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 HD1:sc= -0.16 K(o=-0.16,f=-1.6) USER MOD Set 1.2: A 53 HIS : no HE2:sc=-0.00299 X(o=-0.16,f=-0.26) USER MOD Set 2.1: A 8 ASN : amide:sc= 1.79 K(o=-3.2,f=-8.6!) USER MOD Set 2.2: A 45 HIS : no HD1:sc= -2.04 K(o=-3.2,f=-2.6) USER MOD Set 2.3: A 50 LYS NZ :NH3+ -122:sc= -2.89 (180deg=0) USER MOD Set 2.4: A 66 HIS : no HE2:sc= -0.0909 K(o=-3.2,f=-9.3!) USER MOD Set 3.1: A 17 HIS : no HD1:sc= -0.162 X(o=-1.3,f=-1.2) USER MOD Set 3.2: A 30 HIS : no HE2:sc= -1.18 K(o=-1.3,f=-4.8!) USER MOD Set 4.1: A 5 THR OG1 : rot 0:sc= 1.55 USER MOD Set 4.2: A 14 THR OG1 : rot -28:sc= 0.88 USER MOD Single : A 6 TYR OH : rot 105:sc= 0.959 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ -129:sc= 0.749 (180deg=-2.31!) USER MOD Single : A 12 ASN : amide:sc= -1.35 K(o=-1.3,f=-0.44) USER MOD Single : A 18 LYS NZ :NH3+ -169:sc= 0.332 (180deg=-0.613) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 CYS SG : rot 20:sc= 0.829 USER MOD Single : A 29 CYS SG : rot 180:sc= -0.109 USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.0174 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+ -161:sc= 0.799 (180deg=-1.7!) USER MOD Single : A 43 SER OG : rot -86:sc= 1.16 USER MOD Single : A 46 LYS NZ :NH3+ -175:sc= 0.933 (180deg=0.826!) USER MOD Single : A 49 CYS SG : rot 180:sc= -0.422 USER MOD Single : A 51 THR OG1 : rot -160:sc= -0.734 USER MOD Single : A 52 CYS SG : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0143) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 56 ASN : amide:sc= 1.04 K(o=1,f=0) USER MOD Single : A 57 ASN : amide:sc= -0.025 X(o=-0.025,f=-0.025) USER MOD Single : A 60 THR OG1 : rot 180:sc= 0 USER MOD Single : A 61 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0211) USER MOD Single : A 62 CYS SG : rot 180:sc= 0 USER MOD Single : A 65 CYS SG : rot 180:sc= -0.164 USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 13 N ASP A 2 9.678 1.529 -9.940 1.00 0.00 N ATOM 14 CA ASP A 2 8.384 1.072 -10.419 1.00 0.00 C ATOM 15 C ASP A 2 7.664 0.218 -9.382 1.00 0.00 C ATOM 16 O ASP A 2 6.437 0.192 -9.341 1.00 0.00 O ATOM 17 CB ASP A 2 8.600 0.234 -11.685 1.00 0.00 C ATOM 18 CG ASP A 2 9.328 1.021 -12.758 1.00 0.00 C ATOM 19 OD1 ASP A 2 10.503 1.349 -12.474 1.00 0.00 O ATOM 20 OD2 ASP A 2 8.694 1.286 -13.801 1.00 0.00 O ATOM 0 HA ASP A 2 7.767 1.947 -10.623 1.00 0.00 H new ATOM 0 HB2 ASP A 2 9.172 -0.660 -11.437 1.00 0.00 H new ATOM 0 HB3 ASP A 2 7.636 -0.101 -12.069 1.00 0.00 H new ATOM 25 N VAL A 3 8.442 -0.488 -8.564 1.00 0.00 N ATOM 26 CA VAL A 3 8.008 -1.252 -7.410 1.00 0.00 C ATOM 27 C VAL A 3 8.848 -0.784 -6.220 1.00 0.00 C ATOM 28 O VAL A 3 9.962 -0.279 -6.426 1.00 0.00 O ATOM 29 CB VAL A 3 8.165 -2.754 -7.730 1.00 0.00 C ATOM 30 CG1 VAL A 3 9.613 -3.138 -8.073 1.00 0.00 C ATOM 31 CG2 VAL A 3 7.667 -3.667 -6.604 1.00 0.00 C ATOM 0 H VAL A 3 9.451 -0.541 -8.703 1.00 0.00 H new ATOM 0 HA VAL A 3 6.958 -1.097 -7.161 1.00 0.00 H new ATOM 0 HB VAL A 3 7.536 -2.909 -8.607 1.00 0.00 H new ATOM 0 HG11 VAL A 3 9.665 -4.205 -8.289 1.00 0.00 H new ATOM 0 HG12 VAL A 3 9.942 -2.574 -8.946 1.00 0.00 H new ATOM 0 HG13 VAL A 3 10.261 -2.907 -7.227 1.00 0.00 H new ATOM 0 HG21 VAL A 3 7.806 -4.709 -6.892 1.00 0.00 H new ATOM 0 HG22 VAL A 3 8.232 -3.464 -5.694 1.00 0.00 H new ATOM 0 HG23 VAL A 3 6.609 -3.478 -6.424 1.00 0.00 H new ATOM 41 N VAL A 4 8.328 -0.940 -5.000 1.00 0.00 N ATOM 42 CA VAL A 4 9.104 -0.865 -3.773 1.00 0.00 C ATOM 43 C VAL A 4 8.808 -2.138 -2.993 1.00 0.00 C ATOM 44 O VAL A 4 7.805 -2.815 -3.237 1.00 0.00 O ATOM 45 CB VAL A 4 8.720 0.390 -2.967 1.00 0.00 C ATOM 46 CG1 VAL A 4 9.326 0.398 -1.550 1.00 0.00 C ATOM 47 CG2 VAL A 4 9.194 1.645 -3.704 1.00 0.00 C ATOM 0 H VAL A 4 7.338 -1.125 -4.841 1.00 0.00 H new ATOM 0 HA VAL A 4 10.171 -0.785 -3.982 1.00 0.00 H new ATOM 0 HB VAL A 4 7.634 0.378 -2.870 1.00 0.00 H new ATOM 0 HG11 VAL A 4 9.021 1.306 -1.029 1.00 0.00 H new ATOM 0 HG12 VAL A 4 8.972 -0.473 -0.998 1.00 0.00 H new ATOM 0 HG13 VAL A 4 10.413 0.367 -1.619 1.00 0.00 H new ATOM 0 HG21 VAL A 4 8.920 2.530 -3.129 1.00 0.00 H new ATOM 0 HG22 VAL A 4 10.277 1.610 -3.822 1.00 0.00 H new ATOM 0 HG23 VAL A 4 8.723 1.690 -4.686 1.00 0.00 H new ATOM 57 N THR A 5 9.669 -2.455 -2.029 1.00 0.00 N ATOM 58 CA THR A 5 9.297 -3.385 -0.995 1.00 0.00 C ATOM 59 C THR A 5 9.789 -2.884 0.361 1.00 0.00 C ATOM 60 O THR A 5 10.921 -2.417 0.472 1.00 0.00 O ATOM 61 CB THR A 5 9.801 -4.788 -1.378 1.00 0.00 C ATOM 62 OG1 THR A 5 9.225 -5.750 -0.532 1.00 0.00 O ATOM 63 CG2 THR A 5 11.324 -4.935 -1.334 1.00 0.00 C ATOM 0 H THR A 5 10.615 -2.081 -1.952 1.00 0.00 H new ATOM 0 HA THR A 5 8.214 -3.460 -0.901 1.00 0.00 H new ATOM 0 HB THR A 5 9.498 -4.942 -2.414 1.00 0.00 H new ATOM 0 HG1 THR A 5 8.630 -5.308 0.109 1.00 0.00 H new ATOM 0 HG21 THR A 5 11.600 -5.951 -1.616 1.00 0.00 H new ATOM 0 HG22 THR A 5 11.778 -4.229 -2.030 1.00 0.00 H new ATOM 0 HG23 THR A 5 11.680 -4.730 -0.325 1.00 0.00 H new ATOM 71 N TYR A 6 8.929 -2.981 1.378 1.00 0.00 N ATOM 72 CA TYR A 6 9.345 -2.884 2.764 1.00 0.00 C ATOM 73 C TYR A 6 9.755 -4.289 3.182 1.00 0.00 C ATOM 74 O TYR A 6 8.903 -5.128 3.491 1.00 0.00 O ATOM 75 CB TYR A 6 8.220 -2.370 3.672 1.00 0.00 C ATOM 76 CG TYR A 6 7.558 -1.088 3.225 1.00 0.00 C ATOM 77 CD1 TYR A 6 8.285 0.115 3.200 1.00 0.00 C ATOM 78 CD2 TYR A 6 6.203 -1.099 2.852 1.00 0.00 C ATOM 79 CE1 TYR A 6 7.641 1.314 2.843 1.00 0.00 C ATOM 80 CE2 TYR A 6 5.567 0.094 2.477 1.00 0.00 C ATOM 81 CZ TYR A 6 6.272 1.307 2.532 1.00 0.00 C ATOM 82 OH TYR A 6 5.655 2.461 2.162 1.00 0.00 O ATOM 0 H TYR A 6 7.927 -3.129 1.255 1.00 0.00 H new ATOM 0 HA TYR A 6 10.163 -2.170 2.861 1.00 0.00 H new ATOM 0 HB2 TYR A 6 7.457 -3.145 3.750 1.00 0.00 H new ATOM 0 HB3 TYR A 6 8.625 -2.220 4.673 1.00 0.00 H new ATOM 0 HD1 TYR A 6 9.335 0.119 3.454 1.00 0.00 H new ATOM 0 HD2 TYR A 6 5.651 -2.027 2.854 1.00 0.00 H new ATOM 0 HE1 TYR A 6 8.199 2.238 2.808 1.00 0.00 H new ATOM 0 HE2 TYR A 6 4.539 0.079 2.147 1.00 0.00 H new ATOM 0 HH TYR A 6 5.496 2.451 1.195 1.00 0.00 H new ATOM 92 N GLU A 7 11.055 -4.566 3.176 1.00 0.00 N ATOM 93 CA GLU A 7 11.528 -5.756 3.847 1.00 0.00 C ATOM 94 C GLU A 7 11.194 -5.604 5.335 1.00 0.00 C ATOM 95 O GLU A 7 11.341 -4.523 5.902 1.00 0.00 O ATOM 96 CB GLU A 7 13.020 -5.950 3.613 1.00 0.00 C ATOM 97 CG GLU A 7 13.422 -7.406 3.853 1.00 0.00 C ATOM 98 CD GLU A 7 14.927 -7.596 3.984 1.00 0.00 C ATOM 99 OE1 GLU A 7 15.662 -6.762 3.416 1.00 0.00 O ATOM 100 OE2 GLU A 7 15.304 -8.583 4.651 1.00 0.00 O ATOM 0 H GLU A 7 11.774 -3.999 2.727 1.00 0.00 H new ATOM 0 HA GLU A 7 11.041 -6.647 3.451 1.00 0.00 H new ATOM 0 HB2 GLU A 7 13.273 -5.661 2.593 1.00 0.00 H new ATOM 0 HB3 GLU A 7 13.585 -5.297 4.279 1.00 0.00 H new ATOM 0 HG2 GLU A 7 12.936 -7.766 4.760 1.00 0.00 H new ATOM 0 HG3 GLU A 7 13.055 -8.019 3.030 1.00 0.00 H new ATOM 107 N ASN A 8 10.697 -6.674 5.943 1.00 0.00 N ATOM 108 CA ASN A 8 10.242 -6.735 7.319 1.00 0.00 C ATOM 109 C ASN A 8 10.325 -8.207 7.713 1.00 0.00 C ATOM 110 O ASN A 8 10.581 -9.052 6.850 1.00 0.00 O ATOM 111 CB ASN A 8 8.820 -6.177 7.444 1.00 0.00 C ATOM 112 CG ASN A 8 7.836 -7.041 6.673 1.00 0.00 C ATOM 113 OD1 ASN A 8 7.253 -7.982 7.203 1.00 0.00 O ATOM 114 ND2 ASN A 8 7.683 -6.775 5.383 1.00 0.00 N ATOM 0 H ASN A 8 10.597 -7.567 5.461 1.00 0.00 H