USER MOD reduce.3.24.130724 H: found=0, std=0, add=345, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 342 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 SER OG : rot -157:sc= 1.06 USER MOD Set 1.2: A 37 THR OG1 : rot -141:sc= 1.79 USER MOD Set 2.1: A 3 ASN : amide:sc= -0.347 X(o=-0.35,f=0.043) USER MOD Set 2.2: A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 ALA N :NH3+ 132:sc= 0.00892 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= -0.0227 K(o=-0.023,f=-1.5!) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.31 X(o=-0.31,f=0) USER MOD Single : A 21 LYS NZ :NH3+ -157:sc= -0.132 (180deg=-0.635) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= -0.692 USER MOD Single : A 27 TYR OH : rot 110:sc= -0.582 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 158:sc= -0.0898 (180deg=-0.418) USER MOD Single : A 40 LYS NZ :NH3+ -167:sc= -0.032 (180deg=-0.193) USER MOD Single : A 42 GLN :FLIP amide:sc= -0.635 F(o=-1.6,f=-0.64) USER MOD Single : A 46 HIS : no HD1:sc= -0.0742 X(o=-0.074,f=-0.37) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 0.843 -2.193 -0.792 1.00 31.32 N ATOM 2 CA ALA A 1 1.875 -1.257 -1.219 1.00 25.40 C ATOM 3 C ALA A 1 3.162 -1.989 -1.586 1.00 21.23 C ATOM 4 O ALA A 1 3.553 -2.949 -0.921 1.00 12.33 O ATOM 5 CB ALA A 1 2.142 -0.232 -0.127 1.00 43.54 C ATOM 0 H1 ALA A 1 0.414 -1.856 0.093 1.00 31.32 H new ATOM 0 H2 ALA A 1 0.111 -2.262 -1.528 1.00 31.32 H new ATOM 0 H3 ALA A 1 1.267 -3.130 -0.637 1.00 31.32 H new ATOM 0 HA ALA A 1 1.516 -0.739 -2.108 1.00 25.40 H new ATOM 0 HB1 ALA A 1 2.915 0.461 -0.459 1.00 43.54 H new ATOM 0 HB2 ALA A 1 1.227 0.320 0.085 1.00 43.54 H new ATOM 0 HB3 ALA A 1 2.476 -0.742 0.777 1.00 43.54 H new ATOM 11 N ASP A 2 3.816 -1.531 -2.648 1.00 14.25 N ATOM 12 CA ASP A 2 5.059 -2.142 -3.103 1.00 20.14 C ATOM 13 C ASP A 2 6.261 -1.291 -2.704 1.00 54.35 C ATOM 14 O ASP A 2 6.213 -0.063 -2.772 1.00 25.33 O ATOM 15 CB ASP A 2 5.033 -2.332 -4.620 1.00 63.10 C ATOM 16 CG ASP A 2 3.980 -3.330 -5.061 1.00 4.12 C ATOM 17 OD1 ASP A 2 3.380 -3.985 -4.183 1.00 65.14 O ATOM 18 OD2 ASP A 2 3.757 -3.456 -6.283 1.00 72.12 O ATOM 0 H ASP A 2 3.506 -0.738 -3.210 1.00 14.25 H new ATOM 0 HA ASP A 2 5.153 -3.117 -2.624 1.00 20.14 H new ATOM 0 HB2 ASP A 2 4.843 -1.372 -5.100 1.00 63.10 H new ATOM 0 HB3 ASP A 2 6.013 -2.669 -4.958 1.00 63.10 H new ATOM 23 N ASN A 3 7.336 -1.952 -2.289 1.00 1.23 N ATOM 24 CA ASN A 3 8.550 -1.255 -1.878 1.00 32.42 C ATOM 25 C ASN A 3 9.311 -0.727 -3.090 1.00 55.11 C ATOM 26 O ASN A 3 9.944 -1.489 -3.821 1.00 31.14 O ATOM 27 CB ASN A 3 9.449 -2.190 -1.065 1.00 54.14 C ATOM 28 CG ASN A 3 9.165 -2.116 0.423 1.00 41.54 C ATOM 29 OD1 ASN A 3 8.009 -2.072 0.844 1.00 23.01 O ATOM 30 ND2 ASN A 3 10.222 -2.100 1.226 1.00 23.31 N ATOM 0 H ASN A 3 7.392 -2.969 -2.228 1.00 1.23 H new ATOM 0 HA ASN A 3 8.260 -0.408 -1.256 1.00 32.42 H new ATOM 0 HB2 ASN A 3 9.308 -3.215 -1.409 1.00 54.14 H new ATOM 0 HB3 ASN A 3 10.493 -1.934 -1.246 1.00 54.14 H new ATOM 0 HD21 ASN A 3 10.094 -2.050 2.237 1.00 23.31 H new ATOM 0 HD22 ASN A 3 11.162 -2.138 0.832 1.00 23.31 H new ATOM 37 N LYS A 4 9.244 0.584 -3.298 1.00 21.21 N ATOM 38 CA LYS A 4 9.927 1.217 -4.420 1.00 24.33 C ATOM 39 C LYS A 4 11.440 1.173 -4.230 1.00 63.54 C ATOM 40 O LYS A 4 12.197 1.122 -5.201 1.00 15.31 O ATOM 41 CB LYS A 4 9.464 2.667 -4.573 1.00 41.11 C ATOM 42 CG LYS A 4 7.965 2.809 -4.769 1.00 14.23 C ATOM 43 CD LYS A 4 7.558 2.509 -6.202 1.00 21.44 C ATOM 44 CE LYS A 4 6.582 3.546 -6.733 1.00 54.44 C ATOM 45 NZ LYS A 4 6.229 3.297 -8.159 1.00 11.25 N ATOM 0 H LYS A 4 8.723 1.229 -2.704 1.00 21.21 H new ATOM 0 HA LYS A 4 9.675 0.664 -5.325 1.00 24.33 H new ATOM 0 HB2 LYS A 4 9.761 3.230 -3.688 1.00 41.11 H new ATOM 0 HB3 LYS A 4 9.977 3.116 -5.423 1.00 41.11 H new ATOM 0 HG2 LYS A 4 7.443 2.132 -4.093 1.00 14.23 H new ATOM 0 HG3 LYS A 4 7.657 3.821 -4.507 1.00 14.23 H new ATOM 0 HD2 LYS A 4 8.445 2.484 -6.836 1.00 21.44 H new ATOM 0 HD3 LYS A 4 7.103 1.520 -6.252 1.00 21.44 H new ATOM 0 HE2 LYS A 4 5.676 3.535 -6.127 1.00 54.44 H new ATOM 0 HE3 LYS A 4 7.019 4.540 -6.635 1.00 54.44 H new ATOM 0 HZ1 LYS A 4 5.562 4.026 -8.484 1.00 11.25 H new ATOM 0 HZ2 LYS A 4 7.090 3.332 -8.741 1.00 11.25 H new ATOM 0 HZ3 LYS A 4 5.788 2.359 -8.249 1.00 11.25 H new ATOM 59 N CYS A 5 11.876 1.190 -2.975 1.00 53.11 N ATOM 60 CA CYS A 5 13.298 1.151 -2.658 1.00 1.02 C ATOM 61 C CYS A 5 13.867 -0.247 -2.884 1.00 5.45 C ATOM 62 O CYS A 5 15.044 -0.403 -3.207 1.00 4.20 O ATOM 63 CB CYS A 5 13.531 1.580 -1.208 1.00 15.41 C ATOM 64 SG CYS A 5 12.641 0.569 0.019 1.00 51.22 S ATOM 0 H CYS A 5 11.264 1.231 -2.160 1.00 53.11 H new ATOM 0 HA CYS A 5 13.812 1.846 -3.322 1.00 1.02 H new ATOM 0 HB2 CYS A 5 14.599 1.535 -0.994 1.00 15.41 H new ATOM 0 HB3 CYS A 5 13.227 2.621 -1.095 1.00 15.41 H new ATOM 69 N GLU A 6 13.023 -1.259 -2.711 1.00 1.34 N ATOM 70 CA GLU A 6 13.443 -2.643 -2.895 1.00 11.10 C ATOM 71 C GLU A 6 14.020 -2.855 -4.292 1.00 34.12 C ATOM 72 O GLU A 6 14.835 -3.751 -4.509 