USER MOD reduce.3.24.130724 H: found=0, std=0, add=162, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 162 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 9 ASP CG :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 9 ASP CG :(NH2R) USER MOD Set 1.1: A 4 GLN : amide:sc= 0.173 K(o=0.2,f=-2.9!) USER MOD Set 1.2: A 18 SER OG : rot -140:sc= 0.0294 USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.407 (180deg=-0.407) USER MOD Single : A 3 SER OG : rot 14:sc= 0.0843 USER MOD Single : A 12 GLN : amide:sc= -0.228 X(o=-0.23,f=-0.24) USER MOD Single : A 13 THR OG1 : rot -29:sc= 0.514 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -1.34! C(o=-1.3!,f=-2.7!) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 19.607 21.477 25.947 1.00 0.00 N ATOM 2 CA GLY A 1 20.623 21.314 24.927 1.00 0.00 C ATOM 3 C GLY A 1 21.446 22.547 24.582 1.00 0.00 C ATOM 4 O GLY A 1 21.065 23.665 24.922 1.00 0.00 O ATOM 0 H2 GLY A 1 19.115 20.573 26.094 1.00 0.00 H new ATOM 0 HA2 GLY A 1 21.306 20.528 25.249 1.00 0.00 H new ATOM 0 HA3 GLY A 1 20.138 20.962 24.016 1.00 0.00 H new ATOM 8 N LEU A 2 22.450 22.322 23.732 1.00 0.00 N ATOM 9 CA LEU A 2 23.261 23.349 23.108 1.00 0.00 C ATOM 10 C LEU A 2 24.036 23.073 21.828 1.00 0.00 C ATOM 11 O LEU A 2 24.552 23.990 21.193 1.00 0.00 O ATOM 12 CB LEU A 2 24.231 23.952 24.121 1.00 0.00 C ATOM 13 CG LEU A 2 25.351 23.085 24.690 1.00 0.00 C ATOM 14 CD1 LEU A 2 26.552 23.900 25.159 1.00 0.00 C ATOM 15 CD2 LEU A 2 24.910 22.210 25.861 1.00 0.00 C ATOM 0 H LEU A 2 22.725 21.380 23.454 1.00 0.00 H new ATOM 0 HA LEU A 2 22.470 24.017 22.767 1.00 0.00 H new ATOM 0 HB2 LEU A 2 24.694 24.821 23.654 1.00 0.00 H new ATOM 0 HB3 LEU A 2 23.641 24.319 24.961 1.00 0.00 H new ATOM 0 HG LEU A 2 25.633 22.451 23.849 1.00 0.00 H new ATOM 0 HD11 LEU A 2 27.315 23.229 25.553 1.00 0.00 H new ATOM 0 HD12 LEU A 2 26.961 24.461 24.319 1.00 0.00 H new ATOM 0 HD13 LEU A 2 26.239 24.593 25.940 1.00 0.00 H new ATOM 0 HD21 LEU A 2 25.757 21.621 26.214 1.00 0.00 H new ATOM 0 HD22 LEU A 2 24.544 22.842 26.670 1.00 0.00 H new ATOM 0 HD23 LEU A 2 24.114 21.541 25.535 1.00 0.00 H new ATOM 27 N SER A 3 24.023 21.836 21.323 1.00 0.00 N ATOM 28 CA SER A 3 24.589 21.334 20.088 1.00 0.00 C ATOM 29 C SER A 3 23.786 20.159 19.549 1.00 0.00 C ATOM 30 O SER A 3 22.825 19.722 20.177 1.00 0.00 O ATOM 31 CB SER A 3 26.023 20.920 20.412 1.00 0.00 C ATOM 32 OG SER A 3 26.872 22.039 20.527 1.00 0.00 O ATOM 0 H SER A 