USER MOD reduce.3.24.130724 H: found=0, std=0, add=597, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 593 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 34 TYR OH : rot -134:sc= 1.17 USER MOD Set 1.2: A 36 SER OG : rot 83:sc= 2.55 USER MOD Set 2.1: A 29 HIS : no HE2:sc= -0.0723 K(o=1.1,f=-0.38) USER MOD Set 2.2: A 61 THR OG1 : rot 82:sc= 1.13 USER MOD Single : A 1 MET CE :methyl -173:sc= 0 (180deg=-0.0676) USER MOD Single : A 1 MET N :NH3+ 144:sc= 0.202 (180deg=-0.00894) USER MOD Single : A 13 MET CE :methyl 173:sc= -0.554 (180deg=-0.85) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 102:sc= 0.508 USER MOD Single : A 20 HIS : no HD1:sc= -1.06 X(o=-1.1,f=-1.4) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 83:sc= 1.11 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 9:sc= 0.27 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 CYS SG : rot 19:sc= 0.0463 USER MOD Single : A 41 THR OG1 : rot -48:sc= 0.0298 USER MOD Single : A 42 ASN : amide:sc= 0.655 K(o=0.66,f=0) USER MOD Single : A 43 LYS NZ :NH3+ 137:sc= 0.935 (180deg=-4.07!) USER MOD Single : A 45 HIS : no HE2:sc= 0.427 K(o=0.43,f=-5.2!) USER MOD Single : A 47 LYS NZ :NH3+ -178:sc= 0.728 (180deg=0.39!) USER MOD Single : A 48 TYR OH : rot 130:sc= 0 USER MOD Single : A 60 HIS : no HD1:sc= -0.0218 K(o=-0.022,f=-0.57) USER MOD Single : A 64 SER OG : rot 76:sc= 1.2 USER MOD Single : A 70 SER OG : rot 110:sc= 0.17 USER MOD Single : A 73 LYS NZ :NH3+ -172:sc= -0.507 (180deg=-0.972!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -13.524 -12.673 -9.584 1.00 4.98 N ATOM 2 CA MET A 1 -12.303 -11.870 -9.444 1.00 4.13 C ATOM 3 C MET A 1 -12.601 -10.810 -8.401 1.00 2.93 C ATOM 4 O MET A 1 -13.770 -10.432 -8.310 1.00 3.11 O ATOM 5 CB MET A 1 -11.914 -11.204 -10.777 1.00 4.93 C ATOM 6 CG MET A 1 -12.959 -10.213 -11.326 1.00 5.32 C ATOM 7 SD MET A 1 -12.498 -9.318 -12.831 1.00 7.28 S ATOM 8 CE MET A 1 -11.210 -8.219 -12.194 1.00 8.83 C ATOM 0 H1 MET A 1 -13.640 -12.957 -10.578 1.00 4.98 H new ATOM 0 H2 MET A 1 -13.452 -13.522 -8.987 1.00 4.98 H new ATOM 0 H3 MET A 1 -14.346 -12.110 -9.287 1.00 4.98 H new ATOM 0 HA MET A 1 -11.465 -12.501 -9.149 1.00 4.13 H new ATOM 0 HB2 MET A 1 -10.969 -10.678 -10.643 1.00 4.93 H new ATOM 0 HB3 MET A 1 -11.744 -11.982 -11.521 1.00 4.93 H new ATOM 0 HG2 MET A 1 -13.881 -10.761 -11.522 1.00 5.32 H new ATOM 0 HG3 MET A 1 -13.181 -9.483 -10.548 1.00 5.32 H new ATOM 0 HE1 MET A 1 -10.913 -7.517 -12.973 1.00 8.83 H new ATOM 0 HE2 MET A 1 -11.594 -7.668 -11.336 1.00 8.83 H new ATOM 0 HE3 MET A 1 -10.346 -8.809 -11.889 1.00 8.83 H new ATOM 20 N GLY A 2 -11.600 -10.333 -7.672 1.00 2.84 N ATOM 21 CA GLY A 2 -11.635 -9.031 -7.050 1.00 2.78 C ATOM 22 C GLY A 2 -10.775 -8.080 -7.879 1.00 1.83 C ATOM 23 O GLY A 2 -10.246 -8.465 -8.923 1.00 2.40 O ATOM 0 H GLY A 2 -10.737 -10.849 -7.499 1.00 2.84 H new ATOM 0 HA2 GLY A 2 -12.660 -8.665 -6.994 1.00 2.78 H new ATOM 0 HA3 GLY A 2 -11.260 -9.088 -6.028 1.00 2.78 H new ATOM 27 N ASP A 3 -10.675 -6.839 -7.399 1.00 2.07 N ATOM 28 CA ASP A 3 -9.812 -5.751 -7.841 1.00 1.64 C ATOM 29 C ASP A 3 -10.160 -4.591 -6.894 1.00 1.67 C ATOM 30 O ASP A 3 -10.768 -4.834 -5.849 1.00 2.40 O ATOM 31 CB ASP A 3 -9.982 -5.427 -9.342 1.00 1.81 C ATOM 32 CG ASP A 3 -8.960 -4.411 -9.825 1.00 2.67 C ATOM 33 OD1 ASP A 3 -7.762 -4.743 -9.961 1.00 3.43 O ATOM 34 OD2 ASP A 3 -9.328 -3.219 -9.926 1.00 3.77 O ATOM 0 H ASP A 3 -11.256 -6.546 -6.613 1.00 2.07 H new ATOM 0 HA ASP A 3 -8.752 -5.999 -7.781 1.00 1.64 H new ATOM 0 HB2 ASP A 3 -9.885 -6.344 -9.924 1.00 1.81 H new ATOM 0 HB3 ASP A 3 -10.987 -5.043 -9.518 1.00 1.81 H new ATOM 39 N GLY A 4 -9.820 -3.351 -7.232 1.00 2.13 N ATOM 40 CA GLY A 4 -9.962 -2.193 -6.373 1.00 2.26 C ATOM 41 C GLY A 4 -8.916 -1.170 -6.799 1.00 2.27 C ATOM 42 O GLY A 4 -7.924 -1.525 -7.446 1.00 2.63 O ATOM 0 H GLY A 4 -9.425 -3.123 -8.144 1.00 2.13 H new ATOM 0 HA2 GLY A 4 -10.964 -1.774 -6.459 1.00 2.26 H new ATOM 0 HA3 GLY A 4 -9.821 -2.472 -5.329 1.00 2.26 H new ATOM 46 N VAL A 5 -9.130 0.096 -6.454 1.00 2.20 N ATOM 47 CA VAL A 5 -8.212 1.186 -6.735 1.00 2.32 C ATOM 48 C VAL A 5 -8.065 2.030 -5.474 1.00 2.26 C ATOM 49 O VAL A 5 -8.188 3.253 -5.494 1.00 3.27 O ATOM 50 CB VAL A 5 -8.711 2.001 -7.945 1.00 2.54 C ATOM 51 CG1 VAL A 5 -8.548 1.184 -9.228 1.00 2.39 C ATOM 52 CG2 VAL A 5 -10.176 2.441 -7.822 1.00 3.60 C ATOM 0 H VAL A 5 -9.970 0.396 -5.959 1.00 2.20 H new ATOM 0 HA VAL A 5 -7.227 0.806 -7.005 1.00 2.32 H new ATOM 0 HB VAL A 5 -8.101 2.904 -7.976 1.00 2.54 H new ATOM 0 HG11 VAL A 5 -8.903 1.767 -10.078 1.00 2.39 H new ATOM 0 HG12 VAL A 5 -7.496 0.937 -9.371 1.00 2.39 H new ATOM 0 HG13 VAL A 5 -9.129 0.265 -9.150 1.00 2.39 H new ATOM 0 HG21 VAL A 5 -10.461 3.010 -8.707 1.00 3.60 H new ATOM 0 HG22 VAL A 5 -10.814 1.562 -7.735 1.00 3.60 H new ATOM 0 HG23 VAL A 5 -10.295 3.065 -6.936 1.00 3.60 H new ATOM 62 N LEU A 6 -7.681 1.371 -4.382 1.00 1.36 N ATOM 63 CA LEU A 6 -7.398 2.059 -3.141 1.00 1.05 C ATOM 64 C LEU A 6 -6.008 2.661 -3.256 1.00 0.90 C ATOM 65 O LEU A 6 -4.993 1.961 -3.241 1.00 0.76 O ATOM 66 CB LEU A 6 -7.508 1.119 -1.944 1.00 0.99 C ATOM 67 CG LEU A 6 -8.953 1.050 -1.422 1.00 1.59 C ATOM 68 CD1 LEU A 6 -9.187 -0.250 -0.655 1.00 2.07 C ATOM 69 CD2 LEU A 6 -9.225 2.223 -0.472 1.00 2.80 C ATOM 0 H LEU A 6 -7.561 0.359 -4.340 1.00 1.36 H new ATOM 0 HA LEU A 6 -8.132 2.847 -2.972 1.00 1.05 H new ATOM 0 HB2 LEU A 6 -7.174 0.122 -2.230 1.00 0.99 H new ATOM 0 HB3 LEU A 6 -6.847 1.461 -1.148 1.00 0.99 H new ATOM 0 HG LEU A 6 -9.622 1.096 -2.281 1.00 1.59 H new ATOM 0 HD11 LEU A 6 -10.215 -0.279 -0.294 1.00 2.07 H new ATOM 0 HD12 LEU A 6 -9.010 -1.099 -1.315 1.00 2.07 H new ATOM 0 HD13 LEU A 6 -8.503 -0.301 0.192 1.00 2.07 H new ATOM 0 HD21 LEU A 6 -10.251 2.166 -0.107 1.00 2.80 H new ATOM 0 HD22 LEU A 6 -8.537 2.175 0.372 1.00 2.80 H new ATOM 0 HD23 LEU A 6 -9.081 3.163 -1.004 1.00 2.80 H new ATOM 81 N GLU A 7 -6.009 3.984 -3.362 1.00 1.13 N ATOM 82 CA GLU A 7 -4.844 4.820 -3.200 1.00 1.09 C ATOM 83 C GLU A 7 -4.808 5.260 -1.744 1.00 1.05 C ATOM 84 O GLU A 7 -5.265 6.353 -1.411 1.00 1.83 O ATOM 85 CB GLU A 7 -4.892 6.006 -4.163 1.00 1.21 C ATOM 86 CG GLU A 7 -4.976 5.519 -5.613 1.00 1.15 C ATOM 87 CD GLU A 7 -4.419 6.558 -6.564 1.00 1.83 C ATOM 88 OE1 GLU A 7 -4.747 7.756 -6.413 1.00 2.55 O ATOM 89 OE2 GLU A 7 -3.537 6.195 -7.376 1.00 3.00 O ATOM 0 H GLU A 7 -6.855 4.515 -3.571 1.00 1.13 H new ATOM 0 HA GLU A 7 -3.931 4.276 -3.441 1.00 1.09 H new ATOM 0 HB2 GLU A 7 -5.754 6.633 -3.934 1.00 1.21 H new ATOM 0 HB3 GLU A 7 -4.004 6.624 -4.032 1.00 1.21 H new ATOM 0 HG2 GLU A 7 -4.421 4.587 -5.721 1.00 1.15 H new ATOM 0 HG3 GLU A 7 -6.013 5.304 -5.869 1.00 1.15 H new ATOM 96 N LEU A 8 -4.265 4.407 -0.873 1.00 0.52 N ATOM 97 CA LEU A 8 -4.080 4.804 0.512 1.00 0.58 C ATOM 98 C LEU A 8 -2.847 5.704 0.546 1.00 0.49 C ATOM 99 O LEU A 8 -1.806 5.386 -0.034 1.00 0.46 O ATOM 100 CB LEU A 8 -4.005 3.618 1.496 1.00 0.73 C ATOM 101 CG LEU A 8 -3.177 2.424 0.999 1.00 0.69 C ATOM 102 CD1 LEU A 8 -2.377 1.814 2.152 1.00 0.92 C ATOM 103 CD2 LEU A 8 -4.093 1.355 0.388 1.00 1.47 C ATOM 0 H LEU A 8 -3.955 3.462 -1.099 1.00 0.52 H new ATOM 0 HA LEU A 8 -4.956 5.348 0.865 1.00 0.58 H new ATOM 0 HB2 LEU A 8 -3.582 3.970 2.437 1.00 0.73 H new ATOM 0 HB3 LEU A 8 -5.018 3.277 1.710 1.00 0.73 H new ATOM 0 HG LEU A 8 -2.487 2.782 0.235 1.00 0.69 H new ATOM 0 HD11 LEU A 8 -1.795 0.969 1.784 1.00 0.92 H new ATOM 0 HD12 LEU A 8 -1.704 2.565 2.565 1.00 0.92 H new ATOM 0 HD13 LEU A 8 -3.061 1.473 2.929 1.00 0.92 H new ATOM 0 HD21 LEU A 8 -3.491 0.515 0.040 1.00 1.47 H new ATOM 0 HD22 LEU A 8 -4.800 1.007 1.142 1.00 1.47 H new ATOM 0 HD23 LEU A 8 -4.640 1.782 -0.453 1.00 1.47 H new ATOM 115 N VAL A 9 -2.998 6.865 1.174 1.00 0.52 N ATOM 116 CA VAL A 9 -1.953 7.855 1.297 1.00 0.51 C ATOM 117 C VAL A 9 -1.045 7.361 2.419 1.00 0.50 C ATOM 118 O VAL A 9 -1.520 7.134 3.529 1.00 0.71 O ATOM 119 CB VAL A 9 -2.552 9.245 1.574 1.00 0.62 C ATOM 120 CG1 VAL A 9 -1.468 10.327 1.508 1.00 0.80 C ATOM 121 CG2 VAL A 9 -3.631 9.591 0.538 1.00 1.11 C ATOM 0 H VAL A 9 -3.873 7.143 1.619 1.00 0.52 H new ATOM 0 HA VAL A 9 -1.380 7.972 0.377 1.00 0.51 H new ATOM 