1.00 15.23 O ATOM 73 CB GLU A 6 12.264 -3.591 -2.669 1.00 33.34 C ATOM 74 CG GLU A 6 12.125 -4.058 -1.229 1.00 42.51 C ATOM 75 CD GLU A 6 13.308 -4.888 -0.768 1.00 54.44 C ATOM 76 OE1 GLU A 6 13.305 -6.111 -1.018 1.00 25.55 O ATOM 77 OE2 GLU A 6 14.234 -4.314 -0.159 1.00 23.11 O ATOM 0 H GLU A 6 12.045 -1.147 -2.444 1.00 1.34 H new ATOM 0 HA GLU A 6 14.220 -2.861 -2.163 1.00 11.10 H new ATOM 0 HB2 GLU A 6 11.344 -3.091 -2.970 1.00 33.34 H new ATOM 0 HB3 GLU A 6 12.380 -4.461 -3.315 1.00 33.34 H new ATOM 0 HG2 GLU A 6 12.019 -3.190 -0.578 1.00 42.51 H new ATOM 0 HG3 GLU A 6 11.212 -4.645 -1.128 1.00 42.51 H new ATOM 84 N ASN A 7 13.589 -2.024 -5.236 1.00 22.33 N ATOM 85 CA ASN A 7 14.061 -2.121 -6.612 1.00 42.02 C ATOM 86 C ASN A 7 15.080 -1.027 -6.916 1.00 4.01 C ATOM 87 O ASN A 7 15.976 -1.210 -7.740 1.00 71.23 O ATOM 88 CB ASN A 7 12.885 -2.022 -7.585 1.00 55.40 C ATOM 89 CG ASN A 7 13.194 -2.645 -8.932 1.00 41.24 C ATOM 90 OD1 ASN A 7 14.294 -3.149 -9.157 1.00 63.15 O ATOM 91 ND2 ASN A 7 12.222 -2.612 -9.836 1.00 71.35 N ATOM 0 H ASN A 7 12.914 -1.277 -5.073 1.00 22.33 H new ATOM 0 HA ASN A 7 14.546 -3.089 -6.736 1.00 42.02 H new ATOM 0 HB2 ASN A 7 12.015 -2.515 -7.151 1.00 55.40 H new ATOM 0 HB3 ASN A 7 12.620 -0.974 -7.725 1.00 55.40 H new ATOM 0 HD21 ASN A 7 12.372 -3.015 -10.761 1.00 71.35 H new ATOM 0 HD22 ASN A 7 11.325 -2.184 -9.605 1.00 71.35 H new ATOM 98 N SER A 8 14.937 0.111 -6.243 1.00 64.45 N ATOM 99 CA SER A 8 15.843 1.236 -6.443 1.00 62.33 C ATOM 100 C SER A 8 16.904 1.280 -5.348 1.00 3.11 C ATOM 101 O SER A 8 16.590 1.453 -4.170 1.00 2.45 O ATOM 102 CB SER A 8 15.061 2.550 -6.465 1.00 12.24 C ATOM 103 OG SER A 8 14.581 2.837 -7.767 1.00 34.13 O ATOM 0 H SER A 8 14.203 0.278 -5.555 1.00 64.45 H new ATOM 0 HA SER A 8 16.342 1.103 -7.403 1.00 62.33 H new ATOM 0 HB2 SER A 8 14.223 2.490 -5.770 1.00 12.24 H new ATOM 0 HB3 SER A 8 15.701 3.363 -6.123 1.00 12.24 H new ATOM 0 HG SER A 8 14.083 3.681 -7.753 1.00 34.13 H new ATOM 109 N LEU A 9 18.162 1.122 -5.745 1.00 1.20 N ATOM 110 CA LEU A 9 19.272 1.144 -4.798 1.00 72.12 C ATOM 111 C LEU A 9 19.445 2.534 -4.194 1.00 33.33 C ATOM 112 O LEU A 9 19.774 2.672 -3.015 1.00 55.35 O ATOM 113 CB LEU A 9 20.566 0.711 -5.489 1.00 41.22 C ATOM 114 CG LEU A 9 21.191 1.730 -6.443 1.00 10.33 C ATOM 115 CD1 LEU A 9 22.203 2.597 -5.709 1.00 53.12 C ATOM 116 CD2 LEU A 9 21.845 1.026 -7.622 1.00 63.31 C ATOM 0 H LEU A 9 18.439 0.977 -6.716 1.00 1.20 H new ATOM 0 HA LEU A 9 19.045 0.444 -3.994 1.00 72.12 H new ATOM 0 HB2 LEU A 9 21.299 0.465 -4.721 1.00 41.22 H new ATOM 0 HB3 LEU A 9 20.368 -0.205 -6.046 1.00 41.22 H new ATOM 0 HG LEU A 9 20.399 2.375 -6.825 1.00 10.33 H new ATOM 0 HD11 LEU A 9 22.638 3.316 -6.403 1.00 53.12 H new ATOM 0 HD12 LEU A 9 21.706 3.130 -4.899 1.00 53.12 H new ATOM 0 HD13 LEU A 9 22.992 1.967 -5.298 1.00 53.12 H new ATOM 0 HD21 LEU A 9 22.284 1.767 -8.290 1.00 63.31 H new ATOM 0 HD22 LEU A 9 22.625 0.357 -7.259 1.00 63.31 H new ATOM 0 HD23 LEU A 9 21.095 0.449 -8.163 1.00 63.31 H new ATOM 128 N ARG A 10 19.219 3.560 -5.008 1.00 31.42 N ATOM 129 CA ARG A 10 19.349 4.939 -4.553 1.00 33.30 C ATOM 130 C ARG A 10 18.263 5.280 -3.536 1.00 45.31 C ATOM 131 O ARG A 10 18.536 5.897 -2.506 1.00 22.31 O ATOM 132 CB ARG A 10 19.270 5.899 -5.741 1.00 1.41 C ATOM 133 CG ARG A 10 20.628 6.271 -6.314 1.00 53.51 C ATOM 134 CD ARG A 10 20.494 7.240 -7.479 1.00 2.45 C ATOM 135 NE ARG A 10 19.475 6.812 -8.433 1.00 12.33 N ATOM 136 CZ ARG A 10 19.635 5.795 -9.272 1.00 14.11 C ATOM 137 NH1 ARG A 10 20.767 5.105 -9.274 1.00 53.04 N ATOM 138 NH2 ARG A 10 18.661 5.466 -10.111 1.00 15.04 N ATOM 0 H ARG A 10 18.945 3.462 -5.986 1.00 31.42 H new ATOM 0 HA ARG A 10 20.321 5.047 -4.071 1.00 33.30 H new ATOM 0 HB2 ARG A 10 18.666 5.444 -6.526 1.00 1.41 H new ATOM 0 HB3 ARG A 10 18.755 6.808 -5.429 1.00 1.41 H new ATOM 0 HG2 ARG A 10 21.243 6.721 -5.534 1.00 53.51 H new ATOM 0 HG3 ARG A 10 21.143 5.370 -6.646 1.00 53.51 H new ATOM 0 HD2 ARG A 10 20.242 8.230 -7.100 1.00 2.45 H new ATOM 0 HD3 ARG A 10 21.453 7.329 -7.989 1.00 2.45 H new ATOM 0 HE ARG A 10 18.592 7.322 -8.456 1.00 12.33 H new ATOM 0 HH11 ARG A 10 21.518 5.355 -8.630 1.00 53.04 H new ATOM 0 HH12 ARG A 10 20.887 4.324 -9.919 1.00 53.04 H new ATOM 0 HH21 ARG A 10 17.789 5.994 -10.112 1.00 15.04 H new ATOM 0 HH22 ARG A 10 18.785 4.685 -10.755 1.00 15.04 H new ATOM 152 N ARG A 11 17.033 4.876 -3.833 1.00 51.05 N ATOM 153 CA ARG A 11 15.906 5.141 -2.947 1.00 25.25 C ATOM 154 C ARG A 11 16.110 4.466 -1.593 1.00 72.32 C ATOM 155 O ARG A 11 15.712 4.998 -0.558 1.00 12.22 O ATOM 156 CB ARG A 11 14.604 4.652 -3.582 1.00 33.42 C ATOM 157 CG ARG A 11 13.374 4.915 -2.728 1.00 73.45 C ATOM 158 CD ARG A 11 12.855 6.331 -2.921 1.00 11.13 C ATOM 159 NE ARG A 11 12.042 6.457 -4.128 1.00 4.33 N ATOM 160 CZ ARG A 11 11.454 7.588 -4.503 1.00 20.34 C ATOM 161 NH1 ARG A 11 11.588 8.684 -3.768 1.00 75.45 N ATOM 162 NH2 ARG A 11 10.731 7.623 -5.614 1.00 54.54 N ATOM 0 H ARG A 11 16.791 4.363 -4.681 1.00 51.05 