USER MOD reduce.3.24.130724 H: found=0, std=0, add=496, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 485 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 8 ASN : amide:sc= -2.22! C(o=-2.3!,f=-5.8!) USER MOD Set 1.2: A 45 HIS : no HD1:sc= 0 X(o=-2.3,f=-2.3) USER MOD Set 1.3: A 66 HIS : no HE2:sc= -0.0809 K(o=-2.3,f=-7.4!) USER MOD Set 2.1: A 20 HIS : no HD1:sc= -1.27 X(o=-1.2,f=-1.7) USER MOD Set 2.2: A 53 HIS : no HE2:sc= 0.0375 K(o=-1.2,f=-4.6!) USER MOD Set 3.1: A 17 HIS : no HE2:sc= 0 X(o=-0.24,f=-0.4) USER MOD Set 3.2: A 30 HIS : no HD1:sc= -0.241 K(o=-0.24,f=-1.1) USER MOD Single : A 5 THR OG1 : rot 38:sc= 1.7 USER MOD Single : A 6 TYR OH : rot 89:sc= 1.82 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ -138:sc= 1.31 (180deg=0.246) USER MOD Single : A 12 ASN : amide:sc= -1.37 K(o=-1.4,f=-0.61) 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=-0.00215 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.0679 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+ -168:sc=-0.00389 (180deg=-0.11) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ -176:sc= 0.0191 (180deg=-0.0521) USER MOD Single : A 49 CYS SG : rot 180:sc= -0.234 USER MOD Single : A 50 LYS NZ :NH3+ 179:sc= 2.22 (180deg=2.22) USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 52 CYS SG : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ -137:sc= -0.052 (180deg=-0.968) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 56 ASN : amide:sc= -0.036 K(o=-0.036,f=-1.3) USER MOD Single : A 57 ASN : amide:sc= -0.345 K(o=-0.35,f=-2.8!) USER MOD Single : A 60 THR OG1 : rot 180:sc= 0.00804 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= -0.0889 USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 13 N ASP A 2 8.767 2.062 -9.327 1.00 0.00 N ATOM 14 CA ASP A 2 7.772 1.141 -9.843 1.00 0.00 C ATOM 15 C ASP A 2 7.928 -0.242 -9.202 1.00 0.00 C ATOM 16 O ASP A 2 8.475 -1.162 -9.801 1.00 0.00 O ATOM 17 CB ASP A 2 7.802 1.131 -11.383 1.00 0.00 C ATOM 18 CG ASP A 2 9.174 0.924 -12.014 1.00 0.00 C ATOM 19 OD1 ASP A 2 10.139 1.520 -11.481 1.00 0.00 O ATOM 20 OD2 ASP A 2 9.207 0.273 -13.080 1.00 0.00 O ATOM 0 HA ASP A 2 6.774 1.480 -9.564 1.00 0.00 H new ATOM 0 HB2 ASP A 2 7.137 0.343 -11.736 1.00 0.00 H new ATOM 0 HB3 ASP A 2 7.395 2.076 -11.743 1.00 0.00 H new ATOM 25 N VAL A 3 7.384 -0.345 -7.983 1.00 0.00 N ATOM 26 CA VAL A 3 7.322 -1.487 -7.071 1.00 0.00 C ATOM 27 C VAL A 3 8.455 -1.346 -6.049 1.00 0.00 C ATOM 28 O VAL A 3 9.590 -1.047 -6.416 1.00 0.00 O ATOM 29 CB VAL A 3 7.308 -2.873 -7.757 1.00 0.00 C ATOM 30 CG1 VAL A 3 7.152 -3.990 -6.713 1.00 0.00 C ATOM 31 CG2 VAL A 3 6.152 -3.029 -8.760 1.00 0.00 C ATOM 0 H VAL A 3 6.925 0.465 -7.568 1.00 0.00 H new ATOM 0 HA VAL A 3 6.354 -1.458 -6.570 1.00 0.00 H new ATOM 0 HB VAL A 3 8.257 -2.949 -8.287 1.00 0.00 H new ATOM 0 HG11 VAL A 3 7.144 -4.958 -7.214 1.00 0.00 H new ATOM 0 HG12 VAL A 3 7.985 -3.951 -6.011 1.00 0.00 H new ATOM 0 HG13 VAL A 3 6.216 -3.854 -6.172 1.00 0.00 H new ATOM 0 HG21 VAL A 3 6.192 -4.021 -9.210 1.00 0.00 H new ATOM 0 HG22 VAL A 3 5.201 -2.904 -8.242 1.00 0.00 H new ATOM 0 HG23 VAL A 3 6.242 -2.273 -9.540 1.00 0.00 H new ATOM 41 N VAL A 4 8.142 -1.526 -4.764 1.00 0.00 N ATOM 42 CA VAL A 4 9.106 -1.496 -3.666 1.00 0.00 C ATOM 43 C VAL A 4 8.852 -2.715 -2.786 1.00 0.00 C ATOM 44 O VAL A 4 7.816 -3.370 -2.920 1.00 0.00 O ATOM 45 CB VAL A 4 8.984 -0.164 -2.903 1.00 0.00 C ATOM 46 CG1 VAL A 4 9.812 -0.121 -1.607 1.00 0.00 C ATOM 47 CG2 VAL A 4 9.442 1.002 -3.782 1.00 0.00 C ATOM 0 H VAL A 4 7.187 -1.701 -4.452 1.00 0.00 H new ATOM 0 HA VAL A 4 10.132 -1.547 -4.030 1.00 0.00 H new ATOM 0 HB VAL A 4 7.929 -0.078 -2.641 1.00 0.00 H new ATOM 0 HG11 VAL A 4 9.679 0.846 -1.122 1.00 0.00 H new ATOM 0 HG12 VAL A 4 9.479 -0.913 -0.936 1.00 0.00 H new ATOM 0 HG13 VAL A 4 10.866 -0.266 -1.844 1.00 0.00 H new ATOM 0 HG21 VAL A 4 9.349 1.935 -3.226 1.00 0.00 H new ATOM 0 HG22 VAL A 4 10.483 0.854 -4.070 1.00 0.00 H new ATOM 0 HG23 VAL A 4 8.821 1.049 -4.677 1.00 0.00 H new ATOM 57 N THR A 5 9.782 -3.019 -1.874 1.00 0.00 N ATOM 58 CA THR A 5 9.440 -3.751 -0.677 1.00 0.00 C ATOM 59 C THR A 5 9.900 -3.033 0.586 1.00 0.00 C ATOM 60 O THR A 5 10.957 -2.407 0.603 1.00 0.00 O ATOM 61 CB THR A 5 9.967 -5.191 -0.725 1.00 0.00 C ATOM 62 OG1 THR A 5 9.539 -5.822 0.460 1.00 0.00 O ATOM 63 CG2 THR A 5 11.491 -5.296 -0.826 1.00 0.00 C ATOM 0 H THR A 5 10.767 -2.766 -1.952 1.00 0.00 H new ATOM 0 HA THR A 5 8.352 -3.800 -0.638 1.00 0.00 H new ATOM 0 HB THR A 5 9.578 -5.663 -1.627 1.00 0.00 H new ATOM 0 HG1 THR A 5 8.633 -5.521 0.682 1.00 0.00 H new ATOM 0 HG21 THR A 5 11.782 -6.346 -0.855 1.00 0.00 H new ATOM 0 HG22 THR A 5 11.830 -4.800 -1.735 1.00 0.00 H new ATOM 0 HG23 THR A 5 11.947 -4.817 0.040 1.00 0.00 H new ATOM 71 N TYR A 6 9.089 -3.154 1.643 1.00 0.00 N ATOM 72 CA TYR A 6 9.482 -2.766 2.990 1.00 0.00 C ATOM 73 C TYR A 6 10.493 -3.743 3.594 1.00 0.00 C ATOM 74 O TYR A 6 11.193 -3.381 4.534 1.00 0.00 O ATOM 75 CB TYR A 6 8.255 -2.659 3.904 1.00 0.00 C ATOM 76 CG TYR A 6 7.305 -1.543 3.526 1.00 0.00 C ATOM 77 CD1 TYR A 6 7.758 -0.212 3.481 1.00 0.00 C ATOM 78 CD2 TYR A 6 6.016 -1.855 3.067 1.00 0.00 C ATOM 79 CE1 TYR A 6 6.953 0.783 2.902 1.00 0.00 C ATOM 80 CE2 TYR A 6 5.197 -0.856 2.524 1.00 0.00 C ATOM 81 CZ TYR A 6 5.655 0.469 2.468 1.00 0.00 C ATOM 82 OH TYR A 6 4.979 1.364 1.701 1.00 0.00 O ATOM 0 H TYR A 6 8.141 -3.525 1.582 1.00 0.00 H new ATOM 0 HA TYR A 6 9.960 -1.790 2.914 1.00 0.00 H new ATOM 0 HB2 TYR A 6 7.715 -3.606 3.883 1.00 0.00 H new ATOM 0 HB3 TYR A 6 8.590 -2.506 4.930 1.00 0.00 H new ATOM 0 HD1 TYR A 6 8.724 0.045 3.891 1.00 0.00 H new ATOM 0 HD2 TYR A 6 5.653 -2.870 3.133 1.00 0.00 H new ATOM 0 HE1 TYR A 6 7.332 1.788 2.791 1.00 0.00 H new ATOM 0 HE2 TYR A 6 4.215 -1.105 2.149 1.00 0.00 H new ATOM 0 HH TYR A 6 5.178 1.201 0.755 1.00 0.00 H new ATOM 92 N GLU A 7 10.522 -4.996 3.115 1.00 0.00 N ATOM 93 CA GLU A 7 11.363 -6.057 3.666 1.00 0.00 C ATOM 94 C GLU A 7 11.154 -6.251 5.177 1.00 0.00 C ATOM 95 O GLU A 7 12.037 -6.679 5.917 1.00 0.00 O ATOM 96 CB GLU A 7 12.815 -5.767 3.329 1.00 0.00 C ATOM 97 CG GLU A 7 13.699 -7.019 3.265 1.00 0.00 C ATOM 98 CD GLU A 7 15.158 -6.653 3.027 1.00 0.00 C ATOM 99 OE1 GLU A 7 15.434 -6.129 1.926 1.00 0.00 O ATOM 100 OE2 GLU A 7 15.966 -6.899 3.949 1.00 0.00 O ATOM 0 H GLU A 7 9.953 -5.299 2.324 1.00 0.00 H new ATOM 0 HA GLU A 7 11.070 -7.002 3.208 1.00 0.00 H new ATOM 0 HB2 GLU A 7 12.859 -5.253 2.369 1.00 0.00 H new ATOM 0 HB3 GLU A 7 13.222 -5.084 4.075 1.00 0.00 H new ATOM 0 HG2 GLU A 7 13.609 -7.578 4.196 1.00 0.00 H new ATOM 0 HG3 GLU A 7 13.350 -7.673 2.465 1.00 0.00 H new ATOM 107 N ASN A 8 9.945 -5.941 5.635 1.00 0.00 N ATOM 108 CA ASN A 8 9.542 -6.102 7.021 1.00 0.00 C ATOM 109 C ASN A 8 9.727 -7.558 7.429 1.00 0.00 C ATOM 110 O ASN A 8 9.637 -8.469 6.598 1.00 0.00 O ATOM 111 CB ASN A 8 8.096 -5.654 7.247 1.00 0.00 C ATOM 112 CG ASN A 8 7.121 -6.615 6.586 1.00 0.00 C ATOM 113 OD1 ASN A 8 6.774 -7.654 7.141 1.00 0.00 O ATOM 114 ND2 ASN A 8 6.704 -6.313 5.365 1.00 0.00 N ATOM 0 H ASN A 8 9.207 -5.564 5.040 1.00 0.00 H new ATOM 0 HA ASN A 8 10.171 -5.465 7.642 1.00 0.00 H new ATOM 0 HB2 ASN A 8 7.891 -5.600 8.316 1.00 0.00 H new ATOM 0 HB3 ASN A 8 7.954 -4.651 6.844 1.00 0.00 H new ATOM 0 HD21 