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 Set 1.1: A 22 GLN : amide:sc= -0.0743 X(o=1,f=1.1) USER MOD Set 1.2: A 31 GLN : amide:sc= 1.07 K(o=1,f=-2.9!) USER MOD Single : A 1 GLU N :NH3+ -106:sc= -0.0203 (180deg=-0.134) USER MOD Single : A 6 GLN :FLIP amide:sc= -2 F(o=-3!,f=-2) USER MOD Single : A 9 GLN : amide:sc= -0.772 X(o=-0.77,f=-0.84) USER MOD Single : A 20 SER OG : rot -160:sc= -0.852 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -9.158 -11.134 -1.594 1.00 0.00 N ATOM 2 CA GLU A 1 -8.311 -11.921 -2.527 1.00 0.00 C ATOM 3 C GLU A 1 -7.107 -11.110 -2.996 1.00 0.00 C ATOM 4 O GLU A 1 -6.802 -11.069 -4.188 1.00 0.00 O ATOM 5 CB GLU A 1 -9.167 -12.340 -3.725 1.00 0.00 C ATOM 6 CG GLU A 1 -10.232 -13.369 -3.382 1.00 0.00 C ATOM 7 CD GLU A 1 -11.589 -13.021 -3.963 1.00 0.00 C ATOM 8 OE1 GLU A 1 -11.917 -11.817 -4.024 1.00 0.00 O ATOM 9 OE2 GLU A 1 -12.322 -13.951 -4.359 1.00 0.00 O ATOM 0 H1 GLU A 1 -9.023 -11.483 -0.624 1.00 0.00 H new ATOM 0 H2 GLU A 1 -8.887 -10.131 -1.642 1.00 0.00 H new ATOM 0 H3 GLU A 1 -10.158 -11.236 -1.863 1.00 0.00 H new ATOM 0 HA GLU A 1 -7.931 -12.802 -2.010 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -9.649 -11.456 -4.143 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -8.518 -12.746 -4.501 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -9.921 -14.345 -3.754 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -10.316 -13.452 -2.298 1.00 0.00 H new ATOM 18 N ALA A 2 -6.433 -10.460 -2.044 1.00 0.00 N ATOM 19 CA ALA A 2 -5.246 -9.630 -2.347 1.00 0.00 C ATOM 20 C ALA A 2 -5.628 -8.243 -2.812 1.00 0.00 C ATOM 21 O ALA A 2 -4.783 -7.385 -3.062 1.00 0.00 O ATOM 22 CB ALA A 2 -4.401 -10.280 -3.406 1.00 0.00 C ATOM 0 H ALA A 2 -6.682 -10.487 -1.055 1.00 0.00 H new ATOM 0 HA ALA A 2 -4.680 -9.543 -1.419 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -3.533 -9.654 -3.614 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -4.068 -11.257 -3.057 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -4.988 -10.401 -4.316 1.00 0.00 H new ATOM 28 N GLU A 3 -6.902 -8.047 -2.923 1.00 0.00 N ATOM 29 CA GLU A 3 -7.455 -6.774 -3.350 1.00 0.00 C ATOM 30 C GLU A 3 -7.480 -5.780 -2.228 1.00 0.00 C ATOM 31 O GLU A 3 -7.680 -4.580 -2.410 1.00 0.00 O ATOM 32 CB GLU A 3 -8.854 -6.967 -3.822 1.00 0.00 C ATOM 33 CG GLU A 3 -8.984 -7.808 -5.081 1.00 0.00 C ATOM 34 CD GLU A 3 -10.052 -7.286 -6.022 1.00 0.00 C ATOM 35 OE1 GLU A 3 -10.281 -6.058 -6.037 1.00 0.00 O ATOM 36 OE2 GLU A 3 -10.660 -8.106 -6.742 1.00 0.00 O ATOM 0 H GLU A 3 -7.603 -8.760 -2.722 1.00 0.00 H new ATOM 0 HA GLU A 3 -6.820 -6.395 -4.151 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -9.431 -7.437 -3.025 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -9.300 -5.990 -4.005 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -8.026 -7.829 -5.600 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -9.219 -8.836 -4.804 1.00 0.00 H new ATOM 43 N ASP A 4 -7.233 -6.308 -1.087 1.00 0.00 N ATOM 44 CA ASP A 4 -7.161 -5.537 0.125 1.00 0.00 C ATOM 45 C ASP A 4 -5.716 -5.389 