USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 206 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 Single : A 1 GLU N :NH3+ -162:sc= -0.351 (180deg=-1.37!) USER MOD Single : A 6 GLN : amide:sc= 0.0675 X(o=0.067,f=0) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 SER OG : rot 118:sc= -0.32 USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 SER OG : rot -67:sc= 1.21 USER MOD Single : A 31 GLN :FLIP amide:sc= -3.57 F(o=-5.3,f=-3.6) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -4.972 1.856 -11.031 1.00 0.00 N ATOM 2 CA GLU A 1 -5.686 2.578 -12.117 1.00 0.00 C ATOM 3 C GLU A 1 -4.710 3.092 -13.170 1.00 0.00 C ATOM 4 O GLU A 1 -3.494 3.020 -12.992 1.00 0.00 O ATOM 5 CB GLU A 1 -6.460 3.745 -11.500 1.00 0.00 C ATOM 6 CG GLU A 1 -7.276 3.357 -10.277 1.00 0.00 C ATOM 7 CD GLU A 1 -7.761 4.560 -9.493 1.00 0.00 C ATOM 8 OE1 GLU A 1 -8.780 5.159 -9.896 1.00 0.00 O ATOM 9 OE2 GLU A 1 -7.122 4.903 -8.476 1.00 0.00 O ATOM 0 H1 GLU A 1 -5.647 1.266 -10.504 1.00 0.00 H new ATOM 0 H2 GLU A 1 -4.233 1.252 -11.443 1.00 0.00 H new ATOM 0 H3 GLU A 1 -4.536 2.544 -10.385 1.00 0.00 H new ATOM 0 HA GLU A 1 -6.373 1.892 -12.612 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -5.757 4.530 -11.223 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -7.127 4.166 -12.253 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -8.134 2.763 -10.591 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -6.671 2.724 -9.627 1.00 0.00 H new ATOM 18 N ALA A 2 -5.249 3.613 -14.268 1.00 0.00 N ATOM 19 CA ALA A 2 -4.423 4.140 -15.352 1.00 0.00 C ATOM 20 C ALA A 2 -4.533 5.644 -15.464 1.00 0.00 C ATOM 21 O ALA A 2 -3.847 6.289 -16.257 1.00 0.00 O ATOM 22 CB ALA A 2 -4.822 3.513 -16.657 1.00 0.00 C ATOM 0 H ALA A 2 -6.253 3.682 -14.432 1.00 0.00 H new ATOM 0 HA ALA A 2 -3.387 3.892 -15.121 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -4.200 3.913 -17.458 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -4.687 2.433 -16.598 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -5.868 3.737 -16.864 1.00 0.00 H new ATOM 28 N GLU A 3 -5.400 6.178 -14.662 1.00 0.00 N ATOM 29 CA GLU A 3 -5.644 7.608 -14.619 1.00 0.00 C ATOM 30 C GLU A 3 -4.569 8.330 -13.861 1.00 0.00 C ATOM 31 O GLU A 3 -4.437 9.552 -13.906 1.00 0.00 O ATOM 32 CB GLU A 3 -6.939 7.873 -13.933 1.00 0.00 C ATOM 33 CG GLU A 3 -8.162 7.365 -14.680 1.00 0.00 C ATOM 34 CD GLU A 3 -9.311 7.022 -13.753 1.00 0.00 C ATOM 35 OE1 GLU A 3 -9.900 7.954 -13.169 1.00 0.00 O ATOM 36 OE2 GLU A 3 -9.623 5.820 -13.614 1.00 0.00 O ATOM 0 H GLU A 3 -5.969 5.640 -14.009 1.00 0.00 H new ATOM 0 HA GLU A 3 -5.660 7.967 -15.648 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -6.914 7.412 -12.946 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -7.042 8.947 -13.780 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -8.489 8.123 -15.392 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -7.889 6.481 -15.257 1.00 0.00 H new ATOM 43 N ASP A 4 -3.800 7.535 -13.208 1.00 0.00 N ATOM 44 CA ASP A 4 -2.672 