355 1.00 0.00 H new ATOM 0 HB2 HIS A 20 0.689 2.182 -6.694 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -0.946 2.687 -6.317 1.00 0.00 H new ATOM 0 HD1 HIS A 20 1.171 -0.532 -6.464 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -2.456 0.982 -4.946 1.00 0.00 H new ATOM 0 HE1 HIS A 20 0.280 -2.257 -4.801 1.00 0.00 H new ATOM 314 N ALA A 21 0.180 3.910 -9.125 1.00 0.00 N ATOM 315 CA ALA A 21 0.128 5.275 -9.629 1.00 0.00 C ATOM 316 C ALA A 21 -0.695 5.368 -10.917 1.00 0.00 C ATOM 317 O ALA A 21 -1.629 6.147 -10.995 1.00 0.00 O ATOM 318 CB ALA A 21 1.536 5.856 -9.788 1.00 0.00 C ATOM 0 H ALA A 21 1.123 3.537 -9.019 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.387 5.889 -8.890 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.468 6.876 -10.166 1.00 0.00 H new ATOM 0 HB2 ALA A 21 2.039 5.860 -8.821 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.104 5.246 -10.490 1.00 0.00 H new ATOM 324 N GLU A 22 -0.387 4.568 -11.930 1.00 0.00 N ATOM 325 CA GLU A 22 -1.029 4.660 -13.238 1.00 0.00 C ATOM 326 C GLU A 22 -2.439 4.067 -13.205 1.00 0.00 C ATOM 327 O GLU A 22 -3.369 4.651 -13.756 1.00 0.00 O ATOM 328 CB GLU A 22 -0.129 4.076 -14.336 1.00 0.00 C ATOM 329 CG GLU A 22 0.194 2.583 -14.198 1.00 0.00 C ATOM 330 CD GLU A 22 1.269 2.137 -15.183 1.00 0.00 C ATOM 331 OE1 GLU A 22 2.240 2.905 -15.364 1.00 0.00 O ATOM 332 OE2 GLU A 22 1.117 1.025 -15.728 1.00 0.00 O ATOM 0 H GLU A 22 0.318 3.833 -11.869 1.00 0.00 H new ATOM 0 HA GLU A 22 -1.161 5.711 -13.494 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.610 4.239 -15.301 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.808 4.633 -14.349 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.527 2.377 -13.181 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -0.712 2.000 -14.362 1.00 0.00 H new ATOM 339 N LYS A 23 -2.607 2.916 -12.546 1.00 0.00 N ATOM 340 CA LYS A 23 -3.896 2.294 -12.303 1.00 0.00 C ATOM 341 C LYS A 23 -4.866 3.279 -11.646 1.00 0.00 C ATOM 342 O LYS A 23 -6.012 3.396 -12.073 1.00 0.00 O ATOM 343 CB LYS A 23 -3.684 1.077 -11.391 1.00 0.00 C ATOM 344 CG LYS A 23 -2.809 -0.003 -12.048 1.00 0.00 C ATOM 345 CD LYS A 23 -3.636 -0.986 -12.869 1.00 0.00 C ATOM 346 CE LYS A 23 -4.328 -2.010 -11.948 1.00 0.00 C ATOM 347 NZ LYS A 23 -5.013 -3.101 -12.669 1.00 0.00 N ATOM 0 H LYS A 23 -1.826 2.385 -12.161 1.00 0.00 H new ATOM 0 HA LYS A 23 -4.331 1.984 -13.253 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -3.219 1.401 -10.460 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -4.652 0.648 -11.131 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -2.068 0.472 -12.690 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -2.262 -0.545 -11.277 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -4.384 -0.445 -13.449 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -2.994 -1.504 -13.581 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -3.584 -2.442 -11.279 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -5.054 -1.489 -11.324 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -5.453 -3.747 -11.983 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -5.747 -2.701 -13.288 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -4.322 -3.624 -13.244 1.00 0.00 H new ATOM 361 N LEU A 24 -4.417 3.931 -10.571 1.00 0.00 N ATOM 362 CA LEU A 24 -5.269 4.741 -9.709 1.00 0.00 C ATOM 363 C LEU A 24 -5.187 6.223 -10.080 1.00 0.00 C ATOM 364 O LEU A 24 -6.207 6.831 -10.394 1.00 0.00 O ATOM 365 CB LEU A 24 -4.904 4.511 -8.237 1.00 0.00 C ATOM 366 CG LEU A 24 -4.888 3.022 -7.842 1.00 0.00 C ATOM 367 CD1 LEU A 24 -4.231 2.888 -6.466 1.00 0.00 C ATOM 368 CD2 LEU A 24 -6.302 2.427 -7.846 1.00 0.00 C ATOM 0 H LEU A 24 -3.441 3.909 -10.275 1.00 0.00 H new ATOM 0 HA LEU A 24 -6.303 4.430 -9.858 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.923 4.943 -8.041 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.617 5.040 -7.605 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.311 2.459 -8.576 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -4.212 1.838 -6.172 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -3.211 3.270 -6.511 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.801 3.460 -5.733 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -6.255 1.375 -7.563 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -6.926 2.967 -7.134 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -6.731 2.515 -8.844 1.00 0.00 H new ATOM 380 N GLY A 25 -3.987 6.810 -10.038 1.00 0.00 N ATOM 381 CA GLY A 25 -3.753 8.198 -10.380 1.00 0.00 C ATOM 382 C GLY A 25 -2.534 8.700 -9.617 1.00 0.00 C ATOM 383 O GLY A 25 -1.438 8.762 -10.169 1.00 0.00 O ATOM 0 H GLY A 25 -3.140 6.315 -9.758 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.593 8.299 -11.453 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -4.627 8.799 -10.130 1.00 0.00 H new ATOM 387 N CYS A 26 -2.728 9.061 -8.348 1.00 0.00 N ATOM 388 CA CYS A 26 -1.692 9.625 -7.470 1.00 0.00 C ATOM 389 C CYS A 26 -2.332 9.990 -6.133 1.00 0.00 C ATOM 390 O CYS A 26 -1.903 9.548 -5.065 1.00 0.00 O ATOM 