USER MOD reduce.3.24.130724 H: found=0, std=0, add=468, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 458 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 20 HIS : no HE2:sc= 0.962 K(o=0.89,f=-4.9!) USER MOD Set 1.2: A 53 HIS : no HE2:sc= -0.073 K(o=0.89,f=-1.1) USER MOD Set 2.1: A 17 HIS : no HD1:sc= -0.2 X(o=-0.4,f=-0.23) USER MOD Set 2.2: A 30 HIS : no HE2:sc= -0.2 X(o=-0.4,f=-0.75) USER MOD Set 3.1: A 8 ASN : amide:sc= 2.23 K(o=3.1,f=-9.6!) USER MOD Set 3.2: A 45 HIS : no HD1:sc= 0 X(o=3.1,f=3.1) USER MOD Set 3.3: A 66 HIS : no HE2:sc= 0.847 K(o=3.1,f=-0.84!) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ -177:sc= -0.346 (180deg=-0.41) USER MOD Single : A 10 LYS NZ :NH3+ 150:sc= 1.04 (180deg=0.774) USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=-0.35) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -163:sc= 2.1 (180deg=1.62) 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 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 CYS SG : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 THR OG1 : rot 24:sc= 1.23 USER MOD Single : A 52 CYS SG : rot -52:sc= -0.0743 USER MOD Single : A 54 LYS NZ :NH3+ 165:sc= 1.26 (180deg=1.06) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 56 ASN : amide:sc= -0.151 K(o=-0.15,f=-2.2!) USER MOD Single : A 57 ASN : amide:sc= 0 K(o=0,f=-2.3!) USER MOD Single : A 62 CYS SG : rot 180:sc= -0.0187 USER MOD Single : A 65 CYS SG : rot 180:sc= 0 USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 13 N ASP A 2 -1.919 -8.919 -9.471 1.00 0.00 N ATOM 14 CA ASP A 2 -2.236 -7.806 -10.356 1.00 0.00 C ATOM 15 C ASP A 2 -3.102 -6.809 -9.571 1.00 0.00 C ATOM 16 O ASP A 2 -2.796 -5.624 -9.461 1.00 0.00 O ATOM 17 CB ASP A 2 -2.985 -8.385 -11.563 1.00 0.00 C ATOM 18 CG ASP A 2 -3.334 -7.316 -12.584 1.00 0.00 C ATOM 19 OD1 ASP A 2 -4.166 -6.455 -12.240 1.00 0.00 O ATOM 20 OD2 ASP A 2 -2.744 -7.374 -13.683 1.00 0.00 O ATOM 0 HA ASP A 2 -1.348 -7.282 -10.709 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -2.372 -9.152 -12.036 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -3.898 -8.873 -11.223 1.00 0.00 H new ATOM 25 N VAL A 3 -4.131 -7.339 -8.917 1.00 0.00 N ATOM 26 CA VAL A 3 -4.941 -6.685 -7.902 1.00 0.00 C ATOM 27 C VAL A 3 -5.114 -7.713 -6.784 1.00 0.00 C ATOM 28 O VAL A 3 -5.113 -8.916 -7.049 1.00 0.00 O ATOM 29 CB VAL A 3 -6.286 -6.229 -8.502 1.00 0.00 C ATOM 30 CG1 VAL A 3 -7.293 -5.801 -7.425 1.00 0.00 C ATOM 31 CG2 VAL A 3 -6.074 -5.042 -9.451 1.00 0.00 C ATOM 0 H VAL A 3 -4.438 -8.295 -9.095 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.472 -5.781 -7.513 1.00 0.00 H new ATOM 0 HB VAL A 3 -6.689 -7.088 -9.038 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -8.223 -5.489 -7.900 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -7.490 -6.640 -6.757 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -6.882 -4.970 -6.852 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -7.033 -4.732 -9.866 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -5.631 -4.211 -8.901 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -5.407 -5.338 -10.261 1.00 0.00 H new ATOM 41 N VAL A 4 -5.204 -7.235 -5.543 1.00 0.00 N ATOM 42 CA VAL A 4 -5.434 -8.007 -4.323 1.00 0.00 C ATOM 43 C VAL A 4 -6.414 -7.198 -3.450 1.00 0.00 C ATOM 44 O VAL A 4 -6.661 -6.028 -3.732 1.00 0.00 O ATOM 45 CB VAL A 4 -4.069 -8.285 -3.643 1.00 0.00 C ATOM 46 CG1 VAL A 4 -4.191 -9.040 -2.311 1.00 0.00 C ATOM 47 CG2 VAL A 4 -3.139 -9.094 -4.561 1.00 0.00 C ATOM 0 H VAL A 4 -5.113 -6.237 -5.352 1.00 0.00 H new ATOM 0 HA VAL A 4 -5.883 -8.982 -4.513 1.00 0.00 H new ATOM 0 HB VAL A 4 -3.651 -7.298 -3.444 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -3.198 -9.200 -1.891 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -4.789 -8.453 -1.614 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -4.673 -10.003 -2.481 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -2.191 -9.271 -4.053 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -3.606 -10.049 -4.802 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -2.960 -8.536 -5.480 1.00 0.00 H new ATOM 57 N THR A 5 -6.972 -7.790 -2.390 1.00 0.00 N ATOM 58 CA THR A 5 -7.852 -7.113 -1.440 1.00 0.00 C ATOM 59 C THR A 5 -7.526 -7.660 -0.049 1.00 0.00 C ATOM 60 O THR A 5 -7.082 -8.804 0.057 1.00 0.00 O ATOM 61 CB THR A 5 -9.321 -7.376 -1.819 1.00 0.00 C ATOM 62 OG1 THR A 5 -9.526 -7.062 -3.182 1.00 0.00 O ATOM 63 CG2 THR A 5 -10.300 -6.540 -0.984 1.00 0.00 C ATOM 0 H THR A 5 -6.820 -8.773 -2.166 1.00 0.00 H new ATOM 0 HA THR A 5 -7.701 -6.034 -1.454 1.00 0.00 H new ATOM 0 HB THR A 5 -9.513 -8.431 -1.623 1.00 0.00 H new ATOM 0 HG1 THR A 5 -10.461 -7.232 -3.420 1.00 0.00 H new ATOM 0 HG21 THR A 5 -11.322 -6.763 -1.291 1.00 0.00 H new ATOM 0 HG22 THR A 5 -10.177 -6.782 0.072 1.00 0.00 H new ATOM 0 HG23 THR A 5 -10.098 -5.480 -1.139 1.00 0.00 H new ATOM 71 N TYR A 6 -7.729 -6.856 0.996 1.00 0.00 N ATOM 72 CA TYR A 6 -7.530 -7.223 2.392 1.00 0.00 C ATOM 73 C TYR A 6 -8.731 -6.725 3.203 1.00 0.00 C ATOM 74 O TYR A 6 -9.343 -5.722 2.831 1.00 0.00 O ATOM 75 CB TYR A 6 -6.232 -6.582 2.897 1.00 0.00 C ATOM 76 CG TYR A 6 -5.037 -7.508 2.997 1.00 0.00 C ATOM 77 CD1 TYR A 6 -4.200 -7.722 1.886 1.00 0.00 C ATOM 78 CD2 TYR A 6 -4.712 -8.088 4.237 1.00 0.00 C ATOM 79 CE1 TYR A 6 -3.032 -8.494 2.022 1.00 0.00 C ATOM 80 CE2 TYR A 6 -3.545 -8.861 4.371 1.00 0.00 C ATOM 81 CZ TYR A 6 -2.692 -9.049 3.270 1.00 0.00 C ATOM 82 OH TYR A 6 -1.569 -9.805 3.427 1.00 0.00 O ATOM 0 H TYR A 6 -8.049 -5.894 0.885 1.00 0.00 H new ATOM 0 HA TYR A 6 -7.450 -8.305 2.500 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -5.974 -5.757 2.234 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -6.419 -6.153 3.881 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -4.455 -7.293 0.928 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -5.360 -7.939 5.088 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -2.394 -8.661 1.167 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -3.304 -9.311 5.322 1.00 0.00 H new ATOM 0 HH TYR A 6 -1.501 -10.100 4.359 1.00 0.00 H new ATOM 92 N GLU A 7 -9.059 -7.426 4.294 1.00 0.00 N ATOM 93 CA GLU A 7 -10.204 -7.161 5.157 1.00 0.00 C ATOM 94 C GLU A 7 -9.729 -7.111 6.612 1.00 0.00 C ATOM 95 O GLU A 7 -8.801 -7.830 6.975 1.00 0.00 O ATOM 96 CB GLU A 7 -11.270 -8.243 4.948 1.00 0.00 C ATOM 97 CG GLU A 7 -11.690 -8.349 3.475 1.00 0.00 C ATOM 98 CD GLU A 7 -12.908 -9.246 3.316 1.00 0.00 C ATOM 99 OE1 GLU A 7 -12.747 -10.462 3.548 1.00 0.00 O ATOM 100 OE2 GLU A 7 -13.979 -8.693 2.986 1.00 0.00 O ATOM 0 H GLU A 7 -8.508 -8.225 4.608 1.00 0.00 H new ATOM 0 HA GLU A 7 -10.654 -6.200 4.908 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -10.884 -9.204 5.286 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -12.143 -8.017 5.560 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -11.912 -7.356 3.085 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -10.863 -8.745 2.886 1.00 0.00 