ASN A 8 6.082 -6.949 4.867 1.00 0.00 H new ATOM 0 HD22 ASN A 8 7.005 -5.444 4.924 1.00 0.00 H new ATOM 121 N LYS A 9 10.011 -7.761 8.714 1.00 0.00 N ATOM 122 CA LYS A 9 10.530 -9.029 9.189 1.00 0.00 C ATOM 123 C LYS A 9 9.420 -10.079 9.263 1.00 0.00 C ATOM 124 O LYS A 9 9.654 -11.256 9.004 1.00 0.00 O ATOM 125 CB LYS A 9 11.239 -8.845 10.539 1.00 0.00 C ATOM 126 CG LYS A 9 12.148 -7.603 10.533 1.00 0.00 C ATOM 127 CD LYS A 9 13.243 -7.664 11.607 1.00 0.00 C ATOM 128 CE LYS A 9 14.409 -8.560 11.159 1.00 0.00 C ATOM 129 NZ LYS A 9 15.511 -8.577 12.143 1.00 0.00 N ATOM 0 H LYS A 9 9.888 -7.057 9.442 1.00 0.00 H new ATOM 0 HA LYS A 9 11.269 -9.395 8.476 1.00 0.00 H new ATOM 0 HB2 LYS A 9 10.497 -8.750 11.331 1.00 0.00 H new ATOM 0 HB3 LYS A 9 11.833 -9.731 10.763 1.00 0.00 H new ATOM 0 HG2 LYS A 9 12.612 -7.503 9.552 1.00 0.00 H new ATOM 0 HG3 LYS A 9 11.540 -6.712 10.690 1.00 0.00 H new ATOM 0 HD2 LYS A 9 13.611 -6.659 11.813 1.00 0.00 H new ATOM 0 HD3 LYS A 9 12.823 -8.046 12.537 1.00 0.00 H new ATOM 0 HE2 LYS A 9 14.046 -9.576 11.006 1.00 0.00 H new ATOM 0 HE3 LYS A 9 14.787 -8.208 10.199 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 16.274 -9.194 11.799 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 15.877 -7.612 12.271 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 15.159 -8.937 13.053 1.00 0.00 H new ATOM 143 N LYS A 10 8.205 -9.634 9.599 1.00 0.00 N ATOM 144 CA LYS A 10 6.982 -10.421 9.519 1.00 0.00 C ATOM 145 C LYS A 10 6.901 -11.136 8.170 1.00 0.00 C ATOM 146 O LYS A 10 6.538 -12.311 8.109 1.00 0.00 O ATOM 147 CB LYS A 10 5.795 -9.473 9.769 1.00 0.00 C ATOM 148 CG LYS A 10 4.433 -9.822 9.152 1.00 0.00 C ATOM 149 CD LYS A 10 3.576 -10.805 9.961 1.00 0.00 C ATOM 150 CE LYS A 10 4.035 -12.268 9.968 1.00 0.00 C ATOM 151 NZ LYS A 10 4.032 -12.868 8.620 1.00 0.00 N ATOM 0 H LYS A 10 8.047 -8.687 9.944 1.00 0.00 H new ATOM 0 HA LYS A 10 6.964 -11.205 10.276 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.659 -9.391 10.847 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.079 -8.485 9.407 1.00 0.00 H new ATOM 0 HG2 LYS A 10 3.868 -8.900 9.016 1.00 0.00 H new ATOM 0 HG3 LYS A 10 4.600 -10.243 8.160 1.00 0.00 H new ATOM 0 HD2 LYS A 10 3.537 -10.455 10.992 1.00 0.00 H new ATOM 0 HD3 LYS A 10 2.558 -10.769 9.574 1.00 0.00 H new ATOM 0 HE2 LYS A 10 5.040 -12.328 10.387 1.00 0.00 H new ATOM 0 HE3 LYS A 10 3.382 -12.847 10.621 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 3.648 -13.833 8.670 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 3.442 -12.293 7.985 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 5.004 -12.902 8.253 1.00 0.00 H new ATOM 165 N GLY A 11 7.157 -10.427 7.076 1.00 0.00 N ATOM 166 CA GLY A 11 7.133 -10.999 5.747 1.00 0.00 C ATOM 167 C GLY A 11 7.215 -9.852 4.760 1.00 0.00 C ATOM 168 O GLY A 11 6.289 -9.041 4.704 1.00 0.00 O ATOM 0 H GLY A 11 7.388 -9.434 7.093 1.00 0.00 H new ATOM 0 HA2 GLY A 11 7.969 -11.685 5.609 1.00 0.00 H new ATOM 0 HA3 GLY A 11 6.220 -11.574 5.593 1.00 0.00 H new ATOM 172 N ASN A 12 8.331 -9.774 4.034 1.00 0.00 N ATOM 173 CA ASN A 12 8.642 -8.737 3.059 1.00 0.00 C ATOM 174 C ASN A 12 7.388 -8.422 2.240 1.00 0.00 C ATOM 175 O ASN A 12 6.927 -9.230 1.435 1.00 0.00 O ATOM 176 CB ASN A 12 9.768 -9.204 2.133 1.00 0.00 C ATOM 177 CG ASN A 12 11.068 -9.619 2.831 1.00 0.00 C ATOM 178 OD1 ASN A 12 11.949 -10.174 2.187 1.00 0.00 O ATOM 179 ND2 ASN A 12 11.224 -9.376 4.135 1.00 0.00 N ATOM 0 H ASN A 12 9.075 -10.467 4.116 1.00 0.00 H new ATOM 0 HA ASN A 12 8.971 -7.838 3.581 1.00 0.00 H new ATOM 0 HB2 ASN A 12 9.406 -10.048 1.547 1.00 0.00 H new ATOM 0 HB3 ASN A 12 9.994 -8.401 1.431 1.00 0.00 H new ATOM 0 HD21 ASN A 12 12.085 -9.654 4.606 1.00 0.00 H new ATOM 0 HD22 ASN A 12 10.482 -8.913 4.660 1.00 0.00 H new ATOM 186 N VAL A 13 6.816 -7.249 2.495 1.00 0.00 N ATOM 187 CA VAL A 13 5.672 -6.742 1.759 1.00 0.00 C ATOM 188 C VAL A 13 6.247 -6.160 0.490 1.00 0.00 C ATOM 189 O VAL A 13 6.911 -5.125 0.567 1.00 0.00 O ATOM 190 CB VAL A 13 4.922 -5.672 2.570 1.00 0.00 C ATOM 191 CG1 VAL A 13 4.082 -4.748 1.676 1.00 0.00 C ATOM 192 CG2 VAL A 13 3.988 -6.343 3.572 1.00 0.00 C ATOM 0 H VAL A 13 7.141 -6.619 3.229 1.00 0.00 H new ATOM 0 HA VAL A 13 4.943 -7.525 1.552 1.00 0.00 H new ATOM 0 HB VAL A 13 5.677 -5.072 3.079 1.00 0.00 H new ATOM 0 HG11 VAL A 13 3.571 -4.010 2.294 1.00 0.00 H new ATOM 0 HG12 VAL A 13 4.733 -4.239 0.965 1.00 0.00 H new ATOM 0 HG13 VAL A 13 3.344 -5.339 1.133 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.459 -5.580 4.144 1.00 0.00 H new ATOM 0 HG22 VAL A 13 3.266 -6.962 3.039 1.00 0.00 H new ATOM 0 HG23 VAL A 13 4.570 -6.967 4.251 1.00 0.00 H new ATOM 202 N THR A 14 6.012 -6.815 -0.644 1.00 0.00 N ATOM 203 CA THR A 14 6.258 -6.199 -1.929 1.00 0.00 C ATOM 204 C THR A 14 4.984 -5.424 -2.227 1.00 0.00 C ATOM 205 O THR A 14 3.888 -5.964 -2.073 1.00 0.00 O ATOM 206 CB THR A 14 6.650 -7.236 -2.994 1.00 0.00 C ATOM 207 OG1 THR A 14 6.987 -6.577 -4.199 1.00 0.00 O ATOM 208 CG2 THR A 14 5.572 -8.284 -3.287 1.00 0.00 C ATOM 0 H THR A 14 5.653 -7.769 -0.691 1.00 0.00 H new ATOM 0 HA THR A 14 7.115 -5.526 -1.929 1.00 0.00 H new ATOM 0 HB THR A 14 7.502 -7.775 -2.580 1.00 0.00 H new ATOM 0 HG1 THR A 14 7.238 -7.240 -4.875 1.00 0.00 H new ATOM 0 HG21 THR A 14 5.933 -8.974 -4.049 1.00 0.00 H new ATOM 0 HG22 THR A 14 5.345 -8.837 -2.375 1.00 0.00 H new ATOM 0 HG23 THR A 14 4.670 -7.788 -3.645 1.00 0.00 H new ATOM 216 N PHE A 15 5.118 -4.136 -2.530 1.00 0.00 N ATOM 217 CA PHE A 15 3.986 -3.275 -2.784 1.00 0.00 C ATOM 218 C PHE A 15 4.197 -2.582 -4.115 1.00 0.00 C ATOM 219 O PHE A 15 5.233 -1.956 -4.361 1.00 0.00 O ATOM 220 CB PHE A 15 3.760 -2.289 -1.637 1.00 0.00 C ATOM 221 CG PHE A 15 4.891 -1.331 -1.344 1.00 0.00 C ATOM 222 CD1 PHE A 15 5.972 -1.764 -0.560 1.00 0.00 C ATOM 223 CD2 PHE A 15 4.803 0.016 -1.745 1.00 0.00 C ATOM 224 CE1 PHE A 15 6.915 -0.836 -0.102 1.00 0.00 C ATOM 225 CE2 PHE A 15 5.769 0.938 -1.312 1.00 0.00 C ATOM 226 CZ PHE A 15 6.797 0.515 -0.454 1.00 0.00 C ATOM 0 H PHE A 15 6.021 -3.667 -2.604 1.00 0.00 H new ATOM 0 HA PHE A 15 3.075 -3.870 -2.840 1.00 0.00 H new ATOM 0 HB2 PHE A 15 2.866 -1.706 -1.859 1.00 0.00 H new ATOM 0 HB3 PHE A 15 3.552 -2.859 -0.732 1.00 0.00 H new ATOM 0 HD1 PHE A 15 6.076 -2.810 -0.311 1.00 0.00 H new ATOM 0 HD2 PHE A 15 3.994 0.339 -2.384 1.00 0.00 H new ATOM 0 HE1 PHE A 15 7.734 -1.162 0.523 1.00 0.00 H new ATOM 0 HE2 PHE A 15 5.722 1.967 -1.637 1.00 0.00 H new ATOM 0 HZ PHE A 15 7.501 1.235 -0.063 1.00 0.00 H new ATOM 236 N ASP A 16 3.186 -2.722 -4.964 1.00 0.00 N ATOM 237 CA ASP A 16 2.956 -1.908 -6.128 1.00 0.00 C ATOM 238 C ASP A 16 3.047 -0.427 -5.784 1.00 0.00 C ATOM 239 O ASP A 16 2.876 -0.012 -4.638 1.00 0.00 O ATOM 240 CB ASP A 16 1.547 -2.209 -6.623 1.00 0.00 C ATOM 241 CG ASP A 16 1.376 -3.661 -7.022 1.00 0.00 C ATOM 242 OD1 ASP A 16 1.389 -4.491 -6.086 1.00 0.00 O ATOM 243 OD2 ASP A 16 1.255 -3.895 -8.243 1.00 0.00 O ATOM 0 H ASP A 16 2.476 -3.444 -4.844 1.00 0.00 H new ATOM 0 HA ASP A 16 3.708 -2.131 -6.885 1.00 0.00 H new ATOM 0 HB2 ASP A 16 0.829 -1.962 -5.841 1.00 0.00 H new ATOM 0 HB3 ASP A 16 1.320 -1.571 -7.477 1.00 0.00 H new ATOM 248 N HIS A 17 3.291 0.369 -6.820 1.00 0.00 N ATOM 249 CA HIS A 17 3.457 1.801 -6.695 1.00 0.00 C ATOM 250 C HIS