0.433 1.00 0.00 C ATOM 46 O ASP A 4 -5.294 -4.779 1.416 1.00 0.00 O ATOM 47 CB ASP A 4 -7.874 -6.250 1.256 1.00 0.00 C ATOM 48 CG ASP A 4 -9.381 -6.105 1.184 1.00 0.00 C ATOM 49 OD1 ASP A 4 -9.902 -5.078 1.665 1.00 0.00 O ATOM 50 OD2 ASP A 4 -10.040 -7.019 0.645 1.00 0.00 O ATOM 0 H ASP A 4 -7.070 -7.306 -0.953 1.00 0.00 H new ATOM 0 HA ASP A 4 -7.645 -4.567 0.006 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -7.614 -7.308 1.234 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -7.521 -5.855 2.208 1.00 0.00 H new ATOM 55 N LEU A 5 -4.976 -5.985 -0.461 1.00 0.00 N ATOM 56 CA LEU A 5 -3.544 -5.989 -0.382 1.00 0.00 C ATOM 57 C LEU A 5 -2.988 -4.696 -0.935 1.00 0.00 C ATOM 58 O LEU A 5 -2.035 -4.130 -0.399 1.00 0.00 O ATOM 59 CB LEU A 5 -2.945 -7.185 -1.086 1.00 0.00 C ATOM 60 CG LEU A 5 -1.993 -8.008 -0.216 1.00 0.00 C ATOM 61 CD1 LEU A 5 -2.176 -7.719 1.271 1.00 0.00 C ATOM 62 CD2 LEU A 5 -2.221 -9.470 -0.468 1.00 0.00 C ATOM 0 H LEU A 5 -5.352 -6.483 -1.268 1.00 0.00 H new ATOM 0 HA LEU A 5 -3.266 -6.068 0.669 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -3.752 -7.830 -1.434 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -2.408 -6.842 -1.970 1.00 0.00 H new ATOM 0 HG LEU A 5 -0.975 -7.727 -0.487 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -1.479 -8.326 1.848 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -1.983 -6.664 1.463 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -3.197 -7.960 1.566 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.543 -10.056 0.152 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -3.251 -9.726 -0.220 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.035 -9.691 -1.519 1.00 0.00 H new ATOM 74 N GLN A 6 -3.619 -4.233 -2.011 1.00 0.00 N ATOM 75 CA GLN A 6 -3.241 -2.995 -2.679 1.00 0.00 C ATOM 76 C GLN A 6 -3.706 -3.044 -4.128 1.00 0.00 C ATOM 77 O GLN A 6 -2.949 -3.358 -5.044 1.00 0.00 O ATOM 78 CB GLN A 6 -1.727 -2.742 -2.556 1.00 0.00 C ATOM 79 CG GLN A 6 -1.086 -2.046 -3.747 1.00 0.00 C ATOM 80 CD GLN A 6 -0.276 -3.004 -4.599 1.00 0.00 C ATOM 81 OE1 GLN A 6 -0.708 -4.263 -4.650 1.00 0.00 O flip ATOM 82 NE2 GLN A 6 0.725 -2.622 -5.207 1.00 0.00 N flip ATOM 0 H GLN A 6 -4.410 -4.709 -2.444 1.00 0.00 H new ATOM 0 HA GLN A 6 -3.732 -2.152 -2.194 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -1.547 -2.141 -1.665 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -1.227 -3.698 -2.402 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -1.862 -1.585 -4.358 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -0.441 -1.242 -3.393 1.00 0.00 H new ATOM 0 HE21 GLN A 6 1.021 -1.648 -5.141 1.00 0.00 H new ATOM 0 HE22 GLN A 6 1.257 -3.279 -5.777 1.00 0.00 H new ATOM 91 N VAL A 7 -4.981 -2.755 -4.310 1.00 0.00 N ATOM 92 CA VAL A 7 -5.590 -2.780 -5.609 1.00 0.00 C ATOM 93 C VAL A 7 -5.075 -1.650 -6.492 1.00 0.00 C ATOM 94 O VAL A 7 -5.058 -1.769 -7.717 1.00 0.00 O ATOM 95 CB VAL A 7 -7.122 -2.720 -5.493 1.00 0.00 C ATOM 96 CG1 VAL A 7 -7.641 -4.080 -5.077 1.00 0.00 C ATOM 97 CG2 VAL A 7 -7.555 -1.664 -4.485 