USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 356 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 3 MET CE :methyl -175:sc= 0 (180deg=-0.0229) USER MOD Set 1.2: A 19 LYS NZ :NH3+ 165:sc= 0.0888 (180deg=-0.097) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 GLN : amide:sc= -2.01! C(o=-2!,f=-7.1!) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.0468 USER MOD Single : A 8 SER OG : rot -41:sc= 0.315 USER MOD Single : A 9 GLN : amide:sc= 1.59 K(o=1.6,f=0) USER MOD Single : A 10 LYS NZ :NH3+ -148:sc= 2.38 (180deg=1.88) USER MOD Single : A 11 SER OG : rot -49:sc= 0.23 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0.093) USER MOD Single : A 26 ASN : amide:sc= -3.15! C(o=-3.2!,f=-6.6!) USER MOD Single : A 30 HIS : no HD1:sc= -0.924 X(o=-0.92,f=-1.1) USER MOD Single : A 33 SER OG : rot 42:sc= 1.12 USER MOD Single : A 37 GLN : amide:sc= -2.91 X(o=-2.9,f=-3.1!) USER MOD Single : A 38 LYS NZ :NH3+ -120:sc= 0.267 (180deg=-0.119) USER MOD Single : A 40 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 41 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0798) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -2.855 -9.813 10.810 1.00 16.57 N ATOM 2 CA GLY A 1 -3.761 -8.810 10.203 1.00 16.05 C ATOM 3 C GLY A 1 -4.974 -8.549 11.065 1.00 15.39 C ATOM 4 O GLY A 1 -5.578 -9.482 11.594 1.00 15.39 O ATOM 0 H1 GLY A 1 -2.036 -9.963 10.187 1.00 16.57 H new ATOM 0 H2 GLY A 1 -2.528 -9.470 11.736 1.00 16.57 H new ATOM 0 H3 GLY A 1 -3.365 -10.711 10.934 1.00 16.57 H new ATOM 0 HA2 GLY A 1 -3.218 -7.877 10.049 1.00 16.05 H new ATOM 0 HA3 GLY A 1 -4.082 -9.158 9.221 1.00 16.05 H new ATOM 10 N ALA A 2 -5.330 -7.284 11.217 1.00 15.00 N ATOM 11 CA ALA A 2 -6.479 -6.911 12.026 1.00 14.51 C ATOM 12 C ALA A 2 -7.313 -5.853 11.320 1.00 13.72 C ATOM 13 O ALA A 2 -8.005 -5.058 11.956 1.00 13.57 O ATOM 14 CB ALA A 2 -6.024 -6.415 13.388 1.00 14.90 C ATOM 0 H ALA A 2 -4.840 -6.498 10.791 1.00 15.00 H new ATOM 0 HA ALA A 2 -7.103 -7.793 12.169 1.00 14.51 H new ATOM 0 HB1 ALA A 2 -6.894 -6.139 13.984 1.00 14.90 H new ATOM 0 HB2 ALA A 2 -5.471 -7.205 13.897 1.00 14.90 H new ATOM 0 HB3 ALA A 2 -5.380 -5.545 13.262 1.00 14.90 H new ATOM 20 N MET A 3 -7.242 -5.850 10.000 1.00 13.39 N ATOM 21 CA MET A 3 -8.007 -4.911 9.192 1.00 12.79 C ATOM 22 C MET A 3 -9.332 -5.538 8.791 1.00 11.93 C ATOM 23 O MET A 3 -9.603 -5.757 7.610 1.00 11.75 O ATOM 24 CB MET A 3 -7.213 -4.501 7.949 1.00 13.21 C ATOM 25 CG MET A 3 -6.030 -3.596 8.251 1.00 13.71 C ATOM 26 SD MET A 3 -5.136 -3.107 6.765 1.00 14.16 S ATOM 27 CE MET A 3 -3.908 -2.008 7.462 1.00 14.85 C ATOM 0 H MET A 3 -6.659 -6.491 9.461 1.00 13.39 H new ATOM 0 HA MET A 3 -8.202 -4.016 9.782 1.00 12.79 H new ATOM 0 HB2 MET A 3 -6.853 -5.399 7.446 1.00 13.21 H new ATOM 0 HB3 MET A 3 -7.881 -3.992 7.254 1.00 13.21 H new ATOM 0 HG2 MET A 3 -6.382 -2.704 8.769 1.00 13.71 H new ATOM 0 HG3 MET A 3 -5.348 -4.109 8.929 1.00 13.71 H new ATOM 0 HE1 MET A 3 -3.330 -1.552 6.658 1.00 14.85 H new ATOM 0 HE2 MET A 3 -4.404 -1.228 8.040 1.00 14.85 H new ATOM 0 HE3 MET A 3 -3.241 -2.574 8.112 1.00 14.85 H new ATOM 37 N GLU A 4 -10.163 -5.816 9.786 1.00 11.61 N ATOM 38 CA GLU A 4 -11.405 -6.542 9.570 1.00 10.99 C ATOM 39 C GLU A 4 -12.567 -5.588 9.317 1.00 10.29 C ATOM 40 O GLU A 4 -13.732 -5.950 9.486 1.00 10.23 O ATOM 41 CB GLU A 4 -11.703 -7.433 10.775 1.00 11.36 C ATOM 42 CG GLU A 4 -10.582 -8.409 11.097 1.00 11.71 C ATOM 43 CD GLU A 4 -10.241 -9.308 9.927 1.00 12.04 C ATOM 44 OE1 GLU A 4 -9.234 -9.044 9.235 1.00 12.13 O ATOM 45 OE2 GLU A 4 -10.983 -10.283 9.684 1.00 12.38 O ATOM 0 H GLU A 4 -9.997 -5.547 10.756 1.00 11.61 H new ATOM 0 HA GLU A 4 -11.286 -7.165 8.683 1.00 10.99 H new ATOM 0 HB2 GLU A 4 -11.888 -6.804 11.646 1.00 11.36 H new ATOM 0 HB3 GLU A 4 -12.619 -7.993 10.586 1.00 11.36 H new ATOM 0 HG2 GLU A 4 -9.694 -7.852 11.394 1.00 11.71 H new ATOM 0 HG3 GLU A 4 -10.873 -9.023 11.950 1.00 11.71 H new ATOM 52 N VAL A 5 -12.242 -4.368 8.918 1.00 10.00 N ATOM 53 CA VAL A 5 -13.254 -3.382 8.571 1.00 9.55 C ATOM 54 C VAL A 5 -13.880 -3.740 7.231 1.00 8.56 C ATOM 55 O VAL A 5 -13.167 -3.988 6.257 1.00 8.34 O ATOM 56 CB VAL A 5 -12.657 -1.962 8.496 1.00 10.05 C ATOM 57 CG1 VAL A 5 -13.736 -0.931 8.201 1.00 10.49 C ATOM 58 CG2 VAL A 5 -11.923 -1.621 9.784 1.00 10.72 C ATOM 0 H VAL A 5 -11.282 -4.036 8.826 1.00 10.00 H new ATOM 0 HA VAL A 5 -14.014 -3.391 9.353 1.00 9.55 H new ATOM 0 HB VAL A 5 -11.939 -1.940 7.676 1.00 10.05 H new ATOM 0 HG11 VAL A 5 -13.288 0.061 8.154 1.00 10.49 H new ATOM 0 HG12 VAL A 5 -14.208 -1.162 7.246 1.00 10.49 H new ATOM 0 HG13 VAL A 5 -14.486 -0.953 8.992 1.00 10.49 H new ATOM 0 HG21 VAL A 5 -11.509 -0.615 9.711 1.00 10.72 H new ATOM 0 HG22 VAL A 5 -12.618 -1.668 10.622 1.00 10.72 H new ATOM 0 HG23 VAL A 5 -11.115 -2.335 9.942 1.00 10.72 H new ATOM 68 N GLN A 6 -15.204 -3.785 7.186 1.00 8.21 N ATOM 69 CA GLN A 6 -15.910 -4.152 5.969 1.00 7.51 C ATOM 70 C GLN A 6 -15.824 -3.030 