7.989 -12.435 1.00 0.00 C ATOM 45 C ASP A 4 -1.465 7.670 -13.237 1.00 0.00 C ATOM 46 O ASP A 4 -0.320 7.914 -12.859 1.00 0.00 O ATOM 47 CB ASP A 4 -2.623 7.271 -11.103 1.00 0.00 C ATOM 48 CG ASP A 4 -1.491 7.752 -10.216 1.00 0.00 C ATOM 49 OD1 ASP A 4 -1.477 8.951 -9.869 1.00 0.00 O ATOM 50 OD2 ASP A 4 -0.620 6.928 -9.869 1.00 0.00 O ATOM 0 H ASP A 4 -3.930 6.524 -13.188 1.00 0.00 H new ATOM 0 HA ASP A 4 -2.739 9.057 -12.225 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -3.571 7.414 -10.584 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -2.513 6.201 -11.277 1.00 0.00 H new ATOM 55 N LEU A 5 -1.780 7.106 -14.369 1.00 0.00 N ATOM 56 CA LEU A 5 -0.788 6.704 -15.316 1.00 0.00 C ATOM 57 C LEU A 5 -0.428 7.865 -16.212 1.00 0.00 C ATOM 58 O LEU A 5 0.720 8.031 -16.625 1.00 0.00 O ATOM 59 CB LEU A 5 -1.234 5.505 -16.122 1.00 0.00 C ATOM 60 CG LEU A 5 -0.276 4.313 -16.048 1.00 0.00 C ATOM 61 CD1 LEU A 5 0.718 4.441 -14.899 1.00 0.00 C ATOM 62 CD2 LEU A 5 -1.063 3.044 -15.887 1.00 0.00 C ATOM 0 H LEU A 5 -2.739 6.913 -14.659 1.00 0.00 H new ATOM 0 HA LEU A 5 0.102 6.399 -14.766 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -2.217 5.190 -15.772 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -1.347 5.803 -17.164 1.00 0.00 H new ATOM 0 HG LEU A 5 0.293 4.293 -16.977 1.00 0.00 H new ATOM 0 HD11 LEU A 5 1.376 3.572 -14.888 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.313 5.345 -15.032 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.177 4.498 -13.955 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -0.380 2.196 -15.834 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.650 3.094 -14.970 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -1.731 2.919 -16.739 1.00 0.00 H new ATOM 74 N GLN A 6 -1.438 8.674 -16.497 1.00 0.00 N ATOM 75 CA GLN A 6 -1.283 9.843 -17.332 1.00 0.00 C ATOM 76 C GLN A 6 -2.473 10.742 -17.157 1.00 0.00 C ATOM 77 O GLN A 6 -3.389 10.789 -17.978 1.00 0.00 O ATOM 78 CB GLN A 6 -1.109 9.485 -18.785 1.00 0.00 C ATOM 79 CG GLN A 6 -1.233 8.020 -19.064 1.00 0.00 C ATOM 80 CD GLN A 6 -2.544 7.671 -19.721 1.00 0.00 C ATOM 81 OE1 GLN A 6 -2.587 7.034 -20.774 1.00 0.00 O ATOM 82 NE2 GLN A 6 -3.627 8.099 -19.087 1.00 0.00 N ATOM 0 H GLN A 6 -2.388 8.533 -16.152 1.00 0.00 H new ATOM 0 HA GLN A 6 -0.376 10.361 -17.020 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -1.853 10.022 -19.374 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -0.130 9.828 -19.119 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -0.412 7.704 -19.707 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -1.138 7.465 -18.130 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -3.535 8.623 -18.217 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -4.552 7.904 -19.469 1.00 0.00 H new ATOM 91 N VAL A 7 -2.443 11.423 -16.052 1.00 0.00 N ATOM 92 CA VAL A 7 -3.497 12.323 -15.664 1.00 0.00 C ATOM 93 C VAL A 7 -3.727 13.391 -16.727 1.00 0.00 C ATOM 94 O VAL A 7 -4.869 13.744 -17.020 1.00 0.00 O ATOM 95 CB VAL A 7 -3.189 