new ATOM 0 HA ASN A 8 10.853 -6.125 7.984 1.00 0.00 H new ATOM 0 HB2 ASN A 8 8.531 -6.136 8.494 1.00 0.00 H new ATOM 0 HB3 ASN A 8 8.790 -5.156 7.065 1.00 0.00 H new ATOM 0 HD21 ASN A 8 7.071 -7.357 4.811 1.00 0.00 H new ATOM 0 HD22 ASN A 8 8.177 -5.988 4.962 1.00 0.00 H new ATOM 121 N LYS A 9 10.169 -8.519 8.998 1.00 0.00 N ATOM 122 CA LYS A 9 10.548 -9.809 9.540 1.00 0.00 C ATOM 123 C LYS A 9 9.417 -10.814 9.363 1.00 0.00 C ATOM 124 O LYS A 9 9.680 -11.972 9.036 1.00 0.00 O ATOM 125 CB LYS A 9 10.970 -9.634 11.002 1.00 0.00 C ATOM 126 CG LYS A 9 11.626 -10.911 11.551 1.00 0.00 C ATOM 127 CD LYS A 9 12.570 -10.613 12.724 1.00 0.00 C ATOM 128 CE LYS A 9 13.893 -9.999 12.231 1.00 0.00 C ATOM 129 NZ LYS A 9 14.836 -9.735 13.337 1.00 0.00 N ATOM 0 H LYS A 9 9.775 -7.879 9.688 1.00 0.00 H new ATOM 0 HA LYS A 9 11.402 -10.213 8.996 1.00 0.00 H new ATOM 0 HB2 LYS A 9 11.667 -8.800 11.084 1.00 0.00 H new ATOM 0 HB3 LYS A 9 10.099 -9.381 11.606 1.00 0.00 H new ATOM 0 HG2 LYS A 9 10.851 -11.606 11.876 1.00 0.00 H new ATOM 0 HG3 LYS A 9 12.182 -11.404 10.754 1.00 0.00 H new ATOM 0 HD2 LYS A 9 12.085 -9.928 13.420 1.00 0.00 H new ATOM 0 HD3 LYS A 9 12.775 -11.533 13.272 1.00 0.00 H new ATOM 0 HE2 LYS A 9 14.359 -10.674 11.513 1.00 0.00 H new ATOM 0 HE3 LYS A 9 13.685 -9.068 11.704 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 15.711 -9.322 12.956 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 14.404 -9.070 14.010 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 15.057 -10.626 13.825 1.00 0.00 H new ATOM 143 N LYS A 10 8.167 -10.385 9.564 1.00 0.00 N ATOM 144 CA LYS A 10 7.013 -11.238 9.318 1.00 0.00 C ATOM 145 C LYS A 10 7.036 -11.707 7.865 1.00 0.00 C ATOM 146 O LYS A 10 6.816 -12.886 7.592 1.00 0.00 O ATOM 147 CB LYS A 10 5.704 -10.557 9.760 1.00 0.00 C ATOM 148 CG LYS A 10 4.779 -10.002 8.663 1.00 0.00 C ATOM 149 CD LYS A 10 4.053 -11.044 7.782 1.00 0.00 C ATOM 150 CE LYS A 10 3.721 -12.378 8.470 1.00 0.00 C ATOM 151 NZ LYS A 10 3.047 -13.321 7.550 1.00 0.00 N ATOM 0 H LYS A 10 7.934 -9.449 9.897 1.00 0.00 H new ATOM 0 HA LYS A 10 7.065 -12.135 9.935 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.133 -11.277 10.347 1.00 0.00 H new ATOM 0 HB3 LYS A 10 5.963 -9.735 10.428 1.00 0.00 H new ATOM 0 HG2 LYS A 10 4.026 -9.372 9.138 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.370 -9.357 8.012 1.00 0.00 H new ATOM 0 HD2 LYS A 10 3.125 -10.603 7.418 1.00 0.00 H new ATOM 0 HD3 LYS A 10 4.672 -11.250 6.909 1.00 0.00 H new ATOM 0 HE2 LYS A 10 4.639 -12.831 8.846 1.00 0.00 H new ATOM 0 HE3 LYS A 10 3.081 -12.192 9.332 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 2.181 -13.683 7.998 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 2.801 -12.829 6.668 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 3.685 -14.114 7.337 1.00 0.00 H new ATOM 165 N GLY A 11 7.288 -10.793 6.925 1.00 0.00 N ATOM 166 CA GLY A 11 7.268 -11.132 5.516 1.00 0.00 C ATOM 167 C GLY A 11 7.360 -9.899 4.634 1.00 0.00 C ATOM 168 O GLY A 11 6.419 -9.107 4.603 1.00 0.00 O ATOM 0 H GLY A 11 7.507 -9.816 7.122 1.00 0.00 H new ATOM 0 HA2 GLY A 11 8.099 -11.801 5.292 1.00 0.00 H new ATOM 0 HA3 GLY A 11 6.351 -11.675 5.286 1.00 0.00 H new ATOM 172 N ASN A 12 8.479 -9.763 3.917 1.00 0.00 N ATOM 173 CA ASN A 12 8.748 -8.781 2.858 1.00 0.00 C ATOM 174 C ASN A 12 7.439 -8.328 2.195 1.00 0.00 C ATOM 175 O ASN A 12 6.743 -9.141 1.582 1.00 0.00 O ATOM 176 CB ASN A 12 9.672 -9.397 1.788 1.00 0.00 C ATOM 177 CG ASN A 12 10.817 -10.232 2.362 1.00 0.00 C ATOM 178 OD1 ASN A 12 11.140 -11.301 1.856 1.00 0.00 O ATOM 179 ND2 ASN A 12 11.391 -9.792 3.475 1.00 0.00 N ATOM 0 H ASN A 12 9.278 -10.378 4.071 1.00 0.00 H new ATOM 0 HA ASN A 12 9.236 -7.917 3.310 1.00 0.00 H new ATOM 0 HB2 ASN A 12 9.076 -10.024 1.125 1.00 0.00 H new ATOM 0 HB3 ASN A 12 10.090 -8.596 1.179 1.00 0.00 H new ATOM 0 HD21 ASN A 12 12.118 -10.347 3.928 1.00 0.00 H new ATOM 0 HD22 ASN A 12 11.106 -8.899 3.877 1.00 0.00 H new ATOM 186 N VAL A 13 7.084 -7.053 2.364 1.00 0.00 N ATOM 187 CA VAL A 13 5.886 -6.460 1.784 1.00 0.00 C ATOM 188 C VAL A 13 6.316 -5.810 0.485 1.00 0.00 C ATOM 189 O VAL A 13 6.959 -4.762 0.526 1.00 0.00 O ATOM 190 CB VAL A 13 5.316 -5.400 2.734 1.00 0.00 C ATOM 191 CG1 VAL A 13 4.299 -4.473 2.066 1.00 0.00 C ATOM 192 CG2 VAL A 13 4.620 -6.051 3.924 1.00 0.00 C ATOM 0 H VAL A 13 7.633 -6.395 2.918 1.00 0.00 H new ATOM 0 HA VAL A 13 5.114 -7.210 1.616 1.00 0.00 H new ATOM 0 HB VAL A 13 6.177 -4.812 3.051 1.00 0.00 H new ATOM 0 HG11 VAL A 13 3.935 -3.747 2.793 1.00 0.00 H new ATOM 0 HG12 VAL A 13 4.774 -3.949 1.237 1.00 0.00 H new ATOM 0 HG13 VAL A 13 3.462 -5.061 1.691 1.00 0.00 H new ATOM 0 HG21 VAL A 13 4.225 -5.277 4.582 1.00 0.00 H new ATOM 0 HG22 VAL A 13 3.802 -6.678 3.569 1.00 0.00 H new ATOM 0 HG23 VAL A 13 5.335 -6.664 4.473 1.00 0.00 H new ATOM 202 N THR A 14 5.982 -6.414 -0.649 1.00 0.00 N ATOM 203 CA THR A 14 6.250 -5.842 -1.957 1.00 0.00 C ATOM 204 C THR A 14 4.977 -5.163 -2.452 1.00 0.00 C ATOM 205 O THR A 14 3.887 -5.711 -2.298 1.00 0.00 O ATOM 206 CB THR A 14 6.762 -6.944 -2.888 1.00 0.00 C ATOM 207 OG1 THR A 14 7.875 -7.572 -2.276 1.00 0.00 O ATOM 208 CG2 THR A 14 7.188 -6.387 -4.250 1.00 0.00 C ATOM 0 H THR A 14 5.515 -7.320 -0.684 1.00 0.00 H new ATOM 0 HA THR A 14 7.029 -5.081 -1.920 1.00 0.00 H new ATOM 0 HB THR A 14 5.953 -7.655 -3.056 1.00 0.00 H new ATOM 0 HG1 THR A 14 8.326 -6.934 -1.684 1.00 0.00 H new ATOM 0 HG21 THR A 14 7.545 -7.201 -4.881 1.00 0.00 H new ATOM 0 HG22 THR A 14 6.336 -5.904 -4.728 1.00 0.00 H new ATOM 0 HG23 THR A 14 7.987 -5.658 -4.111 1.00 0.00 H new ATOM 216 N PHE A 15 5.104 -3.951 -2.998 1.00 0.00 N ATOM 217 CA PHE A 15 3.976 -3.192 -3.506 1.00 0.00 C ATOM 218 C PHE A 15 4.446 -2.395 -4.709 1.00 0.00 C ATOM 219 O PHE A 15 5.542 -1.826 -4.705 1.00 0.00 O ATOM 220 CB PHE A 15 3.391 -2.289 -2.414 1.00 0.00 C ATOM 221 CG PHE A 15 4.320 -1.234 -1.864 1.00 0.00 C ATOM 222 CD1 PHE A 15 5.347 -1.603 -0.978 1.00 0.00 C ATOM 223 CD2 PHE A 15 4.125 0.121 -2.195 1.00 0.00 C ATOM 224 CE1 PHE A 15 6.205 -0.627 -0.462 1.00 0.00 C ATOM 225 CE2 PHE A 15 4.937 1.107 -1.615 1.00 0.00 C ATOM 226 CZ PHE A 15 5.989 0.726 -0.764 1.00 0.00 C ATOM 0 H PHE A 15 6.000 -3.473 -3.097 1.00 0.00 H new ATOM 0 HA PHE A 15 3.174 -3.864 -3.813 1.00 0.00 H new ATOM 0 HB2 PHE A 15 2.506 -1.794 -2.814 1.00 0.00 H new ATOM 0 HB3 PHE A 15 3.058 -2.918 -1.589 1.00 0.00 H new ATOM 0 HD1 PHE A 15 5.473 -2.638 -0.696 1.00 0.00 H new ATOM 0 HD2 PHE A 15 3.351 0.401 -2.895 1.00 0.00 H new ATOM 0 HE1 PHE A 15 7.033 -0.914 0.169 1.00 0.00 H new ATOM 0 HE2 PHE A 15 4.755 2.151 -1.821 1.00 0.00 H new ATOM 0 HZ PHE A 15 6.635 1.480 -0.340 1.00 0.00 H new ATOM 236 N ASP A 16 3.637 -2.386 -5.767 1.00 0.00 N ATOM 237 CA ASP A 16 3.963 -1.612 -6.939 1.00 0.00 C ATOM 238 C ASP A 16 3.894 -0.140 -6.573 1.00 0.00 C ATOM 239 O ASP A 16 3.203 0.266 -5.637 1.00 0.00 O ATOM 240 CB ASP A 16 3.028 -1.868 -8.124 1.00 0.00 C ATOM 241 CG ASP A 16 2.274 -3.181 -8.053 1.00 0.00 C ATOM 242 OD1 ASP A 16 1.499 -3.291 -7.079 1.00 0.00 O ATOM 243 OD2 ASP A 16 2.479 -4.013 -8.960 1.00 0.00 O ATOM 0 H ASP A 16 2.761 -2.905 -5.827 1.00 0.00 H new ATOM 0 HA ASP A 16 4.962 -1.912 -7.256 1.00 0.00 H new ATOM 0 HB2 ASP A 16 2.308 -1.052 -8.186 1.00 0.00 H new ATOM 0 HB3 ASP A 16 