H new ATOM 107 N ASN A 8 -10.346 -6.257 7.436 1.00 0.00 N ATOM 108 CA ASN A 8 -9.889 -5.926 8.785 1.00 0.00 C ATOM 109 C ASN A 8 -10.996 -5.152 9.508 1.00 0.00 C ATOM 110 O ASN A 8 -12.032 -4.872 8.905 1.00 0.00 O ATOM 111 CB ASN A 8 -8.602 -5.094 8.707 1.00 0.00 C ATOM 112 CG ASN A 8 -8.869 -3.759 8.022 1.00 0.00 C ATOM 113 OD1 ASN A 8 -9.456 -2.856 8.613 1.00 0.00 O ATOM 114 ND2 ASN A 8 -8.526 -3.634 6.748 1.00 0.00 N ATOM 0 H ASN A 8 -11.200 -5.765 7.173 1.00 0.00 H new ATOM 0 HA ASN A 8 -9.671 -6.837 9.342 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -8.211 -4.923 9.710 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -7.839 -5.645 8.158 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -8.749 -2.777 6.242 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -8.039 -4.395 6.274 1.00 0.00 H new ATOM 121 N LYS A 9 -10.794 -4.800 10.785 1.00 0.00 N ATOM 122 CA LYS A 9 -11.810 -4.188 11.636 1.00 0.00 C ATOM 123 C LYS A 9 -11.700 -2.660 11.709 1.00 0.00 C ATOM 124 O LYS A 9 -12.218 -2.055 12.652 1.00 0.00 O ATOM 125 CB LYS A 9 -11.741 -4.782 13.051 1.00 0.00 C ATOM 126 CG LYS A 9 -11.786 -6.317 13.051 1.00 0.00 C ATOM 127 CD LYS A 9 -12.017 -6.877 14.465 1.00 0.00 C ATOM 128 CE LYS A 9 -13.498 -7.112 14.808 1.00 0.00 C ATOM 129 NZ LYS A 9 -14.331 -5.902 14.659 1.00 0.00 N ATOM 0 H LYS A 9 -9.902 -4.937 11.259 1.00 0.00 H new ATOM 0 HA LYS A 9 -12.773 -4.414 11.179 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -10.823 -4.449 13.536 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -12.572 -4.398 13.643 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -12.582 -6.658 12.389 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -10.850 -6.709 12.652 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -11.477 -7.819 14.565 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -11.591 -6.187 15.193 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -13.893 -7.898 14.164 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -13.573 -7.473 15.834 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -15.306 -6.113 14.953 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -13.947 -5.141 15.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -14.328 -5.599 13.664 1.00 0.00 H new ATOM 143 N LYS A 10 -11.028 -2.014 10.759 1.00 0.00 N ATOM 144 CA LYS A 10 -11.144 -0.577 10.505 1.00 0.00 C ATOM 145 C LYS A 10 -11.899 -0.327 9.201 1.00 0.00 C ATOM 146 O LYS A 10 -12.618 0.661 9.097 1.00 0.00 O ATOM 147 CB LYS A 10 -9.759 0.079 10.491 1.00 0.00 C ATOM 148 CG LYS A 10 -9.161 0.075 11.899 1.00 0.00 C ATOM 149 CD LYS A 10 -9.767 1.161 12.805 1.00 0.00 C ATOM 150 CE LYS A 10 -10.034 0.622 14.217 1.00 0.00 C ATOM 151 NZ LYS A 10 -11.215 -0.264 14.265 1.00 0.00 N ATOM 0 H LYS A 10 -10.375 -2.482 10.131 1.00 0.00 H new ATOM 0 HA LYS A 10 -11.716 -0.120 11.312 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -9.101 -0.457 9.807 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -9.836 1.102 10.123 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -9.320 -0.903 12.354 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -8.083 0.223 11.832 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -9.088 2.012 12.860 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -10.698 1.524 12.369 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -9.158 0.075 14.566 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -10.182 1.458 14.901 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -11.087 -0.972 15.016 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -12.065 0.301 14.463 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -11.325 -0.746 13.350 1.00 0.00 H new ATOM 165 N GLY A 11 -11.720 -1.213 8.222 1.00 0.00 N ATOM 166 CA GLY A 11 -12.450 -1.227 6.971 1.00 0.00 C ATOM 167 C GLY A 11 -11.572 -1.924 5.945 1.00 0.00 C ATOM 168 O GLY A 11 -10.349 -1.771 5.981 1.00 0.00 O ATOM 0 H GLY A 11 -11.035 -1.966 8.289 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -13.399 -1.752 7.085 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -12.684 -0.212 6.651 1.00 0.00 H new ATOM 172 N ASN A 12 -12.172 -2.725 5.064 1.00 0.00 N ATOM 173 CA ASN A 12 -11.426 -3.453 4.044 1.00 0.00 C ATOM 174 C ASN A 12 -10.714 -2.476 3.114 1.00 0.00 C ATOM 175 O ASN A 12 -11.134 -1.324 2.999 1.00 0.00 O ATOM 176 CB ASN A 12 -12.359 -4.380 3.259 1.00 0.00 C ATOM 177 CG ASN A 12 -13.377 -3.588 2.446 1.00 0.00 C ATOM 178 OD1 ASN A 12 -14.396 -3.165 2.979 1.00 0.00 O ATOM 179 ND2 ASN A 12 -13.111 -3.367 1.161 1.00 0.00 N ATOM 0 H ASN A 12 -13.179 -2.885 5.039 1.00 0.00 H new ATOM 0 HA ASN A 12 -10.671 -4.070 4.532 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -11.771 -5.011 2.593 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -12.880 -5.044 3.949 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -13.765 -2.832 0.590 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -12.253 -3.733 0.747 1.00 0.00 H new ATOM 186 N VAL A 13 -9.635 -2.931 2.469 1.00 0.00 N ATOM 187 CA VAL A 13 -8.828 -2.118 1.570 1.00 0.00 C ATOM 188 C VAL A 13 -8.478 -2.937 0.325 1.00 0.00 C ATOM 189 O VAL A 13 -8.085 -4.101 0.429 1.00 0.00 O ATOM 190 CB VAL A 13 -7.570 -1.560 2.278 1.00 0.00 C ATOM 191 CG1 VAL A 13 -7.810 -1.200 3.747 1.00 0.00 C ATOM 192 CG2 VAL A 13 -6.364 -2.499 2.253 1.00 0.00 C ATOM 0 H VAL A 13 -9.298 -3.889 2.562 1.00 0.00 H new ATOM 0 HA VAL A 13 -9.407 -1.248 1.259 1.00 0.00 H new ATOM 0 HB VAL A 13 -7.352 -0.667 1.692 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -6.888 -0.815 4.183 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -8.588 -0.439 3.813 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -8.126 -2.089 4.293 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -5.527 -2.030 2.771 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -6.621 -3.434 2.751 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -6.083 -2.703 1.220 1.00 0.00 H new ATOM 202 N THR A 14 -8.607 -2.331 -0.853 1.00 0.00 N ATOM 203 CA THR A 14 -8.048 -2.857 -2.086 1.00 0.00 C ATOM 204 C THR A 14 -6.527 -2.673 -2.049 1.00 0.00 C ATOM 205 O THR A 14 -6.028 -1.694 -1.492 1.00 0.00 O ATOM 206 CB THR A 14 -8.679 -2.125 -3.280 1.00 0.00 C ATOM 207 OG1 THR A 14 -10.068 -1.971 -3.048 1.00 0.00 O ATOM 208 CG2 THR A 14 -8.477 -2.901 -4.586 1.00 0.00 C ATOM 0 H THR A 14 -9.109 -1.451 -0.975 1.00 0.00 H new ATOM 0 HA THR A 14 -8.266 -3.920 -2.192 1.00 0.00 H new ATOM 0 HB THR A 14 -8.193 -1.154 -3.379 1.00 0.00 H new ATOM 0 HG1 THR A 14 -10.476 -1.503 -3.806 1.00 0.00 H new ATOM 0 HG21 THR A 14 -8.936 -2.354 -5.409 1.00 0.00 H new ATOM 0 HG22 THR A 14 -7.411 -3.018 -4.778 1.00 0.00 H new ATOM 0 HG23 THR A 14 -8.940 -3.884 -4.501 1.00 0.00 H new ATOM 216 N PHE A 15 -5.798 -3.618 -2.637 1.00 0.00 N ATOM 217 CA PHE A 15 -4.370 -3.546 -2.896 1.00 0.00 C ATOM 218 C PHE A 15 -4.215 -3.608 -4.407 1.00 0.00 C ATOM 219 O PHE A 15 -4.729 -4.536 -5.026 1.00 0.00 O ATOM 220 CB PHE A 15 -3.666 -4.762 -2.287 1.00 