USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=2 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 GLN : amide:sc= -3.8! C(o=-3.8!,f=-3.2!) USER MOD Single : A 9 GLN : amide:sc= -3.25 K(o=-3.3,f=-5.3!) USER MOD Single : A 20 SER OG : rot 70:sc= 1.13 USER MOD Single : A 22 GLN : amide:sc= -3.42! C(o=-3.4!,f=-2!) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 GLN : amide:sc= -2.89 K(o=-2.9,f=-1.4) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 11.045 25.292 16.498 1.00 0.00 N ATOM 2 CA GLU A 1 9.581 25.028 16.504 1.00 0.00 C ATOM 3 C GLU A 1 9.241 23.787 15.686 1.00 0.00 C ATOM 4 O GLU A 1 8.768 22.788 16.229 1.00 0.00 O ATOM 5 CB GLU A 1 8.864 26.252 15.930 1.00 0.00 C ATOM 6 CG GLU A 1 7.512 26.520 16.571 1.00 0.00 C ATOM 7 CD GLU A 1 7.547 27.686 17.541 1.00 0.00 C ATOM 8 OE1 GLU A 1 8.164 27.544 18.617 1.00 0.00 O ATOM 9 OE2 GLU A 1 6.957 28.740 17.222 1.00 0.00 O ATOM 0 H1 GLU A 1 11.247 26.142 17.062 1.00 0.00 H new ATOM 0 H2 GLU A 1 11.546 24.478 16.907 1.00 0.00 H new ATOM 0 H3 GLU A 1 11.367 25.441 15.520 1.00 0.00 H new ATOM 0 HA GLU A 1 9.254 24.845 17.528 1.00 0.00 H new ATOM 0 HB2 GLU A 1 9.499 27.129 16.060 1.00 0.00 H new ATOM 0 HB3 GLU A 1 8.727 26.113 14.858 1.00 0.00 H new ATOM 0 HG2 GLU A 1 6.778 26.723 15.791 1.00 0.00 H new ATOM 0 HG3 GLU A 1 7.179 25.625 17.097 1.00 0.00 H new ATOM 18 N ALA A 2 9.480 23.866 14.375 1.00 0.00 N ATOM 19 CA ALA A 2 9.196 22.745 13.452 1.00 0.00 C ATOM 20 C ALA A 2 7.751 22.726 13.008 1.00 0.00 C ATOM 21 O ALA A 2 7.333 21.908 12.191 1.00 0.00 O ATOM 22 CB ALA A 2 9.521 21.428 14.101 1.00 0.00 C ATOM 0 H ALA A 2 9.870 24.692 13.920 1.00 0.00 H new ATOM 0 HA ALA A 2 9.826 22.895 12.576 1.00 0.00 H new ATOM 0 HB1 ALA A 2 9.305 20.617 13.406 1.00 0.00 H new ATOM 0 HB2 ALA A 2 10.577 21.405 14.369 1.00 0.00 H new ATOM 0 HB3 ALA A 2 8.916 21.306 15.000 1.00 0.00 H new ATOM 28 N GLU A 3 7.009 23.635 13.556 1.00 0.00 N ATOM 29 CA GLU A 3 5.596 23.779 13.247 1.00 0.00 C ATOM 30 C GLU A 3 5.385 24.473 11.935 1.00 0.00 C ATOM 31 O GLU A 3 4.298 24.474 11.356 1.00 0.00 O ATOM 32 CB GLU A 3 4.931 24.589 14.307 1.00 0.00 C ATOM 33 CG GLU A 3 4.903 23.931 15.677 1.00 0.00 C ATOM 34 CD GLU A 3 3.950 24.620 16.635 1.00 0.00 C ATOM 35 OE1 GLU A 3 4.241 25.765 17.039 1.00 0.00 O ATOM 36 OE2 GLU A 3 2.915 24.013 16.981 1.00 0.00 O ATOM 0 H GLU A 3 7.356 24.310 14.237 1.00 0.00 H new ATOM 0 HA GLU A 3 5.170 22.777 13.193 1.00 0.00 H new ATOM 0 HB2 GLU A 3 5.443 25.548 14.389 1.00 0.00 H new ATOM 0 HB3 GLU A 3 3.907 24.799 13.998 1.00 0.00 H new ATOM 0 HG2 GLU A 3 4.611 22.886 15.568 1.00 0.00 H new ATOM 0 HG3 GLU A 3 5.907 23.939 16.101 1.00 0.00 H new ATOM 43 N ASP A 4 6.458 25.010 11.474 1.00 0.00 N ATOM 44 CA ASP A 4 6.508 25.686 10.205 1.00 0.00 C ATOM 45 C ASP A 4 7.102 24.717 9.250 1.00 0.00 C ATOM 46 O ASP A 4 7.282 24.966 8.058 1.00 0.00 O ATOM 47 CB ASP A 4 7.366 26.936 10.296 1.00 0.00 C ATOM 48 CG ASP A 4 6.653 28.089 