A 17 3.005 2.434 -8.005 1.00 0.00 C ATOM 251 O HIS A 17 1.919 2.999 -8.080 1.00 0.00 O ATOM 252 CB HIS A 17 4.922 2.080 -6.357 1.00 0.00 C ATOM 253 CG HIS A 17 5.221 3.543 -6.209 1.00 0.00 C ATOM 254 ND1 HIS A 17 5.664 4.395 -7.196 1.00 0.00 N ATOM 255 CD2 HIS A 17 4.851 4.301 -5.138 1.00 0.00 C ATOM 256 CE1 HIS A 17 5.561 5.647 -6.713 1.00 0.00 C ATOM 257 NE2 HIS A 17 5.064 5.637 -5.468 1.00 0.00 N ATOM 0 H HIS A 17 3.379 0.028 -7.777 1.00 0.00 H new ATOM 0 HA HIS A 17 2.855 2.233 -5.896 1.00 0.00 H new ATOM 0 HB2 HIS A 17 5.180 1.567 -5.431 1.00 0.00 H new ATOM 0 HB3 HIS A 17 5.556 1.663 -7.140 1.00 0.00 H new ATOM 0 HD1 HIS A 17 6.006 4.128 -8.119 1.00 0.00 H new ATOM 0 HD2 HIS A 17 4.462 3.931 -4.201 1.00 0.00 H new ATOM 0 HE1 HIS A 17 5.841 6.538 -7.255 1.00 0.00 H new ATOM 265 N LYS A 18 3.810 2.277 -9.061 1.00 0.00 N ATOM 266 CA LYS A 18 3.478 2.752 -10.395 1.00 0.00 C ATOM 267 C LYS A 18 2.110 2.230 -10.823 1.00 0.00 C ATOM 268 O LYS A 18 1.245 3.014 -11.184 1.00 0.00 O ATOM 269 CB LYS A 18 4.581 2.345 -11.377 1.00 0.00 C ATOM 270 CG LYS A 18 4.139 2.575 -12.825 1.00 0.00 C ATOM 271 CD LYS A 18 5.321 2.495 -13.794 1.00 0.00 C ATOM 272 CE LYS A 18 4.781 2.624 -15.225 1.00 0.00 C ATOM 273 NZ LYS A 18 5.863 2.670 -16.224 1.00 0.00 N ATOM 0 H LYS A 18 4.716 1.812 -9.006 1.00 0.00 H new ATOM 0 HA LYS A 18 3.418 3.840 -10.390 1.00 0.00 H new ATOM 0 HB2 LYS A 18 5.484 2.920 -11.173 1.00 0.00 H new ATOM 0 HB3 LYS A 18 4.832 1.294 -11.232 1.00 0.00 H new ATOM 0 HG2 LYS A 18 3.391 1.831 -13.100 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.663 3.552 -12.910 1.00 0.00 H new ATOM 0 HD2 LYS A 18 6.037 3.290 -13.585 1.00 0.00 H new ATOM 0 HD3 LYS A 18 5.849 1.549 -13.671 1.00 0.00 H new ATOM 0 HE2 LYS A 18 4.124 1.782 -15.441 1.00 0.00 H new ATOM 0 HE3 LYS A 18 4.177 3.528 -15.304 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 5.453 2.757 -17.176 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 6.476 3.489 -16.034 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 6.425 1.797 -16.168 1.00 0.00 H new ATOM 287 N ALA A 19 1.909 0.914 -10.768 1.00 0.00 N ATOM 288 CA ALA A 19 0.632 0.281 -11.078 1.00 0.00 C ATOM 289 C ALA A 19 -0.538 1.007 -10.409 1.00 0.00 C ATOM 290 O ALA A 19 -1.468 1.461 -11.074 1.00 0.00 O ATOM 291 CB ALA A 19 0.677 -1.150 -10.568 1.00 0.00 C ATOM 0 H ALA A 19 2.638 0.252 -10.504 1.00 0.00 H new ATOM 0 HA ALA A 19 0.478 0.317 -12.156 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -0.269 -1.645 -10.789 1.00 0.00 H new ATOM 0 HB2 ALA A 19 1.490 -1.686 -11.058 1.00 0.00 H new ATOM 0 HB3 ALA A 19 0.842 -1.147 -9.491 1.00 0.00 H new ATOM 297 N HIS A 20 -0.482 1.128 -9.078 1.00 0.00 N ATOM 298 CA HIS A 20 -1.499 1.839 -8.324 1.00 0.00 C ATOM 299 C HIS A 20 -1.600 3.272 -8.857 1.00 0.00 C ATOM 300 O HIS A 20 -2.691 3.807 -9.023 1.00 0.00 O ATOM 301 CB HIS A 20 -1.174 1.807 -6.820 1.00 0.00 C ATOM 302 CG HIS A 20 -1.349 0.456 -6.155 1.00 0.00 C ATOM 303 ND1 HIS A 20 -1.262 -0.774 -6.765 1.00 0.00 N ATOM 304 CD2 HIS A 20 -1.826 0.239 -4.887 1.00 0.00 C ATOM 305 CE1 HIS A 20 -1.682 -1.696 -5.880 1.00 0.00 C ATOM 306 NE2 HIS A 20 -2.054 -1.134 -4.718 1.00 0.00 N ATOM 0 H HIS A 20 0.266 0.737 -8.505 1.00 0.00 H new ATOM 0 HA HIS A 20 -2.467 1.353 -8.450 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -0.144 2.134 -6.679 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -1.810 2.531 -6.311 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -1.998 1.001 -4.141 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -1.716 -2.757 -6.079 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -2.423 -1.604 -3.891 1.00 0.00 H new ATOM 314 N ALA A 21 -0.458 3.889 -9.161 1.00 0.00 N ATOM 315 CA ALA A 21 -0.423 5.265 -9.641 1.00 0.00 C ATOM 316 C ALA A 21 -1.192 5.417 -10.952 1.00 0.00 C ATOM 317 O ALA A 21 -2.040 6.280 -11.072 1.00 0.00 O ATOM 318 CB ALA A 21 1.012 5.776 -9.788 1.00 0.00 C ATOM 0 H ALA A 21 0.460 3.451 -9.082 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.917 5.880 -8.888 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.997 6.805 -10.148 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.513 5.737 -8.821 1.00 0.00 H new ATOM 0 HB3 ALA A 21 1.550 5.150 -10.500 1.00 0.00 H new ATOM 324 N GLU A 22 -0.914 4.589 -11.946 1.00 0.00 N ATOM 325 CA GLU A 22 -1.516 4.703 -13.266 1.00 0.00 C ATOM 326 C GLU A 22 -2.984 4.282 -13.225 1.00 0.00 C ATOM 327 O GLU A 22 -3.820 4.904 -13.877 1.00 0.00 O ATOM 328 CB GLU A 22 -0.678 3.985 -14.335 1.00 0.00 C ATOM 329 CG GLU A 22 -0.433 2.488 -14.109 1.00 0.00 C ATOM 330 CD GLU A 22 0.655 1.960 -15.037 1.00 0.00 C ATOM 331 OE1 GLU A 22 1.785 2.493 -14.954 1.00 0.00 O ATOM 332 OE2 GLU A 22 0.345 1.035 -15.816 1.00 0.00 O ATOM 0 H GLU A 22 -0.259 3.812 -11.859 1.00 0.00 H new ATOM 0 HA GLU A 22 -1.514 5.750 -13.570 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -1.172 4.110 -15.299 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.289 4.484 -14.405 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -0.144 2.317 -13.072 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -1.358 1.936 -14.278 1.00 0.00 H new ATOM 339 N LYS A 23 -3.312 3.249 -12.444 1.00 0.00 N ATOM 340 CA LYS A 23 -4.691 2.843 -12.245 1.00 0.00 C ATOM 341 C LYS A 23 -5.513 3.949 -11.576 1.00 0.00 C ATOM 342 O LYS A 23 -6.583 4.293 -12.072 1.00 0.00 O ATOM 343 CB LYS A 23 -4.737 1.516 -11.470 1.00 0.00 C ATOM 344 CG LYS A 23 -4.106 0.356 -12.266 1.00 0.00 C ATOM 345 CD LYS A 23 -4.974 -0.095 -13.449 1.00 0.00 C ATOM 346 CE LYS A 23 -6.142 -0.998 -13.024 1.00 0.00 C ATOM 347 NZ LYS A 23 -5.728 -2.408 -12.900 1.00 0.00 N ATOM 0 H LYS A 23 -2.631 2.681 -11.940 1.00 0.00 H new ATOM 0 HA LYS A 23 -5.155 2.675 -13.217 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -4.212 1.632 -10.522 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -5.772 1.271 -11.233 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -3.128 0.665 -12.636 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -3.942 -0.490 -11.598 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -5.368 0.784 -13.960 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -4.351 -0.629 -14.167 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -6.541 -0.651 -12.071 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -6.947 -0.919 -13.754 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -6.544 -2.985 -12.612 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -5.371 -2.747 -13.816 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -4.977 -2.488 -12.185 1.00 0.00 H new ATOM 361 N LEU A 24 -5.045 4.488 -10.448 1.00 0.00 N ATOM 362 CA LEU A 24 -5.760 5.536 -9.735 1.00 0.00 C ATOM 363 C LEU A 24 -5.510 6.915 -10.349 1.00 0.00 C ATOM 364 O LEU A 24 -6.445 7.572 -10.802 1.00 0.00 O ATOM 365 CB LEU A 24 -5.329 5.560 -8.267 1.00 0.00 C ATOM 366 CG LEU A 24 -5.889 4.447 -7.375 1.00 0.00 C ATOM 367 CD1 LEU A 24 -7.388 4.636 -7.110 1.00 0.00 C ATOM 368 CD2 LEU A 24 -5.615 3.006 -7.812 1.00 0.00 C ATOM 0 H LEU A 24 -4.167 4.210 -10.010 1.00 0.00 H new ATOM 0 HA LEU A 24 -6.824 5.312 -9.812 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.241 5.513 -8.230 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.621 6.520 -7.841 1.00 0.00 H new ATOM 0 HG LEU A 24 -5.316 4.569 -6.456 