USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 271 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 6 CYS SG : rot 86:sc= 0.0633 USER MOD Set 1.2: A 9 CYS SG : rot -91:sc= 2.14 USER MOD Set 1.3: A 26 CYS SG : rot -145:sc= -0.389 USER MOD Set 1.4: A 29 CYS SG : rot 150:sc= -0.732! USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 134:sc= 0.0129 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot -150:sc= -0.296 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot -46:sc= 1.1 USER MOD Single : A 32 SER OG : rot 180:sc= 0.00633 USER MOD Single : A 33 LYS NZ :NH3+ -144:sc= 1.31 (180deg=1.01) USER MOD Single : A 38 LYS NZ :NH3+ -161:sc= 0.27 (180deg=-0.325) USER MOD Single : A 39 GLN :FLIP amide:sc= 0.923 F(o=-0.08,f=0.92) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 6.587 2.455 -3.746 1.00 1.00 N ATOM 2 CA MET A 1 5.811 1.415 -3.094 1.00 1.00 C ATOM 3 C MET A 1 5.638 1.713 -1.603 1.00 1.00 C ATOM 4 O MET A 1 6.570 2.173 -0.946 1.00 1.00 O ATOM 5 CB MET A 1 6.515 0.068 -3.267 1.00 1.00 C ATOM 6 CG MET A 1 6.100 -0.603 -4.578 1.00 1.00 C ATOM 7 SD MET A 1 7.337 -1.791 -5.073 1.00 1.00 S ATOM 8 CE MET A 1 6.478 -3.310 -4.691 1.00 1.00 C ATOM 0 H1 MET A 1 7.308 2.019 -4.355 1.00 1.00 H new ATOM 0 H2 MET A 1 5.957 3.047 -4.324 1.00 1.00 H new ATOM 0 H3 MET A 1 7.052 3.044 -3.026 1.00 1.00 H new ATOM 0 HA MET A 1 4.824 1.381 -3.556 1.00 1.00 H new ATOM 0 HB2 MET A 1 7.595 0.214 -3.255 1.00 1.00 H new ATOM 0 HB3 MET A 1 6.272 -0.584 -2.428 1.00 1.00 H new ATOM 0 HG2 MET A 1 5.137 -1.098 -4.454 1.00 1.00 H new ATOM 0 HG3 MET A 1 5.974 0.149 -5.357 1.00 1.00 H new ATOM 0 HE1 MET A 1 7.113 -4.160 -4.941 1.00 1.00 H new ATOM 0 HE2 MET A 1 6.240 -3.336 -3.628 1.00 1.00 H new ATOM 0 HE3 MET A 1 5.556 -3.363 -5.271 1.00 1.00 H new ATOM 18 N ASP A 2 4.438 1.439 -1.112 1.00 1.00 N ATOM 19 CA ASP A 2 4.131 1.671 0.289 1.00 1.00 C ATOM 20 C ASP A 2 4.228 3.169 0.585 1.00 1.00 C ATOM 21 O ASP A 2 5.174 3.831 0.160 1.00 1.00 O ATOM 22 CB ASP A 2 5.124 0.945 1.199 1.00 1.00 C ATOM 23 CG ASP A 2 4.576 -0.310 1.881 1.00 1.00 C ATOM 24 OD1 ASP A 2 3.597 -0.914 1.418 1.00 1.00 O ATOM 25 OD2 ASP A 2 5.207 -0.670 2.946 1.00 1.00 O ATOM 0 H ASP A 2 3.667 1.058 -1.660 1.00 1.00 H new ATOM 0 HA ASP A 2 3.126 1.296 0.481 1.00 1.00 H new ATOM 0 HB2 ASP A 2 5.998 0.668 0.610 1.00 1.00 H new ATOM 0 HB3 ASP A 2 5.464 1.639 1.968 1.00 1.00 H new ATOM 31 N ILE A 3 3.235 3.661 1.313 1.00 1.00 N ATOM 32 CA ILE A 3 3.196 5.070 1.671 1.00 1.00 C ATOM 33 C ILE A 3 2.749 5.208 3.127 1.00 1.00 C ATOM 34 O ILE A 3 1.865 4.502 3.608 1.00 1.00 O ATOM 35 CB ILE A 3 2.327 5.849 0.682 1.00 1.00 C ATOM 36 CG1 ILE A 3 3.011 5.958 -0.682 1.00 1.00 C ATOM 37 CG2 ILE A 3 1.953 7.222 1.246 1.00 1.00 C ATOM 38 CD1 ILE A 3 1.980 5.985 -1.812 1.00 1.00 C ATOM 0 H ILE A 3 2.452 3.110 1.664 1.00 1.00 H new ATOM 0 HA ILE A 3 4.190 5.511 1.600 1.00 1.00 H new ATOM 0 HB ILE A 3 1.399 5.297 0.534 1.00 1.00 H new ATOM 0 HG12 ILE A 3 3.618 6.863 -0.717 1.00 1.00 H new ATOM 0 HG13 ILE A 3 3.687 5.115 -0.822 1.00 1.00 H new ATOM 0 HG21 ILE A 3 1.335 7.756 0.524 1.00 1.00 H new ATOM 0 HG22 ILE A 3 1.397 7.095 2.175 1.00 1.00 H new ATOM 0 HG23 ILE A 3 2.860 7.794 1.441 1.00 1.00 H new ATOM 0 HD11 ILE A 3 2.493 6.063 -2.771 1.00 1.00 H new ATOM 0 HD12 ILE A 3 1.391 5.068 -1.789 1.00 1.00 H new ATOM 0 HD13 ILE A 3 1.321 6.843 -1.682 1.00 1.00 H new ATOM 50 N TYR A 4 3.387 6.149 3.826 1.00 1.00 N ATOM 51 CA TYR A 4 3.080 6.404 5.219 1.00 1.00 C ATOM 52 C TYR A 4 2.546 7.821 5.379 1.00 1.00 C ATOM 53 O TYR A 4 3.346 8.748 5.497 1.00 1.00 O ATOM 54 CB TYR A 4 4.337 6.202 6.060 1.00 1.00 C ATOM 55 CG TYR A 4 4.598 4.757 6.416 1.00 1.00 C ATOM 56 CD1 TYR A 4 3.790 4.113 7.360 1.00 1.00 C ATOM 57 CD2 TYR A 4 5.647 4.064 5.802 1.00 1.00 C ATOM 58 CE1 TYR A 4 4.031 2.774 7.690 1.00 1.00 C ATOM 59 CE2 TYR A 4 5.888 2.725 6.131 1.00 1.00 C ATOM 60 CZ TYR A 4 5.080 2.080 7.075 1.00 1.00 C ATOM 61 