12.977 -14.306 1.00 0.00 C ATOM 96 CG1 VAL A 7 -3.468 11.992 -13.186 1.00 0.00 C ATOM 97 CG2 VAL A 7 -1.743 13.441 -14.244 1.00 0.00 C ATOM 0 H VAL A 7 -1.676 11.371 -15.381 1.00 0.00 H new ATOM 0 HA VAL A 7 -4.411 11.738 -15.565 1.00 0.00 H new ATOM 0 HB VAL A 7 -3.832 13.849 -14.188 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -3.248 12.460 -12.227 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -4.517 11.697 -13.214 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -2.840 11.110 -13.312 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -1.549 13.900 -13.274 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -1.080 12.586 -14.380 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -1.561 14.170 -15.033 1.00 0.00 H new ATOM 107 N GLY A 8 -2.646 13.877 -17.332 1.00 0.00 N ATOM 108 CA GLY A 8 -2.785 14.867 -18.385 1.00 0.00 C ATOM 109 C GLY A 8 -1.943 16.109 -18.172 1.00 0.00 C ATOM 110 O GLY A 8 -2.428 17.228 -18.342 1.00 0.00 O ATOM 0 H GLY A 8 -1.687 13.606 -17.115 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.511 14.412 -19.337 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -3.833 15.158 -18.461 1.00 0.00 H new ATOM 114 N GLN A 9 -0.680 15.923 -17.798 1.00 0.00 N ATOM 115 CA GLN A 9 0.216 17.051 -17.565 1.00 0.00 C ATOM 116 C GLN A 9 -0.210 17.821 -16.327 1.00 0.00 C ATOM 117 O GLN A 9 0.239 18.943 -16.092 1.00 0.00 O ATOM 118 CB GLN A 9 0.236 17.978 -18.782 1.00 0.00 C ATOM 119 CG GLN A 9 0.344 17.234 -20.102 1.00 0.00 C ATOM 120 CD GLN A 9 0.022 18.113 -21.294 1.00 0.00 C ATOM 121 OE1 GLN A 9 -1.045 17.997 -21.896 1.00 0.00 O ATOM 122 NE2 GLN A 9 0.947 19.000 -21.642 1.00 0.00 N ATOM 0 H GLN A 9 -0.256 15.007 -17.651 1.00 0.00 H new ATOM 0 HA GLN A 9 1.222 16.663 -17.405 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -0.672 18.581 -18.786 1.00 0.00 H new ATOM 0 HB3 GLN A 9 1.076 18.667 -18.691 1.00 0.00 H new ATOM 0 HG2 GLN A 9 1.354 16.837 -20.210 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -0.334 16.381 -20.091 1.00 0.00 H new ATOM 0 HE21 GLN A 9 1.818 19.062 -21.115 1.00 0.00 H new ATOM 0 HE22 GLN A 9 0.787 19.619 -22.437 1.00 0.00 H new ATOM 131 N VAL A 10 -1.071 17.203 -15.528 1.00 0.00 N ATOM 132 CA VAL A 10 -1.548 17.822 -14.304 1.00 0.00 C ATOM 133 C VAL A 10 -0.533 17.613 -13.191 1.00 0.00 C ATOM 134 O VAL A 10 -0.417 18.439 -12.286 1.00 0.00 O ATOM 135 CB VAL A 10 -2.946 17.287 -13.867 1.00 0.00 C ATOM 136 CG1 VAL A 10 -3.524 16.334 -14.900 1.00 0.00 C ATOM 137 CG2 VAL A 10 -2.889 16.613 -12.500 1.00 0.00 C ATOM 0 H VAL A 10 -1.451 16.274 -15.708 1.00 0.00 H new ATOM 0 HA VAL A 10 -1.665 18.887 -14.503 1.00 0.00 H new ATOM 0 HB VAL A 10 -3.605 18.152 -13.791 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -4.499 15.980 -14.564 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -3.635 16.853 -15.852 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -2.853 15.484 -15.026 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -3.882 16.253 -12.230 