3 23.561 21.085 21.836 1.00 0.00 H new ATOM 0 HA SER A 3 24.567 22.097 19.310 1.00 0.00 H new ATOM 0 HB2 SER A 3 26.037 20.354 21.344 1.00 0.00 H new ATOM 0 HB3 SER A 3 26.397 20.258 19.631 1.00 0.00 H new ATOM 0 HG SER A 3 26.332 22.853 20.602 1.00 0.00 H new ATOM 38 N GLN A 4 24.222 19.550 18.444 1.00 0.00 N ATOM 39 CA GLN A 4 23.592 18.548 17.608 1.00 0.00 C ATOM 40 C GLN A 4 23.351 17.251 18.366 1.00 0.00 C ATOM 41 O GLN A 4 23.988 16.987 19.385 1.00 0.00 O ATOM 42 CB GLN A 4 24.488 18.240 16.412 1.00 0.00 C ATOM 43 CG GLN A 4 25.021 19.412 15.592 1.00 0.00 C ATOM 44 CD GLN A 4 26.384 19.888 16.073 1.00 0.00 C ATOM 45 OE1 GLN A 4 26.382 20.749 16.950 1.00 0.00 O ATOM 46 NE2 GLN A 4 27.522 19.499 15.494 1.00 0.00 N ATOM 0 H GLN A 4 25.144 19.785 18.076 1.00 0.00 H new ATOM 0 HA GLN A 4 22.632 18.951 17.284 1.00 0.00 H new ATOM 0 HB2 GLN A 4 25.344 17.670 16.774 1.00 0.00 H new ATOM 0 HB3 GLN A 4 23.933 17.587 15.739 1.00 0.00 H new ATOM 0 HG2 GLN A 4 25.092 19.116 14.545 1.00 0.00 H new ATOM 0 HG3 GLN A 4 24.312 20.239 15.643 1.00 0.00 H new ATOM 0 HE21 GLN A 4 27.506 18.783 14.768 1.00 0.00 H new ATOM 0 HE22 GLN A 4 28.408 19.918 15.778 1.00 0.00 H new ATOM 55 N GLY A 5 22.481 16.365 17.876 1.00 0.00 N ATOM 56 CA GLY A 5 22.013 15.196 18.593 1.00 0.00 C ATOM 57 C GLY A 5 20.758 14.497 18.092 1.00 0.00 C ATOM 58 O GLY A 5 20.185 14.826 17.056 1.00 0.00 O ATOM 0 H GLY A 5 22.077 16.451 16.943 1.00 0.00 H new ATOM 0 HA2 GLY A 5 22.821 14.464 18.599 1.00 0.00 H new ATOM 0 HA3 GLY A 5 21.840 15.488 19.629 1.00 0.00 H new ATOM 62 N VAL A 6 20.367 13.532 18.927 1.00 0.00 N ATOM 63 CA VAL A 6 19.143 12.756 18.887 1.00 0.00 C ATOM 64 C VAL A 6 18.191 13.058 20.035 1.00 0.00 C ATOM 65 O VAL A 6 17.007 12.734 19.972 1.00 0.00 O ATOM 66 CB VAL A 6 19.462 11.264 18.872 1.00 0.00 C ATOM 67 CG1 VAL A 6 20.373 10.934 17.694 1.00 0.00 C ATOM 68 CG2 VAL A 6 20.194 10.825 20.138 1.00 0.00 C ATOM 0 H VAL A 6 20.955 13.256 19.713 1.00 0.00 H new ATOM 0 HA VAL A 6 18.634 13.047 17.968 1.00 0.00 H new ATOM 0 HB VAL A 6 18.508 10.743 18.799 1.00 0.00 H new ATOM 0 HG11 VAL A 6 20.594 9.867 17.693 1.00 0.00 H new ATOM 0 HG12 VAL A 6 19.875 11.202 16.762 1.00 0.00 H new ATOM 0 HG13 VAL A 6 21.302 11.497 17.784 1.00 0.00 H new ATOM 0 HG21 VAL A 6 20.402 9.756 20.086 1.00 0.00 H new ATOM 0 HG22 VAL A 6 21.132 11.373 20.225 1.00 0.00 H new ATOM 0 HG23 VAL A 6 19.571 11.032 21.008 1.00 0.00 H new ATOM 78 N GLU A 7 18.626 