USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 161 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 21 GLN :FLIP amide:sc= -2.92! C(o=-6.6!,f=-6.3!) USER MOD Set 1.2: A 25 GLN : amide:sc= -1.94! X(o=-6.3!,f=-6.6) USER MOD Set 1.3: A 26 GLN : amide:sc= -1.39 K(o=-6.3,f=-9.5!) USER MOD Set 2.1: A 18 GLN :FLIP amide:sc= -2.11! C(o=-6.4!,f=-4!) USER MOD Set 2.2: A 20 SER OG : rot -160:sc= -1.89! USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0.0351 USER MOD Single : A 4 SER OG : rot -42:sc= 0.014 USER MOD Single : A 7 GLN : amide:sc= -4.67! C(o=-4.7!,f=-8.1!) USER MOD Single : A 10 SER OG : rot -49:sc= 0.387 USER MOD Single : A 12 SER OG : rot 180:sc= 0.165 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -1.023 -5.659 -9.433 1.00 0.00 N ATOM 2 CA GLY A 1 -0.921 -5.025 -8.089 1.00 0.00 C ATOM 3 C GLY A 1 -0.663 -6.036 -6.989 1.00 0.00 C ATOM 4 O GLY A 1 -1.352 -7.051 -6.897 1.00 0.00 O ATOM 0 H1 GLY A 1 -1.200 -4.927 -10.150 1.00 0.00 H new ATOM 0 H2 GLY A 1 -0.134 -6.152 -9.653 1.00 0.00 H new ATOM 0 H3 GLY A 1 -1.807 -6.342 -9.436 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -0.117 -4.289 -8.098 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -1.844 -4.486 -7.874 1.00 0.00 H new ATOM 10 N SER A 2 0.332 -5.757 -6.153 1.00 0.00 N ATOM 11 CA SER A 2 0.680 -6.651 -5.054 1.00 0.00 C ATOM 12 C SER A 2 0.017 -6.200 -3.757 1.00 0.00 C ATOM 13 O SER A 2 0.203 -5.066 -3.315 1.00 0.00 O ATOM 14 CB SER A 2 2.197 -6.704 -4.873 1.00 0.00 C ATOM 15 OG SER A 2 2.867 -6.472 -6.100 1.00 0.00 O ATOM 0 H SER A 2 0.911 -4.920 -6.215 1.00 0.00 H new ATOM 0 HA SER A 2 0.316 -7.648 -5.300 1.00 0.00 H new ATOM 0 HB2 SER A 2 2.505 -5.958 -4.141 1.00 0.00 H new ATOM 0 HB3 SER A 2 2.485 -7.678 -4.477 1.00 0.00 H new ATOM 0 HG SER A 2 3.836 -6.510 -5.956 1.00 0.00 H new ATOM 21 N SER A 3 -0.755 -7.095 -3.150 1.00 0.00 N ATOM 22 CA SER A 3 -1.444 -6.791 -1.903 1.00 0.00 C ATOM 23 C SER A 3 -0.634 -7.272 -0.707 1.00 0.00 C ATOM 24 O SER A 3 -1.116 -8.042 0.126 1.00 0.00 O ATOM 25 CB SER A 3 -2.816 -7.440 -1.885 1.00 0.00 C ATOM 26 OG SER A 3 -2.824 -8.651 -2.618 1.00 0.00 O ATOM 0 H SER A 3 -0.919 -8.038 -3.503 1.00 0.00 H new ATOM 0 HA SER A 3 -1.559 -5.709 -1.836 1.00 0.00 H new ATOM 0 HB2 SER A 3 -3.115 -7.634 -0.855 1.00 0.00 H new ATOM 0 HB3 SER A 3 -3.551 -6.753 -2.306 1.00 0.00 H new ATOM 0 HG SER A 3 -3.720 -9.046 -2.587 1.00 0.00 H new ATOM 32 N SER A 4 0.600 -6.816 -0.644 1.00 0.00 N ATOM 33 CA SER A 4 1.511 -7.206 0.456 1.00 0.00 C ATOM 34 C SER A 4 1.259 -6.412 1.731 1.00 0.00 C ATOM 35 O SER A 4 1.759 -6.757 2.802 1.00 0.00 O ATOM 36 CB SER A 4 2.988 -7.060 0.071 1.00 0.00 C ATOM 37 OG SER A 4 3.799 -7.936 0.833 1.00 0.00 O ATOM 0 H SER A 4 1.010 -6.179 -1.327 1.00 0.00 H new ATOM 0 HA SER A 4 1.293 -8.257 0.643 1.00 0.00 H new ATOM 0 HB2 SER A 4 3.114 -7.273 -0.991 1.00 0.00 H new ATOM 0 HB3 SER A 4 3.309 -6.031 0.230 1.00 0.00 H new ATOM 0 HG SER A 4 3.499 -7.931 1.766 1.00 0.00 H new ATOM 43 N CYS A 5 0.470 -5.372 1.612 1.00 0.00 N ATOM 44 CA CYS A 5 0.120 -4.537 2.740 1.00 0.00 C ATOM 45 C CYS A 5 -1.367 -4.730 3.060 1.00 0.00 C ATOM 46 O CYS A 5 -2.217 -4.574 2.182 1.00 0.00 O ATOM 47 CB