OH TYR A 4 5.315 0.775 7.396 1.00 1.00 O ATOM 0 H TYR A 4 4.120 6.744 3.441 1.00 1.00 H new ATOM 0 HA TYR A 4 2.314 5.708 5.560 1.00 1.00 H new ATOM 0 HB2 TYR A 4 5.196 6.595 5.516 1.00 1.00 H new ATOM 0 HB3 TYR A 4 4.248 6.784 6.978 1.00 1.00 H new ATOM 0 HD1 TYR A 4 2.981 4.649 7.834 1.00 1.00 H new ATOM 0 HD2 TYR A 4 6.271 4.562 5.074 1.00 1.00 H new ATOM 0 HE1 TYR A 4 3.408 2.277 8.419 1.00 1.00 H new ATOM 0 HE2 TYR A 4 6.697 2.190 5.657 1.00 1.00 H new ATOM 0 HH TYR A 4 6.078 0.443 6.878 1.00 1.00 H new ATOM 71 N VAL A 5 1.229 7.962 5.380 1.00 1.00 N ATOM 72 CA VAL A 5 0.617 9.271 5.527 1.00 1.00 C ATOM 73 C VAL A 5 0.298 9.518 7.004 1.00 1.00 C ATOM 74 O VAL A 5 -0.442 8.752 7.618 1.00 1.00 O ATOM 75 CB VAL A 5 -0.614 9.378 4.624 1.00 1.00 C ATOM 76 CG1 VAL A 5 -1.318 10.723 4.813 1.00 1.00 C ATOM 77 CG2 VAL A 5 -0.238 9.156 3.158 1.00 1.00 C ATOM 0 H VAL A 5 0.569 7.191 5.281 1.00 1.00 H new ATOM 0 HA VAL A 5 1.307 10.052 5.208 1.00 1.00 H new ATOM 0 HB VAL A 5 -1.312 8.592 4.914 1.00 1.00 H new ATOM 0 HG11 VAL A 5 -2.189 10.773 4.160 1.00 1.00 H new ATOM 0 HG12 VAL A 5 -1.636 10.824 5.851 1.00 1.00 H new ATOM 0 HG13 VAL A 5 -0.631 11.532 4.564 1.00 1.00 H new ATOM 0 HG21 VAL A 5 -1.130 9.237 2.537 1.00 1.00 H new ATOM 0 HG22 VAL A 5 0.488 9.909 2.850 1.00 1.00 H new ATOM 0 HG23 VAL A 5 0.197 8.163 3.040 1.00 1.00 H new ATOM 87 N CYS A 6 0.872 10.590 7.529 1.00 1.00 N ATOM 88 CA CYS A 6 0.659 10.948 8.921 1.00 1.00 C ATOM 89 C CYS A 6 -0.847 11.079 9.157 1.00 1.00 C ATOM 90 O CYS A 6 -1.599 11.391 8.236 1.00 1.00 O ATOM 91 CB CYS A 6 1.409 12.225 9.298 1.00 1.00 C ATOM 92 SG CYS A 6 1.462 12.583 11.092 1.00 1.00 S ATOM 0 H CYS A 6 1.485 11.223 7.015 1.00 1.00 H new ATOM 0 HA CYS A 6 1.061 10.167 9.566 1.00 1.00 H new ATOM 0 HB2 CYS A 6 2.431 12.153 8.926 1.00 1.00 H new ATOM 0 HB3 CYS A 6 0.943 13.068 8.787 1.00 1.00 H new ATOM 0 HG CYS A 6 2.462 11.952 11.631 1.00 1.00 H new ATOM 97 N THR A 7 -1.243 10.834 10.398 1.00 1.00 N ATOM 98 CA THR A 7 -2.645 10.922 10.768 1.00 1.00 C ATOM 99 C THR A 7 -2.882 12.126 11.681 1.00 1.00 C ATOM 100 O THR A 7 -3.921 12.221 12.332 1.00 1.00 O ATOM 101 CB THR A 7 -3.051 9.589 11.401 1.00 1.00 C ATOM 102 OG1 THR A 7 -2.032 9.338 12.364 1.00 1.00 O ATOM 103 CG2 THR A 7 -2.937 8.417 10.424 1.00 1.00 C ATOM 0 H THR A 7 -0.617 10.574 11.160 1.00 1.00 H new ATOM 0 HA THR A 7 -3.275 11.089 9.894 1.00 1.00 H new ATOM 0 HB THR A 7 -4.076 9.658 11.766 1.00 1.00 H new ATOM 0 HG1 THR A 7 -1.916 8.371 12.473 1.00 1.00 H new ATOM 0 HG21 THR A 7 -3.237 7.496 10.924 1.00 1.00 H new ATOM 0 HG22 THR A 7 -3.587 8.593 9.567 1.00 1.00 H new ATOM 0 HG23 THR A 7 -1.905 8.326 10.084 1.00 1.00 H new ATOM 111 N VAL A 8 -1.901 13.016 11.700 1.00 1.00 N ATOM 112 CA VAL A 8 -1.989 14.210 12.522 1.00 1.00 C ATOM 113 C VAL A 8 -2.120 15.438 11.620 1.00 1.00 C ATOM 114 O VAL A 8 -3.039 16.239 11.784 1.00 1.00 O ATOM 115 CB VAL A 8 -0.787 14.287 13.466 1.00 1.00 C ATOM 116 CG1 VAL A 8 -0.815 15.577 14.287 1.00 1.00 C ATOM 117 CG2 VAL A 8 -0.725 13.058 14.376 1.00 1.00 C ATOM 0 H VAL A 8 -1.040 12.934 11.159 1.00 1.00 H new ATOM 0 HA VAL A 8 -2.878 14.174 13.152 1.00 1.00 H new ATOM 0 HB VAL A 8 0.117 14.299 12.857 1.00 1.00 H new ATOM 0 HG11 VAL A 8 0.050 15.606 14.949 1.00 1.00 H new ATOM 0 HG12 VAL A 8 -0.787 16.436 13.616 1.00 1.00 H new ATOM 0 HG13 VAL A 8 -1.728 15.610 14.881 1.00 1.00 H new ATOM 0 HG21 VAL A 8 0.138 13.138 15.037 1.00 1.00 H new ATOM 0 HG22 VAL A 8 -1.635 13.001 14.973 1.00 1.00 H new ATOM 0 HG23 VAL A 8 -0.634 12.159 13.767 1.00 1.00 H new ATOM 127 N CYS A 9 -1.186 15.547 10.686 1.00 1.00 N ATOM 128 CA CYS A 9 -1.186 16.664 9.757 1.00 1.00 C ATOM 129 C CYS A 9 -1.558 16.136 8.370 1.00 1.00 C ATOM 130 O CYS A 9 -1.967 16.902 7.499 1.00 1.00 O ATOM 131 CB CYS A 9 0.160 17.391 9.747 1.00 1.00 C ATOM 132 SG CYS A 9 1.623 16.300 9.887 1.00 1.00 S ATOM 0 H CYS A 9 -0.425 14.881 10.553 1.00 1.00 H new ATOM 0 HA CYS A 9 -1.922 17.403 10.073 1.00 1.00 H new ATOM 0 HB2 CYS A 9 0.240 17.966 8.824 1.00 1.00 H new ATOM 0 HB3 CYS A 9 0.177 18.106 10.570 1.00 1.00 H new ATOM 0 HG CYS A 9 1.943 16.162 11.139 1.00 1.00 H new ATOM 137 N GLY A 10 -1.406 14.830 8.208 1.00 1.00 N ATOM 138 CA GLY A 10 -1.721 14.190 6.943 1.00 1.00 C ATOM 139 C GLY A 10 -0.481 14.095 6.052 1.00 1.00 C ATOM 140 O GLY A 10 -0.547 13.747 4.875 1.00 1.00 O ATOM 0 H GLY A 10 -1.068 14.197 8.933 1.00 1.00 H new ATOM 0 HA2 GLY A 10 -2.119 13.192 7.126 1.00 1.00 H new ATOM 0 HA3 GLY A 10 -2.499 14.755 6.430 1.00 1.00 H new ATOM 144 N TYR A 11 0.669 14.417 6.649 1.00 1.00 N ATOM 145 CA TYR A 11 1.933 14.380 5.941 1.00 1.00 C ATOM 146 C TYR A 11 1.981 13.161 5.033 1.00 1.00 C ATOM 147 O TYR A 11 1.250 12.204 5.283 1.00 1.00 O ATOM 148 CB TYR A 11 3.078 14.349 6.950 1.00 1.00 C ATOM 149 CG TYR A 11 4.442 14.492 6.318 1.00 1.00 C ATOM 150 CD1 TYR A 11 4.656 15.455 5.325 1.00 1.00 C ATOM 151 CD2 TYR A 11 5.493 13.662 6.727 1.00 1.00 C ATOM 152 CE1 TYR A 11 5.920 15.587 4.740 1.00 1.00 C ATOM 153 CE2 TYR A 11 6.757 13.793 6.140 1.00 1.00 C ATOM 154 CZ TYR A 11 6.971 14.757 5.147 1.00 1.00 C ATOM 155 OH TYR A 11 8.203 14.885 4.576 1.00 1.00 O ATOM 0 H TYR A 11 0.742 14.706 7.624 1.00 1.00 H new ATOM 0 HA TYR A 11 2.034 15.272 5.322 1.00 1.00 H new ATOM 0 HB2 TYR A 11 2.936 15.152 7.674 1.00 1.00 H new ATOM 0 HB3 TYR A 11 3.039 13.410 7.503 1.00 1.00 H new ATOM 0 HD1 TYR A 11 3.846 16.096 5.011 1.00 1.00 H new ATOM 0 HD2 TYR A 11 5.328 12.921 7.495 1.00 1.00 H new ATOM 0 HE1 TYR A 11 6.085 16.330 3.974 1.00 1.00 H new ATOM 0 HE2 TYR A 11 7.567 13.151 6.453 1.00 1.00 H new ATOM 0 HH TYR A 11 8.817 14.233 4.974 1.00 1.00 H new ATOM 165 N GLU A 12 2.824 13.214 4.012 1.00 1.00 N ATOM 166 CA GLU A 12 2.947 12.102 3.085 1.00 1.00 C ATOM 167 C GLU A 12 4.413 11.691 2.941 1.00 1.00 C ATOM 168 O GLU A 12 5.248 12.422 2.413 1.00 1.00 O ATOM 169 CB GLU A 12 2.339 12.453 1.725 1.00 1.00 C ATOM 170 CG GLU A 12 0.990 11.759 1.532 1.00 1.00 C ATOM 171 CD GLU A 12 0.377 12.120 0.177 1.00 1.00 C ATOM 172 OE1 GLU A 12 0.313 11.267 -0.720 1.00 1.00 O ATOM 173 OE2 GLU A 12 -0.043 13.335 0.074 1.00 1.00 O ATOM 0 H GLU A 12 3.428 14.010 3.806 1.00 1.00 H new ATOM 0 HA GLU A 12 2.391 11.255 3.487 1.00 1.00 H new ATOM 0 HB2 GLU A 12 2.211 13.533 1.648 1.00 1.00 H new ATOM 0 HB3 GLU A 12 3.022 12.155 0.930 1.00 1.00 H new ATOM 0 HG2 GLU A 12 1.119 10.679 1.601 1.00 1.00 H new ATOM 0 HG3 GLU A 12 0.309 12.050 2.332 1.00 1.00 H new ATOM 181 N TYR A 13 4.712 10.485 3.429 1.00 1.00 N ATOM 182 CA TYR A 13 6.057 9.950 3.373 1.00 1.00 C ATOM 183 C TYR A 13 6.194 9.023 2.173 1.00 1.00 C ATOM 184 O TYR A 13 5.181 8.507 1.702 1.00 1.00 O ATOM 185 CB TYR A 13 6.363 9.206 4.669 1.00 1.00 C ATOM 186 CG TYR A 13 7.778 8.684 4.745 1.00 1.00 C ATOM 187 CD1 TYR A 13 8.851 9.579 4.823 1.00 1.00 C ATOM 188 CD2 TYR A 13 8.017 7.304 4.739 1.00 1.00 C ATOM 189 CE1 TYR A 13 10.163 9.095 4.893 1.00 1.00 C ATOM 190 CE2 TYR A 13 9.328 6.820 4.809 1.00 1.00 C ATOM 191 CZ TYR A 13 10.402 7.716 4.886 1.00 1.00 C ATOM 192 OH TYR A 13 11.680 7.245 4.955 1.00 1.00 O ATOM 0 H TYR A 13 4.031 9.865 3.868 1.00 1.00 H new ATOM 0 HA TYR A 13 6.772 10.765 3.261 1.00 1.00 H new ATOM 0 HB2 TYR A 13 6.185 9.873 5.512 1.00 1.00 H new ATOM 0 HB3 TYR A 13 5.670 8.371 4.771 1.00 1.00 H new ATOM 0 HD1 TYR A 13 8.667 10.643 4.829 1.00 1.00 H new ATOM 0 HD2 TYR A 13 7.189 6.613 4.680 1.00 1.00 H new ATOM 0 HE1 TYR A 13 10.991 9.786 4.952 1.00 1.00 H new ATOM 0 HE2 TYR A 13 9.512 5.756 4.804 1.00 1.00 H new ATOM 0 HH TYR A 13 12.246 7.741 4.327 1.00 1.00 H new ATOM 202 N ASP A 14 7.419 8.830 1.708 1.00 1.00 N ATOM 203 CA ASP A 14 7.659 7.964 0.567 1.00 1.00 C ATOM 204 C ASP A 14 8.844 7.044 0.871 1.00 1.00 C ATOM 205 O ASP A 14 10.002 7.366 0.613 1.00 1.00 O ATOM 206 CB ASP A 14 8.001 8.778 -0.682 1.00 1.00 C ATOM 207 CG ASP A 14 7.686 8.089 -2.011 1.00 1.00 C ATOM 208 OD1 ASP A 