1.00 0.00 C ATOM 0 H VAL A 7 -5.617 -2.497 -3.555 1.00 0.00 H new ATOM 0 HA VAL A 7 -5.314 -3.722 -6.083 1.00 0.00 H new ATOM 0 HB VAL A 7 -7.538 -2.446 -6.463 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -8.727 -4.045 -4.993 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -7.359 -4.821 -5.825 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -7.211 -4.354 -4.114 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -8.643 -1.644 -4.424 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -7.141 -1.904 -3.506 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -7.191 -0.687 -4.803 1.00 0.00 H new ATOM 107 N GLY A 8 -4.633 -0.562 -5.868 1.00 0.00 N ATOM 108 CA GLY A 8 -4.102 0.554 -6.624 1.00 0.00 C ATOM 109 C GLY A 8 -3.036 1.306 -5.856 1.00 0.00 C ATOM 110 O GLY A 8 -1.844 1.043 -6.011 1.00 0.00 O ATOM 0 H GLY A 8 -4.634 -0.435 -4.856 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -3.683 0.189 -7.562 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -4.913 1.236 -6.881 1.00 0.00 H new ATOM 114 N GLN A 9 -3.469 2.236 -5.016 1.00 0.00 N ATOM 115 CA GLN A 9 -2.557 3.025 -4.208 1.00 0.00 C ATOM 116 C GLN A 9 -2.743 2.704 -2.728 1.00 0.00 C ATOM 117 O GLN A 9 -1.807 2.810 -1.936 1.00 0.00 O ATOM 118 CB GLN A 9 -2.772 4.520 -4.453 1.00 0.00 C ATOM 119 CG GLN A 9 -3.016 4.874 -5.911 1.00 0.00 C ATOM 120 CD GLN A 9 -3.066 6.370 -6.148 1.00 0.00 C ATOM 121 OE1 GLN A 9 -4.021 6.887 -6.729 1.00 0.00 O ATOM 122 NE2 GLN A 9 -2.035 7.075 -5.699 1.00 0.00 N ATOM 0 H GLN A 9 -4.454 2.462 -4.878 1.00 0.00 H new ATOM 0 HA GLN A 9 -1.538 2.770 -4.498 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -3.622 4.857 -3.860 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -1.898 5.066 -4.097 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -2.226 4.439 -6.523 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -3.955 4.427 -6.237 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -1.265 6.605 -5.223 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -2.013 8.086 -5.830 1.00 0.00 H new ATOM 131 N VAL A 10 -3.960 2.308 -2.365 1.00 0.00 N ATOM 132 CA VAL A 10 -4.275 1.966 -0.984 1.00 0.00 C ATOM 133 C VAL A 10 -5.548 1.120 -0.908 1.00 0.00 C ATOM 134 O VAL A 10 -5.611 0.150 -0.153 1.00 0.00 O ATOM 135 CB VAL A 10 -4.431 3.235 -0.107 1.00 0.00 C ATOM 136 CG1 VAL A 10 -5.053 4.375 -0.899 1.00 0.00 C ATOM 137 CG2 VAL A 10 -5.254 2.942 1.142 1.00 0.00 C ATOM 0 H VAL A 10 -4.744 2.216 -3.010 1.00 0.00 H new ATOM 0 HA VAL A 10 -3.440 1.383 -0.596 1.00 0.00 H new ATOM 0 HB VAL A 10 -3.433 3.542 0.207 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -5.150 5.252 -0.259 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -4.417 4.616 -1.750 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -6.038 4.075 -1.256 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -5.347 3.850 1.738 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -6.246 2.596 0.851 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -4.759 2.170 1.731 1.00 0.00 H new ATOM 147 N GLU A 11 -6.563 1.501 -1.679 1.00 0.00 N ATOM 148 CA GLU A 11 -7.829 0.791 -1.686 1.00 0.00 C ATOM 149 C GLU A 11 -8.621 1.201 -2.914 1.00 0.00 C ATOM 150 O GLU A 11 -9.241 0.377 -3.585 1.00 0.00 O ATOM 151 CB GLU A 11 -8.606 1.125 -0.438 1.00 0.00 C ATOM 152 CG GLU A 11 -9.562 2.211 -0.745 1.00 0.00 C ATOM 153 CD GLU A 11 -10.492 2.561 0.401 1.00 0.00 C ATOM 154 OE1 GLU A 11 -9.994 3.020 1.451 1.00 0.00 O ATOM 155 OE2 GLU A 11 -11.718 2.377 0.248 1.00 0.00 O ATOM 0 H GLU A 11 -6.528 2.303 -2.309 1.00 0.00 H new ATOM 0 HA GLU A 11 -7.648 -0.284 -1.712 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -9.139 0.244 -0.079 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -7.927 1.434 0.357 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -9.003 3.102 -1.030 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -10.160 1.920 -1.608 1.00 0.00 H new ATOM 162 N LEU A 12 -8.556 2.500 -3.196 1.00 0.00 N ATOM 163 CA LEU A 12 -9.199 3.113 -4.331 1.00 0.00 C ATOM 164 C LEU A 12 -9.222 2.175 -5.510 1.00 0.00 C ATOM 165 O LEU A 12 -10.176 2.101 -6.285 1.00 0.00 O ATOM 166 CB LEU A 12 -8.395 4.326 -4.654 1.00 0.00 C ATOM 167 CG LEU A 12 -6.912 4.098 -4.852 1.00 0.00 C ATOM 168 CD1 LEU A 12 -6.499 4.676 -6.180 1.00 0.00 C ATOM 169 CD2 LEU A 12 -6.129 4.718 -3.707 1.00 0.00 C ATOM 0 H LEU A 12 -8.038 3.164 -2.620 1.00 0.00 H new ATOM 0 HA LEU A 12 -10.236 3.363 -4.105 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -8.799 4.776 -5.561 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -8.528 5.052 -3.852 1.00 0.00 H new ATOM 0 HG LEU A 12 -6.696 3.030 -4.855 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -5.431 4.516 -6.330 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -7.055 4.186 -6.979 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -6.711 5.745 -6.193 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -5.063 4.547 -3.861 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -6.324 5.790 -3.672 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -6.438 4.262 -2.766 1.00 0.00 H new ATOM 181 N GLY A 13 -8.134 1.464 -5.594 1.00 0.00 N ATOM 182 CA GLY A 13 -7.925 0.479 -6.639 1.00 0.00 C ATOM 183 C GLY A 13 -8.332 0.962 -8.021 1.00 0.00 C ATOM 184 O GLY A 13 -8.630 0.155 -8.901 1.00 0.00 O ATOM 0 H GLY A 13 -7.356 1.545 -4.939 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -6.872 0.199 -6.657 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -8.490 -0.421 -6.397 1.00 0.00 H new ATOM 188 N GLY A 14 -8.343 2.275 -8.215 1.00 0.00 N ATOM 189 CA GLY A 14 -8.716 2.830 -9.504 1.00 0.00 C ATOM 190 C GLY A 14 -7.708 2.498 -10.587 1.00 0.00 C ATOM 191 O GLY A 14 -6.634 3.093 -10.641 1.00 0.00 O ATOM 0 H GLY A 14 -8.101 2.965 -7.504 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -9.695 2.447 -9.792 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -8.810 3.913 -9.418 1.00 0.00 H new ATOM 195 N GLY A 15 -8.057 1.543 -11.446 1.00 0.00 N ATOM 196 CA GLY A 15 -7.172 1.129 -12.528 1.00 0.00 C ATOM 197 C GLY A 15 -6.416 2.278 -13.183 1.00 0.00 C ATOM 198 O GLY A 15 -5.214 2.164 -13.429 