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -7.750 3.828 -6.474 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -7.552 5.591 -6.611 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -7.929 4.623 -8.056 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -6.064 2.317 -7.097 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -6.046 2.837 -8.799 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -4.539 2.836 -7.853 1.00 0.00 H new ATOM 380 N GLY A 25 -4.261 7.381 -10.301 1.00 0.00 N ATOM 381 CA GLY A 25 -3.873 8.727 -10.680 1.00 0.00 C ATOM 382 C GLY A 25 -2.554 9.071 -9.995 1.00 0.00 C ATOM 383 O GLY A 25 -1.491 8.936 -10.598 1.00 0.00 O ATOM 0 H GLY A 25 -3.475 6.811 -9.988 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.766 8.798 -11.762 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -4.646 9.438 -10.389 1.00 0.00 H new ATOM 387 N CYS A 26 -2.626 9.509 -8.734 1.00 0.00 N ATOM 388 CA CYS A 26 -1.474 9.913 -7.911 1.00 0.00 C ATOM 389 C CYS A 26 -1.977 10.445 -6.569 1.00 0.00 C ATOM 390 O CYS A 26 -1.579 9.993 -5.492 1.00 0.00 O ATOM 391 CB CYS A 26 -0.638 10.988 -8.595 1.00 0.00 C ATOM 392 SG CYS A 26 1.059 10.993 -7.970 1.00 0.00 S ATOM 0 H CYS A 26 -3.514 9.596 -8.240 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.841 9.037 -7.765 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.631 10.817 -9.672 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -1.092 11.965 -8.430 1.00 0.00 H new ATOM 0 HG CYS A 26 1.742 11.919 -8.576 1.00 0.00 H new ATOM 397 N ASP A 27 -2.929 11.366 -6.714 1.00 0.00 N ATOM 398 CA ASP A 27 -3.849 11.938 -5.748 1.00 0.00 C ATOM 399 C ASP A 27 -4.172 10.952 -4.636 1.00 0.00 C ATOM 400 O ASP A 27 -4.123 11.283 -3.454 1.00 0.00 O ATOM 401 CB ASP A 27 -5.130 12.316 -6.519 1.00 0.00 C ATOM 402 CG ASP A 27 -5.791 11.153 -7.276 1.00 0.00 C ATOM 403 OD1 ASP A 27 -5.048 10.221 -7.684 1.00 0.00 O ATOM 404 OD2 ASP A 27 -7.027 11.210 -7.426 1.00 0.00 O ATOM 0 H ASP A 27 -3.088 11.777 -7.634 1.00 0.00 H new ATOM 0 HA ASP A 27 -3.401 12.811 -5.273 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -5.852 12.731 -5.816 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -4.889 13.105 -7.231 1.00 0.00 H new ATOM 409 N ALA A 28 -4.493 9.729 -5.052 1.00 0.00 N ATOM 410 CA ALA A 28 -4.836 8.603 -4.214 1.00 0.00 C ATOM 411 C ALA A 28 -3.915 8.456 -3.000 1.00 0.00 C ATOM 412 O ALA A 28 -4.387 8.081 -1.927 1.00 0.00 O ATOM 413 CB ALA A 28 -4.803 7.353 -5.088 1.00 0.00 C ATOM 0 H ALA A 28 -4.520 9.493 -6.044 1.00 0.00 H new ATOM 0 HA ALA A 28 -5.831 8.760 -3.798 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -5.058 6.481 -4.486 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -5.524 7.457 -5.899 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -3.804 7.227 -5.505 1.00 0.00 H new ATOM 419 N CYS A 29 -2.616 8.722 -3.173 1.00 0.00 N ATOM 420 CA CYS A 29 -1.619 8.572 -2.116 1.00 0.00 C ATOM 421 C CYS A 29 -0.801 9.848 -1.892 1.00 0.00 C ATOM 422 O CYS A 29 -0.398 10.110 -0.760 1.00 0.00 O ATOM 423 CB CYS A 29 -0.712 7.415 -2.432 1.00 0.00 C ATOM 424 SG CYS A 29 -1.645 5.865 -2.689 1.00 0.00 S ATOM 0 H CYS A 29 -2.228 9.049 -4.058 1.00 0.00 H new ATOM 0 HA CYS A 29 -2.155 8.376 -1.187 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -0.133 7.642 -3.327 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -0.000 7.279 -1.618 1.00 0.00 H new ATOM 0 HG CYS A 29 -0.817 4.900 -2.960 1.00 0.00 H new ATOM 429 N HIS A 30 -0.511 10.628 -2.942 1.00 0.00 N ATOM 430 CA HIS A 30 0.312 11.829 -2.846 1.00 0.00 C ATOM 431 C HIS A 30 -0.419 12.983 -3.523 1.00 0.00 C ATOM 432 O HIS A 30 -0.695 12.912 -4.717 1.00 0.00 O ATOM 433 CB HIS A 30 1.661 11.620 -3.532 1.00 0.00 C ATOM 434 CG HIS A 30 2.438 10.418 -3.069 1.00 0.00 C ATOM 435 ND1 HIS A 30 3.450 10.399 -2.136 1.00 0.00 N ATOM 436 CD2 HIS A 30 2.583 9.304 -3.831 1.00 0.00 C ATOM 437 CE1 HIS A 30 4.209 9.304 -2.381 1.00 0.00 C ATOM 438 NE2 HIS A 30 3.718 8.621 -3.424 1.00 0.00 N ATOM 0 H HIS A 30 -0.846 10.437 -3.886 1.00 0.00 H new ATOM 0 HA HIS A 30 0.488 12.052 -1.794 1.00 0.00 H new ATOM 0 HB2 HIS A 30 1.494 11.533 -4.606 1.00 0.00 H new ATOM 0 HB3 HIS A 30 2.271 12.509 -3.375 1.00 0.00 H new ATOM 0 HD2 HIS A 30 1.920 8.999 -4.627 1.00 0.00 H new ATOM 0 HE1 HIS A 30 5.085 9.022 -1.816 1.00 0.00 H new ATOM 0 HE2 HIS A 30 4.102 7.770 -3.835 1.00 0.00 H new ATOM 446 N GLU A 31 -0.690 14.055 -2.776 1.00 0.00 N ATOM 447 CA GLU A 31 -1.397 15.216 -3.311 1.00 0.00 C ATOM 448 C GLU A 31 -0.415 16.121 -4.044 1.00 0.00 C ATOM 449 O GLU A 31 -0.489 16.329 -5.252 1.00 0.00 O ATOM 450 CB GLU A 31 -2.098 15.995 -2.185 1.00 0.00 C ATOM 451 CG GLU A 31 -2.867 15.051 -1.268 1.00 0.00 C ATOM 452 CD GLU A 31 -3.876 15.822 -0.427 1.00 0.00 C ATOM 453 OE1 GLU A 31 -4.889 16.257 -1.015 1.00 0.00 O ATOM 454 OE2 GLU A 31 -3.592 15.997 0.778 1.00 0.00 O ATOM 0 H GLU A 31 -0.428 14.141 -1.794 1.00 0.00 H new ATOM 0 HA GLU A 31 -2.159 14.870 -4.010 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -1.359 16.549 -1.606 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -2.781 16.728 -2.615 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -3.382 14.297 -1.863 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -2.172 14.522 -0.616 1.00 0.00 H new ATOM 461 N GLY A 32 0.492 16.677 -3.247 1.00 0.00 N ATOM 462 CA GLY A 32 1.533 17.595 -3.677 1.00 0.00 C ATOM 463 C GLY A 32 2.875 16.874 -3.675 1.00 0.00 C ATOM 464 O GLY A 32 3.014 15.810 -4.277 1.00 0.00 O ATOM 0 H GLY A 32 0.520 16.491 -2.245 1.00 0.00 H new ATOM 0 HA2 GLY A 32 1.311 17.972 -4.676 1.00 0.00 H new ATOM 0 HA3 GLY A 32 1.570 18.458 -3.012 1.00 0.00 H new ATOM 468 N THR A 33 3.865 17.439 -2.981 1.00 0.00 N ATOM 469 CA THR A 33 5.174 16.833 -2.818 1.00 0.00 C ATOM 470 C THR A 33 5.034 15.400 -2.284 1.00 0.00 C ATOM 471 O THR A 33 4.458 15.229 -1.213 1.00 0.00 O ATOM 472 CB THR A 33 5.966 17.693 -1.826 1.00 0.00 C ATOM 473 OG1 THR A 33 5.762 19.060 -2.131 1.00 0.00 O ATOM 474 CG2 THR A 33 7.461 17.369 -1.872 1.00 0.00 C ATOM 0 H THR A 33 3.772 18.341 -2.514 1.00 0.00 H new ATOM 0 HA THR A 33 5.691 16.784 -3.776 1.00 0.00 H new ATOM 0 HB THR A 33 5.609 17.475 -0.819 1.00 0.00 H new ATOM 0 HG1 THR A 33 6.265 19.615 -1.499 1.00 0.00 H new ATOM 0 HG21 THR A 33 7.992 17.997 -1.156 1.00 0.00 H new ATOM 0 HG22 THR A 33 7.614 16.320 -1.618 1.00 0.00 H new ATOM 0 HG23 THR A 33 7.844 17.559 -2.875 1.00 0.00 H new ATOM 482 N PRO A 34 5.548 14.375 -2.985 1.00 0.00 N ATOM 483 CA PRO A 34 5.536 13.025 -2.463 1.00 0.00 C ATOM 484 C PRO A 34 6.513 12.917 -1.290 1.00 0.00 C ATOM 485 O PRO A 34 6.080 12.759 -0.158 1.00 0.00 O ATOM 486 CB PRO A 34 5.858 12.097 -3.631 1.00 0.00 C ATOM 487 CG PRO A 34 6.554 12.994 -4.647 1.00 0.00 C ATOM 488 CD PRO A 34 6.097 14.419 -4.327 1.00 0.00 C ATOM 0 HA PRO A 34 4.566 12.738 -2.057 1.00 0.00 H new ATOM 0 HB2 PRO A 34 6.502 11.275 -3.319 1.00 0.00 H new ATOM 0 HB3 PRO A 34 4.954 11.653 -4.047 1.00 0.00 H new ATOM 0 HG2 PRO A 34 7.638 12.904 -4.570 1.00 0.00 H new ATOM 0 HG3 PRO A 34 6.282 12.716 -5.665 1.00 0.00 H new ATOM 0 HD2 PRO A 34 6.932 15.118 -4.384 1.00 0.00 H new ATOM 0 HD3 PRO A 34 5.348 14.758 -5.043 1.00 0.00 H new ATOM 496 N ALA A 35 7.821 13.028 -1.562 1.00 0.00 N ATOM 497 CA ALA A 35 8.887 12.923 -0.564 1.00 0.00 C ATOM 