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 Single : A 1 GLY N :NH3+ 180:sc= -0.522 (180deg=-0.522) USER MOD Single : A 3 SER OG : rot -130:sc= 0.402 USER MOD Single : A 4 GLN : amide:sc= -0.189 X(o=-0.19,f=-0.084) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= -0.0159 USER MOD Single : A 21 ASN : amide:sc= -1.02! C(o=-1!,f=-2.3!) USER MOD Single : A 22 GLN : amide:sc= -0.041 X(o=-0.041,f=-0.037) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 19.749 21.347 25.976 1.00 0.00 N ATOM 2 CA GLY A 1 20.656 21.033 24.891 1.00 0.00 C ATOM 3 C GLY A 1 21.121 22.287 24.163 1.00 0.00 C ATOM 4 O GLY A 1 20.413 23.290 24.131 1.00 0.00 O ATOM 0 H2 GLY A 1 19.454 20.468 26.447 1.00 0.00 H new ATOM 0 HA2 GLY A 1 21.521 20.498 25.283 1.00 0.00 H new ATOM 0 HA3 GLY A 1 20.162 20.365 24.186 1.00 0.00 H new ATOM 8 N LEU A 2 22.247 22.123 23.466 1.00 0.00 N ATOM 9 CA LEU A 2 23.040 23.171 22.856 1.00 0.00 C ATOM 10 C LEU A 2 23.988 22.703 21.760 1.00 0.00 C ATOM 11 O LEU A 2 24.797 23.494 21.280 1.00 0.00 O ATOM 12 CB LEU A 2 23.827 23.919 23.928 1.00 0.00 C ATOM 13 CG LEU A 2 24.782 23.015 24.703 1.00 0.00 C ATOM 14 CD1 LEU A 2 26.120 23.672 25.029 1.00 0.00 C ATOM 15 CD2 LEU A 2 24.208 22.643 26.066 1.00 0.00 C ATOM 0 H LEU A 2 22.646 21.198 23.308 1.00 0.00 H new ATOM 0 HA LEU A 2 22.322 23.828 22.365 1.00 0.00 H new ATOM 0 HB2 LEU A 2 24.395 24.723 23.460 1.00 0.00 H new ATOM 0 HB3 LEU A 2 23.130 24.385 24.625 1.00 0.00 H new ATOM 0 HG LEU A 2 24.920 22.158 24.043 1.00 0.00 H new ATOM 0 HD11 LEU A 2 26.745 22.970 25.580 1.00 0.00 H new ATOM 0 HD12 LEU A 2 26.621 23.955 24.104 1.00 0.00 H new ATOM 0 HD13 LEU A 2 25.950 24.561 25.637 1.00 0.00 H new ATOM 0 HD21 LEU A 2 24.911 21.999 26.594 1.00 0.00 H new ATOM 0 HD22 LEU A 2 24.038 23.548 26.649 1.00 0.00 H new ATOM 0 HD23 LEU A 2 23.264 22.116 25.931 1.00 0.00 H new ATOM 27 N SER A 3 23.907 21.462 21.274 1.00 0.00 N ATOM 28 CA SER A 3 24.493 20.956 20.050 1.00 0.00 C ATOM 29 C SER A 3 23.587 20.155 19.126 1.00 0.00 C ATOM 30 O SER A 3 22.478 19.891 19.586 1.00 0.00 O ATOM 31 CB SER A 3 25.745 20.107 20.258 1.00 0.00 C ATOM 32 OG SER A 3 26.820 20.762 20.893 1.00 0.00 O ATOM 0 H SER A 3 23.389 20.737 21.770 1.00 0.00 H new ATOM 0 HA SER A 3 24.726 21.904 19.566 1.00 0.00 H new ATOM 0 HB2 SER A 3 25.476 19.231 20.848 1.00 0.00 H new ATOM 0 HB3 SER A 3 26.084 19.746 19.287 1.00 0.00 H new ATOM 0 HG SER A 3 27.640 