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -2.196 15.772 -12.537 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.548 17.331 -11.754 1.00 0.00 H new ATOM 147 N GLU A 11 0.203 16.503 -13.256 1.00 0.00 N ATOM 148 CA GLU A 11 1.188 16.202 -12.259 1.00 0.00 C ATOM 149 C GLU A 11 2.080 15.122 -12.803 1.00 0.00 C ATOM 150 O GLU A 11 3.302 15.205 -12.719 1.00 0.00 O ATOM 151 CB GLU A 11 0.527 15.727 -10.992 1.00 0.00 C ATOM 152 CG GLU A 11 0.763 14.276 -10.856 1.00 0.00 C ATOM 153 CD GLU A 11 0.361 13.703 -9.510 1.00 0.00 C ATOM 154 OE1 GLU A 11 -0.831 13.806 -9.153 1.00 0.00 O ATOM 155 OE2 GLU A 11 1.239 13.151 -8.815 1.00 0.00 O ATOM 0 H GLU A 11 0.123 15.806 -13.997 1.00 0.00 H new ATOM 0 HA GLU A 11 1.766 17.096 -12.024 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.932 16.259 -10.131 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.542 15.936 -11.021 1.00 0.00 H new ATOM 0 HG2 GLU A 11 0.212 13.755 -11.639 1.00 0.00 H new ATOM 0 HG3 GLU A 11 1.821 14.074 -11.023 1.00 0.00 H new ATOM 162 N LEU A 12 1.445 14.113 -13.400 1.00 0.00 N ATOM 163 CA LEU A 12 2.158 13.040 -13.989 1.00 0.00 C ATOM 164 C LEU A 12 3.259 12.506 -13.084 1.00 0.00 C ATOM 165 O LEU A 12 3.052 11.590 -12.288 1.00 0.00 O ATOM 166 CB LEU A 12 2.723 13.587 -15.254 1.00 0.00 C ATOM 167 CG LEU A 12 1.867 13.345 -16.430 1.00 0.00 C ATOM 168 CD1 LEU A 12 2.344 14.248 -17.533 1.00 0.00 C ATOM 169 CD2 LEU A 12 2.004 11.888 -16.790 1.00 0.00 C ATOM 0 H LEU A 12 0.430 14.040 -13.475 1.00 0.00 H new ATOM 0 HA LEU A 12 1.499 12.190 -14.166 1.00 0.00 H new ATOM 0 HB2 LEU A 12 2.877 14.660 -15.140 1.00 0.00 H new ATOM 0 HB3 LEU A 12 3.702 13.141 -15.429 1.00 0.00 H new ATOM 0 HG LEU A 12 0.815 13.560 -16.244 1.00 0.00 H new ATOM 0 HD11 LEU A 12 1.730 14.094 -18.420 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.264 15.287 -17.213 1.00 0.00 H new ATOM 0 HD13 LEU A 12 3.384 14.019 -17.767 1.00 0.00 H new ATOM 0 HD21 LEU A 12 1.384 11.668 -17.659 1.00 0.00 H new ATOM 0 HD22 LEU A 12 3.046 11.667 -17.023 1.00 0.00 H new ATOM 0 HD23 LEU A 12 1.682 11.274 -15.949 1.00 0.00 H new ATOM 181 N GLY A 13 4.426 13.094 -13.236 1.00 0.00 N ATOM 182 CA GLY A 13 5.576 12.711 -12.471 1.00 0.00 C ATOM 183 C GLY A 13 6.336 13.902 -11.922 1.00 0.00 C ATOM 184 O GLY A 13 7.556 13.851 -11.771 1.00 0.00 O ATOM 0 H GLY A 13 4.597 13.852 -13.897 1.00 0.00 H new ATOM 0 HA2 GLY A 13 5.262 12.073 -11.645 1.00 0.00 H new ATOM 0 HA3 GLY A 13 6.242 12.117 -13.097 1.00 0.00 H new ATOM 188 N GLY A 14 5.615 14.979 -11.631 1.00 0.00 N ATOM 189 CA GLY A 14 6.249 16.175 -11.107 1.00 0.00 C ATOM 190 C GLY A 14 5.803 16.501 -9.696 1.00 0.00 C ATOM 191 O GLY A 14 4.887 17.298 -9.495 1.00 0.00 O ATOM 0 H GLY A 14 4.604 15.046 -11.748 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.331 16.044 -11.121 1.00 0.00 H new ATOM 0 HA3 GLY A 14 6.022 17.018 -11.760 1.00 0.00 H new ATOM 195 N GLY A 15 6.453 15.883 -8.717 1.00 0.00 N ATOM 196 CA GLY A 15 6.111 16.121 -7.335 1.00 0.00 C ATOM 197 C GLY A 15 6.108 14.840 -6.519 1.00 0.00 C