0 HB VAL A 9 -2.989 9.214 2.572 1.00 0.62 H new ATOM 0 HG11 VAL A 9 -1.914 11.301 1.707 1.00 0.80 H new ATOM 0 HG12 VAL A 9 -0.701 10.120 2.254 1.00 0.80 H new ATOM 0 HG13 VAL A 9 -1.017 10.330 0.516 1.00 0.80 H new ATOM 0 HG21 VAL A 9 -4.040 10.578 0.754 1.00 1.11 H new ATOM 0 HG22 VAL A 9 -3.191 9.591 -0.459 1.00 1.11 H new ATOM 0 HG23 VAL A 9 -4.429 8.850 0.583 1.00 1.11 H new ATOM 131 N VAL A 10 0.224 7.131 2.097 1.00 0.43 N ATOM 132 CA VAL A 10 1.255 6.525 2.909 1.00 0.41 C ATOM 133 C VAL A 10 2.267 7.611 3.293 1.00 0.45 C ATOM 134 O VAL A 10 3.294 7.793 2.632 1.00 0.58 O ATOM 135 CB VAL A 10 1.867 5.347 2.132 1.00 0.46 C ATOM 136 CG1 VAL A 10 0.935 4.131 2.201 1.00 0.64 C ATOM 137 CG2 VAL A 10 2.098 5.655 0.649 1.00 0.77 C ATOM 0 H VAL A 10 0.581 7.390 1.177 1.00 0.43 H new ATOM 0 HA VAL A 10 0.863 6.113 3.839 1.00 0.41 H new ATOM 0 HB VAL A 10 2.830 5.151 2.603 1.00 0.46 H new ATOM 0 HG11 VAL A 10 1.377 3.302 1.648 1.00 0.64 H new ATOM 0 HG12 VAL A 10 0.794 3.839 3.242 1.00 0.64 H new ATOM 0 HG13 VAL A 10 -0.030 4.387 1.762 1.00 0.64 H new ATOM 0 HG21 VAL A 10 2.531 4.783 0.159 1.00 0.77 H new ATOM 0 HG22 VAL A 10 1.147 5.902 0.176 1.00 0.77 H new ATOM 0 HG23 VAL A 10 2.780 6.500 0.555 1.00 0.77 H new ATOM 147 N ARG A 11 1.976 8.359 4.363 1.00 0.45 N ATOM 148 CA ARG A 11 2.845 9.465 4.751 1.00 0.52 C ATOM 149 C ARG A 11 4.071 8.903 5.461 1.00 0.53 C ATOM 150 O ARG A 11 3.951 7.964 6.246 1.00 0.65 O ATOM 151 CB ARG A 11 2.150 10.488 5.662 1.00 0.70 C ATOM 152 CG ARG A 11 1.006 11.262 4.994 1.00 1.62 C ATOM 153 CD ARG A 11 -0.377 10.629 5.181 1.00 2.12 C ATOM 154 NE ARG A 11 -0.766 10.569 6.604 1.00 2.55 N ATOM 155 CZ ARG A 11 -2.010 10.400 7.071 1.00 3.65 C ATOM 156 NH1 ARG A 11 -3.061 10.485 6.248 1.00 4.49 N ATOM 157 NH2 ARG A 11 -2.174 10.132 8.366 1.00 4.61 N ATOM 0 H ARG A 11 1.162 8.220 4.962 1.00 0.45 H new ATOM 0 HA ARG A 11 3.125 9.994 3.840 1.00 0.52 H new ATOM 0 HB2 ARG A 11 1.758 9.969 6.537 1.00 0.70 H new ATOM 0 HB3 ARG A 11 2.893 11.200 6.020 1.00 0.70 H new ATOM 0 HG2 ARG A 11 0.986 12.275 5.395 1.00 1.62 H new ATOM 0 HG3 ARG A 11 1.213 11.345 3.927 1.00 1.62 H new ATOM 0 HD2 ARG A 11 -1.118 11.204 4.626 1.00 2.12 H new ATOM 0 HD3 ARG A 11 -0.376 9.623 4.762 1.00 2.12 H new ATOM 0 HE ARG A 11 -0.020 10.665 7.293 1.00 2.55 H new ATOM 0 HH11 ARG A 11 -2.918 10.680 5.257 1.00 4.49 H new ATOM 0 HH12 ARG A 11 -4.005 10.355 6.611 1.00 4.49 H new ATOM 0 HH21 ARG A 11 -1.362 10.060 8.979 1.00 4.61 H new ATOM 0 HH22 ARG A 11 -3.112 9.999 8.745 1.00 4.61 H new ATOM 171 N GLY A 12 5.240 9.483 5.179 1.00 0.56 N ATOM 172 CA GLY A 12 6.497 9.133 5.826 1.00 0.57 C ATOM 173 C GLY A 12 7.553 8.679 4.821 1.00 0.50 C ATOM 174 O GLY A 12 8.740 8.709 5.137 1.00 0.69 O ATOM 0 H GLY A 12 5.336 10.221 4.482 1.00 0.56 H new ATOM 0 HA2 GLY A 12 6.871 9.994 6.380 1.00 0.57 H new ATOM 0 HA3 GLY A 12 6.322 8.338 6.551 1.00 0.57 H new ATOM 178 N MET A 13 7.151 8.266 3.612 1.00 0.58 N ATOM 179 CA MET A 13 8.116 7.923 2.584 1.00 0.65 C ATOM 180 C MET A 13 8.952 9.151 2.233 1.00 0.89 C ATOM 181 O MET A 13 8.454 10.276 2.300 1.00 1.46 O ATOM 182 CB MET A 13 7.410 7.460 1.316 1.00 1.27 C ATOM 183 CG MET A 13 6.423 6.307 1.508 1.00 0.84 C ATOM 184 SD MET A 13 5.309 6.132 0.099 1.00 1.35 S ATOM 185 CE MET A 13 6.528 6.027 -1.218 1.00 1.35 C ATOM 0 H MET A 13 6.175 8.165 3.333 1.00 0.58 H new ATOM 0 HA MET A 13 8.747 7.122 2.969 1.00 0.65 H new ATOM 0 HB2 MET A 13 6.876 8.307 0.886 1.00 1.27 H new ATOM 0 HB3 MET A 13 8.163 7.156 0.589 1.00 1.27 H new ATOM 0 HG2 MET A 13 6.974 5.378 1.652 1.00 0.84 H new ATOM 0 HG3 MET A 13 5.840 6.476 2.413 1.00 0.84 H new ATOM 0 HE1 MET A 13 6.029 5.791 -2.158 1.00 1.35 H new ATOM 0 HE2 MET A 13 7.045 6.982 -1.312 1.00 1.35 H new ATOM 0 HE3 MET A 13 7.250 5.245 -0.984 1.00 1.35 H new ATOM 195 N THR A 14 10.194 8.916 1.812 1.00 0.83 N ATOM 196 CA THR A 14 11.141 9.957 1.440 1.00 1.29 C ATOM 197 C THR A 14 11.948 9.573 0.192 1.00 1.08 C ATOM 198 O THR A 14 12.185 10.432 -0.656 1.00 1.14 O ATOM 199 CB THR A 14 12.002 10.331 2.661 1.00 1.94 C ATOM 200 OG1 THR A 14 12.873 11.396 2.346 1.00 2.65 O ATOM 201 CG2 THR A 14 12.824 9.165 3.219 1.00 2.55 C ATOM 0 H THR A 14 10.575 7.974 1.719 1.00 0.83 H new ATOM 0 HA THR A 14 10.600 10.857 1.147 1.00 1.29 H new ATOM 0 HB THR A 14 11.295 10.628 3.436 1.00 1.94 H new ATOM 0 HG1 THR A 14 13.411 11.622 3.133 1.00 2.65 H new ATOM 0 HG21 THR A 14 13.404 9.506 4.077 1.00 2.55 H new ATOM 0 HG22 THR A 14 12.154 8.363 3.530 1.00 2.55 H new ATOM 0 HG23 THR A 14 13.500 8.795 2.448 1.00 2.55 H new ATOM 209 N CYS A 15 12.362 8.304 0.044 1.00 1.04 N ATOM 210 CA CYS A 15 13.318 7.908 -0.983 1.00 1.04 C ATOM 211 C CYS A 15 13.016 6.508 -1.516 1.00 0.93 C ATOM 212 O CYS A 15 12.161 5.800 -0.983 1.00 0.75 O ATOM 213 CB CYS A 15 14.726 7.977 -0.379 1.00 1.19 C ATOM 214 SG CYS A 15 15.064 6.703 0.863 1.00 1.63 S ATOM 0 H CYS A 15 12.042 7.535 0.632 1.00 1.04 H new ATOM 0 HA CYS A 15 13.245 8.587 -1.832 1.00 1.04 H new ATOM 0 HB2 CYS A 15 15.458 7.889 -1.182 1.00 1.19 H new ATOM 0 HB3 CYS A 15 14.867 8.958 0.075 1.00 1.19 H new ATOM 219 N ALA A 16 13.758 6.111 -2.558 1.00 1.10 N ATOM 220 CA ALA A 16 13.673 4.818 -3.230 1.00 1.11 C ATOM 221 C ALA A 16 13.560 3.651 -2.246 1.00 1.00 C ATOM 222 O ALA A 16 12.808 2.707 -2.483 1.00 0.91 O ATOM 223 CB ALA A 16 14.894 4.637 -4.135 1.00 1.39 C ATOM 0 H ALA A 16 14.467 6.716 -2.972 1.00 1.10 H new ATOM 0 HA ALA A 16 12.761 4.812 -3.827 1.00 1.11 H new ATOM 0 HB1 ALA A 16 14.834 3.672 -4.639 1.00 1.39 H new ATOM 0 HB2 ALA A 16 14.917 5.434 -4.879 1.00 1.39 H new ATOM 0 HB3 ALA A 16 15.802 4.676 -3.533 1.00 1.39 H new ATOM 229 N SER A 17 14.302 3.717 -1.138 1.00 1.09 N ATOM 230 CA SER A 17 14.224 2.739 -0.071 1.00 1.15 C ATOM 231 C SER A 17 12.773 2.500 0.349 1.00 0.94 C ATOM 232 O SER A 17 12.310 1.362 0.412 1.00 1.05 O ATOM 233 CB SER A 17 15.078 3.216 1.105 1.00 1.35 C ATOM 234 OG SER A 17 16.332 3.654 0.613 1.00 1.54 O ATOM 0 H SER A 17 14.977 4.461 -0.963 1.00 1.09 H new ATOM 0 HA SER A 17 14.611 1.784 -0.425 1.00 1.15 H new ATOM 0 HB2 SER A 17 14.575 4.027 1.631 1.00 1.35 H new ATOM 0 HB3 SER A 17 15.216 2.408 1.823 1.00 1.35 H new ATOM 0 HG SER A 17 16.343 4.633 0.572 1.00 1.54 H new ATOM 240 N CYS A 18 12.045 3.581 0.625 1.00 0.72 N ATOM 241 CA CYS A 18 10.670 3.517 1.080 1.00 0.58 C ATOM 242 C CYS A 18 9.779 2.929 -0.015 1.00 0.54 C ATOM 243 O CYS A 18 8.902 2.108 0.258 1.00 0.71 O ATOM 244 CB CYS A 18 10.227 4.921 1.488 1.00 0.47 C ATOM 245 SG CYS A 18 11.289 5.705 2.736 1.00 0.62 S ATOM 0 H CYS A 18 12.403 4.532 0.536 1.00 0.72 H new ATOM 0 HA CYS A 18 10.584 2.860 1.946 1.00 0.58 H new ATOM 0 HB2 CYS A 18 10.201 5.554 0.601 1.00 0.47 H new ATOM 0 HB3 CYS A 18 9.209 4.871 1.874 1.00 0.47 H new ATOM 250 N VAL A 19 10.031 3.344 -1.259 1.00 0.49 N ATOM 251 CA VAL A 19 9.298 2.867 -2.422 1.00 0.52 C ATOM 252 C VAL A 19 9.384 1.346 -2.456 1.00 0.56 C ATOM 253 O VAL A 19 8.377 0.643 -2.362 1.00 0.51 O ATOM 254 CB VAL A 19 9.862 3.484 -3.718 1.00 0.70 C ATOM 255 CG1 VAL A 19 9.028 3.128 -4.955 1.00 0.66 C ATOM 256 CG2 VAL A 19 9.944 5.005 -3.604 1.00 0.85 C ATOM 0 H VAL A 19 10.756 4.026 -1.483 1.00 0.49 H new ATOM 0 HA VAL A 19 8.254 3.172 -2.350 1.00 0.52 H new ATOM 0 HB VAL A 19 10.858 3.061 -3.844 1.00 0.70 H new ATOM 0 HG11 VAL A 19 9.471 3.589 -5.838 1.00 0.66 H new ATOM 0 HG12 VAL A 19 9.009 2.046 -5.082 1.00 0.66 H new ATOM 0 HG13 VAL A 19 8.010 3.496 -4.826 1.00 0.66 H new ATOM 0 HG21 VAL A 19 10.345 5.418 -4.530 1.00 0.85 H new ATOM 0 HG22 VAL A 19 8.948 5.411 -3.427 1.00 0.85 H new ATOM 0 HG23 VAL A 19 10.598 5.273 -2.774 1.00 0.85 H new ATOM 266 N HIS A 20 10.611 0.833 -2.576 1.00 0.70 N ATOM 267 CA HIS A 20 10.806 -0.582 -2.753 1.00 0.80 C ATOM 268 C HIS A 20 10.422 -1.364 -1.494 1.00 0.78 C ATOM 269 O HIS A 20 9.974 -2.503 -1.616 1.00 0.84 O ATOM 270 CB HIS A 20 12.194 -0.857 -3.342 1.00 1.01 C ATOM 271 CG HIS A 20 13.424 -0.509 -2.538 1.00 1.16 C ATOM 272 ND1 HIS A 20 14.635 -0.143 -3.083 1.00 1.36 N ATOM 273 CD2 HIS A 20 13.648 -0.791 -1.219 1.00 1.23 C ATOM 274 CE1 HIS A 20 15.559 -0.201 -2.109 1.00 1.52 C ATOM 275 NE2 HIS A 20 15.007 -0.603 -0.954 1.00 1.45 