20.624 20.374 1.00 0.00 H new ATOM 38 N GLN A 4 23.942 19.804 17.888 1.00 0.00 N ATOM 39 CA GLN A 4 23.286 18.791 17.086 1.00 0.00 C ATOM 40 C GLN A 4 23.289 17.441 17.789 1.00 0.00 C ATOM 41 O GLN A 4 24.237 17.067 18.476 1.00 0.00 O ATOM 42 CB GLN A 4 23.952 18.608 15.726 1.00 0.00 C ATOM 43 CG GLN A 4 23.957 19.842 14.828 1.00 0.00 C ATOM 44 CD GLN A 4 22.707 20.708 14.778 1.00 0.00 C ATOM 45 OE1 GLN A 4 22.772 21.932 14.850 1.00 0.00 O ATOM 46 NE2 GLN A 4 21.570 20.033 14.591 1.00 0.00 N ATOM 0 H GLN A 4 24.727 20.241 17.405 1.00 0.00 H new ATOM 0 HA GLN A 4 22.264 19.144 16.944 1.00 0.00 H new ATOM 0 HB2 GLN A 4 24.983 18.291 15.885 1.00 0.00 H new ATOM 0 HB3 GLN A 4 23.447 17.798 15.199 1.00 0.00 H new ATOM 0 HG2 GLN A 4 24.787 20.476 15.140 1.00 0.00 H new ATOM 0 HG3 GLN A 4 24.172 19.512 13.812 1.00 0.00 H new ATOM 0 HE21 GLN A 4 21.584 19.014 14.540 1.00 0.00 H new ATOM 0 HE22 GLN A 4 20.687 20.536 14.499 1.00 0.00 H new ATOM 55 N GLY A 5 22.220 16.668 17.582 1.00 0.00 N ATOM 56 CA GLY A 5 22.208 15.322 18.118 1.00 0.00 C ATOM 57 C GLY A 5 20.882 14.576 18.077 1.00 0.00 C ATOM 58 O GLY A 5 20.030 14.903 17.253 1.00 0.00 O ATOM 0 H GLY A 5 21.385 16.944 17.066 1.00 0.00 H new ATOM 0 HA2 GLY A 5 22.945 14.733 17.573 1.00 0.00 H new ATOM 0 HA3 GLY A 5 22.540 15.367 19.155 1.00 0.00 H new ATOM 62 N VAL A 6 20.757 13.666 19.047 1.00 0.00 N ATOM 63 CA VAL A 6 19.562 12.847 19.088 1.00 0.00 C ATOM 64 C VAL A 6 18.453 13.289 20.031 1.00 0.00 C ATOM 65 O VAL A 6 17.281 12.973 19.842 1.00 0.00 O ATOM 66 CB VAL A 6 19.960 11.430 19.487 1.00 0.00 C ATOM 67 CG1 VAL A 6 18.826 10.453 19.196 1.00 0.00 C ATOM 68 CG2 VAL A 6 21.230 10.888 18.836 1.00 0.00 C ATOM 0 H VAL A 6 21.442 13.488 19.782 1.00 0.00 H new ATOM 0 HA VAL A 6 19.143 12.933 18.085 1.00 0.00 H new ATOM 0 HB VAL A 6 20.170 11.511 20.554 1.00 0.00 H new ATOM 0 HG11 VAL A 6 19.129 9.447 19.487 1.00 0.00 H new ATOM 0 HG12 VAL A 6 17.941 10.744 19.762 1.00 0.00 H new ATOM 0 HG13 VAL A 6 18.597 10.469 18.131 1.00 0.00 H new ATOM 0 HG21 VAL A 6 21.417 9.875 19.191 1.00 0.00 H new ATOM 0 HG22 VAL A 6 21.107 10.876 17.753 1.00 0.00 H new ATOM 0 HG23 VAL A 6 22.074 11.526 19.098 1.00 0.00 H new ATOM 78 N GLU A 7 18.850 14.137 20.983 1.00 0.00 N ATOM 79 CA GLU A 7 18.021 14.478 22.121 1.00 0.00 C ATOM 80 C GLU A 7 17.922 15.997 22.149 1.00 0.00 C ATOM 81 O GLU A 7 18.715 16.635 22.838 1.00 0.00 O ATOM 82 CB GLU A 7 