391 CB CYS A 26 -1.044 10.865 -8.074 1.00 0.00 C ATOM 392 SG CYS A 26 0.693 10.987 -7.581 1.00 0.00 S ATOM 0 H CYS A 26 -3.633 8.968 -7.886 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.911 8.876 -7.338 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -1.116 10.826 -9.161 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -1.582 11.756 -7.751 1.00 0.00 H new ATOM 0 HG CYS A 26 1.221 12.050 -8.111 1.00 0.00 H new ATOM 397 N ASP A 27 -3.420 10.745 -6.278 1.00 0.00 N ATOM 398 CA ASP A 27 -4.456 11.110 -5.329 1.00 0.00 C ATOM 399 C ASP A 27 -4.670 10.024 -4.285 1.00 0.00 C ATOM 400 O ASP A 27 -4.751 10.299 -3.091 1.00 0.00 O ATOM 401 CB ASP A 27 -5.748 11.331 -6.138 1.00 0.00 C ATOM 402 CG ASP A 27 -6.186 10.121 -6.979 1.00 0.00 C ATOM 403 OD1 ASP A 27 -5.287 9.343 -7.396 1.00 0.00 O ATOM 404 OD2 ASP A 27 -7.409 9.992 -7.181 1.00 0.00 O ATOM 0 H ASP A 27 -3.615 11.167 -7.186 1.00 0.00 H new ATOM 0 HA ASP A 27 -4.165 12.011 -4.789 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -6.553 11.590 -5.450 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -5.606 12.186 -6.800 1.00 0.00 H new ATOM 409 N ALA A 28 -4.751 8.786 -4.771 1.00 0.00 N ATOM 410 CA ALA A 28 -4.872 7.567 -4.000 1.00 0.00 C ATOM 411 C ALA A 28 -4.026 7.586 -2.724 1.00 0.00 C ATOM 412 O ALA A 28 -4.484 7.126 -1.680 1.00 0.00 O ATOM 413 CB ALA A 28 -4.462 6.404 -4.902 1.00 0.00 C ATOM 0 H ALA A 28 -4.732 8.606 -5.775 1.00 0.00 H new ATOM 0 HA ALA A 28 -5.905 7.460 -3.669 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -4.543 5.468 -4.349 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -5.118 6.369 -5.771 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -3.432 6.544 -5.230 1.00 0.00 H new ATOM 419 N CYS A 29 -2.788 8.080 -2.827 1.00 0.00 N ATOM 420 CA CYS A 29 -1.801 8.034 -1.752 1.00 0.00 C ATOM 421 C CYS A 29 -1.162 9.399 -1.476 1.00 0.00 C ATOM 422 O CYS A 29 -0.797 9.672 -0.334 1.00 0.00 O ATOM 423 CB CYS A 29 -0.741 7.025 -2.098 1.00 0.00 C ATOM 424 SG CYS A 29 -1.494 5.423 -2.533 1.00 0.00 S ATOM 0 H CYS A 29 -2.442 8.529 -3.675 1.00 0.00 H new ATOM 0 HA CYS A 29 -2.319 7.742 -0.839 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -0.143 7.390 -2.933 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -0.064 6.897 -1.253 1.00 0.00 H new ATOM 0 HG CYS A 29 -0.559 4.570 -2.829 1.00 0.00 H new ATOM 429 N HIS A 30 -0.979 10.242 -2.498 1.00 0.00 N ATOM 430 CA HIS A 30 -0.303 11.526 -2.382 1.00 0.00 C ATOM 431 C HIS A 30 -1.190 12.612 -2.987 1.00 0.00 C ATOM 432 O HIS A 30 -1.643 12.460 -4.118 1.00 0.00 O ATOM 433 CB HIS A 30 1.019 11.508 -3.158 1.00 0.00 C ATOM 434 CG HIS A 30 1.982 10.396 -2.829 1.00 0.00 C ATOM 435 ND1 HIS A 30 3.049 10.478 -1.959 1.00 0.00 N ATOM 436 CD2 HIS A 30 2.253 9.371 -3.683 1.00 0.00 C ATOM 437 CE1 HIS A 30 3.926 9.505 -2.294 1.00 0.00 C ATOM 438 NE2 HIS A 30 3.484 8.821 -3.352 1.00 0.00 N ATOM 0 H HIS A 30 -1.305 10.042 -3.444 1.00 0.00 H new ATOM 0 HA HIS A 30 -0.107 11.722 -1.328 1.00 0.00 H new ATOM 0 HB2 HIS A 30 0.788 11.455 -4.222 1.00 0.00 H new ATOM 0 HB3 HIS A 30 1.526 12.458 -2.989 1.00 0.00 H new ATOM 0 HD2 HIS A 30 1.614 9.039 -4.488 1.00 0.00 H new ATOM 0 HE1 HIS A 30 4.854 9.309 -1.778 1.00 0.00 H new ATOM 0 HE2 HIS A 30 3.956 8.049 -3.823 1.00 0.00 H new ATOM 446 N GLU A 31 -1.382 13.720 -2.268 1.00 0.00 N ATOM 447 CA GLU A 31 -2.098 14.878 -2.781 1.00 0.00 C ATOM 448 C GLU A 31 -1.127 15.819 -3.509 1.00 0.00 C ATOM 449 O GLU A 31 -0.445 15.416 -4.448 1.00 0.00 O ATOM 450 CB GLU A 31 -2.846 15.575 -1.632 1.00 0.00 C ATOM 451 CG GLU A 31 -3.854 14.652 -0.952 1.00 0.00 C ATOM 452 CD GLU A 31 -4.639 15.405 0.117 1.00 0.00 C ATOM 453 OE1 GLU A 31 -3.988 16.188 0.844 1.00 0.00 O ATOM 454 OE2 GLU A 31 -5.870 15.204 0.174 1.00 0.00 O ATOM 0 H GLU A 31 -1.043 13.834 -1.313 1.00 0.00 H new ATOM 0 HA GLU A 31 -2.843 14.563 -3.511 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -2.126 15.929 -0.894 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -3.364 16.453 -2.018 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -4.540 14.245 -1.695 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -3.334 13.807 -0.501 1.00 0.00 H new ATOM 461 N GLY A 32 -1.073 17.080 -3.068 1.00 0.00 N ATOM 462 CA GLY A 32 -0.446 18.193 -3.770 1.00 0.00 C ATOM 463 C GLY A 32 0.981 17.911 -4.234 1.00 0.00 C ATOM 464 O GLY A 32 1.341 18.246 -5.360 1.00 0.00 O ATOM 0 H GLY A 32 -1.483 17.359 -2.176 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.054 18.451 -4.637 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -0.438 19.064 -3.115 1.00 0.00 H new ATOM 468 N THR A 33 1.802 17.315 -3.366 1.00 0.00 N ATOM 469 CA THR A 33 3.130 16.846 -3.728 1.00 0.00 C ATOM 470 C THR A 33 3.405 15.551 -2.967 1.00 0.00 C ATOM 471 O THR A 33 3.066 15.460 -1.786 1.00 0.00 O ATOM 472 CB THR A 33 4.196 17.923 -3.452 1.00 0.00 C ATOM 473 OG1 THR A 33 5.490 17.456 -3.793 1.00 0.00 O ATOM 474 CG2 THR A 33 4.211 18.432 -2.005 1.00 0.00 C ATOM 0 H THR A 33 1.558 17.146 -2.390 1.00 0.00 H new ATOM 0 HA THR A 33 3.177 16.645 -4.798 1.00 0.00 