1.00 0.00 O ATOM 0 H GLY A 15 -8.945 1.043 -11.413 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -6.452 0.408 -12.140 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -7.760 0.614 -13.288 1.00 0.00 H new ATOM 202 N PRO A 16 -7.089 3.399 -13.491 1.00 0.00 N ATOM 203 CA PRO A 16 -6.445 4.551 -14.132 1.00 0.00 C ATOM 204 C PRO A 16 -5.396 5.183 -13.260 1.00 0.00 C ATOM 205 O PRO A 16 -4.240 5.368 -13.638 1.00 0.00 O ATOM 206 CB PRO A 16 -7.592 5.539 -14.370 1.00 0.00 C ATOM 207 CG PRO A 16 -8.846 4.749 -14.202 1.00 0.00 C ATOM 208 CD PRO A 16 -8.521 3.633 -13.254 1.00 0.00 C ATOM 0 HA PRO A 16 -5.927 4.255 -15.044 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -7.551 6.365 -13.660 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -7.534 5.974 -15.368 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -9.648 5.373 -13.807 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -9.189 4.357 -15.160 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -8.718 3.913 -12.219 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -9.114 2.743 -13.461 1.00 0.00 H new ATOM 216 N GLY A 17 -5.844 5.489 -12.090 1.00 0.00 N ATOM 217 CA GLY A 17 -5.005 6.101 -11.075 1.00 0.00 C ATOM 218 C GLY A 17 -4.481 5.067 -10.105 1.00 0.00 C ATOM 219 O GLY A 17 -4.269 5.348 -8.926 1.00 0.00 O ATOM 0 H GLY A 17 -6.806 5.327 -11.793 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -4.169 6.614 -11.551 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -5.576 6.855 -10.534 1.00 0.00 H new ATOM 223 N ALA A 18 -4.302 3.856 -10.614 1.00 0.00 N ATOM 224 CA ALA A 18 -3.838 2.739 -9.832 1.00 0.00 C ATOM 225 C ALA A 18 -2.333 2.650 -9.793 1.00 0.00 C ATOM 226 O ALA A 18 -1.741 1.778 -9.157 1.00 0.00 O ATOM 227 CB ALA A 18 -4.426 1.486 -10.406 1.00 0.00 C ATOM 0 H ALA A 18 -4.479 3.628 -11.592 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.163 2.876 -8.801 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.087 0.627 -9.828 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -5.514 1.543 -10.367 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -4.106 1.375 -11.442 1.00 0.00 H new ATOM 233 N GLY A 19 -1.755 3.573 -10.481 1.00 0.00 N ATOM 234 CA GLY A 19 -0.309 3.676 -10.578 1.00 0.00 C ATOM 235 C GLY A 19 0.359 3.749 -9.219 1.00 0.00 C ATOM 236 O GLY A 19 1.322 3.028 -8.953 1.00 0.00 O ATOM 0 H GLY A 19 -2.260 4.290 -11.002 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.078 2.815 -11.124 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.049 4.563 -11.156 1.00 0.00 H new ATOM 240 N SER A 20 -0.157 4.618 -8.356 1.00 0.00 N ATOM 241 CA SER A 20 0.390 4.782 -7.013 1.00 0.00 C ATOM 242 C SER A 20 1.861 5.180 -7.063 1.00 0.00 C ATOM 243 O SER A 20 2.522 5.031 -8.091 1.00 0.00 O ATOM 244 CB SER A 20 0.230 3.488 -6.214 1.00 0.00 C ATOM 245 OG SER A 20 0.443 3.712 -4.831 1.00 0.00 O ATOM 0 H SER A 20 -0.954 5.220 -8.562 1.00 0.00 H new ATOM 0 HA SER A 20 -0.165 5.580 -6.520 1.00 0.00 H new ATOM 0 HB2 SER A 20 -0.769 3.082 -6.370 1.00 0.00 H new ATOM 0 HB3 SER A 20 0.937 2.743 -6.578 