4.939 1.00 6.86 C ATOM 71 O GLN A 6 -16.527 -2.022 5.036 1.00 6.99 O ATOM 72 CB GLN A 6 -17.373 -4.482 6.274 1.00 8.02 C ATOM 73 CG GLN A 6 -18.142 -5.019 5.074 1.00 8.25 C ATOM 74 CD GLN A 6 -17.612 -6.354 4.576 1.00 8.71 C ATOM 75 OE1 GLN A 6 -16.429 -6.665 4.708 1.00 8.94 O ATOM 76 NE2 GLN A 6 -18.484 -7.149 3.986 1.00 9.12 N ATOM 0 H GLN A 6 -15.810 -3.572 7.978 1.00 8.21 H new ATOM 0 HA GLN A 6 -15.434 -5.040 5.554 1.00 7.51 H new ATOM 0 HB2 GLN A 6 -17.411 -5.218 7.077 1.00 8.02 H new ATOM 0 HB3 GLN A 6 -17.870 -3.584 6.641 1.00 8.02 H new ATOM 0 HG2 GLN A 6 -19.193 -5.129 5.343 1.00 8.25 H new ATOM 0 HG3 GLN A 6 -18.095 -4.291 4.264 1.00 8.25 H new ATOM 0 HE21 GLN A 6 -19.458 -6.859 3.894 1.00 9.12 H new ATOM 0 HE22 GLN A 6 -18.185 -8.054 3.622 1.00 9.12 H new ATOM 85 N THR A 7 -14.946 -3.207 3.964 1.00 6.49 N ATOM 86 CA THR A 7 -14.751 -2.222 2.918 1.00 6.18 C ATOM 87 C THR A 7 -13.961 -2.834 1.763 1.00 5.42 C ATOM 88 O THR A 7 -13.102 -3.694 1.970 1.00 5.59 O ATOM 89 CB THR A 7 -14.024 -0.963 3.455 1.00 6.94 C ATOM 90 OG1 THR A 7 -13.869 0.011 2.413 1.00 7.11 O ATOM 91 CG2 THR A 7 -12.660 -1.314 4.034 1.00 7.53 C ATOM 0 H THR A 7 -14.353 -4.033 3.878 1.00 6.49 H new ATOM 0 HA THR A 7 -15.733 -1.913 2.559 1.00 6.18 H new ATOM 0 HB THR A 7 -14.639 -0.544 4.252 1.00 6.94 H new ATOM 0 HG1 THR A 7 -13.410 0.800 2.769 1.00 7.11 H new ATOM 0 HG21 THR A 7 -12.177 -0.409 4.402 1.00 7.53 H new ATOM 0 HG22 THR A 7 -12.784 -2.019 4.856 1.00 7.53 H new ATOM 0 HG23 THR A 7 -12.041 -1.766 3.259 1.00 7.53 H new ATOM 99 N SER A 8 -14.265 -2.401 0.551 1.00 4.98 N ATOM 100 CA SER A 8 -13.610 -2.923 -0.635 1.00 4.63 C ATOM 101 C SER A 8 -12.530 -1.954 -1.110 1.00 3.83 C ATOM 102 O SER A 8 -11.933 -2.140 -2.169 1.00 4.10 O ATOM 103 CB SER A 8 -14.647 -3.164 -1.738 1.00 5.29 C ATOM 104 OG SER A 8 -14.100 -3.906 -2.817 1.00 5.79 O ATOM 0 H SER A 8 -14.966 -1.684 0.363 1.00 4.98 H new ATOM 0 HA SER A 8 -13.133 -3.873 -0.392 1.00 4.63 H new ATOM 0 HB2 SER A 8 -15.502 -3.699 -1.324 1.00 5.29 H new ATOM 0 HB3 SER A 8 -15.018 -2.207 -2.105 1.00 5.29 H new ATOM 0 HG SER A 8 -13.194 -3.585 -3.009 1.00 5.79 H new ATOM 110 N GLN A 9 -12.284 -0.919 -0.315 1.00 3.35 N ATOM 111 CA GLN A 9 -11.267 0.071 -0.646 1.00 3.09 C ATOM 112 C GLN A 9 -9.881 -0.448 -0.282 1.00 2.31 C ATOM 113 O GLN A 9 -8.889 -0.089 -0.906 1.00 2.73 O ATOM 114 CB GLN A 9 -11.539 1.383 0.092 1.00 3.84 C ATOM 115 CG GLN A 9 -10.655 2.535 -0.361 1.00 4.69 C ATOM 116 CD GLN A 9 -10.839 3.779 0.483 1.00 5.61 C ATOM 117 OE1 GLN A 9 -11.691 4.620 0.200 1.00 6.18 O ATOM 118 NE2 GLN A 9 -10.029 3.914 1.520 1.00 6.12 N ATOM 0 H GLN A 9 -12.774 -0.744 0.562 1.00 3.35 H new ATOM 0 HA GLN A 9 -11.305 0.255 -1.720 1.00 3.09 H new ATOM 0 HB2 GLN A 9 -12.583 1.660 -0.051 1.00 3.84 H new ATOM 0 HB3 GLN A 9 -11.395 1.225 1.161 1.00 3.84 H new ATOM 0 HG2 GLN A 9 -9.611 2.224 -0.320 1.00 4.69 H new ATOM 0 HG3 GLN A 9 -10.877 2.771 -1.402 1.00 4.69 H new ATOM 0 HE21 GLN A 9 -9.335 3.194 1.722 1.00 6.12 H new ATOM 0 HE22 GLN A 9 -10.098 4.738 2.118 1.00 6.12 H new ATOM 127 N LYS A 10 -9.830 -1.315 0.722 1.00 1.81 N ATOM 128 CA LYS A 10 -8.569 -1.858 1.220 1.00 1.63 C ATOM 129 C LYS A 10 -8.018 -2.929 0.273 1.00 1.14 C ATOM 130 O LYS A 10 -7.843 -4.093 0.639 1.00 1.76 O ATOM 131 CB LYS A 10 -8.774 -2.435 2.620 1.00 2.46 C ATOM 132 CG LYS A 10 -9.828 -3.535 2.677 1.00 3.20 C ATOM 133 CD LYS A 10 -10.013 -4.089 4.077 1.00 4.16 C ATOM 134 CE LYS A 10 -10.966 -5.272 4.064 1.00 4.95 C ATOM 135 NZ LYS A 10 -11.269 -5.771 5.430 1.00 5.78 N ATOM 0 H LYS A 10 -10.655 -1.661 1.212 1.00 1.81 H new ATOM 0 HA LYS A 10 -7.838 -1.051 1.269 1.00 1.63 H new ATOM 0 HB2 LYS A 10 -7.826 -2.832 2.983 1.00 2.46 H new ATOM 0 HB3 LYS A 10 -9.063 -1.631 3.297 1.00 2.46 H new ATOM 0 HG2 LYS A 10 -10.779 -3.142 2.316 1.00 3.20 H new ATOM 0 HG3 LYS A 10 -9.542 -4.344 2.004 1.00 3.20 H new ATOM 0 HD2 LYS A 10 -9.049 -4.397 4.482 1.00 4.16 H new ATOM 0 HD3 LYS A 10 -10.401 -3.310 4.734 1.00 4.16 H new ATOM 0 HE2 LYS A 10 -11.894 -4.982 3.572 1.00 4.95 H new ATOM 0 HE3 LYS A 10 -10.531 -6.079 3.474 1.00 4.95 H new ATOM 0 HZ1 LYS A 10 -11.430 -6.798 5.397 1.00 5.78 H new ATOM 0 HZ2 LYS A 10 -10.467 -5.566 6.060 1.00 5.78 H new ATOM 0 HZ3 LYS A 10 -12.122 -5.298 5.791 1.00 5.78 H new ATOM 149 N SER A 11 -7.734 -2.521 -0.944 1.00 0.75 N ATOM 150 CA SER A 11 -7.303 -3.447 -1.969 1.00 0.74 C ATOM 151 C SER A 11 -5.899 -3.106 -2.451 1.00 0.56 C ATOM 152 O SER A 11 -5.526 -3.402 -3.587 1.00 0.73 O ATOM 153 CB SER A 11 -8.295 -3.417 -3.131 1.00 1.28 C ATOM 154 OG SER A 11 -8.117 -4.523 -4.000 1.00 1.89 O ATOM 0 H SER A 11 -7.794 -1.550 -1.249 1.00 0.75 H new ATOM 0 HA SER A 11 -7.274 -4.453 -1.550 1.00 0.74 H new ATOM 0 HB2 SER A 11 -9.313 -3.421 -2.741 1.00 1.28 H new ATOM 0 HB3 SER A 11 -8.172 -2.490 -3.691 1.00 1.28 H new ATOM 0 HG SER A 11 -7.168 -4.610 -4.228 1.00 1.89 H new ATOM 160 N TYR A 12 -5.113 -2.489 -1.586 1.00 0.36 N ATOM 161 CA