N ATOM 0 H HIS A 20 11.470 1.383 -2.552 1.00 0.70 H new ATOM 0 HA HIS A 20 10.115 -0.972 -3.500 1.00 0.80 H new ATOM 0 HB2 HIS A 20 12.246 -1.921 -3.574 1.00 1.01 H new ATOM 0 HB3 HIS A 20 12.260 -0.320 -4.289 1.00 1.01 H new ATOM 0 HD2 HIS A 20 12.902 -1.105 -0.504 1.00 1.23 H new ATOM 0 HE1 HIS A 20 16.603 0.043 -2.238 1.00 1.52 H new ATOM 0 HE2 HIS A 20 15.483 -0.743 -0.063 1.00 1.45 H new ATOM 283 N LYS A 21 10.540 -0.767 -0.299 1.00 0.75 N ATOM 284 CA LYS A 21 10.044 -1.379 0.927 1.00 0.81 C ATOM 285 C LYS A 21 8.557 -1.668 0.755 1.00 0.70 C ATOM 286 O LYS A 21 8.137 -2.819 0.895 1.00 0.75 O ATOM 287 CB LYS A 21 10.274 -0.465 2.140 1.00 0.92 C ATOM 288 CG LYS A 21 11.730 -0.449 2.625 1.00 0.92 C ATOM 289 CD LYS A 21 11.959 -1.443 3.770 1.00 1.89 C ATOM 290 CE LYS A 21 13.413 -1.346 4.254 1.00 2.68 C ATOM 291 NZ LYS A 21 13.666 -2.201 5.433 1.00 4.16 N ATOM 0 H LYS A 21 10.978 0.144 -0.163 1.00 0.75 H new ATOM 0 HA LYS A 21 10.588 -2.305 1.112 1.00 0.81 H new ATOM 0 HB2 LYS A 21 9.974 0.551 1.882 1.00 0.92 H new ATOM 0 HB3 LYS A 21 9.630 -0.790 2.957 1.00 0.92 H new ATOM 0 HG2 LYS A 21 12.393 -0.692 1.794 1.00 0.92 H new ATOM 0 HG3 LYS A 21 11.991 0.556 2.958 1.00 0.92 H new ATOM 0 HD2 LYS A 21 11.276 -1.229 4.592 1.00 1.89 H new ATOM 0 HD3 LYS A 21 11.744 -2.457 3.433 1.00 1.89 H new ATOM 0 HE2 LYS A 21 14.084 -1.637 3.445 1.00 2.68 H new ATOM 0 HE3 LYS A 21 13.643 -0.310 4.502 1.00 2.68 H new ATOM 0 HZ1 LYS A 21 14.659 -2.104 5.725 1.00 4.16 H new ATOM 0 HZ2 LYS A 21 13.045 -1.908 6.214 1.00 4.16 H new ATOM 0 HZ3 LYS A 21 13.472 -3.193 5.190 1.00 4.16 H new ATOM 305 N ILE A 22 7.769 -0.633 0.442 1.00 0.57 N ATOM 306 CA ILE A 22 6.338 -0.802 0.236 1.00 0.49 C ATOM 307 C ILE A 22 6.109 -1.859 -0.834 1.00 0.47 C ATOM 308 O ILE A 22 5.477 -2.876 -0.562 1.00 0.55 O ATOM 309 CB ILE A 22 5.640 0.535 -0.082 1.00 0.44 C ATOM 310 CG1 ILE A 22 5.692 1.379 1.194 1.00 0.68 C ATOM 311 CG2 ILE A 22 4.180 0.291 -0.502 1.00 0.80 C ATOM 312 CD1 ILE A 22 5.265 2.838 1.079 1.00 0.57 C ATOM 0 H ILE A 22 8.102 0.324 0.328 1.00 0.57 H new ATOM 0 HA ILE A 22 5.880 -1.150 1.162 1.00 0.49 H new ATOM 0 HB ILE A 22 6.137 1.046 -0.907 1.00 0.44 H new ATOM 0 HG12 ILE A 22 5.061 0.900 1.943 1.00 0.68 H new ATOM 0 HG13 ILE A 22 6.713 1.354 1.575 1.00 0.68 H new ATOM 0 HG21 ILE A 22 3.701 1.245 -0.723 1.00 0.80 H new ATOM 0 HG22 ILE A 22 4.158 -0.341 -1.390 1.00 0.80 H new ATOM 0 HG23 ILE A 22 3.646 -0.204 0.309 1.00 0.80 H new ATOM 0 HD11 ILE A 22 5.349 3.320 2.053 1.00 0.57 H new ATOM 0 HD12 ILE A 22 5.909 3.350 0.364 1.00 0.57 H new ATOM 0 HD13 ILE A 22 4.231 2.889 0.738 1.00 0.57 H new ATOM 324 N GLU A 23 6.622 -1.639 -2.041 1.00 0.45 N ATOM 325 CA GLU A 23 6.262 -2.491 -3.157 1.00 0.50 C ATOM 326 C GLU A 23 6.656 -3.949 -2.913 1.00 0.55 C ATOM 327 O GLU A 23 5.824 -4.828 -3.118 1.00 0.52 O ATOM 328 CB GLU A 23 6.788 -1.903 -4.466 1.00 0.62 C ATOM 329 CG GLU A 23 6.080 -0.559 -4.688 1.00 1.19 C ATOM 330 CD GLU A 23 6.408 0.077 -6.025 1.00 1.37 C ATOM 331 OE1 GLU A 23 7.488 -0.236 -6.569 1.00 2.02 O ATOM 332 OE2 GLU A 23 5.559 0.886 -6.457 1.00 2.59 O ATOM 0 H GLU A 23 7.277 -0.890 -2.264 1.00 0.45 H new ATOM 0 HA GLU A 23 5.176 -2.516 -3.250 1.00 0.50 H new ATOM 0 HB2 GLU A 23 7.868 -1.763 -4.417 1.00 0.62 H new ATOM 0 HB3 GLU A 23 6.592 -2.581 -5.297 1.00 0.62 H new ATOM 0 HG2 GLU A 23 5.002 -0.708 -4.619 1.00 1.19 H new ATOM 0 HG3 GLU A 23 6.359 0.127 -3.889 1.00 1.19 H new ATOM 339 N SER A 24 7.870 -4.214 -2.422 1.00 0.77 N ATOM 340 CA SER A 24 8.292 -5.574 -2.098 1.00 0.95 C ATOM 341 C SER A 24 7.397 -6.185 -1.016 1.00 0.98 C ATOM 342 O SER A 24 6.951 -7.327 -1.122 1.00 1.10 O ATOM 343 CB SER A 24 9.757 -5.588 -1.646 1.00 1.22 C ATOM 344 OG SER A 24 10.579 -4.962 -2.609 1.00 1.46 O ATOM 0 H SER A 24 8.577 -3.501 -2.241 1.00 0.77 H new ATOM 0 HA SER A 24 8.197 -6.179 -3.000 1.00 0.95 H new ATOM 0 HB2 SER A 24 9.853 -5.075 -0.689 1.00 1.22 H new ATOM 0 HB3 SER A 24 10.086 -6.616 -1.491 1.00 1.22 H new ATOM 0 HG SER A 24 10.551 -3.991 -2.482 1.00 1.46 H new ATOM 350 N SER A 25 7.152 -5.427 0.057 1.00 0.97 N ATOM 351 CA SER A 25 6.325 -5.897 1.159 1.00 1.15 C ATOM 352 C SER A 25 4.922 -6.255 0.650 1.00 1.03 C ATOM 353 O SER A 25 4.362 -7.289 1.015 1.00 1.19 O ATOM 354 CB SER A 25 6.305 -4.823 2.251 1.00 1.35 C ATOM 355 OG SER A 25 5.729 -5.325 3.442 1.00 1.76 O ATOM 0 H SER A 25 7.518 -4.483 0.181 1.00 0.97 H new ATOM 0 HA SER A 25 6.739 -6.808 1.592 1.00 1.15 H new ATOM 0 HB2 SER A 25 7.321 -4.481 2.449 1.00 1.35 H new ATOM 0 HB3 SER A 25 5.740 -3.958 1.905 1.00 1.35 H new ATOM 0 HG SER A 25 5.728 -4.623 4.126 1.00 1.76 H new ATOM 361 N LEU A 26 4.369 -5.413 -0.222 1.00 0.81 N ATOM 362 CA LEU A 26 3.050 -5.609 -0.797 1.00 0.87 C ATOM 363 C LEU A 26 3.021 -6.790 -1.760 1.00 0.83 C ATOM 364 O LEU A 26 2.132 -7.625 -1.641 1.00 1.02 O ATOM 365 CB LEU A 26 2.541 -4.315 -1.439 1.00 0.83 C ATOM 366 CG LEU A 26 1.776 -3.415 -0.451 1.00 1.08 C ATOM 367 CD1 LEU A 26 0.351 -3.933 -0.216 1.00 2.03 C ATOM 368 CD2 LEU A 26 2.455 -3.220 0.912 1.00 1.21 C ATOM 0 H LEU A 26 4.835 -4.567 -0.549 1.00 0.81 H new ATOM 0 HA LEU A 26 2.363 -5.862 0.011 1.00 0.87 H new ATOM 0 HB2 LEU A 26 3.386 -3.761 -1.847 1.00 0.83 H new ATOM 0 HB3 LEU A 26 1.889 -4.563 -2.276 1.00 0.83 H new ATOM 0 HG LEU A 26 1.763 -2.441 -0.940 1.00 1.08 H new ATOM 0 HD11 LEU A 26 -0.164 -3.277 0.486 1.00 2.03 H new ATOM 0 HD12 LEU A 26 -0.191 -3.949 -1.162 1.00 2.03 H new ATOM 0 HD13 LEU A 26 0.394 -4.942 0.195 1.00 2.03 H new ATOM 0 HD21 LEU A 26 1.839 -2.572 1.536 1.00 1.21 H new ATOM 0 HD22 LEU A 26 2.574 -4.187 1.401 1.00 1.21 H new ATOM 0 HD23 LEU A 26 3.434 -2.763 0.769 1.00 1.21 H new ATOM 380 N THR A 27 3.962 -6.905 -2.699 1.00 0.67 N ATOM 381 CA THR A 27 3.976 -8.049 -3.611 1.00 0.73 C ATOM 382 C THR A 27 4.027 -9.380 -2.848 1.00 1.12 C ATOM 383 O THR A 27 3.445 -10.369 -3.292 1.00 2.44 O ATOM 384 CB THR A 27 5.102 -7.930 -4.646 1.00 0.92 C ATOM 385 OG1 THR A 27 6.327 -7.660 -4.002 1.00 1.88 O ATOM 386 CG2 THR A 27 4.801 -6.816 -5.653 1.00 1.05 C ATOM 0 H THR A 27 4.713 -6.231 -2.847 1.00 0.67 H new ATOM 0 HA THR A 27 3.037 -8.040 -4.164 1.00 0.73 H new ATOM 0 HB THR A 27 5.172 -8.878 -5.180 1.00 0.92 H new ATOM 0 HG1 THR A 27 6.214 -7.752 -3.033 1.00 1.88 H new ATOM 0 HG21 THR A 27 5.613 -6.751 -6.377 1.00 1.05 H new ATOM 0 HG22 THR A 27 3.869 -7.037 -6.173 1.00 1.05 H new ATOM 0 HG23 THR A 27 4.706 -5.866 -5.127 1.00 1.05 H new ATOM 394 N LYS A 28 4.678 -9.410 -1.680 1.00 0.95 N ATOM 395 CA LYS A 28 4.641 -10.553 -0.779 1.00 1.15 C ATOM 396 C LYS A 28 3.196 -10.961 -0.419 1.00 1.00 C ATOM 397 O LYS A 28 2.914 -12.151 -0.264 1.00 1.13 O ATOM 398 CB LYS A 28 5.551 -10.268 0.434 1.00 1.55 C ATOM 399 CG LYS A 28 4.917 -10.583 1.792 1.00 2.33 C ATOM 400 CD LYS A 28 5.894 -10.252 2.927 1.00 2.76 C ATOM 401 CE LYS A 28 5.279 -10.646 4.277 1.00 3.88 C ATOM 402 NZ LYS A 28 6.126 -10.229 5.414 1.00 4.78 N ATOM 0 H LYS A 28 5.246 -8.635 -1.337 1.00 0.95 H new ATOM 0 HA LYS A 28 5.042 -11.435 -1.279 1.00 1.15 H new ATOM 0 HB2 LYS A 28 6.466 -10.851 0.331 1.00 1.55 H new ATOM 0 HB3 LYS A 28 5.839 -9.217 0.417 1.00 1.55 H new ATOM 0 HG2 LYS A 28 3.999 -10.008 1.914 1.00 2.33 H new ATOM 0 HG3 LYS A 28 4.641 -11.637 1.836 1.00 2.33 H new ATOM 0 HD2 LYS A 28 6.834 -10.784 2.776 1.00 2.76 H new ATOM 0 HD3 LYS A 28 6.126 -9.187 2.920 1.00 2.76 H new ATOM 0 HE2 LYS A 28 4.293 -10.191 4.373 1.00 3.88 H new ATOM 0 HE3 LYS A 28 5.136 -11.726 4.309 1.00 3.88 H new ATOM 0 HZ1 LYS A 28 5.674 -10.514 6.306 1.00 4.78 H new ATOM 0 HZ2 LYS A 28 7.058 -10.683 5.337 1.00 4.78 H new ATOM 0 HZ3 LYS A 28 6.242 -9.196 5.400 1.00 4.78 H new ATOM 416 N HIS A 29 2.275 -10.002 -0.266 1.00 1.00 N ATOM 417 CA HIS A 29 0.862 -10.317 -0.107 1.00 1.34 C ATOM 418 C HIS A 29 0.317 -10.854 -1.431 1.00 1.35 C ATOM 419 O HIS A 29 -0.090 -10.082 -2.290 1.00 1.74 O ATOM 420 CB HIS A 29 0.045 -9.095 0.330 1.00 1.83 C ATOM 421 CG HIS A 29 0.211 -8.698 1.771 1.00 0.85 C ATOM 422 ND1 HIS A 29 -0.633 -9.051 2.799 1.00 1.82 N ATOM 423 CD2 HIS A 29 1.069 -7.747 2.253 1.00 1.07 C ATOM 424 CE1 HIS A 29 -0.294 -8.322 3.873 1.00 2.92 C ATOM 425 NE2 HIS A 29 0.744 -7.520 