13.729 21.104 1.00 0.00 N ATOM 79 CA GLU A 7 17.867 14.158 22.261 1.00 0.00 C ATOM 80 C GLU A 7 17.557 15.647 22.330 1.00 0.00 C ATOM 81 O GLU A 7 18.321 16.366 22.968 1.00 0.00 O ATOM 82 CB GLU A 7 18.528 13.523 23.481 1.00 0.00 C ATOM 83 CG GLU A 7 17.764 13.794 24.773 1.00 0.00 C ATOM 84 CD GLU A 7 16.687 12.733 24.958 1.00 0.00 C ATOM 85 OE1 GLU A 7 15.964 12.308 24.031 1.00 0.00 O1- ATOM 86 OE2 GLU A 7 16.478 12.366 26.134 1.00 0.00 O ATOM 0 H GLU A 7 19.605 14.006 21.180 1.00 0.00 H new ATOM 0 HA GLU A 7 16.841 13.796 22.198 1.00 0.00 H new ATOM 0 HB2 GLU A 7 18.605 12.446 23.328 1.00 0.00 H new ATOM 0 HB3 GLU A 7 19.544 13.904 23.578 1.00 0.00 H new ATOM 0 HG2 GLU A 7 18.448 13.785 25.621 1.00 0.00 H new ATOM 0 HG3 GLU A 7 17.311 14.785 24.739 1.00 0.00 H new ATOM 93 N PRO A 8 16.576 16.156 21.580 1.00 0.00 N ATOM 94 CA PRO A 8 16.311 17.581 21.568 1.00 0.00 C ATOM 95 C PRO A 8 15.857 18.129 22.914 1.00 0.00 C ATOM 96 O PRO A 8 14.720 18.006 23.364 1.00 0.00 O ATOM 97 CB PRO A 8 15.368 17.831 20.395 1.00 0.00 C ATOM 98 CG PRO A 8 14.676 16.508 20.072 1.00 0.00 C ATOM 99 CD PRO A 8 15.726 15.529 20.589 1.00 0.00 C ATOM 0 HA PRO A 8 17.226 18.154 21.414 1.00 0.00 H new ATOM 0 HB2 PRO A 8 14.634 18.595 20.649 1.00 0.00 H new ATOM 0 HB3 PRO A 8 15.921 18.196 19.529 1.00 0.00 H new ATOM 0 HG2 PRO A 8 13.719 16.402 20.583 1.00 0.00 H new ATOM 0 HG3 PRO A 8 14.483 16.388 19.006 1.00 0.00 H new ATOM 0 HD2 PRO A 8 15.234 14.659 21.024 1.00 0.00 H new ATOM 0 HD3 PRO A 8 16.334 15.169 19.758 1.00 0.00 H new ATOM 107 N ASP A 9 16.856 18.667 23.616 1.00 0.00 N ATOM 108 CA ASP A 9 16.929 19.037 25.015 1.00 0.00 C ATOM 109 C ASP A 9 15.924 20.121 25.381 1.00 0.00 C ATOM 110 O ASP A 9 14.935 19.893 26.074 1.00 0.00 O ATOM 111 CB ASP A 9 18.375 19.440 25.289 1.00 0.00 C ATOM 112 CG ASP A 9 18.706 20.548 26.278 1.00 0.00 C ATOM 113 OD1 ASP A 9 18.055 20.469 27.342 1.00 0.00 O ATOM 0 H ASP A 9 17.739 18.876 23.150 1.00 0.00 H new ATOM 0 HA ASP A 9 16.652 18.197 25.651 1.00 0.00 H new ATOM 0 HB2 ASP A 9 18.897 18.545 25.626 1.00 0.00 H new ATOM 0 HB3 ASP A 9 18.814 19.724 24.333 1.00 0.00 H new ATOM 118 N ILE A 10 16.179 21.295 24.799 1.00 0.00 N ATOM 119 CA ILE A 10 15.288 22.437 24.780 1.00 0.00 C ATOM 120 C ILE A 10 14.705 22.694 23.397 1.00 0.00 C ATOM 121 O ILE A 10 14.766 21.889 22.472 1.00 0.00 O ATOM 122 CB ILE A 10 15.985 23.597 25.485 1.00 0.00 C ATOM 123 CG1 ILE A 10 17.314 23.950 24.822 1.00 0.00 