0.00 C ATOM 221 CG PHE A 15 -3.175 -4.597 -0.869 1.00 0.00 C ATOM 222 CD1 PHE A 15 -4.096 -4.391 0.173 1.00 0.00 C ATOM 223 CD2 PHE A 15 -1.816 -4.815 -0.570 1.00 0.00 C ATOM 224 CE1 PHE A 15 -3.647 -4.329 1.501 1.00 0.00 C ATOM 225 CE2 PHE A 15 -1.385 -4.819 0.766 1.00 0.00 C ATOM 226 CZ PHE A 15 -2.293 -4.539 1.795 1.00 0.00 C ATOM 0 H PHE A 15 -6.210 -4.494 -2.959 1.00 0.00 H new ATOM 0 HA PHE A 15 -3.939 -2.641 -2.468 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -4.353 -5.608 -2.317 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -2.815 -5.019 -2.918 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -5.147 -4.281 -0.048 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -1.106 -4.979 -1.368 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -4.346 -4.119 2.297 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -0.354 -5.038 1.000 1.00 0.00 H new ATOM 0 HZ PHE A 15 -1.949 -4.485 2.817 1.00 0.00 H new ATOM 236 N ASP A 16 -3.475 -2.682 -5.006 1.00 0.00 N ATOM 237 CA ASP A 16 -3.229 -2.725 -6.431 1.00 0.00 C ATOM 238 C ASP A 16 -1.797 -3.197 -6.585 1.00 0.00 C ATOM 239 O ASP A 16 -0.950 -2.849 -5.764 1.00 0.00 O ATOM 240 CB ASP A 16 -3.488 -1.346 -7.033 1.00 0.00 C ATOM 241 CG ASP A 16 -4.979 -1.039 -7.021 1.00 0.00 C ATOM 242 OD1 ASP A 16 -5.646 -1.458 -7.990 1.00 0.00 O ATOM 243 OD2 ASP A 16 -5.424 -0.424 -6.028 1.00 0.00 O ATOM 0 H ASP A 16 -3.039 -1.897 -4.523 1.00 0.00 H new ATOM 0 HA ASP A 16 -3.891 -3.405 -6.966 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -2.948 -0.587 -6.467 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -3.110 -1.310 -8.055 1.00 0.00 H new ATOM 248 N HIS A 17 -1.521 -4.019 -7.591 1.00 0.00 N ATOM 249 CA HIS A 17 -0.180 -4.483 -7.866 1.00 0.00 C ATOM 250 C HIS A 17 0.209 -3.904 -9.215 1.00 0.00 C ATOM 251 O HIS A 17 1.100 -3.063 -9.300 1.00 0.00 O ATOM 252 CB HIS A 17 -0.164 -6.018 -7.838 1.00 0.00 C ATOM 253 CG HIS A 17 0.932 -6.617 -6.997 1.00 0.00 C ATOM 254 ND1 HIS A 17 0.768 -7.653 -6.111 1.00 0.00 N ATOM 255 CD2 HIS A 17 2.222 -6.172 -6.885 1.00 0.00 C ATOM 256 CE1 HIS A 17 1.934 -7.824 -5.478 1.00 0.00 C ATOM 257 NE2 HIS A 17 2.853 -6.936 -5.897 1.00 0.00 N ATOM 0 H HIS A 17 -2.226 -4.379 -8.235 1.00 0.00 H new ATOM 0 HA HIS A 17 0.545 -4.157 -7.120 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -1.125 -6.372 -7.465 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -0.063 -6.386 -8.859 1.00 0.00 H new ATOM 0 HD2 HIS A 17 2.672 -5.374 -7.457 1.00 0.00 H new ATOM 0 HE1 HIS A 17 2.114 -8.579 -4.727 1.00 0.00 H new ATOM 0 HE2 HIS A 17 3.812 -6.839 -5.563 1.00 0.00 H new ATOM 265 N LYS A 18 -0.514 -4.304 -10.262 1.00 0.00 N ATOM 266 CA LYS A 18 -0.278 -3.769 -11.592 1.00 0.00 C ATOM 267 C LYS A 18 -0.682 -2.305 -11.612 1.00 0.00 C ATOM 268 O LYS A 18 0.127 -1.473 -12.019 1.00 0.00 O ATOM 269 CB LYS A 18 -1.017 -4.565 -12.674 1.00 0.00 C ATOM 270 CG LYS A 18 -0.069 -5.355 -13.589 1.00 0.00 C ATOM 271 CD LYS A 18 0.498 -4.572 -14.791 1.00 0.00 C ATOM 272 CE LYS A 18 1.695 -3.642 -14.515 1.00 0.00 C ATOM 273 NZ LYS A 18 1.315 -2.226 -14.327 1.00 0.00 N ATOM 0 H LYS A 18 -1.263 -4.994 -10.209 1.00 0.00 H new ATOM 0 HA LYS A 18 0.784 -3.858 -11.821 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.713 -5.256 -12.198 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.611 -3.880 -13.279 1.00 0.00 H new ATOM 0 HG2 LYS A 18 0.765 -5.721 -12.990 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.600 -6.230 -13.965 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.796 -5.291 -15.554 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.307 -3.972 -15.215 1.00 0.00 H new ATOM 0 HE2 LYS A 18 2.217 -3.991 -13.624 1.00 0.00 H new ATOM 0 HE3 LYS A 18 2.398 -3.713 -15.345 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 2.156 -1.624 -14.433 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.606 -1.959 -15.040 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 0.915 -2.097 -13.376 1.00 0.00 H new ATOM 287 N ALA A 19 -1.915 -1.996 -11.208 1.00 0.00 N ATOM 288 CA ALA A 19 -2.435 -0.639 -11.296 1.00 0.00 C ATOM 289 C ALA A 19 -1.609 0.334 -10.449 1.00 0.00 C ATOM 290 O ALA A 19 -1.403 1.468 -10.869 1.00 0.00 O ATOM 291 CB ALA A 19 -3.928 -0.607 -10.966 1.00 0.00 C ATOM 0 H ALA A 19 -2.570 -2.672 -10.816 1.00 0.00 H new ATOM 0 HA ALA A 19 -2.336 -0.296 -12.326 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.295 0.417 -11.038 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.470 -1.237 -11.671 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -4.085 -0.978 -9.953 1.00 0.00 H new ATOM 297 N HIS A 20 -1.064 -0.110 -9.306 1.00 0.00 N ATOM 298 CA HIS A 20 -0.071 0.703 -8.604 1.00 0.00 C ATOM 299 C HIS A 20 1.180 0.791 -9.506 1.00 0.00 C ATOM 300 O HIS A 20 1.632 1.878 -9.874 1.00 0.00 O ATOM 301 CB HIS A 20 0.271 0.100 -7.223 1.00 0.00 C ATOM 302 CG HIS A 20 -0.454 0.595 -5.974 1.00 0.00 C ATOM 303 ND1 HIS A 20 -0.875 -0.242 -4.971 1.00 0.00 N ATOM 304 CD2 HIS A 20 -0.481 1.866 -5.440 1.00 0.00 C ATOM 305 CE1 HIS A 20 -1.185 0.487 -3.892 1.00 0.00 C ATOM 306 NE2 HIS A 20 -0.943 1.790 -4.108 1.00 0.00 N ATOM 0 H HIS A 20 -1.288 -1.001 -8.862 1.00 0.00 H new ATOM 0 HA HIS A 20 -0.466 1.701 -8.413 1.00 0.00 H new ATOM 0 HB2 HIS A 20 0.106 -0.975 -7.289 1.00 0.00 H new ATOM 0 HB3 HIS A 20 1.338 0.249 -7.059 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -0.941 -1.258 -5.037 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -0.196 2.771 -5.956 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -1.577 0.081 -2.971 1.00 0.00 H new ATOM 314 N ALA A 21 1.761 -0.360 -9.870 1.00 0.00 N ATOM 315 CA ALA A 21 3.016 -0.432 -10.616 1.00 0.00 C ATOM 316 C ALA A 21 3.040 0.404 -11.902 1.00 0.00 C ATOM 317 O ALA A 21 4.122 0.798 -12.324 1.00 0.00 O ATOM 318 CB ALA A 21 3.400 -1.885 -10.898 1.00 0.00 C ATOM 0 H ALA A 21 1.366 -1.274 -9.651 1.00 0.00 H new ATOM 0 HA ALA A 21 3.766 0.019 -9.967 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.337 -1.912 -11.454 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.522 -2.419 -9.955 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.615 -2.361 -11.486 1.00 0.00 H new ATOM 324 N GLU A 22 1.885 0.676 -12.525 1.00 0.00 N ATOM 325 CA GLU A 22 1.779 1.656 -13.608 1.00 0.00 C ATOM 326 C GLU A 22 2.556 2.935 -13.290 1.00 0.00 C ATOM 327 O GLU A 22 3.302 3.439 -14.127 1.00 0.00 O ATOM 328 CB GLU A 22 0.314 2.059 -13.835 1.00 0.00 C ATOM 329 CG GLU A 22 -0.552 0.927 -14.385 1.00 0.00 C ATOM 330 CD GLU A 22 -0.159 0.528 -15.799 1.00 0.00 C ATOM 331 OE1 GLU A 22 -0.093 1.432 -16.655 1.00 0.00 O ATOM 332 OE2 GLU A 22 0.103 -0.682 -15.983 1.00 0.00 O ATOM 0 H GLU A 22 1.002 0.223 -12.291 1.00 0.00 H new ATOM 0 HA GLU A 22 2.194 1.179 -14.496 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.110 2.404 -12.892 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.280 2.901 -14.527 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -0.470 0.060 -13.730 