3.591 1.00 2.52 N ATOM 0 H HIS A 29 2.489 -9.005 -0.250 1.00 1.00 H new ATOM 0 HA HIS A 29 0.770 -11.069 0.677 1.00 1.34 H new ATOM 0 HB2 HIS A 29 0.322 -8.248 -0.298 1.00 1.83 H new ATOM 0 HB3 HIS A 29 -1.010 -9.297 0.144 1.00 1.83 H new ATOM 0 HD1 HIS A 29 -1.382 -9.742 2.753 1.00 1.82 H new ATOM 0 HD2 HIS A 29 1.856 -7.260 1.697 1.00 1.07 H new ATOM 0 HE1 HIS A 29 -0.788 -8.374 4.832 1.00 2.92 H new ATOM 433 N ARG A 30 0.261 -12.180 -1.562 1.00 1.35 N ATOM 434 CA ARG A 30 -0.246 -12.885 -2.741 1.00 1.72 C ATOM 435 C ARG A 30 -1.517 -12.265 -3.345 1.00 2.06 C ATOM 436 O ARG A 30 -1.660 -12.238 -4.562 1.00 3.81 O ATOM 437 CB ARG A 30 -0.516 -14.357 -2.398 1.00 1.99 C ATOM 438 CG ARG A 30 0.730 -15.099 -1.895 1.00 2.72 C ATOM 439 CD ARG A 30 0.417 -16.596 -1.766 1.00 3.15 C ATOM 440 NE ARG A 30 1.546 -17.344 -1.187 1.00 4.51 N ATOM 441 CZ ARG A 30 1.817 -17.451 0.126 1.00 5.65 C ATOM 442 NH1 ARG A 30 1.067 -16.794 1.018 1.00 5.81 N ATOM 443 NH2 ARG A 30 2.835 -18.214 0.539 1.00 7.18 N ATOM 0 H ARG A 30 0.577 -12.813 -0.828 1.00 1.35 H new ATOM 0 HA ARG A 30 0.534 -12.797 -3.497 1.00 1.72 H new ATOM 0 HB2 ARG A 30 -1.294 -14.409 -1.636 1.00 1.99 H new ATOM 0 HB3 ARG A 30 -0.901 -14.865 -3.282 1.00 1.99 H new ATOM 0 HG2 ARG A 30 1.560 -14.948 -2.586 1.00 2.72 H new ATOM 0 HG3 ARG A 30 1.041 -14.697 -0.931 1.00 2.72 H new ATOM 0 HD2 ARG A 30 -0.466 -16.730 -1.141 1.00 3.15 H new ATOM 0 HD3 ARG A 30 0.177 -17.003 -2.748 1.00 3.15 H new ATOM 0 HE ARG A 30 2.174 -17.820 -1.835 1.00 4.51 H new ATOM 0 HH11 ARG A 30 0.291 -16.213 0.702 1.00 5.81 H new ATOM 0 HH12 ARG A 30 1.272 -16.874 2.014 1.00 5.81 H new ATOM 0 HH21 ARG A 30 3.406 -18.715 -0.142 1.00 7.18 H new ATOM 0 HH22 ARG A 30 3.040 -18.295 1.535 1.00 7.18 H new ATOM 457 N GLY A 31 -2.455 -11.812 -2.504 1.00 0.84 N ATOM 458 CA GLY A 31 -3.733 -11.274 -2.961 1.00 0.99 C ATOM 459 C GLY A 31 -3.648 -9.862 -3.538 1.00 0.81 C ATOM 460 O GLY A 31 -4.665 -9.339 -3.990 1.00 0.81 O ATOM 0 H GLY A 31 -2.345 -11.810 -1.490 1.00 0.84 H new ATOM 0 HA2 GLY A 31 -4.144 -11.940 -3.719 1.00 0.99 H new ATOM 0 HA3 GLY A 31 -4.433 -11.271 -2.125 1.00 0.99 H new ATOM 464 N ILE A 32 -2.468 -9.231 -3.540 1.00 0.86 N ATOM 465 CA ILE A 32 -2.230 -8.019 -4.284 1.00 0.84 C ATOM 466 C ILE A 32 -2.043 -8.426 -5.748 1.00 0.97 C ATOM 467 O ILE A 32 -1.179 -9.232 -6.085 1.00 1.19 O ATOM 468 CB ILE A 32 -1.031 -7.268 -3.662 1.00 0.84 C ATOM 469 CG1 ILE A 32 -1.300 -5.771 -3.523 1.00 1.04 C ATOM 470 CG2 ILE A 32 0.294 -7.470 -4.391 1.00 1.06 C ATOM 471 CD1 ILE A 32 -1.024 -4.973 -4.792 1.00 2.33 C ATOM 0 H ILE A 32 -1.656 -9.560 -3.018 1.00 0.86 H new ATOM 0 HA ILE A 32 -3.061 -7.315 -4.241 1.00 0.84 H new ATOM 0 HB ILE A 32 -0.927 -7.720 -2.676 1.00 0.84 H new ATOM 0 HG12 ILE A 32 -2.340 -5.624 -3.232 1.00 1.04 H new ATOM 0 HG13 ILE A 32 -0.685 -5.375 -2.715 1.00 1.04 H new ATOM 0 HG21 ILE A 32 1.078 -6.906 -3.885 1.00 1.06 H new ATOM 0 HG22 ILE A 32 0.551 -8.529 -4.391 1.00 1.06 H new ATOM 0 HG23 ILE A 32 0.201 -7.119 -5.419 1.00 1.06 H new ATOM 0 HD11 ILE A 32 -1.239 -3.919 -4.613 1.00 2.33 H new ATOM 0 HD12 ILE A 32 0.023 -5.087 -5.073 1.00 2.33 H new ATOM 0 HD13 ILE A 32 -1.659 -5.341 -5.598 1.00 2.33 H new ATOM 483 N LEU A 33 -2.882 -7.879 -6.618 1.00 0.96 N ATOM 484 CA LEU A 33 -2.789 -8.048 -8.051 1.00 1.14 C ATOM 485 C LEU A 33 -1.718 -7.102 -8.592 1.00 1.10 C ATOM 486 O LEU A 33 -0.885 -7.524 -9.393 1.00 1.15 O ATOM 487 CB LEU A 33 -4.157 -7.776 -8.687 1.00 1.30 C ATOM 488 CG LEU A 33 -5.250 -8.763 -8.249 1.00 1.42 C ATOM 489 CD1 LEU A 33 -6.608 -8.277 -8.768 1.00 2.34 C ATOM 490 CD2 LEU A 33 -4.976 -10.174 -8.786 1.00 2.02 C ATOM 0 H LEU A 33 -3.665 -7.291 -6.332 1.00 0.96 H new ATOM 0 HA LEU A 33 -2.503 -9.070 -8.299 1.00 1.14 H new ATOM 0 HB2 LEU A 33 -4.471 -6.764 -8.433 1.00 1.30 H new ATOM 0 HB3 LEU A 33 -4.058 -7.816 -9.772 1.00 1.30 H new ATOM 0 HG LEU A 33 -5.255 -8.808 -7.160 1.00 1.42 H new ATOM 0 HD11 LEU A 33 -7.386 -8.975 -8.459 1.00 2.34 H new ATOM 0 HD12 LEU A 33 -6.822 -7.290 -8.358 1.00 2.34 H new ATOM 0 HD13 LEU A 33 -6.582 -8.220 -9.856 1.00 2.34 H new ATOM 0 HD21 LEU A 33 -5.767 -10.848 -8.458 1.00 2.02 H new ATOM 0 HD22 LEU A 33 -4.948 -10.150 -9.875 1.00 2.02 H new ATOM 0 HD23 LEU A 33 -4.018 -10.528 -8.406 1.00 2.02 H new ATOM 502 N TYR A 34 -1.727 -5.825 -8.179 1.00 1.06 N ATOM 503 CA TYR A 34 -0.756 -4.860 -8.675 1.00 1.17 C ATOM 504 C TYR A 34 -0.582 -3.715 -7.675 1.00 1.11 C ATOM 505 O TYR A 34 -1.573 -3.124 -7.250 1.00 1.38 O ATOM 506 CB TYR A 34 -1.231 -4.357 -10.042 1.00 1.31 C ATOM 507 CG TYR A 34 -0.342 -3.305 -10.661 1.00 1.48 C ATOM 508 CD1 TYR A 34 0.788 -3.688 -11.405 1.00 2.18 C ATOM 509 CD2 TYR A 34 -0.636 -1.944 -10.475 1.00 2.77 C ATOM 510 CE1 TYR A 34 1.626 -2.707 -11.959 1.00 2.25 C ATOM 511 CE2 TYR A 34 0.197 -0.965 -11.037 1.00 2.95 C ATOM 512 CZ TYR A 34 1.347 -1.346 -11.750 1.00 1.87 C ATOM 513 OH TYR A 34 2.221 -0.400 -12.191 1.00 2.06 O ATOM 0 H TYR A 34 -2.395 -5.447 -7.507 1.00 1.06 H new ATOM 0 HA TYR A 34 0.221 -5.329 -8.790 1.00 1.17 H new ATOM 0 HB2 TYR A 34 -1.300 -5.205 -10.724 1.00 1.31 H new ATOM 0 HB3 TYR A 34 -2.237 -3.950 -9.937 1.00 1.31 H new ATOM 0 HD1 TYR A 34 1.011 -4.735 -11.550 1.00 2.18 H new ATOM 0 HD2 TYR A 34 -1.502 -1.652 -9.900 1.00 2.77 H new ATOM 0 HE1 TYR A 34 2.485 -2.999 -12.546 1.00 2.25 H new ATOM 0 HE2 TYR A 34 -0.045 0.081 -10.922 1.00 2.95 H new ATOM 0 HH TYR A 34 2.369 0.263 -11.485 1.00 2.06 H new ATOM 523 N CYS A 35 0.661 -3.392 -7.302 1.00 0.89 N ATOM 524 CA CYS A 35 0.987 -2.194 -6.531 1.00 0.80 C ATOM 525 C CYS A 35 1.613 -1.148 -7.448 1.00 0.90 C ATOM 526 O CYS A 35 2.226 -1.477 -8.464 1.00 1.37 O ATOM 527 CB CYS A 35 1.959 -2.471 -5.372 1.00 0.88 C ATOM 528 SG CYS A 35 3.522 -3.134 -5.999 1.00 2.88 S ATOM 0 H CYS A 35 1.475 -3.963 -7.531 1.00 0.89 H new ATOM 0 HA CYS A 35 0.051 -1.835 -6.103 1.00 0.80 H new ATOM 0 HB2 CYS A 35 2.144 -1.551 -4.817 1.00 0.88 H new ATOM 0 HB3 CYS A 35 1.511 -3.179 -4.675 1.00 0.88 H new ATOM 0 HG CYS A 35 3.633 -2.860 -7.265 1.00 2.88 H new ATOM 534 N SER A 36 1.479 0.121 -7.064 1.00 0.59 N ATOM 535 CA SER A 36 2.381 1.189 -7.460 1.00 0.74 C ATOM 536 C SER A 36 2.372 2.235 -6.351 1.00 0.53 C ATOM 537 O SER A 36 1.349 2.900 -6.159 1.00 0.67 O ATOM 538 CB SER A 36 1.959 1.815 -8.792 1.00 1.12 C ATOM 539 OG SER A 36 2.212 0.919 -9.852 1.00 1.98 O ATOM 0 H SER A 36 0.723 0.436 -6.456 1.00 0.59 H new ATOM 0 HA SER A 36 3.384 0.789 -7.605 1.00 0.74 H new ATOM 0 HB2 SER A 36 0.899 2.067 -8.764 1.00 1.12 H new ATOM 0 HB3 SER A 36 2.504 2.745 -8.954 1.00 1.12 H new ATOM 0 HG SER A 36 1.476 0.275 -9.919 1.00 1.98 H new ATOM 545 N VAL A 37 3.470 2.372 -5.607 1.00 0.49 N ATOM 546 CA VAL A 37 3.631 3.443 -4.653 1.00 0.45 C ATOM 547 C VAL A 37 4.361 4.630 -5.291 1.00 0.50 C ATOM 548 O VAL A 37 5.086 4.467 -6.271 1.00 0.81 O ATOM 549 CB VAL A 37 4.339 2.853 -3.431 1.00 0.60 C ATOM 550 CG1 VAL A 37 5.853 2.882 -3.566 1.00 1.82 C ATOM 551 CG2 VAL A 37 3.940 3.580 -2.163 1.00 1.50 C ATOM 0 H VAL A 37 4.267 1.737 -5.657 1.00 0.49 H new ATOM 0 HA VAL A 37 2.673 3.852 -4.330 1.00 0.45 H new ATOM 0 HB VAL A 37 4.021 1.812 -3.372 1.00 0.60 H new ATOM 0 HG11 VAL A 37 6.306 2.452 -2.673 1.00 1.82 H new ATOM 0 HG12 VAL A 37 6.152 2.302 -4.439 1.00 1.82 H new ATOM 0 HG13 VAL A 37 6.188 3.913 -3.683 1.00 1.82 H new ATOM 0 HG21 VAL A 37 4.459 3.139 -1.312 1.00 1.50 H new ATOM 0 HG22 VAL A 37 4.210 4.633 -2.247 1.00 1.50 H new ATOM 0 HG23 VAL A 37 2.863 3.492 -2.017 1.00 1.50 H new ATOM 561 N ALA A 38 4.193 5.834 -4.737 1.00 0.62 N ATOM 562 CA ALA A 38 4.988 6.990 -5.116 1.00 0.79 C ATOM 563 C ALA A 38 5.084 7.980 -3.964 1.00 0.83 C ATOM 564 O ALA A 38 4.079 8.329 -3.344 1.00 0.73 O ATOM 565 CB ALA A 38 4.411 7.689 -6.344 1.00 0.87 C ATOM 0 H ALA A 38 3.500 6.028 -4.014 1.00 0.62 H new ATOM 0 HA ALA A 38 5.986 6.628 -5.363 1.00 0.79 H new ATOM 0 HB1 ALA A 38 5.031 8.549 -6.598 1.00 0.87 H new ATOM 0 HB2 ALA A 38 4.393 6.994 -7.183 1.00 0.87 H new ATOM 0 HB3 ALA A 38 3.397 8.025 -6.129 1.00 0.87 H new ATOM 571 N LEU A 39 6.302 8.468 -3.726 1.00 0.98 N ATOM 572 CA LEU A 39 6.587 9.496 -2.733 1.00 0.95 C ATOM 573 C LEU A 39 5.995 10.836 -3.172 1.00 0.85 C ATOM 574 O LEU A 39 5.551 11.615 -2.335 1.00 0.74 O ATOM 575 CB LEU A 39 8.098 9.567 -2.452 1.00 1.21 C ATOM 576 CG LEU A 39 8.967 9.998 -3.650 1.00 0.88 C ATOM 577 CD1 LEU A 39 9.287 11.497 -3.594 1.00 1.75 C ATOM 578 CD2 LEU A 39 10.284 9.213 -3.644 1.00 1.54 C ATOM 0 H LEU A 39 7.131 8.152 -4.229 1.00 0.98 H new ATOM 0 HA LEU A 39 6.107 9.235 -1.790 1.00 0.95 H new ATOM 0 HB2 LEU A 39 8.267 10.264 -1.631 1.00 1.21 H new ATOM 0 HB3 LEU A 39 8.435 8.588 -2.112 1.00 1.21 H new ATOM 0 HG LEU A 39 8.406 9.791 -4.561 1.00 0.88 H new ATOM 0 HD11 LEU A 39 9.901 11.770 -4.452 1.00 1.75 H new ATOM 0 HD12 LEU A 39 8.359 12.068 -3.615 1.00 1.75 H new ATOM 0 HD13 LEU A 39 9.829 11.719 -2.675 1.00 1.75 H new ATOM 0 HD21 LEU A 39 10.895 9.521 -4.493 1.00 1.54 H new ATOM 0 HD22 LEU A 39 10.822 9.413 -2.718 1.00 1.54 H new ATOM 0 HD23 LEU A 39 10.072 8.146 -3.718 1.00 1.54 H new ATOM 590 N ALA A 40 5.948 11.072 -4.491 1.00 0.99 N ATOM 591 CA ALA A 40 5.495 12.307 -5.127 1.00 1.08 C ATOM 592 C ALA A 40 4.226 12.889 -4.499 1.00 0.91 C ATOM 593 O ALA A 40 4.097 14.105 -4.395 1.00 1.04 O ATOM 594 CB ALA A 40 5.282 12.051 -6.621 1.00 1.36 C ATOM 0 H ALA A 40 6.240 10.370 -5.171 1.00 0.99 H new ATOM 0 HA ALA A 40 6.273 13.055 -4.973 1.00 1.08 H new ATOM 0 HB1 ALA A 40 4.944 12.968 -7.103 1.00 1.36 H new ATOM 0 HB2 ALA A 40 6.220 11.729 -7.072 1.00 1.36 H new ATOM 0 HB3 ALA A 40 4.530 11.273 -6.753 1.00 1.36 H new ATOM 600 N THR A 41 3.286 12.030 -4.095 1.00 0.76 N ATOM 601 CA THR A 41 2.121 12.446 -3.322 1.00 0.76 C ATOM 602 C THR A 41 1.805 11.403 -2.258 1.00 0.54 C ATOM 603 O THR A 41 0.649 11.114 -1.967 1.00 0.83 O ATOM 604 CB THR A 41 0.980 12.801 -4.275 1.00 1.19 C ATOM 605 OG1 THR A 41 -0.055 13.510 -3.626 1.00 2.45 O ATOM 606 CG2 THR A 41 0.411 11.629 -5.068 1.00 1.48 C ATOM 0 H THR A 41 3.314 11.030 -4.296 1.00 0.76 H new ATOM 0 HA THR A 41 2.313 13.359 -2.759 1.00 0.76 H new ATOM 0 HB THR A 41 1.450 13.453 -5.011 1.00 1.19 H new ATOM 0 HG1 THR A 41 -0.295 13.050 -2.794 1.00 2.45 H new ATOM 0 HG21 THR A 41 -0.392 11.983 -5.714 1.00 1.48 H new ATOM 0 HG22 THR A 41 1.198 11.186 -5.677 1.00 1.48 H new ATOM 0 HG23 THR A 41 0.020 10.880 -4.380 1.00 1.48 H new ATOM 614 N ASN A 42 2.880 10.848 -1.686 1.00 0.53 N ATOM 615 CA ASN A 42 2.866 9.841 -0.630 1.00 0.55 C ATOM 616 C ASN A 42 1.695 8.881 -0.810 1.00 0.50 C ATOM 617 O ASN A 42 0.843 8.785 0.066 1.00 0.74 O ATOM 618 CB ASN A 42 2.842 10.543 0.739 1.00 0.74 C ATOM 619 CG ASN A 42 4.251 10.904 1.182 1.00 1.22 C ATOM 620 OD1 ASN A 42 4.690 12.037 1.032 1.00 1.61 O ATOM 621 ND2 ASN A 42 4.974 9.931 1.728 1.00 2.40 N ATOM 0 H ASN A 42 3.827 11.105 -1.964 1.00 0.53 H new ATOM 0 HA ASN A 42 3.771 9.237 -0.686 1.00 0.55 H new ATOM 0 HB2 ASN A 42 2.232 11.444 0.681 1.00 0.74 H new ATOM 0 HB3 ASN A 42 2.378 9.891 1.479 1.00 0.74 H new ATOM 0 HD21 ASN A 42 5.928 10.117 2.038 1.00 2.40 H new ATOM 0 HD22 ASN A 42 4.575 8.999 1.837 1.00 2.40 H new ATOM 628 N LYS A 43 1.624 8.191 -1.950 1.00 0.47 N ATOM 629 CA LYS A 43 0.472 7.377 -2.309 1.00 0.54 C ATOM 630 C LYS A 43 0.889 5.930 -2.540 1.00 0.42 C ATOM 631 O LYS A 43 1.958 5.695 -3.091 1.00 0.66 O ATOM 632 CB LYS A 43 -0.241 7.980 -3.528 1.00 0.96 C ATOM 633 CG LYS A 43 0.573 8.001 -4.835 1.00 2.32 C ATOM 634 CD LYS A 43 -0.338 7.821 -6.062 1.00 2.13 C ATOM 635 CE LYS A 43 -1.458 8.868 -6.147 1.00 1.76 C ATOM 636 NZ LYS A 43 -2.433 8.545 -7.211 1.00 1.96 N ATOM 0 H LYS A 43 2.367 8.184 -2.648 1.00 0.47 H new ATOM 0 HA LYS A 43 -0.239 7.374 -1.482 1.00 0.54 H new ATOM 0 HB2 LYS A 43 -1.159 7.420 -3.703 1.00 0.96 H new ATOM 0 HB3 LYS A 43 -0.532 9.002 -3.287 1.00 0.96 H new ATOM 0 HG2 LYS A 43 1.113 8.945 -4.915 1.00 2.32 H new ATOM 0 HG3 LYS A 43 1.320 7.207 -4.814 1.00 2.32 H new ATOM 0 HD2 LYS A 43 0.268 7.874 -6.966 1.00 2.13 H new ATOM 0 HD3 LYS A 43 -0.782 6.826 -6.033 1.00 2.13 H new ATOM 0 HE2 LYS A 43 -1.973 8.928 -5.188 1.00 1.76 H new ATOM 0 HE3 LYS A 43 -1.024 9.850 -6.338 1.00 1.76 H new ATOM 0 HZ1 LYS A 43 -3.398 8.707 -6.858 1.00 1.96 H new ATOM 0 HZ2 LYS A 43 -2.260 9.153 -8.037 1.00 1.96 H new ATOM 0 HZ3 LYS A 43 -2.328 7.548 -7.487 1.00 1.96 H new ATOM 650 N ALA A 44 0.045 4.979 -2.135 1.00 0.42 N ATOM 651 CA ALA A 44 0.146 3.575 -2.491 1.00 0.43 C ATOM 652 C ALA A 44 -1.135 3.152 -3.184 1.00 0.48 C ATOM 653 O ALA A 44 -2.161 2.967 -2.527 1.00 0.75 O ATOM 654 CB ALA A 44 0.394 2.705 -1.264 1.00 0.53 C ATOM 0 H ALA A 44 -0.752 5.179 -1.530 1.00 0.42 H new ATOM 0 HA ALA A 44 0.995 3.442 -3.161 1.00 0.43 H new ATOM 0 HB1 ALA A 44 0.464 1.660 -1.567 1.00 0.53 H new ATOM 0 HB2 ALA A 44 1.326 3.008 -0.786 1.00 0.53 H new ATOM 0 HB3 ALA A 44 -0.430 2.824 -0.561 1.00 0.53 H new ATOM 660 N HIS A 45 -1.064 2.987 -4.504 1.00 0.44 N ATOM 661 CA HIS A 45 -2.088 2.398 -5.299 1.00 0.61 C ATOM 662 C HIS A 45 -1.906 0.905 -5.101 1.00 0.54 C ATOM 663 O HIS A 45 -0.910 0.351 -5.566 1.00 0.60 O ATOM 664 CB HIS A 45 -1.827 2.813 -6.746 1.00 0.93 C ATOM 665 CG HIS A 45 -3.025 2.572 -7.596 1.00 0.98 C ATOM 666 ND1 HIS A 45 -3.841 3.574 -8.046 1.00 2.00 N ATOM 667 CD2 HIS A 45 -3.717 1.394 -7.663 1.00 1.29 C ATOM 668 CE1 HIS A 45 -5.001 3.005 -8.387 1.00 3.02 C ATOM 669 NE2 HIS A 45 -4.978 1.676 -8.189 1.00 2.56 N ATOM 0 H HIS A 45 -0.253 3.278 -5.049 1.00 0.44 H new ATOM 0 HA HIS A 45 -3.103 2.698 -5.039 1.00 0.61 H new ATOM 0 HB2 HIS A 45 -1.558 3.869 -6.782 1.00 0.93 H new ATOM 0 HB3 HIS A 45 -0.979 2.254 -7.141 1.00 0.93 H new ATOM 0 HD1 HIS A 45 -3.608 4.565 -8.109 1.00 2.00 H new ATOM 0 HD2 HIS A 45 -3.353 0.422 -7.363 1.00 1.29 H new ATOM 0 HE1 HIS A 45 -5.852 3.546 -8.774 1.00 3.02 H new ATOM 677 N ILE A 46 -2.824 0.274 -4.377 1.00 0.55 N ATOM 678 CA ILE A 46 -2.757 -1.145 -4.085 1.00 0.48 C ATOM 679 C ILE A 46 -4.018 -1.774 -4.669 1.00 0.47 C ATOM 680 O ILE A 46 -5.125 -1.492 -4.214 1.00 0.62 O ATOM 681 CB ILE A 46 -2.563 -1.321 -2.569 1.00 0.60 C ATOM 682 CG1 ILE A 46 -1.093 -1.009 -2.231 1.00 0.85 C ATOM 683 CG2 ILE A 46 -2.889 -2.740 -2.095 1.00 0.75 C ATOM 684 CD1 ILE A 46 -0.887 -0.599 -0.772 1.00 1.07 C ATOM 0 H ILE A 46 -3.638 0.739 -3.976 1.00 0.55 H new ATOM 0 HA ILE A 46 -1.910 -1.658 -4.540 1.00 0.48 H new ATOM 0 HB ILE A 46 -3.248 -0.642 -2.061 1.00 0.60 H new ATOM 0 HG12 ILE A 46 -0.483 -1.887 -2.445 1.00 0.85 H new ATOM 0 HG13 ILE A 46 -0.739 -0.208 -2.881 1.00 0.85 H new ATOM 0 HG21 ILE A 46 -2.735 -2.808 -1.018 1.00 0.75 H new ATOM 0 HG22 ILE A 46 -3.928 -2.972 -2.328 1.00 0.75 H new ATOM 0 HG23 ILE A 46 -2.236 -3.451 -2.601 1.00 0.75 H new ATOM 0 HD11 ILE A 46 0.169 -0.393 -0.598 1.00 1.07 H new ATOM 0 HD12 ILE A 46 -1.472 0.296 -0.560 1.00 1.07 H new ATOM 0 HD13 ILE A 46 -1.211 -1.408 -0.117 1.00 1.07 H new ATOM 696 N LYS A 47 -3.842 -2.583 -5.717 1.00 0.60 N ATOM 697 CA LYS A 47 -4.905 -3.287 -6.401 1.00 0.70 C ATOM 698 C LYS A 47 -4.827 -4.729 -5.927 1.00 0.71 C ATOM 699 O LYS A 47 -3.860 -5.416 -6.246 1.00 0.87 O ATOM 700 CB LYS A 47 -4.687 -3.217 -7.916 1.00 0.89 C ATOM 701 CG LYS A 47 -4.443 -1.784 -8.420 1.00 0.89 C ATOM 702 CD LYS A 47 -4.529 -1.730 -9.956 1.00 1.05 C ATOM 703 CE LYS A 47 -5.942 -1.487 -10.514 1.00 1.80 C ATOM 704 NZ LYS A 47 -6.983 -2.266 -9.817 1.00 2.98 N ATOM 0 H LYS A 47 -2.922 -2.765 -6.118 1.00 0.60 H new ATOM 0 HA LYS A 47 -5.880 -2.850 -6.187 1.00 0.70 H new ATOM 0 HB2 LYS A 47 -3.835 -3.841 -8.185 1.00 0.89 H new ATOM 0 HB3 LYS A 47 -5.558 -3.632 -8.423 1.00 0.89 H new ATOM 0 HG2 LYS A 47 -5.180 -1.109 -7.985 1.00 0.89 H new ATOM 0 HG3 LYS A 47 -3.462 -1.439 -8.093 1.00 0.89 H new ATOM 0 HD2 LYS A 47 -3.871 -0.939 -10.315 1.00 1.05 H new ATOM 0 HD3 LYS A 47 -4.150 -2.669 -10.360 1.00 1.05 H new ATOM 0 HE2 LYS A 47 -6.179 -0.426 -10.437 1.00 1.80 H new ATOM 0 HE3 LYS A 47 -5.956 -1.741 -11.574 1.00 1.80 H new ATOM 0 HZ1 LYS A 47 -7.907 -2.085 -10.260 1.00 2.98 H new ATOM 0 HZ2 LYS A 47 -6.760 -3.280 -9.882 1.00 2.98 H new ATOM 0 HZ3 LYS A 47 -7.017 -1.983 -8.817 1.00 2.98 H new ATOM 718 N TYR A 48 -5.797 -5.167 -5.134 1.00 0.84 N ATOM 719 CA TYR A 48 -5.836 -6.455 -4.472 1.00 0.84 C ATOM 720 C TYR A 48 -7.234 -7.051 -4.574 1.00 0.77 C ATOM 721 O TYR A 48 -8.187 -6.319 -4.831 1.00 0.90 O ATOM 722 CB TYR A 48 -5.435 -6.263 -3.003 1.00 0.87 C ATOM 723 CG TYR A 48 -6.406 -5.461 -2.153 1.00 0.83 C ATOM 724 CD1 TYR A 48 -6.442 -4.060 -2.257 1.00 2.09 C ATOM 725 CD2 TYR A 48 -7.192 -6.098 -1.177 1.00 1.78 C ATOM 726 CE1 TYR A 48 -7.144 -3.294 -1.313 1.00 2.22 C ATOM 727 CE2 TYR A 48 -7.882 -5.334 -0.221 1.00 1.87 C ATOM 728 CZ TYR A 48 -7.840 -3.934 -0.275 1.00 1.27 C ATOM 729 OH TYR A 48 -8.462 -3.211 0.699 1.00 1.66 O ATOM 0 H TYR A 48 -6.619 -4.599 -4.928 1.00 0.84 H new ATOM 0 HA TYR A 48 -5.140 -7.144 -4.951 1.00 0.84 H new ATOM 0 HB2 TYR A 48 -5.310 -7.246 -2.549 1.00 0.87 H new ATOM 0 HB3 TYR A 48 -4.463 -5.771 -2.972 1.00 0.87 H new ATOM 0 HD1 TYR A 48 -5.926 -3.569 -3.069 1.00 2.09 H new ATOM 0 HD2 TYR A 48 -7.265 -7.175 -1.162 1.00 1.78 H new ATOM 0 HE1 TYR A 48 -7.149 -2.216 -1.385 1.00 2.22 H new ATOM 0 HE2 TYR A 48 -8.446 -5.826 0.557 1.00 1.87 H new ATOM 0 HH TYR A 48 -9.384 -3.526 0.802 1.00 1.66 H new ATOM 739 N ASP A 49 -7.352 -8.358 -4.337 1.00 0.70 N ATOM 740 CA ASP A 49 -8.642 -9.028 -4.218 1.00 0.78 C ATOM 741 C ASP A 49 -9.126 -8.826 -2.775 1.00 0.67 C ATOM 742 O ASP A 49 -8.482 -9.340 -1.858 1.00 0.64 O ATOM 743 CB ASP A 49 -8.516 -10.528 -4.544 1.00 1.02 C ATOM 744 CG ASP A 49 -8.200 -10.809 -6.009 1.00 1.85 C ATOM 745 OD1 ASP A 49 -9.163 -10.909 -6.806 1.00 3.24 O ATOM 746 OD2 ASP A 49 -6.996 -10.942 -6.309 1.00 2.37 O ATOM 0 H ASP A 49 -6.552 -8.981 -4.222 1.00 0.70 H new ATOM 0 HA ASP A 49 -9.356 -8.608 -4.927 1.00 0.78 H new ATOM 0 HB2 ASP A 49 -7.733 -10.962 -3.922 1.00 1.02 H new ATOM 0 HB3 ASP A 49 -9.447 -11.028 -4.279 1.00 1.02 H new ATOM 751 N PRO A 50 -10.209 -8.067 -2.527 1.00 0.98 N ATOM 752 CA PRO A 50 -10.603 -7.663 -1.185 1.00 1.27 C ATOM 753 C PRO A 50 -11.335 -8.799 -0.467 1.00 1.39 C ATOM 754 O PRO A 50 -12.532 -8.711 -0.200 1.00 1.58 O ATOM 755 CB PRO A 50 -11.468 -6.415 -1.391 1.00 1.70 C ATOM 756 CG PRO A 50 -12.161 -6.705 -2.720 1.00 1.73 C ATOM 757 CD PRO A 50 -11.084 -7.448 -3.510 1.00 1.30 C ATOM 0 HA PRO A 50 -9.754 -7.437 -0.540 1.00 1.27 H new ATOM 0 HB2 PRO A 50 -12.185 -6.281 -0.581 1.00 1.70 H new ATOM 0 HB3 PRO A 50 -10.866 -5.508 -1.437 1.00 1.70 H new ATOM 0 HG2 PRO A 50 -13.055 -7.313 -2.585 1.00 1.73 H new ATOM 0 HG3 PRO A 50 -12.471 -5.789 -3.223 1.00 1.73 H new ATOM 0 HD2 PRO A 50 -11.529 -8.200 -4.162 1.00 1.30 H new ATOM 0 HD3 PRO A 50 -10.527 -6.762 -4.148 1.00 1.30 H new ATOM 765 N GLU A 51 -10.597 -9.864 -0.151 1.00 1.57 N ATOM 766 CA GLU A 51 -11.096 -11.039 0.543 1.00 1.73 C ATOM 767 C GLU A 51 -10.052 -11.510 1.559 1.00 1.73 C ATOM 768 O GLU A 51 -10.045 -11.039 2.693 1.00 2.64 O ATOM 769 CB GLU A 51 -11.504 -12.121 -0.472 1.00 1.82 C ATOM 770 CG GLU A 51 -10.639 -12.147 -1.743 1.00 2.22 C ATOM 771 CD GLU A 51 -10.756 -13.494 -2.435 1.00 2.79 C ATOM 772 OE1 GLU A 51 -9.993 -14.391 -2.017 1.00 3.80 O ATOM 773 OE2 GLU A 51 -11.626 -13.613 -3.323 1.00 3.13 O ATOM 0 H GLU A 51 -9.605 -9.929 -0.381 1.00 1.57 H new ATOM 0 HA GLU A 51 -11.998 -10.799 1.105 1.00 1.73 H new ATOM 0 HB2 GLU A 51 -11.450 -13.096 0.011 1.00 1.82 H new ATOM 0 HB3 GLU A 51 -12.544 -11.963 -0.757 1.00 1.82 H new ATOM 0 HG2 GLU A 51 -10.954 -11.354 -2.421 1.00 2.22 H new ATOM 0 HG3 GLU A 51 -9.598 -11.952 -1.486 1.00 2.22 H new ATOM 780 N ILE A 52 -9.170 -12.436 1.169 1.00 1.14 N ATOM 781 CA ILE A 52 -8.169 -12.997 2.073 1.00 1.21 C ATOM 782 C ILE A 52 -7.213 -11.948 2.621 1.00 1.27 C ATOM 783 O ILE A 52 -6.696 -12.100 3.726 1.00 1.67 O ATOM 784 CB ILE A 52 -7.412 -14.165 1.418 1.00 1.28 C ATOM 785 CG1 ILE A 52 -6.578 -13.749 0.190 1.00 1.13 C ATOM 786 CG2 ILE A 52 -8.382 -15.299 1.067 1.00 1.99 C ATOM 787 CD1 ILE A 52 -5.097 -13.578 0.553 1.00 1.79 C ATOM 0 H ILE A 52 -9.132 -12.814 0.222 1.00 1.14 H new ATOM 0 HA ILE A 52 -8.714 -13.391 2.931 1.00 1.21 H new ATOM 0 HB ILE A 52 -6.693 -14.521 2.156 1.00 1.28 H new ATOM 0 HG12 ILE A 52 -6.678 -14.502 -0.592 1.00 1.13 H new ATOM 0 HG13 ILE A 52 -6.965 -12.814 -0.216 1.00 1.13 H new ATOM 0 HG21 ILE A 52 -7.832 -16.118 0.604 1.00 1.99 H new ATOM 0 HG22 ILE A 52 -8.869 -15.656 1.975 1.00 1.99 H new ATOM 0 HG23 ILE A 52 -9.136 -14.930 0.372 1.00 1.99 H new ATOM 0 HD11 ILE A 52 -4.536 -13.285 -0.335 1.00 1.79 H new ATOM 0 HD12 ILE A 52 -4.996 -12.807 1.317 1.00 1.79 H new ATOM 0 HD13 ILE A 52 -4.705 -14.521 0.935 1.00 1.79 H new ATOM 799 N ILE A 53 -6.964 -10.905 1.836 1.00 1.05 N ATOM 800 CA ILE A 53 -6.171 -9.760 2.228 1.00 1.08 C ATOM 801 C ILE A 53 -7.114 -8.556 2.224 1.00 1.00 C ATOM 802 O ILE A 53 -7.812 -8.323 1.238 1.00 1.13 O ATOM 803 CB ILE A 53 -4.955 -9.680 1.284 1.00 1.08 C ATOM 804 CG1 ILE A 53 -3.747 -8.982 1.906 1.00 1.45 C ATOM 805 CG2 ILE A 53 -5.259 -9.149 -0.120 1.00 1.00 C ATOM 806 CD1 ILE A 53 -3.974 -7.507 2.189 1.00 1.81 C ATOM 0 H ILE A 53 -7.322 -10.837 0.883 1.00 1.05 H new ATOM 0 HA ILE A 53 -5.746 -9.814 3.230 1.00 1.08 H new ATOM 0 HB ILE A 53 -4.682 -10.725 1.141 1.00 1.08 H new ATOM 0 HG12 ILE A 53 -3.487 -9.486 2.837 1.00 1.45 H new ATOM 0 HG13 ILE A 53 -2.893 -9.087 1.237 1.00 1.45 H new ATOM 0 HG21 ILE A 53 -4.342 -9.130 -0.708 1.00 1.00 H new ATOM 0 HG22 ILE A 53 -5.988 -9.799 -0.605 1.00 1.00 H new ATOM 0 HG23 ILE A 53 -5.664 -8.140 -0.047 1.00 1.00 H new ATOM 0 HD11 ILE A 53 -3.074 -7.078 2.630 1.00 1.81 H new ATOM 0 HD12 ILE A 53 -4.204 -6.989 1.258 1.00 1.81 H new ATOM 0 HD13 ILE A 53 -4.807 -7.394 2.883 1.00 1.81 H new ATOM 818 N GLY A 54 -7.192 -7.837 3.346 1.00 0.84 N ATOM 819 CA GLY A 54 -8.078 -6.705 3.544 1.00 0.77 C ATOM 820 C GLY A 54 -7.292 -5.402 3.709 1.00 0.64 C ATOM 821 O GLY A 54 -6.060 -5.391 3.690 1.00 0.67 O ATOM 0 H GLY A 54 -6.618 -8.040 4.164 1.00 0.84 H new ATOM 0 HA2 GLY A 54 -8.755 -6.618 2.694 1.00 0.77 H new ATOM 0 HA3 GLY A 54 -8.695 -6.874 4.427 1.00 0.77 H new ATOM 825 N PRO A 55 -7.997 -4.278 3.912 1.00 0.59 N ATOM 826 CA PRO A 55 -7.369 -3.001 4.202 1.00 0.53 C ATOM 827 C PRO A 55 -6.533 -3.094 5.480 1.00 0.52 C ATOM 828 O PRO A 55 -5.443 -2.535 5.554 1.00 0.50 O ATOM 829 CB PRO A 55 -8.517 -1.991 4.319 1.00 0.62 C ATOM 830 CG PRO A 55 -9.730 -2.849 4.677 1.00 0.72 C ATOM 831 CD PRO A 55 -9.447 -4.169 3.961 1.00 0.69 C ATOM 0 HA PRO A 55 -6.673 -2.692 3.422 1.00 0.53 H new ATOM 0 HB2 PRO A 55 -8.315 -1.245 5.087 1.00 0.62 H new ATOM 0 HB3 PRO A 55 -8.671 -1.452 3.384 1.00 0.62 H new ATOM 0 HG2 PRO A 55 -9.822 -2.987 5.754 1.00 0.72 H new ATOM 0 HG3 PRO A 55 -10.660 -2.396 4.333 1.00 0.72 H new ATOM 0 HD2 PRO A 55 -9.886 -5.010 4.498 1.00 0.69 H new ATOM 0 HD3 PRO A 55 -9.875 -4.172 2.959 1.00 0.69 H new ATOM 839 N ARG A 56 -7.043 -3.805 6.492 1.00 0.61 N ATOM 840 CA ARG A 56 -6.371 -3.943 7.773 1.00 0.63 C ATOM 841 C ARG A 56 -4.961 -4.516 7.613 1.00 0.60 C ATOM 842 O ARG A 56 -4.015 -3.968 8.174 1.00 0.58 O ATOM 843 CB ARG A 56 -7.229 -4.788 8.724 1.00 0.76 C ATOM 844 CG ARG A 56 -6.575 -4.861 10.110 1.00 2.29 C ATOM 845 CD ARG A 56 -7.534 -5.413 11.167 1.00 2.61 C ATOM 846 NE ARG A 56 -8.605 -4.447 11.461 1.00 3.21 N ATOM 847 CZ ARG A 56 -9.612 -4.653 12.324 1.00 4.16 C ATOM 848 NH1 ARG A 56 -9.707 -5.821 12.967 1.00 4.45 N ATOM 849 NH2 ARG A 56 -10.518 -3.691 12.537 1.00 5.41 N ATOM 0 H ARG A 56 -7.934 -4.298 6.438 1.00 0.61 H new ATOM 0 HA ARG A 56 -6.251 -2.952 8.210 1.00 0.63 H new ATOM 0 HB2 ARG A 56 -8.226 -4.355 8.807 1.00 0.76 H new ATOM 0 HB3 ARG A 56 -7.351 -5.792 8.319 1.00 0.76 H new ATOM 0 HG2 ARG A 56 -5.688 -5.493 10.060 1.00 2.29 H new ATOM 0 HG3 ARG A 56 -6.242 -3.867 10.407 1.00 2.29 H new ATOM 0 HD2 ARG A 56 -7.969 -6.349 10.816 1.00 2.61 H new ATOM 0 HD3 ARG A 56 -6.983 -5.640 12.080 1.00 2.61 H new ATOM 0 HE ARG A 56 -8.580 -3.553 10.971 1.00 3.21 H new ATOM 0 HH11 ARG A 56 -9.015 -6.552 12.801 1.00 4.45 H new ATOM 0 HH12 ARG A 56 -10.471 -5.981 13.624 1.00 4.45 H new ATOM 0 HH21 ARG A 56 -10.443 -2.802 12.043 1.00 5.41 H new ATOM 0 HH22 ARG A 56 -11.283 -3.847 13.193 1.00 5.41 H new ATOM 863 N ASP A 57 -4.810 -5.618 6.874 1.00 0.66 N ATOM 864 CA ASP A 57 -3.526 -6.293 6.742 1.00 0.69 C ATOM 865 C ASP A 57 -2.515 -5.341 6.106 1.00 0.63 C ATOM 866 O ASP A 57 -1.406 -5.171 6.615 1.00 0.64 O ATOM 867 CB ASP A 57 -3.662 -7.575 5.910 1.00 0.83 C ATOM 868 CG ASP A 57 -4.940 -8.343 6.200 1.00 