10.976 1.00 0.00 C ATOM 49 OD1 ASP A 4 5.944 27.843 11.974 1.00 0.00 O ATOM 50 OD2 ASP A 4 6.801 29.236 10.508 1.00 0.00 O ATOM 0 H ASP A 4 7.349 24.997 11.970 1.00 0.00 H new ATOM 0 HA ASP A 4 5.516 26.006 9.886 1.00 0.00 H new ATOM 0 HB2 ASP A 4 8.279 26.705 10.844 1.00 0.00 H new ATOM 0 HB3 ASP A 4 7.665 27.240 9.293 1.00 0.00 H new ATOM 55 N LEU A 5 7.421 23.600 9.845 1.00 0.00 N ATOM 56 CA LEU A 5 8.034 22.512 9.138 1.00 0.00 C ATOM 57 C LEU A 5 7.003 21.595 8.497 1.00 0.00 C ATOM 58 O LEU A 5 7.284 20.922 7.505 1.00 0.00 O ATOM 59 CB LEU A 5 8.975 21.732 10.029 1.00 0.00 C ATOM 60 CG LEU A 5 10.416 21.666 9.513 1.00 0.00 C ATOM 61 CD1 LEU A 5 10.692 22.703 8.428 1.00 0.00 C ATOM 62 CD2 LEU A 5 11.368 21.875 10.657 1.00 0.00 C ATOM 0 H LEU A 5 7.262 23.420 10.836 1.00 0.00 H new ATOM 0 HA LEU A 5 8.623 22.951 8.333 1.00 0.00 H new ATOM 0 HB2 LEU A 5 8.976 22.183 11.021 1.00 0.00 H new ATOM 0 HB3 LEU A 5 8.594 20.717 10.141 1.00 0.00 H new ATOM 0 HG LEU A 5 10.560 20.680 9.070 1.00 0.00 H new ATOM 0 HD11 LEU A 5 11.726 22.615 8.096 1.00 0.00 H new ATOM 0 HD12 LEU A 5 10.024 22.533 7.584 1.00 0.00 H new ATOM 0 HD13 LEU A 5 10.523 23.703 8.829 1.00 0.00 H new ATOM 0 HD21 LEU A 5 12.393 21.828 10.290 1.00 0.00 H new ATOM 0 HD22 LEU A 5 11.188 22.851 11.107 1.00 0.00 H new ATOM 0 HD23 LEU A 5 11.214 21.097 11.405 1.00 0.00 H new ATOM 74 N GLN A 6 5.804 21.573 9.070 1.00 0.00 N ATOM 75 CA GLN A 6 4.726 20.741 8.555 1.00 0.00 C ATOM 76 C GLN A 6 3.930 21.453 7.480 1.00 0.00 C ATOM 77 O GLN A 6 2.845 21.026 7.086 1.00 0.00 O ATOM 78 CB GLN A 6 3.856 20.268 9.706 1.00 0.00 C ATOM 79 CG GLN A 6 2.448 20.784 9.669 1.00 0.00 C ATOM 80 CD GLN A 6 2.364 22.284 9.877 1.00 0.00 C ATOM 81 OE1 GLN A 6 2.517 22.779 10.994 1.00 0.00 O ATOM 82 NE2 GLN A 6 2.120 23.016 8.794 1.00 0.00 N ATOM 0 H GLN A 6 5.556 22.123 9.892 1.00 0.00 H new ATOM 0 HA GLN A 6 5.156 19.864 8.071 1.00 0.00 H new ATOM 0 HB2 GLN A 6 3.831 19.178 9.703 1.00 0.00 H new ATOM 0 HB3 GLN A 6 4.318 20.574 10.645 1.00 0.00 H new ATOM 0 HG2 GLN A 6 1.998 20.530 8.709 1.00 0.00 H new ATOM 0 HG3 GLN A 6 1.862 20.282 10.439 1.00 0.00 H new ATOM 0 HE21 GLN A 6 2.000 22.562 7.888 1.00 0.00 H new ATOM 0 HE22 GLN A 6 2.053 24.031 8.869 1.00 0.00 H new ATOM 91 N VAL A 7 4.486 22.534 7.003 1.00 0.00 N ATOM 92 CA VAL A 7 3.879 23.332 5.990 1.00 0.00 C ATOM 93 C VAL A 7 3.908 22.632 4.636 1.00 0.00 C ATOM 94 O VAL A 7 4.393 23.187 3.650 1.00 0.00 O ATOM 95 CB VAL A 7 4.624 24.666 5.922 1.00 0.00 C ATOM 96 CG1 VAL A 7 4.666 25.268 7.316 1.00 0.00 C ATOM 97 CG2 VAL A 7 6.036 24.444 5.401 1.00 0.00 C ATOM 0 H VAL A 7 5.390 22.885 7.318 1.00 0.00 H new ATOM 0 HA VAL A 7 2.831 23.497 6.240 1.00 0.00 H new ATOM 0 HB VAL A 7 4.111 25.347 5.243 1.00 0.00 H new ATOM 0 HG11 VAL A 7 5.194 26.221 7.285 1.00 0.00 H new ATOM 0 HG12 VAL A 7 3.649 25.429 7.674 1.00 0.00 H new ATOM 0 HG13 VAL A 7 5.185 24.587 7.991 1.00 0.00 H new ATOM 0 HG21 VAL A 7 6.561 