1.00 0.00 H new ATOM 0 HG SER A 20 0.650 2.862 -4.390 1.00 0.00 H new ATOM 251 N LEU A 21 2.368 5.684 -5.943 1.00 0.00 N ATOM 252 CA LEU A 21 3.761 6.102 -5.850 1.00 0.00 C ATOM 253 C LEU A 21 4.542 5.175 -4.932 1.00 0.00 C ATOM 254 O LEU A 21 4.216 5.016 -3.756 1.00 0.00 O ATOM 255 CB LEU A 21 3.853 7.544 -5.346 1.00 0.00 C ATOM 256 CG LEU A 21 3.324 8.603 -6.315 1.00 0.00 C ATOM 257 CD1 LEU A 21 4.048 8.515 -7.648 1.00 0.00 C ATOM 258 CD2 LEU A 21 1.824 8.444 -6.508 1.00 0.00 C ATOM 0 H LEU A 21 1.832 5.813 -5.085 1.00 0.00 H new ATOM 0 HA LEU A 21 4.199 6.049 -6.847 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.300 7.622 -4.410 1.00 0.00 H new ATOM 0 HB3 LEU A 21 4.896 7.768 -5.120 1.00 0.00 H new ATOM 0 HG LEU A 21 3.513 9.588 -5.888 1.00 0.00 H new ATOM 0 HD11 LEU A 21 3.659 9.276 -8.325 1.00 0.00 H new ATOM 0 HD12 LEU A 21 5.115 8.678 -7.494 1.00 0.00 H new ATOM 0 HD13 LEU A 21 3.891 7.528 -8.083 1.00 0.00 H new ATOM 0 HD21 LEU A 21 1.464 9.205 -7.200 1.00 0.00 H new ATOM 0 HD22 LEU A 21 1.612 7.455 -6.914 1.00 0.00 H new ATOM 0 HD23 LEU A 21 1.320 8.558 -5.548 1.00 0.00 H new ATOM 270 N GLN A 22 5.569 4.559 -5.496 1.00 0.00 N ATOM 271 CA GLN A 22 6.410 3.630 -4.764 1.00 0.00 C ATOM 272 C GLN A 22 7.651 4.294 -4.142 1.00 0.00 C ATOM 273 O GLN A 22 8.265 3.710 -3.248 1.00 0.00 O ATOM 274 CB GLN A 22 6.853 2.516 -5.703 1.00 0.00 C ATOM 275 CG GLN A 22 7.877 2.988 -6.715 1.00 0.00 C ATOM 276 CD GLN A 22 9.069 2.057 -6.811 1.00 0.00 C ATOM 277 OE1 GLN A 22 9.072 1.112 -7.598 1.00 0.00 O ATOM 278 NE2 GLN A 22 10.090 2.323 -6.005 1.00 0.00 N ATOM 0 H GLN A 22 5.841 4.689 -6.470 1.00 0.00 H new ATOM 0 HA GLN A 22 5.814 3.239 -3.939 1.00 0.00 H new ATOM 0 HB2 GLN A 22 7.274 1.698 -5.119 1.00 0.00 H new ATOM 0 HB3 GLN A 22 5.984 2.119 -6.227 1.00 0.00 H new ATOM 0 HG2 GLN A 22 7.405 3.070 -7.694 1.00 0.00 H new ATOM 0 HG3 GLN A 22 8.220 3.986 -6.442 1.00 0.00 H new ATOM 0 HE21 GLN A 22 10.043 3.118 -5.368 1.00 0.00 H new ATOM 0 HE22 GLN A 22 10.921 1.732 -6.023 1.00 0.00 H new ATOM 287 N PRO A 23 8.062 5.513 -4.575 1.00 0.00 N ATOM 288 CA PRO A 23 9.234 6.164 -3.993 1.00 0.00 C ATOM 289 C PRO A 23 8.948 6.645 -2.607 1.00 0.00 C ATOM 290 O PRO A 23 9.777 6.629 -1.697 1.00 0.00 O ATOM 291 CB PRO A 23 9.481 7.342 -4.918 1.00 0.00 C ATOM 292 CG PRO A 23 8.177 7.654 -5.534 1.00 0.00 C ATOM 293 CD PRO A 23 7.438 6.360 -5.618 1.00 0.00 C ATOM 0 HA PRO A 23 10.089 5.493 -3.910 1.00 0.00 H new ATOM 0 HB2 PRO A 23 9.866 8.199 -4.365 1.00 0.00 H new ATOM 0 HB3 PRO A 23 10.222 7.093 -5.678 1.00 0.00 H new ATOM 0 HG2 PRO A 23 7.626 8.379 -4.934 1.00 0.00 H new ATOM 0 HG3 PRO A 23 8.308 8.093 -6.523 1.00 0.00 H new ATOM 0 HD2 PRO A 23 6.373 6.498 -5.434 1.00 0.00 H new ATOM 0 HD3 PRO A 23 7.535 5.910 -6.606 1.00 0.00 H new ATOM 301 N LEU A 24 7.736 7.045 -2.503 1.00 0.00 N ATOM 302 CA LEU A 24 7.156 7.546 -1.273 1.00 0.00 C ATOM 303 C LEU A 24 6.214 6.509 -0.675 1.00 0.00 C ATOM 304 O LEU A 24 5.259 6.848 0.026 1.00 0.00 O ATOM 305 CB LEU A 24 6.409 8.866 -1.505 1.00 0.00 C ATOM 306 CG LEU A 