18.747 13.933 23.348 1.00 0.00 C ATOM 83 CG GLU A 7 17.914 13.707 24.607 1.00 0.00 C ATOM 84 CD GLU A 7 16.957 12.545 24.379 1.00 0.00 C ATOM 85 OE1 GLU A 7 15.982 12.669 23.606 1.00 0.00 O ATOM 86 OE2 GLU A 7 17.157 11.417 24.877 1.00 0.00 O1- ATOM 0 H GLU A 7 19.758 14.602 20.978 1.00 0.00 H new ATOM 0 HA GLU A 7 17.014 14.063 22.083 1.00 0.00 H new ATOM 0 HB2 GLU A 7 19.209 12.985 23.074 1.00 0.00 H new ATOM 0 HB3 GLU A 7 19.555 14.621 23.596 1.00 0.00 H new ATOM 0 HG2 GLU A 7 18.566 13.495 25.454 1.00 0.00 H new ATOM 0 HG3 GLU A 7 17.355 14.610 24.853 1.00 0.00 H new ATOM 93 N PRO A 8 16.941 16.681 21.555 1.00 0.00 N ATOM 94 CA PRO A 8 16.752 18.112 21.675 1.00 0.00 C ATOM 95 C PRO A 8 16.244 18.456 23.067 1.00 0.00 C ATOM 96 O PRO A 8 15.098 18.210 23.439 1.00 0.00 O ATOM 97 CB PRO A 8 15.748 18.524 20.602 1.00 0.00 C ATOM 98 CG PRO A 8 15.034 17.239 20.192 1.00 0.00 C ATOM 99 CD PRO A 8 15.886 16.101 20.749 1.00 0.00 C ATOM 0 HA PRO A 8 17.691 18.648 21.534 1.00 0.00 H new ATOM 0 HB2 PRO A 8 15.041 19.259 20.988 1.00 0.00 H new ATOM 0 HB3 PRO A 8 16.251 18.982 19.750 1.00 0.00 H new ATOM 0 HG2 PRO A 8 14.023 17.206 20.597 1.00 0.00 H new ATOM 0 HG3 PRO A 8 14.946 17.168 19.108 1.00 0.00 H new ATOM 0 HD2 PRO A 8 15.275 15.427 21.350 1.00 0.00 H new ATOM 0 HD3 PRO A 8 16.309 15.510 19.937 1.00 0.00 H new ATOM 107 N ASP A 9 17.180 18.805 23.953 1.00 0.00 N ATOM 108 CA ASP A 9 17.072 19.150 25.356 1.00 0.00 C ATOM 109 C ASP A 9 16.257 20.425 25.514 1.00 0.00 C ATOM 110 O ASP A 9 15.278 20.460 26.257 1.00 0.00 O ATOM 111 CB ASP A 9 18.475 19.200 25.954 1.00 0.00 C ATOM 112 CG ASP A 9 18.921 20.503 26.599 1.00 0.00 C ATOM 113 OD1 ASP A 9 18.275 20.818 27.621 1.00 0.00 O ATOM 0 H ASP A 9 18.154 18.856 23.654 1.00 0.00 H new ATOM 0 HA ASP A 9 16.525 18.395 25.920 1.00 0.00 H new ATOM 0 HB2 ASP A 9 18.549 18.412 26.704 1.00 0.00 H new ATOM 0 HB3 ASP A 9 19.185 18.956 25.164 1.00 0.00 H new ATOM 118 N ILE A 10 16.657 21.465 24.779 1.00 0.00 N ATOM 119 CA ILE A 10 15.819 22.611 24.485 1.00 0.00 C ATOM 120 C ILE A 10 14.969 22.289 23.265 1.00 0.00 C ATOM 121 O ILE A 10 15.402 21.492 22.435 1.00 0.00 O ATOM 122 CB ILE A 10 16.733 23.823 24.338 1.00 0.00 C ATOM 123 CG1 ILE A 10 17.529 24.112 25.607 1.00 0.00 C ATOM 124 CG2 ILE A 10 16.116 25.088 23.747 1.00 0.00 C ATOM 125 CD1 ILE A 10 16.659 24.335 26.841 1.00 0.00 C ATOM 0 H ILE A 10 17.589 21.528 24.369 1.00 0.00 H new