H new ATOM 0 HA ARG A 11 15.843 6.218 -2.792 1.00 25.25 H new ATOM 0 HB2 ARG A 11 14.476 5.139 -4.549 1.00 33.42 H new ATOM 0 HB3 ARG A 11 14.682 3.582 -3.772 1.00 33.42 H new ATOM 0 HG2 ARG A 11 12.591 4.201 -2.985 1.00 73.45 H new ATOM 0 HG3 ARG A 11 13.618 4.756 -1.678 1.00 73.45 H new ATOM 0 HD2 ARG A 11 12.263 6.621 -2.053 1.00 11.13 H new ATOM 0 HD3 ARG A 11 13.697 7.021 -2.978 1.00 11.13 H new ATOM 0 HE ARG A 11 11.919 5.632 -4.715 1.00 4.33 H new ATOM 0 HH11 ARG A 11 12.143 8.660 -2.913 1.00 75.45 H new ATOM 0 HH12 ARG A 11 11.136 9.551 -4.058 1.00 75.45 H new ATOM 0 HH21 ARG A 11 10.626 6.782 -6.181 1.00 54.54 H new ATOM 0 HH22 ARG A 11 10.280 8.491 -5.902 1.00 54.54 H new ATOM 176 N GLU A 12 16.731 3.291 -1.611 1.00 64.31 N ATOM 177 CA GLU A 12 16.986 2.543 -0.385 1.00 52.13 C ATOM 178 C GLU A 12 18.080 3.211 0.442 1.00 11.34 C ATOM 179 O GLU A 12 17.928 3.407 1.649 1.00 50.35 O ATOM 180 CB GLU A 12 17.387 1.103 -0.714 1.00 13.45 C ATOM 181 CG GLU A 12 17.157 0.132 0.432 1.00 64.43 C ATOM 182 CD GLU A 12 17.962 -1.145 0.283 1.00 30.14 C ATOM 183 OE1 GLU A 12 19.195 -1.095 0.470 1.00 5.14 O ATOM 184 OE2 GLU A 12 17.357 -2.195 -0.020 1.00 0.04 O ATOM 0 H GLU A 12 17.067 2.837 -2.460 1.00 64.31 H new ATOM 0 HA GLU A 12 16.067 2.532 0.201 1.00 52.13 H new ATOM 0 HB2 GLU A 12 16.822 0.767 -1.583 1.00 13.45 H new ATOM 0 HB3 GLU A 12 18.441 1.082 -0.991 1.00 13.45 H new ATOM 0 HG2 GLU A 12 17.421 0.616 1.372 1.00 64.43 H new ATOM 0 HG3 GLU A 12 16.097 -0.115 0.487 1.00 64.43 H new ATOM 191 N ILE A 13 19.182 3.558 -0.214 1.00 71.23 N ATOM 192 CA ILE A 13 20.301 4.204 0.460 1.00 50.00 C ATOM 193 C ILE A 13 19.897 5.566 1.014 1.00 34.24 C ATOM 194 O ILE A 13 20.421 6.013 2.034 1.00 33.42 O ATOM 195 CB ILE A 13 21.501 4.384 -0.488 1.00 3.10 C ATOM 196 CG1 ILE A 13 21.969 3.027 -1.018 1.00 33.12 C ATOM 197 CG2 ILE A 13 22.638 5.100 0.227 1.00 71.33 C ATOM 198 CD1 ILE A 13 22.712 3.115 -2.332 1.00 63.12 C ATOM 0 H ILE A 13 19.324 3.402 -1.212 1.00 71.23 H new ATOM 0 HA ILE A 13 20.593 3.551 1.283 1.00 50.00 H new ATOM 0 HB ILE A 13 21.188 4.995 -1.335 1.00 3.10 H new ATOM 0 HG12 ILE A 13 22.615 2.559 -0.275 1.00 33.12 H new ATOM 0 HG13 ILE A 13 21.103 2.376 -1.142 1.00 33.12 H new ATOM 0 HG21 ILE A 13 23.479 5.220 -0.456 1.00 71.33 H new ATOM 0 HG22 ILE A 13 22.298 6.081 0.560 1.00 71.33 H new ATOM 0 HG23 ILE A 13 22.952 4.513 1.090 1.00 71.33 H new ATOM 0 HD11 ILE A 13 23.014 2.116 -2.647 1.00 63.12 H new ATOM 0 HD12 ILE A 13 22.062 3.553 -3.089 1.00 63.12 H new ATOM 0 HD13 ILE A 13 23.597 3.739 -2.208 1.00 63.12 H new ATOM 210 N ALA A 14 18.959 6.220 0.336 1.00 4.12 N ATOM 211 CA ALA A 14 18.481 7.529 0.763 1.00 44.32 C ATOM 212 C ALA A 14 17.660 7.423 2.043 1.00 13.30 C ATOM 213 O ALA A 14 17.797 8.244 2.951 1.00 61.30 O ATOM 214 CB ALA A 14 17.660 8.177 -0.342 1.00 33.11 C ATOM 0 H ALA A 14 18.515 5.864 -0.511 1.00 4.12 H new ATOM 0 HA ALA A 14 19.349 8.155 0.971 1.00 44.32 H new ATOM 0 HB1 ALA A 14 17.309 9.154 -0.009 1.00 33.11 H new ATOM 0 HB2 ALA A 14 18.278 8.297 -1.232 1.00 33.11 H new ATOM 0 HB3 ALA A 14 16.804 7.545 -0.577 1.00 33.11 H new ATOM 220 N CYS A 15 16.804 6.408 2.109 1.00 5.42 N ATOM 221 CA CYS A 15 15.959 6.195 3.278 1.00 40.24 C ATOM 222 C CYS A 15 16.788 5.728 4.471 1.00 72.13 C ATOM 223 O CYS A 15 16.502 6.079 5.614 1.00 11.55 O ATOM 224 CB CYS A 15 14.870 5.167 2.965 1.00 64.34 C ATOM 225 SG CYS A 15 13.387 5.871 2.177 1.00 74.03 S ATOM 0 H CYS A 15 16.677 5.720 1.366 1.00 5.42 H new ATOM 0 HA CYS A 15 15.490 7.145 3.534 1.00 40.24 H new ATOM 0 HB2 CYS A 15 15.286 4.400 2.311 1.00 64.34 H new ATOM 0 HB3 CYS A 15 14.576 4.672 3.890 1.00 64.34 H new ATOM 230 N GLY A 16 17.817 4.933 4.194 1.00 30.44 N ATOM 231 CA GLY A 16 18.672 4.430 5.254 1.00 15.02 C ATOM 232 C GLY A 16 19.300 5.543 6.069 1.00 33.03 C ATOM 233 O GLY A 16 19.296 5.498 7.299 1.00 33.41 O ATOM 0 H GLY A 16 18.074 4.628 3.255 1.00 30.44 H new ATOM 0 HA2 GLY A 16 18.089 3.786 5.912 1.00 15.02 H new ATOM 0 HA3 GLY A 16 19.459 3.813 4.820 1.00 15.02 H new ATOM 237 N GLN A 17 19.842 6.543 5.383 1.00 42.42 N ATOM 238 CA GLN A 17 20.479 7.671 6.052 1.00 3.40 C ATOM 239 C GLN A 17 19.455 8.494 6.827 1.00 70.21 C ATOM 240 O GLN A 17 19.608 8.725 8.027 1.00 72.52 O ATOM 241 CB GLN A 17 21.197 8.558 5.032 1.00 35.24 C ATOM 242 CG GLN A 17 22.276 7.831 4.247 1.00 22.31 C ATOM 243 CD GLN A 17 22.996 8.737 3.268 1.00 71.22 C ATOM 244 OE1 GLN A 17 23.700 9.666 3.666 1.00 75.33 O ATOM 245 NE2 GLN A 17 22.824 8.471 1.978 1.00 15.03 N ATOM 0 H GLN A 17 19.853 6.595 4.364 1.00 42.42 H new ATOM 0 HA GLN A 17 21.210 7.276 6.758 1.00 3.40 H new ATOM 0 HB2 GLN A 17 20.463 8.963 4.335 1.00 35.24 H new ATOM 0 HB3 GLN A 17 21.645 9.405 5.551 1.00 35.24 H new ATOM 0 HG2 GLN A 17 23.000 7.404 4.941 1.00 22.31 H new ATOM 0 HG3 GLN A 17 21.827 6.999 3.704 1.00 22.31 H new ATOM 0 HE21 GLN A 17 22.232 7.691 1.693 1.00 15.03 H new ATOM 0 HE22 GLN A 17 23.284 9.047 1.273 1.00 15.03 H new ATOM 254 N CYS A 18 18.411 8.934 6.134 1.00 