C ATOM 124 CG2 ILE A 10 16.197 23.334 26.974 1.00 0.00 C ATOM 125 CD1 ILE A 10 17.994 25.192 25.390 1.00 0.00 C ATOM 0 H ILE A 10 17.055 21.474 24.308 1.00 0.00 H new ATOM 0 HA ILE A 10 14.379 22.251 25.352 1.00 0.00 H new ATOM 0 HB ILE A 10 15.313 24.450 25.389 1.00 0.00 H new ATOM 0 HG12 ILE A 10 17.992 23.102 24.922 1.00 0.00 H new ATOM 0 HG13 ILE A 10 17.145 24.099 23.756 1.00 0.00 H new ATOM 0 HG21 ILE A 10 16.696 24.190 27.427 1.00 0.00 H new ATOM 0 HG22 ILE A 10 15.232 23.179 27.457 1.00 0.00 H new ATOM 0 HG23 ILE A 10 16.814 22.445 27.102 1.00 0.00 H new ATOM 0 HD11 ILE A 10 18.931 25.368 24.861 1.00 0.00 H new ATOM 0 HD12 ILE A 10 17.339 26.054 25.266 1.00 0.00 H new ATOM 0 HD13 ILE A 10 18.199 25.042 26.450 1.00 0.00 H new ATOM 137 N GLY A 11 14.114 23.883 23.256 1.00 0.00 N ATOM 138 CA GLY A 11 13.491 24.266 22.005 1.00 0.00 C ATOM 139 C GLY A 11 14.248 24.013 20.710 1.00 0.00 C ATOM 140 O GLY A 11 13.722 23.411 19.776 1.00 0.00 O ATOM 0 H GLY A 11 14.058 24.587 23.992 1.00 0.00 H new ATOM 0 HA2 GLY A 11 12.536 23.746 21.938 1.00 0.00 H new ATOM 0 HA3 GLY A 11 13.270 25.332 22.057 1.00 0.00 H new ATOM 144 N GLN A 12 15.531 24.380 20.655 1.00 0.00 N ATOM 145 CA GLN A 12 16.509 24.164 19.609 1.00 0.00 C ATOM 146 C GLN A 12 17.672 23.397 20.224 1.00 0.00 C ATOM 147 O GLN A 12 18.037 23.497 21.393 1.00 0.00 O ATOM 148 CB GLN A 12 16.943 25.484 18.978 1.00 0.00 C ATOM 149 CG GLN A 12 15.757 26.199 18.335 1.00 0.00 C ATOM 150 CD GLN A 12 14.876 27.053 19.236 1.00 0.00 C ATOM 151 OE1 GLN A 12 15.362 27.840 20.045 1.00 0.00 O ATOM 152 NE2 GLN A 12 13.561 26.823 19.232 1.00 0.00 N ATOM 0 H GLN A 12 15.946 24.892 21.434 1.00 0.00 H new ATOM 0 HA GLN A 12 16.082 23.580 18.794 1.00 0.00 H new ATOM 0 HB2 GLN A 12 17.390 26.125 19.738 1.00 0.00 H new ATOM 0 HB3 GLN A 12 17.710 25.297 18.227 1.00 0.00 H new ATOM 0 HG2 GLN A 12 16.141 26.836 17.538 1.00 0.00 H new ATOM 0 HG3 GLN A 12 15.126 25.446 17.864 1.00 0.00 H new ATOM 0 HE21 GLN A 12 13.160 26.169 18.560 1.00 0.00 H new ATOM 0 HE22 GLN A 12 12.958 27.301 19.901 1.00 0.00 H new ATOM 161 N THR A 13 18.273 22.625 19.316 1.00 0.00 N ATOM 162 CA THR A 13 19.421 21.787 19.603 1.00 0.00 C ATOM 163 C THR A 13 19.194 20.793 20.733 1.00 0.00 C ATOM 164 O THR A 13 18.101 20.531 21.229 1.00 0.00 O ATOM 165 CB THR A 13 20.725 22.573 19.694 1.00 0.00 C ATOM 166 OG1 THR A 13 20.913 23.201 20.942 1.00 0.00 O ATOM 167 CG2 THR A 13 20.846 23.670 18.639 1.00 0.00 