ATOM 0 HA ILE A 10 15.112 22.848 25.280 1.00 0.00 H new ATOM 0 HB ILE A 10 17.426 23.502 23.560 1.00 0.00 H new ATOM 0 HG12 ILE A 10 18.207 23.280 25.797 1.00 0.00 H new ATOM 0 HG13 ILE A 10 18.146 24.995 25.444 1.00 0.00 H new ATOM 0 HG21 ILE A 10 16.871 25.872 23.698 1.00 0.00 H new ATOM 0 HG22 ILE A 10 15.745 24.878 22.744 1.00 0.00 H new ATOM 0 HG23 ILE A 10 15.290 25.419 24.377 1.00 0.00 H new ATOM 0 HD11 ILE A 10 17.295 24.535 27.703 1.00 0.00 H new ATOM 0 HD12 ILE A 10 15.999 25.186 26.672 1.00 0.00 H new ATOM 0 HD13 ILE A 10 16.061 23.444 27.030 1.00 0.00 H new ATOM 137 N GLY A 11 13.860 22.999 23.046 1.00 0.00 N ATOM 138 CA GLY A 11 13.093 22.828 21.829 1.00 0.00 C ATOM 139 C GLY A 11 13.904 22.924 20.544 1.00 0.00 C ATOM 140 O GLY A 11 13.681 22.275 19.524 1.00 0.00 O ATOM 0 H GLY A 11 13.483 23.690 23.695 1.00 0.00 H new ATOM 0 HA2 GLY A 11 12.601 21.856 21.860 1.00 0.00 H new ATOM 0 HA3 GLY A 11 12.307 23.582 21.803 1.00 0.00 H new ATOM 144 N GLN A 12 14.821 23.894 20.544 1.00 0.00 N ATOM 145 CA GLN A 12 15.849 24.157 19.557 1.00 0.00 C ATOM 146 C GLN A 12 16.823 22.993 19.442 1.00 0.00 C ATOM 147 O GLN A 12 16.696 22.147 18.561 1.00 0.00 O ATOM 148 CB GLN A 12 16.579 25.469 19.835 1.00 0.00 C ATOM 149 CG GLN A 12 17.320 25.986 18.606 1.00 0.00 C ATOM 150 CD GLN A 12 18.278 27.127 18.920 1.00 0.00 C ATOM 151 OE1 GLN A 12 19.428 27.162 18.489 1.00 0.00 O ATOM 152 NE2 GLN A 12 17.843 28.133 19.681 1.00 0.00 N ATOM 0 H GLN A 12 14.859 24.571 21.306 1.00 0.00 H new ATOM 0 HA GLN A 12 15.349 24.263 18.594 1.00 0.00 H new ATOM 0 HB2 GLN A 12 15.861 26.219 20.167 1.00 0.00 H new ATOM 0 HB3 GLN A 12 17.288 25.323 20.650 1.00 0.00 H new ATOM 0 HG2 GLN A 12 17.878 25.166 18.154 1.00 0.00 H new ATOM 0 HG3 GLN A 12 16.593 26.323 17.867 1.00 0.00 H new ATOM 0 HE21 GLN A 12 16.891 28.121 20.047 1.00 0.00 H new ATOM 0 HE22 GLN A 12 18.462 28.914 19.896 1.00 0.00 H new ATOM 161 N THR A 13 17.826 22.841 20.312 1.00 0.00 N ATOM 162 CA THR A 13 18.939 21.930 20.139 1.00 0.00 C ATOM 163 C THR A 13 19.152 20.879 21.219 1.00 0.00 C ATOM 164 O THR A 13 18.458 20.895 22.234 1.00 0.00 O ATOM 165 CB THR A 13 20.229 22.642 19.746 1.00 0.00 C ATOM 166 OG1 THR A 13 20.194 23.937 20.302 1.00 0.00 O ATOM 167 CG2 THR A 13 20.350 22.909 18.248 1.00 0.00 C ATOM 0 H THR A 13 17.878 23.371 21.182 1.00 0.00 H new ATOM 0 HA THR A 13 18.616 21.328 19.290 1.00 0.00 H new ATOM 0 HB THR A 13 