TYR A 12 -3.760 -2.112 -1.959 1.00 0.21 C ATOM 162 C TYR A 12 -2.752 -2.989 -1.228 1.00 0.17 C ATOM 163 O TYR A 12 -2.561 -2.855 -0.018 1.00 0.22 O ATOM 164 CB TYR A 12 -3.513 -0.641 -1.616 1.00 0.26 C ATOM 165 CG TYR A 12 -4.717 0.244 -1.840 1.00 0.28 C ATOM 166 CD1 TYR A 12 -5.340 0.872 -0.771 1.00 0.63 C ATOM 167 CD2 TYR A 12 -5.244 0.434 -3.110 1.00 0.74 C ATOM 168 CE1 TYR A 12 -6.450 1.666 -0.959 1.00 0.67 C ATOM 169 CE2 TYR A 12 -6.354 1.229 -3.309 1.00 0.78 C ATOM 170 CZ TYR A 12 -6.953 1.843 -2.229 1.00 0.43 C ATOM 171 OH TYR A 12 -8.064 2.634 -2.422 1.00 0.52 O ATOM 0 H TYR A 12 -5.382 -2.241 -0.634 1.00 0.36 H new ATOM 0 HA TYR A 12 -3.639 -2.253 -3.033 1.00 0.21 H new ATOM 0 HB2 TYR A 12 -3.207 -0.567 -0.572 1.00 0.26 H new ATOM 0 HB3 TYR A 12 -2.683 -0.271 -2.218 1.00 0.26 H new ATOM 0 HD1 TYR A 12 -4.948 0.736 0.226 1.00 0.63 H new ATOM 0 HD2 TYR A 12 -4.778 -0.048 -3.956 1.00 0.74 H new ATOM 0 HE1 TYR A 12 -6.923 2.147 -0.116 1.00 0.67 H new ATOM 0 HE2 TYR A 12 -6.751 1.369 -4.304 1.00 0.78 H new ATOM 0 HH TYR A 12 -8.289 2.655 -3.376 1.00 0.52 H new ATOM 181 N VAL A 13 -2.126 -3.893 -1.965 1.00 0.18 N ATOM 182 CA VAL A 13 -1.103 -4.765 -1.408 1.00 0.20 C ATOM 183 C VAL A 13 0.268 -4.451 -2.002 1.00 0.19 C ATOM 184 O VAL A 13 0.424 -4.427 -3.223 1.00 0.29 O ATOM 185 CB VAL A 13 -1.433 -6.254 -1.655 1.00 0.32 C ATOM 186 CG1 VAL A 13 -0.400 -7.158 -0.993 1.00 0.36 C ATOM 187 CG2 VAL A 13 -2.832 -6.586 -1.157 1.00 0.43 C ATOM 0 H VAL A 13 -2.310 -4.043 -2.957 1.00 0.18 H new ATOM 0 HA VAL A 13 -1.081 -4.582 -0.334 1.00 0.20 H new ATOM 0 HB VAL A 13 -1.400 -6.432 -2.730 1.00 0.32 H new ATOM 0 HG11 VAL A 13 -0.655 -8.201 -1.182 1.00 0.36 H new ATOM 0 HG12 VAL A 13 0.587 -6.945 -1.405 1.00 0.36 H new ATOM 0 HG13 VAL A 13 -0.392 -6.975 0.082 1.00 0.36 H new ATOM 0 HG21 VAL A 13 -3.043 -7.639 -1.341 1.00 0.43 H new ATOM 0 HG22 VAL A 13 -2.895 -6.385 -0.088 1.00 0.43 H new ATOM 0 HG23 VAL A 13 -3.561 -5.972 -1.685 1.00 0.43 H new ATOM 197 N CYS A 14 1.255 -4.212 -1.151 1.00 0.16 N ATOM 198 CA CYS A 14 2.630 -4.095 -1.612 1.00 0.22 C ATOM 199 C CYS A 14 3.176 -5.492 -1.882 1.00 0.23 C ATOM 200 O CYS A 14 3.261 -6.313 -0.969 1.00 0.21 O ATOM 201 CB CYS A 14 3.495 -3.377 -0.572 1.00 0.26 C ATOM 202 SG CYS A 14 5.266 -3.345 -0.958 1.00 0.59 S ATOM 0 H CYS A 14 1.131 -4.096 -0.145 1.00 0.16 H new ATOM 0 HA CYS A 14 2.655 -3.504 -2.528 1.00 0.22 H new ATOM 0 HB2 CYS A 14 3.140 -2.352 -0.469 1.00 0.26 H new ATOM 0 HB3 CYS A 14 3.356 -3.861 0.394 1.00 0.26 H new ATOM 207 N PRO A 15 3.562 -5.777 -3.134 1.00 0.33 N ATOM 208 CA PRO A 15 3.989 -7.120 -3.544 1.00 0.42 C ATOM 209 C PRO A 15 5.303 -7.538 -2.898 1.00 0.45 C ATOM 210 O PRO A 15 5.630 -8.724 -2.831 1.00 0.57 O ATOM 211 CB PRO A 15 4.153 -6.997 -5.061 1.00 0.53 C ATOM 212 CG PRO A 15 4.400 -5.547 -5.304 1.00 0.61 C ATOM 213 CD PRO A 15 3.621 -4.813 -4.251 1.00 0.41 C ATOM 0 HA PRO A 15 3.271 -7.882 -3.240 1.00 0.42 H new ATOM 0 HB2 PRO A 15 4.984 -7.605 -5.419 1.00 0.53 H new ATOM 0 HB3 PRO A 15 3.260 -7.339 -5.584 1.00 0.53 H new ATOM 0 HG2 PRO A 15 5.463 -5.315 -5.236 1.00 0.61 H new ATOM 0 HG3 PRO A 15 4.074 -5.258 -6.303 1.00 0.61 H new ATOM 0 HD2 PRO A 15 4.116 -3.887 -3.957 1.00 0.41 H new ATOM 0 HD3 PRO A 15 2.625 -4.544 -4.603 1.00 0.41 H new ATOM 221 N ASN A 16 6.046 -6.560 -2.414 1.00 0.42 N ATOM 222 CA ASN A 16 7.357 -6.811 -1.841 1.00 0.51 C ATOM 223 C ASN A 16 7.276 -7.086 -0.342 1.00 0.41 C ATOM 224 O ASN A 16 7.982 -7.953 0.171 1.00 0.56 O ATOM 225 CB ASN A 16 8.271 -5.618 -2.111 1.00 0.66 C ATOM 226 CG ASN A 16 9.628 -5.744 -1.444 1.00 0.85 C ATOM 227 OD1 ASN A 16 9.825 -5.287 -0.318 1.00 1.24 O ATOM 228 ND2 ASN A 16 10.573 -6.354 -2.139 1.00 1.05 N ATOM 0 H ASN A 16 5.763 -5.580 -2.406 1.00 0.42 H new ATOM 0 HA ASN A 16 7.768 -7.703 -2.314 1.00 0.51 H new ATOM 0 HB2 ASN A 16 8.410 -5.511 -3.187 1.00 0.66 H new ATOM 0 HB3 ASN A 16 7.784 -4.708 -1.761 1.00 0.66 H new ATOM 0 HD21 ASN A 16 11.508 -6.460 -1.745 1.00 1.05 H new ATOM 0 HD22 ASN A 16 10.367 -6.718 -3.069 1.00 1.05 H new ATOM 235 N CYS A 17 6.414 -6.362 0.359 1.00 0.26 N ATOM 236 CA CYS A 17 6.329 -6.502 1.810 1.00 0.29 C ATOM 237 C CYS A 17 5.159 -7.388 2.228 1.00 0.24 C ATOM 238 O CYS A 17 5.135 -7.912 3.344 1.00 0.36 O ATOM 239 CB CYS A 17 6.175 -5.135 2.474 1.00 0.45 C ATOM 240 SG CYS A 17 7.426 -3.927 1.996 1.00 0.78 S ATOM 0 H CYS A 17 5.771 -5.680 -0.044 1.00 0.26 H new ATOM 0 HA CYS A 17 7.257 -6.972 2.137 1.00 0.29 H new ATOM 0 HB2 CYS A 17 5.190 -4.736 2.230 1.00 0.45 H new ATOM 0 HB3 CYS A 17 6.208 -5.265 3.556 1.00 0.45 H new ATOM 245 N GLY A 18 4.194 -7.551 1.330 1.00 0.18 N ATOM 246 CA GLY A 18 2.977 -8.261 1.671 1.00 0.22 C ATOM 247 C GLY A 18 2.063 -7.408 2.523 1.00 0.20 C ATOM 248 O GLY A 18 1.129 -7.906 3.147 1.00 0.30 O ATOM 0 H GLY A 18 4.233 -7.204 0.372 1.00 0.18 H new ATOM 0 HA2 GLY A 18 2.458 -8.555 0.759 1.00 0.22 H new ATOM 0 HA3 GLY A 18 3.226 -9.177 2.206 1.00 0.22 H new ATOM 