24 5.841 9.081 -2.913 1.00 0.00 C ATOM 307 CD1 LEU A 24 4.362 9.434 -2.846 1.00 0.00 C ATOM 308 CD2 LEU A 24 6.614 10.174 -3.639 1.00 0.00 C ATOM 0 H LEU A 24 7.083 7.040 -3.286 1.00 0.00 H new ATOM 0 HA LEU A 24 7.969 7.738 -0.573 1.00 0.00 H new ATOM 0 HB2 LEU A 24 5.588 8.926 -0.791 1.00 0.00 H new ATOM 0 HB3 LEU A 24 7.088 9.689 -1.279 1.00 0.00 H new ATOM 0 HG LEU A 24 5.949 8.151 -3.471 1.00 0.00 H new ATOM 0 HD11 LEU A 24 3.977 9.583 -3.855 1.00 0.00 H new ATOM 0 HD12 LEU A 24 3.816 8.622 -2.365 1.00 0.00 H new ATOM 0 HD13 LEU A 24 4.232 10.350 -2.270 1.00 0.00 H new ATOM 0 HD21 LEU A 24 6.197 10.313 -4.637 1.00 0.00 H new ATOM 0 HD22 LEU A 24 6.537 11.107 -3.080 1.00 0.00 H new ATOM 0 HD23 LEU A 24 7.662 9.886 -3.721 1.00 0.00 H new ATOM 320 N ALA A 25 6.483 5.243 -0.973 1.00 0.00 N ATOM 321 CA ALA A 25 5.662 4.147 -0.486 1.00 0.00 C ATOM 322 C ALA A 25 6.124 3.661 0.882 1.00 0.00 C ATOM 323 O ALA A 25 5.353 3.048 1.620 1.00 0.00 O ATOM 324 CB ALA A 25 5.687 3.000 -1.487 1.00 0.00 C ATOM 0 H ALA A 25 7.269 4.952 -1.554 1.00 0.00 H new ATOM 0 HA ALA A 25 4.642 4.514 -0.377 1.00 0.00 H new ATOM 0 HB1 ALA A 25 5.070 2.181 -1.117 1.00 0.00 H new ATOM 0 HB2 ALA A 25 5.297 3.344 -2.445 1.00 0.00 H new ATOM 0 HB3 ALA A 25 6.712 2.652 -1.617 1.00 0.00 H new ATOM 330 N LEU A 26 7.391 3.914 1.213 1.00 0.00 N ATOM 331 CA LEU A 26 7.939 3.468 2.491 1.00 0.00 C ATOM 332 C LEU A 26 7.601 1.996 2.705 1.00 0.00 C ATOM 333 O LEU A 26 7.397 1.542 3.830 1.00 0.00 O ATOM 334 CB LEU A 26 7.379 4.315 3.638 1.00 0.00 C ATOM 335 CG LEU A 26 8.421 5.116 4.420 1.00 0.00 C ATOM 336 CD1 LEU A 26 9.415 4.182 5.093 1.00 0.00 C ATOM 337 CD2 LEU A 26 9.141 6.092 3.502 1.00 0.00 C ATOM 0 H LEU A 26 8.049 4.420 0.620 1.00 0.00 H new ATOM 0 HA LEU A 26 9.022 3.588 2.475 1.00 0.00 H new ATOM 0 HB2 LEU A 26 6.641 5.007 3.232 1.00 0.00 H new ATOM 0 HB3 LEU A 26 6.853 3.658 4.331 1.00 0.00 H new ATOM 0 HG LEU A 26 7.908 5.687 5.194 1.00 0.00 H new ATOM 0 HD11 LEU A 26 10.149 4.769 5.645 1.00 0.00 H new ATOM 0 HD12 LEU A 26 8.886 3.522 5.781 1.00 0.00 H new ATOM 0 HD13 LEU A 26 9.923 3.585 4.336 1.00 0.00 H new ATOM 0 HD21 LEU A 26 9.879 6.654 4.075 1.00 0.00 H new ATOM 0 HD22 LEU A 26 9.642 5.541 2.706 1.00 0.00 H new ATOM 0 HD23 LEU A 26 8.419 6.782 3.066 1.00 0.00 H new ATOM 349 N GLU A 27 7.524 1.269 1.594 1.00 0.00 N ATOM 350 CA GLU A 27 7.187 -0.141 1.609 1.00 0.00 C ATOM 351 C GLU A 27 7.506 -0.777 0.259 1.00 0.00 C ATOM 352 O GLU A 27 8.575 -0.549 -0.306 1.00 0.00 O ATOM 353 CB GLU A 27 5.716 -0.309 1.986 1.00 0.00 C ATOM 354 CG GLU A 27 5.384 -1.673 2.573 1.00 0.00 C ATOM 355 CD GLU A 27 4.088 -2.241 2.028 1.00 0.00 C ATOM 356 OE1 GLU A 27 3.180 -1.445 1.704 1.00 0.00 O ATOM 357 OE2 GLU A 27 3.980 -3.481 1.923 1.00 0.00 O ATOM 0 H GLU A 27 7.694 1.645 0.661 1.00 0.00 H new ATOM 0 HA GLU A 27 7.789 -0.656 2.358 1.00 0.00 H new ATOM 0 HB2 GLU A 27 5.445 0.462 2.707 1.00 0.00 H new ATOM 0 HB3 GLU A 27 5.103 -0.146 1.100 1.00 0.00 H new ATOM 0 HG2 GLU A 27 6.198 -2.365 2.359 1.00 0.00 H new ATOM 0 HG3 GLU A 27 