1.27 C ATOM 869 OD1 ASP A 57 -5.998 -7.828 5.765 1.00 2.26 O ATOM 870 OD2 ASP A 57 -4.843 -9.399 6.856 1.00 2.07 O ATOM 0 H ASP A 57 -5.569 -6.061 6.357 1.00 0.66 H new ATOM 0 HA ASP A 57 -3.174 -6.580 7.733 1.00 0.69 H new ATOM 0 HB2 ASP A 57 -3.632 -7.318 4.851 1.00 0.83 H new ATOM 0 HB3 ASP A 57 -2.806 -8.220 6.106 1.00 0.83 H new ATOM 875 N ILE A 58 -2.921 -4.699 5.002 1.00 0.59 N ATOM 876 CA ILE A 58 -2.126 -3.662 4.354 1.00 0.55 C ATOM 877 C ILE A 58 -1.716 -2.633 5.400 1.00 0.50 C ATOM 878 O ILE A 58 -0.531 -2.347 5.562 1.00 0.51 O ATOM 879 CB ILE A 58 -2.914 -2.966 3.228 1.00 0.56 C ATOM 880 CG1 ILE A 58 -3.276 -3.939 2.097 1.00 0.53 C ATOM 881 CG2 ILE A 58 -2.113 -1.775 2.676 1.00 0.63 C ATOM 882 CD1 ILE A 58 -4.351 -3.341 1.187 1.00 1.46 C ATOM 0 H ILE A 58 -3.810 -4.888 4.538 1.00 0.59 H new ATOM 0 HA ILE A 58 -1.247 -4.127 3.908 1.00 0.55 H new ATOM 0 HB ILE A 58 -3.848 -2.601 3.656 1.00 0.56 H new ATOM 0 HG12 ILE A 58 -2.386 -4.171 1.512 1.00 0.53 H new ATOM 0 HG13 ILE A 58 -3.633 -4.878 2.520 1.00 0.53 H new ATOM 0 HG21 ILE A 58 -2.681 -1.292 1.881 1.00 0.63 H new ATOM 0 HG22 ILE A 58 -1.928 -1.059 3.477 1.00 0.63 H new ATOM 0 HG23 ILE A 58 -1.162 -2.129 2.279 1.00 0.63 H new ATOM 0 HD11 ILE A 58 -4.591 -4.049 0.393 1.00 1.46 H new ATOM 0 HD12 ILE A 58 -5.248 -3.133 1.771 1.00 1.46 H new ATOM 0 HD13 ILE A 58 -3.981 -2.415 0.747 1.00 1.46 H new ATOM 894 N ILE A 59 -2.699 -2.058 6.093 1.00 0.47 N ATOM 895 CA ILE A 59 -2.457 -0.988 7.042 1.00 0.45 C ATOM 896 C ILE A 59 -1.412 -1.427 8.071 1.00 0.47 C ATOM 897 O ILE A 59 -0.388 -0.766 8.223 1.00 0.49 O ATOM 898 CB ILE A 59 -3.788 -0.507 7.650 1.00 0.45 C ATOM 899 CG1 ILE A 59 -4.511 0.400 6.639 1.00 0.48 C ATOM 900 CG2 ILE A 59 -3.610 0.211 8.998 1.00 0.46 C ATOM 901 CD1 ILE A 59 -6.009 0.485 6.935 1.00 0.49 C ATOM 0 H ILE A 59 -3.680 -2.325 6.008 1.00 0.47 H new ATOM 0 HA ILE A 59 -2.032 -0.119 6.539 1.00 0.45 H new ATOM 0 HB ILE A 59 -4.393 -1.390 7.858 1.00 0.45 H new ATOM 0 HG12 ILE A 59 -4.076 1.399 6.668 1.00 0.48 H new ATOM 0 HG13 ILE A 59 -4.359 0.016 5.630 1.00 0.48 H new ATOM 0 HG21 ILE A 59 -4.584 0.525 9.374 1.00 0.46 H new ATOM 0 HG22 ILE A 59 -3.147 -0.468 9.714 1.00 0.46 H new ATOM 0 HG23 ILE A 59 -2.974 1.086 8.863 1.00 0.46 H new ATOM 0 HD11 ILE A 59 -6.489 1.134 6.202 1.00 0.49 H new ATOM 0 HD12 ILE A 59 -6.448 -0.511 6.880 1.00 0.49 H new ATOM 0 HD13 ILE A 59 -6.160 0.893 7.934 1.00 0.49 H new ATOM 913 N HIS A 60 -1.631 -2.578 8.710 1.00 0.48 N ATOM 914 CA HIS A 60 -0.734 -3.111 9.727 1.00 0.49 C ATOM 915 C HIS A 60 0.667 -3.253 9.137 1.00 0.58 C ATOM 916 O HIS A 60 1.669 -2.931 9.774 1.00 0.65 O ATOM 917 CB HIS A 60 -1.232 -4.479 10.214 1.00 0.61 C ATOM 918 CG HIS A 60 -2.416 -4.463 11.152 1.00 0.99 C ATOM 919 ND1 HIS A 60 -2.696 -5.444 12.078 1.00 2.65 N ATOM 920 CD2 HIS A 60 -3.401 -3.515 11.250 1.00 1.41 C ATOM 921 CE1 HIS A 60 -3.824 -5.093 12.716 1.00 2.79 C ATOM 922 NE2 HIS A 60 -4.299 -3.932 12.242 1.00 1.79 N ATOM 0 H HIS A 60 -2.444 -3.168 8.532 1.00 0.48 H new ATOM 0 HA HIS A 60 -0.709 -2.427 10.575 1.00 0.49 H new ATOM 0 HB2 HIS A 60 -1.494 -5.078 9.342 1.00 0.61 H new ATOM 0 HB3 HIS A 60 -0.406 -4.986 10.713 1.00 0.61 H new ATOM 0 HD2 HIS A 60 -3.472 -2.609 10.667 1.00 1.41 H new ATOM 0 HE1 HIS A 60 -4.286 -5.668 13.505 1.00 2.79 H new ATOM 0 HE2 HIS A 60 -5.145 -3.449 12.543 1.00 1.79 H new ATOM 930 N THR A 61 0.735 -3.750 7.905 1.00 0.63 N ATOM 931 CA THR A 61 1.994 -3.965 7.218 1.00 0.72 C ATOM 932 C THR A 61 2.725 -2.633 6.990 1.00 0.71 C ATOM 933 O THR A 61 3.900 -2.507 7.331 1.00 0.81 O ATOM 934 CB THR A 61 1.714 -4.761 5.939 1.00 0.75 C ATOM 935 OG1 THR A 61 1.195 -6.018 6.320 1.00 0.86 O ATOM 936 CG2 THR A 61 2.968 -4.990 5.092 1.00 0.86 C ATOM 0 H THR A 61 -0.085 -4.014 7.359 1.00 0.63 H new ATOM 0 HA THR A 61 2.680 -4.556 7.825 1.00 0.72 H new ATOM 0 HB THR A 61 1.014 -4.187 5.331 1.00 0.75 H new ATOM 0 HG1 THR A 61 0.235 -5.935 6.499 1.00 0.86 H new ATOM 0 HG21 THR A 61 2.706 -5.559 4.200 1.00 0.86 H new ATOM 0 HG22 THR A 61 3.389 -4.029 4.798 1.00 0.86 H new ATOM 0 HG23 THR A 61 3.703 -5.546 5.674 1.00 0.86 H new ATOM 944 N ILE A 62 2.049 -1.625 6.438 1.00 0.62 N ATOM 945 CA ILE A 62 2.655 -0.318 6.203 1.00 0.64 C ATOM 946 C ILE A 62 3.087 0.320 7.534 1.00 0.61 C ATOM 947 O ILE A 62 4.184 0.873 7.634 1.00 0.67 O ATOM 948 CB ILE A 62 1.689 0.583 5.415 1.00 0.66 C ATOM 949 CG1 ILE A 62 1.289 0.034 4.030 1.00 0.81 C ATOM 950 CG2 ILE A 62 2.296 1.979 5.263 1.00 0.71 C ATOM 951 CD1 ILE A 62 2.395 0.078 2.970 1.00 1.55 C ATOM 0 H ILE A 62 1.075 -1.692 6.144 1.00 0.62 H new ATOM 0 HA ILE A 62 3.553 -0.442 5.597 1.00 0.64 H new ATOM 0 HB ILE A 62 0.769 0.618 5.998 1.00 0.66 H new ATOM 0 HG12 ILE A 62 0.960 -0.998 4.147 1.00 0.81 H new ATOM 0 HG13 ILE A 62 0.434 0.602 3.664 1.00 0.81 H new ATOM 0 HG21 ILE A 62 1.610 2.615 4.704 1.00 0.71 H new ATOM 0 HG22 ILE A 62 2.469 2.410 6.249 1.00 0.71 H new ATOM 0 HG23 ILE A 62 3.242 1.908 4.727 1.00 0.71 H new ATOM 0 HD11 ILE A 62 2.017 -0.329 2.032 1.00 1.55 H new ATOM 0 HD12 ILE A 62 2.711 1.110 2.816 1.00 1.55 H new ATOM 0 HD13 ILE A 62 3.245 -0.515 3.306 1.00 1.55 H new ATOM 963 N GLU A 63 2.244 0.226 8.565 1.00 0.53 N ATOM 964 CA GLU A 63 2.594 0.663 9.910 1.00 0.52 C ATOM 965 C GLU A 63 3.865 -0.050 10.381 1.00 0.53 C ATOM 966 O GLU A 63 4.773 0.590 10.903 1.00 0.58 O ATOM 967 CB GLU A 63 1.411 0.422 10.855 1.00 0.55 C ATOM 968 CG GLU A 63 0.248 1.376 10.533 1.00 1.33 C ATOM 969 CD GLU A 63 -1.037 1.027 11.277 1.00 1.95 C ATOM 970 OE1 GLU A 63 -1.147 -0.127 11.745 1.00 2.40 O ATOM 971 OE2 GLU A 63 -1.901 1.927 11.348 1.00 3.23 O ATOM 0 H GLU A 63 1.301 -0.156 8.487 1.00 0.53 H new ATOM 0 HA GLU A 63 2.805 1.732 9.909 1.00 0.52 H new ATOM 0 HB2 GLU A 63 1.074 -0.611 10.767 1.00 0.55 H new ATOM 0 HB3 GLU A 63 1.730 0.566 11.887 1.00 0.55 H new ATOM 0 HG2 GLU A 63 0.541 2.395 10.786 1.00 1.33 H new ATOM 0 HG3 GLU A 63 0.056 1.356 9.460 1.00 1.33 H new ATOM 978 N SER A 64 3.960 -1.365 10.158 1.00 0.55 N ATOM 979 CA SER A 64 5.158 -2.130 10.488 1.00 0.60 C ATOM 980 C SER A 64 6.384 -1.633 9.712 1.00 0.65 C ATOM 981 O SER A 64 7.473 -1.570 10.279 1.00 0.81 O ATOM 982 CB SER A 64 4.934 -3.629 10.264 1.00 0.64 C ATOM 983 OG SER A 64 3.833 -4.088 11.024 1.00 1.60 O ATOM 0 H SER A 64 3.212 -1.922 9.746 1.00 0.55 H new ATOM 0 HA SER A 64 5.360 -1.973 11.547 1.00 0.60 H new ATOM 0 HB2 SER A 64 4.758 -3.821 9.206 1.00 0.64 H new ATOM 0 HB3 SER A 64 5.831 -4.182 10.543 1.00 0.64 H new ATOM 0 HG SER A 64 2.999 -3.802 10.597 1.00 1.60 H new ATOM 989 N LEU A 65 6.236 -1.290 8.426 1.00 0.61 N ATOM 990 CA LEU A 65 7.327 -0.660 7.680 1.00 0.69 C ATOM 991 C LEU A 65 7.717 0.675 8.321 1.00 0.69 C ATOM 992 O LEU A 65 8.903 0.983 8.418 1.00 0.93 O ATOM 993 CB LEU A 65 6.970 -0.439 6.203 1.00 0.78 C ATOM 994 CG LEU A 65 6.711 -1.722 5.400 1.00 0.86 C ATOM 995 CD1 LEU A 65 6.346 -1.320 3.968 1.00 1.14 C ATOM 996 CD2 LEU A 65 7.929 -2.653 5.371 1.00 1.06 C ATOM 0 H LEU A 65 5.382 -1.437 7.888 1.00 0.61 H new ATOM 0 HA LEU A 65 8.174 -1.345 7.720 1.00 0.69 H new ATOM 0 HB2 LEU A 65 6.082 0.191 6.150 1.00 0.78 H new ATOM 0 HB3 LEU A 65 7.781 0.112 5.727 1.00 0.78 H new ATOM 0 HG LEU A 65 5.901 -2.270 5.882 1.00 0.86 H new ATOM 0 HD11 LEU A 65 6.157 -2.215 3.376 1.00 1.14 H new ATOM 0 HD12 LEU A 65 5.451 -0.698 3.982 1.00 1.14 H new ATOM 0 HD13 LEU A 65 7.170 -0.760 3.526 1.00 1.14 H new ATOM 0 HD21 LEU A 65 7.692 -3.545 4.790 1.00 1.06 H new ATOM 0 HD22 LEU A 65 8.772 -2.135 4.913 1.00 1.06 H new ATOM 0 HD23 LEU A 65 8.190 -2.942 6.389 1.00 1.06 H new ATOM 1008 N GLY A 66 6.719 1.452 8.748 1.00 0.66 N ATOM 1009 CA GLY A 66 6.902 2.692 9.489 1.00 0.67 C ATOM 1010 C GLY A 66 6.442 3.902 8.681 1.00 0.65 C ATOM 1011 O GLY A 66 7.124 4.925 8.665 1.00 0.75 O ATOM 0 H GLY A 66 5.738 1.226 8.581 1.00 0.66 H new ATOM 0 HA2 GLY A 66 6.343 2.644 10.424 1.00 0.67 H new ATOM 0 HA3 GLY A 66 7.953 2.808 9.752 1.00 0.67 H new ATOM 1015 N PHE A 67 5.272 3.800 8.044 1.00 0.57 N ATOM 1016 CA PHE A 67 4.614 4.913 7.370 1.00 0.54 C ATOM 1017 C PHE A 67 3.152 4.927 7.822 1.00 0.55 C ATOM 1018 O PHE A 67 2.680 3.919 8.339 1.00 0.63 O ATOM 1019 CB PHE A 67 4.729 