ATOM 198 O GLY A 15 5.159 14.063 -6.580 1.00 0.00 O ATOM 0 H GLY A 15 7.214 15.219 -8.861 1.00 0.00 H new ATOM 0 HA2 GLY A 15 6.822 16.825 -6.902 1.00 0.00 H new ATOM 0 HA3 GLY A 15 5.127 16.588 -7.280 1.00 0.00 H new ATOM 202 N PRO A 16 7.161 14.588 -5.731 1.00 0.00 N ATOM 203 CA PRO A 16 7.252 13.392 -4.892 1.00 0.00 C ATOM 204 C PRO A 16 5.996 13.182 -4.105 1.00 0.00 C ATOM 205 O PRO A 16 5.453 12.084 -3.978 1.00 0.00 O ATOM 206 CB PRO A 16 8.414 13.705 -3.940 1.00 0.00 C ATOM 207 CG PRO A 16 8.746 15.145 -4.165 1.00 0.00 C ATOM 208 CD PRO A 16 8.338 15.438 -5.575 1.00 0.00 C ATOM 0 HA PRO A 16 7.400 12.487 -5.481 1.00 0.00 H new ATOM 0 HB2 PRO A 16 8.129 13.526 -2.903 1.00 0.00 H new ATOM 0 HB3 PRO A 16 9.273 13.068 -4.149 1.00 0.00 H new ATOM 0 HG2 PRO A 16 8.212 15.785 -3.462 1.00 0.00 H new ATOM 0 HG3 PRO A 16 9.810 15.329 -4.019 1.00 0.00 H new ATOM 0 HD2 PRO A 16 8.103 16.492 -5.721 1.00 0.00 H new ATOM 0 HD3 PRO A 16 9.122 15.184 -6.288 1.00 0.00 H new ATOM 216 N GLY A 17 5.574 14.286 -3.611 1.00 0.00 N ATOM 217 CA GLY A 17 4.365 14.376 -2.815 1.00 0.00 C ATOM 218 C GLY A 17 3.189 14.844 -3.644 1.00 0.00 C ATOM 219 O GLY A 17 2.248 15.449 -3.131 1.00 0.00 O ATOM 0 H GLY A 17 6.052 15.178 -3.739 1.00 0.00 H new ATOM 0 HA2 GLY A 17 4.141 13.402 -2.381 1.00 0.00 H new ATOM 0 HA3 GLY A 17 4.524 15.065 -1.986 1.00 0.00 H new ATOM 223 N ALA A 18 3.262 14.569 -4.943 1.00 0.00 N ATOM 224 CA ALA A 18 2.233 14.959 -5.882 1.00 0.00 C ATOM 225 C ALA A 18 1.019 14.062 -5.819 1.00 0.00 C ATOM 226 O ALA A 18 0.006 14.281 -6.482 1.00 0.00 O ATOM 227 CB ALA A 18 2.814 14.960 -7.270 1.00 0.00 C ATOM 0 H ALA A 18 4.042 14.068 -5.368 1.00 0.00 H new ATOM 0 HA ALA A 18 1.892 15.959 -5.613 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.046 15.253 -7.986 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.642 15.667 -7.317 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.175 13.961 -7.514 1.00 0.00 H new ATOM 233 N GLY A 19 1.162 13.066 -5.012 1.00 0.00 N ATOM 234 CA GLY A 19 0.113 12.084 -4.805 1.00 0.00 C ATOM 235 C GLY A 19 0.246 10.892 -5.730 1.00 0.00 C ATOM 236 O GLY A 19 -0.605 10.667 -6.591 1.00 0.00 O ATOM 0 H GLY A 19 2.008 12.895 -4.468 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.139 11.742 -3.770 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.858 12.555 -4.961 1.00 0.00 H new ATOM 240 N SER A 20 1.320 10.127 -5.556 1.00 0.00 N ATOM 241 CA SER A 20 1.564 8.952 -6.385 1.00 0.00 C ATOM 242 C SER A 20 2.860 8.256 -5.973 1.00 0.00 C ATOM 243 O SER A 20 3.387 8.499 -4.887 1.00 0.00 O ATOM 244 CB SER A 20 1.627 9.353 -7.863 1.00 0.00 C ATOM 245 OG SER A 20 0.663 8.648 -8.624 1.00 0.00 O ATOM 0 H SER A 20 2.034 10.300 -4.849 1.00 0.00 H new ATOM 0 HA SER A 20 0.740 8.254 -6.241 1.00 0.00 H new ATOM 0 HB2 SER A 20 1.458 10.425 -7.960 1.00 0.00 H new ATOM 0 HB3 SER A 20 2.624 9.151 -8.256 1.00 0.00 H new ATOM 0 HG SER A 20 0.028 9.283 -9.017 1.00 0.00 H new ATOM 251 N LEU A 21 3.370 7.393 -6.848 1.00 0.00 N ATOM 252 CA LEU A 