14 6.565 7.607 -2.230 1.00 1.00 O ATOM 209 OD2 ASP A 14 8.662 8.059 -2.854 1.00 1.00 O ATOM 0 H ASP A 14 8.257 9.259 2.101 1.00 1.00 H new ATOM 0 HA ASP A 14 6.751 7.389 0.384 1.00 1.00 H new ATOM 0 HB2 ASP A 14 7.457 9.722 -0.642 1.00 1.00 H new ATOM 0 HB3 ASP A 14 9.063 9.021 -0.659 1.00 1.00 H new ATOM 215 N PRO A 15 8.523 5.876 1.432 1.00 1.00 N ATOM 216 CA PRO A 15 9.482 4.857 1.800 1.00 1.00 C ATOM 217 C PRO A 15 10.628 4.849 0.798 1.00 1.00 C ATOM 218 O PRO A 15 10.512 4.185 -0.231 1.00 1.00 O ATOM 219 CB PRO A 15 8.700 3.546 1.749 1.00 1.00 C ATOM 220 CG PRO A 15 7.310 4.050 2.302 1.00 1.00 C ATOM 221 CD PRO A 15 7.173 5.466 1.748 1.00 1.00 C ATOM 0 HA PRO A 15 9.921 5.023 2.784 1.00 1.00 H new ATOM 0 HB2 PRO A 15 8.627 3.141 0.740 1.00 1.00 H new ATOM 0 HB3 PRO A 15 9.143 2.770 2.373 1.00 1.00 H new ATOM 0 HG2 PRO A 15 6.493 3.411 1.966 1.00 1.00 H new ATOM 0 HG3 PRO A 15 7.291 4.046 3.392 1.00 1.00 H new ATOM 0 HD2 PRO A 15 6.538 5.484 0.863 1.00 1.00 H new ATOM 0 HD3 PRO A 15 6.719 6.134 2.480 1.00 1.00 H new ATOM 229 N ALA A 16 11.694 5.572 1.109 1.00 1.00 N ATOM 230 CA ALA A 16 12.841 5.633 0.220 1.00 1.00 C ATOM 231 C ALA A 16 13.833 6.672 0.744 1.00 1.00 C ATOM 232 O ALA A 16 14.020 7.723 0.131 1.00 1.00 O ATOM 233 CB ALA A 16 12.371 5.942 -1.203 1.00 1.00 C ATOM 0 H ALA A 16 11.787 6.120 1.964 1.00 1.00 H new ATOM 0 HA ALA A 16 13.354 4.672 0.192 1.00 1.00 H new ATOM 0 HB1 ALA A 16 13.233 5.987 -1.869 1.00 1.00 H new ATOM 0 HB2 ALA A 16 11.693 5.158 -1.540 1.00 1.00 H new ATOM 0 HB3 ALA A 16 11.852 6.901 -1.215 1.00 1.00 H new ATOM 239 N PHE A 17 14.443 6.345 1.874 1.00 1.00 N ATOM 240 CA PHE A 17 15.412 7.237 2.489 1.00 1.00 C ATOM 241 C PHE A 17 16.637 6.464 2.980 1.00 1.00 C ATOM 242 O PHE A 17 16.770 5.271 2.712 1.00 1.00 O ATOM 243 CB PHE A 17 14.720 7.890 3.688 1.00 1.00 C ATOM 244 CG PHE A 17 13.869 9.109 3.329 1.00 1.00 C ATOM 245 CD1 PHE A 17 12.725 8.951 2.610 1.00 1.00 C ATOM 246 CD2 PHE A 17 14.256 10.350 3.727 1.00 1.00 C ATOM 247 CE1 PHE A 17 11.935 10.083 2.276 1.00 1.00 C ATOM 248 CE2 PHE A 17 13.466 11.481 3.394 1.00 1.00 C ATOM 249 CZ PHE A 17 12.322 11.325 2.675 1.00 1.00 C ATOM 0 H PHE A 17 14.285 5.474 2.380 1.00 1.00 H new ATOM 0 HA PHE A 17 15.751 7.975 1.762 1.00 1.00 H new ATOM 0 HB2 PHE A 17 14.087 7.149 4.176 1.00 1.00 H new ATOM 0 HB3 PHE A 17 15.477 8.189 4.412 1.00 1.00 H new ATOM 0 HD1 PHE A 17 12.418 7.965 2.293 1.00 1.00 H new ATOM 0 HD2 PHE A 17 15.165 10.475 4.297 1.00 1.00 H new ATOM 0 HE1 PHE A 17 11.027 9.958 1.705 1.00 1.00 H new ATOM 0 HE2 PHE A 17 13.773 12.466 3.712 1.00 1.00 H new ATOM 0 HZ PHE A 17 11.721 12.186 2.421 1.00 1.00 H new ATOM 259 N GLU A 18 17.501 7.175 3.689 1.00 1.00 N ATOM 260 CA GLU A 18 18.711 6.570 4.219 1.00 1.00 C ATOM 261 C GLU A 18 18.839 6.863 5.715 1.00 1.00 C ATOM 262 O GLU A 18 18.839 8.023 6.126 1.00 1.00 O ATOM 263 CB GLU A 18 19.946 7.056 3.457 1.00 1.00 C ATOM 264 CG GLU A 18 21.195 6.287 3.892 1.00 1.00 C ATOM 265 CD GLU A 18 22.424 7.199 3.904 1.00 1.00 C ATOM 266 OE1 GLU A 18 22.997 7.454 4.974 1.00 1.00 O ATOM 267 OE2 GLU A 18 22.780 7.648 2.749 1.00 1.00 O ATOM 0 H GLU A 18 17.387 8.165 3.909 1.00 1.00 H new ATOM 0 HA GLU A 18 18.644 5.490 4.085 1.00 1.00 H new ATOM 0 HB2 GLU A 18 19.791 6.928 2.386 1.00 1.00 H new ATOM 0 HB3 GLU A 18 20.091 8.122 3.633 1.00 1.00 H new ATOM 0 HG2 GLU A 18 21.040 5.867 4.886 1.00 1.00 H new ATOM 0 HG3 GLU A 18 21.365 5.450 3.215 1.00 1.00 H new ATOM 275 N ASP A 19 18.944 5.793 6.489 1.00 1.00 N ATOM 276 CA ASP A 19 19.071 5.921 7.930 1.00 1.00 C ATOM 277 C ASP A 19 17.714 6.294 8.527 1.00 1.00 C ATOM 278 O ASP A 19 17.330 7.462 8.522 1.00 1.00 O ATOM 279 CB ASP A 19 20.069 7.021 8.299 1.00 1.00 C ATOM 280 CG ASP A 19 21.165 6.598 9.280 1.00 1.00 C ATOM 281 OD1 ASP A 19 20.883 6.034 10.347 1.00 1.00 O ATOM 282 OD2 ASP A 19 22.368 6.875 8.905 1.00 1.00 O ATOM 0 H ASP A 19 18.944 4.833 6.145 1.00 1.00 H new ATOM 0 HA ASP