54.45 N ATOM 255 CA CYS A 18 17.361 9.732 6.755 1.00 13.23 C ATOM 256 C CYS A 18 16.742 8.991 7.937 1.00 71.10 C ATOM 257 O CYS A 18 16.305 9.607 8.910 1.00 65.34 O ATOM 258 CB CYS A 18 16.278 10.075 5.731 1.00 55.42 C ATOM 259 SG CYS A 18 16.577 11.627 4.824 1.00 73.32 S ATOM 0 H CYS A 18 18.269 8.751 5.141 1.00 54.45 H new ATOM 0 HA CYS A 18 17.810 10.655 7.122 1.00 13.23 H new ATOM 0 HB2 CYS A 18 16.198 9.257 5.014 1.00 55.42 H new ATOM 0 HB3 CYS A 18 15.318 10.145 6.243 1.00 55.42 H new ATOM 264 N ARG A 19 16.708 7.666 7.845 1.00 63.51 N ATOM 265 CA ARG A 19 16.143 6.840 8.905 1.00 14.11 C ATOM 266 C ARG A 19 16.860 7.088 10.229 1.00 43.13 C ATOM 267 O ARG A 19 16.240 7.086 11.292 1.00 24.04 O ATOM 268 CB ARG A 19 16.235 5.359 8.532 1.00 2.32 C ATOM 269 CG ARG A 19 15.763 4.423 9.633 1.00 43.41 C ATOM 270 CD ARG A 19 16.085 2.973 9.307 1.00 53.31 C ATOM 271 NE ARG A 19 14.958 2.087 9.586 1.00 21.22 N ATOM 272 CZ ARG A 19 14.943 0.796 9.272 1.00 51.33 C ATOM 273 NH1 ARG A 19 15.988 0.245 8.671 1.00 62.41 N ATOM 274 NH2 ARG A 19 13.881 0.055 9.559 1.00 74.24 N ATOM 0 H ARG A 19 17.065 7.141 7.047 1.00 63.51 H new ATOM 0 HA ARG A 19 15.094 7.113 9.023 1.00 14.11 H new ATOM 0 HB2 ARG A 19 15.640 5.181 7.636 1.00 2.32 H new ATOM 0 HB3 ARG A 19 17.268 5.120 8.282 1.00 2.32 H new ATOM 0 HG2 ARG A 19 16.237 4.699 10.575 1.00 43.41 H new ATOM 0 HG3 ARG A 19 14.688 4.536 9.772 1.00 43.41 H new ATOM 0 HD2 ARG A 19 16.360 2.890 8.255 1.00 53.31 H new ATOM 0 HD3 ARG A 19 16.950 2.654 9.889 1.00 53.31 H new ATOM 0 HE ARG A 19 14.138 2.481 10.047 1.00 21.22 H new ATOM 0 HH11 ARG A 19 16.806 0.812 8.449 1.00 62.41 H new ATOM 0 HH12 ARG A 19 15.974 -0.746 8.431 1.00 62.41 H new ATOM 0 HH21 ARG A 19 13.075 0.476 10.021 1.00 74.24 H new ATOM 0 HH22 ARG A 19 13.870 -0.936 9.318 1.00 74.24 H new ATOM 288 N ASP A 20 18.170 7.301 10.155 1.00 75.31 N ATOM 289 CA ASP A 20 18.972 7.551 11.347 1.00 71.23 C ATOM 290 C ASP A 20 18.879 9.014 11.767 1.00 43.41 C ATOM 291 O ASP A 20 18.760 9.325 12.952 1.00 4.13 O ATOM 292 CB ASP A 20 20.432 7.171 11.093 1.00 12.45 C ATOM 293 CG ASP A 20 21.294 7.330 12.330 1.00 1.32 C ATOM 294 OD1 ASP A 20 20.783 7.093 13.444 1.00 34.41 O ATOM 295 OD2 ASP A 20 22.480 7.693 12.184 1.00 3.32 O ATOM 0 H ASP A 20 18.698 7.305 9.282 1.00 75.31 H new ATOM 0 HA ASP A 20 18.580 6.935 12.156 1.00 71.23 H new ATOM 0 HB2 ASP A 20 20.481 6.138 10.750 1.00 12.45 H new ATOM 0 HB3 ASP A 20 20.832 7.793 10.292 1.00 12.45 H new ATOM 300 N LYS A 21 18.936 9.910 10.787 1.00 14.54 N ATOM 301 CA LYS A 21 18.858 11.342 11.054 1.00 60.10 C ATOM 302 C LYS A 21 17.513 11.708 11.673 1.00 30.12 C ATOM 303 O LYS A 21 17.454 12.262 12.771 1.00 33.31 O ATOM 304 CB LYS A 21 19.069 12.134 9.762 1.00 42.31 C ATOM 305 CG LYS A 21 20.467 11.994 9.184 1.00 11.20 C ATOM 306 CD LYS A 21 20.823 13.173 8.293 1.00 33.33 C ATOM 307 CE LYS A 21 22.319 13.237 8.026 1.00 54.52 C ATOM 308 NZ LYS A 21 23.097 13.460 9.276 1.00 35.31 N ATOM 0 H LYS A 21 19.036 9.670 9.801 1.00 14.54 H new ATOM 0 HA LYS A 21 19.646 11.598 11.763 1.00 60.10 H new ATOM 0 HB2 LYS A 21 18.343 11.802 9.020 1.00 42.31 H new ATOM 0 HB3 LYS A 21 18.869 13.188 9.955 1.00 42.31 H new ATOM 0 HG2 LYS A 21 21.191 11.918 9.995 1.00 11.20 H new ATOM 0 HG3 LYS A 21 20.533 11.070 8.610 1.00 11.20 H new ATOM 0 HD2 LYS A 21 20.287 13.091 7.348 1.00 33.33 H new ATOM 0 HD3 LYS A 21 20.497 14.099 8.766 1.00 33.33 H new ATOM 0 HE2 LYS A 21 22.644 12.308 7.557 1.00 54.52 H new ATOM 0 HE3 LYS A 21 22.528 14.041 7.320 1.00 54.52 H new ATOM 0 HZ1 LYS A 21 24.020 13.877 9.041 1.00 35.31 H new ATOM 0 HZ2 LYS A 21 22.574 14.107 9.900 1.00 35.31 H new ATOM 0 HZ3 LYS A 21 23.242 12.552 9.762 1.00 35.31 H new ATOM 322 N VAL A 22 16.434 11.394 10.963 1.00 63.33 N ATOM 323 CA VAL A 22 15.090 11.687 11.444 1.00 53.21 C ATOM 324 C VAL A 22 14.859 11.090 12.827 1.00 14.04 C ATOM 325 O VAL A 22 14.025 11.574 13.594 1.00 61.14 O ATOM 326 CB VAL A 22 14.018 11.148 10.478 1.00 32.43 C ATOM 327 CG1 VAL A 22 12.626 11.531 10.957 1.00 51.51 C ATOM 328 CG2 VAL A 22 14.266 11.660 9.068 1.00 54.14 C ATOM 0 H VAL A 22 16.465 10.936 10.052 1.00 63.33 H new ATOM 0 HA VAL A 22 15.004 12.772 11.501 1.00 53.21 H new ATOM 0 HB VAL A 22 14.083 10.060 10.461 1.00 32.43 H new ATOM 0 HG11 VAL A 22 11.882 11.142 10.262 1.00 51.51 H new ATOM 0 HG12 VAL A 22 12.453 11.109 11.947 1.00 51.51 H new ATOM 0 HG13 VAL A 22 12.544 12.617 11.006 1.00 51.51 H new ATOM 0 HG21 VAL A 22 13.499 11.269 8.399 1.00 54.14 H new ATOM 0 HG22 VAL A 22 14.230 12.749 9.065 1.00 54.14 H new ATOM 0 HG23 VAL A 22 15.247 11.329 8.728 1.00 54.14 H new ATOM 338 N LYS A 23 15.603 10.035 13.142 1.00 14.23 N ATOM 339 CA LYS A 23 15.482 9.371 14.435 1.00 55.23 C ATOM 340 C LYS A 23 14.059 8.868 14.657 1.00 71.35 C ATOM 341 O LYS A 23 13.504 9.004 15.747 1.00 34.43 O ATOM 342 CB LYS A 23 15.877 10.328 15.562 1.00 72.12 C ATOM 343 CG LYS A 23 17.378 10.448 15.759 1.00 40.30 C ATOM 344 CD LYS A 23 17.904 9.380 16.702 1.00 20.53 C ATOM 345 CE