25.398 5.355 1.00 0.00 H new ATOM 0 HG22 VAL A 7 6.569 23.768 6.070 1.00 0.00 H new ATOM 0 HG23 VAL A 7 5.991 24.006 4.404 1.00 0.00 H new ATOM 107 N GLY A 8 3.390 21.406 4.590 1.00 0.00 N ATOM 108 CA GLY A 8 3.383 20.671 3.346 1.00 0.00 C ATOM 109 C GLY A 8 2.210 21.042 2.470 1.00 0.00 C ATOM 110 O GLY A 8 2.351 21.808 1.517 1.00 0.00 O ATOM 0 H GLY A 8 2.980 20.917 5.386 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.311 20.863 2.808 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.352 19.602 3.558 1.00 0.00 H new ATOM 114 N GLN A 9 1.044 20.510 2.806 1.00 0.00 N ATOM 115 CA GLN A 9 -0.167 20.793 2.067 1.00 0.00 C ATOM 116 C GLN A 9 -1.163 21.511 2.966 1.00 0.00 C ATOM 117 O GLN A 9 -1.953 22.336 2.509 1.00 0.00 O ATOM 118 CB GLN A 9 -0.780 19.502 1.522 1.00 0.00 C ATOM 119 CG GLN A 9 0.232 18.583 0.856 1.00 0.00 C ATOM 120 CD GLN A 9 1.014 19.275 -0.244 1.00 0.00 C ATOM 121 OE1 GLN A 9 0.687 20.390 -0.647 1.00 0.00 O ATOM 122 NE2 GLN A 9 2.054 18.612 -0.737 1.00 0.00 N ATOM 0 H GLN A 9 0.916 19.875 3.594 1.00 0.00 H new ATOM 0 HA GLN A 9 0.080 21.436 1.223 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -1.263 18.966 2.339 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -1.558 19.755 0.802 1.00 0.00 H new ATOM 0 HG2 GLN A 9 0.926 18.207 1.608 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -0.286 17.719 0.440 1.00 0.00 H new ATOM 0 HE21 GLN A 9 2.289 17.689 -0.373 1.00 0.00 H new ATOM 0 HE22 GLN A 9 2.617 19.026 -1.480 1.00 0.00 H new ATOM 131 N VAL A 10 -1.112 21.188 4.254 1.00 0.00 N ATOM 132 CA VAL A 10 -1.996 21.793 5.233 1.00 0.00 C ATOM 133 C VAL A 10 -1.453 21.579 6.656 1.00 0.00 C ATOM 134 O VAL A 10 -1.443 22.506 7.465 1.00 0.00 O ATOM 135 CB VAL A 10 -3.441 21.246 5.083 1.00 0.00 C ATOM 136 CG1 VAL A 10 -3.433 19.816 4.563 1.00 0.00 C ATOM 137 CG2 VAL A 10 -4.219 21.335 6.385 1.00 0.00 C ATOM 0 H VAL A 10 -0.461 20.505 4.642 1.00 0.00 H new ATOM 0 HA VAL A 10 -2.033 22.867 5.051 1.00 0.00 H new ATOM 0 HB VAL A 10 -3.947 21.877 4.353 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -4.458 19.458 4.467 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -2.946 19.786 3.588 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -2.889 19.178 5.260 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -5.225 20.942 6.236 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -3.711 20.751 7.153 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -4.280 22.376 6.702 1.00 0.00 H new ATOM 147 N GLU A 11 -0.992 20.361 6.950 1.00 0.00 N ATOM 148 CA GLU A 11 -0.437 20.031 8.265 1.00 0.00 C ATOM 149 C GLU A 11 0.268 18.719 8.112 1.00 0.00 C ATOM 150 O GLU A 11 1.445 18.545 8.426 1.00 0.00 O ATOM 151 CB GLU A 11 -1.528 19.894 9.299 1.00 0.00 C ATOM 152 CG GLU A 11 -2.849 19.868 8.633 1.00 0.00 C ATOM 153 CD GLU A 11 -3.931 19.185 9.444 1.00 0.00 C ATOM 154 OE1 GLU A 11 -3.687 18.061 9.931 1.00 0.00 O ATOM 155 OE2 GLU A 11 -5.022 19.775 9.594 1.00 