A 19 19.423 4.967 8.323 1.00 1.00 H new ATOM 0 HB2 ASP A 19 20.540 7.384 7.386 1.00 1.00 H new ATOM 0 HB3 ASP A 19 19.521 7.859 8.730 1.00 1.00 H new ATOM 288 N LEU A 20 17.024 5.279 9.028 1.00 1.00 N ATOM 289 CA LEU A 20 15.717 5.486 9.627 1.00 1.00 C ATOM 290 C LEU A 20 15.739 4.989 11.074 1.00 1.00 C ATOM 291 O LEU A 20 15.345 3.866 11.384 1.00 1.00 O ATOM 292 CB LEU A 20 14.626 4.839 8.771 1.00 1.00 C ATOM 293 CG LEU A 20 13.214 5.399 8.950 1.00 1.00 C ATOM 294 CD1 LEU A 20 12.416 5.300 7.647 1.00 1.00 C ATOM 295 CD2 LEU A 20 12.495 4.715 10.114 1.00 1.00 C ATOM 0 H LEU A 20 17.346 4.311 9.031 1.00 1.00 H new ATOM 0 HA LEU A 20 15.477 6.549 9.658 1.00 1.00 H new ATOM 0 HB2 LEU A 20 14.906 4.941 7.723 1.00 1.00 H new ATOM 0 HB3 LEU A 20 14.603 3.772 8.992 1.00 1.00 H new ATOM 0 HG LEU A 20 13.296 6.457 9.199 1.00 1.00 H new ATOM 0 HD11 LEU A 20 11.416 5.705 7.801 1.00 1.00 H new ATOM 0 HD12 LEU A 20 12.921 5.869 6.867 1.00 1.00 H new ATOM 0 HD13 LEU A 20 12.342 4.256 7.344 1.00 1.00 H new ATOM 0 HD21 LEU A 20 11.494 5.132 10.219 1.00 1.00 H new ATOM 0 HD22 LEU A 20 12.424 3.645 9.919 1.00 1.00 H new ATOM 0 HD23 LEU A 20 13.055 4.880 11.035 1.00 1.00 H new ATOM 307 N PRO A 21 16.217 5.862 11.963 1.00 1.00 N ATOM 308 CA PRO A 21 16.327 5.602 13.383 1.00 1.00 C ATOM 309 C PRO A 21 14.985 5.127 13.921 1.00 1.00 C ATOM 310 O PRO A 21 14.002 5.166 13.183 1.00 1.00 O ATOM 311 CB PRO A 21 16.718 6.946 13.997 1.00 1.00 C ATOM 312 CG PRO A 21 17.506 7.631 12.846 1.00 1.00 C ATOM 313 CD PRO A 21 16.689 7.190 11.633 1.00 1.00 C ATOM 0 HA PRO A 21 17.056 4.826 13.617 1.00 1.00 H new ATOM 0 HB2 PRO A 21 15.844 7.527 14.291 1.00 1.00 H new ATOM 0 HB3 PRO A 21 17.332 6.820 14.889 1.00 1.00 H new ATOM 0 HG2 PRO A 21 17.533 8.715 12.953 1.00 1.00 H new ATOM 0 HG3 PRO A 21 18.540 7.290 12.793 1.00 1.00 H new ATOM 0 HD2 PRO A 21 15.857 7.870 11.449 1.00 1.00 H new ATOM 0 HD3 PRO A 21 17.298 7.179 10.729 1.00 1.00 H new ATOM 321 N ASP A 22 14.968 4.691 15.172 1.00 1.00 N ATOM 322 CA ASP A 22 13.738 4.213 15.781 1.00 1.00 C ATOM 323 C ASP A 22 13.136 5.324 16.644 1.00 1.00 C ATOM 324 O ASP A 22 12.664 5.069 17.751 1.00 1.00 O ATOM 325 CB ASP A 22 14.004 3.006 16.682 1.00 1.00 C ATOM 326 CG ASP A 22 15.274 3.097 17.529 1.00 1.00 C ATOM 327 OD1 ASP A 22 16.395 3.118 16.998 1.00 1.00 O ATOM 328 OD2 ASP A 22 15.078 3.147 18.803 1.00 1.00 O ATOM 0 H ASP A 22 15.786 4.659 15.780 1.00 1.00 H new ATOM 0 HA ASP A 22 13.056 3.924 14.982 1.00 1.00 H new ATOM 0 HB2 ASP A 22 13.151 2.874 17.347 1.00 1.00 H new ATOM 0 HB3 ASP A 22 14.064 2.113 16.059 1.00 1.00 H new ATOM 334 N ASP A 23 13.173 6.534 16.105 1.00 1.00 N ATOM 335 CA ASP A 23 12.637 7.684 16.812 1.00 1.00 C ATOM 336 C ASP A 23 12.403 8.825 15.819 1.00 1.00 C ATOM 337 O ASP A 23 12.816 9.958 16.060 1.00 1.00 O ATOM 338 CB ASP A 23 13.616 8.181 17.879 1.00 1.00 C ATOM 339 CG ASP A 23 15.095 8.016 17.525 1.00 1.00 C ATOM 340 OD1 ASP A 23 15.500 8.205 16.369 1.00 1.00 O ATOM 341 OD2 ASP A 23 15.856 7.674 18.510 1.00 1.00 O ATOM 0 H ASP A 23 13.566 6.742 15.187 1.00 1.00 H new ATOM 0 HA ASP A 23 11.705 7.381 17.290 1.00 1.00 H new ATOM 0 HB2 ASP A 23 13.419 9.236 18.069 1.00 1.00 H new ATOM 0 HB3 ASP A 23 13.419 7.648 18.809 1.00 1.00 H new ATOM 347 N TRP A 24 11.740 8.485 14.723 1.00 1.00 N ATOM 348 CA TRP A 24 11.446 9.465 13.693 1.00 1.00 C ATOM 349 C TRP A 24 10.154 10.189 14.083 1.00 1.00 C ATOM 350 O TRP A 24 9.228 9.572 14.608 1.00 1.00 O ATOM 351 CB TRP A 24 11.368 8.806 12.315 1.00 1.00 C ATOM 352 CG TRP A 24 11.470 9.790 11.147 1.00 1.00 C ATOM 353 CD1 TRP A 24 12.413 10.717 10.930 1.00 1.00 C ATOM 354 CD2 TRP A 24 10.553 9.908 10.039 1.00 1.00 C ATOM 355 NE1 TRP A 24 12.172 11.420 9.768 1.00 1.00 N ATOM 356 CE2 TRP A 24 11.005 10.912 9.208 1.00 1.00 C ATOM 357 CE3 TRP A 24 9.381 9.188 9.748 1.00 1.00 C ATOM 358 CZ2 TRP A 24 10.346 11.290 8.032 1.00 1.00 C ATOM 359 CZ3 TRP A 24 8.734 9.577 8.569 1.00 1.00 C ATOM 