3.613 -1.848 -9.044 1.00 0.00 H new ATOM 248 N HIS A 17 4.571 0.650 -7.390 1.00 0.00 N ATOM 249 CA HIS A 17 4.534 2.088 -7.356 1.00 0.00 C ATOM 250 C HIS A 17 3.925 2.532 -8.684 1.00 0.00 C ATOM 251 O HIS A 17 2.791 3.000 -8.730 1.00 0.00 O ATOM 252 CB HIS A 17 5.970 2.573 -7.121 1.00 0.00 C ATOM 253 CG HIS A 17 6.070 4.014 -6.730 1.00 0.00 C ATOM 254 ND1 HIS A 17 6.996 4.919 -7.191 1.00 0.00 N ATOM 255 CD2 HIS A 17 5.252 4.660 -5.851 1.00 0.00 C ATOM 256 CE1 HIS A 17 6.697 6.105 -6.628 1.00 0.00 C ATOM 257 NE2 HIS A 17 5.637 5.995 -5.809 1.00 0.00 N ATOM 0 H HIS A 17 5.183 0.285 -8.120 1.00 0.00 H new ATOM 0 HA HIS A 17 3.926 2.512 -6.557 1.00 0.00 H new ATOM 0 HB2 HIS A 17 6.425 1.963 -6.341 1.00 0.00 H new ATOM 0 HB3 HIS A 17 6.550 2.413 -8.030 1.00 0.00 H new ATOM 0 HD2 HIS A 17 4.447 4.213 -5.287 1.00 0.00 H new ATOM 0 HE1 HIS A 17 7.237 7.022 -6.810 1.00 0.00 H new ATOM 0 HE2 HIS A 17 5.202 6.741 -5.266 1.00 0.00 H new ATOM 265 N LYS A 18 4.648 2.284 -9.778 1.00 0.00 N ATOM 266 CA LYS A 18 4.229 2.558 -11.143 1.00 0.00 C ATOM 267 C LYS A 18 2.867 1.929 -11.434 1.00 0.00 C ATOM 268 O LYS A 18 1.939 2.624 -11.824 1.00 0.00 O ATOM 269 CB LYS A 18 5.352 2.150 -12.104 1.00 0.00 C ATOM 270 CG LYS A 18 4.895 1.695 -13.493 1.00 0.00 C ATOM 271 CD LYS A 18 5.057 0.177 -13.622 1.00 0.00 C ATOM 272 CE LYS A 18 4.020 -0.488 -14.536 1.00 0.00 C ATOM 273 NZ LYS A 18 3.830 0.199 -15.827 1.00 0.00 N ATOM 0 H LYS A 18 5.579 1.870 -9.729 1.00 0.00 H new ATOM 0 HA LYS A 18 4.070 3.626 -11.293 1.00 0.00 H new ATOM 0 HB2 LYS A 18 6.031 2.995 -12.222 1.00 0.00 H new ATOM 0 HB3 LYS A 18 5.924 1.343 -11.646 1.00 0.00 H new ATOM 0 HG2 LYS A 18 3.853 1.973 -13.652 1.00 0.00 H new ATOM 0 HG3 LYS A 18 5.481 2.199 -14.262 1.00 0.00 H new ATOM 0 HD2 LYS A 18 6.055 -0.040 -14.004 1.00 0.00 H new ATOM 0 HD3 LYS A 18 4.991 -0.270 -12.630 1.00 0.00 H new ATOM 0 HE2 LYS A 18 4.325 -1.517 -14.725 1.00 0.00 H new ATOM 0 HE3 LYS A 18 3.064 -0.529 -14.014 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 2.994 -0.190 -16.308 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 3.692 1.217 -15.662 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 4.670 0.056 -16.423 1.00 0.00 H new ATOM 287 N ALA A 19 2.734 0.618 -11.271 1.00 0.00 N ATOM 288 CA ALA A 19 1.468 -0.063 -11.543 1.00 0.00 C ATOM 289 C ALA A 19 0.283 0.577 -10.809 1.00 0.00 C ATOM 290 O ALA A 19 -0.693 0.977 -11.441 1.00 0.00 O ATOM 291 CB ALA A 19 1.557 -1.527 -11.160 1.00 0.00 C ATOM 0 H ALA A 19 3.484 0.004 -10.953 1.00 0.00 H new ATOM 0 HA ALA A 19 1.291 0.034 -12.614 1.00 0.00 H new ATOM 0 HB1 ALA A 19 0.606 -2.016 -11.370 1.00 0.00 H new ATOM 0 HB2 ALA A 19 2.347 -2.007 -11.738 1.00 0.00 H new ATOM 0 HB3 ALA A 19 1.782 -1.612 -10.097 1.00 0.00 H new ATOM 297 N HIS A 20 0.367 0.693 -9.477 1.00 0.00 N ATOM 298 CA HIS A 20 -0.664 1.364 -8.691 1.00 0.00 C ATOM 299 C HIS A 20 -0.868 2.765 -9.268 1.00 0.00 C ATOM 300 O HIS A 20 -1.987 3.252 -9.374 1.00 0.00 O ATOM 301 CB HIS A 20 -0.277 1.427 -7.199 1.00 0.00 C ATOM 302 CG HIS A 20 -0.675 0.213 -6.384 1.00 0.00 C ATOM 303 ND1 HIS A 20 -0.056 -1.012 -6.422 1.00 0.00 N ATOM 304 CD2 HIS A 20 -1.677 0.129 -5.440 1.00 0.00 C ATOM 305 CE1 HIS A 20 -0.681 -1.806 -5.538 1.00 0.00 C ATOM 306 NE2 HIS A 20 -1.683 -1.168 -4.908 1.00 0.00 N ATOM 0 H HIS A 20 1.143 0.328 -8.925 1.00 0.00 H new ATOM 0 HA HIS A 20 -1.596 0.801 -8.749 1.00 0.00 H new ATOM 0 HB2 HIS A 20 0.802 1.559 -7.124 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -0.737 2.310 -6.756 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -2.345 0.929 -5.158 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -0.411 -2.835 -5.355 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -2.311 -1.545 -4.198 1.00 0.00 H new ATOM 314 N ALA A 21 0.217 3.417 -9.675 1.00 0.00 N ATOM 315 CA ALA A 21 0.137 4.776 -10.185 1.00 0.00 C ATOM 316 C ALA A 21 -0.672 4.851 -11.486 1.00 0.00 C ATOM 317 O ALA A 21 -1.598 5.637 -11.592 1.00 0.00 O ATOM 318 CB ALA A 21 1.534 5.368 -10.330 1.00 0.00 C ATOM 0 H ALA A 21 1.158 3.025 -9.661 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.406 5.384 -9.461 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.460 6.386 -10.713 1.00 0.00 H new ATOM 0 HB2 ALA A 21 2.026 5.381 -9.358 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.116 4.761 -11.023 1.00 0.00 H new ATOM 324 N GLU A 22 -0.371 4.030 -12.481 1.00 0.00 N ATOM 325 CA GLU A 22 -1.082 4.059 -13.756 1.00 0.00 C ATOM 326 C GLU A 22 -2.517 3.557 -13.599 1.00 0.00 C ATOM 327 O GLU A 22 -3.431 4.093 -14.221 1.00 0.00 O ATOM 328 CB GLU A 22 -0.297 3.350 -14.871 1.00 0.00 C ATOM 329 CG GLU A 22 0.059 1.881 -14.614 1.00 0.00 C ATOM 330 CD GLU A 22 1.237 1.422 -15.464 1.00 0.00 C ATOM 331 OE1 GLU A 22 2.229 2.177 -15.573 1.00 0.00 O ATOM 332 OE2 GLU A 22 1.242 0.261 -15.929 1.00 0.00 O ATOM 0 H GLU A 22 0.368 3.328 -12.431 1.00 0.00 H new ATOM 0 HA GLU A 22 -1.157 5.098 -14.077 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.880 3.406 -15.790 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.627 3.902 -15.045 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.298 1.745 -13.559 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -0.808 1.255 -14.827 1.00 0.00 H new ATOM 339 N LYS A 23 -2.727 2.543 -12.756 1.00 0.00 N ATOM 340 CA LYS A 23 -4.059 2.060 -12.443 1.00 0.00 C ATOM 341 C LYS A 23 -4.894 3.128 -11.721 1.00 0.00 C ATOM 342 O LYS A 23 -6.089 3.240 -11.990 1.00 0.00 O ATOM 343 CB LYS A 23 -3.943 0.767 -11.624 1.00 0.00 C ATOM 344 CG LYS A 23 -3.302 -0.384 -12.419 1.00 0.00 C ATOM 345 CD LYS A 23 -4.214 -0.858 -13.557 1.00 0.00 C ATOM 346 CE LYS A 23 -3.789 -2.217 -14.136 1.00 0.00 C ATOM 347 NZ LYS A 23 -4.180 -3.348 -13.271 1.00 0.00 N ATOM 0 H LYS A 23 -1.979 2.041 -12.278 1.00 0.00 H new ATOM 0 HA LYS A 23 -4.588 1.841 -13.370 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -3.350 0.960 -10.730 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -4.935 0.464 -11.289 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -2.347 -0.056 -12.829 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -3.092 -1.217 -11.749 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -5.238 -0.929 -13.190 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -4.212 -0.113 -14.352 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -4.238 -2.345 -15.121 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -2.708 -2.227 -14.