LYS A 23 18.214 8.087 15.963 1.00 73.10 C ATOM 346 NZ LYS A 23 19.119 7.202 16.748 1.00 55.12 N ATOM 0 H LYS A 23 16.297 9.621 12.519 1.00 14.23 H new ATOM 0 HA LYS A 23 16.157 8.515 14.440 1.00 55.23 H new ATOM 0 HB2 LYS A 23 15.467 11.315 15.350 1.00 72.12 H new ATOM 0 HB3 LYS A 23 15.423 9.987 16.493 1.00 72.12 H new ATOM 0 HG2 LYS A 23 17.880 10.363 14.795 1.00 40.30 H new ATOM 0 HG3 LYS A 23 17.616 11.435 16.156 1.00 40.30 H new ATOM 0 HD2 LYS A 23 18.805 9.742 17.197 1.00 20.53 H new ATOM 0 HD3 LYS A 23 17.167 9.187 17.482 1.00 20.53 H new ATOM 0 HE2 LYS A 23 17.285 7.559 15.750 1.00 73.10 H new ATOM 0 HE3 LYS A 23 18.676 8.319 15.003 1.00 73.10 H new ATOM 0 HZ1 LYS A 23 19.306 6.332 16.210 1.00 55.12 H new ATOM 0 HZ2 LYS A 23 20.016 7.696 16.930 1.00 55.12 H new ATOM 0 HZ3 LYS A 23 18.668 6.959 17.653 1.00 55.12 H new ATOM 360 N THR A 24 13.473 8.284 13.615 1.00 23.14 N ATOM 361 CA THR A 24 12.116 7.760 13.697 1.00 72.22 C ATOM 362 C THR A 24 12.048 6.327 13.180 1.00 54.53 C ATOM 363 O THR A 24 12.296 6.070 12.002 1.00 54.35 O ATOM 364 CB THR A 24 11.129 8.630 12.896 1.00 13.13 C ATOM 365 OG1 THR A 24 11.117 9.963 13.418 1.00 15.53 O ATOM 366 CG2 THR A 24 9.725 8.046 12.951 1.00 61.03 C ATOM 0 H THR A 24 13.918 8.163 12.705 1.00 23.14 H new ATOM 0 HA THR A 24 11.833 7.778 14.750 1.00 72.22 H new ATOM 0 HB THR A 24 11.457 8.650 11.857 1.00 13.13 H new ATOM 0 HG1 THR A 24 10.489 10.511 12.903 1.00 15.53 H new ATOM 0 HG21 THR A 24 9.046 8.677 12.378 1.00 61.03 H new ATOM 0 HG22 THR A 24 9.732 7.042 12.527 1.00 61.03 H new ATOM 0 HG23 THR A 24 9.391 8.000 13.987 1.00 61.03 H new ATOM 374 N ASP A 25 11.709 5.399 14.067 1.00 23.31 N ATOM 375 CA ASP A 25 11.607 3.991 13.699 1.00 15.24 C ATOM 376 C ASP A 25 10.502 3.778 12.669 1.00 10.00 C ATOM 377 O ASP A 25 9.404 4.318 12.800 1.00 44.12 O ATOM 378 CB ASP A 25 11.337 3.137 14.939 1.00 73.42 C ATOM 379 CG ASP A 25 12.095 1.824 14.914 1.00 42.25 C ATOM 380 OD1 ASP A 25 13.330 1.848 15.101 1.00 51.42 O ATOM 381 OD2 ASP A 25 11.454 0.773 14.707 1.00 21.12 O ATOM 0 H ASP A 25 11.500 5.595 15.046 1.00 23.31 H new ATOM 0 HA ASP A 25 12.555 3.686 13.256 1.00 15.24 H new ATOM 0 HB2 ASP A 25 11.617 3.698 15.831 1.00 73.42 H new ATOM 0 HB3 ASP A 25 10.268 2.935 15.012 1.00 73.42 H new ATOM 386 N GLY A 26 10.801 2.987 11.643 1.00 42.11 N ATOM 387 CA GLY A 26 9.824 2.718 10.604 1.00 20.44 C ATOM 388 C GLY A 26 9.889 3.723 9.472 1.00 42.01 C ATOM 389 O GLY A 26 9.322 3.501 8.402 1.00 52.00 O ATOM 0 H GLY A 26 11.702 2.528 11.513 1.00 42.11 H new ATOM 0 HA2 GLY A 26 9.988 1.716 10.206 1.00 20.44 H new ATOM 0 HA3 GLY A 26 8.824 2.729 11.038 1.00 20.44 H new ATOM 393 N TYR A 27 10.581 4.832 9.707 1.00 0.31 N ATOM 394 CA TYR A 27 10.715 5.878 8.700 1.00 73.35 C ATOM 395 C TYR A 27 11.231 5.303 7.384 1.00 52.43 C ATOM 396 O TYR A 27 10.694 5.592 6.314 1.00 60.11 O ATOM 397 CB TYR A 27 11.658 6.975 9.195 1.00 63.01 C ATOM 398 CG TYR A 27 11.655 8.213 8.328 1.00 50.53 C ATOM 399 CD1 TYR A 27 10.663 9.177 8.462 1.00 70.14 C ATOM 400 CD2 TYR A 27 12.645 8.421 7.375 1.00 71.43 C ATOM 401 CE1 TYR A 27 10.656 10.310 7.671 1.00 72.53 C ATOM 402 CE2 TYR A 27 12.646 9.551 6.580 1.00 25.15 C ATOM 403 CZ TYR A 27 11.650 10.492 6.732 1.00 54.11 C ATOM 404 OH TYR A 27 11.647 11.620 5.943 1.00 32.31 O ATOM 0 H TYR A 27 11.058 5.030 10.587 1.00 0.31 H new ATOM 0 HA TYR A 27 9.729 6.308 8.526 1.00 73.35 H new ATOM 0 HB2 TYR A 27 11.377 7.253 10.211 1.00 63.01 H new ATOM 0 HB3 TYR A 27 12.672 6.577 9.242 1.00 63.01 H new ATOM 0 HD1 TYR A 27 9.884 9.038 9.197 1.00 70.14 H new ATOM 0 HD2 TYR A 27 13.427 7.686 7.254 1.00 71.43 H new ATOM 0 HE1 TYR A 27 9.877 11.049 7.787 1.00 72.53 H new ATOM 0 HE2 TYR A 27 13.423 9.696 5.844 1.00 25.15 H new ATOM 0 HH TYR A 27 12.391 12.203 6.203 1.00 32.31 H new ATOM 414 N PHE A 28 12.276 4.488 7.471 1.00 23.14 N ATOM 415 CA PHE A 28 12.867 3.872 6.289 1.00 52.13 C ATOM 416 C PHE A 28 11.805 3.149 5.465 1.00 43.35 C ATOM 417 O PHE A 28 11.756 3.283 4.241 1.00 22.45 O ATOM 418 CB PHE A 28 13.969 2.891 6.695 1.00 53.23 C ATOM 419 CG PHE A 28 14.477 2.055 5.555 1.00 0.40 C ATOM 420 CD1 PHE A 28 13.870 0.851 5.237 1.00 1.21 C ATOM 421 CD2 PHE A 28 15.562 2.474 4.802 1.00 63.21 C ATOM 422 CE1 PHE A 28 14.335 0.080 4.189 1.00 62.34 C ATOM 423 CE2 PHE A 28 16.031 1.707 3.752 1.00 24.12 C ATOM 424 CZ PHE A 28 15.418 0.508 3.446 1.00 70.10 C ATOM 0 H PHE A 28 12.732 4.238 8.349 1.00 23.14 H new ATOM 0 HA PHE A 28 13.302 4.662 5.677 1.00 52.13 H new ATOM 0 HB2 PHE A 28 14.801 3.449 7.125 1.00 53.23 H new ATOM 0 HB3 PHE A 28 13.589 2.233 7.476 1.00 53.23 H new ATOM 0 HD1 PHE A 28 13.023 0.511 5.815 1.00 1.21 H new ATOM 0 HD2 PHE A 28 16.047 3.410 5.038 1.00 63.21 H new ATOM 0 HE1 PHE A 28 13.852 -0.856 3.951 1.00 62.34 H new ATOM 0 HE2 PHE A 28 16.876 2.045 3.171 1.00 24.12 H new ATOM 0 HZ PHE A 28 15.785 -0.094 2.628 1.00 70.10 H new ATOM 434 N TYR A 29 10.958 2.384 6.143 1.00 23.41 N ATOM 435 CA TYR A 29 9.899 1.637 5.475 1.00 63.24 C ATOM 436 C TYR