0.00 O ATOM 0 H GLU A 11 -0.992 19.583 6.291 1.00 0.00 H new ATOM 0 HA GLU A 11 0.235 20.821 8.600 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.383 18.980 9.875 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.481 20.725 10.003 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -3.159 20.891 8.421 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -2.752 19.359 7.674 1.00 0.00 H new ATOM 162 N LEU A 12 -0.505 17.817 7.546 1.00 0.00 N ATOM 163 CA LEU A 12 -0.071 16.500 7.218 1.00 0.00 C ATOM 164 C LEU A 12 1.106 16.578 6.294 1.00 0.00 C ATOM 165 O LEU A 12 2.085 15.840 6.407 1.00 0.00 O ATOM 166 CB LEU A 12 -1.194 15.807 6.525 1.00 0.00 C ATOM 167 CG LEU A 12 -1.757 16.476 5.288 1.00 0.00 C ATOM 168 CD1 LEU A 12 -1.862 15.446 4.194 1.00 0.00 C ATOM 169 CD2 LEU A 12 -3.104 17.087 5.608 1.00 0.00 C ATOM 0 H LEU A 12 -1.478 17.997 7.299 1.00 0.00 H new ATOM 0 HA LEU A 12 0.217 15.959 8.119 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -0.855 14.809 6.246 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -2.006 15.680 7.241 1.00 0.00 H new ATOM 0 HG LEU A 12 -1.102 17.280 4.952 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -2.266 15.910 3.295 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -0.873 15.040 3.980 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -2.523 14.641 4.515 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.507 17.568 4.716 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -3.788 16.306 5.940 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -2.989 17.828 6.399 1.00 0.00 H new ATOM 181 N GLY A 13 0.968 17.503 5.373 1.00 0.00 N ATOM 182 CA GLY A 13 1.991 17.744 4.376 1.00 0.00 C ATOM 183 C GLY A 13 2.593 16.468 3.815 1.00 0.00 C ATOM 184 O GLY A 13 3.754 16.452 3.407 1.00 0.00 O ATOM 0 H GLY A 13 0.150 18.107 5.292 1.00 0.00 H new ATOM 0 HA2 GLY A 13 1.563 18.326 3.559 1.00 0.00 H new ATOM 0 HA3 GLY A 13 2.784 18.349 4.817 1.00 0.00 H new ATOM 188 N GLY A 14 1.804 15.397 3.791 1.00 0.00 N ATOM 189 CA GLY A 14 2.293 14.133 3.272 1.00 0.00 C ATOM 190 C GLY A 14 1.227 13.054 3.247 1.00 0.00 C ATOM 191 O GLY A 14 1.413 11.981 3.821 1.00 0.00 O ATOM 0 H GLY A 14 0.839 15.382 4.120 1.00 0.00 H new ATOM 0 HA2 GLY A 14 2.674 14.284 2.262 1.00 0.00 H new ATOM 0 HA3 GLY A 14 3.131 13.795 3.882 1.00 0.00 H new ATOM 195 N GLY A 15 0.107 13.334 2.584 1.00 0.00 N ATOM 196 CA GLY A 15 -0.965 12.360 2.511 1.00 0.00 C ATOM 197 C GLY A 15 -1.585 12.255 1.126 1.00 0.00 C ATOM 198 O GLY A 15 -1.154 11.440 0.311 1.00 0.00 O ATOM 0 H GLY A 15 -0.075 14.213 2.099 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -0.581 11.383 2.805 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -1.740 12.627 3.230 1.00 0.00 H new ATOM 202 N PRO A 16 -2.622 13.062 0.839 1.00 0.00 N ATOM 203 CA PRO A 16 -3.313 13.037 -0.449 1.00 0.00 C ATOM 204 C PRO A 16 -2.652 13.868 -1.517 1.00 0.00 C ATOM 205 O PRO A 16 -2.258 13.383 -2.577 1.00 0.00 O ATOM 206 