360 CH2 TRP A 24 9.176 10.587 7.722 1.00 1.00 C ATOM 0 H TRP A 24 11.398 7.544 14.527 1.00 1.00 H new ATOM 0 HA TRP A 24 12.248 10.199 13.620 1.00 1.00 H new ATOM 0 HB2 TRP A 24 12.169 8.072 12.229 1.00 1.00 H new ATOM 0 HB3 TRP A 24 10.427 8.262 12.237 1.00 1.00 H new ATOM 0 HD1 TRP A 24 13.256 10.892 11.583 1.00 1.00 H new ATOM 0 HE1 TRP A 24 12.745 12.174 9.389 1.00 1.00 H new ATOM 0 HE3 TRP A 24 9.009 8.398 10.383 1.00 1.00 H new ATOM 0 HZ2 TRP A 24 10.720 12.081 7.399 1.00 1.00 H new ATOM 0 HZ3 TRP A 24 7.828 9.056 8.298 1.00 1.00 H new ATOM 0 HH2 TRP A 24 8.619 10.828 6.829 1.00 1.00 H new ATOM 371 N ALA A 25 10.135 11.485 13.811 1.00 1.00 N ATOM 372 CA ALA A 25 8.973 12.298 14.127 1.00 1.00 C ATOM 373 C ALA A 25 8.595 13.137 12.906 1.00 1.00 C ATOM 374 O ALA A 25 9.461 13.728 12.262 1.00 1.00 O ATOM 375 CB ALA A 25 9.271 13.160 15.356 1.00 1.00 C ATOM 0 H ALA A 25 10.905 11.992 13.375 1.00 1.00 H new ATOM 0 HA ALA A 25 8.119 11.666 14.371 1.00 1.00 H new ATOM 0 HB1 ALA A 25 8.399 13.770 15.593 1.00 1.00 H new ATOM 0 HB2 ALA A 25 9.505 12.516 16.204 1.00 1.00 H new ATOM 0 HB3 ALA A 25 10.122 13.809 15.148 1.00 1.00 H new ATOM 381 N CYS A 26 7.302 13.161 12.621 1.00 1.00 N ATOM 382 CA CYS A 26 6.798 13.918 11.488 1.00 1.00 C ATOM 383 C CYS A 26 7.438 15.309 11.515 1.00 1.00 C ATOM 384 O CYS A 26 7.103 16.164 12.330 1.00 1.00 O ATOM 385 CB CYS A 26 5.271 13.994 11.490 1.00 1.00 C ATOM 386 SG CYS A 26 4.517 14.374 9.867 1.00 1.00 S ATOM 0 H CYS A 26 6.587 12.668 13.156 1.00 1.00 H new ATOM 0 HA CYS A 26 7.069 13.411 10.562 1.00 1.00 H new ATOM 0 HB2 CYS A 26 4.875 13.042 11.845 1.00 1.00 H new ATOM 0 HB3 CYS A 26 4.960 14.755 12.206 1.00 1.00 H new ATOM 0 HG CYS A 26 3.461 15.112 10.041 1.00 1.00 H new ATOM 391 N PRO A 27 8.381 15.513 10.592 1.00 1.00 N ATOM 392 CA PRO A 27 9.113 16.752 10.436 1.00 1.00 C ATOM 393 C PRO A 27 8.146 17.925 10.470 1.00 1.00 C ATOM 394 O PRO A 27 8.581 19.048 10.724 1.00 1.00 O ATOM 395 CB PRO A 27 9.789 16.638 9.071 1.00 1.00 C ATOM 396 CG PRO A 27 10.073 15.101 9.001 1.00 1.00 C ATOM 397 CD PRO A 27 8.799 14.529 9.619 1.00 1.00 C ATOM 0 HA PRO A 27 9.841 16.918 11.231 1.00 1.00 H new ATOM 0 HB2 PRO A 27 9.141 16.974 8.261 1.00 1.00 H new ATOM 0 HB3 PRO A 27 10.703 17.229 9.014 1.00 1.00 H new ATOM 0 HG2 PRO A 27 10.223 14.757 7.977 1.00 1.00 H new ATOM 0 HG3 PRO A 27 10.964 14.822 9.564 1.00 1.00 H new ATOM 0 HD2 PRO A 27 8.030 14.370 8.863 1.00 1.00 H new ATOM 0 HD3 PRO A 27 8.987 13.564 10.089 1.00 1.00 H new ATOM 405 N VAL A 28 6.874 17.654 10.217 1.00 1.00 N ATOM 406 CA VAL A 28 5.868 18.703 10.222 1.00 1.00 C ATOM 407 C VAL A 28 5.392 18.940 11.656 1.00 1.00 C ATOM 408 O VAL A 28 5.961 19.760 12.375 1.00 1.00 O ATOM 409 CB VAL A 28 4.730 18.342 9.266 1.00 1.00 C ATOM 410 CG1 VAL A 28 3.613 19.385 9.325 1.00 1.00 C ATOM 411 CG2 VAL A 28 5.248 18.175 7.835 1.00 1.00 C ATOM 0 H VAL A 28 6.517 16.722 10.007 1.00 1.00 H new ATOM 0 HA VAL A 28 6.292 19.640 9.861 1.00 1.00 H new ATOM 0 HB VAL A 28 4.314 17.387 9.586 1.00 1.00 H new ATOM 0 HG11 VAL A 28 2.816 19.104 8.636 1.00 1.00 H new ATOM 0 HG12 VAL A 28 3.215 19.435 10.339 1.00 1.00 H new ATOM 0 HG13 VAL A 28 4.010 20.360 9.043 1.00 1.00 H new ATOM 0 HG21 VAL A 28 4.419 17.919 7.176 1.00 1.00 H new ATOM 0 HG22 VAL A 28 5.702 19.108 7.501 1.00 1.00 H new ATOM 0 HG23 VAL A 28 5.992 17.379 7.808 1.00 1.00 H new ATOM 421 N CYS A 29 4.353 18.207 12.029 1.00 1.00 N ATOM 422 CA CYS A 29 3.794 18.327 13.365 1.00 1.00 C ATOM 423 C CYS A 29 4.884 17.969 14.377 1.00 1.00 C ATOM 424 O CYS A 29 5.086 18.683 15.357 1.00 1.00 O ATOM 425 CB CYS A 29 2.548 17.456 13.537 1.00 1.00 C ATOM 426 SG CYS A 29 2.784 15.688 13.125 1.00 1.00 S ATOM 0 H CYS A 29 3.884 17.528 11.430 1.00 1.00 H new ATOM 0 HA CYS A 29 3.467 19.353 13.533 1.00 1.00 H new ATOM 0 HB2 CYS A 29 2.209 17.532 14.570 1.00 1.00 H new ATOM 0 HB3 CYS A 29 1.752 17.858 12.910 1.00 1.00 H new ATOM 0 HG CYS A 29 1.985 