252 N LYS A 19 2.338 -6.111 2.535 1.00 0.14 N ATOM 253 CA LYS A 19 1.611 -5.175 3.374 1.00 0.16 C ATOM 254 C LYS A 19 0.353 -4.686 2.666 1.00 0.16 C ATOM 255 O LYS A 19 0.413 -4.262 1.511 1.00 0.21 O ATOM 256 CB LYS A 19 2.499 -3.976 3.723 1.00 0.22 C ATOM 257 CG LYS A 19 1.908 -3.071 4.791 1.00 0.31 C ATOM 258 CD LYS A 19 2.021 -3.683 6.175 1.00 0.47 C ATOM 259 CE LYS A 19 1.168 -2.935 7.189 1.00 0.68 C ATOM 260 NZ LYS A 19 -0.288 -3.059 6.898 1.00 1.61 N ATOM 0 H LYS A 19 3.068 -5.682 1.966 1.00 0.14 H new ATOM 0 HA LYS A 19 1.324 -5.691 4.290 1.00 0.16 H new ATOM 0 HB2 LYS A 19 3.469 -4.340 4.063 1.00 0.22 H new ATOM 0 HB3 LYS A 19 2.676 -3.391 2.821 1.00 0.22 H new ATOM 0 HG2 LYS A 19 2.420 -2.109 4.776 1.00 0.31 H new ATOM 0 HG3 LYS A 19 0.860 -2.877 4.564 1.00 0.31 H new ATOM 0 HD2 LYS A 19 1.711 -4.727 6.138 1.00 0.47 H new ATOM 0 HD3 LYS A 19 3.063 -3.670 6.495 1.00 0.47 H new ATOM 0 HE2 LYS A 19 1.372 -3.321 8.188 1.00 0.68 H new ATOM 0 HE3 LYS A 19 1.448 -1.882 7.191 1.00 0.68 H new ATOM 0 HZ1 LYS A 19 -0.835 -2.762 7.731 1.00 1.61 H new ATOM 0 HZ2 LYS A 19 -0.533 -2.454 6.089 1.00 1.61 H new ATOM 0 HZ3 LYS A 19 -0.514 -4.049 6.671 1.00 1.61 H new ATOM 274 N ILE A 20 -0.774 -4.751 3.357 1.00 0.16 N ATOM 275 CA ILE A 20 -2.025 -4.243 2.821 1.00 0.19 C ATOM 276 C ILE A 20 -2.350 -2.893 3.469 1.00 0.15 C ATOM 277 O ILE A 20 -2.173 -2.713 4.678 1.00 0.17 O ATOM 278 CB ILE A 20 -3.179 -5.269 3.019 1.00 0.29 C ATOM 279 CG1 ILE A 20 -4.423 -4.894 2.192 1.00 1.32 C ATOM 280 CG2 ILE A 20 -3.539 -5.415 4.492 1.00 1.42 C ATOM 281 CD1 ILE A 20 -5.336 -3.874 2.841 1.00 1.77 C ATOM 0 H ILE A 20 -0.847 -5.152 4.292 1.00 0.16 H new ATOM 0 HA ILE A 20 -1.917 -4.094 1.747 1.00 0.19 H new ATOM 0 HB ILE A 20 -2.818 -6.232 2.658 1.00 0.29 H new ATOM 0 HG12 ILE A 20 -4.097 -4.506 1.227 1.00 1.32 H new ATOM 0 HG13 ILE A 20 -4.996 -5.800 1.994 1.00 1.32 H new ATOM 0 HG21 ILE A 20 -4.348 -6.138 4.599 1.00 1.42 H new ATOM 0 HG22 ILE A 20 -2.667 -5.761 5.047 1.00 1.42 H new ATOM 0 HG23 ILE A 20 -3.860 -4.451 4.885 1.00 1.42 H new ATOM 0 HD11 ILE A 20 -6.183 -3.674 2.185 1.00 1.77 H new ATOM 0 HD12 ILE A 20 -5.698 -4.263 3.792 1.00 1.77 H new ATOM 0 HD13 ILE A 20 -4.785 -2.950 3.014 1.00 1.77 H new ATOM 293 N PHE A 21 -2.738 -1.930 2.645 1.00 0.15 N ATOM 294 CA PHE A 21 -3.076 -0.600 3.109 1.00 0.12 C ATOM 295 C PHE A 21 -4.522 -0.284 2.790 1.00 0.13 C ATOM 296 O PHE A 21 -5.078 -0.780 1.809 1.00 0.19 O ATOM 297 CB PHE A 21 -2.152 0.444 2.486 1.00 0.18 C ATOM 298 CG PHE A 21 -0.789 0.485 3.116 1.00 0.22 C ATOM 299 CD1 PHE A 21 0.237 -0.315 2.644 1.00 0.43 C ATOM 300 CD2 PHE A 21 -0.535 1.332 4.182 1.00 0.44 C ATOM 301 CE1 PHE A 21 1.487 -0.269 3.225 1.00 0.46 C ATOM 302 CE2 PHE A 21 0.713 1.381 4.766 1.00 0.50 C ATOM 303 CZ PHE A 21 1.727 0.579 4.288 1.00 0.37 C ATOM 0 H PHE A 21 -2.826 -2.053 1.636 1.00 0.15 H new ATOM 0 HA PHE A 21 -2.942 -0.570 4.190 1.00 0.12 H new ATOM 0 HB2 PHE A 21 -2.046 0.236 1.421 1.00 0.18 H new ATOM 0 HB3 PHE A 21 -2.615 1.427 2.574 1.00 0.18 H new ATOM 0 HD1 PHE A 21 0.057 -0.981 1.813 1.00 0.43 H new ATOM 0 HD2 PHE A 21 -1.325 1.963 4.561 1.00 0.44 H new ATOM 0 HE1 PHE A 21 2.280 -0.898 2.848 1.00 0.46 H new ATOM 0 HE2 PHE A 21 0.896 2.047 5.597 1.00 0.50 H new ATOM 0 HZ PHE A 21 2.706 0.614 4.743 1.00 0.37 H new ATOM 313 N ARG A 22 -5.127 0.535 3.624 1.00 0.13 N ATOM 314 CA ARG A 22 -6.516 0.900 3.453 1.00 0.17 C ATOM 315 C ARG A 22 -6.646 2.229 2.711 1.00 0.14 C ATOM 316 O ARG A 22 -7.660 2.494 2.065 1.00 0.24 O ATOM 317 CB ARG A 22 -7.189 0.994 4.816 1.00 0.27 C ATOM 318 CG ARG A 22 -8.687 1.146 4.730 1.00 0.39 C ATOM 319 CD ARG A 22 -9.294 1.430 6.095 1.00 0.57 C ATOM 320 NE ARG A 22 -10.717 1.749 6.009 1.00 1.38 N ATOM 321 CZ ARG A 22 -11.466 2.112 7.051 1.00 1.88 C ATOM 322 NH1 ARG A 22 -10.932 2.195 8.265 1.00 1.79 N ATOM 323 NH2 ARG A 22 -12.751 2.398 6.876 1.00 2.85 N ATOM 0 H ARG A 22 -4.675 0.963 4.432 1.00 0.13 H new ATOM 0 HA ARG A 22 -7.007 0.131 2.856 1.00 0.17 H new ATOM 0 HB2 ARG A 22 -6.954 0.099 5.393 1.00 0.27 H new ATOM 0 HB3 ARG A 22 -6.775 1.842 5.361 1.00 0.27 H new ATOM 0 HG2 ARG A 22 -8.933 1.957 4.044 1.00 0.39 H new ATOM 0 HG3 ARG A 22 -9.124 0.236 4.318 1.00 0.39 H new ATOM 0 HD2 ARG A 22 -9.156 0.562 6.740 1.00 0.57 H new ATOM 0 HD3 ARG A 22 -8.764 2.261 6.561 1.00 0.57 H new ATOM 0 HE ARG A 22 -11.166 1.690 5.095 1.00 1.38 H new ATOM 0 HH11 ARG A 22 -9.944 1.981 8.404 1.00 1.79 H new ATOM 0 HH12 ARG A 22 -11.510 2.473 9.058 1.00 1.79 H new ATOM 0 HH21 ARG A 22 -13.164 2.340 5.945 1.00 2.85 H new ATOM 0 HH22 ARG A 22 -13.325 2.676 7.672 1.00 2.85 H new ATOM 337 N TRP A 23 -5.617 3.060 2.811 1.00 0.13 N ATOM 338 CA TRP A 23 -5.622 4.369 2.161 1.00 0.14 C ATOM 339 C TRP A 23 -4.523 4.438 1.109 1.00 0.12 C ATOM 340 O TRP A 23 -3.461 3.840 1.268 1.00 0.15 O ATOM 341 CB TRP A 23 -5.410 5.483 3.189 1.00 0.20 C ATOM 342 CG TRP A 23 -6.253 5.340 4.418 1.00 0.26 C ATOM 343 CD1 TRP A 23 -5.830 