498 C ALA A 35 8.741 11.655 0.286 1.00 0.00 C ATOM 499 O ALA A 35 8.794 11.705 1.513 1.00 0.00 O ATOM 500 CB ALA A 35 8.957 14.198 0.286 1.00 0.00 C ATOM 0 H ALA A 35 8.172 13.197 -2.505 1.00 0.00 H new ATOM 0 HA ALA A 35 9.839 12.830 -1.086 1.00 0.00 H new ATOM 0 HB1 ALA A 35 9.755 14.101 1.022 1.00 0.00 H new ATOM 0 HB2 ALA A 35 9.159 15.054 -0.358 1.00 0.00 H new ATOM 0 HB3 ALA A 35 8.007 14.346 0.799 1.00 0.00 H new ATOM 506 N LYS A 36 8.602 10.519 -0.405 1.00 0.00 N ATOM 507 CA LYS A 36 8.271 9.208 0.130 1.00 0.00 C ATOM 508 C LYS A 36 7.068 9.228 1.082 1.00 0.00 C ATOM 509 O LYS A 36 6.301 10.183 1.079 1.00 0.00 O ATOM 510 CB LYS A 36 9.526 8.512 0.674 1.00 0.00 C ATOM 511 CG LYS A 36 10.049 9.085 1.996 1.00 0.00 C ATOM 512 CD LYS A 36 10.676 7.980 2.857 1.00 0.00 C ATOM 513 CE LYS A 36 11.880 7.300 2.185 1.00 0.00 C ATOM 514 NZ LYS A 36 11.946 5.860 2.503 1.00 0.00 N ATOM 0 H LYS A 36 8.727 10.497 -1.417 1.00 0.00 H new ATOM 0 HA LYS A 36 7.918 8.584 -0.691 1.00 0.00 H new ATOM 0 HB2 LYS A 36 9.307 7.453 0.813 1.00 0.00 H new ATOM 0 HB3 LYS A 36 10.316 8.579 -0.074 1.00 0.00 H new ATOM 0 HG2 LYS A 36 10.789 9.860 1.795 1.00 0.00 H new ATOM 0 HG3 LYS A 36 9.232 9.558 2.541 1.00 0.00 H new ATOM 0 HD2 LYS A 36 10.992 8.405 3.810 1.00 0.00 H new ATOM 0 HD3 LYS A 36 9.919 7.228 3.079 1.00 0.00 H new ATOM 0 HE2 LYS A 36 11.815 7.431 1.105 1.00 0.00 H new ATOM 0 HE3 LYS A 36 12.800 7.786 2.510 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 12.771 5.438 2.031 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 12.034 5.735 3.532 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 11.080 5.391 2.170 1.00 0.00 H new ATOM 528 N ILE A 37 6.874 8.160 1.864 1.00 0.00 N ATOM 529 CA ILE A 37 5.808 8.113 2.870 1.00 0.00 C ATOM 530 C ILE A 37 6.264 7.340 4.097 1.00 0.00 C ATOM 531 O ILE A 37 6.127 7.812 5.222 1.00 0.00 O ATOM 532 CB ILE A 37 4.488 7.509 2.332 1.00 0.00 C ATOM 533 CG1 ILE A 37 4.152 7.968 0.908 1.00 0.00 C ATOM 534 CG2 ILE A 37 3.352 7.869 3.302 1.00 0.00 C ATOM 535 CD1 ILE A 37 2.767 7.535 0.415 1.00 0.00 C ATOM 0 H ILE A 37 7.443 7.315 1.819 1.00 0.00 H new ATOM 0 HA ILE A 37 5.600 9.148 3.140 1.00 0.00 H new ATOM 0 HB ILE A 37 4.612 6.428 2.273 1.00 0.00 H new ATOM 0 HG12 ILE A 37 4.216 9.055 0.865 1.00 0.00 H new ATOM 0 HG13 ILE A 37 4.906 7.577 0.225 1.00 0.00 H new ATOM 0 HG21 ILE A 37 2.415 7.450 2.936 1.00 0.00 H new ATOM 0 HG22 ILE A 37 3.572 7.460 4.288 1.00 0.00 H new ATOM 0 HG23 ILE A 37 3.262 8.953 3.371 1.00 0.00 H new ATOM 0 HD11 ILE A 37 2.611 7.901 -0.600 1.00 0.00 H new ATOM 0 HD12 ILE A 37 2.702 6.447 0.422 1.00 0.00 H new ATOM 0 HD13 ILE A 37 2.001 7.949 1.071 1.00 0.00 H new ATOM 547 N ALA A 38 6.770 6.134 3.846 1.00 0.00 N ATOM 548 CA ALA A 38 7.064 5.110 4.837 1.00 0.00 C ATOM 549 C ALA A 38 5.758 4.613 5.455 1.00 0.00 C ATOM 550 O ALA A 38 5.385 4.967 6.573 1.00 0.00 O ATOM 551 CB ALA A 38 8.089 5.597 5.863 1.00 0.00 C ATOM 0 H ALA A 38 6.996 5.833 2.898 1.00 0.00 H new ATOM 0 HA ALA A 38 7.538 4.256 4.354 1.00 0.00 H new ATOM 0 HB1 ALA A 38 8.283 4.806 6.587 1.00 0.00 H new ATOM 0 HB2 ALA A 38 9.017 5.859 5.354 1.00 0.00 H new ATOM 0 HB3 ALA A 38 7.698 6.473 6.380 1.00 0.00 H new ATOM 557 N ILE A 39 5.026 3.805 4.683 1.00 0.00 N ATOM 558 CA ILE A 39 3.807 3.177 5.155 1.00 0.00 C ATOM 559 C ILE A 39 4.184 1.953 5.983 1.00 0.00 C ATOM 560 O ILE A 39 4.288 0.830 5.490 1.00 0.00 O ATOM 561 CB ILE A 39 2.849 2.922 3.990 1.00 0.00 C ATOM 562 CG1 ILE A 39 2.310 4.255 3.456 1.00 0.00 C ATOM 563 CG2 ILE A 39 1.688 2.003 4.368 1.00 0.00 C ATOM 564 CD1 ILE A 39 1.456 5.074 4.431 1.00 0.00 C ATOM 0 H ILE A 39 5.267 3.574 3.719 1.00 0.00 H new ATOM 0 HA ILE A 39 3.243 3.832 5.820 1.00 0.00 H new ATOM 0 HB ILE A 39 3.419 2.412 3.214 1.00 0.00 H new ATOM 0 HG12 ILE A 39 3.156 4.867 3.143 1.00 0.00 H new ATOM 0 HG13 ILE A 39 1.716 4.053 2.565 1.00 0.00 H new ATOM 0 HG21 ILE A 39 1.042 1.858 3.502 1.00 0.00 H new ATOM 0 HG22 ILE A 39 2.078 1.039 4.695 1.00 0.00 H new ATOM 0 HG23 ILE A 39 1.115 2.455 5.177 1.00 0.00 H new ATOM 0 HD11 ILE A 39 1.131 5.994 3.945 1.00 0.00 H new ATOM 0 HD12 ILE A 39 0.583 4.492 4.727 1.00 0.00 H new ATOM 0 HD13 ILE A 39 2.046 5.319 5.314 1.00 0.00 H new ATOM 576 N ASP A 40 4.370 2.237 7.266 1.00 0.00 N ATOM 577 CA ASP A 40 4.689 1.286 8.323 1.00 0.00 C ATOM 578 C ASP A 40 3.368 0.775 8.881 1.00 0.00 C ATOM 579 O ASP A 40 2.330 1.393 8.633 1.00 0.00 O ATOM 580 CB ASP A 40 5.458 1.958 9.472 1.00 0.00 C ATOM 581 CG ASP A 40 6.773 2.626 9.088 1.00 0.00 C ATOM 582 OD1 ASP A 40 7.266 2.377 7.966 1.00 0.00 O ATOM 583 OD2 ASP A 40 7.267 3.377 9.957 1.00 0.00 O ATOM 0 H ASP A 40 4.298 3.192 7.617 1.00 0.00 H new ATOM 0 HA ASP A 40 5.309 0.489 7.912 1.00 0.00 H new ATOM 0 HB2 ASP A 40 4.811 2.707 9.928 1.00 0.00 H new ATOM 0 HB3 ASP A 40 5.663 1.207 10.235 1.00 0.00 H new ATOM 588 N LYS A 41 3.401 -0.298 9.677 1.00 0.00 N ATOM 589 CA LYS A 41 2.235 -0.959 10.241 1.00 0.00 C ATOM 590 C LYS A 41 1.193 0.041 10.733 1.00 0.00 C ATOM 591 O LYS A 41 0.016 -0.061 10.396 1.00 0.00 O ATOM 592 CB LYS A 41 2.674 -1.944 11.328 1.00 0.00 C ATOM 593 CG LYS A 41 3.402 -1.356 12.549 1.00 0.00 C ATOM 594 CD LYS A 41 4.032 -2.535 13.297 1.00 0.00 C ATOM 595 CE LYS A 41 4.636 -2.218 14.668 1.00 0.00 C ATOM 596 NZ LYS A 41 5.178 -3.444 15.298 1.00 0.00 N ATOM 0 H LYS A 41 4.277 -0.742 9.953 1.00 0.00 H new ATOM 0 HA LYS A 41 1.740 -1.529 9.454 1.00 0.00 H new ATOM 0 HB2 LYS A 41 1.790 -2.473 11.683 1.00 0.00 H new ATOM 0 HB3 LYS A 41 3.327 -2.686 10.869 1.00 0.00 H new ATOM 0 HG2 LYS A 41 4.165 -0.643 12.238 1.00 0.00 H new ATOM 0 HG3 LYS A 41 2.706 -0.817 13.192 1.00 0.00 H new ATOM 0 HD2 LYS A 41 3.271 -3.305 13.427 1.00 0.00 H new ATOM 0 HD3 LYS A 41 4.813 -2.962 12.668 1.00 0.00 H new ATOM 0 HE2 LYS A 41 5.429 -1.478 14.559 1.00 0.00 H new ATOM 0 HE3 LYS A 41 3.876 -1.778 15.313 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 5.583 -3.207 16.226 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 4.414 -4.138 15.420 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 5.919 -3.848 14.690 1.00 0.00 H new ATOM 610 N LYS A 42 1.665 1.031 11.492 1.00 0.00 N ATOM 611 CA LYS A 42 0.893 2.174 11.957 1.00 0.00 C ATOM 612 C LYS A 42 -0.102 2.675 10.917 1.00 0.00 C ATOM 613 O LYS A 42 -1.291 2.761 11.198 1.00 0.00 O ATOM 614 CB LYS A 42 1.842 3.330 12.320 1.00 0.00 C ATOM 615 CG LYS A 42 2.168 3.430 13.808 1.00 0.00 C ATOM 616 CD LYS A 42 2.985 2.239 14.325 1.00 0.00 C ATOM 617 CE LYS A 42 3.481 2.477 15.759 1.00 0.00 C ATOM 618 NZ LYS A 42 4.524 3.524 15.831 1.00 0.00 N ATOM 0 H LYS A 42 2.634 1.055 11.810 1.00 0.00 H new ATOM 0 HA LYS A 42 0.331 1.839 12.829 1.00 0.00 H new ATOM 0 HB2 LYS A 42 2.771 3.210 11.763 1.00 0.00 H new ATOM 0 HB3 LYS A 42 1.394 4.269 11.994 1.00 0.00 H new ATOM 0 HG2 LYS A 42 2.722 4.350 13.992 1.00 0.00 H new ATOM 0 HG3 LYS A 42 1.239 3.499 14.374 1.00 0.00 H new ATOM 0 HD2 LYS A 42 2.374 1.337 14.295 1.00 0.00 H new ATOM 0 HD3 LYS A 42 3.838 2.068 13.668 1.00 0.00 H new ATOM 0 HE2 LYS A 42 2.639 2.764 16.389 1.00 0.00 H new ATOM 0 HE3 LYS A 42 3.878 1.545 16.162 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 4.968 3.508 16.771 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 5.246 3.345 15.