H new ATOM 0 HB THR A 33 3.917 18.765 -4.085 1.00 0.00 H new ATOM 0 HG1 THR A 33 5.726 16.697 -3.219 1.00 0.00 H new ATOM 0 HG21 THR A 33 4.989 19.187 -1.893 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.243 18.870 -1.763 1.00 0.00 H new ATOM 0 HG23 THR A 33 4.412 17.601 -1.329 1.00 0.00 H new ATOM 482 N PRO A 34 4.021 14.551 -3.610 1.00 0.00 N ATOM 483 CA PRO A 34 4.663 13.452 -2.923 1.00 0.00 C ATOM 484 C PRO A 34 6.036 13.912 -2.419 1.00 0.00 C ATOM 485 O PRO A 34 6.361 15.099 -2.497 1.00 0.00 O ATOM 486 CB PRO A 34 4.768 12.359 -3.979 1.00 0.00 C ATOM 487 CG PRO A 34 5.013 13.150 -5.257 1.00 0.00 C ATOM 488 CD PRO A 34 4.253 14.458 -5.042 1.00 0.00 C ATOM 0 HA PRO A 34 4.120 13.095 -2.048 1.00 0.00 H new ATOM 0 HB2 PRO A 34 5.585 11.669 -3.767 1.00 0.00 H new ATOM 0 HB3 PRO A 34 3.856 11.765 -4.039 1.00 0.00 H new ATOM 0 HG2 PRO A 34 6.076 13.329 -5.416 1.00 0.00 H new ATOM 0 HG3 PRO A 34 4.645 12.615 -6.133 1.00 0.00 H new ATOM 0 HD2 PRO A 34 4.831 15.310 -5.400 1.00 0.00 H new ATOM 0 HD3 PRO A 34 3.312 14.458 -5.591 1.00 0.00 H new ATOM 496 N ALA A 35 6.835 12.961 -1.923 1.00 0.00 N ATOM 497 CA ALA A 35 8.187 13.165 -1.403 1.00 0.00 C ATOM 498 C ALA A 35 8.793 11.836 -0.942 1.00 0.00 C ATOM 499 O ALA A 35 9.990 11.621 -1.088 1.00 0.00 O ATOM 500 CB ALA A 35 8.175 14.142 -0.218 1.00 0.00 C ATOM 0 H ALA A 35 6.542 11.985 -1.872 1.00 0.00 H new ATOM 0 HA ALA A 35 8.790 13.582 -2.209 1.00 0.00 H new ATOM 0 HB1 ALA A 35 9.191 14.278 0.152 1.00 0.00 H new ATOM 0 HB2 ALA A 35 7.775 15.103 -0.543 1.00 0.00 H new ATOM 0 HB3 ALA A 35 7.550 13.740 0.579 1.00 0.00 H new ATOM 506 N LYS A 36 7.950 10.990 -0.342 1.00 0.00 N ATOM 507 CA LYS A 36 8.210 9.784 0.438 1.00 0.00 C ATOM 508 C LYS A 36 6.956 9.614 1.307 1.00 0.00 C ATOM 509 O LYS A 36 6.162 10.556 1.364 1.00 0.00 O ATOM 510 CB LYS A 36 9.503 9.870 1.277 1.00 0.00 C ATOM 511 CG LYS A 36 9.565 11.081 2.230 1.00 0.00 C ATOM 512 CD LYS A 36 9.748 10.694 3.710 1.00 0.00 C ATOM 513 CE LYS A 36 8.552 9.865 4.201 1.00 0.00 C ATOM 514 NZ LYS A 36 8.514 9.638 5.659 1.00 0.00 N ATOM 0 H LYS A 36 6.946 11.160 -0.402 1.00 0.00 H new ATOM 0 HA LYS A 36 8.386 8.922 -0.205 1.00 0.00 H new ATOM 0 HB2 LYS A 36 9.603 8.956 1.863 1.00 0.00 H new ATOM 0 HB3 LYS A 36 10.358 9.910 0.602 1.00 0.00 H new ATOM 0 HG2 LYS A 36 10.388 11.728 1.928 1.00 0.00 H new ATOM 0 HG3 LYS A 36 8.648 11.662 2.126 1.00 0.00 H new ATOM 0 HD2 LYS A 36 10.668 10.123 3.832 1.00 0.00 H new ATOM 0 HD3 LYS A 36 9.849 11.593 4.317 1.00 0.00 H new ATOM 0 HE2 LYS A 36 7.632 10.367 3.901 1.00 0.00 H new ATOM 0 HE3 LYS A 36 8.566 8.899 3.697 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 7.685 9.057 5.898 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 9.380 9.145 5.956 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 8.450 10.552 6.151 1.00 0.00 H new ATOM 528 N ILE A 37 6.757 8.482 1.992 1.00 0.00 N ATOM 529 CA ILE A 37 5.689 8.366 2.993 1.00 0.00 C ATOM 530 C ILE A 37 6.219 7.652 4.231 1.00 0.00 C ATOM 531 O ILE A 37 6.249 8.222 5.325 1.00 0.00 O ATOM 532 CB ILE A 37 4.418 7.675 2.452 1.00 0.00 C ATOM 533 CG1 ILE A 37 4.061 8.152 1.038 1.00 0.00 C ATOM 534 CG2 ILE A 37 3.260 7.933 3.427 1.00 0.00 C ATOM 535 CD1 ILE A 37 2.710 7.628 0.530 1.00 0.00 C ATOM 0 H ILE A 37 7.317 7.638 1.873 1.00 0.00 H new ATOM 0 HA ILE A 37 5.384 9.378 3.259 1.00 0.00 H new ATOM 0 HB ILE A 37 4.607 6.604 2.378 1.00 0.00 H new ATOM 0 HG12 ILE A 37 4.045 9.242 1.025 1.00 0.00 H new ATOM 0 HG13 ILE A 37 4.845 7.836 0.349 1.00 0.00 H new ATOM 0 HG21 ILE A 37 2.357 7.450 3.055 1.00 0.00 H new ATOM 0 HG22 ILE A 37 3.512 7.527 4.407 1.00 0.00 H new ATOM 0 HG23 ILE A 37 3.088 9.006 3.512 1.00 0.00 H new ATOM 0 HD11 ILE A 37 2.527 8.008 -0.475 1.00 0.00 H new ATOM 0 HD12 ILE A 37 2.727 6.538 0.509 1.00 0.00 H new ATOM 0 HD13 ILE A 37 1.915 7.966 1.195 1.00 0.00 H new ATOM 547 N ALA A 38 6.698 6.436 4.007 1.00 0.00 N ATOM 548 CA ALA A 38 7.182 5.464 4.972 1.00 0.00 C ATOM 549 C ALA A 38 5.981 4.784 5.614 1.00 0.00 C ATOM 550 O ALA A 38 5.604 5.079 6.744 1.00 0.00 O ATOM 551 CB ALA A 38 8.170 6.075 5.969 1.00 0.00 C ATOM 0 H ALA A 38 6.763 6.074 3.056 1.00 0.00 H new ATOM 0 HA ALA A 38 7.770 4.697 4.468 1.00 0.00 H new ATOM 0 HB1 ALA A 38 8.502 5.308 6.669 1.00 0.00 H new ATOM 0 HB2 ALA A 38 9.031 6.473 5.431 1.00 0.00 H new ATOM 0 HB3 ALA A 38 7.682 6.880 6.518 1.00 0.00 H new ATOM 557 N ILE A 39 5.351 3.898 4.840 1.00 0.00 N ATOM 558 CA ILE A 39 4.207 3.123 5.274 1.00 0.00 C ATOM 559 C ILE A 39 4.702 1.810 5.849 1.00 0.00 C ATOM 560 O ILE A 39 5.013 0.858 5.137 1.00 0.00 O ATOM 561 CB ILE A 39 3.227 2.935 4.120 1.00 0.00 C ATOM 562 CG1 ILE A 39 2.610 4.281 3.734 1.00 0.00 C ATOM 563 CG2 ILE A 39 2.146 1.926 4.505 1.00 0.00 C ATOM 564 CD1 ILE A 39 1.886 5.017 4.864 1.00 0.00 C ATOM 0 H ILE A 39 5.633 3.702 3.880 1.00 0.00 H new ATOM 0 HA ILE A 39 3.659 3.648 6.057 1.00 0.00 H new ATOM 0 HB ILE A 39 3.763 2.543 3.255 1.00 0.00 H new ATOM 0 HG12 ILE A 39 3.399 4.927 3.349 1.00 0.00 H new ATOM 0 HG13 ILE A 39 1.905 4.118 2.918 1.00 0.00 H new