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -3.871 -4.241 -13.706 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -3.731 -3.243 -12.339 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -5.214 -3.358 -13.158 1.00 0.00 H new ATOM 361 N LEU A 24 -4.294 3.875 -10.786 1.00 0.00 N ATOM 362 CA LEU A 24 -5.026 4.717 -9.841 1.00 0.00 C ATOM 363 C LEU A 24 -4.812 6.214 -10.099 1.00 0.00 C ATOM 364 O LEU A 24 -5.782 6.965 -10.160 1.00 0.00 O ATOM 365 CB LEU A 24 -4.631 4.346 -8.405 1.00 0.00 C ATOM 366 CG LEU A 24 -4.711 2.835 -8.115 1.00 0.00 C ATOM 367 CD1 LEU A 24 -4.004 2.531 -6.793 1.00 0.00 C ATOM 368 CD2 LEU A 24 -6.162 2.353 -8.098 1.00 0.00 C ATOM 0 H LEU A 24 -3.282 3.910 -10.666 1.00 0.00 H new ATOM 0 HA LEU A 24 -6.090 4.529 -9.985 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.614 4.691 -8.216 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.282 4.876 -7.709 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.205 2.292 -8.914 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -4.060 1.462 -6.588 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.959 2.833 -6.862 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.488 3.081 -5.986 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -6.188 1.283 -7.891 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -6.713 2.886 -7.323 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -6.621 2.546 -9.068 1.00 0.00 H new ATOM 380 N GLY A 25 -3.558 6.661 -10.224 1.00 0.00 N ATOM 381 CA GLY A 25 -3.185 8.017 -10.593 1.00 0.00 C ATOM 382 C GLY A 25 -1.854 8.351 -9.925 1.00 0.00 C ATOM 383 O GLY A 25 -0.794 8.133 -10.500 1.00 0.00 O ATOM 0 H GLY A 25 -2.750 6.060 -10.063 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.098 8.105 -11.676 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -3.955 8.721 -10.277 1.00 0.00 H new ATOM 387 N CYS A 26 -1.968 8.815 -8.681 1.00 0.00 N ATOM 388 CA CYS A 26 -0.965 9.199 -7.672 1.00 0.00 C ATOM 389 C CYS A 26 -1.731 9.506 -6.376 1.00 0.00 C ATOM 390 O CYS A 26 -1.333 9.102 -5.280 1.00 0.00 O ATOM 391 CB CYS A 26 -0.170 10.452 -8.001 1.00 0.00 C ATOM 392 SG CYS A 26 0.855 10.478 -9.502 1.00 0.00 S ATOM 0 H CYS A 26 -2.903 8.952 -8.297 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.256 8.374 -7.610 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.875 11.280 -8.070 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.483 10.659 -7.153 1.00 0.00 H new ATOM 0 HG CYS A 26 0.453 9.550 -10.318 1.00 0.00 H new ATOM 397 N ASP A 27 -2.850 10.222 -6.551 1.00 0.00 N ATOM 398 CA ASP A 27 -3.763 10.794 -5.566 1.00 0.00 C ATOM 399 C ASP A 27 -4.082 9.758 -4.505 1.00 0.00 C ATOM 400 O ASP A 27 -4.128 10.046 -3.312 1.00 0.00 O ATOM 401 CB ASP A 27 -5.071 11.227 -6.260 1.00 0.00 C ATOM 402 CG ASP A 27 -4.876 11.915 -7.609 1.00 0.00 C ATOM 403 OD1 ASP A 27 -4.298 11.237 -8.493 1.00 0.00 O ATOM 404 OD2 ASP A 27 -5.307 13.079 -7.734 1.00 0.00 O ATOM 0 H ASP A 27 -3.168 10.435 -7.496 1.00 0.00 H new ATOM 0 HA ASP A 27 -3.291 11.660 -5.102 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -5.700 10.348 -6.403 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -5.612 11.902 -5.597 1.00 0.00 H new ATOM 409 N ALA A 28 -4.278 8.534 -5.002 1.00 0.00 N ATOM 410 CA ALA A 28 -4.390 7.289 -4.272 1.00 0.00 C ATOM 411 C ALA A 28 -3.627 7.306 -2.951 1.00 0.00 C ATOM 412 O ALA A 28 -4.151 6.884 -1.922 1.00 0.00 O ATOM 413 CB ALA A 28 -3.838 6.173 -5.162 1.00 0.00 C ATOM 0 H ALA A 28 -4.368 8.387 -6.007 1.00 0.00 H new ATOM 0 HA ALA A 28 -5.440 7.130 -4.026 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -3.909 5.220 -4.637 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -4.417 6.123 -6.084 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -2.794 6.379 -5.399 1.00 0.00 H new ATOM 419 N CYS A 29 -2.367 7.737 -3.019 1.00 0.00 N ATOM 420 CA CYS A 29 -1.419 7.658 -1.921 1.00 0.00 C ATOM 421 C CYS A 29 -0.836 9.037 -1.598 1.00 0.00 C ATOM 422 O CYS A 29 -0.598 9.342 -0.432 1.00 0.00 O ATOM 423 CB CYS A 29 -0.346 6.664 -2.283 1.00 0.00 C ATOM 424 SG CYS A 29 -1.076 5.128 -2.933 1.00 0.00 S ATOM 0 H CYS A 29 -1.974 8.159 -3.860 1.00 0.00 H new ATOM 0 HA CYS A 29 -1.926 7.318 -1.018 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.321 7.098 -3.028 1.00 0.00 H new ATOM 0 HB3 CYS A 29 0.259 6.440 -1.405 1.00 0.00 H new ATOM 0 HG CYS A 29 -0.128 4.292 -3.238 1.00 0.00 H new ATOM 429 N HIS A 30 -0.580 9.868 -2.616 1.00 0.00 N ATOM 430 CA HIS A 30 0.096 11.148 -2.461 1.00 0.00 C ATOM 431 C HIS A 30 -0.859 12.295 -2.774 1.00 0.00 C ATOM 432 O HIS A 30 -1.240 12.457 -3.930 1.00 0.00 O ATOM 433 CB HIS A 30 1.262 11.221 -3.439 1.00 0.00 C ATOM 434 CG HIS A 30 2.340 10.202 -3.193 1.00 0.00 C ATOM 435 ND1 HIS A 30 3.402 10.274 -2.308 1.00 0.00 N ATOM 436 CD2 HIS A 30 2.600 9.182 -4.054 1.00 0.00 C ATOM 437 CE1 HIS A 30 4.290 9.339 -2.685 1.00 0.00 C ATOM 438 NE2 HIS A 30 3.840 8.660 -3.741 1.00 0.00 N ATOM 0 H HIS A 30 -0.843 9.661 -3.580 1.00 0.00 H new ATOM 0 HA HIS A 30 0.447 11.233 -1.433 1.00 0.00 H new ATOM 0 HB2 HIS A 30 0.880 11.092 -4.452 1.00 0.00 H new ATOM 0 HB3 HIS A 30 1.701 12.217 -3.389 1.00 0.00 H new ATOM 0 HD1 HIS A 30 3.493 10.915 -1.520 1.00 0.00 H new ATOM 0 HD2 HIS A 30 1.950 8.839 -4.845 1.00 0.00 H new ATOM 0 HE1 HIS A 30 5.238 9.162 -2.199 1.00 0.00 H new ATOM 446 N GLU A 31 -1.172 13.123 -1.776 1.00 0.00 N ATOM 447 CA GLU A 31 -1.942 14.342 -1.974 1.00 0.00 C ATOM 448 C GLU A 31 -1.024 15.485 -2.433 1.00 0.00 C ATOM 449 O GLU A 31 -0.428 15.427 -3.505 1.00 0.00 O ATOM 450 CB GLU A 31 -2.704 14.681 -0.682 1.00 0.00 C ATOM 451 CG GLU A 31 -3.714 13.600 -0.306 1.00 0.00 C ATOM 452 CD GLU A 31 -4.549 14.015 0.901 1.00 0.00 C ATOM 453 OE1 GLU A 31 -4.039 14.846 1.684 1.00 0.00 O ATOM 454 OE2 GLU A 31 -5.686 13.509 1.010 1.00 0.00 O ATOM 0 H GLU A 31 -0.896 12.963 -0.807 1.00 0.00 H new ATOM 0 HA GLU A 31 -2.678 14.194 -2.764 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -1.993 14.810 0.134 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -3.222 15.632 -0.807 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -4.370 13.402 -1.154 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -3.189 12.670 -0.085 1.00 0.00 H new ATOM 461 N GLY A 32 -0.922 16.537 -1.613 1.00 0.00 N ATOM 462 CA GLY A 32 -0.339 17.829 -1.963 1.00 0.00 C ATOM 463 C GLY A 32 1.040 17.756 -2.625 1.00 0.00 C ATOM 464 O GLY A 32 1.326 18.521 -3.542 1.00 0.00 O ATOM 0 H GLY A 32 -1.258 16.506 -0.650 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.022 18.349 -2.635 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -0.260 18.433 -1.059 1.00 0.00 H new ATOM 468 N THR A 33 1.911 16.872 -2.140 1.00 0.00 N ATOM 469 CA THR A 33 3.239 16.650 -2.692 1.00 0.00 C ATOM 470 C THR A 33 3.632 15.221 -2.318 1.00 0.00 C ATOM 471 O THR A 33 3.203 14.755 -1.260 1.00 0.00 O ATOM 472 CB THR A 33 4.218 17.710 -2.157 1.00 0.00 C ATOM 473 OG1 THR A 33 5.510 17.491 -2.681 1.00 0.00 O ATOM 474 CG2 THR A 33 4.306 17.737 -0.626 1.00 0.00 C ATOM 0 H THR A 33 1.705 16.280 -1.335 1.00 0.00 H new ATOM 0 HA THR A 33 3.261 16.754 -3.777 1.00 0.00 H new ATOM 0 HB THR A 33 3.826 18.673 -2.483 1.00 0.00 H new ATOM 0 HG1 THR A 33 6.123 18.173 -2.335 1.00 0.00 H new ATOM 0 HG21 THR A 33 5.013 18.506 -0.316 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.323 17.958 -0.209 1.00 0.00 H new ATOM 0 HG23 THR A 33 4.644 16.766 -0.264 1.00 0.00 H new ATOM 482 N PRO A 34 4.361 14.479 -3.169 1.00 0.00 N ATOM 483 CA PRO A 34 4.543 13.060 -2.949 1.00 0.00 C ATOM 484 C PRO A 34 5.521 12.744 -1.818 1.00 0.00 C ATOM 485 O PRO A 34 5.170 11.955 -0.942 1.00 0.00 O ATOM 486 CB PRO A 34 4.950 12.450 -4.286 1.00 0.00 C ATOM 487 CG PRO A 34 5.562 13.629 -5.029 1.00 0.00 C ATOM 488 CD PRO A 34 4.788 14.842 -4.510 1.00 0.00 C ATOM 0 HA PRO A 34 3.610 12.614 -2.604 1.00 0.00 H new ATOM 0 HB2 PRO A 34 5.666 11.638 -4.158 1.00 0.00 H new ATOM 0 HB3 PRO A 34 4.093 12.038 -4.819 1.00 0.00 H new ATOM 0 HG2 PRO A 34 6.629 13.719 -4.823 1.00 0.00 H new ATOM 0 HG3 PRO A 34 5.454 13.519 -6.108 1.00 0.00 H new ATOM 0 HD2 PRO A 34 5.416 15.733 -4.495 1.00 0.00 H new ATOM 0 HD3 PRO A 34 3.933 15.066 -5.148 1.00 0.00 H new ATOM 496 N