C ATOM 0 H THR A 13 17.964 22.569 18.346 1.00 0.00 H new ATOM 0 HA THR A 13 19.546 21.149 18.728 1.00 0.00 H new ATOM 0 HB THR A 13 21.484 21.807 19.535 1.00 0.00 H new ATOM 0 HG1 THR A 13 20.041 23.421 21.332 1.00 0.00 H new ATOM 0 HG21 THR A 13 21.797 24.189 18.761 1.00 0.00 H new ATOM 0 HG22 THR A 13 20.801 23.225 17.645 1.00 0.00 H new ATOM 0 HG23 THR A 13 20.027 24.380 18.757 1.00 0.00 H new ATOM 175 N TYR A 14 20.221 19.990 21.027 1.00 0.00 N ATOM 176 CA TYR A 14 20.174 18.629 21.521 1.00 0.00 C ATOM 177 C TYR A 14 21.130 18.434 22.688 1.00 0.00 C ATOM 178 O TYR A 14 20.717 18.736 23.806 1.00 0.00 O ATOM 179 CB TYR A 14 20.418 17.545 20.474 1.00 0.00 C ATOM 180 CG TYR A 14 19.541 17.618 19.247 1.00 0.00 C ATOM 181 CD1 TYR A 14 19.631 18.721 18.389 1.00 0.00 C ATOM 182 CD2 TYR A 14 18.662 16.547 19.041 1.00 0.00 C ATOM 183 CE1 TYR A 14 18.599 18.891 17.458 1.00 0.00 C ATOM 184 CE2 TYR A 14 17.712 16.691 18.023 1.00 0.00 C ATOM 185 CZ TYR A 14 17.620 17.891 17.291 1.00 0.00 C ATOM 186 OH TYR A 14 16.726 17.931 16.261 1.00 0.00 O ATOM 0 H TYR A 14 21.182 20.311 20.913 1.00 0.00 H new ATOM 0 HA TYR A 14 19.142 18.502 21.847 1.00 0.00 H new ATOM 0 HB2 TYR A 14 21.460 17.597 20.158 1.00 0.00 H new ATOM 0 HB3 TYR A 14 20.276 16.572 20.944 1.00 0.00 H new ATOM 0 HD1 TYR A 14 20.460 19.411 18.443 1.00 0.00 H new ATOM 0 HD2 TYR A 14 18.715 15.650 19.641 1.00 0.00 H new ATOM 0 HE1 TYR A 14 18.553 19.793 16.865 1.00 0.00 H new ATOM 0 HE2 TYR A 14 17.043 15.874 17.797 1.00 0.00 H new ATOM 0 HH TYR A 14 16.131 17.154 16.314 1.00 0.00 H new ATOM 196 N PHE A 15 22.333 17.883 22.506 1.00 0.00 N ATOM 197 CA PHE A 15 23.330 17.637 23.529 1.00 0.00 C ATOM 198 C PHE A 15 24.667 18.118 22.985 1.00 0.00 C ATOM 199 O PHE A 15 24.952 18.323 21.807 1.00 0.00 O ATOM 200 CB PHE A 15 23.370 16.180 23.980 1.00 0.00 C ATOM 201 CG PHE A 15 22.304 15.815 24.984 1.00 0.00 C ATOM 202 CD1 PHE A 15 20.954 15.943 24.634 1.00 0.00 C ATOM 203 CD2 PHE A 15 22.639 15.493 26.305 1.00 0.00 C ATOM 204 CE1 PHE A 15 20.017 15.993 25.674 1.00 0.00 C ATOM 205 CE2 PHE A 15 21.645 15.494 27.289 1.00 0.00 C ATOM 206 CZ PHE A 15 20.340 15.936 27.036 1.00 0.00 C ATOM 0 H PHE A 15 22.647 17.582 21.583 1.00 0.00 H new ATOM 0 HA PHE A 15 23.074 18.189 24.433 1.00 0.00 H new ATOM 0 HB2 PHE A 15 23.265 15.537 23.106 1.00 0.00 H new ATOM 0 HB3 PHE A 15 24.348 15.972 24.413 1.00 0.00 H new ATOM 0 HD1 PHE A 15 20.647 16.001 23.600 1.00 0.00 H new ATOM 