ATOM 0 HG21 ILE A 39 1.453 1.800 3.673 1.00 0.00 H new ATOM 0 HG22 ILE A 39 2.610 0.968 4.739 1.00 0.00 H new ATOM 0 HG23 ILE A 39 1.604 2.289 5.378 1.00 0.00 H new ATOM 0 HD11 ILE A 39 1.485 5.958 4.487 1.00 0.00 H new ATOM 0 HD12 ILE A 39 1.070 4.398 5.237 1.00 0.00 H new ATOM 0 HD13 ILE A 39 2.587 5.219 5.674 1.00 0.00 H new ATOM 576 N ASP A 40 4.754 1.816 7.168 1.00 0.00 N ATOM 577 CA ASP A 40 5.254 0.768 8.022 1.00 0.00 C ATOM 578 C ASP A 40 4.113 0.226 8.875 1.00 0.00 C ATOM 579 O ASP A 40 2.941 0.580 8.711 1.00 0.00 O ATOM 580 CB ASP A 40 6.352 1.363 8.916 1.00 0.00 C ATOM 581 CG ASP A 40 5.813 2.348 9.953 1.00 0.00 C ATOM 582 OD1 ASP A 40 4.834 3.054 9.613 1.00 0.00 O ATOM 583 OD2 ASP A 40 6.401 2.376 11.058 1.00 0.00 O ATOM 0 H ASP A 40 4.421 2.617 7.705 1.00 0.00 H new ATOM 0 HA ASP A 40 5.664 -0.050 7.430 1.00 0.00 H new ATOM 0 HB2 ASP A 40 6.873 0.554 9.428 1.00 0.00 H new ATOM 0 HB3 ASP A 40 7.087 1.869 8.290 1.00 0.00 H new ATOM 588 N LYS A 41 4.510 -0.643 9.799 1.00 0.00 N ATOM 589 CA LYS A 41 3.813 -1.147 10.943 1.00 0.00 C ATOM 590 C LYS A 41 2.948 -0.029 11.500 1.00 0.00 C ATOM 591 O LYS A 41 3.347 1.123 11.638 1.00 0.00 O ATOM 592 CB LYS A 41 4.836 -1.693 11.955 1.00 0.00 C ATOM 593 CG LYS A 41 5.985 -0.687 12.144 1.00 0.00 C ATOM 594 CD LYS A 41 6.928 -0.957 13.314 1.00 0.00 C ATOM 595 CE LYS A 41 7.967 0.177 13.278 1.00 0.00 C ATOM 596 NZ LYS A 41 9.000 0.039 14.321 1.00 0.00 N ATOM 0 H LYS A 41 5.443 -1.050 9.742 1.00 0.00 H new ATOM 0 HA LYS A 41 3.154 -1.977 10.688 1.00 0.00 H new ATOM 0 HB2 LYS A 41 4.348 -1.882 12.911 1.00 0.00 H new ATOM 0 HB3 LYS A 41 5.232 -2.646 11.605 1.00 0.00 H new ATOM 0 HG2 LYS A 41 6.574 -0.663 11.227 1.00 0.00 H new ATOM 0 HG3 LYS A 41 5.554 0.306 12.273 1.00 0.00 H new ATOM 0 HD2 LYS A 41 6.387 -0.963 14.260 1.00 0.00 H new ATOM 0 HD3 LYS A 41 7.407 -1.931 13.215 1.00 0.00 H new ATOM 0 HE2 LYS A 41 8.446 0.194 12.299 1.00 0.00 H new ATOM 0 HE3 LYS A 41 7.459 1.133 13.401 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 9.673 0.829 14.250 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 8.550 0.050 15.259 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 9.507 -0.860 14.191 1.00 0.00 H new ATOM 610 N LYS A 42 1.707 -0.390 11.751 1.00 0.00 N ATOM 611 CA LYS A 42 0.651 0.505 12.163 1.00 0.00 C ATOM 612 C LYS A 42 0.132 1.349 10.994 1.00 0.00 C ATOM 613 O LYS A 42 -1.071 1.355 10.753 1.00 0.00 O ATOM 614 CB LYS A 42 1.117 1.383 13.332 1.00 0.00 C ATOM 615 CG LYS A 42 -0.054 1.623 14.269 1.00 0.00 C ATOM 616 CD LYS A 42 0.324 2.736 15.256 1.00 0.00 C ATOM 617 CE LYS A 42 -0.781 2.980 16.292 1.00 0.00 C ATOM 618 NZ LYS A 42 -0.483 4.151 17.145 1.00 0.00 N ATOM 0 H LYS A 42 1.395 -1.358 11.669 1.00 0.00 H new ATOM 0 HA LYS A 42 -0.187 -0.101 12.508 1.00 0.00 H new ATOM 0 HB2 LYS A 42 1.933 0.896 13.866 1.00 0.00 H new ATOM 0 HB3 LYS A 42 1.502 2.332 12.960 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -0.940 1.907 13.701 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -0.300 0.708 14.808 1.00 0.00 H new ATOM 0 HD2 LYS A 42 1.249 2.469 15.767 1.00 0.00 H new ATOM 0 HD3 LYS A 42 0.518 3.658 14.707 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -1.731 3.135 15.781 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -0.896 2.094 16.917 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -1.252 4.284 17.833 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 0.411 3.993 17.652 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -0.398 5.001 16.551 1.00 0.00 H new ATOM 632 N SER A 43 1.000 2.073 10.284 1.00 0.00 N ATOM 633 CA SER A 43 0.587 3.024 9.260 1.00 0.00 C ATOM 634 C SER A 43 -0.175 2.298 8.140 1.00 0.00 C ATOM 635 O SER A 43 -1.356 2.548 7.903 1.00 0.00 O ATOM 636 CB SER A 43 1.829 3.784 8.772 1.00 0.00 C ATOM 637 OG SER A 43 1.454 4.912 8.012 1.00 0.00 O ATOM 0 H SER A 43 2.011 2.013 10.406 1.00 0.00 H new ATOM 0 HA SER A 43 -0.110 3.760 9.662 1.00 0.00 H new ATOM 0 HB2 SER A 43 2.429 4.097 9.626 1.00 0.00 H new ATOM 0 HB3 SER A 43 2.453 3.124 8.169 1.00 0.00 H new ATOM 0 HG SER A 43 2.242 5.471 7.846 1.00 0.00 H new ATOM 643 N ALA A 44 0.492 1.334 7.505 1.00 0.00 N ATOM 644 CA ALA A 44 -0.041 0.373 6.549 1.00 0.00 C ATOM 645 C ALA A 44 -1.406 -0.159 6.974 1.00 0.00 C ATOM 646 O ALA A 44 -2.381 -0.135 6.213 1.00 0.00 O ATOM 647 CB ALA A 44 0.962 -0.774 6.468 1.00 0.00 C ATOM 0 H ALA A 44 1.491 1.198 7.659 1.00 0.00 H new ATOM 0 HA ALA A 44 -0.182 0.856 5.582 1.00 0.00 H new ATOM 0 HB1 ALA A 44 0.603 -1.522 5.761 1.00 0.00 H new ATOM 0 HB2 ALA A 44 1.926 -0.391 6.134 1.00 0.00 H new ATOM 0 HB3 ALA A 44 1.074 -1.230 7.452 1.00 0.00 H new ATOM 653 N HIS A 45 -1.420 -0.650 8.214 1.00 0.00 N ATOM 654 CA HIS A 45 -2.543 -1.284 8.870 1.00 0.00 C ATOM 655 C HIS A 45 -3.629 -0.283 9.269 1.00 0.00 C ATOM 656 O HIS A 45 -4.746 -0.705 9.569 1.00 0.00 O ATOM 657 CB HIS A 45 -2.034 -2.050 10.092 1.00 0.00 C ATOM 658 CG HIS A 45 -1.562 -3.456 9.814 1.00 0.00 C ATOM 659 ND1 HIS A 45 -1.804 -4.510 10.657 1.00 0.00 N ATOM 660 CD2 HIS A 45 -0.799 -3.927 8.767 1.00 