5.313 -1.590 3.658 1.00 0.00 H new ATOM 364 N GLY A 28 6.589 -1.581 -0.244 1.00 0.00 N ATOM 365 CA GLY A 28 6.801 -2.250 -1.513 1.00 0.00 C ATOM 366 C GLY A 28 7.795 -3.383 -1.381 1.00 0.00 C ATOM 367 O GLY A 28 8.528 -3.694 -2.319 1.00 0.00 O ATOM 0 H GLY A 28 5.695 -1.786 0.203 1.00 0.00 H new ATOM 0 HA2 GLY A 28 5.852 -2.638 -1.884 1.00 0.00 H new ATOM 0 HA3 GLY A 28 7.162 -1.531 -2.249 1.00 0.00 H new ATOM 371 N SER A 29 7.823 -3.991 -0.197 1.00 0.00 N ATOM 372 CA SER A 29 8.736 -5.091 0.094 1.00 0.00 C ATOM 373 C SER A 29 10.147 -4.576 0.351 1.00 0.00 C ATOM 374 O SER A 29 11.108 -5.344 0.336 1.00 0.00 O ATOM 375 CB SER A 29 8.745 -6.111 -1.050 1.00 0.00 C ATOM 376 OG SER A 29 8.766 -7.438 -0.551 1.00 0.00 O ATOM 0 H SER A 29 7.217 -3.736 0.583 1.00 0.00 H new ATOM 0 HA SER A 29 8.380 -5.587 0.997 1.00 0.00 H new ATOM 0 HB2 SER A 29 7.864 -5.968 -1.675 1.00 0.00 H new ATOM 0 HB3 SER A 29 9.616 -5.944 -1.684 1.00 0.00 H new ATOM 0 HG SER A 29 8.770 -8.069 -1.301 1.00 0.00 H new ATOM 382 N LEU A 30 10.255 -3.263 0.547 1.00 0.00 N ATOM 383 CA LEU A 30 11.533 -2.591 0.771 1.00 0.00 C ATOM 384 C LEU A 30 12.129 -2.306 -0.572 1.00 0.00 C ATOM 385 O LEU A 30 13.317 -2.496 -0.834 1.00 0.00 O ATOM 386 CB LEU A 30 12.474 -3.409 1.656 1.00 0.00 C ATOM 387 CG LEU A 30 12.045 -3.461 3.118 1.00 0.00 C ATOM 388 CD1 LEU A 30 11.959 -2.053 3.682 1.00 0.00 C ATOM 389 CD2 LEU A 30 10.702 -4.162 3.247 1.00 0.00 C ATOM 0 H LEU A 30 9.453 -2.632 0.555 1.00 0.00 H new ATOM 0 HA LEU A 30 11.372 -1.661 1.316 1.00 0.00 H new ATOM 0 HB2 LEU A 30 12.533 -4.425 1.267 1.00 0.00 H new ATOM 0 HB3 LEU A 30 13.477 -2.985 1.595 1.00 0.00 H new ATOM 0 HG LEU A 30 12.787 -4.024 3.684 1.00 0.00 H new ATOM 0 HD11 LEU A 30 11.652 -2.098 4.727 1.00 0.00 H new ATOM 0 HD12 LEU A 30 12.935 -1.572 3.611 1.00 0.00 H new ATOM 0 HD13 LEU A 30 11.229 -1.477 3.114 1.00 0.00 H new ATOM 0 HD21 LEU A 30 10.407 -4.193 4.296 1.00 0.00 H new ATOM 0 HD22 LEU A 30 9.951 -3.618 2.674 1.00 0.00 H new ATOM 0 HD23 LEU A 30 10.784 -5.179 2.863 1.00 0.00 H new ATOM 401 N GLN A 31 11.230 -1.850 -1.416 1.00 0.00 N ATOM 402 CA GLN A 31 11.513 -1.508 -2.782 1.00 0.00 C ATOM 403 C GLN A 31 12.239 -2.641 -3.504 1.00 0.00 C ATOM 404 O GLN A 31 12.193 -3.785 -3.003 1.00 0.00 O ATOM 405 CB GLN A 31 12.325 -0.214 -2.865 1.00 0.00 C ATOM 406 CG GLN A 31 11.817 0.883 -1.944 1.00 0.00 C ATOM 407 CD GLN A 31 10.646 1.645 -2.536 1.00 0.00 C ATOM 408 OE1 GLN A 31 9.933 1.134 -3.400 1.00 0.00 O ATOM 409 NE2 GLN A 31 10.444 2.873 -2.073 1.00 0.00 N ATOM 410 OXT GLN A 31 12.844 -2.375 -4.563 1.00 0.00 O ATOM 0 H GLN A 31 10.254 -1.705 -1.157 1.00 0.00 H new ATOM 0 HA GLN A 31 10.558 -1.350 -3.283 1.00 0.00 H new ATOM 0 HB2 GLN A 31 13.365 -0.431 -2.619 1.00 0.00 H new ATOM 0 HB3 GLN A 31 12.310 0.150 -3.892 1.00 0.00 H new ATOM 0 HG2 GLN A 31 11.516 0.444 -0.993 1.00 0.00 H new ATOM 0 HG3 GLN A 31 12.629 1.579 -1.731 1.00 0.00 H new ATOM 0 HE21 GLN A 31 11.061 3.256 -1.356 1.00 0.00 H new ATOM 0 HE22 GLN A 31 9.672 3.434 -2.434 1.00 0.00 H new TER 419 GLN A 31