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 4.092 4.456 15.668 1.00 0.00 H new ATOM 632 N SER A 43 0.396 3.052 9.745 1.00 0.00 N ATOM 633 CA SER A 43 -0.420 3.595 8.677 1.00 0.00 C ATOM 634 C SER A 43 -1.030 2.439 7.888 1.00 0.00 C ATOM 635 O SER A 43 -2.247 2.352 7.726 1.00 0.00 O ATOM 636 CB SER A 43 0.452 4.498 7.800 1.00 0.00 C ATOM 637 OG SER A 43 1.102 5.456 8.614 1.00 0.00 O ATOM 0 H SER A 43 1.387 2.987 9.512 1.00 0.00 H new ATOM 0 HA SER A 43 -1.237 4.200 9.070 1.00 0.00 H new ATOM 0 HB2 SER A 43 1.189 3.901 7.263 1.00 0.00 H new ATOM 0 HB3 SER A 43 -0.161 4.998 7.050 1.00 0.00 H new ATOM 0 HG SER A 43 1.662 6.034 8.055 1.00 0.00 H new ATOM 643 N ALA A 44 -0.158 1.544 7.424 1.00 0.00 N ATOM 644 CA ALA A 44 -0.432 0.405 6.568 1.00 0.00 C ATOM 645 C ALA A 44 -1.687 -0.346 6.990 1.00 0.00 C ATOM 646 O ALA A 44 -2.588 -0.554 6.174 1.00 0.00 O ATOM 647 CB ALA A 44 0.781 -0.522 6.594 1.00 0.00 C ATOM 0 H ALA A 44 0.833 1.607 7.659 1.00 0.00 H new ATOM 0 HA ALA A 44 -0.614 0.766 5.556 1.00 0.00 H new ATOM 0 HB1 ALA A 44 0.593 -1.385 5.955 1.00 0.00 H new ATOM 0 HB2 ALA A 44 1.657 0.015 6.230 1.00 0.00 H new ATOM 0 HB3 ALA A 44 0.960 -0.858 7.615 1.00 0.00 H new ATOM 653 N HIS A 45 -1.731 -0.749 8.265 1.00 0.00 N ATOM 654 CA HIS A 45 -2.806 -1.572 8.786 1.00 0.00 C ATOM 655 C HIS A 45 -4.001 -0.724 9.223 1.00 0.00 C ATOM 656 O HIS A 45 -5.090 -1.268 9.405 1.00 0.00 O ATOM 657 CB HIS A 45 -2.289 -2.435 9.943 1.00 0.00 C ATOM 658 CG HIS A 45 -1.757 -3.781 9.521 1.00 0.00 C ATOM 659 ND1 HIS A 45 -2.311 -4.970 9.920 1.00 0.00 N ATOM 660 CD2 HIS A 45 -0.662 -4.070 8.740 1.00 0.00 C ATOM 661 CE1 HIS A 45 -1.569 -5.951 9.394 1.00 0.00 C ATOM 662 NE2 HIS A 45 -0.551 -5.466 8.664 1.00 0.00 N ATOM 0 H HIS A 45 -1.020 -0.510 8.956 1.00 0.00 H new ATOM 0 HA HIS A 45 -3.154 -2.227 7.987 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -1.500 -1.891 10.462 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -3.097 -2.585 10.659 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -0.006 -3.352 8.270 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -1.764 -7.003 9.538 1.00 0.00 H new ATOM 0 HE2 HIS A 45 0.156 -6.001 8.160 1.00 0.00 H new ATOM 670 N LYS A 46 -3.822 0.587 9.398 1.00 0.00 N ATOM 671 CA LYS A 46 -4.866 1.476 9.884 1.00 0.00 C ATOM 672 C LYS A 46 -5.671 1.919 8.665 1.00 0.00 C ATOM 673 O LYS A 46 -6.851 1.591 8.548 1.00 0.00 O ATOM 674 CB LYS A 46 -4.191 2.608 10.688 1.00 0.00 C ATOM 675 CG LYS A 46 -5.040 3.738 11.309 1.00 0.00 C ATOM 676 CD LYS A 46 -5.459 4.737 10.230 1.00 0.00 C ATOM 677 CE LYS A 46 -6.064 6.098 10.619 1.00 0.00 C ATOM 678 NZ LYS A 46 -6.272 6.985 9.434 1.00 0.00 N ATOM 0 H LYS A 46 -2.940 1.060 9.203 1.00 0.00 H new ATOM 0 HA LYS A 46 -5.572 1.012 10.573 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -3.635 2.139 11.500 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -3.460 3.078 10.031 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -5.924 3.317 11.788 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -4.469 4.248 12.085 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -4.579 4.939 9.619 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -6.183 4.234 9.589 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -7.017 5.939 11.123 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -5.406 6.595 11.332 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -6.617 7.913 9.752 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -5.371 7.105 8.928 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -6.973 6.555 8.797 1.00 0.00 H new ATOM 692 N ASP A 47 -5.022 2.663 7.769 1.00 0.00 N ATOM 693 CA ASP A 47 -5.648 3.396 6.676 1.00 0.00 C ATOM 694 C ASP A 47 -4.556 3.835 5.706 1.00 0.00 C ATOM 695 O ASP A 47 -4.141 4.992 5.688 1.00 0.00 O ATOM 696 CB ASP A 47 -6.395 4.575 7.286 1.00 0.00 C ATOM 697 CG ASP A 47 -7.053 5.581 6.387 1.00 0.00 C ATOM 698 OD1 ASP A 47 -7.437 5.217 5.257 1.00 0.00 O ATOM 699 OD2 ASP A 47 -7.214 6.685 6.965 1.00 0.00 O ATOM 0 H ASP A 47 -4.008 2.774 7.788 1.00 0.00 H new ATOM 0 HA ASP A 47 -6.360 2.789 6.117 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -7.166 4.169 7.941 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -5.691 5.115 7.919 1.00 0.00 H new ATOM 704 N ALA A 48 -4.066 2.870 4.930 1.00 0.00 N ATOM 705 CA ALA A 48 -3.197 3.116 3.793 1.00 0.00 C ATOM 706 C ALA A 48 -3.287 1.919 2.853 1.00 0.00 C ATOM 707 O ALA A 48 -3.826 2.035 1.757 1.00 0.00 O ATOM 708 CB ALA A 48 -1.764 3.415 4.241 1.00 0.00 C ATOM 0 H ALA A 48 -4.268 1.882 5.080 1.00 0.00 H new ATOM 0 HA ALA A 48 -3.524 4.006 3.255 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -1.139 3.594 3.366 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -1.759 4.299 4.878 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -1.372 2.564 4.798 1.00 0.00 H new ATOM 714 N CYS A 49 -2.822 0.750 3.296 1.00 0.00 N ATOM 715 CA CYS A 49 -2.963 -0.479 2.532 1.00 0.00 C ATOM 716 C CYS A 49 -4.274 -1.166 2.922 1.00 0.00 C ATOM 717 O CYS A 49 -5.129 -1.446 2.079 1.00 0.00 O ATOM 718 CB CYS A 49 -1.777 -1.387 2.736 1.00 0.00 C ATOM 719 SG CYS A 49 -0.150 -0.566 2.694 1.00 0.00 S ATOM 0 H CYS A 49 -2.341 0.634 4.188 1.00 0.00 H new ATOM 0 HA CYS A 49 -2.995 -0.240 1.469 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -1.887 -1.890 3.697 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -1.796 -2.160 1.967 1.00 0.00 H new ATOM 0 HG CYS A 49 0.786 -1.448 2.883 1.00 0.00 H new ATOM 724 N LYS A 50 -4.471 -1.445 4.211 1.00 0.00 N ATOM 725 CA LYS A 50 -5.608 -2.232 4.670 1.00 0.00 C ATOM 726 C LYS A 50 -6.870 -1.362 4.777 1.00 0.00 C ATOM 727 O LYS A 50 -7.500 -1.315 5.836 1.00 0.00 O ATOM 728 CB LYS A 50 -5.236 -2.903 6.001 1.00 0.00 C ATOM 729 CG LYS A 50 -6.146 -4.103 6.303 1.00 0.00 C ATOM 730 CD LYS A 50 -6.196 -4.414 7.806 1.00 0.00 C ATOM 731 CE LYS A 50 -7.374 -3.720 8.515 1.00 0.00 C ATOM 732 NZ LYS A 50 -7.363 -2.248 8.369 1.00 0.00 N ATOM 0 H LYS A 50 -3.851 -1.133 4.958 1.00 0.00 H new ATOM 0 HA LYS A 50 -5.843 -3.012 3.946 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -4.198 -3.233 5.965 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -5.312 -2.176 6.809 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -7.153 -3.896 5.940 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -5.786 -4.978 5.762 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -6.275 -5.492 7.948 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -5.261 -4.099 8.270 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -8.310 -4.110 8.115 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -7.350 -3.973 9.