14.963 13.851 1.00 1.00 H new ATOM 431 N GLY A 30 5.560 16.862 14.103 1.00 1.00 N ATOM 432 CA GLY A 30 6.625 16.401 14.976 1.00 1.00 C ATOM 433 C GLY A 30 6.245 15.084 15.657 1.00 1.00 C ATOM 434 O GLY A 30 7.102 14.394 16.205 1.00 1.00 O ATOM 0 H GLY A 30 5.390 16.272 13.289 1.00 1.00 H new ATOM 0 HA2 GLY A 30 7.540 16.265 14.399 1.00 1.00 H new ATOM 0 HA3 GLY A 30 6.834 17.158 15.732 1.00 1.00 H new ATOM 438 N ALA A 31 4.957 14.776 15.600 1.00 1.00 N ATOM 439 CA ALA A 31 4.452 13.555 16.204 1.00 1.00 C ATOM 440 C ALA A 31 5.406 12.402 15.885 1.00 1.00 C ATOM 441 O ALA A 31 6.209 12.494 14.959 1.00 1.00 O ATOM 442 CB ALA A 31 3.030 13.289 15.706 1.00 1.00 C ATOM 0 H ALA A 31 4.248 15.351 15.145 1.00 1.00 H new ATOM 0 HA ALA A 31 4.404 13.654 17.288 1.00 1.00 H new ATOM 0 HB1 ALA A 31 2.651 12.373 16.159 1.00 1.00 H new ATOM 0 HB2 ALA A 31 2.386 14.124 15.982 1.00 1.00 H new ATOM 0 HB3 ALA A 31 3.039 13.181 14.621 1.00 1.00 H new ATOM 448 N SER A 32 5.286 11.343 16.673 1.00 1.00 N ATOM 449 CA SER A 32 6.128 10.173 16.487 1.00 1.00 C ATOM 450 C SER A 32 5.641 9.365 15.282 1.00 1.00 C ATOM 451 O SER A 32 4.570 9.634 14.741 1.00 1.00 O ATOM 452 CB SER A 32 6.141 9.299 17.743 1.00 1.00 C ATOM 453 OG SER A 32 4.830 9.087 18.259 1.00 1.00 O ATOM 0 H SER A 32 4.619 11.271 17.441 1.00 1.00 H new ATOM 0 HA SER A 32 7.148 10.510 16.302 1.00 1.00 H new ATOM 0 HB2 SER A 32 6.599 8.338 17.511 1.00 1.00 H new ATOM 0 HB3 SER A 32 6.759 9.771 18.507 1.00 1.00 H new ATOM 0 HG SER A 32 4.881 8.523 19.059 1.00 1.00 H new ATOM 459 N LYS A 33 6.453 8.390 14.898 1.00 1.00 N ATOM 460 CA LYS A 33 6.119 7.541 13.767 1.00 1.00 C ATOM 461 C LYS A 33 5.230 6.391 14.244 1.00 1.00 C ATOM 462 O LYS A 33 5.477 5.233 13.912 1.00 1.00 O ATOM 463 CB LYS A 33 7.389 7.080 13.050 1.00 1.00 C ATOM 464 CG LYS A 33 8.303 6.301 13.999 1.00 1.00 C ATOM 465 CD LYS A 33 8.478 4.857 13.529 1.00 1.00 C ATOM 466 CE LYS A 33 8.413 3.884 14.709 1.00 1.00 C ATOM 467 NZ LYS A 33 7.088 3.225 14.764 1.00 1.00 N ATOM 0 H LYS A 33 7.341 8.170 15.350 1.00 1.00 H new ATOM 0 HA LYS A 33 5.548 8.100 13.026 1.00 1.00 H new ATOM 0 HB2 LYS A 33 7.123 6.453 12.199 1.00 1.00 H new ATOM 0 HB3 LYS A 33 7.922 7.945 12.654 1.00 1.00 H new ATOM 0 HG2 LYS A 33 9.276 6.789 14.055 1.00 1.00 H new ATOM 0 HG3 LYS A 33 7.883 6.311 15.005 1.00 1.00 H new ATOM 0 HD2 LYS A 33 7.701 4.610 12.806 1.00 1.00 H new ATOM 0 HD3 LYS A 33 9.435 4.751 13.018 1.00 1.00 H new ATOM 0 HE2 LYS A 33 9.196 3.132 14.612 1.00 1.00 H new ATOM 0 HE3 LYS A 33 8.599 4.419 15.640 1.00 1.00 H new ATOM 0 HZ1 LYS A 33 6.810 3.087 15.757 1.00 1.00 H new ATOM 0 HZ2 LYS A 33 6.383 3.822 14.286 1.00 1.00 H new ATOM 0 HZ3 LYS A 33 7.139 2.302 14.288 1.00 1.00 H new ATOM 480 N ASP A 34 4.214 6.750 15.016 1.00 1.00 N ATOM 481 CA ASP A 34 3.287 5.762 15.541 1.00 1.00 C ATOM 482 C ASP A 34 1.892 6.025 14.971 1.00 1.00 C ATOM 483 O ASP A 34 1.184 5.089 14.600 1.00 1.00 O ATOM 484 CB ASP A 34 3.198 5.848 17.066 1.00 1.00 C ATOM 485 CG ASP A 34 2.317 4.783 17.723 1.00 1.00 C ATOM 486 OD1 ASP A 34 2.395 3.592 17.385 1.00 1.00 O ATOM 487 OD2 ASP A 34 1.512 5.225 18.629 1.00 1.00 O ATOM 0 H ASP A 34 4.013 7.712 15.290 1.00 1.00 H new ATOM 0 HA ASP A 34 3.648 4.774 15.255 1.00 1.00 H new ATOM 0 HB2 ASP A 34 4.204 5.771 17.479 1.00 1.00 H new ATOM 0 HB3 ASP A 34 2.816 6.832 17.338 1.00 1.00 H new ATOM 493 N ALA A 35 1.539 7.300 14.918 1.00 1.00 N ATOM 494 CA ALA A 35 0.241 7.696 14.399 1.00 1.00 C ATOM 495 C ALA A 35 0.173 7.370 12.906 1.00 1.00 C ATOM 496 O ALA A 35 -0.914 7.235 12.345 1.00 1.00 O ATOM 497 CB ALA A 35 0.010 9.183 14.682 1.00 1.00 C ATOM 0 H ALA A 35 2.129 8.073 15.226 1.00 1.00 H new ATOM 0 HA ALA A 35 -0.556 7.142 14.895 1.00 1.00 H new ATOM 0 HB1 ALA A 35 -0.964 9.480 14.293 1.00 1.00 H new ATOM 0 HB2 ALA A 35 0.040 9.358 15.758 1.00 1.00 H new ATOM 0 HB3 ALA A 35 0.789 9.771 14.197 1.00 1.00 H new ATOM 503 N PHE A 36 1.347 7.253 12.303 1.00 