21 4.606 6.663 -6.582 1.00 0.00 C ATOM 253 C LEU A 21 4.431 5.682 -5.426 1.00 0.00 C ATOM 254 O LEU A 21 3.962 6.045 -4.347 1.00 0.00 O ATOM 255 CB LEU A 21 5.751 7.637 -6.284 1.00 0.00 C ATOM 256 CG LEU A 21 6.680 7.923 -7.464 1.00 0.00 C ATOM 257 CD1 LEU A 21 7.673 9.020 -7.109 1.00 0.00 C ATOM 258 CD2 LEU A 21 7.410 6.657 -7.886 1.00 0.00 C ATOM 0 H LEU A 21 2.944 7.182 -7.751 1.00 0.00 H new ATOM 0 HA LEU A 21 4.855 6.091 -7.476 1.00 0.00 H new ATOM 0 HB2 LEU A 21 5.326 8.579 -5.939 1.00 0.00 H new ATOM 0 HB3 LEU A 21 6.345 7.236 -5.463 1.00 0.00 H new ATOM 0 HG LEU A 21 6.075 8.267 -8.303 1.00 0.00 H new ATOM 0 HD11 LEU A 21 8.326 9.210 -7.961 1.00 0.00 H new ATOM 0 HD12 LEU A 21 7.132 9.932 -6.856 1.00 0.00 H new ATOM 0 HD13 LEU A 21 8.273 8.705 -6.255 1.00 0.00 H new ATOM 0 HD21 LEU A 21 8.067 6.879 -8.727 1.00 0.00 H new ATOM 0 HD22 LEU A 21 8.003 6.283 -7.051 1.00 0.00 H new ATOM 0 HD23 LEU A 21 6.684 5.900 -8.183 1.00 0.00 H new ATOM 270 N GLN A 22 4.805 4.432 -5.677 1.00 0.00 N ATOM 271 CA GLN A 22 4.693 3.368 -4.687 1.00 0.00 C ATOM 272 C GLN A 22 5.993 3.117 -3.895 1.00 0.00 C ATOM 273 O GLN A 22 5.951 2.446 -2.865 1.00 0.00 O ATOM 274 CB GLN A 22 4.291 2.078 -5.388 1.00 0.00 C ATOM 275 CG GLN A 22 5.386 1.543 -6.292 1.00 0.00 C ATOM 276 CD GLN A 22 5.540 0.038 -6.196 1.00 0.00 C ATOM 277 OE1 GLN A 22 4.853 -0.713 -6.888 1.00 0.00 O ATOM 278 NE2 GLN A 22 6.445 -0.410 -5.334 1.00 0.00 N ATOM 0 H GLN A 22 5.193 4.129 -6.570 1.00 0.00 H new ATOM 0 HA GLN A 22 3.940 3.690 -3.967 1.00 0.00 H new ATOM 0 HB2 GLN A 22 4.041 1.325 -4.641 1.00 0.00 H new ATOM 0 HB3 GLN A 22 3.391 2.254 -5.977 1.00 0.00 H new ATOM 0 HG2 GLN A 22 5.166 1.817 -7.324 1.00 0.00 H new ATOM 0 HG3 GLN A 22 6.332 2.018 -6.031 1.00 0.00 H new ATOM 0 HE21 GLN A 22 6.992 0.249 -4.781 1.00 0.00 H new ATOM 0 HE22 GLN A 22 6.593 -1.413 -5.225 1.00 0.00 H new ATOM 287 N PRO A 23 7.170 3.628 -4.335 1.00 0.00 N ATOM 288 CA PRO A 23 8.423 3.404 -3.607 1.00 0.00 C ATOM 289 C PRO A 23 8.464 4.181 -2.333 1.00 0.00 C ATOM 290 O PRO A 23 9.129 3.843 -1.353 1.00 0.00 O ATOM 291 CB PRO A 23 9.473 3.922 -4.565 1.00 0.00 C ATOM 292 CG PRO A 23 8.792 4.943 -5.380 1.00 0.00 C ATOM 293 CD PRO A 23 7.391 4.461 -5.536 1.00 0.00 C ATOM 0 HA PRO A 23 8.560 2.361 -3.323 1.00 0.00 H new ATOM 0 HB2 PRO A 23 10.319 4.350 -4.027 1.00 0.00 H new ATOM 0 HB3 PRO A 23 9.865 3.119 -5.189 1.00 0.00 H new ATOM 0 HG2 PRO A 23 8.819 5.917 -4.892 1.00 0.00 H new ATOM 0 HG3 PRO A 23 9.277 5.059 -6.349 1.00 0.00 H new ATOM 0 HD2 PRO A 23 6.685 5.290 -5.583 1.00 0.00 H new ATOM 0 HD3 PRO A 23 7.266 3.884 -6.452 1.00 0.00 H new ATOM 301 N LEU A 24 7.723 5.220 -2.406 1.00 0.00 N ATOM 302 CA LEU A 24 7.555 6.166 -1.325 1.00 0.00 C ATOM 303 C LEU A 24 6.374 5.772 -0.444 1.00 0.00 C ATOM 304 O LEU A 24 5.717 6.623 0.155 1.00 0.00 O ATOM 305 CB LEU A 24 7.345 7.570 -1.887 1.00 0.00 C ATOM 306 CG LEU A 24 6.198 7.713 -2.891 1.00 0.00 C ATOM 307 CD1 LEU A 24 4.855 7.691 -2.177 1.00 0.00 C ATOM 308 CD2 LEU A 24 6.353 