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -1.597 1.236 -14.375 1.00 0.00 H new ATOM 339 N LYS A 23 2.321 3.491 -12.100 1.00 0.00 N ATOM 340 CA LYS A 23 2.920 4.748 -11.683 1.00 0.00 C ATOM 341 C LYS A 23 4.138 4.499 -10.800 1.00 0.00 C ATOM 342 O LYS A 23 5.099 5.262 -10.864 1.00 0.00 O ATOM 343 CB LYS A 23 1.881 5.612 -10.964 1.00 0.00 C ATOM 344 CG LYS A 23 0.651 5.888 -11.843 1.00 0.00 C ATOM 345 CD LYS A 23 0.274 7.374 -11.786 1.00 0.00 C ATOM 346 CE LYS A 23 1.176 8.242 -12.674 1.00 0.00 C ATOM 347 NZ LYS A 23 0.678 8.308 -14.062 1.00 0.00 N ATOM 0 H LYS A 23 1.706 3.076 -11.400 1.00 0.00 H new ATOM 0 HA LYS A 23 3.259 5.286 -12.568 1.00 0.00 H new ATOM 0 HB2 LYS A 23 1.566 5.113 -10.048 1.00 0.00 H new ATOM 0 HB3 LYS A 23 2.337 6.558 -10.671 1.00 0.00 H new ATOM 0 HG2 LYS A 23 0.860 5.599 -12.873 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -0.189 5.280 -11.506 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -0.763 7.495 -12.098 1.00 0.00 H new ATOM 0 HD3 LYS A 23 0.339 7.723 -10.755 1.00 0.00 H new ATOM 0 HE2 LYS A 23 1.233 9.249 -12.260 1.00 0.00 H new ATOM 0 HE3 LYS A 23 2.188 7.837 -12.670 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 1.313 8.903 -14.631 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 0.647 7.350 -14.466 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -0.278 8.717 -14.069 1.00 0.00 H new ATOM 361 N LEU A 24 4.082 3.469 -9.951 1.00 0.00 N ATOM 362 CA LEU A 24 5.144 3.163 -9.016 1.00 0.00 C ATOM 363 C LEU A 24 6.319 2.474 -9.717 1.00 0.00 C ATOM 364 O LEU A 24 7.211 3.131 -10.246 1.00 0.00 O ATOM 365 CB LEU A 24 4.571 2.293 -7.891 1.00 0.00 C ATOM 366 CG LEU A 24 3.691 3.069 -6.916 1.00 0.00 C ATOM 367 CD1 LEU A 24 2.255 3.279 -7.367 1.00 0.00 C ATOM 368 CD2 LEU A 24 3.581 2.208 -5.662 1.00 0.00 C ATOM 0 H LEU A 24 3.291 2.827 -9.900 1.00 0.00 H new ATOM 0 HA LEU A 24 5.535 4.088 -8.592 1.00 0.00 H new ATOM 0 HB2 LEU A 24 3.989 1.482 -8.329 1.00 0.00 H new ATOM 0 HB3 LEU A 24 5.393 1.834 -7.341 1.00 0.00 H new ATOM 0 HG LEU A 24 4.152 4.049 -6.797 1.00 0.00 H new ATOM 0 HD11 LEU A 24 1.713 3.840 -6.606 1.00 0.00 H new ATOM 0 HD12 LEU A 24 2.246 3.836 -8.304 1.00 0.00 H new ATOM 0 HD13 LEU A 24 1.775 2.312 -7.515 1.00 0.00 H new ATOM 0 HD21 LEU A 24 2.959 2.716 -4.925 1.00 0.00 H new ATOM 0 HD22 LEU A 24 3.131 1.249 -5.918 1.00 0.00 H new ATOM 0 HD23 LEU A 24 4.575 2.043 -5.246 1.00 0.00 H new ATOM 380 N GLY A 25 6.344 1.144 -9.654 1.00 0.00 N ATOM 381 CA GLY A 25 7.485 0.306 -9.946 1.00 0.00 C ATOM 382 C GLY A 25 7.357 -0.910 -9.033 1.00 0.00 C ATOM 383 O GLY A 25 6.335 -1.050 -8.358 1.00 0.00 O ATOM 0 H GLY A 25 5.523 0.603 -9.383 1.00 0.00 H new ATOM 0 HA2 GLY A 25 7.492 0.008 -10.994 1.00 0.00 H new ATOM 0 HA3 GLY A 25 8.418 0.838 -9.759 1.00 0.00 H new ATOM 387 N CYS A 26 8.363 -1.780 -9.008 1.00 0.00 N ATOM 388 CA CYS A 26 8.475 -2.931 -8.118 1.00 0.00 C ATOM 389 C CYS A 26 9.330 -2.500 -6.935 1.00 0.00 C ATOM 390 O CYS A 26 8.865 -2.469 -5.797 1.00 0.00 O ATOM 391 CB CYS A 26 9.065 -4.136 -8.824 1.00 0.00 C ATOM 392 SG CYS A 26 8.335 -4.481 -10.455 1.00 0.00 S ATOM 0 H CYS A 26 9.161 -1.697 -9.638 1.00 0.00 H new ATOM 0 HA CYS A 26 7.487 -3.244 -7.781 1.00 0.00 H new ATOM 0 HB2 CYS A 26 10.137 -3.983 -8.944 1.00 0.00 H new ATOM 0 HB3 CYS A 26 8.937 -5.013 -8.189 1.00 0.00 H new ATOM 0 HG CYS A 26 8.908 -5.526 -10.975 1.00 0.00 H new ATOM 397 N ASP A 27 10.547 -2.076 -7.269 1.00 0.00 N ATOM 398 CA ASP A 27 11.457 -1.216 -6.529 1.00 0.00 C ATOM 399 C ASP A 27 10.751 -0.308 -5.519 1.00 0.00 C ATOM 400 O ASP A 27 11.172 -0.216 -4.369 1.00 0.00 O ATOM 401 CB ASP A 27 12.223 -0.381 -7.571 1.00 0.00 C ATOM 402 CG ASP A 27 11.277 0.268 -8.580 1.00 0.00 C ATOM 403 OD1 ASP A 27 10.713 -0.502 -9.397 1.00 0.00 O ATOM 404 OD2 ASP A 27 11.063 1.490 -8.461 1.00 0.00 O ATOM 0 H ASP A 27 10.959 -2.358 -8.158 1.00 0.00 H new ATOM 0 HA ASP A 27 12.127 -1.835 -5.931 1.00 0.00 H new ATOM 0 HB2 ASP A 27 12.801 0.392 -7.065 1.00 0.00 H new ATOM 0 HB3 ASP A 27 12.934 -1.018 -8.096 1.00 0.00 H new ATOM 409 N ALA A 28 9.678 0.363 -5.945 1.00 0.00 N ATOM 410 CA ALA A 28 8.953 1.327 -5.135 1.00 0.00 C ATOM 411 C ALA A 28 8.459 0.739 -3.808 1.00 0.00 C ATOM 412 O ALA A 28 8.313 1.477 -2.835 1.00 0.00 O ATOM 413 CB ALA A 28 7.779 1.855 -5.956 1.00 0.00 C ATOM 0 H ALA A 28 9.287 0.245 -6.880 1.00 0.00 H new ATOM 0 HA ALA A 28 9.635 2.135 -4.870 1.00 0.00 H new ATOM 0 HB1 ALA A 28 7.220 2.581 -5.366 1.00 0.00 H new ATOM 0 HB2 ALA A 28 8.154 2.334 -6.861 1.00 0.00 H new ATOM 0 HB3 ALA A 28 7.124 1.027 -6.228 1.00 0.00 H new ATOM 419 N CYS A 29 8.159 -0.564 -3.783 1.00 0.00 N ATOM 420 CA CYS A 29 7.664 -1.272 -2.605 1.00 0.00 C ATOM 421 C CYS A 29 8.638 -2.372 -2.162 1.00 0.00 C ATOM 422 O CYS A 29 8.729 -2.673 -0.973 1.00 0.00 O ATOM 423 CB CYS A 29 6.301 -1.849 -2.891 1.00 0.00 C ATOM 424 SG CYS A 29 5.065 -0.541 -3.167 1.00 0.00 S ATOM 0 H CYS A 29 8.257 -1.166 -4.601 1.00 0.00 H new ATOM 0 HA CYS A 29 7.584 -0.559 -1.785 1.00 0.00 H new ATOM 0 HB2 CYS A 29 6.354 -2.492 -3.770 1.00 0.00 H new ATOM 0 HB3 CYS A 29 5.988 -2.476 -2.056 1.00 0.00 H new ATOM 0 HG CYS A 29 3.908 -1.082 -3.412 1.00 0.00 H new ATOM 429 N HIS A 30 9.338 -3.005 -3.109 1.00 0.00 N ATOM 430 CA HIS A 30 10.211 -4.138 -2.891 1.00 0.00 C ATOM 431 C HIS A 30 11.673 -3.731 -3.062 1.00 0.00 C ATOM 432 O HIS A 30 12.138 -3.526 -4.183 1.00 0.00 O ATOM 433 CB HIS A 30 9.885 -5.209 -3.925 1.00 0.00 C ATOM 434 CG HIS A 30 8.498 -5.786 -3.812 1.00 0.00 C ATOM 435 ND1 HIS A 30 8.109 -6.738 -2.901 1.00 0.00 N ATOM 436 CD2 HIS A 30 7.459 -5.590 -4.685 1.00 0.00 C ATOM 437 CE1 HIS A 30 6.869 -7.122 -3.235 1.00 0.00 C ATOM 438 NE2 HIS A 30 6.421 -6.451 -4.311 1.00 0.00 N ATOM 0 H HIS A 30 9.302 -2.721 -4.088 1.00 0.00 H new ATOM 0 HA HIS A 30 10.060 -4.511 -1.878 1.00 0.00 H new ATOM 0 HB2 HIS A 30 10.008 -4.784 -4.921 1.00 0.00 H new ATOM 0 HB3 HIS A 30 10.610 -6.018 -3.832 1.00 0.00 H new ATOM 0 HD1 HIS A 30 8.661 -7.087 -2.117 1.00 0.00 H new ATOM 0 HD2 HIS A 30 7.444 -4.896 -5.512 1.00 0.00 H new ATOM 0 HE1 HIS A 30 6.302 -7.874 -2.707 1.00 0.00 H new ATOM 446 N GLU A 31 12.424 -3.706 -1.965 1.00 0.00 N ATOM 447 CA GLU A 31 13.844 -3.380 -1.976 1.00 0.00 C ATOM 448 C GLU A 31 14.661 -4.586 -2.454 1.00 0.00 C ATOM 449 O GLU A 31 15.448 -5.159 -1.703 1.00 0.00 O ATOM 450 CB GLU A 31 14.279 -2.887 -0.590 1.00 0.00 C ATOM 451 CG GLU A 31 13.541 -1.601 -0.196 1.00 0.00 C ATOM 452 CD GLU A 31 14.094 -1.039 1.107 1.00 0.00 C ATOM 453 OE1 GLU A 31 15.215 -0.488 1.050 1.00 0.00 O ATOM 454 OE2 GLU A 31 13.400 -1.193 2.134 1.00 0.00 O ATOM 0 H GLU A 31 12.059 -3.914 -1.035 1.00 0.00 H new ATOM 0 HA GLU A 31 14.030 -2.570 -2.681 1.00 0.00 H new ATOM 0 HB2 GLU A 31 14.084 -3.662 0.151 1.00 0.00 H new ATOM 0 HB3 GLU A 31 15.354 -2.707 -0.587 1.00 0.00 H new ATOM 0 HG2 GLU A 31 13.643 -0.860 -0.989 1.00 0.00 H new ATOM 0 HG3 GLU A 31 12.476 -1.806 -0.086 1.00 0.00 H new ATOM 461 N GLY A 32 14.474 -4.961 -3.722 1.00 0.00 N ATOM 462 CA GLY A 32 15.111 -6.121 -4.324 1.00 0.00 C ATOM 463 C GLY A 32 14.340 -7.401 -4.001 1.00 0.00 C ATOM 464 O GLY A 32 13.644 -7.475 -2.993 1.00 0.00 O ATOM 0 H GLY A 32 13.865 -4.455 -4.364 1.00 0.00 H new ATOM 0 HA2 GLY A 32 15.167 -5.989 -5.405 1.00 0.00 H new ATOM 0 HA3 GLY A 32 16.135 -6.208 -3.960 1.00 0.00 H new ATOM 468 N THR A 33 14.462 -8.406 -4.878 1.00 0.00 N ATOM 469 CA THR A 33 13.812 -9.713 -4.781 1.00 0.00 C ATOM 470 C THR A 33 12.358 -9.624 -4.291 1.00 0.00 C ATOM 471 O THR A 33 12.083 -9.877 -3.117 1.00 0.00 O ATOM 472 CB THR A 33 14.646 -10.663 -3.913 1.00 0.00 C ATOM 473 OG1 THR A 33 15.998 -10.609 -4.324 1.00 0.00 O ATOM 474 CG2 THR A 33 14.144 -12.100 -4.090 1.00 0.00 C ATOM 0 H THR A 33 15.044 -8.323 -5.712 1.00 0.00 H new ATOM 0 HA THR A 33 13.760 -10.122 -5.790 1.00 0.00 H new ATOM 0 HB THR A 33 14.555 -10.362 -2.869 1.00 0.00 H new ATOM 0 HG1 THR A 33 16.533 -11.214 -3.769 1.00 0.00 H new ATOM 0 HG21 THR A 33 14.739 -12.772 -3.472 1.00 0.00 H new ATOM 0 HG22 THR A 33 13.098 -12.160 -3.788 1.00 0.00 H new ATOM 0 HG23 THR A 33 14.237 -12.392 -5.136 1.00 0.00 H new ATOM 482 N PRO A 34 11.407 -9.283 -5.168 1.00 0.00 N ATOM 483 CA PRO A 34 10.040 -9.055 -4.754 1.00 0.00 C ATOM 484 C PRO A 34 9.379 -10.380 -4.363 1.00 0.00 C ATOM 485 O PRO A 34 9.155 -11.245 -5.206 1.00 0.00 O ATOM 486 CB PRO A 34 9.374 -8.383 -5.949 1.00 0.00 C ATOM 487 CG PRO A 34 10.143 -8.922 -7.151 1.00 0.00 C ATOM 488 CD PRO A 34 11.559 -9.102 -6.604 1.00 0.00 C ATOM 0 HA PRO A 34 9.957 -8.423 -3.870 1.00 0.00 H new ATOM 0 HB2 PRO A 34 8.315 -8.633 -6.008 1.00 0.00 H new ATOM 0 HB3 PRO A 34 9.442 -7.297 -5.886 1.00 0.00 H new ATOM 0 HG2 PRO A 34 9.726 -9.864 -7.507 1.00 0.00 H new ATOM 0 HG3 PRO A 34 10.120 -8.226 -7.989 1.00 0.00 H new ATOM 0 HD2 PRO A 34 12.047 -9.965 -7.058 1.00 0.00 H new ATOM 0 HD3 PRO A 34 12.178 -8.232 -6.826 1.00 0.00 H new ATOM 496 N ALA A 35 9.081 -10.527 -3.071 1.00 0.00 N ATOM 497 CA ALA A 35 8.419 -11.680 -2.482 1.00 0.00 C ATOM 498 C ALA A 35 7.293 -11.169 -1.583 1.00 0.00 C ATOM 499 O ALA A 35 7.052 -9.962 -1.516 1.00 0.00 O ATOM 500 CB ALA A 35 9.451 -12.496 -1.698 1.00 0.00 C ATOM 0 H ALA A 35 9.307 -9.811 -2.381 1.00 0.00 H new ATOM 0 HA ALA A 35 7.989 -12.331 -3.243 1.00 0.00 H new ATOM 0 HB1 ALA A 35 8.966 -13.364 -1.252 1.00 0.00 H new ATOM 0 HB2 ALA A 35 10.240 -12.829 -2.372 1.00 0.00 H new ATOM 0 HB3 ALA A 35 9.883 -11.877 -0.911 1.00 0.00 H new ATOM 506 N LYS A 36 6.585 -12.069 -0.893 1.00 0.00 N ATOM 507 CA LYS A 36 5.469 -11.655 -0.057 1.00 0.00 C ATOM 508 C LYS A 36 5.956 -10.803 1.123 1.00 0.00 C ATOM 509 O LYS A 36 6.663 -11.293 2.000 1.00 0.00 O ATOM 510 CB LYS A 36 4.566 -12.844 0.316 1.00 0.00 C ATOM 511 CG LYS A 36 5.124 -13.781 1.395 1.00 0.00 C ATOM 512 CD LYS A 36 4.600 -13.440 2.803 1.00 0.00 C ATOM 513 CE LYS A 36 3.142 -13.887 3.012 1.00 0.00 C ATOM 514 NZ LYS A 36 2.529 -13.235 4.189 1.00 0.00 N ATOM 0 H LYS A 36 6.766 -13.073 -0.900 1.00 0.00 H new ATOM 0 HA LYS A 36 4.816 -10.996 -0.630 1.00 0.00 H new ATOM 0 HB2 LYS A 36 3.606 -12.456 0.657 1.00 0.00 H new ATOM 0 HB3 LYS A 36 4.373 -13.428 -0.584 1.00 0.00 H new ATOM 0 HG2 LYS A 36 4.858 -14.809 1.151 1.00 0.00 H new ATOM 0 HG3 LYS A 36 6.213 -13.725 1.393 1.00 0.00 H new ATOM 0 HD2 LYS A 36 5.234 -13.919 3.549 1.00 0.00 H new ATOM 0 HD3 LYS A 36 4.674 -12.365 2.964 1.00 0.00 H new ATOM 0 HE2 LYS A 36 2.559 -13.651 2.122 1.00 0.00 H new ATOM 0 HE3 LYS A 36 3.109 -14.969 3.138 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 1.548 -13.562 4.295 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 3.070 -13.480 5.043 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 2.537 -12.203 4.058 1.00 0.00 H new ATOM 528 N ILE A 37 5.588 -9.521 1.140 1.00 0.00 N ATOM 529 CA ILE A 37 5.900 -8.632 2.250 1.00 0.00 C ATOM 530 C ILE A 37 5.058 -9.054 3.462 1.00 0.00 C ATOM 531 O ILE A 37 3.906 -9.471 3.322 1.00 0.00 O ATOM 532 CB ILE A 37 5.671 -7.164 1.832 1.00 0.00 C ATOM 533 CG1 ILE A 37 6.538 -6.830 0.598 1.00 0.00 C ATOM 534 CG2 ILE A 37 5.984 -6.208 2.994 1.00 0.00 C ATOM 535 CD1 ILE A 37 6.412 -5.379 0.120 1.00 0.00 C ATOM 0 H ILE A 37 5.067 -9.075 0.385 1.00 0.00 H new ATOM 0 HA ILE A 37 6.950 -8.708 2.531 1.00 0.00 H new ATOM 0 HB ILE A 37 4.621 -7.034 1.570 1.00 0.00 H new ATOM 0 HG12 ILE A 37 7.582 -7.034 0.835 1.00 0.00 H new ATOM 0 HG13 ILE A 37 6.260 -7.496 -0.219 1.00 0.00 H new ATOM 0 HG21 ILE A 37 5.815 -5.180 2.675 1.00 0.00 H new ATOM 0 HG22 ILE A 37 5.334 -6.437 3.839 1.00 0.00 H new ATOM 0 HG23 ILE A 37 7.025 -6.328 3.294 1.00 0.00 H new ATOM 0 HD11 ILE A 37 7.051 -5.225 -0.749 1.00 0.00 H new ATOM 0 HD12 ILE A 37 5.376 -5.174 -0.151 1.00 0.00 H new ATOM 0 HD13 ILE A 37 6.719 -4.705 0.920 1.00 0.00 H new ATOM 547 N ALA A 38 5.632 -8.963 4.664 1.00 0.00 N ATOM 548 CA ALA A 38 4.946 -9.298 5.906 1.00 0.00 C ATOM 549 C ALA A 38 4.004 -8.162 6.316 1.00 0.00 C ATOM 550 O ALA A 38 4.216 -7.490 7.323 1.00 0.00 O ATOM 551 CB ALA A 38 5.975 -9.620 6.995 1.00 0.00 C ATOM 0 H ALA A 38 6.594 -8.652 4.800 1.00 0.00 H new ATOM 0 HA ALA A 38 4.331 -10.186 5.759 1.00 0.00 H new ATOM 0 HB1 ALA A 38 5.458 -9.870 7.922 1.00 0.00 H new ATOM 0 HB2 ALA A 38 6.585 -10.467 6.680 1.00 0.00 H new ATOM 0 HB3 ALA A 38 6.615 -8.753 7.159 1.00 0.00 H new ATOM 557 N ILE A 39 2.956 -7.945 5.523 1.00 0.00 N ATOM 558 CA ILE A 39 1.888 -7.023 5.877 1.00 0.00 C ATOM 559 C ILE A 39 1.075 -7.611 7.035 1.00 0.00 C ATOM 560 O ILE A 39 0.650 -8.763 6.966 1.00 0.00 O ATOM 561 CB ILE A 39 1.009 -6.758 4.644 1.00 0.00 C ATOM 562 CG1 ILE A 39 1.763 -5.997 3.537 1.00 0.00 C ATOM 563 CG2 ILE A 39 -0.295 -6.036 5.002 1.00 0.00 C ATOM 564 CD1 ILE A 39 2.185 -4.561 3.872 1.00 0.00 C ATOM 0 H ILE A 39 2.827 -8.403 4.621 1.00 0.00 H new ATOM 0 HA ILE A 39 2.303 -6.070 6.204 1.00 0.00 H new ATOM 0 HB ILE A 39 0.748 -7.741 4.251 1.00 0.00 H new ATOM 0 HG12 ILE A 39 2.656 -6.565 3.277 1.00 0.00 H new ATOM 0 HG13 ILE A 39 1.132 -5.971 2.648 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -0.880 -5.872 4.097 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -0.869 -6.646 5.700 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -0.064 -5.076 5.464 1.00 0.00 H new ATOM 0 HD11 ILE A 39 2.707 -4.127 3.019 1.00 0.00 H new ATOM 0 HD12 ILE A 39 1.301 -3.965 4.098 1.00 0.00 H new ATOM 0 HD13 ILE A 39 2.848 -4.569 4.737 1.00 0.00 H new ATOM 576 N ASP A 40 0.851 -6.796 8.071 1.00 0.00 N ATOM 577 CA ASP A 40 -0.069 -7.044 9.175 1.00 0.00 C ATOM 578 C ASP A 40 -0.302 -5.698 9.857 1.00 0.00 C ATOM 579 O ASP A 40 -1.318 -5.033 9.665 1.00 0.00 O ATOM 580 CB ASP A 40 0.518 -8.083 10.146 1.00 0.00 C ATOM 581 CG ASP A 40 -0.439 -8.401 11.288 1.00 0.00 C ATOM 582 OD1 ASP A 40 -0.824 -7.444 11.995 1.00 0.00 O ATOM 583 OD2 ASP A 40 -0.751 -9.600 11.447 1.00 0.00 O ATOM 0 H ASP A 40 1.333 -5.902 8.162 1.00 0.00 H new ATOM 0 HA ASP A 40 -1.014 -7.458 8.822 1.00 0.00 H new ATOM 0 HB2 ASP A 40 0.749 -8.998 9.601 1.00 0.00 H new ATOM 0 HB3 ASP A 40 1.457 -7.709 10.553 1.00 0.00 H new ATOM 588 N LYS A 41 0.732 -5.242 10.554 1.00 0.00 N ATOM 589 CA LYS A 41 0.906 -3.912 11.084 1.00 0.00 C ATOM 590 C LYS A 41 2.411 -3.666 11.031 1.00 0.00 C ATOM 591 O LYS A 41 3.179 -4.524 10.598 1.00 0.00 O ATOM 592 CB LYS A 41 0.382 -3.826 12.529 1.00 0.00 C ATOM 593 CG LYS A 41 -1.138 -3.629 12.597 1.00 0.00 C ATOM 594 CD LYS A 41 -1.631 -3.435 14.041 1.00 0.00 C ATOM 595 CE LYS A 41 -1.174 -2.106 14.671 1.00 0.00 C ATOM 596 NZ LYS A 41 -1.658 -1.953 16.060 1.00 0.00 N ATOM 0 H LYS A 41 1.525 -5.844 10.775 1.00 0.00 H new ATOM 0 HA LYS A 41 0.350 -3.166 10.516 1.00 0.00 H new ATOM 0 HB2 LYS A 41 0.650 -4.737 13.063 1.00 0.00 H new ATOM 0 HB3 LYS A 41 0.875 -3.000 13.041 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -1.418 -2.762 11.999 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -1.635 -4.494 12.157 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -2.720 -3.479 14.054 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -1.271 -4.262 14.654 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -0.085 -2.055 14.659 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -1.538 -1.275 14.067 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -1.327 -1.045 16.445 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -2.698 -1.975 16.070 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -1.290 -2.731 16.644 1.00 0.00 H new ATOM 610 N LYS A 42 2.820 -2.484 11.481 1.00 0.00 N ATOM 611 CA LYS A 42 4.202 -2.080 11.694 1.00 0.00 C ATOM 612 C LYS A 42 4.928 -1.797 10.377 1.00 0.00 C ATOM 613 O LYS A 42 5.528 -0.735 10.244 1.00 0.00 O ATOM 614 CB LYS A 42 4.946 -3.083 12.597 1.00 0.00 C ATOM 615 CG LYS A 42 5.934 -2.381 13.541 1.00 0.00 C ATOM 616 CD LYS A 42 5.196 -1.794 14.758 1.00 0.00 C ATOM 617 CE LYS A 42 6.048 -0.796 15.557 1.00 0.00 C ATOM 618 NZ LYS A 42 7.247 -1.417 16.158 1.00 0.00 N ATOM 0 H LYS A 42 2.159 -1.744 11.719 1.00 0.00 H new ATOM 0 HA LYS A 42 4.192 -1.132 12.231 1.00 0.00 H new ATOM 0 HB2 LYS A 42 4.223 -3.649 13.184 1.00 0.00 H new ATOM 0 HB3 LYS A 42 5.484 -3.800 11.977 1.00 0.00 H new ATOM 0 HG2 LYS A 42 6.692 -3.089 13.875 1.00 0.00 H new ATOM 0 HG3 LYS A 42 6.454 -1.586 13.006 1.00 0.00 H new ATOM 0 HD2 LYS A 42 4.287 -1.297 14.419 1.00 0.00 H new ATOM 0 HD3 LYS A 42 4.888 -2.607 15.415 1.00 0.00 H new ATOM 0 HE2 LYS A 42 6.357 0.018 14.901 1.00 0.00 H new ATOM 0 HE3 LYS A 42 5.439 -0.356 16.346 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 7.783 -0.698 16.684 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 6.957 -2.176 16.807 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 7.846 -1.814 15.406 1.00 0.00 H new ATOM 632 N SER A 43 4.859 -2.710 9.404 1.00 0.00 N ATOM 633 CA SER A 43 5.333 -2.455 8.052 1.00 0.00 C ATOM 634 C SER A 43 4.334 -1.540 7.336 1.00 0.00 C ATOM 635 O SER A 43 4.616 -0.362 7.138 1.00 0.00 O ATOM 636 CB SER A 43 5.579 -3.777 7.313 1.00 0.00 C ATOM 637 OG SER A 43 6.514 -4.554 8.035 1.00 0.00 O ATOM 0 H SER A 43 4.472 -3.644 9.537 1.00 0.00 H new ATOM 0 HA SER A 43 6.293 -1.939 8.075 1.00 0.00 H new ATOM 0 HB2 SER A 43 4.643 -4.324 7.203 1.00 0.00 H new ATOM 0 HB3 SER A 43 5.953 -3.580 6.308 1.00 0.00 H new ATOM 0 HG SER A 43 6.670 -5.399 7.564 1.00 0.00 H new ATOM 643 N ALA A 44 3.149 -2.070 6.998 1.00 0.00 N ATOM 644 CA ALA A 44 2.064 -1.386 6.285 1.00 0.00 C ATOM 645 C ALA A 44 1.885 0.068 6.724 1.00 0.00 C ATOM 646 O ALA A 44 1.789 0.987 5.923 1.00 0.00 O ATOM 647 CB ALA A 44 0.761 -2.148 6.542 1.00 0.00 C ATOM 0 H ALA A 44 2.911 -3.035 7.227 1.00 0.00 H new ATOM 0 HA ALA A 44 2.321 -1.371 5.226 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -0.058 -1.654 6.020 1.00 0.00 H new ATOM 0 HB2 ALA A 44 0.860 -3.171 6.178 1.00 0.00 H new ATOM 0 HB3 ALA A 44 0.553 -2.162 7.612 1.00 0.00 H new ATOM 653 N HIS A 45 1.832 0.272 8.029 1.00 0.00 N ATOM 654 CA HIS A 45 1.461 1.549 8.616 1.00 0.00 C ATOM 655 C HIS A 45 2.636 2.513 8.767 1.00 0.00 C ATOM 656 O HIS A 45 2.463 3.607 9.301 1.00 0.00 O ATOM 657 CB HIS A 45 0.761 1.272 9.944 1.00 0.00 C ATOM 658 CG HIS A 45 -0.707 1.582 9.856 1.00 0.00 C ATOM 659 ND1 HIS A 45 -1.284 2.692 10.410 1.00 0.00 N ATOM 660 CD2 HIS A 45 -1.647 0.967 9.065 1.00 0.00 C ATOM 661 CE1 HIS A 45 -2.556 2.727 9.997 1.00 0.00 C ATOM 662 NE2 HIS A 45 -2.842 1.697 9.173 1.00 0.00 N ATOM 0 H HIS A 45 2.047 -0.450 8.717 1.00 0.00 H new ATOM 0 HA HIS A 45 0.781 2.064 7.937 1.00 0.00 H new ATOM 0 HB2 HIS A 45 0.899 0.227 10.221 1.00 0.00 H new ATOM 0 HB3 HIS A 45 1.216 1.873 10.731 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -1.494 0.081 8.467 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -3.267 3.486 10.287 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -3.735 1.492 8.725 1.00 0.00 H new ATOM 670 N LYS A 46 3.815 2.106 8.304 1.00 0.00 N ATOM 671 CA LYS A 46 4.986 2.956 8.202 1.00 0.00 C ATOM 672 C LYS A 46 5.026 3.510 6.770 1.00 0.00 C ATOM 673 O LYS A 46 3.981 3.807 6.190 1.00 0.00 O ATOM 674 CB LYS A 46 6.204 2.105 8.597 1.00 0.00 C ATOM 675 CG LYS A 46 7.473 2.908 8.897 1.00 0.00 C ATOM 676 CD LYS A 46 7.922 2.810 10.355 1.00 0.00 C ATOM 677 CE LYS A 46 9.204 3.645 10.505 1.00 0.00 C ATOM 678 NZ LYS A 46 9.792 3.538 11.854 1.00 0.00 N ATOM 0 H LYS A 46 3.981 1.152 7.983 1.00 0.00 H new ATOM 0 HA LYS A 46 4.974 3.817 8.871 1.00 0.00 H new ATOM 0 HB2 LYS A 46 5.948 1.514 9.476 1.00 0.00 H new ATOM 0 HB3 LYS A 46 6.416 1.402 7.791 1.00 0.00 H new ATOM 0 HG2 LYS A 46 8.278 2.556 8.252 1.00 0.00 H new ATOM 0 HG3 LYS A 46 7.299 3.955 8.647 1.00 0.00 H new ATOM 0 HD2 LYS A 46 7.143 3.182 11.021 1.00 0.00 H new ATOM 0 HD3 LYS A 46 8.107 1.772 10.629 1.00 0.00 H new ATOM 0 HE2 LYS A 46 9.936 3.318 9.766 1.00 0.00 H new ATOM 0 HE3 LYS A 46 8.980 4.690 10.291 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 10.653 4.118 11.904 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 9.106 3.875 12.559 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 10.032 2.545 12.051 1.00 0.00 H new ATOM 692 N ASP A 47 6.223 3.617 6.189 1.00 0.00 N ATOM 693 CA ASP A 47 6.476 4.124 4.851 1.00 0.00 C ATOM 694 C ASP A 47 5.622 3.376 3.832 1.00 0.00 C ATOM 695 O ASP A 47 5.087 3.979 2.904 1.00 0.00 O ATOM 696 CB ASP A 47 7.968 3.973 4.522 1.00 0.00 C ATOM 697 CG ASP A 47 8.856 4.669 5.544 1.00 0.00 C ATOM 698 OD1 ASP A 47 8.859 4.177 6.696 1.00 0.00 O ATOM 699 OD2 ASP A 47 9.497 5.674 5.174 1.00 0.00 O ATOM 0 H ASP A 47 7.079 3.337 6.667 1.00 0.00 H new ATOM 0 HA ASP A 47 6.208 5.180 4.808 1.00 0.00 H new ATOM 0 HB2 ASP A 47 8.224 2.914 4.482 1.00 0.00 H new ATOM 0 HB3 ASP A 47 8.164 4.386 3.532 1.00 0.00 H new ATOM 704 N ALA A 48 5.516 2.056 4.038 1.00 0.00 N ATOM 705 CA ALA A 48 4.776 1.120 3.210 1.00 0.00 C ATOM 706 C ALA A 48 3.489 1.731 2.663 1.00 0.00 C ATOM 707 O ALA A 48 3.399 1.926 1.456 1.00 0.00 O ATOM 708 CB ALA A 48 4.491 -0.158 4.003 1.00 0.00 C ATOM 0 H ALA A 48 5.970 1.599 4.829 1.00 