4.947 5.653 1.00 0.31 C ATOM 344 CD2 TRP A 23 -7.661 5.581 4.532 1.00 0.35 C ATOM 345 NE1 TRP A 23 -6.887 4.928 6.530 1.00 0.38 N ATOM 346 CE2 TRP A 23 -8.023 5.314 5.864 1.00 0.41 C ATOM 347 CE3 TRP A 23 -8.649 5.999 3.638 1.00 0.44 C ATOM 348 CZ2 TRP A 23 -9.331 5.448 6.322 1.00 0.52 C ATOM 349 CZ3 TRP A 23 -9.947 6.130 4.096 1.00 0.57 C ATOM 350 CH2 TRP A 23 -10.276 5.856 5.426 1.00 0.59 C ATOM 0 H TRP A 23 -4.767 2.853 3.335 1.00 0.13 H new ATOM 0 HA TRP A 23 -6.592 4.507 1.683 1.00 0.14 H new ATOM 0 HB2 TRP A 23 -4.360 5.501 3.480 1.00 0.20 H new ATOM 0 HB3 TRP A 23 -5.627 6.443 2.721 1.00 0.20 H new ATOM 0 HD1 TRP A 23 -4.812 4.688 5.905 1.00 0.31 H new ATOM 0 HE1 TRP A 23 -6.836 4.669 7.515 1.00 0.38 H new ATOM 0 HE3 TRP A 23 -8.404 6.216 2.609 1.00 0.44 H new ATOM 0 HZ2 TRP A 23 -9.588 5.237 7.349 1.00 0.52 H new ATOM 0 HZ3 TRP A 23 -10.720 6.450 3.413 1.00 0.57 H new ATOM 0 HH2 TRP A 23 -11.299 5.969 5.752 1.00 0.59 H new ATOM 361 N ARG A 24 -4.791 5.171 0.036 1.00 0.16 N ATOM 362 CA ARG A 24 -3.846 5.301 -1.069 1.00 0.20 C ATOM 363 C ARG A 24 -2.648 6.172 -0.701 1.00 0.16 C ATOM 364 O ARG A 24 -1.531 5.891 -1.123 1.00 0.18 O ATOM 365 CB ARG A 24 -4.532 5.887 -2.303 1.00 0.33 C ATOM 366 CG ARG A 24 -5.643 5.020 -2.861 1.00 0.99 C ATOM 367 CD ARG A 24 -6.237 5.627 -4.120 1.00 1.17 C ATOM 368 NE ARG A 24 -6.797 6.960 -3.880 1.00 1.84 N ATOM 369 CZ ARG A 24 -7.527 7.631 -4.769 1.00 2.36 C ATOM 370 NH1 ARG A 24 -7.794 7.098 -5.953 1.00 2.35 N ATOM 371 NH2 ARG A 24 -7.990 8.838 -4.471 1.00 3.34 N ATOM 0 H ARG A 24 -5.660 5.688 -0.094 1.00 0.16 H new ATOM 0 HA ARG A 24 -3.485 4.297 -1.291 1.00 0.20 H new ATOM 0 HB2 ARG A 24 -4.941 6.865 -2.049 1.00 0.33 H new ATOM 0 HB3 ARG A 24 -3.785 6.047 -3.080 1.00 0.33 H new ATOM 0 HG2 ARG A 24 -5.255 4.026 -3.082 1.00 0.99 H new ATOM 0 HG3 ARG A 24 -6.424 4.898 -2.110 1.00 0.99 H new ATOM 0 HD2 ARG A 24 -5.467 5.691 -4.889 1.00 1.17 H new ATOM 0 HD3 ARG A 24 -7.018 4.971 -4.505 1.00 1.17 H new ATOM 0 HE ARG A 24 -6.617 7.400 -2.978 1.00 1.84 H new ATOM 0 HH11 ARG A 24 -7.440 6.170 -6.186 1.00 2.35 H new ATOM 0 HH12 ARG A 24 -8.354 7.616 -6.631 1.00 2.35 H new ATOM 0 HH21 ARG A 24 -7.787 9.252 -3.561 1.00 3.34 H new ATOM 0 HH22 ARG A 24 -8.549 9.352 -5.152 1.00 3.34 H new ATOM 385 N VAL A 25 -2.879 7.222 0.083 1.00 0.17 N ATOM 386 CA VAL A 25 -1.825 8.195 0.381 1.00 0.20 C ATOM 387 C VAL A 25 -0.641 7.549 1.098 1.00 0.17 C ATOM 388 O VAL A 25 0.510 7.723 0.692 1.00 0.20 O ATOM 389 CB VAL A 25 -2.350 9.392 1.210 1.00 0.29 C ATOM 390 CG1 VAL A 25 -3.263 10.262 0.364 1.00 0.58 C ATOM 391 CG2 VAL A 25 -3.079 8.924 2.462 1.00 0.47 C ATOM 0 H VAL A 25 -3.778 7.422 0.521 1.00 0.17 H new ATOM 0 HA VAL A 25 -1.484 8.572 -0.583 1.00 0.20 H new ATOM 0 HB VAL A 25 -1.489 9.982 1.524 1.00 0.29 H new ATOM 0 HG11 VAL A 25 -3.624 11.099 0.961 1.00 0.58 H new ATOM 0 HG12 VAL A 25 -2.710 10.641 -0.496 1.00 0.58 H new ATOM 0 HG13 VAL A 25 -4.111 9.671 0.018 1.00 0.58 H new ATOM 0 HG21 VAL A 25 -3.435 9.790 3.021 1.00 0.47 H new ATOM 0 HG22 VAL A 25 -3.928 8.302 2.178 1.00 0.47 H new ATOM 0 HG23 VAL A 25 -2.397 8.345 3.085 1.00 0.47 H new ATOM 401 N ASN A 26 -0.921 6.792 2.147 1.00 0.13 N ATOM 402 CA ASN A 26 0.128 6.098 2.882 1.00 0.14 C ATOM 403 C ASN A 26 0.669 4.932 2.065 1.00 0.11 C ATOM 404 O ASN A 26 1.846 4.595 2.158 1.00 0.14 O ATOM 405 CB ASN A 26 -0.381 5.605 4.242 1.00 0.18 C ATOM 406 CG ASN A 26 -1.819 5.141 4.203 1.00 0.26 C ATOM 407 OD1 ASN A 26 -2.723 5.877 4.585 1.00 0.73 O ATOM 408 ND2 ASN A 26 -2.047 3.947 3.696 1.00 0.24 N ATOM 0 H ASN A 26 -1.863 6.642 2.509 1.00 0.13 H new ATOM 0 HA ASN A 26 0.937 6.807 3.061 1.00 0.14 H new ATOM 0 HB2 ASN A 26 0.250 4.785 4.584 1.00 0.18 H new ATOM 0 HB3 ASN A 26 -0.284 6.408 4.973 1.00 0.18 H new ATOM 0 HD21 ASN A 26 -3.004 3.604 3.610 1.00 0.24 H new ATOM 0 HD22 ASN A 26 -1.267 3.366 3.390 1.00 0.24 H new ATOM 415 N PHE A 27 -0.196 4.327 1.260 1.00 0.11 N ATOM 416 CA PHE A 27 0.213 3.241 0.373 1.00 0.10 C ATOM 417 C PHE A 27 1.276 3.718 -0.610 1.00 0.10 C ATOM 418 O PHE A 27 2.331 3.105 -0.737 1.00 0.12 O ATOM 419 CB PHE A 27 -0.990 2.693 -0.396 1.00 0.12 C ATOM 420 CG PHE A 27 -0.647 1.510 -1.248 1.00 0.14 C ATOM 421 CD1 PHE A 27 -0.312 0.306 -0.659 1.00 0.59 C ATOM 422 CD2 PHE A 27 -0.650 1.602 -2.629 1.00 0.59 C ATOM 423 CE1 PHE A 27 0.013 -0.789 -1.426 1.00 0.60 C ATOM 424 CE2 PHE A 27 -0.327 0.507 -3.405 1.00 0.60 C ATOM 425 CZ PHE A 27 0.006 -0.690 -2.800 1.00 0.20 C ATOM 0 H PHE A 27 -1.185 4.569 1.202 1.00 0.11 H new ATOM 0 HA PHE A 27 0.634 2.446 0.989 1.00 0.10 H new ATOM 0 HB2 PHE A 27 -1.769 2.411 0.312 1.00 0.12 H new ATOM 0 HB3 PHE A 27 -1.402 3.481 -1.026 1.00 0.12 H new ATOM 0 HD1 PHE A 27 -0.305 0.223 0.418 1.00 0.59 H new ATOM 0 HD2 PHE A 27 -0.907 2.538 -3.103 1.00 0.59 H new ATOM 0 HE1 PHE A 27 0.273 -1.724 -0.952 1.00 0.60 H new ATOM 0 HE2 PHE A 27 -0.335 0.586 -4.482 1.00 0.60 H new ATOM 0 HZ PHE A 27 0.261 -1.548 -3.404 1.00 0.20 