21.041 21.999 20.084 1.00 0.00 H new ATOM 0 HG1 THR A 13 21.015 24.417 20.065 1.00 0.00 H new ATOM 0 HG21 THR A 13 21.292 23.418 18.044 1.00 0.00 H new ATOM 0 HG22 THR A 13 20.324 21.963 17.707 1.00 0.00 H new ATOM 0 HG23 THR A 13 19.521 23.537 17.922 1.00 0.00 H new ATOM 175 N TYR A 14 20.158 20.023 21.032 1.00 0.00 N ATOM 176 CA TYR A 14 20.363 18.678 21.532 1.00 0.00 C ATOM 177 C TYR A 14 21.588 18.577 22.429 1.00 0.00 C ATOM 178 O TYR A 14 22.285 19.556 22.687 1.00 0.00 O ATOM 179 CB TYR A 14 20.358 17.708 20.354 1.00 0.00 C ATOM 180 CG TYR A 14 19.342 17.845 19.246 1.00 0.00 C ATOM 181 CD1 TYR A 14 19.378 18.982 18.428 1.00 0.00 C ATOM 182 CD2 TYR A 14 18.427 16.842 18.904 1.00 0.00 C ATOM 183 CE1 TYR A 14 18.414 19.292 17.462 1.00 0.00 C ATOM 184 CE2 TYR A 14 17.454 17.047 17.919 1.00 0.00 C ATOM 185 CZ TYR A 14 17.442 18.292 17.259 1.00 0.00 C ATOM 186 OH TYR A 14 16.441 18.585 16.380 1.00 0.00 O ATOM 0 H TYR A 14 20.947 20.302 20.449 1.00 0.00 H new ATOM 0 HA TYR A 14 19.540 18.397 22.189 1.00 0.00 H new ATOM 0 HB2 TYR A 14 21.344 17.759 19.893 1.00 0.00 H new ATOM 0 HB3 TYR A 14 20.250 16.704 20.766 1.00 0.00 H new ATOM 0 HD1 TYR A 14 20.205 19.665 18.551 1.00 0.00 H new ATOM 0 HD2 TYR A 14 18.473 15.890 19.411 1.00 0.00 H new ATOM 0 HE1 TYR A 14 18.415 20.224 16.916 1.00 0.00 H new ATOM 0 HE2 TYR A 14 16.737 16.278 17.673 1.00 0.00 H new ATOM 0 HH TYR A 14 15.828 17.823 16.317 1.00 0.00 H new ATOM 196 N PHE A 15 21.788 17.445 23.108 1.00 0.00 N ATOM 197 CA PHE A 15 22.831 17.213 24.087 1.00 0.00 C ATOM 198 C PHE A 15 24.179 17.593 23.492 1.00 0.00 C ATOM 199 O PHE A 15 24.464 17.315 22.329 1.00 0.00 O ATOM 200 CB PHE A 15 22.853 15.793 24.645 1.00 0.00 C ATOM 201 CG PHE A 15 21.928 15.594 25.823 1.00 0.00 C ATOM 202 CD1 PHE A 15 20.590 15.971 25.647 1.00 0.00 C ATOM 203 CD2 PHE A 15 22.403 15.224 27.085 1.00 0.00 C ATOM 204 CE1 PHE A 15 19.677 15.822 26.698 1.00 0.00 C ATOM 205 CE2 PHE A 15 21.528 15.194 28.178 1.00 0.00 C ATOM 206 CZ PHE A 15 20.176 15.489 27.962 1.00 0.00 C ATOM 0 H PHE A 15 21.191 16.628 22.977 1.00 0.00 H new ATOM 0 HA PHE A 15 22.610 17.850 24.944 1.00 0.00 H new ATOM 0 HB2 PHE A 15 22.576 15.096 23.854 1.00 0.00 H new ATOM 0 HB3 PHE A 15 23.871 15.545 24.946 1.00 0.00 H new ATOM 0 HD1 PHE A 15 20.263 16.376 24.701 1.00 0.00 H new ATOM 0 HD2 PHE A 15 23.442 14.962 27.217 1.00 0.00 H new ATOM 0 HE1 PHE A 15 18.618 15.960 26.538 1.00 