CB PRO A 16 -4.692 13.602 -0.114 1.00 0.00 C ATOM 207 CG PRO A 16 -4.511 14.449 1.106 1.00 0.00 C ATOM 208 CD PRO A 16 -3.213 14.044 1.763 1.00 0.00 C ATOM 0 HA PRO A 16 -3.322 12.031 -0.868 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -5.083 14.192 -0.943 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -5.407 12.800 0.071 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -4.490 15.505 0.838 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -5.346 14.312 1.793 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -2.555 14.902 1.904 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -3.385 13.609 2.747 1.00 0.00 H new ATOM 216 N GLY A 17 -2.547 15.113 -1.202 1.00 0.00 N ATOM 217 CA GLY A 17 -1.937 16.088 -2.089 1.00 0.00 C ATOM 218 C GLY A 17 -0.451 16.181 -1.857 1.00 0.00 C ATOM 219 O GLY A 17 0.134 17.264 -1.886 1.00 0.00 O ATOM 0 H GLY A 17 -2.879 15.502 -0.320 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -2.129 15.811 -3.126 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -2.394 17.065 -1.930 1.00 0.00 H new ATOM 223 N ALA A 18 0.148 15.031 -1.603 1.00 0.00 N ATOM 224 CA ALA A 18 1.543 14.926 -1.333 1.00 0.00 C ATOM 225 C ALA A 18 2.269 14.230 -2.464 1.00 0.00 C ATOM 226 O ALA A 18 2.469 14.783 -3.544 1.00 0.00 O ATOM 227 CB ALA A 18 1.712 14.211 -0.002 1.00 0.00 C ATOM 0 H ALA A 18 -0.343 14.137 -1.582 1.00 0.00 H new ATOM 0 HA ALA A 18 1.992 15.917 -1.262 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.773 14.117 0.229 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.219 14.783 0.784 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.265 13.219 -0.063 1.00 0.00 H new ATOM 233 N GLY A 19 2.649 13.022 -2.188 1.00 0.00 N ATOM 234 CA GLY A 19 3.358 12.204 -3.152 1.00 0.00 C ATOM 235 C GLY A 19 2.438 11.256 -3.893 1.00 0.00 C ATOM 236 O GLY A 19 1.956 11.571 -4.981 1.00 0.00 O ATOM 0 H GLY A 19 2.482 12.565 -1.292 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.864 12.850 -3.870 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.130 11.630 -2.639 1.00 0.00 H new ATOM 240 N SER A 20 2.193 10.090 -3.302 1.00 0.00 N ATOM 241 CA SER A 20 1.322 9.086 -3.907 1.00 0.00 C ATOM 242 C SER A 20 1.319 7.803 -3.080 1.00 0.00 C ATOM 243 O SER A 20 0.286 7.151 -2.934 1.00 0.00 O ATOM 244 CB SER A 20 1.771 8.784 -5.340 1.00 0.00 C ATOM 245 OG SER A 20 1.123 9.637 -6.268 1.00 0.00 O ATOM 0 H SER A 20 2.587 9.816 -2.402 1.00 0.00 H new ATOM 0 HA SER A 20 0.308 9.486 -3.930 1.00 0.00 H new ATOM 0 HB2 SER A 20 2.851 8.908 -5.420 1.00 0.00 H new ATOM 0 HB3 SER A 20 1.551 7.744 -5.582 1.00 0.00 H new ATOM 0 HG SER A 20 1.461 10.551 -6.164 1.00 0.00 H new ATOM 251 N LEU A 21 2.483 7.456 -2.537 1.00 0.00 N ATOM 252 CA LEU A 21 2.637 6.258 -1.710 1.00 0.00 C ATOM 253 C LEU A 21 2.502 4.980 -2.535 1.00 0.00 C ATOM 254 O LEU A 21 1.701 4.101 -2.213 1.00 0.00 O ATOM 255 CB LEU A 21 1.620 6.256 -0.564 1.00 0.00 C ATOM 256 CG LEU A 21 1.894 7.270 0.549 