H new ATOM 435 N ILE A 28 1.005 4.829 -1.283 1.00 0.10 N ATOM 436 CA ILE A 28 1.941 5.385 -2.252 1.00 0.13 C ATOM 437 C ILE A 28 3.225 5.836 -1.557 1.00 0.15 C ATOM 438 O ILE A 28 4.316 5.775 -2.128 1.00 0.20 O ATOM 439 CB ILE A 28 1.307 6.557 -3.039 1.00 0.16 C ATOM 440 CG1 ILE A 28 0.060 6.075 -3.789 1.00 0.18 C ATOM 441 CG2 ILE A 28 2.304 7.174 -4.014 1.00 0.22 C ATOM 442 CD1 ILE A 28 0.320 4.922 -4.739 1.00 0.22 C ATOM 0 H ILE A 28 0.143 5.364 -1.175 1.00 0.10 H new ATOM 0 HA ILE A 28 2.189 4.600 -2.967 1.00 0.13 H new ATOM 0 HB ILE A 28 1.018 7.327 -2.323 1.00 0.16 H new ATOM 0 HG12 ILE A 28 -0.694 5.771 -3.063 1.00 0.18 H new ATOM 0 HG13 ILE A 28 -0.358 6.909 -4.352 1.00 0.18 H new ATOM 0 HG21 ILE A 28 1.828 7.994 -4.551 1.00 0.22 H new ATOM 0 HG22 ILE A 28 3.165 7.553 -3.463 1.00 0.22 H new ATOM 0 HG23 ILE A 28 2.633 6.417 -4.726 1.00 0.22 H new ATOM 0 HD11 ILE A 28 -0.611 4.639 -5.231 1.00 0.22 H new ATOM 0 HD12 ILE A 28 1.049 5.226 -5.490 1.00 0.22 H new ATOM 0 HD13 ILE A 28 0.708 4.071 -4.180 1.00 0.22 H new ATOM 454 N ARG A 29 3.088 6.286 -0.318 1.00 0.14 N ATOM 455 CA ARG A 29 4.237 6.669 0.492 1.00 0.18 C ATOM 456 C ARG A 29 5.124 5.453 0.757 1.00 0.15 C ATOM 457 O ARG A 29 6.337 5.496 0.558 1.00 0.19 O ATOM 458 CB ARG A 29 3.761 7.281 1.809 1.00 0.23 C ATOM 459 CG ARG A 29 4.846 8.024 2.572 1.00 0.35 C ATOM 460 CD ARG A 29 4.284 8.721 3.799 1.00 1.04 C ATOM 461 NE ARG A 29 3.726 7.772 4.760 1.00 1.81 N ATOM 462 CZ ARG A 29 3.126 8.124 5.895 1.00 2.64 C ATOM 463 NH1 ARG A 29 2.980 9.406 6.206 1.00 2.92 N ATOM 464 NH2 ARG A 29 2.670 7.187 6.717 1.00 3.61 N ATOM 0 H ARG A 29 2.189 6.395 0.151 1.00 0.14 H new ATOM 0 HA ARG A 29 4.823 7.412 -0.049 1.00 0.18 H new ATOM 0 HB2 ARG A 29 2.940 7.968 1.603 1.00 0.23 H new ATOM 0 HB3 ARG A 29 3.362 6.489 2.443 1.00 0.23 H new ATOM 0 HG2 ARG A 29 5.625 7.324 2.874 1.00 0.35 H new ATOM 0 HG3 ARG A 29 5.315 8.759 1.917 1.00 0.35 H new ATOM 0 HD2 ARG A 29 5.072 9.302 4.279 1.00 1.04 H new ATOM 0 HD3 ARG A 29 3.510 9.425 3.493 1.00 1.04 H new ATOM 0 HE ARG A 29 3.801 6.777 4.548 1.00 1.81 H new ATOM 0 HH11 ARG A 29 3.328 10.127 5.574 1.00 2.92 H new ATOM 0 HH12 ARG A 29 2.519 9.670 7.077 1.00 2.92 H new ATOM 0 HH21 ARG A 29 2.780 6.201 6.478 1.00 3.61 H new ATOM 0 HH22 ARG A 29 2.210 7.452 7.588 1.00 3.61 H new ATOM 478 N HIS A 30 4.495 4.366 1.180 1.00 0.13 N ATOM 479 CA HIS A 30 5.186 3.106 1.440 1.00 0.15 C ATOM 480 C HIS A 30 5.748 2.516 0.143 1.00 0.19 C ATOM 481 O HIS A 30 6.822 1.913 0.132 1.00 0.29 O ATOM 482 CB HIS A 30 4.206 2.135 2.122 1.00 0.21 C ATOM 483 CG HIS A 30 4.662 0.707 2.213 1.00 0.25 C ATOM 484 ND1 HIS A 30 5.556 0.230 3.145 1.00 0.31 N ATOM 485 CD2 HIS A 30 4.285 -0.367 1.475 1.00 0.33 C ATOM 486 CE1 HIS A 30 5.691 -1.090 2.941 1.00 0.41 C ATOM 487 NE2 HIS A 30 4.943 -1.500 1.935 1.00 0.43 N ATOM 0 H HIS A 30 3.491 4.330 1.354 1.00 0.13 H new ATOM 0 HA HIS A 30 6.033 3.281 2.103 1.00 0.15 H new ATOM 0 HB2 HIS A 30 4.006 2.498 3.130 1.00 0.21 H new ATOM 0 HB3 HIS A 30 3.261 2.162 1.580 1.00 0.21 H new ATOM 0 HD2 HIS A 30 3.581 -0.344 0.656 1.00 0.33 H new ATOM 0 HE1 HIS A 30 6.331 -1.734 3.526 1.00 0.41 H new ATOM 0 HE2 HIS A 30 4.864 -2.450 1.571 1.00 0.43 H new ATOM 495 N LEU A 31 5.027 2.710 -0.951 1.00 0.18 N ATOM 496 CA LEU A 31 5.441 2.190 -2.251 1.00 0.27 C ATOM 497 C LEU A 31 6.634 2.949 -2.816 1.00 0.33 C ATOM 498 O LEU A 31 7.383 2.413 -3.626 1.00 0.43 O ATOM 499 CB LEU A 31 4.275 2.209 -3.242 1.00 0.31 C ATOM 500 CG LEU A 31 3.513 0.883 -3.375 1.00 0.35 C ATOM 501 CD1 LEU A 31 4.340 -0.135 -4.142 1.00 0.49 C ATOM 502 CD2 LEU A 31 3.153 0.326 -2.007 1.00 0.28 C ATOM 0 H LEU A 31 4.147 3.226 -0.967 1.00 0.18 H new ATOM 0 HA LEU A 31 5.753 1.157 -2.098 1.00 0.27 H new ATOM 0 HB2 LEU A 31 3.573 2.985 -2.938 1.00 0.31 H new ATOM 0 HB3 LEU A 31 4.657 2.491 -4.223 1.00 0.31 H new ATOM 0 HG LEU A 31 2.593 1.080 -3.926 1.00 0.35 H new ATOM 0 HD11 LEU A 31 3.783 -1.068 -4.226 1.00 0.49 H new ATOM 0 HD12 LEU A 31 4.556 0.249 -5.139 1.00 0.49 H new ATOM 0 HD13 LEU A 31 5.275 -0.317 -3.613 1.00 0.49 H new ATOM 0 HD21 LEU A 31 2.614 -0.614 -2.127 1.00 0.28 H new ATOM 0 HD22 LEU A 31 4.064 0.151 -1.434 1.00 0.28 H new ATOM 0 HD23 LEU A 31 2.523 1.041 -1.477 1.00 0.28 H new ATOM 514 N ARG A 32 6.821 4.193 -2.397 1.00 0.35 N ATOM 515 CA ARG A 32 7.969 4.967 -2.859 1.00 0.51 C ATOM 516 C ARG A 32 9.255 4.411 -2.256 1.00 0.67 C ATOM 517 O ARG A 32 10.354 4.657 -2.757 1.00 0.85 O ATOM 518 CB ARG A 32 7.820 6.450 -2.508 1.00 0.64 C ATOM 519 CG ARG A 32 8.898 7.320 -3.139 1.00 1.23 C ATOM 520 CD ARG A 32 8.747 8.783 -2.764 1.00 1.57 C ATOM 521 NE ARG A 32 7.525 9.371 -3.309 1.00 2.21 N ATOM 522 CZ ARG A 32 7.292 10.680 -3.364 1.00 3.03 C ATOM 523 NH1 ARG A 32 8.195 11.537 -2.905 1.00 3.30 N ATOM 524 NH2 ARG A 32 6.155 11.130 -3.880 1.00 4.00 N ATOM 0 H ARG A 32 6.205 4.683 -1.749 1.00 0.35 H new ATOM 0 HA ARG A 32 8.016 4.882 -3.945 1.00 0.51 H new ATOM 0 HB2 ARG A 32 