A 29 8.764 2.563 5.051 1.00 54.03 C ATOM 437 O TYR A 29 8.002 2.250 4.136 1.00 0.03 O ATOM 438 CB TYR A 29 9.361 0.540 6.395 1.00 62.33 C ATOM 439 CG TYR A 29 8.674 -0.586 5.656 1.00 35.44 C ATOM 440 CD1 TYR A 29 7.372 -0.446 5.191 1.00 42.24 C ATOM 441 CD2 TYR A 29 9.326 -1.791 5.424 1.00 70.02 C ATOM 442 CE1 TYR A 29 6.740 -1.472 4.516 1.00 30.44 C ATOM 443 CE2 TYR A 29 8.702 -2.823 4.749 1.00 1.41 C ATOM 444 CZ TYR A 29 7.409 -2.659 4.298 1.00 40.31 C ATOM 445 OH TYR A 29 6.783 -3.683 3.625 1.00 23.23 O ATOM 0 H TYR A 29 10.984 2.265 7.156 1.00 23.41 H new ATOM 0 HA TYR A 29 10.322 1.177 4.582 1.00 63.24 H new ATOM 0 HB2 TYR A 29 10.185 0.131 6.979 1.00 62.33 H new ATOM 0 HB3 TYR A 29 8.658 0.982 7.101 1.00 62.33 H new ATOM 0 HD1 TYR A 29 6.845 0.481 5.360 1.00 42.24 H new ATOM 0 HD2 TYR A 29 10.338 -1.923 5.777 1.00 70.02 H new ATOM 0 HE1 TYR A 29 5.728 -1.346 4.161 1.00 30.44 H new ATOM 0 HE2 TYR A 29 9.224 -3.753 4.576 1.00 1.41 H new ATOM 0 HH TYR A 29 7.391 -4.448 3.554 1.00 23.23 H new ATOM 455 N GLU A 30 8.658 3.705 5.723 1.00 40.23 N ATOM 456 CA GLU A 30 7.616 4.678 5.416 1.00 35.42 C ATOM 457 C GLU A 30 7.934 5.428 4.126 1.00 73.20 C ATOM 458 O GLU A 30 7.121 5.468 3.201 1.00 4.24 O ATOM 459 CB GLU A 30 7.457 5.670 6.570 1.00 22.32 C ATOM 460 CG GLU A 30 6.315 6.653 6.375 1.00 22.13 C ATOM 461 CD GLU A 30 6.464 7.897 7.230 1.00 31.40 C ATOM 462 OE1 GLU A 30 7.422 7.956 8.029 1.00 64.34 O ATOM 463 OE2 GLU A 30 5.622 8.810 7.101 1.00 44.02 O ATOM 0 H GLU A 30 9.281 3.979 6.483 1.00 40.23 H new ATOM 0 HA GLU A 30 6.679 4.137 5.280 1.00 35.42 H new ATOM 0 HB2 GLU A 30 7.294 5.116 7.494 1.00 22.32 H new ATOM 0 HB3 GLU A 30 8.387 6.226 6.691 1.00 22.32 H new ATOM 0 HG2 GLU A 30 6.265 6.942 5.325 1.00 22.13 H new ATOM 0 HG3 GLU A 30 5.372 6.162 6.616 1.00 22.13 H new ATOM 470 N CYS A 31 9.121 6.021 4.071 1.00 2.42 N ATOM 471 CA CYS A 31 9.548 6.772 2.896 1.00 23.44 C ATOM 472 C CYS A 31 9.649 5.861 1.676 1.00 33.42 C ATOM 473 O CYS A 31 9.486 6.306 0.540 1.00 43.22 O ATOM 474 CB CYS A 31 10.898 7.443 3.157 1.00 12.53 C ATOM 475 SG CYS A 31 12.205 6.299 3.704 1.00 30.34 S ATOM 0 H CYS A 31 9.805 5.996 4.827 1.00 2.42 H new ATOM 0 HA CYS A 31 8.801 7.539 2.695 1.00 23.44 H new ATOM 0 HB2 CYS A 31 11.226 7.942 2.245 1.00 12.53 H new ATOM 0 HB3 CYS A 31 10.767 8.216 3.914 1.00 12.53 H new ATOM 480 N CYS A 32 9.917 4.582 1.920 1.00 41.22 N ATOM 481 CA CYS A 32 10.040 3.607 0.843 1.00 54.43 C ATOM 482 C CYS A 32 8.734 3.494 0.061 1.00 61.03 C ATOM 483 O CYS A 32 8.727 3.089 -1.102 1.00 75.23 O ATOM 484 CB CYS A 32 10.430 2.240 1.407 1.00 74.45 C ATOM 485 SG CYS A 32 12.227 1.951 1.481 1.00 12.33 S ATOM 0 H CYS A 32 10.053 4.197 2.855 1.00 41.22 H new ATOM 0 HA CYS A 32 10.821 3.948 0.164 1.00 54.43 H new ATOM 0 HB2 CYS A 32 10.015 2.141 2.410 1.00 74.45 H new ATOM 0 HB3 CYS A 32 9.973 1.463 0.795 1.00 74.45 H new ATOM 490 N THR A 33 7.630 3.855 0.707 1.00 10.03 N ATOM 491 CA THR A 33 6.319 3.793 0.074 1.00 12.31 C ATOM 492 C THR A 33 5.547 5.091 0.281 1.00 13.32 C ATOM 493 O THR A 33 4.322 5.123 0.159 1.00 62.41 O ATOM 494 CB THR A 33 5.485 2.620 0.622 1.00 12.14 C ATOM 495 OG1 THR A 33 5.139 2.862 1.991 1.00 65.11 O ATOM 496 CG2 THR A 33 6.253 1.312 0.512 1.00 71.25 C ATOM 0 H THR A 33 7.618 4.194 1.669 1.00 10.03 H new ATOM 0 HA THR A 33 6.490 3.641 -0.992 1.00 12.31 H new ATOM 0 HB THR A 33 4.576 2.540 0.026 1.00 12.14 H new ATOM 0 HG1 THR A 33 4.607 2.112 2.331 1.00 65.11 H new ATOM 0 HG21 THR A 33 5.644 0.498 0.905 1.00 71.25 H new ATOM 0 HG22 THR A 33 6.489 1.116 -0.534 1.00 71.25 H new ATOM 0 HG23 THR A 33 7.177 1.383 1.086 1.00 71.25 H new ATOM 504 N SER A 34 6.270 6.161 0.595 1.00 42.33 N ATOM 505 CA SER A 34 5.652 7.462 0.822 1.00 40.43 C ATOM 506 C SER A 34 6.396 8.557 0.063 1.00 53.13 C ATOM 507 O SER A 34 7.470 8.994 0.476 1.00 41.04 O ATOM 508 CB SER A 34 5.631 7.787 2.317 1.00 61.33 C ATOM 509 OG SER A 34 4.982 9.022 2.561 1.00 12.35 O ATOM 0 H SER A 34 7.285 6.153 0.698 1.00 42.33 H new ATOM 0 HA SER A 34 4.628 7.419 0.452 1.00 40.43 H new ATOM 0 HB2 SER A 34 5.120 6.991 2.858 1.00 61.33 H new ATOM 0 HB3 SER A 34 6.651 7.827 2.698 1.00 61.33 H new ATOM 0 HG SER A 34 5.285 9.387 3.418 1.00 12.35 H new ATOM 515 N ASP A 35 5.816 8.995 -1.049 1.00 51.43 N ATOM 516 CA ASP A 35 6.422 10.040 -1.867 1.00 32.20 C ATOM 517 C ASP A 35 6.458 11.366 -1.115 1.00 4.45 C ATOM 518 O ASP A 35 7.389 12.156 -1.273 1.00 65.20 O ATOM 519 CB ASP A 35 5.650 10.204 -3.177 1.00 60.42 C ATOM 520 CG ASP A 35 4.231 10.688 -2.956 1.00 75.14 C ATOM 521 OD1 ASP A 35 3.361 9.851 -2.634 1.00 2.13 O ATOM 522 OD2 ASP A 35 3.989 11.904 -3.105 1.00 60.23 O ATOM 0 H ASP A 35 4.927 8.643 -1.405 1.00 51.43 H new ATOM 0 HA ASP A 35 7.446 9.742 -2.092 1.00 32.20 H new ATOM 0 HB2 ASP A 35 6.176 10.911 -3.819 1.00 60.42 H new ATOM 0 HB3 ASP A 35 5.627 9.250 -3.704 1.00 60.42 H new ATOM 527 N SER A 36 5.439 11.605 -0.296 1.00 55.12 N ATOM 528 CA SER A 36 5.351 12.838 0.477 1.00 4.21 C ATOM 529 C SER A 36 6.424 12.876 