ALA A 35 6.717 13.341 -1.891 1.00 0.00 N ATOM 497 CA ALA A 35 7.821 13.374 -0.929 1.00 0.00 C ATOM 498 C ALA A 35 7.864 12.262 0.134 1.00 0.00 C ATOM 499 O ALA A 35 8.056 12.561 1.310 1.00 0.00 O ATOM 500 CB ALA A 35 7.851 14.767 -0.287 1.00 0.00 C ATOM 0 H ALA A 35 6.960 13.875 -2.725 1.00 0.00 H new ATOM 0 HA ALA A 35 8.722 13.166 -1.506 1.00 0.00 H new ATOM 0 HB1 ALA A 35 8.666 14.817 0.435 1.00 0.00 H new ATOM 0 HB2 ALA A 35 8.003 15.521 -1.060 1.00 0.00 H new ATOM 0 HB3 ALA A 35 6.905 14.954 0.221 1.00 0.00 H new ATOM 506 N LYS A 36 7.777 10.997 -0.296 1.00 0.00 N ATOM 507 CA LYS A 36 7.757 9.796 0.535 1.00 0.00 C ATOM 508 C LYS A 36 6.554 9.733 1.477 1.00 0.00 C ATOM 509 O LYS A 36 6.140 10.732 2.055 1.00 0.00 O ATOM 510 CB LYS A 36 9.057 9.602 1.329 1.00 0.00 C ATOM 511 CG LYS A 36 10.247 9.323 0.403 1.00 0.00 C ATOM 512 CD LYS A 36 11.469 8.766 1.145 1.00 0.00 C ATOM 513 CE LYS A 36 11.181 7.391 1.773 1.00 0.00 C ATOM 514 NZ LYS A 36 11.972 6.297 1.181 1.00 0.00 N ATOM 0 H LYS A 36 7.715 10.776 -1.290 1.00 0.00 H new ATOM 0 HA LYS A 36 7.665 8.973 -0.174 1.00 0.00 H new ATOM 0 HB2 LYS A 36 9.258 10.494 1.922 1.00 0.00 H new ATOM 0 HB3 LYS A 36 8.937 8.774 2.028 1.00 0.00 H new ATOM 0 HG2 LYS A 36 9.942 8.614 -0.367 1.00 0.00 H new ATOM 0 HG3 LYS A 36 10.528 10.245 -0.106 1.00 0.00 H new ATOM 0 HD2 LYS A 36 12.306 8.681 0.453 1.00 0.00 H new ATOM 0 HD3 LYS A 36 11.770 9.465 1.925 1.00 0.00 H new ATOM 0 HE2 LYS A 36 11.385 7.439 2.843 1.00 0.00 H new ATOM 0 HE3 LYS A 36 10.121 7.164 1.661 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 11.729 5.401 1.649 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 11.760 6.226 0.165 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 12.985 6.492 1.310 1.00 0.00 H new ATOM 528 N ILE A 37 6.011 8.524 1.659 1.00 0.00 N ATOM 529 CA ILE A 37 4.878 8.332 2.569 1.00 0.00 C ATOM 530 C ILE A 37 5.002 7.108 3.487 1.00 0.00 C ATOM 531 O ILE A 37 4.092 6.865 4.271 1.00 0.00 O ATOM 532 CB ILE A 37 3.536 8.428 1.810 1.00 0.00 C ATOM 533 CG1 ILE A 37 3.598 7.734 0.444 1.00 0.00 C ATOM 534 CG2 ILE A 37 3.117 9.899 1.648 1.00 0.00 C ATOM 535 CD1 ILE A 37 2.257 7.763 -0.283 1.00 0.00 C ATOM 0 H ILE A 37 6.333 7.675 1.195 1.00 0.00 H new ATOM 0 HA ILE A 37 4.899 9.162 3.275 1.00 0.00 H new ATOM 0 HB ILE A 37 2.786 7.907 2.405 1.00 0.00 H new ATOM 0 HG12 ILE A 37 4.354 8.219 -0.173 1.00 0.00 H new ATOM 0 HG13 ILE A 37 3.913 6.699 0.579 1.00 0.00 H new ATOM 0 HG21 ILE A 37 2.170 9.950 1.111 1.00 0.00 H new ATOM 0 HG22 ILE A 37 3.002 10.355 2.631 1.00 0.00 H new ATOM 0 HG23 ILE A 37 3.882 10.435 1.086 1.00 0.00 H new ATOM 0 HD11 ILE A 37 2.354 7.259 -1.245 1.00 0.00 H new ATOM 0 HD12 ILE A 37 1.505 7.253 0.320 1.00 0.00 H new ATOM 0 HD13 ILE A 37 1.953 8.797 -0.444 1.00 0.00 H new ATOM 547 N ALA A 38 6.146 6.406 3.454 1.00 0.00 N ATOM 548 CA ALA A 38 6.622 5.478 4.489 1.00 0.00 C ATOM 549 C ALA A 38 5.501 4.722 5.206 1.00 0.00 C ATOM 550 O ALA A 38 5.225 4.966 6.379 1.00 0.00 O ATOM 551 CB ALA A 38 7.472 6.246 5.505 1.00 0.00 C ATOM 0 H ALA A 38 6.793 6.474 2.668 1.00 0.00 H new ATOM 0 HA ALA A 38 7.217 4.719 3.981 1.00 0.00 H new ATOM 0 HB1 ALA A 38 7.827 5.561 6.275 1.00 0.00 H new ATOM 0 HB2 ALA A 38 8.326 6.697 4.999 1.00 0.00 H new ATOM 0 HB3 ALA A 38 6.869 7.028 5.966 1.00 0.00 H new ATOM 557 N ILE A 39 4.846 3.812 4.491 1.00 0.00 N ATOM 558 CA ILE A 39 3.641 3.179 4.989 1.00 0.00 C ATOM 559 C ILE A 39 4.023 2.006 5.886 1.00 0.00 C ATOM 560 O ILE A 39 4.539 0.993 5.416 1.00 0.00 O ATOM 561 CB ILE A 39 2.716 2.793 3.829 1.00 0.00 C ATOM 562 CG1 ILE A 39 2.571 4.015 2.903 1.00 0.00 C ATOM 563 CG2 ILE A 39 1.373 2.347 4.413 1.00 0.00 C ATOM 564 CD1 ILE A 39 1.325 4.003 2.027 1.00 0.00 C ATOM 0 H ILE A 39 5.135 3.500 3.564 1.00 0.00 H new ATOM 0 HA ILE A 39 3.069 3.877 5.601 1.00 0.00 H new ATOM 0 HB ILE A 39 3.119 1.968 3.241 1.00 0.00 H new ATOM 0 HG12 ILE A 39 2.561 4.918 3.514 1.00 0.00 H new ATOM 0 HG13 ILE A 39 3.450 4.074 2.261 1.00 0.00 H new ATOM 0 HG21 ILE A 39 0.699 2.068 3.603 1.00 0.00 H new ATOM 0 HG22 ILE A 39 1.528 1.490 5.068 1.00 0.00 H new ATOM 0 HG23 ILE A 39 0.935 3.166 4.984 1.00 0.00 H new ATOM 0 HD11 ILE A 39 1.306 4.901 1.409 1.00 0.00 H new ATOM 0 HD12 ILE A 39 1.339 3.121 1.386 1.00 0.00 H new ATOM 0 HD13 ILE A 39 0.437 3.978 2.658 1.00 0.00 H new ATOM 576 N ASP A 40 3.765 2.174 7.179 1.00 0.00 N ATOM 577 CA ASP A 40 4.081 1.238 8.247 1.00 0.00 C ATOM 578 C ASP A 40 2.834 0.462 8.638 1.00 0.00 C ATOM 579 O ASP A 40 1.723 0.909 8.360 1.00 0.00 O ATOM 580 CB ASP A 40 4.652 1.968 9.473 1.00 0.00 C ATOM 581 CG ASP A 40 4.085 3.347 9.778 1.00 0.00 C ATOM 582 OD1 ASP A 40 2.909 3.655 9.449 1.00 0.00 O ATOM 583 OD2 ASP A 40 4.815 4.115 10.443 1.00 0.00 O ATOM 0 H ASP A 40 3.304 3.015 7.527 1.00 0.00 H new ATOM 0 HA ASP A 40 4.840 0.546 7.882 1.00 0.00 H new ATOM 0 HB2 ASP A 40 4.496 1.336 10.347 1.00 0.00 H new ATOM 0 HB3 ASP A 40 5.729 2.066 9.338 1.00 0.00 H new ATOM 588 N LYS A 41 3.021 -0.685 9.306 1.00 0.00 N ATOM 589 CA LYS A 41 1.961 -1.560 9.804 1.00 0.00 C ATOM 590 C LYS A 41 0.788 -0.728 10.317 1.00 0.00 C ATOM 591 O LYS A 41 -0.347 -0.948 9.919 1.00 0.00 O ATOM 592 CB LYS A 41 2.499 -2.463 10.922 1.00 0.00 C ATOM 593 CG LYS A 41 1.449 -3.491 11.374 1.00 0.00 C ATOM 594 CD LYS A 41 1.867 -4.190 12.675 1.00 0.00 C ATOM 595 CE LYS A 41 1.612 -3.279 13.888 1.00 0.00 C ATOM 596 NZ LYS A 41 2.016 -3.915 15.159 1.00 0.00 N ATOM 0 H LYS A 41 3.953 -1.039 9.520 1.00 0.00 H new ATOM 0 HA LYS A 41 1.613 -2.188 8.984 1.00 0.00 H new ATOM 0 HB2 LYS A 41 3.391 -2.983 10.573 1.00 0.00 H new ATOM 0 HB3 LYS A 41 2.799 -1.851 11.772 1.00 0.00 H new ATOM 0 HG2 LYS A 41 0.490 -2.993 11.519 1.00 0.00 H new ATOM 0 HG3 LYS A 41 1.306 -4.235 10.590 1.00 0.00 H new ATOM 0 HD2 LYS A 41 1.310 -5.120 12.789 1.00 0.00 H new ATOM 0 HD3 LYS A 41 2.923 -4.455 12.628 1.00 0.00 H new ATOM 0 HE2 LYS A 41 2.160 -2.346 13.761 1.00 0.00 H new ATOM 0 HE3 LYS A 41 0.553 -3.024 13.932 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 1.826 -3.265 15.948 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 1.475 -4.793 15.295 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 3.032 -4.136 15.129 1.00 0.00 H new ATOM 610 N LYS A 42 1.090 0.233 11.189 1.00 0.00 N ATOM 611 CA LYS A 42 0.194 1.240 11.724 1.00 0.00 C ATOM 612 C LYS A 42 -0.888 1.679 10.728 1.00 0.00 C ATOM 613 O LYS A 42 -2.072 1.648 11.050 1.00 0.00 O ATOM 614 CB LYS A 42 1.092 2.421 12.109 1.00 0.00 C ATOM 615 CG LYS A 42 0.401 3.500 12.941 1.00 0.00 C ATOM 616 CD LYS A 42 0.905 4.906 12.569 1.00 0.00 C ATOM 617 CE LYS A 42 2.438 5.051 12.628 1.00 0.00 C ATOM 618 NZ LYS A 42 2.991 5.553 11.354 1.00 0.00 N ATOM 0 H LYS A 42 2.035 0.329 11.562 1.00 0.00 H new ATOM 0 HA LYS A 42 -0.359 0.839 12.574 1.00 0.00 H new ATOM 0 HB2 LYS A 42 1.948 2.043 12.668 1.00 0.00 H new ATOM 0 HB3 LYS A 42 1.481 2.876 11.198 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -0.677 3.446 12.787 1.00 0.00 H new ATOM 0 HG3 LYS A 42 0.581 3.316 14.000 1.00 0.00 H new ATOM 0 HD2 LYS A 42 0.564 5.150 11.563 1.00 0.00 H new ATOM 0 HD3 LYS A 42 0.454 5.634 13.243 1.00 0.00 H new ATOM 0 HE2 LYS A 42 2.708 5.732 13.435 1.00 0.00 H new ATOM 0 HE3 LYS A 42 2.886 4.085 12.863 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 4.008 5.339 11.309 