0.00 C ATOM 661 CE1 HIS A 45 -1.198 -5.583 10.140 1.00 0.00 C ATOM 662 NE2 HIS A 45 -0.573 -5.293 8.987 1.00 0.00 N ATOM 0 H HIS A 45 -0.596 -0.609 8.814 1.00 0.00 H new ATOM 0 HA HIS A 45 -3.008 -1.973 8.164 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -1.213 -1.489 10.537 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -2.831 -2.091 10.834 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -0.440 -3.348 7.929 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -1.209 -6.563 10.594 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -0.044 -5.933 8.395 1.00 0.00 H new ATOM 670 N LYS A 46 -3.346 1.021 9.276 1.00 0.00 N ATOM 671 CA LYS A 46 -4.378 2.024 9.465 1.00 0.00 C ATOM 672 C LYS A 46 -5.231 2.043 8.193 1.00 0.00 C ATOM 673 O LYS A 46 -6.044 1.140 7.993 1.00 0.00 O ATOM 674 CB LYS A 46 -3.768 3.371 9.865 1.00 0.00 C ATOM 675 CG LYS A 46 -4.884 4.352 10.245 1.00 0.00 C ATOM 676 CD LYS A 46 -4.252 5.709 10.535 1.00 0.00 C ATOM 677 CE LYS A 46 -5.294 6.800 10.828 1.00 0.00 C ATOM 678 NZ LYS A 46 -6.132 7.126 9.653 1.00 0.00 N ATOM 0 H LYS A 46 -2.407 1.401 9.152 1.00 0.00 H new ATOM 0 HA LYS A 46 -5.037 1.785 10.300 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -3.087 3.237 10.705 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -3.181 3.775 9.040 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -5.608 4.436 9.434 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -5.425 3.991 11.119 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -3.579 5.617 11.388 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -3.645 6.012 9.682 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -5.936 6.472 11.646 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -4.783 7.702 11.165 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -6.684 7.986 9.848 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -5.523 7.286 8.826 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -6.780 6.336 9.459 1.00 0.00 H new ATOM 692 N ASP A 47 -5.028 3.044 7.336 1.00 0.00 N ATOM 693 CA ASP A 47 -5.785 3.235 6.108 1.00 0.00 C ATOM 694 C ASP A 47 -4.899 3.109 4.875 1.00 0.00 C ATOM 695 O ASP A 47 -5.412 2.820 3.795 1.00 0.00 O ATOM 696 CB ASP A 47 -6.483 4.600 6.133 1.00 0.00 C ATOM 697 CG ASP A 47 -7.567 4.653 7.195 1.00 0.00 C ATOM 698 OD1 ASP A 47 -8.525 3.863 7.067 1.00 0.00 O ATOM 699 OD2 ASP A 47 -7.392 5.461 8.136 1.00 0.00 O ATOM 0 H ASP A 47 -4.315 3.759 7.484 1.00 0.00 H new ATOM 0 HA ASP A 47 -6.537 2.448 6.049 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -5.748 5.382 6.323 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -6.920 4.804 5.155 1.00 0.00 H new ATOM 704 N ALA A 48 -3.589 3.342 5.041 1.00 0.00 N ATOM 705 CA ALA A 48 -2.627 3.464 3.957 1.00 0.00 C ATOM 706 C ALA A 48 -2.807 2.341 2.937 1.00 0.00 C ATOM 707 O ALA A 48 -3.016 2.606 1.758 1.00 0.00 O ATOM 708 CB ALA A 48 -1.214 3.518 4.550 1.00 0.00 C ATOM 0 H ALA A 48 -3.166 3.453 5.963 1.00 0.00 H new ATOM 0 HA ALA A 48 -2.795 4.391 3.408 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -0.485 3.609 3.745 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -1.131 4.378 5.214 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -1.020 2.605 5.113 1.00 0.00 H new ATOM 714 N CYS A 49 -2.764 1.095 3.409 1.00 0.00 N ATOM 715 CA CYS A 49 -3.060 -0.098 2.635 1.00 0.00 C ATOM 716 C CYS A 49 -4.404 -0.676 3.098 1.00 0.00 C ATOM 717 O CYS A 49 -5.311 -0.930 2.300 1.00 0.00 O ATOM 718 CB CYS A 49 -1.934 -1.094 2.803 1.00 0.00 C ATOM 719 SG CYS A 49 -0.275 -0.341 2.909 1.00 0.00 S ATOM 0 H CYS A 49 -2.513 0.888 4.376 1.00 0.00 H new ATOM 0 HA CYS A 49 -3.141 0.142 1.575 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -2.113 -1.679 3.705 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -1.952 -1.790 1.964 1.00 0.00 H new ATOM 0 HG CYS A 49 0.617 -1.275 3.054 1.00 0.00 H new ATOM 724 N LYS A 50 -4.548 -0.898 4.411 1.00 0.00 N ATOM 725 CA LYS A 50 -5.589 -1.753 4.974 1.00 0.00 C ATOM 726 C LYS A 50 -6.971 -1.078 5.053 1.00 0.00 C ATOM 727 O LYS A 50 -7.723 -1.348 5.988 1.00 0.00 O ATOM 728 CB LYS A 50 -5.113 -2.235 6.354 1.00 0.00 C ATOM 729 CG LYS A 50 -5.898 -3.432 6.926 1.00 0.00 C ATOM 730 CD LYS A 50 -6.015 -3.401 8.460 1.00 0.00 C ATOM 731 CE LYS A 50 -7.194 -2.570 9.012 1.00 0.00 C ATOM 732 NZ LYS A 50 -7.190 -1.150 8.601 1.00 0.00 N ATOM 0 H LYS A 50 -3.937 -0.483 5.115 1.00 0.00 H new ATOM 0 HA LYS A 50 -5.738 -2.599 4.303 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -4.060 -2.509 6.285 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -5.181 -1.405 7.057 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -6.898 -3.444 6.492 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -5.408 -4.358 6.624 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -6.112 -4.425 8.822 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -5.087 -3.004 8.871 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -8.128 -3.027 8.685 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -7.179 -2.620 10.101 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -7.896 -0.626 9.156 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -6.248 -0.743 8.768 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -7.423 -1.081 7.590 1.00 0.00 H new ATOM 746 N THR A 51 -7.347 -0.277 4.061 1.00 0.00 N ATOM 747 CA THR A 51 -8.699 0.253 3.904 1.00 0.00 C ATOM 748 C THR A 51 -8.983 0.288 2.408 1.00 0.00 C ATOM 749 O THR A 51 -9.887 -0.389 1.929 1.00 0.00 O ATOM 750 CB THR A 51 -8.844 1.627 4.586 1.00 0.00 C ATOM 751 OG1 THR A 51 -8.775 1.450 5.988 1.00 0.00 O ATOM 752 CG2 THR A 51 -10.180 2.304 4.267 1.00 0.00 C ATOM 0 H THR A 51 -6.707 0.029 3.328 1.00 0.00 H new ATOM 0 HA THR A 51 -9.437 -0.379 4.398 1.00 0.00 H new ATOM 0 HB THR A 51 -8.040 2.260 4.211 1.00 0.00 H new ATOM 0 HG1 THR A 51 -8.664 2.321 6.423 1.00 0.00 H new ATOM 0 HG21 THR A 51 -10.229 3.268 4.773 1.00 0.00 H new ATOM 0 HG22 THR A 51 -10.264 2.454 3.191 1.00 0.00 H new ATOM 0 HG23 THR A 51 -10.999 1.672 4.610 1.00 0.00 H new ATOM 760 N CYS A 52 -8.149 1.018 1.671 1.00 0.00 N ATOM 761 CA CYS A 52 -8.216 1.174 0.224 1.00 0.00 C ATOM 762 C CYS A 52 -8.428 -0.165 -0.497 1.00 0.00 C ATOM 763 O CYS A 52 -9.256 -0.283 -1.399 1.00 0.00 O ATOM 764 CB CYS A 52 -6.936 1.843 -0.201 1.00 0.00 C ATOM 765 SG CYS A 52 -7.188 2.967 -1.595 1.00 0.00 S ATOM 0 H CYS A 52 -7.376 1.538 2.086 1.00 0.00 H new ATOM 0 HA CYS A 52 -9.078 1.782 -0.050 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -6.520 2.397 0.641 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -6.204 1.083 -0.476 1.00 0.00 H new ATOM 0 HG CYS A 52 -6.056 3.518 -1.919 1.00 0.00 H new ATOM 770 N HIS A 53 -7.699 -1.201 -0.075 1.00 0.00 N ATOM 771 CA HIS A 53 -7.782 -2.526 -0.675 1.00 0.00 C ATOM 772 C HIS A 53 -9.170 -3.171 -0.560 1.00 0.00 C ATOM 773 O HIS A 53 -9.520 -4.024 -1.383 1.00 0.00 O ATOM 774 CB HIS A 53 -6.733 -3.431 -0.018 1.00 0.00 C ATOM 775 CG HIS A 53 -5.351 -3.319 -0.596 1.00 0.00 C ATOM 776 ND1 HIS A 53 -4.361 -4.255 -0.432 1.00 0.00 N ATOM 777 CD2 HIS A 53 -4.911 -2.406 -1.514 1.00 0.00 C ATOM 778 CE1 HIS A 53 -3.366 -3.920 -1.269 1.00 0.00 C ATOM 779 NE2 HIS A 53 -3.646 -2.794 -1.942 1.00 0.00 N ATOM 0 H HIS A 53 -7.033 -1.140 0.696 1.00 0.00 H new ATOM 0 HA HIS A 53 -7.592 -2.408 -1.742 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -6.687 -3.196 1.045 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -7.064 -4.466 -0.102 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -5.453 -1.534 -1.849 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -2.454 -4.487 -1.386 1.00 0.00 H new ATOM 0 HE2 HIS A 53 -3.054 -2.321 -2.625 1.00 0.00 H new ATOM 787 N LYS A 54 -9.932 -2.824 0.485 1.00 0.00 N ATOM 788 CA LYS A 54 -11.185 -3.472 0.847 1.00 0.00 C ATOM 789 C LYS A 54 -12.285 -2.993 -0.100 1.00 0.00 C ATOM 790 O LYS A 54 -13.183 -2.244 0.271 1.00 0.00 O ATOM 791 CB LYS A 54 -11.529 -3.234 2.329 1.00 0.00 C ATOM 792 CG LYS A 54 -10.644 -4.049 3.285 1.00 0.00 C ATOM 793 CD LYS A 54 -9.231 -3.479 3.514 1.00 0.00 C ATOM 794 CE LYS A 54 -8.177 -4.594 3.477 1.00 0.00 C ATOM 795 NZ LYS A 54 -8.337 -5.526 4.609 1.00 0.00 N ATOM 0 H LYS A 54 -9.681 -2.063 1.115 1.00 0.00 H new ATOM 0 HA LYS A 54 -11.087 -4.552 0.735 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -11.421 -2.174 2.556 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -12.574 -3.492 2.500 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -11.149 -4.124 4.248 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -10.551 -5.062 2.894 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -9.006 -2.735 2.749 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -9.192 -2.968 4.476 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -8.258 -5.142 2.538 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -7.180 -4.155 3.504 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -8.014 -6.473 4.327 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -7.771 -5.193 5.416 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -9.339 -5.570 4.884 1.00 0.00 H new ATOM 809 N SER A 55 -12.169 -3.450 -1.343 1.00 0.00 N ATOM 810 CA SER A 55 -13.006 -3.117 -2.479 1.00 0.00 C ATOM 811 C SER A 55 -12.599 -4.023 -3.643 1.00 0.00 C ATOM 812 O SER A 55 -13.464 -4.574 -4.316 1.00 0.00 O ATOM 813 CB SER A 55 -12.863 -1.630 -2.844 1.00 0.00 C ATOM 814 OG SER A 55 -13.802 -1.265 -3.839 1.00 0.00 O ATOM 0 H SER A 55 -11.433 -4.110 -1.595 1.00 0.00 H new ATOM 0 HA SER A 55 -14.057 -3.280 -2.238 1.00 0.00 H new ATOM 0 HB2 SER A 55 -13.011 -1.017 -1.955 1.00 0.00 H new ATOM 0 HB3 SER A 55 -11.852 -1.434 -3.202 1.00 0.00 H new ATOM 0 HG SER A 55 -13.696 -0.315 -4.056 1.00 0.00 H new ATOM 820 N ASN A 56 -11.286 -4.174 -3.875 1.00 0.00 N ATOM 821 CA ASN A 56 -10.756 -5.042 -4.926 1.00 0.00 C ATOM 822 C ASN A 56 -10.238 -6.364 -4.344 1.00 0.00 C ATOM 823 O ASN A 56 -10.466 -7.422 -4.925 1.00 0.00 O ATOM 824 CB ASN A 56 -9.689 -4.310 -5.761 1.00 0.00 C ATOM 825 CG ASN A 56 -8.286 -4.461 -5.185 1.00 0.00 C ATOM 826 OD1 ASN A 56 -7.567 -5.381 -5.551 1.00 0.00 O ATOM 827 ND2 ASN A 56 -7.905 -3.600 -4.249 1.00 0.00 N ATOM 0 H ASN