CYS A 5 0.402 -3.057 2.423 1.00 0.00 C ATOM 48 SG CYS A 5 2.139 -2.543 2.590 1.00 0.00 S ATOM 0 H CYS A 5 0.051 -5.079 0.730 1.00 0.00 H new ATOM 0 HA CYS A 5 0.724 -4.823 3.601 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.076 -2.853 1.403 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.208 -2.439 3.082 1.00 0.00 H new ATOM 53 N PRO A 6 -1.707 -5.123 4.300 1.00 0.00 N ATOM 54 CA PRO A 6 -3.105 -5.393 4.693 1.00 0.00 C ATOM 55 C PRO A 6 -4.003 -4.157 4.892 1.00 0.00 C ATOM 56 O PRO A 6 -5.225 -4.289 4.936 1.00 0.00 O ATOM 57 CB PRO A 6 -2.949 -6.145 6.016 1.00 0.00 C ATOM 58 CG PRO A 6 -1.651 -5.671 6.571 1.00 0.00 C ATOM 59 CD PRO A 6 -0.756 -5.433 5.387 1.00 0.00 C ATOM 0 HA PRO A 6 -3.615 -5.934 3.896 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -3.773 -5.926 6.695 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -2.942 -7.224 5.860 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -1.785 -4.757 7.149 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -1.220 -6.413 7.243 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -0.065 -4.609 5.564 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -0.153 -6.311 5.156 1.00 0.00 H new ATOM 67 N GLN A 7 -3.419 -2.969 5.019 1.00 0.00 N ATOM 68 CA GLN A 7 -4.178 -1.755 5.216 1.00 0.00 C ATOM 69 C GLN A 7 -4.863 -1.321 3.934 1.00 0.00 C ATOM 70 O GLN A 7 -5.917 -0.686 3.961 1.00 0.00 O ATOM 71 CB GLN A 7 -3.239 -0.633 5.658 1.00 0.00 C ATOM 72 CG GLN A 7 -2.584 -0.796 7.024 1.00 0.00 C ATOM 73 CD GLN A 7 -2.777 -2.159 7.665 1.00 0.00 C ATOM 74 OE1 GLN A 7 -3.882 -2.704 7.690 1.00 0.00 O ATOM 75 NE2 GLN A 7 -1.696 -2.713 8.202 1.00 0.00 N ATOM 0 H GLN A 7 -2.409 -2.829 4.987 1.00 0.00 H new ATOM 0 HA GLN A 7 -4.934 -1.953 5.976 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -2.451 -0.533 4.911 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -3.800 0.302 5.657 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -1.515 -0.605 6.924 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -2.982 -0.035 7.695 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -0.800 -2.228 8.159 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -1.762 -3.624 8.657 1.00 0.00 H new ATOM 84 N PHE A 8 -4.233 -1.631 2.811 1.00 0.00 N ATOM 85 CA PHE A 8 -4.754 -1.236 1.521 1.00 0.00 C ATOM 86 C PHE A 8 -4.548 -2.361 0.490 1.00 0.00 C ATOM 87 O PHE A 8 -3.414 -2.797 0.287 1.00 0.00 O ATOM 88 CB PHE A 8 -3.967 0.007 1.098 1.00 0.00 C ATOM 89 CG PHE A 8 -3.624 0.923 2.235 1.00 0.00 C ATOM 90 CD1 PHE A 8 -4.515 1.890 2.671 1.00 0.00 C ATOM 91 CD2 PHE A 8 -2.406 0.801 2.890 1.00 0.00 C ATOM 92 CE1 PHE A 8 -4.199 2.702 3.728 1.00 0.00 C ATOM 93 CE2 PHE A 8 -2.091 1.621 3.946 1.00 0.00 C ATOM 94 CZ PHE A 8 -2.988 2.572 4.369 1.00 0.00 C ATOM 0 H PHE A 8 -3.359 -2.156 2.772 1.00 0.00 H new ATOM 0 HA PHE A 8 -5.823 -1.033 1.578 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -3.046 -0.307 0.607 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -4.549 0.560 0.361 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -5.467 2.005 2.173 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -1.698 0.053 2.566 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -4.905 