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 2.504 5.092 10.559 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 2.851 6.582 11.296 1.00 0.00 H new ATOM 632 N SER A 43 -0.467 2.142 9.549 1.00 0.00 N ATOM 633 CA SER A 43 -1.311 2.789 8.558 1.00 0.00 C ATOM 634 C SER A 43 -1.688 1.807 7.456 1.00 0.00 C ATOM 635 O SER A 43 -2.836 1.733 7.016 1.00 0.00 O ATOM 636 CB SER A 43 -0.531 3.983 8.001 1.00 0.00 C ATOM 637 OG SER A 43 0.816 3.632 7.697 1.00 0.00 O ATOM 0 H SER A 43 0.507 2.071 9.253 1.00 0.00 H new ATOM 0 HA SER A 43 -2.243 3.132 9.007 1.00 0.00 H new ATOM 0 HB2 SER A 43 -1.023 4.353 7.102 1.00 0.00 H new ATOM 0 HB3 SER A 43 -0.541 4.796 8.727 1.00 0.00 H new ATOM 0 HG SER A 43 1.368 3.727 8.501 1.00 0.00 H new ATOM 643 N ALA A 44 -0.703 1.035 7.012 1.00 0.00 N ATOM 644 CA ALA A 44 -0.878 -0.128 6.172 1.00 0.00 C ATOM 645 C ALA A 44 -2.107 -0.933 6.583 1.00 0.00 C ATOM 646 O ALA A 44 -2.993 -1.221 5.773 1.00 0.00 O ATOM 647 CB ALA A 44 0.354 -1.001 6.340 1.00 0.00 C ATOM 0 H ALA A 44 0.275 1.215 7.240 1.00 0.00 H new ATOM 0 HA ALA A 44 -1.014 0.192 5.139 1.00 0.00 H new ATOM 0 HB1 ALA A 44 0.257 -1.891 5.719 1.00 0.00 H new ATOM 0 HB2 ALA A 44 1.240 -0.442 6.038 1.00 0.00 H new ATOM 0 HB3 ALA A 44 0.451 -1.297 7.385 1.00 0.00 H new ATOM 653 N HIS A 45 -2.166 -1.285 7.869 1.00 0.00 N ATOM 654 CA HIS A 45 -3.206 -2.118 8.442 1.00 0.00 C ATOM 655 C HIS A 45 -4.453 -1.298 8.782 1.00 0.00 C ATOM 656 O HIS A 45 -5.036 -1.500 9.844 1.00 0.00 O ATOM 657 CB HIS A 45 -2.686 -2.847 9.689 1.00 0.00 C ATOM 658 CG HIS A 45 -1.679 -3.956 9.501 1.00 0.00 C ATOM 659 ND1 HIS A 45 -1.680 -5.056 10.318 1.00 0.00 N ATOM 660 CD2 HIS A 45 -0.812 -4.206 8.456 1.00 0.00 C ATOM 661 CE1 HIS A 45 -0.880 -5.967 9.761 1.00 0.00 C ATOM 662 NE2 HIS A 45 -0.358 -5.528 8.606 1.00 0.00 N ATOM 0 H HIS A 45 -1.470 -0.987 8.552 1.00 0.00 H new ATOM 0 HA HIS A 45 -3.488 -2.860 7.695 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -2.241 -2.102 10.348 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -3.546 -3.264 10.213 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -0.535 -3.517 7.672 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -0.678 -6.938 10.188 1.00 0.00 H new ATOM 0 HE2 HIS A 45 0.245 -6.047 7.967 1.00 0.00 H new ATOM 670 N LYS A 46 -4.875 -0.439 7.853 1.00 0.00 N ATOM 671 CA LYS A 46 -6.085 0.374 7.857 1.00 0.00 C ATOM 672 C LYS A 46 -5.659 1.818 8.050 1.00 0.00 C ATOM 673 O LYS A 46 -5.364 2.216 9.172 1.00 0.00 O ATOM 674 CB LYS A 46 -7.146 -0.059 8.886 1.00 0.00 C ATOM 675 CG LYS A 46 -8.542 0.561 8.694 1.00 0.00 C ATOM 676 CD LYS A 46 -8.709 2.036 9.107 1.00 0.00 C ATOM 677 CE LYS A 46 -8.424 2.318 10.597 1.00 0.00 C ATOM 678 NZ LYS A 46 -7.233 3.172 10.793 1.00 0.00 N ATOM 0 H LYS A 46 -4.329 -0.283 7.006 1.00 0.00 H new ATOM 0 HA LYS A 46 -6.593 0.238 6.902 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -7.241 -1.144 8.850 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -6.787 0.197 9.883 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -8.813 0.470 7.642 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -9.259 -0.034 9.260 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -8.042 2.648 8.500 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -9.727 2.351 8.879 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -9.292 2.802 11.045 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -8.280 1.373 11.121 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -7.034 3.263 11.810 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -6.415 2.741 10.317 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -7.411 4.114 10.390 1.00 0.00 H new ATOM 692 N ASP A 47 -5.681 2.558 6.942 1.00 0.00 N ATOM 693 CA ASP A 47 -5.627 3.985 6.714 1.00 0.00 C ATOM 694 C ASP A 47 -5.035 4.186 5.333 1.00 0.00 C ATOM 695 O ASP A 47 -5.557 4.955 4.531 1.00 0.00 O ATOM 696 CB ASP A 47 -4.896 4.775 7.793 1.00 0.00 C ATOM 697 CG ASP A 47 -5.746 5.014 9.034 1.00 0.00 C ATOM 698 OD1 ASP A 47 -6.993 4.978 8.921 1.00 0.00 O ATOM 699 OD2 ASP A 47 -5.182 5.080 10.146 1.00 0.00 O ATOM 0 H ASP A 47 -5.748 2.079 6.044 1.00 0.00 H new ATOM 0 HA ASP A 47 -6.637 4.392 6.769 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -3.990 4.239 8.077 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -4.583 5.735 7.383 1.00 0.00 H new ATOM 704 N ALA A 48 -4.008 3.397 5.036 1.00 0.00 N ATOM 705 CA ALA A 48 -3.495 3.246 3.693 1.00 0.00 C ATOM 706 C ALA A 48 -4.057 1.960 3.083 1.00 0.00 C ATOM 707 O ALA A 48 -5.186 1.927 2.589 1.00 0.00 O ATOM 708 CB ALA A 48 -1.966 3.277 3.753 1.00 0.00 C ATOM 0 H ALA A 48 -3.509 2.843 5.732 1.00 0.00 H new ATOM 0 HA ALA A 48 -3.811 4.062 3.043 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -1.560 3.164 2.748 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -1.638 4.228 4.172 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -1.610 2.461 4.382 1.00 0.00 H new ATOM 714 N CYS A 49 -3.261 0.894 3.128 1.00 0.00 N ATOM 715 CA CYS A 49 -3.363 -0.219 2.188 1.00 0.00 C ATOM 716 C CYS A 49 -4.696 -0.937 2.383 1.00 0.00 C ATOM 717 O CYS A 49 -5.535 -0.980 1.481 1.00 0.00 O ATOM 718 CB CYS A 49 -2.207 -1.189 2.324 1.00 0.00 C ATOM 719 SG CYS A 49 -0.551 -0.446 2.501 1.00 0.00 S ATOM 0 H CYS A 49 -2.523 0.778 3.822 1.00 0.00 H new ATOM 0 HA CYS A 49 -3.316 0.189 1.179 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -2.392 -1.824 3.190 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -2.200 -1.838 1.449 1.00 0.00 H new ATOM 0 HG CYS A 49 0.338 -1.388 2.610 1.00 0.00 H new ATOM 724 N LYS A 50 -4.912 -1.487 3.586 1.00 0.00 N ATOM 725 CA LYS A 50 -6.130 -2.234 3.854 1.00 0.00 C ATOM 726 C LYS A 50 -7.371 -1.369 3.622 1.00 0.00 C ATOM 727 O LYS A 50 -8.374 -1.898 3.159 1.00 0.00 O ATOM 728 CB LYS A 50 -6.126 -2.866 5.256 1.00 0.00 C ATOM 729 CG LYS A 50 -5.102 -4.007 5.378 1.00 0.00 C ATOM 730 CD LYS A 50 -5.350 -4.839 6.647 1.00 0.00 C ATOM 731 CE LYS A 50 -4.349 -5.998 6.818 1.00 0.00 C ATOM 732 NZ LYS A 50 -2.970 -5.532 7.073 1.00 0.00 N ATOM 0 H LYS A 50 -4.265 -1.426 4.372 1.00 0.00 H new ATOM 0 HA LYS A 50 -6.166 -3.059 3.143 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -5.902 -2.099 5.997 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -7.121 -3.248 5.483 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -5.163 -4.650 4.500 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -4.094 -3.594 5.401 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -5.293 -4.187 7.518 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -6.362 -5.243 6.617 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -4.672 -6.632 7.644 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -4.359 -6.616 5.920 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -2.335 -5.908 6.340 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -2.945 -4.492 7.