1.561 1.00 10.35 C ATOM 530 O SER A 36 7.140 13.868 1.710 1.00 74.42 O ATOM 531 CB SER A 36 3.965 12.971 1.110 1.00 0.23 C ATOM 532 OG SER A 36 3.755 14.281 1.608 1.00 42.31 O ATOM 0 H SER A 36 4.662 10.960 -0.151 1.00 55.12 H new ATOM 0 HA SER A 36 5.514 13.676 -0.201 1.00 4.21 H new ATOM 0 HB2 SER A 36 3.200 12.733 0.371 1.00 0.23 H new ATOM 0 HB3 SER A 36 3.861 12.250 1.920 1.00 0.23 H new ATOM 0 HG SER A 36 2.861 14.340 2.006 1.00 42.31 H new ATOM 538 N THR A 37 6.530 11.789 2.319 1.00 70.22 N ATOM 539 CA THR A 37 7.513 11.697 3.391 1.00 63.45 C ATOM 540 C THR A 37 8.930 11.862 2.853 1.00 50.13 C ATOM 541 O THR A 37 9.833 12.284 3.575 1.00 45.44 O ATOM 542 CB THR A 37 7.412 10.350 4.132 1.00 52.12 C ATOM 543 OG1 THR A 37 6.111 10.207 4.712 1.00 14.43 O ATOM 544 CG2 THR A 37 8.471 10.249 5.219 1.00 44.54 C ATOM 0 H THR A 37 5.946 10.960 2.210 1.00 70.22 H new ATOM 0 HA THR A 37 7.295 12.505 4.089 1.00 63.45 H new ATOM 0 HB THR A 37 7.578 9.550 3.410 1.00 52.12 H new ATOM 0 HG1 THR A 37 6.190 9.782 5.591 1.00 14.43 H new ATOM 0 HG21 THR A 37 8.380 9.290 5.728 1.00 44.54 H new ATOM 0 HG22 THR A 37 9.461 10.329 4.771 1.00 44.54 H new ATOM 0 HG23 THR A 37 8.332 11.056 5.938 1.00 44.54 H new ATOM 552 N PHE A 38 9.118 11.527 1.580 1.00 13.44 N ATOM 553 CA PHE A 38 10.426 11.639 0.946 1.00 72.14 C ATOM 554 C PHE A 38 10.856 13.099 0.839 1.00 53.05 C ATOM 555 O PHE A 38 12.041 13.418 0.934 1.00 10.23 O ATOM 556 CB PHE A 38 10.398 11.001 -0.445 1.00 34.43 C ATOM 557 CG PHE A 38 11.758 10.627 -0.960 1.00 71.15 C ATOM 558 CD1 PHE A 38 12.515 9.660 -0.319 1.00 71.21 C ATOM 559 CD2 PHE A 38 12.280 11.243 -2.086 1.00 53.24 C ATOM 560 CE1 PHE A 38 13.767 9.313 -0.791 1.00 51.23 C ATOM 561 CE2 PHE A 38 13.531 10.901 -2.563 1.00 72.54 C ATOM 562 CZ PHE A 38 14.276 9.935 -1.914 1.00 52.34 C ATOM 0 H PHE A 38 8.381 11.176 0.968 1.00 13.44 H new ATOM 0 HA PHE A 38 11.149 11.110 1.567 1.00 72.14 H new ATOM 0 HB2 PHE A 38 9.772 10.109 -0.414 1.00 34.43 H new ATOM 0 HB3 PHE A 38 9.931 11.694 -1.145 1.00 34.43 H new ATOM 0 HD1 PHE A 38 12.122 9.171 0.560 1.00 71.21 H new ATOM 0 HD2 PHE A 38 11.702 11.999 -2.597 1.00 53.24 H new ATOM 0 HE1 PHE A 38 14.346 8.557 -0.282 1.00 51.23 H new ATOM 0 HE2 PHE A 38 13.926 11.388 -3.442 1.00 72.54 H new ATOM 0 HZ PHE A 38 15.254 9.667 -2.284 1.00 52.34 H new ATOM 572 N LYS A 39 9.884 13.983 0.639 1.00 74.55 N ATOM 573 CA LYS A 39 10.159 15.409 0.519 1.00 54.43 C ATOM 574 C LYS A 39 10.941 15.916 1.726 1.00 64.11 C ATOM 575 O LYS A 39 12.004 16.521 1.581 1.00 71.21 O ATOM 576 CB LYS A 39 8.851 16.192 0.381 1.00 72.03 C ATOM 577 CG LYS A 39 8.191 16.039 -0.979 1.00 2.21 C ATOM 578 CD LYS A 39 7.111 17.086 -1.195 1.00 72.44 C ATOM 579 CE LYS A 39 7.709 18.444 -1.527 1.00 2.23 C ATOM 580 NZ LYS A 39 8.431 18.430 -2.829 1.00 74.23 N ATOM 0 H LYS A 39 8.898 13.736 0.557 1.00 74.55 H new ATOM 0 HA LYS A 39 10.764 15.562 -0.375 1.00 54.43 H new ATOM 0 HB2 LYS A 39 8.156 15.860 1.152 1.00 72.03 H new ATOM 0 HB3 LYS A 39 9.049 17.248 0.563 1.00 72.03 H new ATOM 0 HG2 LYS A 39 8.944 16.125 -1.762 1.00 2.21 H new ATOM 0 HG3 LYS A 39 7.756 15.043 -1.063 1.00 2.21 H new ATOM 0 HD2 LYS A 39 6.453 16.770 -2.004 1.00 72.44 H new ATOM 0 HD3 LYS A 39 6.497 17.167 -0.298 1.00 72.44 H new ATOM 0 HE2 LYS A 39 6.916 19.191 -1.560 1.00 2.23 H new ATOM 0 HE3 LYS A 39 8.396 18.742 -0.734 1.00 2.23 H new ATOM 0 HZ1 LYS A 39 8.497 19.399 -3.200 1.00 74.23 H new ATOM 0 HZ2 LYS A 39 9.388 18.046 -2.691 1.00 74.23 H new ATOM 0 HZ3 LYS A 39 7.913 17.835 -3.507 1.00 74.23 H new ATOM 594 N LYS A 40 10.411 15.664 2.918 1.00 74.14 N ATOM 595 CA LYS A 40 11.060 16.091 4.151 1.00 2.50 C ATOM 596 C LYS A 40 12.479 15.538 4.239 1.00 72.11 C ATOM 597 O LYS A 40 13.390 16.210 4.724 1.00 54.24 O ATOM 598 CB LYS A 40 10.247 15.635 5.365 1.00 42.14 C ATOM 599 CG LYS A 40 9.122 16.586 5.735 1.00 21.33 C ATOM 600 CD LYS A 40 8.064 16.649 4.647 1.00 71.23 C ATOM 601 CE LYS A 40 6.933 17.594 5.023 1.00 43.34 C ATOM 602 NZ LYS A 40 6.209 17.137 6.241 1.00 65.21 N ATOM 0 H LYS A 40 9.532 15.165 3.056 1.00 74.14 H new ATOM 0 HA LYS A 40 11.113 17.180 4.146 1.00 2.50 H new ATOM 0 HB2 LYS A 40 9.827 14.650 5.161 1.00 42.14 H new ATOM 0 HB3 LYS A 40 10.915 15.526 6.219 1.00 42.14 H new ATOM 0 HG2 LYS A 40 8.664 16.263 6.670 1.00 21.33 H new ATOM 0 HG3 LYS A 40 9.529 17.583 5.906 1.00 21.33 H new ATOM 0 HD2 LYS A 40 8.520 16.979 3.713 1.00 71.23 H new ATOM 0 HD3 LYS A 40 7.662 15.651 4.470 1.00 71.23 H new ATOM 0 HE2 LYS A 40 7.336 18.592 5.193 1.00 43.34 H new ATOM 0 HE3 LYS A 40 6.232 17.671 4.192 1.00 43.34 H new ATOM 0 HZ1 LYS A 40 5.323 17.672 6.339 1.00 65.21 H new ATOM 0 HZ2 LYS A 40 5.994 16.123 6.157 1.00 65.21 H new ATOM 0 HZ3 LYS A 40 6.804 17.296 7.079 1.00 65.21 H new ATOM 616 N CYS A 41 12.660 14.309 3.766 1.00 0.42 N ATOM 617 CA CYS A 41 13.968 13.665 3.790 1.00 13.41 C ATOM 618 C CYS A 41 14.911 14.311 2.779 1.00 75.24 C ATOM 619 O CYS A 41 16.109 14.438 3.026 1.00 22.35 O ATOM 620 CB CYS A 41 13.829 12.171 