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -8.190 -1.845 8.854 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -6.493 -1.864 8.790 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -7.398 -1.999 7.360 1.00 0.00 H new ATOM 746 N THR A 51 -7.244 -0.689 3.686 1.00 0.00 N ATOM 747 CA THR A 51 -8.423 0.169 3.598 1.00 0.00 C ATOM 748 C THR A 51 -9.006 0.119 2.183 1.00 0.00 C ATOM 749 O THR A 51 -10.173 -0.226 2.007 1.00 0.00 O ATOM 750 CB THR A 51 -8.089 1.588 4.096 1.00 0.00 C ATOM 751 OG1 THR A 51 -9.236 2.407 4.118 1.00 0.00 O ATOM 752 CG2 THR A 51 -6.997 2.299 3.287 1.00 0.00 C ATOM 0 H THR A 51 -6.717 -0.729 2.814 1.00 0.00 H new ATOM 0 HA THR A 51 -9.208 -0.199 4.258 1.00 0.00 H new ATOM 0 HB THR A 51 -7.704 1.439 5.105 1.00 0.00 H new ATOM 0 HG1 THR A 51 -8.994 3.300 4.440 1.00 0.00 H new ATOM 0 HG21 THR A 51 -6.823 3.291 3.704 1.00 0.00 H new ATOM 0 HG22 THR A 51 -6.075 1.720 3.333 1.00 0.00 H new ATOM 0 HG23 THR A 51 -7.316 2.392 2.249 1.00 0.00 H new ATOM 760 N CYS A 52 -8.189 0.401 1.165 1.00 0.00 N ATOM 761 CA CYS A 52 -8.617 0.367 -0.226 1.00 0.00 C ATOM 762 C CYS A 52 -9.172 -1.003 -0.603 1.00 0.00 C ATOM 763 O CYS A 52 -10.262 -1.105 -1.168 1.00 0.00 O ATOM 764 CB CYS A 52 -7.456 0.709 -1.117 1.00 0.00 C ATOM 765 SG CYS A 52 -7.415 2.486 -1.491 1.00 0.00 S ATOM 0 H CYS A 52 -7.210 0.660 1.288 1.00 0.00 H new ATOM 0 HA CYS A 52 -9.413 1.100 -0.357 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -6.524 0.415 -0.633 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -7.527 0.141 -2.045 1.00 0.00 H new ATOM 0 HG CYS A 52 -6.399 2.744 -2.260 1.00 0.00 H new ATOM 770 N HIS A 53 -8.425 -2.064 -0.287 1.00 0.00 N ATOM 771 CA HIS A 53 -8.744 -3.424 -0.709 1.00 0.00 C ATOM 772 C HIS A 53 -9.889 -4.016 0.141 1.00 0.00 C ATOM 773 O HIS A 53 -9.771 -5.131 0.644 1.00 0.00 O ATOM 774 CB HIS A 53 -7.478 -4.315 -0.690 1.00 0.00 C ATOM 775 CG HIS A 53 -6.159 -3.631 -0.975 1.00 0.00 C ATOM 776 ND1 HIS A 53 -5.374 -3.029 -0.021 1.00 0.00 N ATOM 777 CD2 HIS A 53 -5.523 -3.469 -2.183 1.00 0.00 C ATOM 778 CE1 HIS A 53 -4.305 -2.523 -0.647 1.00 0.00 C ATOM 779 NE2 HIS A 53 -4.344 -2.752 -1.959 1.00 0.00 N ATOM 0 H HIS A 53 -7.575 -1.999 0.274 1.00 0.00 H new ATOM 0 HA HIS A 53 -9.100 -3.391 -1.739 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -7.411 -4.789 0.289 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -7.612 -5.112 -1.421 1.00 0.00 H new ATOM 0 HD1 HIS A 53 -5.570 -2.977 0.979 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -5.873 -3.832 -3.138 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -3.507 -1.993 -0.149 1.00 0.00 H new ATOM 787 N LYS A 54 -10.984 -3.269 0.325 1.00 0.00 N ATOM 788 CA LYS A 54 -12.196 -3.692 1.016 1.00 0.00 C ATOM 789 C LYS A 54 -13.285 -4.011 -0.004 1.00 0.00 C ATOM 790 O LYS A 54 -13.837 -5.106 -0.007 1.00 0.00 O ATOM 791 CB LYS A 54 -12.677 -2.600 1.975 1.00 0.00 C ATOM 792 CG LYS A 54 -11.842 -2.660 3.254 1.00 0.00 C ATOM 793 CD LYS A 54 -12.127 -1.515 4.227 1.00 0.00 C ATOM 794 CE LYS A 54 -13.588 -1.402 4.695 1.00 0.00 C ATOM 795 NZ LYS A 54 -14.430 -0.636 3.750 1.00 0.00 N ATOM 0 H LYS A 54 -11.047 -2.312 -0.021 1.00 0.00 H new ATOM 0 HA LYS A 54 -11.975 -4.587 1.597 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -12.581 -1.620 1.508 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -13.733 -2.741 2.207 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -12.031 -3.608 3.757 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -10.785 -2.645 2.989 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -11.490 -1.637 5.103 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -11.841 -0.576 3.753 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -14.004 -2.402 4.819 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -13.616 -0.921 5.673 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -15.047 0.011 4.281 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -13.822 -0.087 3.110 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -15.014 -1.293 3.194 1.00 0.00 H new ATOM 809 N SER A 55 -13.621 -3.025 -0.843 1.00 0.00 N ATOM 810 CA SER A 55 -14.649 -3.195 -1.864 1.00 0.00 C ATOM 811 C SER A 55 -14.129 -4.090 -2.988 1.00 0.00 C ATOM 812 O SER A 55 -14.882 -4.858 -3.581 1.00 0.00 O ATOM 813 CB SER A 55 -15.081 -1.830 -2.412 1.00 0.00 C ATOM 814 OG SER A 55 -15.440 -0.969 -1.346 1.00 0.00 O ATOM 0 H SER A 55 -13.192 -2.100 -0.831 1.00 0.00 H new ATOM 0 HA SER A 55 -15.519 -3.675 -1.416 1.00 0.00 H new ATOM 0 HB2 SER A 55 -14.269 -1.388 -2.989 1.00 0.00 H new ATOM 0 HB3 SER A 55 -15.925 -1.952 -3.091 1.00 0.00 H new ATOM 0 HG SER A 55 -15.713 -0.099 -1.706 1.00 0.00 H new ATOM 820 N ASN A 56 -12.837 -3.959 -3.295 1.00 0.00 N ATOM 821 CA ASN A 56 -12.194 -4.738 -4.340 1.00 0.00 C ATOM 822 C ASN A 56 -12.148 -6.202 -3.918 1.00 0.00 C ATOM 823 O ASN A 56 -12.010 -6.509 -2.736 1.00 0.00 O ATOM 824 CB ASN A 56 -10.770 -4.236 -4.600 1.00 0.00 C ATOM 825 CG ASN A 56 -10.707 -2.779 -5.046 1.00 0.00 C ATOM 826 OD1 ASN A 56 -11.715 -2.087 -5.155 1.00 0.00 O ATOM 827 ND2 ASN A 56 -9.500 -2.292 -5.292 1.00 0.00 N ATOM 0 H ASN A 56 -12.211 -3.307 -2.822 1.00 0.00 H new ATOM 0 HA ASN A 56 -12.770 -4.630 -5.259 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -10.181 -4.355 -3.691 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -10.307 -4.861 -5.364 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -9.391 -1.320 -5.580 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -8.679 -2.889 -5.193 1.00 0.00 H new ATOM 834 N ASN A 57 -12.241 -7.106 -4.891 1.00 0.00 N ATOM 835 CA ASN A 57 -12.234 -8.535 -4.621 1.00 0.00 C ATOM 836 C ASN A 57 -10.791 -8.986 -4.405 1.00 0.00 C ATOM 837 O ASN A 57 -10.016 -9.028 -5.357 1.00 0.00 O ATOM 838 CB ASN A 57 -12.908 -9.290 -5.774 1.00 0.00 C ATOM 839 CG ASN A 57 -13.141 -10.757 -5.415 1.00 0.00 C ATOM 840 OD1 ASN A 57 -12.251 -11.439 -4.919 1.00 0.00 O ATOM 841 ND2 ASN A 57 -14.352 -11.258 -5.641 1.00 0.00 N ATOM 0 H ASN A 57 -12.323 -6.868 -5.879 1.00 0.00 H new ATOM 0 HA ASN A 57 -12.802 -8.757 -3.718 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -13.860 -8.817 -6.015 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -12.286 -9.226 -6.667 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -14.556 -12.228 -5.401 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -15.077 -10.672 -6.055 1.00 0.00 H new ATOM 848 N GLY A 58 -10.418 -9.288 -3.161 1.00 0.00 N ATOM 849 CA GLY A 58 -9.083 -9.741 -2.812 1.00 0.00 C ATOM 850 C GLY A 58 -9.079 -10.207 -1.357 1.00 0.00 C ATOM 851 O GLY A 58 -10.103 -10.090 -0.682 1.00 0.00 O ATOM 0 H GLY A 58 -11.047 -9.222 -2.361 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -8.778 -10.556 -3.469 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -8.364 -8.934 -2.951 1.00 0.00 H new ATOM 855 N PRO A 59 -7.954 -10.750 -0.867 1.00 0.00 N ATOM 856 CA PRO A 59 -7.824 -11.202 0.508 1.00 0.00 C ATOM 857 C PRO A 59 -7.859 -10.008 1.465 1.00 0.00 C ATOM 858 O PRO A 59 -7.421 -8.912 1.123 1.00 0.00 O ATOM 859 CB PRO A 59 -6.487 -11.944 0.566 1.00 0.00 C ATOM 860 CG PRO A 59 -5.668 -11.251 -0.521 1.00 0.00 C ATOM 861 CD PRO A 59 -6.709 -10.932 -1.592 1.00 0.00 C ATOM 0 HA PRO A 59 -8.643 -11.854 0.812 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -6.017 -11.855 1.545 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -6.606 -13.009 0.366 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -5.185 -10.348 -0.147 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -4.880 -11.898 -0.906 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -6.441 -10.033 -2.147 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -6.790 -11.742 -2.317 1.00 0.00 H new ATOM 869 N THR A 60 -8.404 -10.229 2.662 1.00 0.00 N ATOM 870 CA THR A 60 -8.770 -9.184 3.607 1.00 0.00 C ATOM 871 C THR A 60 -7.994 -9.345 4.913 1.00 0.00 C ATOM 872 O THR A 60 -7.586 -8.352 5.512 1.00 0.00 O ATOM 873 CB THR A 60 -10.278 -9.290 3.852 1.00 0.00 C ATOM 874 OG1 THR