6.841 6.799 -2.836 1.00 0.64 H new ATOM 0 HB3 ARG A 32 7.854 6.567 -1.425 1.00 0.64 H new ATOM 0 HG2 ARG A 32 9.879 6.965 -2.824 1.00 1.23 H new ATOM 0 HG3 ARG A 32 8.856 7.218 -4.223 1.00 1.23 H new ATOM 0 HD2 ARG A 32 8.741 8.879 -1.678 1.00 1.57 H new ATOM 0 HD3 ARG A 32 9.610 9.340 -3.129 1.00 1.57 H new ATOM 0 HE ARG A 32 6.808 8.741 -3.669 1.00 2.21 H new ATOM 0 HH11 ARG A 32 9.070 11.193 -2.509 1.00 3.30 H new ATOM 0 HH12 ARG A 32 8.014 12.540 -2.948 1.00 3.30 H new ATOM 0 HH21 ARG A 32 5.460 10.473 -4.234 1.00 4.00 H new ATOM 0 HH22 ARG A 32 5.976 12.133 -3.922 1.00 4.00 H new ATOM 538 N SER A 33 9.106 3.620 -1.201 1.00 0.72 N ATOM 539 CA SER A 33 10.240 3.035 -0.504 1.00 0.97 C ATOM 540 C SER A 33 10.775 1.811 -1.262 1.00 1.08 C ATOM 541 O SER A 33 11.572 1.038 -0.731 1.00 1.61 O ATOM 542 CB SER A 33 9.820 2.654 0.922 1.00 1.08 C ATOM 543 OG SER A 33 10.941 2.390 1.751 1.00 1.67 O ATOM 0 H SER A 33 8.199 3.368 -0.807 1.00 0.72 H new ATOM 0 HA SER A 33 11.045 3.768 -0.454 1.00 0.97 H new ATOM 0 HB2 SER A 33 9.231 3.462 1.355 1.00 1.08 H new ATOM 0 HB3 SER A 33 9.178 1.774 0.888 1.00 1.08 H new ATOM 0 HG SER A 33 11.638 3.057 1.581 1.00 1.67 H new ATOM 549 N ARG A 34 10.350 1.652 -2.515 1.00 1.04 N ATOM 550 CA ARG A 34 10.797 0.535 -3.344 1.00 1.27 C ATOM 551 C ARG A 34 12.261 0.694 -3.748 1.00 1.81 C ATOM 552 O ARG A 34 12.891 -0.251 -4.226 1.00 2.50 O ATOM 553 CB ARG A 34 9.924 0.395 -4.592 1.00 1.17 C ATOM 554 CG ARG A 34 8.598 -0.299 -4.333 1.00 1.32 C ATOM 555 CD ARG A 34 7.758 -0.396 -5.597 1.00 1.95 C ATOM 556 NE ARG A 34 7.261 0.908 -6.031 1.00 2.60 N ATOM 557 CZ ARG A 34 6.292 1.068 -6.932 1.00 3.38 C ATOM 558 NH1 ARG A 34 5.740 0.009 -7.516 1.00 3.63 N ATOM 559 NH2 ARG A 34 5.874 2.286 -7.250 1.00 4.29 N ATOM 0 H ARG A 34 9.696 2.284 -2.978 1.00 1.04 H new ATOM 0 HA ARG A 34 10.701 -0.371 -2.746 1.00 1.27 H new ATOM 0 HB2 ARG A 34 9.731 1.386 -5.003 1.00 1.17 H new ATOM 0 HB3 ARG A 34 10.475 -0.163 -5.349 1.00 1.17 H new ATOM 0 HG2 ARG A 34 8.781 -1.299 -3.940 1.00 1.32 H new ATOM 0 HG3 ARG A 34 8.044 0.247 -3.569 1.00 1.32 H new ATOM 0 HD2 ARG A 34 8.354 -0.839 -6.394 1.00 1.95 H new ATOM 0 HD3 ARG A 34 6.915 -1.064 -5.421 1.00 1.95 H new ATOM 0 HE ARG A 34 7.679 1.743 -5.621 1.00 2.60 H new ATOM 0 HH11 ARG A 34 6.058 -0.930 -7.275 1.00 3.63 H new ATOM 0 HH12 ARG A 34 4.999 0.135 -8.205 1.00 3.63 H new ATOM 0 HH21 ARG A 34 6.294 3.102 -6.805 1.00 4.29 H new ATOM 0 HH22 ARG A 34 5.132 2.407 -7.940 1.00 4.29 H new ATOM 573 N ARG A 35 12.801 1.887 -3.548 1.00 2.21 N ATOM 574 CA ARG A 35 14.202 2.149 -3.846 1.00 2.88 C ATOM 575 C ARG A 35 15.090 1.553 -2.753 1.00 3.25 C ATOM 576 O ARG A 35 16.298 1.401 -2.923 1.00 3.87 O ATOM 577 CB ARG A 35 14.441 3.657 -3.968 1.00 3.70 C ATOM 578 CG ARG A 35 15.821 4.021 -4.488 1.00 4.47 C ATOM 579 CD ARG A 35 15.998 5.526 -4.601 1.00 5.37 C ATOM 580 NE ARG A 35 17.312 5.884 -5.132 1.00 6.07 N ATOM 581 CZ ARG A 35 17.799 7.124 -5.154 1.00 7.01 C ATOM 582 NH1 ARG A 35 17.115 8.125 -4.610 1.00 7.39 N ATOM 583 NH2 ARG A 35 18.983 7.359 -5.698 1.00 7.82 N ATOM 0 H ARG A 35 12.290 2.690 -3.180 1.00 2.21 H new ATOM 0 HA ARG A 35 14.457 1.680 -4.796 1.00 2.88 H new ATOM 0 HB2 ARG A 35 13.689 4.082 -4.633 1.00 3.70 H new ATOM 0 HB3 ARG A 35 14.298 4.118 -2.991 1.00 3.70 H new ATOM 0 HG2 ARG A 35 16.581 3.614 -3.821 1.00 4.47 H new ATOM 0 HG3 ARG A 35 15.975 3.562 -5.464 1.00 4.47 H new ATOM 0 HD2 ARG A 35 15.222 5.935 -5.248 1.00 5.37 H new ATOM 0 HD3 ARG A 35 15.867 5.981 -3.619 1.00 5.37 H new ATOM 0 HE ARG A 35 17.894 5.136 -5.510 1.00 6.07 H new ATOM 0 HH11 ARG A 35 16.211 7.946 -4.172 1.00 7.39 H new ATOM 0 HH12 ARG A 35 17.494 9.072 -4.630 1.00 7.39 H new ATOM 0 HH21 ARG A 35 19.521 6.591 -6.100 1.00 7.82 H new ATOM 0 HH22 ARG A 35 19.357 8.308 -5.716 1.00 7.82 H new ATOM 597 N GLU A 36 14.469 1.195 -1.639 1.00 3.49 N ATOM 598 CA GLU A 36 15.187 0.656 -0.492 1.00 4.47 C ATOM 599 C GLU A 36 14.992 -0.855 -0.388 1.00 5.10 C ATOM 600 O GLU A 36 15.138 -1.441 0.684 1.00 5.78 O ATOM 601 CB GLU A 36 14.701 1.343 0.784 1.00 5.02 C ATOM 602 CG GLU A 36 14.930 2.846 0.783 1.00 4.91 C ATOM 603 CD GLU A 36 14.137 3.562 1.856 1.00 5.70 C ATOM 604 OE1 GLU A 36 12.990 3.960 1.578 1.00 6.08 O ATOM 605 OE2 GLU A 36 14.658 3.739 2.977 1.00 6.23 O ATOM 0 H GLU A 36 13.461 1.269 -1.504 1.00 3.49 H new ATOM 0 HA GLU A 36 16.252 0.849 -0.623 1.00 4.47 H new ATOM 0 HB2 GLU A 36 13.637 1.145 0.912 1.00 5.02 H new ATOM 0 HB3 GLU A 36 15.212 0.905 1.641 1.00 5.02 H new ATOM 0 HG2 GLU A 36 15.992 3.047 0.927 1.00 4.91 H new ATOM 0 HG3 GLU A 36 14.659 3.249 -0.193 1.00 4.91 H new ATOM 612 N GLN A 37 14.660 -1.480 -1.510 1.00 5.24 N ATOM 613 CA GLN A 37 14.455 -2.923 -1.550 1.00 6.13 C ATOM 614 C GLN A 37 15.755 -3.631 -1.906 1.00 6.51 C ATOM 615 O GLN A 37 16.720 -2.992 -2.332 1.00 6.82 O ATOM 616 CB GLN A 37 13.368 -3.279 -2.567 1.00 6.67 C ATOM 617 CG GLN A 37 12.017 -2.663 -2.244 1.00 6.99 C ATOM 618 CD