0 HD2 PHE A 15 23.658 15.245 26.562 1.00 0.00 H new ATOM 0 HE1 PHE A 15 18.974 16.082 25.408 1.00 0.00 H new ATOM 0 HE2 PHE A 15 21.892 15.141 28.279 1.00 0.00 H new ATOM 0 HZ PHE A 15 19.647 16.208 27.819 1.00 0.00 H new ATOM 216 N GLU A 16 25.617 18.322 23.901 1.00 0.00 N ATOM 217 CA GLU A 16 26.936 18.867 23.650 1.00 0.00 C ATOM 218 C GLU A 16 27.888 17.901 22.961 1.00 0.00 C ATOM 219 O GLU A 16 28.896 17.482 23.526 1.00 0.00 O ATOM 220 CB GLU A 16 27.500 19.422 24.955 1.00 0.00 C ATOM 221 CG GLU A 16 28.632 20.414 24.703 1.00 0.00 C ATOM 222 CD GLU A 16 29.334 20.790 26.000 1.00 0.00 C ATOM 223 OE1 GLU A 16 29.665 19.972 26.885 1.00 0.00 O1- ATOM 224 OE2 GLU A 16 29.911 21.898 25.962 1.00 0.00 O ATOM 0 H GLU A 16 25.471 18.097 24.885 1.00 0.00 H new ATOM 0 HA GLU A 16 26.829 19.678 22.929 1.00 0.00 H new ATOM 0 HB2 GLU A 16 26.704 19.912 25.516 1.00 0.00 H new ATOM 0 HB3 GLU A 16 27.866 18.601 25.572 1.00 0.00 H new ATOM 0 HG2 GLU A 16 29.352 19.979 24.010 1.00 0.00 H new ATOM 0 HG3 GLU A 16 28.234 21.311 24.229 1.00 0.00 H new ATOM 231 N GLU A 17 27.603 17.639 21.683 1.00 0.00 N ATOM 232 CA GLU A 17 28.311 16.861 20.687 1.00 0.00 C ATOM 233 C GLU A 17 29.498 17.546 20.025 1.00 0.00 C ATOM 234 O GLU A 17 30.231 16.903 19.278 1.00 0.00 O ATOM 235 CB GLU A 17 27.267 16.460 19.648 1.00 0.00 C ATOM 236 CG GLU A 17 27.742 15.203 18.925 1.00 0.00 C ATOM 237 CD GLU A 17 26.642 14.566 18.089 1.00 0.00 C ATOM 238 OE1 GLU A 17 25.845 13.809 18.683 1.00 0.00 O1- ATOM 239 OE2 GLU A 17 26.619 14.733 16.851 1.00 0.00 O ATOM 0 H GLU A 17 26.751 18.026 21.278 1.00 0.00 H new ATOM 0 HA GLU A 17 28.772 16.011 21.189 1.00 0.00 H new ATOM 0 HB2 GLU A 17 26.307 16.277 20.130 1.00 0.00 H new ATOM 0 HB3 GLU A 17 27.116 17.270 18.935 1.00 0.00 H new ATOM 0 HG2 GLU A 17 28.585 15.454 18.281 1.00 0.00 H new ATOM 0 HG3 GLU A 17 28.103 14.481 19.657 1.00 0.00 H new ATOM 246 N SER A 18 29.696 18.842 20.276 1.00 0.00 N ATOM 247 CA SER A 18 30.679 19.758 19.733 1.00 0.00 C ATOM 248 C SER A 18 31.266 20.784 20.692 1.00 0.00 C ATOM 249 O SER A 18 30.490 21.382 21.433 1.00 0.00 O ATOM 250 CB SER A 18 30.115 20.441 18.490 1.00 0.00 C ATOM 251 OG SER A 18 30.015 19.561 17.393 1.00 0.00 O ATOM 0 H SER A 18 29.095 19.322 20.945 1.00 0.00 H new ATOM 0 HA SER A 18 31.533 19.127 19.488 1.00 0.00 H new ATOM 0 HB2 SER A 18 29.130 20.847 18.717 1.00 0.00 H new ATOM 0 HB3 SER A 18 30.753 21.283 18.220 1.00 0.00 H new ATOM 0 HG SER A 18 