1.00 N ATOM 504 CA PHE A 36 1.434 6.944 10.886 1.00 1.00 C ATOM 505 C PHE A 36 0.839 5.567 10.587 1.00 1.00 C ATOM 506 O PHE A 36 1.091 4.607 11.313 1.00 1.00 O ATOM 507 CB PHE A 36 2.919 6.934 10.521 1.00 1.00 C ATOM 508 CG PHE A 36 3.516 8.327 10.303 1.00 1.00 C ATOM 509 CD1 PHE A 36 3.886 9.082 11.372 1.00 1.00 C ATOM 510 CD2 PHE A 36 3.677 8.809 9.041 1.00 1.00 C ATOM 511 CE1 PHE A 36 4.438 10.374 11.170 1.00 1.00 C ATOM 512 CE2 PHE A 36 4.230 10.101 8.840 1.00 1.00 C ATOM 513 CZ PHE A 36 4.599 10.856 9.908 1.00 1.00 C ATOM 0 H PHE A 36 2.246 7.367 12.770 1.00 1.00 H new ATOM 0 HA PHE A 36 0.878 7.683 10.310 1.00 1.00 H new ATOM 0 HB2 PHE A 36 3.474 6.432 11.313 1.00 1.00 H new ATOM 0 HB3 PHE A 36 3.056 6.345 9.614 1.00 1.00 H new ATOM 0 HD1 PHE A 36 3.760 8.699 12.374 1.00 1.00 H new ATOM 0 HD2 PHE A 36 3.384 8.209 8.192 1.00 1.00 H new ATOM 0 HE1 PHE A 36 4.730 10.975 12.019 1.00 1.00 H new ATOM 0 HE2 PHE A 36 4.357 10.484 7.838 1.00 1.00 H new ATOM 0 HZ PHE A 36 5.020 11.839 9.755 1.00 1.00 H new ATOM 523 N GLU A 37 0.059 5.515 9.517 1.00 1.00 N ATOM 524 CA GLU A 37 -0.575 4.272 9.113 1.00 1.00 C ATOM 525 C GLU A 37 -0.675 4.198 7.587 1.00 1.00 C ATOM 526 O GLU A 37 -0.742 5.226 6.916 1.00 1.00 O ATOM 527 CB GLU A 37 -1.953 4.123 9.760 1.00 1.00 C ATOM 528 CG GLU A 37 -2.200 2.677 10.197 1.00 1.00 C ATOM 529 CD GLU A 37 -3.116 1.954 9.207 1.00 1.00 C ATOM 530 OE1 GLU A 37 -3.122 2.285 8.012 1.00 1.00 O ATOM 531 OE2 GLU A 37 -3.839 1.016 9.719 1.00 1.00 O ATOM 0 H GLU A 37 -0.148 6.314 8.918 1.00 1.00 H new ATOM 0 HA GLU A 37 0.043 3.443 9.458 1.00 1.00 H new ATOM 0 HB2 GLU A 37 -2.027 4.785 10.623 1.00 1.00 H new ATOM 0 HB3 GLU A 37 -2.725 4.431 9.055 1.00 1.00 H new ATOM 0 HG2 GLU A 37 -1.250 2.148 10.271 1.00 1.00 H new ATOM 0 HG3 GLU A 37 -2.650 2.665 11.190 1.00 1.00 H new ATOM 539 N LYS A 38 -0.680 2.972 7.085 1.00 1.00 N ATOM 540 CA LYS A 38 -0.770 2.750 5.652 1.00 1.00 C ATOM 541 C LYS A 38 -2.043 3.411 5.118 1.00 1.00 C ATOM 542 O LYS A 38 -3.135 3.165 5.627 1.00 1.00 O ATOM 543 CB LYS A 38 -0.673 1.257 5.333 1.00 1.00 C ATOM 544 CG LYS A 38 -0.917 0.997 3.845 1.00 1.00 C ATOM 545 CD LYS A 38 0.387 0.639 3.130 1.00 1.00 C ATOM 546 CE LYS A 38 0.116 -0.229 1.899 1.00 1.00 C ATOM 547 NZ LYS A 38 1.036 0.134 0.797 1.00 1.00 N ATOM 0 H LYS A 38 -0.623 2.122 7.645 1.00 1.00 H new ATOM 0 HA LYS A 38 0.072 3.216 5.141 1.00 1.00 H new ATOM 0 HB2 LYS A 38 0.312 0.885 5.614 1.00 1.00 H new ATOM 0 HB3 LYS A 38 -1.403 0.707 5.926 1.00 1.00 H new ATOM 0 HG2 LYS A 38 -1.635 0.186 3.727 1.00 1.00 H new ATOM 0 HG3 LYS A 38 -1.357 1.882 3.385 1.00 1.00 H new ATOM 0 HD2 LYS A 38 0.904 1.551 2.830 1.00 1.00 H new ATOM 0 HD3 LYS A 38 1.048 0.109 3.815 1.00 1.00 H new ATOM 0 HE2 LYS A 38 0.241 -1.281 2.154 1.00 1.00 H new ATOM 0 HE3 LYS A 38 -0.917 -0.100 1.576 1.00 1.00 H new ATOM 0 HZ1 LYS A 38 0.651 -0.212 -0.105 1.00 1.00 H new ATOM 0 HZ2 LYS A 38 1.138 1.168 0.756 1.00 1.00 H new ATOM 0 HZ3 LYS A 38 1.966 -0.299 0.965 1.00 1.00 H new ATOM 560 N GLN A 39 -1.859 4.237 4.098 1.00 1.00 N ATOM 561 CA GLN A 39 -2.978 4.935 3.489 1.00 1.00 C ATOM 562 C GLN A 39 -3.065 4.601 1.998 1.00 1.00 C ATOM 563 O GLN A 39 -4.027 4.974 1.329 1.00 1.00 O ATOM 564 CB GLN A 39 -2.867 6.445 3.707 1.00 1.00 C ATOM 565 CG GLN A 39 -4.203 7.032 4.169 1.00 1.00 C ATOM 566 CD GLN A 39 -4.878 7.813 3.039 1.00 1.00 C ATOM 567 OE1 GLN A 39 -4.938 9.125 3.249 1.00 1.00 O flip ATOM 568 NE2 GLN A 39 -5.315 7.261 2.042 1.00 1.00 N flip ATOM 0 H GLN A 39 -0.951 4.438 3.678 1.00 1.00 H new ATOM 0 HA GLN A 39 -3.896 4.598 3.971 1.00 1.00 H new ATOM 0 HB2 GLN A 39 -2.098 6.653 4.451 1.00 1.00 H new ATOM 0 HB3 GLN A 39 -2.554 6.928 2.781 1.00 1.00 H new ATOM 0 HG2 GLN A 39 -4.860 6.230 4.505 1.00 1.00 H new ATOM 0 HG3 GLN A 39 -4.040 7.689 5.023 1.00 1.00 H new ATOM 0 HE21 GLN A 39 -5.236 6.249 1.944 1.00 1.00 H new ATOM 0 HE22 GLN A 39 -5.759 7.812 1.307 1.00 1.00 H new TER 577 GLN A 39