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -2.657 -5.867 8.006 1.00 0.00 H new ATOM 746 N THR A 51 -7.323 -0.066 3.915 1.00 0.00 N ATOM 747 CA THR A 51 -8.488 0.797 3.732 1.00 0.00 C ATOM 748 C THR A 51 -8.795 0.941 2.249 1.00 0.00 C ATOM 749 O THR A 51 -9.914 0.698 1.809 1.00 0.00 O ATOM 750 CB THR A 51 -8.258 2.173 4.370 1.00 0.00 C ATOM 751 OG1 THR A 51 -8.011 1.977 5.740 1.00 0.00 O ATOM 752 CG2 THR A 51 -9.482 3.086 4.234 1.00 0.00 C ATOM 0 H THR A 51 -6.496 0.409 4.277 1.00 0.00 H new ATOM 0 HA THR A 51 -9.342 0.337 4.229 1.00 0.00 H new ATOM 0 HB THR A 51 -7.421 2.651 3.861 1.00 0.00 H new ATOM 0 HG1 THR A 51 -8.174 2.813 6.225 1.00 0.00 H new ATOM 0 HG21 THR A 51 -9.272 4.048 4.700 1.00 0.00 H new ATOM 0 HG22 THR A 51 -9.708 3.236 3.178 1.00 0.00 H new ATOM 0 HG23 THR A 51 -10.337 2.623 4.726 1.00 0.00 H new ATOM 760 N CYS A 52 -7.791 1.358 1.485 1.00 0.00 N ATOM 761 CA CYS A 52 -7.951 1.660 0.074 1.00 0.00 C ATOM 762 C CYS A 52 -8.386 0.398 -0.674 1.00 0.00 C ATOM 763 O CYS A 52 -9.280 0.425 -1.524 1.00 0.00 O ATOM 764 CB CYS A 52 -6.646 2.219 -0.405 1.00 0.00 C ATOM 765 SG CYS A 52 -6.856 3.395 -1.764 1.00 0.00 S ATOM 0 H CYS A 52 -6.842 1.495 1.832 1.00 0.00 H new ATOM 0 HA CYS A 52 -8.731 2.399 -0.109 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -6.139 2.713 0.424 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -6.002 1.402 -0.731 1.00 0.00 H new ATOM 0 HG CYS A 52 -5.693 3.845 -2.132 1.00 0.00 H new ATOM 770 N HIS A 53 -7.792 -0.741 -0.308 1.00 0.00 N ATOM 771 CA HIS A 53 -8.263 -2.027 -0.786 1.00 0.00 C ATOM 772 C HIS A 53 -9.722 -2.264 -0.360 1.00 0.00 C ATOM 773 O HIS A 53 -10.553 -2.546 -1.219 1.00 0.00 O ATOM 774 CB HIS A 53 -7.329 -3.141 -0.308 1.00 0.00 C ATOM 775 CG HIS A 53 -5.966 -3.174 -0.957 1.00 0.00 C ATOM 776 ND1 HIS A 53 -5.054 -4.184 -0.788 1.00 0.00 N ATOM 777 CD2 HIS A 53 -5.432 -2.292 -1.863 1.00 0.00 C ATOM 778 CE1 HIS A 53 -3.998 -3.903 -1.570 1.00 0.00 C ATOM 779 NE2 HIS A 53 -4.177 -2.762 -2.250 1.00 0.00 N ATOM 0 H HIS A 53 -6.987 -0.791 0.316 1.00 0.00 H new ATOM 0 HA HIS A 53 -8.247 -2.032 -1.876 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -7.196 -3.042 0.769 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -7.818 -4.100 -0.482 1.00 0.00 H new ATOM 0 HD1 HIS A 53 -5.158 -4.997 -0.181 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -5.904 -1.387 -2.216 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -3.115 -4.520 -1.642 1.00 0.00 H new ATOM 787 N LYS A 54 -10.054 -2.158 0.937 1.00 0.00 N ATOM 788 CA LYS A 54 -11.416 -2.316 1.467 1.00 0.00 C ATOM 789 C LYS A 54 -12.344 -1.184 1.001 1.00 0.00 C ATOM 790 O LYS A 54 -12.788 -0.349 1.784 1.00 0.00 O ATOM 791 CB LYS A 54 -11.403 -2.398 2.998 1.00 0.00 C ATOM 792 CG LYS A 54 -10.811 -3.717 3.505 1.00 0.00 C ATOM 793 CD LYS A 54 -10.658 -3.604 5.026 1.00 0.00 C ATOM 794 CE LYS A 54 -10.172 -4.903 5.684 1.00 0.00 C ATOM 795 NZ LYS A 54 -11.179 -5.981 5.606 1.00 0.00 N ATOM 0 H LYS A 54 -9.366 -1.955 1.662 1.00 0.00 H new ATOM 0 HA LYS A 54 -11.808 -3.253 1.071 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -10.825 -1.565 3.399 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -12.420 -2.291 3.374 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -11.462 -4.553 3.247 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -9.846 -3.908 3.036 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -9.955 -2.803 5.255 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -11.617 -3.321 5.461 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -9.253 -5.232 5.199 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -9.930 -4.710 6.729 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -10.827 -6.822 6.107 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -12.065 -5.661 6.046 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -11.355 -6.221 4.609 1.00 0.00 H new ATOM 809 N SER A 55 -12.658 -1.214 -0.288 1.00 0.00 N ATOM 810 CA SER A 55 -13.422 -0.239 -1.050 1.00 0.00 C ATOM 811 C SER A 55 -13.437 -0.740 -2.495 1.00 0.00 C ATOM 812 O SER A 55 -14.479 -0.757 -3.142 1.00 0.00 O ATOM 813 CB SER A 55 -12.794 1.163 -0.954 1.00 0.00 C ATOM 814 OG SER A 55 -13.626 2.124 -1.576 1.00 0.00 O ATOM 0 H SER A 55 -12.357 -1.990 -0.877 1.00 0.00 H new ATOM 0 HA SER A 55 -14.434 -0.143 -0.657 1.00 0.00 H new ATOM 0 HB2 SER A 55 -12.641 1.428 0.092 1.00 0.00 H new ATOM 0 HB3 SER A 55 -11.813 1.161 -1.429 1.00 0.00 H new ATOM 0 HG SER A 55 -13.213 3.010 -1.505 1.00 0.00 H new ATOM 820 N ASN A 56 -12.269 -1.175 -2.980 1.00 0.00 N ATOM 821 CA ASN A 56 -12.120 -1.867 -4.250 1.00 0.00 C ATOM 822 C ASN A 56 -12.449 -3.347 -4.036 1.00 0.00 C ATOM 823 O ASN A 56 -13.435 -3.854 -4.562 1.00 0.00 O ATOM 824 CB ASN A 56 -10.687 -1.671 -4.767 1.00 0.00 C ATOM 825 CG ASN A 56 -10.416 -0.220 -5.160 1.00 0.00 C ATOM 826 OD1 ASN A 56 -10.619 0.157 -6.308 1.00 0.00 O ATOM 827 ND2 ASN A 56 -9.929 0.609 -4.238 1.00 0.00 N ATOM 0 H ASN A 56 -11.386 -1.050 -2.484 1.00 0.00 H new ATOM 0 HA ASN A 56 -12.802 -1.465 -4.999 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -9.978 -1.977 -3.997 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -10.520 -2.318 -5.629 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -9.718 1.577 -4.482 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -9.767 0.276 -3.288 1.00 0.00 H new ATOM 834 N ASN A 57 -11.623 -4.023 -3.234 1.00 0.00 N ATOM 835 CA ASN A 57 -11.736 -5.397 -2.756 1.00 0.00 C ATOM 836 C ASN A 57 -10.500 -5.632 -1.884 1.00 0.00 C ATOM 837 O ASN A 57 -9.463 -5.028 -2.152 1.00 0.00 O ATOM 838 CB ASN A 57 -11.774 -6.407 -3.910 1.00 0.00 C ATOM 839 CG ASN A 57 -11.940 -7.822 -3.367 1.00 0.00 C ATOM 840 OD1 ASN A 57 -13.045 -8.240 -3.043 1.00 0.00 O ATOM 841 ND2 ASN A 57 -10.849 -8.568 -3.220 1.00 0.00 N ATOM 0 H ASN A 57 -10.780 -3.578 -2.871 1.00 0.00 H new ATOM 0 HA ASN A 57 -12.666 -5.537 -2.205 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -12.597 -6.169 -4.584 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -10.855 -6.339 -4.493 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -10.923 -9.508 -2.831 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -9.939 -8.200 -3.496 1.00 0.00 H new ATOM 848 N GLY A 58 -10.572 -6.464 -0.839 1.00 0.00 N ATOM 849 CA GLY A 58 -9.428 -6.685 0.037 1.00 0.00 C ATOM 850 C GLY A 58 -9.475 -8.067 0.691 1.00 0.00 C ATOM 851 O GLY A 58 -10.565 -8.550 0.991 1.00 0.00 O ATOM 0 H GLY A 58 -11.408 -6.990 -0.584 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -8.506 -6.585 -0.536 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -9.408 -5.917 0.810 1.00 0.00 H new ATOM 855 N PRO A 59 -8.312 -8.702 0.919 1.00 0.00 N ATOM 856 CA PRO A 59 -8.214 -10.015 1.540 1.00 0.00 C ATOM 857 C PRO A 59 -8.455 -9.925 3.048 1.00 0.00 C ATOM 858 O PRO A 59 -8.398 -8.846 3.642 1.00 0.00 O ATOM 859 CB PRO A 59 -6.789 -10.489 1.236 1.00 0.00 C ATOM 860 CG PRO A 59 -6.000 -9.181 1.213 1.00 0.00 C ATOM 861 CD PRO A 59 -6.988 -8.199 0.587 1.00 0.00 C ATOM 0 HA PRO A 59 -8.963 -10.707 1.157 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -6.418 -11.173 1.999 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -6.731 -11.014 0.283 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -5.702 -8.871 2.215 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -5.088 -9.269 0.622 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -6.842 -7.193 0.981 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -6.851 -8.142 -0.493 1.00 0.00 H new ATOM 869 N THR A 60 -8.726 -11.079 3.665 1.00 0.00 N ATOM 870 CA THR A 60 -9.142 -11.186 5.056 1.00 0.00 C ATOM 871 C THR A 60 -8.521 -12.432 5.700 1.00 0.00 C ATOM 872 O THR A 60 -9.153 -13.077 6.533 1.00 0.00 O ATOM 873 CB THR A 60 -10.681 -11.231 