0.00 H new ATOM 0 HE2 PHE A 15 21.888 14.949 29.166 1.00 0.00 H new ATOM 0 HZ PHE A 15 19.495 15.458 28.800 1.00 0.00 H new ATOM 216 N GLU A 16 25.007 18.272 24.288 1.00 0.00 N ATOM 217 CA GLU A 16 26.306 18.845 23.999 1.00 0.00 C ATOM 218 C GLU A 16 27.235 17.899 23.252 1.00 0.00 C ATOM 219 O GLU A 16 27.399 16.793 23.763 1.00 0.00 O ATOM 220 CB GLU A 16 26.850 19.315 25.345 1.00 0.00 C ATOM 221 CG GLU A 16 28.240 19.924 25.193 1.00 0.00 C ATOM 222 CD GLU A 16 28.611 20.566 26.522 1.00 0.00 C ATOM 223 OE1 GLU A 16 28.617 19.835 27.536 1.00 0.00 O1- ATOM 224 OE2 GLU A 16 28.888 21.785 26.519 1.00 0.00 O ATOM 0 H GLU A 16 24.746 18.449 25.258 1.00 0.00 H new ATOM 0 HA GLU A 16 26.223 19.680 23.303 1.00 0.00 H new ATOM 0 HB2 GLU A 16 26.172 20.051 25.778 1.00 0.00 H new ATOM 0 HB3 GLU A 16 26.892 18.474 26.038 1.00 0.00 H new ATOM 0 HG2 GLU A 16 28.966 19.157 24.923 1.00 0.00 H new ATOM 0 HG3 GLU A 16 28.247 20.666 24.394 1.00 0.00 H new ATOM 231 N GLU A 17 27.811 18.231 22.094 1.00 0.00 N ATOM 232 CA GLU A 17 28.503 17.316 21.209 1.00 0.00 C ATOM 233 C GLU A 17 29.927 17.837 21.076 1.00 0.00 C ATOM 234 O GLU A 17 30.874 17.195 21.526 1.00 0.00 O ATOM 235 CB GLU A 17 27.769 17.382 19.873 1.00 0.00 C ATOM 236 CG GLU A 17 28.437 16.508 18.815 1.00 0.00 C ATOM 237 CD GLU A 17 28.249 15.004 18.954 1.00 0.00 C ATOM 238 OE1 GLU A 17 28.927 14.413 19.823 1.00 0.00 O ATOM 239 OE2 GLU A 17 27.454 14.414 18.192 1.00 0.00 O1- ATOM 0 H GLU A 17 27.803 19.188 21.741 1.00 0.00 H new ATOM 0 HA GLU A 17 28.526 16.286 21.566 1.00 0.00 H new ATOM 0 HB2 GLU A 17 26.736 17.062 20.010 1.00 0.00 H new ATOM 0 HB3 GLU A 17 27.739 18.415 19.525 1.00 0.00 H new ATOM 0 HG2 GLU A 17 28.061 16.809 17.837 1.00 0.00 H new ATOM 0 HG3 GLU A 17 29.506 16.720 18.824 1.00 0.00 H new ATOM 246 N SER A 18 30.130 19.006 20.466 1.00 0.00 N ATOM 247 CA SER A 18 31.467 19.539 20.302 1.00 0.00 C ATOM 248 C SER A 18 31.533 21.057 20.393 1.00 0.00 C ATOM 249 O SER A 18 30.503 21.664 20.106 1.00 0.00 O ATOM 250 CB SER A 18 32.068 19.095 18.971 1.00 0.00 C ATOM 251 OG SER A 18 33.326 19.705 18.792 1.00 0.00 O ATOM 0 H SER A 18 29.387 19.591 20.083 1.00 0.00 H new ATOM 0 HA SER A 18 32.045 19.136 21.134 1.00 0.00 H new ATOM 0 HB2 SER A 18 32.173 18.010 18.952 1.00 0.00 H new ATOM 0 HB3 SER A 18 31.402 19.365 18.152 1.00 0.00 H new ATOM 0 HG SER A 18 33.711 19.417 17.938 1.00 0.00 H new ATOM 257 N ARG A 19 32.681 