30.278 20.029 16.573 1.00 0.00 H new ATOM 257 N ARG A 19 32.592 20.932 20.689 1.00 0.00 N ATOM 258 CA ARG A 19 33.354 21.982 21.337 1.00 0.00 C ATOM 259 C ARG A 19 34.394 22.494 20.351 1.00 0.00 C ATOM 260 O ARG A 19 35.508 21.979 20.272 1.00 0.00 O ATOM 261 CB ARG A 19 34.042 21.465 22.597 1.00 0.00 C ATOM 262 CG ARG A 19 33.091 20.925 23.661 1.00 0.00 C ATOM 263 CD ARG A 19 33.657 21.000 25.076 1.00 0.00 C ATOM 264 NE ARG A 19 32.666 20.870 26.145 1.00 0.00 N ATOM 265 CZ ARG A 19 32.985 20.801 27.445 1.00 0.00 C ATOM 266 NH1 ARG A 19 34.203 20.731 27.997 1.00 0.00 N1+ ATOM 267 NH2 ARG A 19 31.929 20.671 28.260 1.00 0.00 N ATOM 0 H ARG A 19 33.196 20.272 20.198 1.00 0.00 H new ATOM 0 HA ARG A 19 32.680 22.786 21.635 1.00 0.00 H new ATOM 0 HB2 ARG A 19 34.740 20.676 22.317 1.00 0.00 H new ATOM 0 HB3 ARG A 19 34.632 22.272 23.031 1.00 0.00 H new ATOM 0 HG2 ARG A 19 32.157 21.486 23.621 1.00 0.00 H new ATOM 0 HG3 ARG A 19 32.850 19.888 23.429 1.00 0.00 H new ATOM 0 HD2 ARG A 19 34.403 20.214 25.195 1.00 0.00 H new ATOM 0 HD3 ARG A 19 34.175 21.952 25.194 1.00 0.00 H new ATOM 0 HE ARG A 19 31.680 20.830 25.887 1.00 0.00 H new ATOM 0 HH11 ARG A 19 35.032 20.726 27.403 1.00 0.00 H new ATOM 0 HH12 ARG A 19 34.301 20.683 29.011 1.00 0.00 H new ATOM 0 HH21 ARG A 19 30.987 20.633 27.872 1.00 0.00 H new ATOM 0 HH22 ARG A 19 32.068 20.610 29.269 1.00 0.00 H new ATOM 281 N ILE A 20 33.940 23.431 19.516 1.00 0.00 N ATOM 282 CA ILE A 20 34.725 24.243 18.609 1.00 0.00 C ATOM 283 C ILE A 20 35.715 25.064 19.424 1.00 0.00 C ATOM 284 O ILE A 20 35.388 25.648 20.454 1.00 0.00 O ATOM 285 CB ILE A 20 33.847 25.043 17.651 1.00 0.00 C ATOM 286 CG1 ILE A 20 32.869 24.140 16.906 1.00 0.00 C ATOM 287 CG2 ILE A 20 34.693 25.879 16.695 1.00 0.00 C ATOM 288 CD1 ILE A 20 32.046 24.897 15.868 1.00 0.00 C ATOM 0 H ILE A 20 32.946 23.651 19.459 1.00 0.00 H new ATOM 0 HA ILE A 20 35.311 23.613 17.940 1.00 0.00 H new ATOM 0 HB ILE A 20 33.251 25.736 18.245 1.00 0.00 H new ATOM 0 HG12 ILE A 20 33.422 23.340 16.413 1.00 0.00 H new ATOM 0 HG13 ILE A 20 32.197 23.668 17.623 1.00 0.00 H new ATOM 0 HG21 ILE A 20 34.040 26.438 16.025 1.00 0.00 H new ATOM 0 HG22 ILE A 20 35.307 26.575 17.266 1.00 0.00 H new ATOM 0 HG23 ILE A 20 35.337 25.222 16.110 1.00 0.00 H new ATOM 0 HD11 ILE A 20 31.367 24.206 15.368 1.00 0.00 H new ATOM 0 HD12 ILE A 20 31.469 25.680 16.361 1.00 0.00 H new ATOM 0 HD13 ILE A 20 32.713 25.347 15.132 1.00 0.00 H new