4.742 5.847 1.00 0.52 C ATOM 1020 CG PHE A 67 6.117 4.400 5.333 1.00 0.50 C ATOM 1021 CD1 PHE A 67 7.182 5.292 5.549 1.00 2.00 C ATOM 1022 CD2 PHE A 67 6.360 3.172 4.685 1.00 1.74 C ATOM 1023 CE1 PHE A 67 8.473 4.977 5.097 1.00 2.03 C ATOM 1024 CE2 PHE A 67 7.652 2.857 4.229 1.00 1.72 C ATOM 1025 CZ PHE A 67 8.711 3.756 4.445 1.00 0.54 C ATOM 0 H PHE A 67 4.750 2.926 7.984 1.00 0.57 H new ATOM 0 HA PHE A 67 5.085 5.862 7.626 1.00 0.54 H new ATOM 0 HB2 PHE A 67 4.040 3.957 5.533 1.00 0.52 H new ATOM 0 HB3 PHE A 67 4.400 5.665 5.369 1.00 0.52 H new ATOM 0 HD1 PHE A 67 7.006 6.224 6.065 1.00 2.00 H new ATOM 0 HD2 PHE A 67 5.551 2.471 4.538 1.00 1.74 H new ATOM 0 HE1 PHE A 67 9.284 5.674 5.251 1.00 2.03 H new ATOM 0 HE2 PHE A 67 7.831 1.925 3.713 1.00 1.72 H new ATOM 0 HZ PHE A 67 9.707 3.508 4.110 1.00 0.54 H new ATOM 1035 N GLU A 68 2.433 6.036 7.627 1.00 0.57 N ATOM 1036 CA GLU A 68 1.026 6.165 7.976 1.00 0.61 C ATOM 1037 C GLU A 68 0.155 5.862 6.750 1.00 0.47 C ATOM 1038 O GLU A 68 0.015 6.757 5.913 1.00 0.53 O ATOM 1039 CB GLU A 68 0.747 7.618 8.369 1.00 0.85 C ATOM 1040 CG GLU A 68 1.568 8.199 9.524 1.00 1.34 C ATOM 1041 CD GLU A 68 1.219 9.669 9.745 1.00 1.99 C ATOM 1042 OE1 GLU A 68 0.357 10.175 8.985 1.00 2.65 O ATOM 1043 OE2 GLU A 68 1.806 10.267 10.667 1.00 2.66 O ATOM 0 H GLU A 68 2.825 6.882 7.214 1.00 0.57 H new ATOM 0 HA GLU A 68 0.801 5.475 8.790 1.00 0.61 H new ATOM 0 HB2 GLU A 68 0.909 8.243 7.491 1.00 0.85 H new ATOM 0 HB3 GLU A 68 -0.308 7.701 8.629 1.00 0.85 H new ATOM 0 HG2 GLU A 68 1.375 7.633 10.435 1.00 1.34 H new ATOM 0 HG3 GLU A 68 2.632 8.101 9.307 1.00 1.34 H new ATOM 1050 N PRO A 69 -0.455 4.674 6.611 1.00 0.42 N ATOM 1051 CA PRO A 69 -1.402 4.413 5.541 1.00 0.43 C ATOM 1052 C PRO A 69 -2.742 5.057 5.900 1.00 0.53 C ATOM 1053 O PRO A 69 -3.173 5.008 7.050 1.00 1.33 O ATOM 1054 CB PRO A 69 -1.524 2.894 5.475 1.00 0.46 C ATOM 1055 CG PRO A 69 -1.368 2.503 6.941 1.00 0.51 C ATOM 1056 CD PRO A 69 -0.397 3.536 7.513 1.00 0.50 C ATOM 0 HA PRO A 69 -1.087 4.822 4.581 1.00 0.43 H new ATOM 0 HB2 PRO A 69 -2.485 2.579 5.068 1.00 0.46 H new ATOM 0 HB3 PRO A 69 -0.751 2.449 4.849 1.00 0.46 H new ATOM 0 HG2 PRO A 69 -2.325 2.527 7.462 1.00 0.51 H new ATOM 0 HG3 PRO A 69 -0.976 1.491 7.042 1.00 0.51 H new ATOM 0 HD2 PRO A 69 -0.683 3.824 8.525 1.00 0.50 H new ATOM 0 HD3 PRO A 69 0.614 3.133 7.570 1.00 0.50 H new ATOM 1064 N SER A 70 -3.401 5.696 4.935 1.00 0.86 N ATOM 1065 CA SER A 70 -4.582 6.491 5.213 1.00 0.80 C ATOM 1066 C SER A 70 -5.436 6.557 3.950 1.00 0.72 C ATOM 1067 O SER A 70 -5.062 7.197 2.970 1.00 0.64 O ATOM 1068 CB SER A 70 -4.089 7.864 5.664 1.00 0.82 C ATOM 1069 OG SER A 70 -5.088 8.700 6.225 1.00 2.05 O ATOM 0 H SER A 70 -3.131 5.674 3.952 1.00 0.86 H new ATOM 0 HA SER A 70 -5.207 6.064 5.997 1.00 0.80 H new ATOM 0 HB2 SER A 70 -3.296 7.726 6.399 1.00 0.82 H new ATOM 0 HB3 SER A 70 -3.646 8.374 4.809 1.00 0.82 H new ATOM 0 HG SER A 70 -4.931 8.797 7.187 1.00 2.05 H new ATOM 1075 N LEU A 71 -6.581 5.880 3.964 1.00 0.88 N ATOM 1076 CA LEU A 71 -7.507 5.829 2.838 1.00 1.00 C ATOM 1077 C LEU A 71 -8.282 7.145 2.725 1.00 0.99 C ATOM 1078 O LEU A 71 -9.494 7.189 2.914 1.00 1.39 O ATOM 1079 CB LEU A 71 -8.410 4.585 2.914 1.00 1.30 C ATOM 1080 CG LEU A 71 -9.151 4.402 4.253 1.00 1.50 C ATOM 1081 CD1 LEU A 71 -10.592 3.948 3.990 1.00 2.09 C ATOM 1082 CD2 LEU A 71 -8.460 3.349 5.132 1.00 2.11 C ATOM 0 H LEU A 71 -6.896 5.343 4.772 1.00 0.88 H new ATOM 0 HA LEU A 71 -6.940 5.723 1.913 1.00 1.00 H new ATOM 0 HB2 LEU A 71 -9.146 4.639 2.112 1.00 1.30 H new ATOM 0 HB3 LEU A 71 -7.801 3.700 2.728 1.00 1.30 H new ATOM 0 HG LEU A 71 -9.141 5.360 4.773 1.00 1.50 H new ATOM 0 HD11 LEU A 71 -11.112 3.820 4.939 1.00 2.09 H new ATOM 0 HD12 LEU A 71 -11.107 4.700 3.393 1.00 2.09 H new ATOM 0 HD13 LEU A 71 -10.582 3.001 3.451 1.00 2.09 H new ATOM 0 HD21 LEU A 71 -9.006 3.243 6.069 1.00 2.11 H new ATOM 0 HD22 LEU A 71 -8.445 2.392 4.610 1.00 2.11 H new ATOM 0 HD23 LEU A 71 -7.438 3.664 5.341 1.00 2.11 H new ATOM 1094 N VAL A 72 -7.564 8.229 2.411 1.00 1.18 N ATOM 1095 CA VAL A 72 -8.138 9.554 2.211 1.00 1.45 C ATOM 1096 C VAL A 72 -9.198 9.498 1.107 1.00 1.61 C ATOM 1097 O VAL A 72 -10.242 10.135 1.225 1.00 2.38 O ATOM 1098 CB VAL A 72 -7.027 10.576 1.901 1.00 1.79 C ATOM 1099 CG1 VAL A 72 -7.607 11.973 1.641 1.00 2.67 C ATOM 1100 CG2 VAL A 72 -6.037 10.680 3.071 1.00 2.41 C ATOM 0 H VAL A 72 -6.552 8.204 2.288 1.00 1.18 H new ATOM 0 HA VAL A 72 -8.631 9.883 3.126 1.00 1.45 H new ATOM 0 HB VAL A 72 -6.515 10.221 1.007 1.00 1.79 H new ATOM 0 HG11 VAL A 72 -6.796 12.669 1.426 1.00 2.67 H new ATOM 0 HG12 VAL A 72 -8.286 11.932 0.789 1.00 2.67 H new ATOM 0 HG13 VAL A 72 -8.151 12.311 2.523 1.00 2.67 H new ATOM 0 HG21 VAL A 72 -5.262 11.407 2.828 1.00 2.41 H new ATOM 0 HG22 VAL A 72 -6.567 11.000 3.968 1.00 2.41 H new ATOM 0 HG23 VAL A 72 -5.579 9.707 3.247 1.00 2.41 H new ATOM 1110 N LYS A 73 -8.935 8.718 0.053 1.00 1.44 N ATOM 1111 CA LYS A 73 -9.954 8.288 -0.888 1.00 1.69 C ATOM 1112 C LYS A 73 -10.189 6.794 -0.645 1.00 2.57 C ATOM 1113 O LYS A 73 -9.230 6.054 -0.426 1.00 3.53 O ATOM 1114 CB LYS A 73 -9.556 8.645 -2.331 1.00 2.54 C ATOM 1115 CG LYS A 73 -8.189 8.100 -2.791 1.00 3.61 C ATOM 1116 CD LYS A 73 -7.794 8.605 -4.195 1.00 5.01 C ATOM 1117 CE LYS A 73 -8.214 7.664 -5.339 1.00 5.51 C ATOM 1118 NZ LYS A 73 -9.672 7.477 -5.398 1.00 5.27 N ATOM 0 H LYS A 73 -8.001 8.370 -0.165 1.00 1.44 H new ATOM 0 HA LYS A 73 -10.898 8.811 -0.735 1.00 1.69 H new ATOM 0 HB2 LYS A 73 -10.325 8.269 -3.006 1.00 2.54 H new ATOM 0 HB3 LYS A 73 -9.548 9.730 -2.430 1.00 2.54 H new ATOM 0 HG2 LYS A 73 -7.424 8.395 -2.073 1.00 3.61 H new ATOM 0 HG3 LYS A 73 -8.219 7.010 -2.795 1.00 3.61 H new ATOM 0 HD2 LYS A 73 -8.246 9.583 -4.359 1.00 5.01 H new ATOM 0 HD3 LYS A 73 -6.713 8.743 -4.230 1.00 5.01 H new ATOM 0 HE2 LYS A 73 -7.863 8.069 -6.288 1.00 5.51 H new ATOM 0 HE3 LYS A 73 -7.730 6.696 -5.207 1.00 5.51 H new ATOM 0 HZ1 LYS A 73 -9.899 6.735 -6.091 1.00 5.27 H new ATOM 0 HZ2 LYS A 73 -10.024 7.195 -4.461 1.00 5.27 H new ATOM 0 HZ3 LYS A 73 -10.125 8.368 -5.684 1.00 5.27 H new ATOM 1132 N ILE A 74 -11.462 6.388 -0.617 1.00 3.84 N ATOM 1133 CA ILE A 74 -11.886 4.998 -0.563 1.00 5.82 C ATOM 1134 C ILE A 74 -12.271 4.643 -1.998 1.00 6.08 C ATOM 1135 O ILE A 74 -13.122 5.320 -2.575 1.00 5.84 O ATOM 1136 CB ILE A 74 -13.002 4.828 0.492 1.00 7.43 C ATOM 1137 CG1 ILE A 74 -13.318 3.357 0.825 1.00 9.16 C ATOM 1138 CG2 ILE A 74 -14.278 5.638 0.216 1.00 7.89 C ATOM 1139 CD1 ILE A 74 -14.145 2.596 -0.220 1.00 9.80 C ATOM 0 H ILE A 74 -12.244 7.042 -0.632 1.00 3.84 H new ATOM 0 HA ILE A 74 -11.114 4.304 -0.231 1.00 5.82 H new ATOM 0 HB ILE A 74 -12.567 5.269 1.389 1.00 7.43 H new ATOM 0 HG12 ILE A 74 -12.377 2.827 0.971 1.00 9.16 H new ATOM 0 HG13 ILE A 74 -13.852 3.326 1.775 1.00 9.16 H new ATOM 0 HG21 ILE A 74 -15.004 5.455 1.009 1.00 7.89 H new ATOM 0 HG22 ILE A 74 -14.035 6.700 0.184 1.00 7.89 H new ATOM 0 HG23 ILE A 74 -14.702 5.334 -0.741 1.00 7.89 H new ATOM 0 HD11 ILE A 74 -14.306 1.573 0.119 1.00 9.80 H new ATOM 0 HD12 ILE A 74 -15.107 3.090 -0.353 1.00 9.80 H new ATOM 0 HD13 ILE A 74 -13.609 2.584 -1.169 1.00 9.80 H new ATOM 1151 N GLU A 75 -11.573 3.664 -2.587 1.00 7.26 N ATOM 1152 CA GLU A 75 -11.365 3.603 -4.028 1.00 8.06 C ATOM 1153 C GLU A 75 -10.822 4.956 -4.506 1.00 7.79 C ATOM 1154 O GLU A 75 -10.989 5.321 -5.693 1.00 8.22 O ATOM 1155 CB GLU A 75 -12.638 3.139 -4.756 1.00 8.85 C ATOM 1156 CG GLU A 75 -13.001 1.688 -4.401 1.00 10.11 C ATOM 1157 CD GLU A 75 -12.072 0.698 -5.089 1.00 11.35 C ATOM 1158 OE1 GLU A 75 -10.994 0.408 -4.524 1.00 11.84 O ATOM 1159 OE2 GLU A 75 -12.420 0.267 -6.206 1.00 12.14 O ATOM 1160 OXT GLU A 75 -10.206 5.667 -3.675 1.00 7.55 O ATOM 0 H GLU A 75 -11.140 2.896 -2.074 1.00 7.26 H new ATOM 0 HA GLU A 75 -10.618 2.849 -4.275 1.00 8.06 H new ATOM 0 HB2 GLU A 75 -13.467 3.796 -4.493 1.00 8.85 H new ATOM 0 HB3 GLU A 75 -12.493 3.224 -5.833 1.00 8.85 H new ATOM 0 HG2 GLU A 75 -12.945 1.551 -3.321 1.00 10.11 H new ATOM 0 HG3 GLU A 75 -14.031 1.487 -4.695 1.00 10.11 H new TER 1167 GLU A 75 HETATM 1168 CU CU1 A 76 13.319 6.288 2.123 1.00 0.76 CU