21.643 20.738 1.00 0.00 N ATOM 258 CA ARG A 19 32.942 23.068 20.686 1.00 0.00 C ATOM 259 C ARG A 19 34.289 23.428 20.074 1.00 0.00 C ATOM 260 O ARG A 19 34.656 24.590 19.925 1.00 0.00 O ATOM 261 CB ARG A 19 32.781 23.644 22.089 1.00 0.00 C ATOM 262 CG ARG A 19 32.214 25.061 22.056 1.00 0.00 C ATOM 263 CD ARG A 19 32.152 25.695 23.444 1.00 0.00 C ATOM 264 NE ARG A 19 31.237 26.835 23.435 1.00 0.00 N ATOM 265 CZ ARG A 19 31.430 28.115 23.087 1.00 0.00 C ATOM 266 NH1 ARG A 19 32.606 28.498 22.571 1.00 0.00 N1+ ATOM 267 NH2 ARG A 19 30.540 29.077 23.364 1.00 0.00 N ATOM 0 H ARG A 19 33.482 21.109 21.074 1.00 0.00 H new ATOM 0 HA ARG A 19 32.213 23.517 20.012 1.00 0.00 H new ATOM 0 HB2 ARG A 19 32.122 23.002 22.673 1.00 0.00 H new ATOM 0 HB3 ARG A 19 33.748 23.650 22.593 1.00 0.00 H new ATOM 0 HG2 ARG A 19 32.829 25.681 21.404 1.00 0.00 H new ATOM 0 HG3 ARG A 19 31.213 25.039 21.624 1.00 0.00 H new ATOM 0 HD2 ARG A 19 31.819 24.958 24.175 1.00 0.00 H new ATOM 0 HD3 ARG A 19 33.147 26.020 23.749 1.00 0.00 H new ATOM 0 HE ARG A 19 30.290 26.620 23.747 1.00 0.00 H new ATOM 0 HH11 ARG A 19 33.353 27.816 22.443 1.00 0.00 H new ATOM 0 HH12 ARG A 19 32.754 29.472 22.306 1.00 0.00 H new ATOM 0 HH21 ARG A 19 29.677 28.847 23.857 1.00 0.00 H new ATOM 0 HH22 ARG A 19 30.725 30.040 23.082 1.00 0.00 H new ATOM 281 N ILE A 20 34.987 22.454 19.485 1.00 0.00 N ATOM 282 CA ILE A 20 36.423 22.402 19.304 1.00 0.00 C ATOM 283 C ILE A 20 36.930 23.560 18.457 1.00 0.00 C ATOM 284 O ILE A 20 36.428 23.792 17.360 1.00 0.00 O ATOM 285 CB ILE A 20 36.857 21.010 18.855 1.00 0.00 C ATOM 286 CG1 ILE A 20 36.524 19.960 19.911 1.00 0.00 C ATOM 287 CG2 ILE A 20 38.342 20.982 18.504 1.00 0.00 C ATOM 288 CD1 ILE A 20 36.657 18.539 19.372 1.00 0.00 C ATOM 0 H ILE A 20 34.525 21.631 19.100 1.00 0.00 H new ATOM 0 HA ILE A 20 36.917 22.555 20.264 1.00 0.00 H new ATOM 0 HB ILE A 20 36.296 20.764 17.953 1.00 0.00 H new ATOM 0 HG12 ILE A 20 37.187 20.086 20.767 1.00 0.00 H new ATOM 0 HG13 ILE A 20 35.507 20.117 20.269 1.00 0.00 H new ATOM 0 HG21 ILE A 20 38.622 19.977 18.188 1.00 0.00 H new ATOM 0 HG22 ILE A 20 38.538 21.685 17.695 1.00 0.00 H new ATOM 0 HG23 ILE A 20 38.928 21.264 19.379 1.00 0.00 H new ATOM 0 HD11 ILE A 20 36.410 17.827 20.159 1.00 0.00 H new ATOM 0 HD12 ILE A 20 35.975 18.403 18.533 1.00 0.00 H new ATOM 0 HD13 ILE A 20 37.681 18.371 19.039 1.00 0.00 H new ATOM 300 N ASN A 21 37.857 24.352 