ATOM 300 N ASN A 21 36.985 25.122 19.019 1.00 0.00 N ATOM 301 CA ASN A 21 38.082 25.608 19.833 1.00 0.00 C ATOM 302 C ASN A 21 39.218 26.132 18.966 1.00 0.00 C ATOM 303 O ASN A 21 39.019 26.232 17.757 1.00 0.00 O ATOM 304 CB ASN A 21 38.479 24.468 20.767 1.00 0.00 C ATOM 305 CG ASN A 21 39.547 24.819 21.794 1.00 0.00 C ATOM 306 OD1 ASN A 21 39.527 25.941 22.294 1.00 0.00 O ATOM 307 ND2 ASN A 21 40.428 23.879 22.141 1.00 0.00 N ATOM 0 H ASN A 21 37.279 24.822 18.089 1.00 0.00 H new ATOM 0 HA ASN A 21 37.791 26.467 20.437 1.00 0.00 H new ATOM 0 HB2 ASN A 21 37.589 24.124 21.294 1.00 0.00 H new ATOM 0 HB3 ASN A 21 38.836 23.633 20.165 1.00 0.00 H new ATOM 0 HD21 ASN A 21 41.130 24.076 22.854 1.00 0.00 H new ATOM 0 HD22 ASN A 21 40.399 22.963 21.693 1.00 0.00 H new ATOM 314 N GLN A 22 40.339 26.581 19.536 1.00 0.00 N ATOM 315 CA GLN A 22 41.332 27.368 18.836 1.00 0.00 C ATOM 316 C GLN A 22 42.713 27.083 19.409 1.00 0.00 C ATOM 317 O GLN A 22 42.980 27.061 20.608 1.00 0.00 O ATOM 318 CB GLN A 22 40.909 28.830 18.937 1.00 0.00 C ATOM 319 CG GLN A 22 41.815 29.695 18.064 1.00 0.00 C ATOM 320 CD GLN A 22 41.534 31.161 18.363 1.00 0.00 C ATOM 321 OE1 GLN A 22 40.716 31.838 17.745 1.00 0.00 O ATOM 322 NE2 GLN A 22 42.178 31.677 19.413 1.00 0.00 N ATOM 0 H GLN A 22 40.577 26.400 20.511 1.00 0.00 H new ATOM 0 HA GLN A 22 41.396 27.108 17.779 1.00 0.00 H new ATOM 0 HB2 GLN A 22 39.872 28.940 18.621 1.00 0.00 H new ATOM 0 HB3 GLN A 22 40.963 29.162 19.974 1.00 0.00 H new ATOM 0 HG2 GLN A 22 42.862 29.464 18.262 1.00 0.00 H new ATOM 0 HG3 GLN A 22 41.636 29.484 17.010 1.00 0.00 H new ATOM 0 HE21 GLN A 22 42.856 31.112 19.923 1.00 0.00 H new ATOM 0 HE22 GLN A 22 41.991 32.636 19.705 1.00 0.00 H new ATOM 331 N ASP A 23 43.611 26.725 18.488 1.00 0.00 N ATOM 332 CA ASP A 23 45.001 26.408 18.742 1.00 0.00 C ATOM 333 C ASP A 23 45.953 27.588 18.603 1.00 0.00 C ATOM 334 O ASP A 23 46.797 27.812 19.499 1.00 0.00 O ATOM 335 CB ASP A 23 45.456 25.238 17.874 1.00 0.00 C ATOM 336 CG ASP A 23 45.648 25.648 16.420 1.00 0.00 C ATOM 337 OD1 ASP A 23 44.684 25.859 15.652 1.00 0.00 O1- ATOM 338 OD2 ASP A 23 46.797 25.860 15.976 1.00 0.00 O ATOM 339 OXT ASP A 23 45.807 28.385 17.653 1.00 0.00 O ATOM 0 H ASP A 23 43.368 26.647 17.501 1.00 0.00 H new ATOM 0 HA ASP A 23 45.047 26.122 19.793 1.00 0.00 H new ATOM 0 HB2 ASP A 23 46.392 24.839 18.265 1.00 0.00 H new ATOM 0 HB3 ASP A 23 44.719 24.437 17.931 1.00 0.00 H new TER 344 ASP A 23