A 56 -10.565 -3.695 -3.336 1.00 0.00 H new ATOM 0 HA ASN A 56 -11.571 -5.295 -5.604 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -9.703 -4.697 -6.780 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -9.942 -3.251 -5.819 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -6.988 -3.694 -3.812 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -8.529 -2.844 -3.967 1.00 0.00 H new ATOM 834 N ASN A 57 -9.528 -6.322 -3.209 1.00 0.00 N ATOM 835 CA ASN A 57 -8.803 -7.496 -2.732 1.00 0.00 C ATOM 836 C ASN A 57 -9.750 -8.487 -2.064 1.00 0.00 C ATOM 837 O ASN A 57 -10.240 -8.232 -0.966 1.00 0.00 O ATOM 838 CB ASN A 57 -7.680 -7.102 -1.770 1.00 0.00 C ATOM 839 CG ASN A 57 -6.524 -6.436 -2.508 1.00 0.00 C ATOM 840 OD1 ASN A 57 -6.472 -5.213 -2.585 1.00 0.00 O ATOM 841 ND2 ASN A 57 -5.603 -7.233 -3.034 1.00 0.00 N ATOM 0 H ASN A 57 -9.443 -5.498 -2.614 1.00 0.00 H new ATOM 0 HA ASN A 57 -8.353 -7.979 -3.600 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -8.070 -6.422 -1.012 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -7.318 -7.988 -1.248 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -4.806 -6.834 -3.530 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -5.692 -8.245 -2.943 1.00 0.00 H new ATOM 848 N GLY A 58 -9.962 -9.636 -2.714 1.00 0.00 N ATOM 849 CA GLY A 58 -10.671 -10.785 -2.166 1.00 0.00 C ATOM 850 C GLY A 58 -10.267 -11.106 -0.721 1.00 0.00 C ATOM 851 O GLY A 58 -11.116 -11.059 0.168 1.00 0.00 O ATOM 0 H GLY A 58 -9.632 -9.792 -3.667 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -11.744 -10.595 -2.204 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -10.479 -11.656 -2.793 1.00 0.00 H new ATOM 855 N PRO A 59 -8.998 -11.463 -0.453 1.00 0.00 N ATOM 856 CA PRO A 59 -8.531 -11.685 0.906 1.00 0.00 C ATOM 857 C PRO A 59 -8.503 -10.351 1.656 1.00 0.00 C ATOM 858 O PRO A 59 -7.786 -9.424 1.287 1.00 0.00 O ATOM 859 CB PRO A 59 -7.145 -12.322 0.773 1.00 0.00 C ATOM 860 CG PRO A 59 -6.651 -11.806 -0.578 1.00 0.00 C ATOM 861 CD PRO A 59 -7.930 -11.701 -1.410 1.00 0.00 C ATOM 0 HA PRO A 59 -9.183 -12.343 1.481 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -6.484 -12.020 1.585 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -7.199 -13.410 0.793 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -6.155 -10.840 -0.482 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -5.933 -12.490 -1.031 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -7.862 -10.888 -2.133 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -8.107 -12.616 -1.975 1.00 0.00 H new ATOM 869 N THR A 60 -9.305 -10.258 2.715 1.00 0.00 N ATOM 870 CA THR A 60 -9.580 -9.037 3.444 1.00 0.00 C ATOM 871 C THR A 60 -8.619 -8.973 4.623 1.00 0.00 C ATOM 872 O THR A 60 -7.805 -8.056 4.714 1.00 0.00 O ATOM 873 CB THR A 60 -11.037 -9.122 3.922 1.00 0.00 C ATOM 874 OG1 THR A 60 -11.270 -10.450 4.374 1.00 0.00 O ATOM 875 CG2 THR A 60 -12.003 -8.789 2.783 1.00 0.00 C ATOM 0 H THR A 60 -9.796 -11.066 3.098 1.00 0.00 H new ATOM 0 HA THR A 60 -9.447 -8.142 2.836 1.00 0.00 H new ATOM 0 HB THR A 60 -11.204 -8.403 4.724 1.00 0.00 H new ATOM 0 HG1 THR A 60 -12.195 -10.531 4.687 1.00 0.00 H new ATOM 0 HG21 THR A 60 -13.029 -8.856 3.145 1.00 0.00 H new ATOM 0 HG22 THR A 60 -11.809 -7.778 2.426 1.00 0.00 H new ATOM 0 HG23 THR A 60 -11.860 -9.496 1.966 1.00 0.00 H new ATOM 883 N LYS A 61 -8.777 -9.955 5.511 1.00 0.00 N ATOM 884 CA LYS A 61 -7.964 -10.286 6.671 1.00 0.00 C ATOM 885 C LYS A 61 -6.457 -10.108 6.419 1.00 0.00 C ATOM 886 O LYS A 61 -5.937 -8.995 6.498 1.00 0.00 O ATOM 887 CB LYS A 61 -8.330 -11.724 7.101 1.00 0.00 C ATOM 888 CG LYS A 61 -8.485 -12.688 5.902 1.00 0.00 C ATOM 889 CD LYS A 61 -7.939 -14.089 6.210 1.00 0.00 C ATOM 890 CE LYS A 61 -7.912 -14.921 4.917 1.00 0.00 C ATOM 891 NZ LYS A 61 -7.339 -16.268 5.125 1.00 0.00 N ATOM 0 H LYS A 61 -9.560 -10.602 5.422 1.00 0.00 H new ATOM 0 HA LYS A 61 -8.182 -9.589 7.481 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -7.559 -12.105 7.770 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -9.261 -11.703 7.667 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -9.538 -12.762 5.631 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -7.962 -12.278 5.038 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -6.936 -14.016 6.630 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -8.563 -14.578 6.958 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -8.926 -15.017 4.529 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -7.329 -14.394 4.161 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -7.343 -16.790 4.225 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -6.362 -16.180 5.470 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -7.909 -16.783 5.826 1.00 0.00 H new ATOM 905 N CYS A 62 -5.759 -11.210 6.133 1.00 0.00 N ATOM 906 CA CYS A 62 -4.342 -11.264 5.811 1.00 0.00 C ATOM 907 C CYS A 62 -4.199 -12.036 4.506 1.00 0.00 C ATOM 908 O CYS A 62 -5.190 -12.555 3.987 1.00 0.00 O ATOM 909 CB CYS A 62 -3.498 -11.913 6.891 1.00 0.00 C ATOM 910 SG CYS A 62 -4.090 -11.757 8.602 