0.00 H new ATOM 0 HA ALA A 48 5.392 0.871 2.346 1.00 0.00 H new ATOM 0 HB1 ALA A 48 3.936 -0.858 3.378 1.00 0.00 H new ATOM 0 HB2 ALA A 48 5.433 -0.614 4.309 1.00 0.00 H new ATOM 0 HB3 ALA A 48 3.902 0.086 4.887 1.00 0.00 H new ATOM 714 N CYS A 49 2.493 2.007 3.517 1.00 0.00 N ATOM 715 CA CYS A 49 1.206 2.534 3.082 1.00 0.00 C ATOM 716 C CYS A 49 1.062 4.011 3.481 1.00 0.00 C ATOM 717 O CYS A 49 0.959 4.883 2.613 1.00 0.00 O ATOM 718 CB CYS A 49 0.026 1.686 3.519 1.00 0.00 C ATOM 719 SG CYS A 49 0.144 -0.110 3.244 1.00 0.00 S ATOM 0 H CYS A 49 2.564 1.869 4.525 1.00 0.00 H new ATOM 0 HA CYS A 49 1.191 2.482 1.993 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -0.135 1.855 4.584 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -0.861 2.049 3.001 1.00 0.00 H new ATOM 0 HG CYS A 49 -0.939 -0.687 3.673 1.00 0.00 H new ATOM 724 N LYS A 50 1.036 4.324 4.785 1.00 0.00 N ATOM 725 CA LYS A 50 0.976 5.687 5.300 1.00 0.00 C ATOM 726 C LYS A 50 2.259 6.505 5.053 1.00 0.00 C ATOM 727 O LYS A 50 2.857 7.014 5.997 1.00 0.00 O ATOM 728 CB LYS A 50 0.641 5.614 6.801 1.00 0.00 C ATOM 729 CG LYS A 50 -0.828 5.249 7.056 1.00 0.00 C ATOM 730 CD LYS A 50 -1.646 6.486 7.455 1.00 0.00 C ATOM 731 CE LYS A 50 -1.671 7.564 6.359 1.00 0.00 C ATOM 732 NZ LYS A 50 -2.484 8.738 6.735 1.00 0.00 N ATOM 0 H LYS A 50 1.057 3.618 5.520 1.00 0.00 H new ATOM 0 HA LYS A 50 0.199 6.222 4.753 1.00 0.00 H new ATOM 0 HB2 LYS A 50 1.284 4.875 7.278 1.00 0.00 H new ATOM 0 HB3 LYS A 50 0.860 6.575 7.266 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -1.255 4.801 6.159 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -0.888 4.500 7.846 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -2.668 6.182 7.682 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -1.230 6.912 8.368 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -0.651 7.886 6.148 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -2.066 7.133 5.439 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -2.467 9.434 5.962 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -3.465 8.439 6.911 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -2.093 9.169 7.597 1.00 0.00 H new ATOM 746 N THR A 51 2.623 6.735 3.790 1.00 0.00 N ATOM 747 CA THR A 51 3.538 7.798 3.367 1.00 0.00 C ATOM 748 C THR A 51 3.280 8.108 1.895 1.00 0.00 C ATOM 749 O THR A 51 2.885 9.225 1.560 1.00 0.00 O ATOM 750 CB THR A 51 5.012 7.434 3.629 1.00 0.00 C ATOM 751 OG1 THR A 51 5.296 7.547 5.007 1.00 0.00 O ATOM 752 CG2 THR A 51 6.006 8.354 2.910 1.00 0.00 C ATOM 0 H THR A 51 2.280 6.172 3.012 1.00 0.00 H new ATOM 0 HA THR A 51 3.346 8.691 3.962 1.00 0.00 H new ATOM 0 HB THR A 51 5.131 6.417 3.255 1.00 0.00 H new ATOM 0 HG1 THR A 51 4.466 7.456 5.521 1.00 0.00 H new ATOM 0 HG21 THR A 51 7.024 8.040 3.139 1.00 0.00 H new ATOM 0 HG22 THR A 51 5.842 8.296 1.834 1.00 0.00 H new ATOM 0 HG23 THR A 51 5.859 9.381 3.245 1.00 0.00 H new ATOM 760 N CYS A 52 3.510 7.129 1.015 1.00 0.00 N ATOM 761 CA CYS A 52 3.494 7.330 -0.429 1.00 0.00 C ATOM 762 C CYS A 52 2.054 7.445 -0.955 1.00 0.00 C ATOM 763 O CYS A 52 1.544 6.579 -1.654 1.00 0.00 O ATOM 764 CB CYS A 52 4.264 6.214 -1.083 1.00 0.00 C ATOM 765 SG CYS A 52 4.274 6.476 -2.883 1.00 0.00 S ATOM 0 H CYS A 52 3.714 6.169 1.291 1.00 0.00 H new ATOM 0 HA CYS A 52 3.980 8.273 -0.680 1.00 0.00 H new ATOM 0 HB2 CYS A 52 5.284 6.187 -0.701 1.00 0.00 H new ATOM 0 HB3 CYS A 52 3.809 5.253 -0.845 1.00 0.00 H new ATOM 0 HG CYS A 52 3.057 6.661 -3.301 1.00 0.00 H new ATOM 770 N HIS A 53 1.383 8.538 -0.606 1.00 0.00 N ATOM 771 CA HIS A 53 0.076 8.914 -1.128 1.00 0.00 C ATOM 772 C HIS A 53 0.018 10.445 -1.144 1.00 0.00 C ATOM 773 O HIS A 53 -0.251 11.052 -2.181 1.00 0.00 O ATOM 774 CB HIS A 53 -1.053 8.259 -0.310 1.00 0.00 C ATOM 775 CG HIS A 53 -1.124 6.752 -0.428 1.00 0.00 C ATOM 776 ND1 HIS A 53 -0.527 5.854 0.429 1.00 0.00 N ATOM 777 CD2 HIS A 53 -1.520 6.048 -1.540 1.00 0.00 C ATOM 778 CE1 HIS A 53 -0.536 4.659 -0.175 1.00 0.00 C ATOM 779 NE2 HIS A 53 -1.136 4.708 -1.376 1.00 0.00 N ATOM 0 H HIS A 53 1.747 9.208 0.071 1.00 0.00 H new ATOM 0 HA HIS A 53 -0.070 8.549 -2.144 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -0.923 8.522 0.740 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -2.006 8.681 -0.629 1.00 0.00 H new ATOM 0 HD1 HIS A 53 -0.148 6.061 1.353 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -2.039 6.456 -2.395 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -0.112 3.763 0.252 1.00 0.00 H new ATOM 787 N LYS A 54 0.352 11.077 -0.012 1.00 0.00 N ATOM 788 CA LYS A 54 0.587 12.515 0.110 1.00 0.00 C ATOM 789 C LYS A 54 1.790 12.986 -0.723 1.00 0.00 C ATOM 790 O LYS A 54 2.797 13.420 -0.163 1.00 0.00 O ATOM 791 CB LYS A 54 0.735 12.931 1.579 1.00 0.00 C ATOM 792 CG LYS A 54 1.715 12.022 2.320 1.00 0.00 C ATOM 793 CD LYS A 54 2.305 12.730 3.544 1.00 0.00 C ATOM 794 CE LYS A 54 3.702 13.316 3.288 1.00 0.00 C ATOM 795 NZ LYS A 54 3.725 14.308 2.192 1.00 0.00 N ATOM 0 H LYS A 54 0.469 10.582 0.872 1.00 0.00 H new ATOM 0 HA LYS A 54 -0.293 13.012 -0.297 1.00 0.00 H new ATOM 0 HB2 LYS A 54 1.081 13.963 1.633 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -0.238 12.895 2.069 1.00 0.00 H new ATOM 0 HG2 LYS A 54 1.205 11.111 2.633 1.00 0.00 H new ATOM 0 HG3 LYS A 54 2.518 11.722 1.647 1.00 0.00 H new ATOM 0 HD2 LYS A 54 1.633 13.531 3.852 1.00 0.00 H new ATOM 0 HD3 LYS A 54 2.360 12.024 4.373 1.00 0.00 H new ATOM 0 HE2 LYS A 54 4.065 13.786 4.202 1.00 0.00 H new ATOM 0 HE3 LYS A 54 4.391 12.506 3.050 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 4.614 14.847 2.230 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 3.657 13.817 1.278 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 2.920 14.959 2.296 1.00 0.00 H new ATOM 809 N SER A 55 1.678 12.929 -2.048 1.00 0.00 N ATOM 810 CA SER A 55 2.655 13.470 -2.982 1.00 0.00 C ATOM 811 C SER A 55 1.910 14.274 -4.044 1.00 0.00 C ATOM 812 O SER A 55 2.203 15.449 -4.239 1.00 0.00 O ATOM 813 CB SER A 55 3.505 12.337 -3.573 1.00 0.00 C ATOM 814 OG SER A 55 4.632 12.855 -4.254 1.00 0.00 O ATOM 0 H SER A 55 0.881 12.492 -2.512 1.00 0.00 H new ATOM 0 HA SER A 55 3.351 14.140 -2.477 1.00 0.00 H new ATOM 0 HB2 SER A 55 3.832 11.668 -2.777 1.00 0.00 H new ATOM 0 HB3 SER A 55 2.901 11.744 -4.260 1.00 0.00 H new ATOM 0 HG SER A 55 5.161 12.116 -4.621 1.00 0.00 H new ATOM 820 N ASN A 56 0.942 13.640 -4.716 1.00 0.00 N ATOM 821 CA ASN A 56 0.076 14.304 -5.682 1.00 0.00 C ATOM 822 C ASN A 56 -1.273 14.597 -5.025 1.00 0.00 C ATOM 823 O ASN A 56 -1.584 15.745 -4.720 1.00 0.00 O ATOM 824 CB ASN A 56 -0.053 13.423 -6.933 1.00 0.00 C ATOM 825 CG ASN A 56 -0.867 14.081 -8.043 1.00 0.00 C ATOM 826 OD1 ASN A 56 -1.388 15.181 -7.896 1.00 0.00 O ATOM 827 ND2 ASN A 56 -0.955 13.410 -9.186 1.00 0.00 N ATOM 0 H ASN A 56 0.741 12.647 -4.600 1.00 0.00 H new ATOM 0 HA ASN A 56 0.500 15.257 -5.998 1.00 0.00 H new ATOM 0 HB2 ASN A 56 0.943 13.189 -7.310 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -0.521 