A 60 -10.601 -10.654 4.071 1.00 0.00 O ATOM 875 CG2 THR A 60 -11.053 -8.771 2.637 1.00 0.00 C ATOM 0 H THR A 60 -8.607 -11.167 3.006 1.00 0.00 H new ATOM 0 HA THR A 60 -8.522 -8.202 3.205 1.00 0.00 H new ATOM 0 HB THR A 60 -10.551 -8.689 4.720 1.00 0.00 H new ATOM 0 HG1 THR A 60 -11.564 -10.740 4.232 1.00 0.00 H new ATOM 0 HG21 THR A 60 -12.123 -8.853 2.826 1.00 0.00 H new ATOM 0 HG22 THR A 60 -10.795 -7.727 2.459 1.00 0.00 H new ATOM 0 HG23 THR A 60 -10.793 -9.363 1.760 1.00 0.00 H new ATOM 883 N LYS A 61 -7.806 -10.595 5.356 1.00 0.00 N ATOM 884 CA LYS A 61 -6.927 -10.906 6.468 1.00 0.00 C ATOM 885 C LYS A 61 -5.474 -10.733 6.020 1.00 0.00 C ATOM 886 O LYS A 61 -4.988 -9.606 5.979 1.00 0.00 O ATOM 887 CB LYS A 61 -7.230 -12.299 7.043 1.00 0.00 C ATOM 888 CG LYS A 61 -8.652 -12.372 7.621 1.00 0.00 C ATOM 889 CD LYS A 61 -8.806 -13.553 8.593 1.00 0.00 C ATOM 890 CE LYS A 61 -8.242 -13.210 9.984 1.00 0.00 C ATOM 891 NZ LYS A 61 -8.278 -14.364 10.908 1.00 0.00 N ATOM 0 H LYS A 61 -8.262 -11.411 4.948 1.00 0.00 H new ATOM 0 HA LYS A 61 -7.103 -10.212 7.290 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -7.115 -13.050 6.261 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -6.506 -12.537 7.823 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -8.884 -11.441 8.139 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -9.371 -12.472 6.808 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -9.859 -13.819 8.681 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -8.289 -14.425 8.194 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -7.214 -12.863 9.881 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -8.815 -12.387 10.412 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -7.888 -14.083 11.830 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -9.261 -14.681 11.030 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -7.710 -15.141 10.515 1.00 0.00 H new ATOM 905 N CYS A 62 -4.773 -11.824 5.690 1.00 0.00 N ATOM 906 CA CYS A 62 -3.348 -11.782 5.375 1.00 0.00 C ATOM 907 C CYS A 62 -3.074 -12.305 3.970 1.00 0.00 C ATOM 908 O CYS A 62 -3.998 -12.531 3.192 1.00 0.00 O ATOM 909 CB CYS A 62 -2.478 -12.456 6.417 1.00 0.00 C ATOM 910 SG CYS A 62 -3.043 -12.373 8.148 1.00 0.00 S ATOM 0 H CYS A 62 -5.181 -12.757 5.635 1.00 0.00 H new ATOM 0 HA CYS A 62 -3.062 -10.730 5.399 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -2.376 -13.506 6.144 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -1.483 -12.014 6.364 1.00 0.00 H new ATOM 0 HG CYS A 62 -2.195 -12.996 8.912 1.00 0.00 H new ATOM 915 N GLY A 63 -1.794 -12.430 3.616 1.00 0.00 N ATOM 916 CA GLY A 63 -1.364 -12.990 2.339 1.00 0.00 C ATOM 917 C GLY A 63 -1.319 -11.914 1.257 1.00 0.00 C ATOM 918 O GLY A 63 -0.380 -11.867 0.471 1.00 0.00 O ATOM 0 H GLY A 63 -1.021 -12.142 4.216 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -0.378 -13.441 2.449 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -2.046 -13.785 2.038 1.00 0.00 H new ATOM 922 N GLY A 64 -2.326 -11.035 1.252 1.00 0.00 N ATOM 923 CA GLY A 64 -2.472 -9.919 0.327 1.00 0.00 C ATOM 924 C GLY A 64 -1.158 -9.212 -0.007 1.00 0.00 C ATOM 925 O GLY A 64 -0.877 -8.934 -1.169 1.00 0.00 O ATOM 0 H GLY A 64 -3.092 -11.089 1.924 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -2.922 -10.283 -0.597 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -3.164 -9.194 0.755 1.00 0.00 H new ATOM 929 N CYS A 65 -0.385 -8.883 1.031 1.00 0.00 N ATOM 930 CA CYS A 65 0.754 -7.980 0.934 1.00 0.00 C ATOM 931 C CYS A 65 2.029 -8.696 1.380 1.00 0.00 C ATOM 932 O CYS A 65 3.020 -8.717 0.655 1.00 0.00 O ATOM 933 CB CYS A 65 0.456 -6.749 1.755 1.00 0.00 C ATOM 934 SG CYS A 65 -1.227 -6.151 1.367 1.00 0.00 S ATOM 0 H CYS A 65 -0.538 -9.243 1.973 1.00 0.00 H new ATOM 0 HA CYS A 65 0.920 -7.668 -0.097 1.00 0.00 H new ATOM 0 HB2 CYS A 65 0.536 -6.979 2.817 1.00 0.00 H new ATOM 0 HB3 CYS A 65 1.188 -5.970 1.542 1.00 0.00 H new ATOM 0 HG CYS A 65 -1.485 -5.092 2.075 1.00 0.00 H new ATOM 939 N HIS A 66 2.013 -9.297 2.575 1.00 0.00 N ATOM 940 CA HIS A 66 3.149 -10.069 3.061 1.00 0.00 C ATOM 941 C HIS A 66 3.227 -11.378 2.287 1.00 0.00 C ATOM 942 O HIS A 66 2.410 -12.266 2.531 1.00 0.00 O ATOM 943 CB HIS A 66 3.003 -10.412 4.550 1.00 0.00 C ATOM 944 CG HIS A 66 2.906 -9.232 5.464 1.00 0.00 C ATOM 945 ND1 HIS A 66 3.952 -8.527 6.010 1.00 0.00 N ATOM 946 CD2 HIS A 66 1.749 -8.707 5.955 1.00 0.00 C ATOM 947 CE1 HIS A 66 3.415 -7.553 6.770 1.00 0.00 C ATOM 948 NE2 HIS A 66 2.077 -7.640 6.774 1.00 0.00 N ATOM 0 H HIS A 66 1.223 -9.260 3.219 1.00 0.00 H new ATOM 0 HA HIS A 66 4.046 -9.466 2.921 1.00 0.00 H new ATOM 0 HB2 HIS A 66 2.113 -11.027 4.680 1.00 0.00 H new ATOM 0 HB3 HIS A 66 3.857 -11.018 4.853 1.00 0.00 H new ATOM 0 HD1 HIS A 66 4.946 -8.707 5.867 1.00 0.00 H new ATOM 0 HD2 HIS A 66 0.751 -9.061 5.743 1.00 0.00 H new ATOM 0 HE1 HIS A 66 3.984 -6.805 7.303 1.00 0.00 H new ATOM 956 N ILE A 67 4.233 -11.536 1.430 1.00 0.00 N ATOM 957 CA ILE A 67 4.511 -12.830 0.830 1.00 0.00 C ATOM 958 C ILE A 67 5.135 -13.707 1.920 1.00 0.00 C ATOM 959 O ILE A 67 6.254 -13.436 2.357 1.00 0.00 O ATOM 960 CB ILE A 67 5.437 -12.667 -0.389 1.00 0.00 C ATOM 961 CG1 ILE A 67 4.916 -11.632 -1.404 1.00 0.00 C ATOM 962 CG2 ILE A 67 5.670 -14.025 -1.069 1.00 0.00 C ATOM 963 CD1 ILE A 67 3.536 -11.946 -1.993 1.00 0.00 C ATOM 0 H ILE A 67 4.863 -10.788 1.140 1.00 0.00 H new ATOM 0 HA ILE A 67 3.601 -13.302 0.460 1.00 0.00 H new ATOM 0 HB ILE A 67 6.387 -12.284 -0.016 1.00 0.00 H new ATOM 0 HG12 ILE A 67 4.875 -10.657 -0.918 1.00 0.00 H new ATOM 0 HG13 ILE A 67 5.634 -11.551 -2.220 1.00 0.00 H new ATOM 0 HG21 ILE A 67 6.327 -13.893 -1.929 1.00 0.00 H new ATOM 0 HG22 ILE A 67 6.133 -14.712 -0.361 1.00 0.00 H new ATOM 0 HG23 ILE A 67 4.716 -14.434 -1.400 1.00 0.00 H new ATOM 0 HD11 ILE A 67 3.254 -11.162 -2.696 1.00 0.00 H new ATOM 0 HD12 ILE A 67 3.571 -12.904 -2.512 1.00 0.00 H new ATOM 0 HD13 ILE A 67 2.800 -11.995 -1.190 1.00 0.00 H new ATOM 975 N LYS A 68 4.415 -14.727 2.391 1.00 0.00 N ATOM 976 CA LYS A 68 4.905 -15.713 3.330 1.00 0.00 C ATOM 977 C LYS A 68 4.035 -16.948 3.124 1.00 0.00 C ATOM 978 O LYS A 68 2.859 -16.735 2.753 1.00 0.00 O ATOM 979 CB LYS A 68 4.784 -15.168 4.763 1.00 0.00 C ATOM 980 CG LYS A 68 5.605 -15.981 5.777 1.00 0.00 C ATOM 981 CD LYS A 68 4.749 -16.709 6.826 1.00 0.00 C ATOM 982 CE LYS A 68 4.070 -17.958 6.241 1.00 0.00 C ATOM 983 NZ LYS A 68 3.432 -18.804 7.267 1.00 0.00 N ATOM 984 OXT LYS A 68 4.540 -18.063 3.373 1.00 0.00 O ATOM 0 H LYS A 68 3.446 -14.886 2.115 1.00 0.00 H new ATOM 0 HA LYS A 68 5.956 -15.953 3.173 1.00 0.00 H new ATOM 0 HB2 LYS A 68 5.116 -14.130 4.782 1.00 0.00 H new ATOM 0 HB3 LYS A 68 3.736 -15.173 5.062 1.00 0.00 H new ATOM 0 HG2 LYS A 68 6.206 -16.714 5.239 1.00 0.00 H new ATOM 0 HG3 LYS A 68 6.299 -15.313 6.288 1.00 0.00 H new ATOM 0 HD2 LYS A 68 5.376 -16.997 7.670 1.00 0.00 H new ATOM 0 HD3 LYS A 68 3.989 -16.029 7.211 1.00 0.00 H new ATOM 0 HE2 LYS A 68 3.318 -17.649 5.515 1.00 0.00 H new ATOM 0 HE3 LYS A 68 4.811 -18.548 5.702 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 2.992 -19.629 6.812 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 4.150 -19.126 7.947 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 2.704 -18.255 7.766 1.00 0.00 H new