19.002 1.00 0.00 N ATOM 301 CA ASN A 21 38.363 25.586 18.435 1.00 0.00 C ATOM 302 C ASN A 21 39.866 25.719 18.633 1.00 0.00 C ATOM 303 O ASN A 21 40.359 25.742 19.758 1.00 0.00 O ATOM 304 CB ASN A 21 37.523 26.749 18.955 1.00 0.00 C ATOM 305 CG ASN A 21 38.089 28.059 18.426 1.00 0.00 C ATOM 306 OD1 ASN A 21 38.539 28.196 17.290 1.00 0.00 O ATOM 307 ND2 ASN A 21 38.320 29.020 19.324 1.00 0.00 N ATOM 0 H ASN A 21 38.292 24.130 19.898 1.00 0.00 H new ATOM 0 HA ASN A 21 38.252 25.588 17.351 1.00 0.00 H new ATOM 0 HB2 ASN A 21 36.487 26.634 18.638 1.00 0.00 H new ATOM 0 HB3 ASN A 21 37.524 26.754 20.045 1.00 0.00 H new ATOM 0 HD21 ASN A 21 38.859 29.845 19.061 1.00 0.00 H new ATOM 0 HD22 ASN A 21 37.957 28.929 20.273 1.00 0.00 H new ATOM 314 N GLN A 22 40.636 25.768 17.543 1.00 0.00 N ATOM 315 CA GLN A 22 42.065 26.002 17.567 1.00 0.00 C ATOM 316 C GLN A 22 42.442 27.468 17.733 1.00 0.00 C ATOM 317 O GLN A 22 43.592 27.758 18.053 1.00 0.00 O ATOM 318 CB GLN A 22 42.667 25.461 16.274 1.00 0.00 C ATOM 319 CG GLN A 22 42.716 23.953 16.048 1.00 0.00 C ATOM 320 CD GLN A 22 41.392 23.378 15.566 1.00 0.00 C ATOM 321 OE1 GLN A 22 40.944 23.601 14.443 1.00 0.00 O ATOM 322 NE2 GLN A 22 40.726 22.519 16.341 1.00 0.00 N ATOM 0 H GLN A 22 40.265 25.642 16.601 1.00 0.00 H new ATOM 0 HA GLN A 22 42.463 25.486 18.440 1.00 0.00 H new ATOM 0 HB2 GLN A 22 42.111 25.899 15.445 1.00 0.00 H new ATOM 0 HB3 GLN A 22 43.688 25.836 16.206 1.00 0.00 H new ATOM 0 HG2 GLN A 22 43.491 23.726 15.316 1.00 0.00 H new ATOM 0 HG3 GLN A 22 43.002 23.461 16.978 1.00 0.00 H new ATOM 0 HE21 GLN A 22 41.067 22.309 17.279 1.00 0.00 H new ATOM 0 HE22 GLN A 22 39.876 22.073 15.995 1.00 0.00 H new ATOM 331 N ASP A 23 41.515 28.375 17.415 1.00 0.00 N ATOM 332 CA ASP A 23 41.682 29.804 17.245 1.00 0.00 C ATOM 333 C ASP A 23 40.670 30.679 17.970 1.00 0.00 C ATOM 334 O ASP A 23 40.849 30.849 19.195 1.00 0.00 O ATOM 335 CB ASP A 23 41.668 30.003 15.732 1.00 0.00 C ATOM 336 CG ASP A 23 41.956 31.418 15.250 1.00 0.00 C ATOM 337 OD1 ASP A 23 42.466 32.255 16.024 1.00 0.00 O1- ATOM 338 OD2 ASP A 23 41.679 31.714 14.067 1.00 0.00 O ATOM 339 OXT ASP A 23 39.609 30.981 17.380 1.00 0.00 O ATOM 0 H ASP A 23 40.547 28.094 17.258 1.00 0.00 H new ATOM 0 HA ASP A 23 42.610 30.134 17.712 1.00 0.00 H new ATOM 0 HB2 ASP A 23 42.403 29.331 15.289 1.00 0.00 H new ATOM 0 HB3 ASP A 23 40.691 29.702 15.353 1.00 0.00 H new TER 344 ASP A 23