1.00 0.00 S ATOM 0 H CYS A 62 -6.195 -12.132 6.121 1.00 0.00 H new ATOM 0 HA CYS A 62 -3.973 -10.242 5.724 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -3.407 -12.974 6.659 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -2.495 -11.489 6.839 1.00 0.00 H new ATOM 0 HG CYS A 62 -3.265 -12.363 9.404 1.00 0.00 H new ATOM 915 N GLY A 63 -2.973 -12.102 3.983 1.00 0.00 N ATOM 916 CA GLY A 63 -2.661 -12.758 2.718 1.00 0.00 C ATOM 917 C GLY A 63 -2.577 -11.730 1.593 1.00 0.00 C ATOM 918 O GLY A 63 -1.749 -11.856 0.699 1.00 0.00 O ATOM 0 H GLY A 63 -2.157 -11.693 4.437 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -1.715 -13.293 2.802 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -3.427 -13.499 2.486 1.00 0.00 H new ATOM 922 N GLY A 64 -3.416 -10.691 1.669 1.00 0.00 N ATOM 923 CA GLY A 64 -3.471 -9.591 0.716 1.00 0.00 C ATOM 924 C GLY A 64 -2.099 -9.042 0.317 1.00 0.00 C ATOM 925 O GLY A 64 -1.862 -8.751 -0.850 1.00 0.00 O ATOM 0 H GLY A 64 -4.096 -10.595 2.423 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -3.991 -9.927 -0.181 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -4.064 -8.783 1.144 1.00 0.00 H new ATOM 929 N CYS A 65 -1.221 -8.840 1.305 1.00 0.00 N ATOM 930 CA CYS A 65 0.001 -8.057 1.141 1.00 0.00 C ATOM 931 C CYS A 65 1.225 -8.887 1.537 1.00 0.00 C ATOM 932 O CYS A 65 2.194 -8.967 0.789 1.00 0.00 O ATOM 933 CB CYS A 65 -0.119 -6.792 1.953 1.00 0.00 C ATOM 934 SG CYS A 65 -1.743 -6.004 1.655 1.00 0.00 S ATOM 0 H CYS A 65 -1.342 -9.218 2.244 1.00 0.00 H new ATOM 0 HA CYS A 65 0.135 -7.782 0.095 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -0.006 -7.019 3.013 1.00 0.00 H new ATOM 0 HB3 CYS A 65 0.682 -6.103 1.687 1.00 0.00 H new ATOM 0 HG CYS A 65 -1.834 -4.917 2.362 1.00 0.00 H new ATOM 939 N HIS A 66 1.195 -9.507 2.720 1.00 0.00 N ATOM 940 CA HIS A 66 2.286 -10.349 3.189 1.00 0.00 C ATOM 941 C HIS A 66 2.346 -11.645 2.383 1.00 0.00 C ATOM 942 O HIS A 66 1.532 -12.540 2.603 1.00 0.00 O ATOM 943 CB HIS A 66 2.110 -10.680 4.673 1.00 0.00 C ATOM 944 CG HIS A 66 2.186 -9.471 5.552 1.00 0.00 C ATOM 945 ND1 HIS A 66 3.297 -8.687 5.743 1.00 0.00 N ATOM 946 CD2 HIS A 66 1.149 -8.913 6.246 1.00 0.00 C ATOM 947 CE1 HIS A 66 2.927 -7.689 6.571 1.00 0.00 C ATOM 948 NE2 HIS A 66 1.623 -7.780 6.889 1.00 0.00 N ATOM 0 H HIS A 66 0.415 -9.437 3.373 1.00 0.00 H new ATOM 0 HA HIS A 66 3.218 -9.800 3.054 1.00 0.00 H new ATOM 0 HB2 HIS A 66 1.147 -11.169 4.819 1.00 0.00 H new ATOM 0 HB3 HIS A 66 2.878 -11.392 4.975 1.00 0.00 H new ATOM 0 HD1 HIS A 66 4.222 -8.831 5.338 1.00 0.00 H new ATOM 0 HD2 HIS A 66 0.137 -9.289 6.286 1.00 0.00 H new ATOM 0 HE1 HIS A 66 3.591 -6.917 6.932 1.00 0.00 H new ATOM 956 N ILE A 67 3.346 -11.772 1.511 1.00 0.00 N ATOM 957 CA ILE A 67 3.627 -13.007 0.801 1.00 0.00 C ATOM 958 C ILE A 67 4.299 -13.967 1.786 1.00 0.00 C ATOM 959 O ILE A 67 5.526 -14.068 1.822 1.00 0.00 O ATOM 960 CB ILE A 67 4.498 -12.745 -0.446 1.00 0.00 C ATOM 961 CG1 ILE A 67 3.928 -11.626 -1.340 1.00 0.00 C ATOM 962 CG2 ILE A 67 4.607 -14.033 -1.277 1.00 0.00 C ATOM 963 CD1 ILE A 67 4.616 -10.281 -1.087 1.00 0.00 C ATOM 0 H ILE A 67 3.985 -11.012 1.280 1.00 0.00 H new ATOM 0 HA ILE A 67 2.705 -13.455 0.431 1.00 0.00 H new ATOM 0 HB ILE A 67 5.478 -12.425 -0.091 1.00 0.00 H new ATOM 0 HG12 ILE A 67 4.048 -11.903 -2.387 1.00 0.00 H new ATOM 0 HG13 ILE A 67 2.858 -11.526 -1.157 1.00 0.00 H new ATOM 0 HG21 ILE A 67 5.222 -13.847 -2.157 1.00 0.00 H new ATOM 0 HG22 ILE A 67 5.064 -14.817 -0.674 1.00 0.00 H new ATOM 0 HG23 ILE A 67 3.612 -14.349 -1.590 1.00 0.00 H new ATOM 0 HD11 ILE A 67 4.183 -9.522 -1.739 1.00 0.00 H new ATOM 0 HD12 ILE A 67 4.474 -9.990 -0.046 1.00 0.00 H new ATOM 0 HD13 ILE A 67 5.682 -10.373 -1.296 1.00 0.00 H new ATOM 975 N LYS A 68 3.504 -14.652 2.608 1.00 0.00 N ATOM 976 CA LYS A 68 3.993 -15.667 3.526 1.00 0.00 C ATOM 977 C LYS A 68 2.906 -16.713 3.764 1.00 0.00 C ATOM 978 O LYS A 68 1.731 -16.376 3.511 1.00 0.00 O ATOM 979 CB LYS A 68 4.450 -15.001 4.830 1.00 0.00 C ATOM 980 CG LYS A 68 5.122 -15.952 5.833 1.00 0.00 C ATOM 981 CD LYS A 68 6.487 -16.498 5.366 1.00 0.00 C ATOM 982 CE LYS A 68 6.476 -17.844 4.614 1.00 0.00 C ATOM 983 NZ LYS A 68 5.513 -18.809 5.183 1.00 0.00 N ATOM 984 OXT LYS A 68 3.282 -17.825 4.207 1.00 0.00 O ATOM 0 H LYS A 68 2.494 -14.513 2.652 1.00 0.00 H new ATOM 0 HA LYS A 68 4.853 -16.180 3.097 1.00 0.00 H new ATOM 0 HB2 LYS A 68 5.146 -14.198 4.588 1.00 0.00 H new ATOM 0 HB3 LYS A 68 3.586 -14.540 5.309 1.00 0.00 H new ATOM 0 HG2 LYS A 68 5.257 -15.428 6.779 1.00 0.00 H new ATOM 0 HG3 LYS A 68 4.454 -16.791 6.025 1.00 0.00 H new ATOM 0 HD2 LYS A 68 6.949 -15.751 4.720 1.00 0.00 H new ATOM 0 HD3 LYS A 68 7.129 -16.603 6.241 1.00 0.00 H new ATOM 0 HE2 LYS A 68 6.231 -17.668 3.567 1.00 0.00 H new ATOM 0 HE3 LYS A 68 7.476 -18.277 4.639 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 5.817 -19.777 4.957 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 5.472 -18.691 6.215 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 4.570 -18.639 4.778 1.00 0.00 H new