12.478 -6.658 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -1.467 13.808 -9.973 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -0.510 12.497 -9.277 1.00 0.00 H new ATOM 834 N ASN A 57 -2.069 13.554 -4.778 1.00 0.00 N ATOM 835 CA ASN A 57 -3.437 13.656 -4.292 1.00 0.00 C ATOM 836 C ASN A 57 -3.908 12.251 -3.918 1.00 0.00 C ATOM 837 O ASN A 57 -3.226 11.281 -4.242 1.00 0.00 O ATOM 838 CB ASN A 57 -4.350 14.239 -5.385 1.00 0.00 C ATOM 839 CG ASN A 57 -4.557 13.253 -6.535 1.00 0.00 C ATOM 840 OD1 ASN A 57 -3.614 12.878 -7.222 1.00 0.00 O ATOM 841 ND2 ASN A 57 -5.791 12.803 -6.749 1.00 0.00 N ATOM 0 H ASN A 57 -1.766 12.590 -4.916 1.00 0.00 H new ATOM 0 HA ASN A 57 -3.479 14.317 -3.426 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -5.315 14.500 -4.951 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -3.914 15.161 -5.770 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -5.967 12.132 -7.497 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -6.561 13.129 -6.165 1.00 0.00 H new ATOM 848 N GLY A 58 -5.078 12.148 -3.280 1.00 0.00 N ATOM 849 CA GLY A 58 -5.753 10.883 -3.013 1.00 0.00 C ATOM 850 C GLY A 58 -6.027 10.685 -1.518 1.00 0.00 C ATOM 851 O GLY A 58 -5.716 11.563 -0.711 1.00 0.00 O ATOM 0 H GLY A 58 -5.588 12.959 -2.930 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -6.694 10.851 -3.562 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -5.141 10.060 -3.382 1.00 0.00 H new ATOM 905 N CYS A 62 -6.614 9.878 6.826 1.00 0.00 N ATOM 906 CA CYS A 62 -7.091 8.735 7.576 1.00 0.00 C ATOM 907 C CYS A 62 -8.527 8.391 7.176 1.00 0.00 C ATOM 908 O CYS A 62 -9.219 9.211 6.573 1.00 0.00 O ATOM 909 CB CYS A 62 -6.916 9.024 9.037 1.00 0.00 C ATOM 910 SG CYS A 62 -7.152 7.526 10.036 1.00 0.00 S ATOM 0 HA CYS A 62 -6.510 7.842 7.346 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -5.919 9.429 9.213 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -7.629 9.787 9.347 1.00 0.00 H new ATOM 0 HG CYS A 62 -6.991 7.813 11.294 1.00 0.00 H new ATOM 915 N GLY A 63 -8.933 7.141 7.410 1.00 0.00 N ATOM 916 CA GLY A 63 -10.108 6.562 6.772 1.00 0.00 C ATOM 917 C GLY A 63 -9.983 6.596 5.246 1.00 0.00 C ATOM 918 O GLY A 63 -10.986 6.657 4.542 1.00 0.00 O ATOM 0 H GLY A 63 -8.454 6.505 8.048 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -10.236 5.532 7.106 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -10.999 7.110 7.079 1.00 0.00 H new ATOM 922 N GLY A 64 -8.745 6.571 4.733 1.00 0.00 N ATOM 923 CA GLY A 64 -8.475 6.631 3.310 1.00 0.00 C ATOM 924 C GLY A 64 -8.671 5.254 2.681 1.00 0.00 C ATOM 925 O GLY A 64 -9.540 5.056 1.839 1.00 0.00 O ATOM 0 H GLY A 64 -7.904 6.508 5.307 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -9.139 7.354 2.836 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -7.455 6.976 3.140 1.00 0.00 H new ATOM 929 N CYS A 65 -7.833 4.304 3.100 1.00 0.00 N ATOM 930 CA CYS A 65 -7.810 2.939 2.585 1.00 0.00 C ATOM 931 C CYS A 65 -8.987 2.148 3.152 1.00 0.00 C ATOM 932 O CYS A 65 -9.643 1.402 2.433 1.00 0.00 O ATOM 933 CB CYS A 65 -6.489 2.309 2.961 1.00 0.00 C ATOM 934 SG CYS A 65 -5.171 3.139 2.033 1.00 0.00 S ATOM 0 H CYS A 65 -7.135 4.470 3.825 1.00 0.00 H new ATOM 0 HA CYS A 65 -7.908 2.938 1.499 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -6.315 2.404 4.033 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -6.499 1.243 2.733 1.00 0.00 H new ATOM 0 HG CYS A 65 -4.024 2.613 2.344 1.00 0.00 H new ATOM 939 N HIS A 66 -9.224 2.301 4.457 1.00 0.00 N ATOM 940 CA HIS A 66 -10.199 1.533 5.216 1.00 0.00 C ATOM 941 C HIS A 66 -11.636 1.906 4.856 1.00 0.00 C ATOM 942 O HIS A 66 -12.185 2.865 5.399 1.00 0.00 O ATOM 943 CB HIS A 66 -9.904 1.693 6.710 1.00 0.00 C ATOM 944 CG HIS A 66 -8.582 1.078 7.096 1.00 0.00 C ATOM 945 ND1 HIS A 66 -8.307 -0.265 7.181 1.00 0.00 N ATOM 946 CD2 HIS A 66 -7.444 1.756 7.425 1.00 0.00 C ATOM 947 CE1 HIS A 66 -7.028 -0.389 7.583 1.00 0.00 C ATOM 948 NE2 HIS A 66 -6.456 0.822 7.751 1.00 0.00 N ATOM 0 H HIS A 66 -8.725 2.984 5.026 1.00 0.00 H new ATOM 0 HA HIS A 66 -10.105 0.479 4.954 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -9.899 2.752 6.967 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -10.702 1.228 7.289 1.00 0.00 H new ATOM 0 HD1 HIS A 66 -8.953 -1.028 6.977 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -7.327 2.830 7.432 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -6.527 -1.331 7.749 1.00 0.00 H new ATOM 956 N ILE A 67 -12.263 1.128 3.968 1.00 0.00 N ATOM 957 CA ILE A 67 -13.618 1.386 3.503 1.00 0.00 C ATOM 958 C ILE A 67 -14.649 0.932 4.550 1.00 0.00 C ATOM 959 O ILE A 67 -15.385 -0.024 4.318 1.00 0.00 O ATOM 960 CB ILE A 67 -13.846 0.764 2.107 1.00 0.00 C ATOM 961 CG1 ILE A 67 -12.722 1.093 1.103 1.00 0.00 C ATOM 962 CG2 ILE A 67 -15.192 1.212 1.510 1.00 0.00 C ATOM 963 CD1 ILE A 67 -12.406 2.588 0.961 1.00 0.00 C ATOM 0 H ILE A 67 -11.838 0.299 3.553 1.00 0.00 H new ATOM 0 HA ILE A 67 -13.757 2.461 3.384 1.00 0.00 H new ATOM 0 HB ILE A 67 -13.848 -0.314 2.268 1.00 0.00 H new ATOM 0 HG12 ILE A 67 -11.815 0.572 1.410 1.00 0.00 H new ATOM 0 HG13 ILE A 67 -13.000 0.700 0.125 1.00 0.00 H new ATOM 0 HG21 ILE A 67 -15.324 0.758 0.528 1.00 0.00 H new ATOM 0 HG22 ILE A 67 -16.004 0.898 2.166 1.00 0.00 H new ATOM 0 HG23 ILE A 67 -15.203 2.298 1.412 1.00 0.00 H new ATOM 0 HD11 ILE A 67 -11.604 2.723 0.235 1.00 0.00 H new ATOM 0 HD12 ILE A 67 -13.296 3.117 0.621 1.00 0.00 H new ATOM 0 HD13 ILE A 67 -12.093 2.987 1.926 1.00 0.00 H new ATOM 975 N LYS A 68 -14.728 1.683 5.655 1.00 0.00 N ATOM 976 CA LYS A 68 -15.835 1.709 6.610 1.00 0.00 C ATOM 977 C LYS A 68 -15.837 0.535 7.600 1.00 0.00 C ATOM 978 O LYS A 68 -16.244 0.780 8.757 1.00 0.00 O ATOM 979 CB LYS A 68 -17.179 1.871 5.870 1.00 0.00 C ATOM 980 CG LYS A 68 -18.364 2.193 6.798 1.00 0.00 C ATOM 981 CD LYS A 68 -19.435 1.090 6.792 1.00 0.00 C ATOM 982 CE LYS A 68 -18.905 -0.206 7.426 1.00 0.00 C ATOM 983 NZ LYS A 68 -19.913 -1.281 7.458 1.00 0.00 N ATOM 984 OXT LYS A 68 -15.534 -0.603 7.184 1.00 0.00 O ATOM 0 H LYS A 68 -13.979 2.323 5.918 1.00 0.00 H new ATOM 0 HA LYS A 68 -15.686 2.585 7.241 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -17.082 2.666 5.130 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -17.396 0.953 5.325 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -17.997 2.333 7.815 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -18.816 3.136 6.490 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -20.315 1.431 7.338 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -19.752 0.893 5.768 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -18.034 -0.548 6.868 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -18.571 0.003 8.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -19.501 -2.130 7.895 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -20.735 -0.969 8.013 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -20.215 -1.503 6.488 1.00 0.00 H new