3.493 1.00 20.12 C ATOM 621 SG CYS A 41 15.416 11.310 3.253 1.00 5.10 S ATOM 0 H CYS A 41 11.917 13.739 3.361 1.00 0.42 H new ATOM 0 HA CYS A 41 14.390 13.793 4.787 1.00 13.41 H new ATOM 0 HB2 CYS A 41 13.291 11.697 4.314 1.00 20.12 H new ATOM 0 HB3 CYS A 41 13.220 12.045 2.598 1.00 20.12 H new ATOM 626 N GLN A 42 14.359 14.716 1.639 1.00 2.32 N ATOM 627 CA GLN A 42 15.151 15.348 0.590 1.00 0.04 C ATOM 628 C GLN A 42 15.838 16.606 1.110 1.00 2.43 C ATOM 629 O GLN A 42 16.946 16.939 0.690 1.00 45.02 O ATOM 630 CB GLN A 42 14.265 15.694 -0.608 1.00 5.31 C ATOM 631 CG GLN A 42 13.943 14.500 -1.491 1.00 62.05 C ATOM 632 CD GLN A 42 15.185 13.759 -1.947 1.00 32.24 C ATOM 633 OE1 GLN A 42 15.562 12.724 -1.205 1.00 14.32 O flip ATOM 634 NE2 GLN A 42 15.799 14.112 -2.954 1.00 21.01 N flip ATOM 0 H GLN A 42 13.368 14.618 1.419 1.00 2.32 H new ATOM 0 HA GLN A 42 15.919 14.642 0.273 1.00 0.04 H new ATOM 0 HB2 GLN A 42 13.334 16.130 -0.247 1.00 5.31 H new ATOM 0 HB3 GLN A 42 14.762 16.456 -1.209 1.00 5.31 H new ATOM 0 HG2 GLN A 42 13.295 13.814 -0.946 1.00 62.05 H new ATOM 0 HG3 GLN A 42 13.386 14.839 -2.364 1.00 62.05 H new ATOM 0 HE21 GLN A 42 15.474 14.913 -3.495 1.00 21.01 H new ATOM 0 HE22 GLN A 42 16.633 13.603 -3.248 1.00 21.01 H new ATOM 643 N ASP A 43 15.173 17.302 2.026 1.00 24.11 N ATOM 644 CA ASP A 43 15.720 18.524 2.604 1.00 25.23 C ATOM 645 C ASP A 43 16.891 18.210 3.531 1.00 71.11 C ATOM 646 O ASP A 43 17.906 18.908 3.525 1.00 71.20 O ATOM 647 CB ASP A 43 14.635 19.281 3.372 1.00 62.25 C ATOM 648 CG ASP A 43 15.085 20.665 3.797 1.00 23.51 C ATOM 649 OD1 ASP A 43 15.308 21.515 2.910 1.00 13.41 O ATOM 650 OD2 ASP A 43 15.214 20.897 5.017 1.00 22.10 O ATOM 0 H ASP A 43 14.254 17.041 2.384 1.00 24.11 H new ATOM 0 HA ASP A 43 16.082 19.151 1.789 1.00 25.23 H new ATOM 0 HB2 ASP A 43 13.745 19.367 2.748 1.00 62.25 H new ATOM 0 HB3 ASP A 43 14.351 18.707 4.254 1.00 62.25 H new ATOM 655 N LEU A 44 16.742 17.157 4.327 1.00 65.20 N ATOM 656 CA LEU A 44 17.787 16.750 5.261 1.00 51.42 C ATOM 657 C LEU A 44 19.101 16.493 4.530 1.00 11.30 C ATOM 658 O LEU A 44 20.145 17.034 4.898 1.00 14.11 O ATOM 659 CB LEU A 44 17.358 15.494 6.021 1.00 64.24 C ATOM 660 CG LEU A 44 16.007 15.568 6.733 1.00 4.30 C ATOM 661 CD1 LEU A 44 15.762 14.306 7.544 1.00 34.25 C ATOM 662 CD2 LEU A 44 15.942 16.799 7.625 1.00 1.24 C ATOM 0 H LEU A 44 15.908 16.570 4.345 1.00 65.20 H new ATOM 0 HA LEU A 44 17.941 17.562 5.972 1.00 51.42 H new ATOM 0 HB2 LEU A 44 17.331 14.661 5.319 1.00 64.24 H new ATOM 0 HB3 LEU A 44 18.124 15.262 6.761 1.00 64.24 H new ATOM 0 HG LEU A 44 15.224 15.648 5.979 1.00 4.30 H new ATOM 0 HD11 LEU A 44 14.796 14.377 8.044 1.00 34.25 H new ATOM 0 HD12 LEU A 44 15.765 13.441 6.881 1.00 34.25 H new ATOM 0 HD13 LEU A 44 16.549 14.194 8.290 1.00 34.25 H new ATOM 0 HD21 LEU A 44 14.974 16.836 8.124 1.00 1.24 H new ATOM 0 HD22 LEU A 44 16.734 16.749 8.372 1.00 1.24 H new ATOM 0 HD23 LEU A 44 16.072 17.695 7.018 1.00 1.24 H new ATOM 674 N LEU A 45 19.042 15.666 3.492 1.00 43.50 N ATOM 675 CA LEU A 45 20.227 15.339 2.707 1.00 45.01 C ATOM 676 C LEU A 45 20.694 16.544 1.896 1.00 13.13 C ATOM 677 O LEU A 45 21.873 16.661 1.560 1.00 74.22 O ATOM 678 CB LEU A 45 19.936 14.164 1.773 1.00 73.54 C ATOM 679 CG LEU A 45 19.497 12.863 2.447 1.00 41.12 C ATOM 680 CD1 LEU A 45 19.180 11.802 1.405 1.00 64.15 C ATOM 681 CD2 LEU A 45 20.573 12.369 3.404 1.00 55.44 C ATOM 0 H LEU A 45 18.187 15.210 3.175 1.00 43.50 H new ATOM 0 HA LEU A 45 21.023 15.059 3.397 1.00 45.01 H new ATOM 0 HB2 LEU A 45 19.158 14.467 1.072 1.00 73.54 H new ATOM 0 HB3 LEU A 45 20.832 13.961 1.187 1.00 73.54 H new ATOM 0 HG LEU A 45 18.591 13.061 3.020 1.00 41.12 H new ATOM 0 HD11 LEU A 45 18.870 10.884 1.904 1.00 64.15 H new ATOM 0 HD12 LEU A 45 18.375 12.155 0.760 1.00 64.15 H new ATOM 0 HD13 LEU A 45 20.068 11.606 0.804 1.00 64.15 H new ATOM 0 HD21 LEU A 45 20.244 11.443 3.875 1.00 55.44 H new ATOM 0 HD22 LEU A 45 21.495 12.188 2.852 1.00 55.44 H new ATOM 0 HD23 LEU A 45 20.751 13.122 4.171 1.00 55.44 H new ATOM 693 N HIS A 46 19.761 17.440 1.587 1.00 22.42 N ATOM 694 CA HIS A 46 20.077 18.638 0.818 1.00 3.13 C ATOM 695 C HIS A 46 20.906 19.614 1.649 1.00 70.43 C ATOM 696 O HIS A 46 21.512 20.541 1.112 1.00 50.43 O ATOM 697 CB HIS A 46 18.793 19.318 0.343 1.00 50.10 C ATOM 698 CG HIS A 46 19.035 20.529 -0.505 1.00 73.42 C ATOM 699 ND1 HIS A 46 20.057 20.610 -1.427 1.00 23.13 N ATOM 700 CD2 HIS A 46 18.378 21.710 -0.569 1.00 10.51 C ATOM 701 CE1 HIS A 46 20.020 21.790 -2.019 1.00 42.02 C ATOM 702 NE2 HIS A 46 19.010 22.477 -1.517 1.00 70.10 N ATOM 0 H HIS A 46 18.781 17.359 1.857 1.00 22.42 H new ATOM 0 HA HIS A 46 20.663 18.338 -0.051 1.00 3.13 H new ATOM 0 HB2 HIS A 46 18.200 18.600 -0.224 1.00 50.10 H new ATOM 0 HB3 HIS A 46 18.201 19.605 1.212 1.00 50.10 H new ATOM 0 HD2 HIS A 46 17.517 21.996 0.016 1.00 10.51 H new ATOM 0 HE1 HIS A 46 20.700 22.135 -2.784 1.00 42.02 H new ATOM 0 HE2 HIS A 46 18.743 23.423 -1.789 1.00 70.10 H new TER 710 HIS A 46