1.00 0.00 C ATOM 257 CD1 LEU A 21 3.169 6.913 1.295 1.00 0.00 C ATOM 258 CD2 LEU A 21 1.985 8.677 -0.024 1.00 0.00 C ATOM 0 H LEU A 21 3.342 7.992 -2.656 1.00 0.00 H new ATOM 0 HA LEU A 21 3.643 6.281 -1.291 1.00 0.00 H new ATOM 0 HB2 LEU A 21 0.630 6.452 -0.977 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.591 5.258 -0.126 1.00 0.00 H new ATOM 0 HG LEU A 21 1.064 7.239 1.255 1.00 0.00 H new ATOM 0 HD11 LEU A 21 3.347 7.645 2.082 1.00 0.00 H new ATOM 0 HD12 LEU A 21 3.066 5.922 1.738 1.00 0.00 H new ATOM 0 HD13 LEU A 21 4.009 6.915 0.601 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.180 9.386 0.781 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.795 8.722 -0.751 1.00 0.00 H new ATOM 0 HD23 LEU A 21 1.045 8.933 -0.512 1.00 0.00 H new ATOM 270 N GLN A 22 3.301 4.879 -3.592 1.00 0.00 N ATOM 271 CA GLN A 22 3.286 3.701 -4.458 1.00 0.00 C ATOM 272 C GLN A 22 4.693 3.126 -4.610 1.00 0.00 C ATOM 273 O GLN A 22 4.978 2.052 -4.078 1.00 0.00 O ATOM 274 CB GLN A 22 2.668 4.011 -5.830 1.00 0.00 C ATOM 275 CG GLN A 22 2.153 5.436 -5.970 1.00 0.00 C ATOM 276 CD GLN A 22 0.636 5.506 -5.973 1.00 0.00 C ATOM 277 OE1 GLN A 22 0.013 5.633 -7.027 1.00 0.00 O ATOM 278 NE2 GLN A 22 0.033 5.426 -4.793 1.00 0.00 N ATOM 0 H GLN A 22 3.968 5.598 -3.871 1.00 0.00 H new ATOM 0 HA GLN A 22 2.656 2.950 -3.982 1.00 0.00 H new ATOM 0 HB2 GLN A 22 3.415 3.828 -6.603 1.00 0.00 H new ATOM 0 HB3 GLN A 22 1.845 3.319 -6.011 1.00 0.00 H new ATOM 0 HG2 GLN A 22 2.540 6.041 -5.151 1.00 0.00 H new ATOM 0 HG3 GLN A 22 2.536 5.869 -6.894 1.00 0.00 H new ATOM 0 HE21 GLN A 22 0.587 5.321 -3.943 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -0.984 5.469 -4.736 1.00 0.00 H new ATOM 287 N PRO A 23 5.619 3.830 -5.297 1.00 0.00 N ATOM 288 CA PRO A 23 6.990 3.353 -5.437 1.00 0.00 C ATOM 289 C PRO A 23 7.625 3.229 -4.093 1.00 0.00 C ATOM 290 O PRO A 23 8.359 2.295 -3.769 1.00 0.00 O ATOM 291 CB PRO A 23 7.685 4.459 -6.222 1.00 0.00 C ATOM 292 CG PRO A 23 6.606 5.236 -6.860 1.00 0.00 C ATOM 293 CD PRO A 23 5.440 5.143 -5.939 1.00 0.00 C ATOM 0 HA PRO A 23 7.049 2.378 -5.921 1.00 0.00 H new ATOM 0 HB2 PRO A 23 8.284 5.089 -5.564 1.00 0.00 H new ATOM 0 HB3 PRO A 23 8.362 4.043 -6.968 1.00 0.00 H new ATOM 0 HG2 PRO A 23 6.906 6.273 -7.008 1.00 0.00 H new ATOM 0 HG3 PRO A 23 6.362 4.832 -7.842 1.00 0.00 H new ATOM 0 HD2 PRO A 23 5.439 5.951 -5.208 1.00 0.00 H new ATOM 0 HD3 PRO A 23 4.495 5.201 -6.479 1.00 0.00 H new ATOM 301 N LEU A 24 7.291 4.219 -3.342 1.00 0.00 N ATOM 302 CA LEU A 24 7.743 4.380 -1.980 1.00 0.00 C ATOM 303 C LEU A 24 6.748 3.745 -1.016 1.00 0.00 C ATOM 304 O LEU A 24 6.996 2.668 -0.474 1.00 0.00 O ATOM 305 CB LEU A 24 7.925 5.864 -1.659 1.00 0.00 C ATOM 306 CG LEU A 24 8.356 6.743 -2.837 1.00 0.00 C ATOM 307 CD1 LEU A 24 8.172 8.215 -2.501 1.00 0.00 C ATOM 308 CD2 LEU A 24 9.802 6.456 -3.211 1.00 0.00 C ATOM 0 H LEU A 24 6.677 4.970 -3.657 1.00 0.00 H new ATOM 0 HA LEU A 24 8.704 3.878 -1.866 1.00 0.00 H new ATOM 0 HB2 LEU A 24 6.986 6.251 -1.264 1.00 0.00 H new ATOM 0 HB3 LEU A 24 8.667 5.959 -0.866 1.00 0.00 H new ATOM 0 HG LEU A 24 7.725 6.507 -3.694 1.00 0.00 H new ATOM 0 HD11 LEU A 24 8.483 8.824 -3.350 1.00 0.00 H new ATOM 0 HD12 LEU A 24 7.122 8.409 -2.281 1.00 0.00 H new ATOM 0 HD13 LEU A 24 8.778 8.468 -1.631 1.00 0.00 H new ATOM 0 HD21 LEU A 24 10.093 7.088 -4.050 1.00 0.00 H new ATOM 0 HD22 LEU A 24 10.447 6.665 -2.358 1.00 0.00 H new ATOM 0 HD23 LEU A 24 9.903 5.408 -3.494 1.00 0.00 H new ATOM 320 N ALA A 25 5.611 4.410 -0.822 1.00 0.00 N ATOM 321 CA ALA A 25 4.566 3.904 0.059 1.00 0.00 C ATOM 322 C ALA A 25 5.129 3.408 1.387 1.00 0.00 C ATOM 323 O ALA A 25 4.531 2.547 2.032 1.00 0.00 O ATOM 324 CB ALA A 25 3.817 2.777 -0.639 1.00 0.00 C ATOM 0 H ALA A 25 5.392 5.302 -1.265 1.00 0.00 H new ATOM 0 HA ALA A 25 3.885 4.727 0.279 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.035 2.398 0.019 1.00 0.00 H new ATOM 0 HB2 ALA A 25 3.367 3.153 -1.558 1.00 0.00 H new ATOM 0 HB3 ALA A 25 4.512 1.972 -0.879 1.00 0.00 H new ATOM 330 N LEU A 26 6.291 3.932 1.787 1.00 0.00 N ATOM 331 CA LEU A 26 6.926 3.506 3.033 1.00 0.00 C ATOM 332 C LEU A 26 6.882 1.983 3.141 1.00 0.00 C ATOM 333 O LEU A 26 6.778 1.421 4.231 1.00 0.00 O ATOM 334 CB LEU A 26 6.227 4.145 4.237 1.00 0.00 C ATOM 335 CG LEU A 26 7.044 5.212 4.968 1.00 0.00 C ATOM 336 CD1 LEU A 26 6.288 5.720 6.187 1.00 0.00 C ATOM 337 CD2 LEU A 26 8.402 4.657 5.373 1.00 0.00 C ATOM 0 H LEU A 26 6.806 4.645 1.270 1.00 0.00 H new ATOM 0 HA LEU A 26 7.966 3.832 3.028 1.00 0.00 H new ATOM 0 HB2 LEU A 26 5.292 4.593 3.900 1.00 0.00 H new ATOM 0 HB3 LEU A 26 5.967 3.359 4.946 1.00 0.00 H new ATOM 0 HG LEU A 26 7.203 6.050 4.290 1.00 0.00 H new ATOM 0 HD11 LEU A 26 6.884 6.478 6.695 1.00 0.00 H new ATOM 0 HD12 LEU A 26 5.340 6.155 5.872 1.00 0.00 H new ATOM 0 HD13 LEU A 26 6.098 4.891 6.869 1.00 0.00 H new ATOM 0 HD21 LEU A 26 8.970 5.429 5.892 1.00 0.00 H new ATOM 0 HD22 LEU A 26 8.263 3.802 6.035 1.00 0.00 H new ATOM 0 HD23 LEU A 26 8.947 4.342 4.483 1.00 0.00 H new ATOM 349 N GLU A 27 6.936 1.333 1.982 1.00 0.00 N ATOM 350 CA GLU A 27 6.875 -0.114 1.900 1.00 0.00 C ATOM 351 C GLU A 27 7.262 -0.584 0.501 1.00 0.00 C ATOM 352 O GLU A 27 8.277 -0.156 -0.050 1.00 0.00 O ATOM 353 CB GLU A 27 5.477 -0.585 2.295 1.00 0.00 C ATOM 354 CG GLU A 27 5.425 -2.032 2.760 1.00 0.00 C ATOM 355 CD GLU A 27 4.233 -2.783 2.201 1.00 0.00 C ATOM 356 OE1 GLU A 27 3.087 -2.377 2.491 1.00 0.00 O ATOM 357 OE2 GLU A 27 4.444 -3.777 1.474 1.00 0.00 O ATOM 0 H GLU A 27 7.023 1.798 1.078 1.00 0.00 H new ATOM 0 HA GLU A 27 7.590 -0.554 2.595 1.00 0.00 H new ATOM 0 HB2 GLU A 27 5.099 0.056 3.091 1.00 0.00 H new ATOM 0 HB3 GLU A 27 4.808 -0.463 1.443 1.00 0.00 H new ATOM 0 HG2 GLU A 27 6.342 -2.539 2.460 1.00 0.00 H new ATOM 0 HG3 GLU A 27 5.388 -2.058 3.849 1.00 0.00 H new ATOM 364 N GLY A 28 6.467 -1.474 -0.058 1.00 0.00 N ATOM 365 CA GLY A 28 