8.994 -3.694 1.00 0.00 C ATOM 0 H LEU A 24 7.190 5.461 -3.241 1.00 0.00 H new ATOM 0 HA LEU A 24 8.458 6.158 -0.715 1.00 0.00 H new ATOM 0 HB2 LEU A 24 7.164 8.252 -1.056 1.00 0.00 H new ATOM 0 HB3 LEU A 24 8.268 7.892 -2.368 1.00 0.00 H new ATOM 0 HG LEU A 24 6.235 6.867 -3.578 1.00 0.00 H new ATOM 0 HD11 LEU A 24 4.053 7.794 -2.908 1.00 0.00 H new ATOM 0 HD12 LEU A 24 4.742 6.747 -1.644 1.00 0.00 H new ATOM 0 HD13 LEU A 24 4.807 8.516 -1.467 1.00 0.00 H new ATOM 0 HD21 LEU A 24 5.530 9.081 -4.403 1.00 0.00 H new ATOM 0 HD22 LEU A 24 6.342 9.850 -3.019 1.00 0.00 H new ATOM 0 HD23 LEU A 24 7.298 8.971 -4.236 1.00 0.00 H new ATOM 320 N ALA A 25 6.106 4.473 -0.384 1.00 0.00 N ATOM 321 CA ALA A 25 5.002 3.949 0.401 1.00 0.00 C ATOM 322 C ALA A 25 5.495 3.243 1.660 1.00 0.00 C ATOM 323 O ALA A 25 4.785 2.414 2.231 1.00 0.00 O ATOM 324 CB ALA A 25 4.189 2.995 -0.457 1.00 0.00 C ATOM 0 H ALA A 25 6.645 3.760 -0.875 1.00 0.00 H new ATOM 0 HA ALA A 25 4.376 4.782 0.721 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.359 2.598 0.127 1.00 0.00 H new ATOM 0 HB2 ALA A 25 3.800 3.528 -1.325 1.00 0.00 H new ATOM 0 HB3 ALA A 25 4.824 2.174 -0.789 1.00 0.00 H new ATOM 330 N LEU A 26 6.715 3.564 2.087 1.00 0.00 N ATOM 331 CA LEU A 26 7.295 2.944 3.277 1.00 0.00 C ATOM 332 C LEU A 26 7.119 1.430 3.227 1.00 0.00 C ATOM 333 O LEU A 26 7.002 0.770 4.260 1.00 0.00 O ATOM 334 CB LEU A 26 6.647 3.512 4.543 1.00 0.00 C ATOM 335 CG LEU A 26 7.597 4.267 5.475 1.00 0.00 C ATOM 336 CD1 LEU A 26 6.817 4.979 6.569 1.00 0.00 C ATOM 337 CD2 LEU A 26 8.618 3.315 6.079 1.00 0.00 C ATOM 0 H LEU A 26 7.319 4.247 1.629 1.00 0.00 H new ATOM 0 HA LEU A 26 8.361 3.169 3.300 1.00 0.00 H new ATOM 0 HB2 LEU A 26 5.840 4.184 4.250 1.00 0.00 H new ATOM 0 HB3 LEU A 26 6.192 2.692 5.099 1.00 0.00 H new ATOM 0 HG LEU A 26 8.130 5.017 4.890 1.00 0.00 H new ATOM 0 HD11 LEU A 26 7.509 5.511 7.222 1.00 0.00 H new ATOM 0 HD12 LEU A 26 6.125 5.690 6.118 1.00 0.00 H new ATOM 0 HD13 LEU A 26 6.257 4.247 7.152 1.00 0.00 H new ATOM 0 HD21 LEU A 26 9.286 3.869 6.739 1.00 0.00 H new ATOM 0 HD22 LEU A 26 8.102 2.542 6.649 1.00 0.00 H new ATOM 0 HD23 LEU A 26 9.199 2.851 5.282 1.00 0.00 H new ATOM 349 N GLU A 27 7.097 0.893 2.010 1.00 0.00 N ATOM 350 CA GLU A 27 6.924 -0.534 1.789 1.00 0.00 C ATOM 351 C GLU A 27 7.459 -0.936 0.425 1.00 0.00 C ATOM 352 O GLU A 27 8.614 -0.675 0.088 1.00 0.00 O ATOM 353 CB GLU A 27 5.454 -0.928 1.901 1.00 0.00 C ATOM 354 CG GLU A 27 4.893 -0.801 3.289 1.00 0.00 C ATOM 355 CD GLU A 27 5.451 -1.837 4.246 1.00 0.00 C ATOM 356 OE1 GLU A 27 5.097 -3.027 4.105 1.00 0.00 O ATOM 357 OE2 GLU A 27 6.242 -1.459 5.135 1.00 0.00 O ATOM 0 H GLU A 27 7.199 1.436 1.153 1.00 0.00 H new ATOM 0 HA GLU A 27 7.488 -1.059 2.560 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.869 -0.305 1.225 1.00 0.00 H new ATOM 0 HB3 GLU A 27 5.338 -1.959 1.566 1.00 0.00 H new ATOM 0 HG2 GLU A 27 5.109 0.196 3.673 1.00 0.00 H new ATOM 0 HG3 GLU A 27 3.808 -0.898 3.248 1.00 0.00 H new ATOM 364 N GLY A 