5.091 1.00 0.00 C ATOM 874 OG1 THR A 60 -11.149 -12.186 4.160 1.00 0.00 O ATOM 875 CG2 THR A 60 -11.299 -9.879 4.720 1.00 0.00 C ATOM 0 H THR A 60 -8.659 -11.982 3.196 1.00 0.00 H new ATOM 0 HA THR A 60 -8.796 -10.326 5.630 1.00 0.00 H new ATOM 0 HB THR A 60 -10.973 -11.491 6.109 1.00 0.00 H new ATOM 0 HG1 THR A 60 -12.128 -12.215 4.185 1.00 0.00 H new ATOM 0 HG21 THR A 60 -12.386 -9.953 4.757 1.00 0.00 H new ATOM 0 HG22 THR A 60 -10.963 -9.119 5.426 1.00 0.00 H new ATOM 0 HG23 THR A 60 -10.988 -9.601 3.713 1.00 0.00 H new ATOM 883 N LYS A 61 -7.294 -12.794 5.306 1.00 0.00 N ATOM 884 CA LYS A 61 -6.622 -13.991 5.804 1.00 0.00 C ATOM 885 C LYS A 61 -5.095 -13.855 5.689 1.00 0.00 C ATOM 886 O LYS A 61 -4.383 -14.842 5.519 1.00 0.00 O ATOM 887 CB LYS A 61 -7.179 -15.219 5.051 1.00 0.00 C ATOM 888 CG LYS A 61 -7.851 -16.229 5.986 1.00 0.00 C ATOM 889 CD LYS A 61 -6.843 -16.792 7.002 1.00 0.00 C ATOM 890 CE LYS A 61 -7.355 -18.059 7.703 1.00 0.00 C ATOM 891 NZ LYS A 61 -7.349 -19.238 6.813 1.00 0.00 N ATOM 0 H LYS A 61 -6.742 -12.262 4.633 1.00 0.00 H new ATOM 0 HA LYS A 61 -6.825 -14.124 6.867 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -7.899 -14.886 4.304 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -6.367 -15.710 4.515 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -8.676 -15.749 6.513 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -8.278 -17.044 5.401 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -5.906 -17.017 6.492 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -6.624 -16.031 7.751 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -6.735 -18.263 8.576 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -8.368 -17.886 8.065 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -7.622 -20.083 7.354 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -8.025 -19.091 6.037 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -6.395 -19.372 6.420 1.00 0.00 H new ATOM 905 N CYS A 62 -4.607 -12.617 5.792 1.00 0.00 N ATOM 906 CA CYS A 62 -3.247 -12.220 5.463 1.00 0.00 C ATOM 907 C CYS A 62 -2.866 -12.661 4.044 1.00 0.00 C ATOM 908 O CYS A 62 -3.736 -12.839 3.196 1.00 0.00 O ATOM 909 CB CYS A 62 -2.245 -12.653 6.512 1.00 0.00 C ATOM 910 SG CYS A 62 -2.824 -12.498 8.226 1.00 0.00 S ATOM 0 H CYS A 62 -5.176 -11.837 6.121 1.00 0.00 H new ATOM 0 HA CYS A 62 -3.215 -11.130 5.471 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -1.973 -13.692 6.328 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -1.338 -12.060 6.395 1.00 0.00 H new ATOM 0 HG CYS A 62 -1.890 -12.897 9.037 1.00 0.00 H new ATOM 915 N GLY A 63 -1.563 -12.771 3.773 1.00 0.00 N ATOM 916 CA GLY A 63 -1.019 -13.378 2.562 1.00 0.00 C ATOM 917 C GLY A 63 -1.285 -12.575 1.288 1.00 0.00 C ATOM 918 O GLY A 63 -1.090 -13.083 0.188 1.00 0.00 O ATOM 0 H GLY A 63 -0.841 -12.431 4.408 1.00 0.00 H new ATOM 0 HA2 GLY A 63 0.057 -13.502 2.682 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -1.444 -14.375 2.446 1.00 0.00 H new ATOM 922 N GLY A 64 -1.723 -11.320 1.427 1.00 0.00 N ATOM 923 CA GLY A 64 -2.092 -10.472 0.306 1.00 0.00 C ATOM 924 C GLY A 64 -0.932 -9.611 -0.189 1.00 0.00 C ATOM 925 O GLY A 64 -0.870 -9.272 -1.365 1.00 0.00 O ATOM 0 H GLY A 64 -1.830 -10.866 2.334 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -2.452 -11.095 -0.513 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -2.919 -9.826 0.601 1.00 0.00 H new ATOM 929 N CYS A 65 -0.061 -9.198 0.737 1.00 0.00 N ATOM 930 CA CYS A 65 0.890 -8.105 0.549 1.00 0.00 C ATOM 931 C CYS A 65 2.272 -8.573 0.994 1.00 0.00 C ATOM 932 O CYS A 65 3.241 -8.527 0.240 1.00 0.00 O ATOM 933 CB CYS A 65 0.432 -6.918 1.363 1.00 0.00 C ATOM 934 SG CYS A 65 -1.338 -6.582 1.089 1.00 0.00 S ATOM 0 H CYS A 65 0.001 -9.627 1.660 1.00 0.00 H new ATOM 0 HA CYS A 65 0.943 -7.811 -0.499 1.00 0.00 H new ATOM 0 HB2 CYS A 65 0.610 -7.108 2.421 1.00 0.00 H new ATOM 0 HB3 CYS A 65 1.019 -6.040 1.094 1.00 0.00 H new ATOM 0 HG CYS A 65 -1.701 -5.558 1.803 1.00 0.00 H new ATOM 939 N HIS A 66 2.341 -9.064 2.232 1.00 0.00 N ATOM 940 CA HIS A 66 3.462 -9.840 2.714 1.00 0.00 C ATOM 941 C HIS A 66 3.620 -11.068 1.830 1.00 0.00 C ATOM 942 O HIS A 66 2.698 -11.883 1.772 1.00 0.00 O ATOM 943 CB HIS A 66 3.171 -10.324 4.136 1.00 0.00 C ATOM 944 CG HIS A 66 2.987 -9.216 5.121 1.00 0.00 C ATOM 945 ND1 HIS A 66 4.003 -8.498 5.686 1.00 0.00 N ATOM 946 CD2 HIS A 66 1.806 -8.737 5.616 1.00 0.00 C ATOM 947 CE1 HIS A 66 3.442 -7.571 6.474 1.00 0.00 C ATOM 948 NE2 HIS A 66 2.105 -7.678 6.465 1.00 0.00 N ATOM 0 H HIS A 66 1.608 -8.927 2.928 1.00 0.00 H new ATOM 0 HA HIS A 66 4.363 -9.226 2.698 1.00 0.00 H new ATOM 0 HB2 HIS A 66 2.272 -10.941 4.124 1.00 0.00 H new ATOM 0 HB3 HIS A 66 3.990 -10.961 4.468 1.00 0.00 H new ATOM 0 HD1 HIS A 66 5.002 -8.641 5.536 1.00 0.00 H new ATOM 0 HD2 HIS A 66 0.820 -9.113 5.389 1.00 0.00 H new ATOM 0 HE1 HIS A 66 3.993 -6.835 7.041 1.00 0.00 H new ATOM 956 N ILE A 67 4.783 -11.260 1.211 1.00 0.00 N ATOM 957 CA ILE A 67 5.058 -12.502 0.497 1.00 0.00 C ATOM 958 C ILE A 67 5.501 -13.556 1.527 1.00 0.00 C ATOM 959 O ILE A 67 6.595 -14.107 1.422 1.00 0.00 O ATOM 960 CB ILE A 67 6.084 -12.253 -0.628 1.00 0.00 C ATOM 961 CG1 ILE A 67 5.785 -10.983 -1.454 1.00 0.00 C ATOM 962 CG2 ILE A 67 6.159 -13.471 -1.562 1.00 0.00 C ATOM 963 CD1 ILE A 67 4.393 -10.953 -2.097 1.00 0.00 C ATOM 0 H ILE A 67 5.542 -10.579 1.190 1.00 0.00 H new ATOM 0 HA ILE A 67 4.168 -12.884 -0.003 1.00 0.00 H new ATOM 0 HB ILE A 67 7.045 -12.097 -0.137 1.00 0.00 H new ATOM 0 HG12 ILE A 67 5.891 -10.112 -0.808 1.00 0.00 H new ATOM 0 HG13 ILE A 67 6.536 -10.891 -2.239 1.00 0.00 H new ATOM 0 HG21 ILE A 67 6.887 -13.280 -2.351 1.00 0.00 H new ATOM 0 HG22 ILE A 67 6.463 -14.349 -0.992 1.00 0.00 H new ATOM 0 HG23 ILE A 67 5.180 -13.649 -2.007 1.00 0.00 H new ATOM 0 HD11 ILE A 67 4.271 -10.026 -2.657 1.00 0.00 H new ATOM 0 HD12 ILE A 67 4.286 -11.802 -2.773 1.00 0.00 H new ATOM 0 HD13 ILE A 67 3.632 -11.010 -1.319 1.00 0.00 H new ATOM 975 N LYS A 68 4.675 -13.789 2.556 1.00 0.00 N ATOM 976 CA LYS A 68 4.983 -14.567 3.754 1.00 0.00 C ATOM 977 C LYS A 68 3.915 -14.290 4.817 1.00 0.00 C ATOM 978 O LYS A 68 3.870 -15.042 5.814 1.00 0.00 O ATOM 979 CB LYS A 68 6.353 -14.167 4.331 1.00 0.00 C ATOM 980 CG LYS A 68 7.452 -15.221 4.177 1.00 0.00 C ATOM 981 CD LYS A 68 8.768 -14.553 4.597 1.00 0.00 C ATOM 982 CE LYS A 68 9.962 -15.506 4.502 1.00 0.00 C ATOM 983 NZ LYS A 68 11.227 -14.802 4.802 1.00 0.00 N ATOM 984 OXT LYS A 68 3.223 -13.251 4.740 1.00 0.00 O ATOM 0 H LYS A 68 3.725 -13.418 2.572 1.00 0.00 H new ATOM 0 HA LYS A 68 5.002 -15.623 3.484 1.00 0.00 H new ATOM 0 HB2 LYS A 68 6.681 -13.248 3.845 1.00 0.00 H new ATOM 0 HB3 LYS A 68 6.232 -13.942 5.391 1.00 0.00 H new ATOM 0 HG2 LYS A 68 7.244 -16.091 4.800 1.00 0.00 H new ATOM 0 HG3 LYS A 68 7.509 -15.573 3.147 1.00 0.00 H new ATOM 0 HD2 LYS A 68 8.949 -13.684 3.965 1.00 0.00 H new ATOM 0 HD3 LYS A 68 8.677 -14.189 5.621 1.00 0.00 H new ATOM 0 HE2 LYS A 68 9.828 -16.333 5.199 1.00 0.00 H new ATOM 0 HE3 LYS A 68 10.010 -15.936 3.502 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 12.021 -15.470 4.731 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 11.363 -14.028 4.121 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 11.187 -14.412 5.765 1.00 0.00 H new