GLN A 37 10.963 -2.938 -3.303 1.00 7.67 C ATOM 619 OE1 GLN A 37 9.772 -3.007 -3.000 1.00 8.07 O ATOM 620 NE2 GLN A 37 11.383 -3.086 -4.552 1.00 8.10 N ATOM 0 H GLN A 37 14.527 -1.010 -2.406 1.00 5.24 H new ATOM 0 HA GLN A 37 14.133 -3.254 -0.563 1.00 6.13 H new ATOM 0 HB2 GLN A 37 13.683 -2.948 -3.556 1.00 6.67 H new ATOM 0 HB3 GLN A 37 13.264 -4.363 -2.612 1.00 6.67 H new ATOM 0 HG2 GLN A 37 11.669 -3.049 -1.286 1.00 6.99 H new ATOM 0 HG3 GLN A 37 12.135 -1.585 -2.130 1.00 6.99 H new ATOM 0 HE21 GLN A 37 12.378 -3.022 -4.766 1.00 8.10 H new ATOM 0 HE22 GLN A 37 10.711 -3.263 -5.298 1.00 8.10 H new ATOM 629 N LYS A 38 15.782 -4.944 -1.732 1.00 6.85 N ATOM 630 CA LYS A 38 16.965 -5.733 -2.036 1.00 7.56 C ATOM 631 C LYS A 38 16.574 -7.051 -2.704 1.00 8.08 C ATOM 632 O LYS A 38 16.013 -7.941 -2.067 1.00 8.39 O ATOM 633 CB LYS A 38 17.787 -5.988 -0.760 1.00 8.06 C ATOM 634 CG LYS A 38 16.988 -6.580 0.396 1.00 8.44 C ATOM 635 CD LYS A 38 17.827 -6.717 1.660 1.00 9.02 C ATOM 636 CE LYS A 38 18.943 -7.744 1.505 1.00 9.65 C ATOM 637 NZ LYS A 38 18.418 -9.124 1.318 1.00 10.19 N ATOM 0 H LYS A 38 14.994 -5.487 -1.380 1.00 6.85 H new ATOM 0 HA LYS A 38 17.586 -5.170 -2.733 1.00 7.56 H new ATOM 0 HB2 LYS A 38 18.609 -6.662 -1.001 1.00 8.06 H new ATOM 0 HB3 LYS A 38 18.231 -5.047 -0.435 1.00 8.06 H new ATOM 0 HG2 LYS A 38 16.125 -5.947 0.601 1.00 8.44 H new ATOM 0 HG3 LYS A 38 16.605 -7.559 0.108 1.00 8.44 H new ATOM 0 HD2 LYS A 38 18.260 -5.749 1.913 1.00 9.02 H new ATOM 0 HD3 LYS A 38 17.183 -7.006 2.491 1.00 9.02 H new ATOM 0 HE2 LYS A 38 19.565 -7.475 0.651 1.00 9.65 H new ATOM 0 HE3 LYS A 38 19.583 -7.718 2.387 1.00 9.65 H new ATOM 0 HZ1 LYS A 38 18.763 -9.734 2.087 1.00 10.19 H new ATOM 0 HZ2 LYS A 38 17.378 -9.105 1.331 1.00 10.19 H new ATOM 0 HZ3 LYS A 38 18.745 -9.499 0.405 1.00 10.19 H new ATOM 651 N PRO A 39 16.855 -7.180 -4.016 1.00 8.48 N ATOM 652 CA PRO A 39 16.541 -8.391 -4.785 1.00 9.26 C ATOM 653 C PRO A 39 17.147 -9.645 -4.167 1.00 9.99 C ATOM 654 O PRO A 39 16.514 -10.703 -4.136 1.00 10.40 O ATOM 655 CB PRO A 39 17.162 -8.132 -6.165 1.00 9.76 C ATOM 656 CG PRO A 39 18.064 -6.959 -5.986 1.00 9.30 C ATOM 657 CD PRO A 39 17.486 -6.155 -4.860 1.00 8.53 C ATOM 0 HA PRO A 39 15.466 -8.571 -4.817 1.00 9.26 H new ATOM 0 HB2 PRO A 39 17.716 -9.003 -6.515 1.00 9.76 H new ATOM 0 HB3 PRO A 39 16.392 -7.925 -6.908 1.00 9.76 H new ATOM 0 HG2 PRO A 39 19.079 -7.281 -5.754 1.00 9.30 H new ATOM 0 HG3 PRO A 39 18.118 -6.367 -6.899 1.00 9.30 H new ATOM 0 HD2 PRO A 39 18.256 -5.604 -4.320 1.00 8.53 H new ATOM 0 HD3 PRO A 39 16.761 -5.423 -5.216 1.00 8.53 H new ATOM 665 N HIS A 40 18.373 -9.521 -3.676 1.00 10.38 N ATOM 666 CA HIS A 40 19.039 -10.625 -3.004 1.00 11.26 C ATOM 667 C HIS A 40 20.163 -10.101 -2.124 1.00 12.05 C ATOM 668 O HIS A 40 20.160 -10.322 -0.917 1.00 12.77 O ATOM 669 CB HIS A 40 19.584 -11.637 -4.019 1.00 11.61 C ATOM 670 CG HIS A 40 20.120 -12.884 -3.384 1.00 11.82 C ATOM 671 ND1 HIS A 40 19.313 -13.916 -2.957 1.00 12.20 N ATOM 672 CD2 HIS A 40 21.387 -13.260 -3.097 1.00 11.94 C ATOM 673 CE1 HIS A 40 20.057 -14.868 -2.433 1.00 12.51 C ATOM 674 NE2 HIS A 40 21.318 -14.496 -2.507 1.00 12.36 N ATOM 0 H HIS A 40 18.926 -8.665 -3.731 1.00 10.38 H new ATOM 0 HA HIS A 40 18.308 -11.135 -2.377 1.00 11.26 H new ATOM 0 HB2 HIS A 40 18.790 -11.905 -4.716 1.00 11.61 H new ATOM 0 HB3 HIS A 40 20.375 -11.166 -4.602 1.00 11.61 H new ATOM 0 HD2 HIS A 40 22.285 -12.693 -3.295 1.00 11.94 H new ATOM 0 HE1 HIS A 40 19.695 -15.795 -2.014 1.00 12.51 H new ATOM 0 HE2 HIS A 40 22.116 -15.040 -2.178 1.00 12.36 H new ATOM 683 N LYS A 41 21.102 -9.389 -2.746 1.00 12.07 N ATOM 684 CA LYS A 41 22.265 -8.830 -2.054 1.00 12.96 C ATOM 685 C LYS A 41 23.156 -9.946 -1.510 1.00 13.36 C ATOM 686 O LYS A 41 24.042 -10.408 -2.257 1.00 13.65 O ATOM 687 CB LYS A 41 21.834 -7.885 -0.923 1.00 13.23 C ATOM 688 CG LYS A 41 22.988 -7.147 -0.264 1.00 13.79 C ATOM 689 CD LYS A 41 22.498 -6.214 0.831 1.00 14.17 C ATOM 690 CE LYS A 41 23.641 -5.421 1.447 1.00 14.54 C ATOM 691 NZ LYS A 41 24.633 -6.292 2.129 1.00 14.94 N ATOM 692 OXT LYS A 41 22.962 -10.365 -0.350 1.00 13.53 O ATOM 0 H LYS A 41 21.079 -9.183 -3.745 1.00 12.07 H new ATOM 0 HA LYS A 41 22.839 -8.251 -2.777 1.00 12.96 H new ATOM 0 HB2 LYS A 41 21.129 -7.155 -1.321 1.00 13.23 H new ATOM 0 HB3 LYS A 41 21.303 -8.460 -0.165 1.00 13.23 H new ATOM 0 HG2 LYS A 41 23.689 -7.867 0.157 1.00 13.79 H new ATOM 0 HG3 LYS A 41 23.532 -6.574 -1.015 1.00 13.79 H new ATOM 0 HD2 LYS A 41 21.758 -5.527 0.420 1.00 14.17 H new ATOM 0 HD3 LYS A 41 21.998 -6.794 1.607 1.00 14.17 H new ATOM 0 HE2 LYS A 41 24.142 -4.846 0.668 1.00 14.54 H new ATOM 0 HE3 LYS A 41 23.238 -4.705 2.163 1.00 14.54 H new ATOM 0 HZ1 LYS A 41 25.326 -5.701 2.632 1.00 14.94 H new ATOM 0 HZ2 LYS A 41 24.144 -6.908 2.809 1.00 14.94 H new ATOM 0 HZ3 LYS A 41 25.124 -6.877 1.423 1.00 14.94 H new TER 706 LYS A 41 HETATM 707 ZN ZN A 101 6.389 -2.272 0.760 1.00 0.60 ZN