28 6.610 -1.586 -0.339 1.00 0.00 N ATOM 365 CA GLY A 28 6.989 -2.048 -1.660 1.00 0.00 C ATOM 366 C GLY A 28 8.002 -3.168 -1.580 1.00 0.00 C ATOM 367 O GLY A 28 8.858 -3.310 -2.452 1.00 0.00 O ATOM 0 H GLY A 28 5.651 -1.808 -0.070 1.00 0.00 H new ATOM 0 HA2 GLY A 28 6.104 -2.393 -2.195 1.00 0.00 H new ATOM 0 HA3 GLY A 28 7.405 -1.219 -2.232 1.00 0.00 H new ATOM 371 N SER A 29 7.907 -3.955 -0.512 1.00 0.00 N ATOM 372 CA SER A 29 8.820 -5.069 -0.281 1.00 0.00 C ATOM 373 C SER A 29 10.176 -4.565 0.201 1.00 0.00 C ATOM 374 O SER A 29 11.164 -5.297 0.173 1.00 0.00 O ATOM 375 CB SER A 29 8.984 -5.916 -1.548 1.00 0.00 C ATOM 376 OG SER A 29 10.071 -5.461 -2.335 1.00 0.00 O ATOM 0 H SER A 29 7.199 -3.839 0.213 1.00 0.00 H new ATOM 0 HA SER A 29 8.389 -5.699 0.497 1.00 0.00 H new ATOM 0 HB2 SER A 29 9.143 -6.959 -1.273 1.00 0.00 H new ATOM 0 HB3 SER A 29 8.066 -5.878 -2.135 1.00 0.00 H new ATOM 0 HG SER A 29 9.868 -4.571 -2.690 1.00 0.00 H new ATOM 382 N LEU A 30 10.210 -3.294 0.602 1.00 0.00 N ATOM 383 CA LEU A 30 11.431 -2.634 1.059 1.00 0.00 C ATOM 384 C LEU A 30 12.144 -2.124 -0.155 1.00 0.00 C ATOM 385 O LEU A 30 13.359 -2.236 -0.316 1.00 0.00 O ATOM 386 CB LEU A 30 12.317 -3.557 1.896 1.00 0.00 C ATOM 387 CG LEU A 30 11.755 -3.852 3.282 1.00 0.00 C ATOM 388 CD1 LEU A 30 11.552 -2.553 4.044 1.00 0.00 C ATOM 389 CD2 LEU A 30 10.439 -4.605 3.163 1.00 0.00 C ATOM 0 H LEU A 30 9.387 -2.691 0.619 1.00 0.00 H new ATOM 0 HA LEU A 30 11.177 -1.809 1.724 1.00 0.00 H new ATOM 0 HB2 LEU A 30 12.455 -4.497 1.362 1.00 0.00 H new ATOM 0 HB3 LEU A 30 13.302 -3.103 2.002 1.00 0.00 H new ATOM 0 HG LEU A 30 12.464 -4.474 3.829 1.00 0.00 H new ATOM 0 HD11 LEU A 30 11.150 -2.771 5.034 1.00 0.00 H new ATOM 0 HD12 LEU A 30 12.507 -2.038 4.145 1.00 0.00 H new ATOM 0 HD13 LEU A 30 10.853 -1.918 3.500 1.00 0.00 H new ATOM 0 HD21 LEU A 30 10.046 -4.811 4.159 1.00 0.00 H new ATOM 0 HD22 LEU A 30 9.722 -4.000 2.608 1.00 0.00 H new ATOM 0 HD23 LEU A 30 10.604 -5.545 2.637 1.00 0.00 H new ATOM 401 N GLN A 31 11.313 -1.572 -1.011 1.00 0.00 N ATOM 402 CA GLN A 31 11.717 -1.013 -2.272 1.00 0.00 C ATOM 403 C GLN A 31 12.581 -1.992 -3.065 1.00 0.00 C ATOM 404 O GLN A 31 13.823 -1.919 -2.941 1.00 0.00 O ATOM 405 CB GLN A 31 12.451 0.314 -2.070 1.00 0.00 C ATOM 406 CG GLN A 31 11.627 1.529 -2.461 1.00 0.00 C ATOM 407 CD GLN A 31 11.310 1.563 -3.943 1.00 0.00 C ATOM 408 OE1 GLN A 31 10.188 0.963 -4.323 1.00 0.00 O flip ATOM 409 NE2 GLN A 31 12.064 2.123 -4.737 1.00 0.00 N flip ATOM 410 OXT GLN A 31 12.009 -2.822 -3.803 1.00 0.00 O ATOM 0 H GLN A 31 10.310 -1.500 -0.840 1.00 0.00 H new ATOM 0 HA GLN A 31 10.814 -0.821 -2.851 1.00 0.00 H new ATOM 0 HB2 GLN A 31 12.741 0.404 -1.023 1.00 0.00 H new ATOM 0 HB3 GLN A 31 13.370 0.304 -2.656 1.00 0.00 H new ATOM 0 HG2 GLN A 31 10.696 1.531 -1.894 1.00 0.00 H new ATOM 0 HG3 GLN A 31 12.169 2.435 -2.188 1.00 0.00 H new ATOM 0 HE21 GLN A 31 12.916 2.572 -4.401 1.00 0.00 H new ATOM 0 HE22 GLN A 31 11.837 2.139 -5.731 1.00 0.00 H new TER 419 GLN A 31