6.750 -2.006 -1.376 1.00 0.00 C ATOM 366 C GLY A 28 7.725 -3.161 -1.309 1.00 0.00 C ATOM 367 O GLY A 28 8.432 -3.449 -2.275 1.00 0.00 O ATOM 0 H GLY A 28 5.622 -1.843 0.378 1.00 0.00 H new ATOM 0 HA2 GLY A 28 5.822 -2.338 -1.843 1.00 0.00 H new ATOM 0 HA3 GLY A 28 7.160 -1.218 -2.007 1.00 0.00 H new ATOM 371 N SER A 29 7.768 -3.814 -0.150 1.00 0.00 N ATOM 372 CA SER A 29 8.665 -4.941 0.079 1.00 0.00 C ATOM 373 C SER A 29 10.087 -4.463 0.343 1.00 0.00 C ATOM 374 O SER A 29 11.025 -5.258 0.360 1.00 0.00 O ATOM 375 CB SER A 29 8.642 -5.912 -1.105 1.00 0.00 C ATOM 376 OG SER A 29 8.782 -7.252 -0.669 1.00 0.00 O ATOM 0 H SER A 29 7.185 -3.577 0.652 1.00 0.00 H new ATOM 0 HA SER A 29 8.310 -5.470 0.964 1.00 0.00 H new ATOM 0 HB2 SER A 29 7.706 -5.800 -1.652 1.00 0.00 H new ATOM 0 HB3 SER A 29 9.447 -5.666 -1.797 1.00 0.00 H new ATOM 0 HG SER A 29 8.763 -7.852 -1.444 1.00 0.00 H new ATOM 382 N LEU A 30 10.230 -3.151 0.510 1.00 0.00 N ATOM 383 CA LEU A 30 11.525 -2.515 0.736 1.00 0.00 C ATOM 384 C LEU A 30 12.160 -2.314 -0.604 1.00 0.00 C ATOM 385 O LEU A 30 13.346 -2.556 -0.831 1.00 0.00 O ATOM 386 CB LEU A 30 12.416 -3.328 1.678 1.00 0.00 C ATOM 387 CG LEU A 30 11.934 -3.327 3.125 1.00 0.00 C ATOM 388 CD1 LEU A 30 11.835 -1.899 3.636 1.00 0.00 C ATOM 389 CD2 LEU A 30 10.585 -4.018 3.231 1.00 0.00 C ATOM 0 H LEU A 30 9.448 -2.496 0.492 1.00 0.00 H new ATOM 0 HA LEU A 30 11.387 -1.557 1.237 1.00 0.00 H new ATOM 0 HB2 LEU A 30 12.465 -4.357 1.321 1.00 0.00 H new ATOM 0 HB3 LEU A 30 13.430 -2.929 1.641 1.00 0.00 H new ATOM 0 HG LEU A 30 12.652 -3.873 3.737 1.00 0.00 H new ATOM 0 HD11 LEU A 30 11.490 -1.906 4.670 1.00 0.00 H new ATOM 0 HD12 LEU A 30 12.815 -1.425 3.583 1.00 0.00 H new ATOM 0 HD13 LEU A 30 11.129 -1.341 3.022 1.00 0.00 H new ATOM 0 HD21 LEU A 30 10.253 -4.010 4.269 1.00 0.00 H new ATOM 0 HD22 LEU A 30 9.857 -3.492 2.613 1.00 0.00 H new ATOM 0 HD23 LEU A 30 10.676 -5.048 2.887 1.00 0.00 H new ATOM 401 N GLN A 31 11.294 -1.871 -1.489 1.00 0.00 N ATOM 402 CA GLN A 31 11.617 -1.606 -2.861 1.00 0.00 C ATOM 403 C GLN A 31 12.251 -2.823 -3.529 1.00 0.00 C ATOM 404 O GLN A 31 13.470 -3.030 -3.345 1.00 0.00 O ATOM 405 CB GLN A 31 12.538 -0.390 -2.982 1.00 0.00 C ATOM 406 CG GLN A 31 12.118 0.782 -2.110 1.00 0.00 C ATOM 407 CD GLN A 31 11.646 1.973 -2.921 1.00 0.00 C ATOM 408 OE1 GLN A 31 12.236 2.312 -3.947 1.00 0.00 O ATOM 409 NE2 GLN A 31 10.575 2.614 -2.467 1.00 0.00 N ATOM 410 OXT GLN A 31 11.524 -3.559 -4.228 1.00 0.00 O ATOM 0 H GLN A 31 10.318 -1.682 -1.260 1.00 0.00 H new ATOM 0 HA GLN A 31 10.684 -1.385 -3.379 1.00 0.00 H new ATOM 0 HB2 GLN A 31 13.553 -0.685 -2.715 1.00 0.00 H new ATOM 0 HB3 GLN A 31 12.564 -0.067 -4.023 1.00 0.00 H new ATOM 0 HG2 GLN A 31 11.319 0.464 -1.440 1.00 0.00 H new ATOM 0 HG3 GLN A 31 12.958 1.083 -1.484 1.00 0.00 H new ATOM 0 HE21 GLN A 31 10.116 2.299 -1.612 1.00 0.00 H new ATOM 0 HE22 GLN A 31 10.211 3.421 -2.973 1.00 0.00 H new TER 419 GLN A 31