3.449 4.060 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -1.138 1.518 4.444 1.00 0.00 H new ATOM 0 HZ PHE A 8 -2.744 3.215 5.201 1.00 0.00 H new ATOM 104 N PRO A 9 -5.616 -2.872 -0.173 1.00 0.00 N ATOM 105 CA PRO A 9 -5.463 -3.961 -1.153 1.00 0.00 C ATOM 106 C PRO A 9 -5.031 -3.507 -2.548 1.00 0.00 C ATOM 107 O PRO A 9 -4.718 -4.328 -3.410 1.00 0.00 O ATOM 108 CB PRO A 9 -6.860 -4.573 -1.204 1.00 0.00 C ATOM 109 CG PRO A 9 -7.790 -3.444 -0.898 1.00 0.00 C ATOM 110 CD PRO A 9 -7.041 -2.497 0.011 1.00 0.00 C ATOM 0 HA PRO A 9 -4.670 -4.645 -0.851 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -7.068 -5.000 -2.185 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -6.965 -5.378 -0.477 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -8.099 -2.939 -1.813 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -8.696 -3.809 -0.414 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -7.218 -1.457 -0.263 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.353 -2.611 1.049 1.00 0.00 H new ATOM 118 N SER A 10 -5.045 -2.211 -2.765 1.00 0.00 N ATOM 119 CA SER A 10 -4.685 -1.627 -4.061 1.00 0.00 C ATOM 120 C SER A 10 -3.330 -0.907 -4.049 1.00 0.00 C ATOM 121 O SER A 10 -3.019 -0.172 -4.986 1.00 0.00 O ATOM 122 CB SER A 10 -5.775 -0.656 -4.521 1.00 0.00 C ATOM 123 OG SER A 10 -5.662 -0.383 -5.907 1.00 0.00 O ATOM 0 H SER A 10 -5.304 -1.524 -2.057 1.00 0.00 H new ATOM 0 HA SER A 10 -4.597 -2.460 -4.759 1.00 0.00 H new ATOM 0 HB2 SER A 10 -6.757 -1.079 -4.309 1.00 0.00 H new ATOM 0 HB3 SER A 10 -5.700 0.274 -3.957 1.00 0.00 H new ATOM 0 HG SER A 10 -4.736 -0.142 -6.119 1.00 0.00 H new ATOM 129 N CYS A 11 -2.540 -1.073 -2.989 1.00 0.00 N ATOM 130 CA CYS A 11 -1.266 -0.381 -2.893 1.00 0.00 C ATOM 131 C CYS A 11 -0.327 -0.767 -4.027 1.00 0.00 C ATOM 132 O CYS A 11 0.128 -1.909 -4.102 1.00 0.00 O ATOM 133 CB CYS A 11 -0.584 -0.695 -1.558 1.00 0.00 C ATOM 134 SG CYS A 11 0.854 0.370 -1.220 1.00 0.00 S ATOM 0 H CYS A 11 -2.761 -1.675 -2.195 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.478 0.686 -2.962 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -1.309 -0.583 -0.752 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.265 -1.737 -1.557 1.00 0.00 H new ATOM 139 N SER A 12 -0.002 0.196 -4.891 1.00 0.00 N ATOM 140 CA SER A 12 0.922 -0.058 -5.983 1.00 0.00 C ATOM 141 C SER A 12 2.178 -0.687 -5.432 1.00 0.00 C ATOM 142 O SER A 12 2.619 -0.312 -4.344 1.00 0.00 O ATOM 143 CB SER A 12 1.272 1.241 -6.705 1.00 0.00 C ATOM 144 OG SER A 12 2.514 1.140 -7.380 1.00 0.00 O ATOM 0 H SER A 12 -0.364 1.149 -4.852 1.00 0.00 H new ATOM 0 HA SER A 12 0.450 -0.733 -6.697 1.00 0.00 H new ATOM 0 HB2 SER A 12 0.486 1.484 -7.420 1.00 0.00 H new ATOM 0 HB3 SER A 12 1.313 2.059 -5.986 1.00 0.00 H new ATOM 0 HG SER A 12 2.710 1.986 -7.834 1.00 0.00 H new ATOM 150 N PRO A 13 2.795 -1.644 -6.142 1.00 0.00 N ATOM 151 CA PRO A 13 4.005 -2.259 -5.637 1.00 0.00 C ATOM 152 C PRO A 13 4.985 -1.182 -5.175 1.00 0.00 C ATOM 153 O PRO A 13 5.767 -1.385 -4.243 1.00 0.00 O ATOM 154 CB PRO A 13 4.569 -3.057 -6.840 1.00 0.00 C ATOM 155 CG PRO A 13 3.698 -2.714 -8.008 1.00 0.00 C ATOM 156 CD PRO A 13 2.398 -2.195 -7.454 1.00 0.00 C ATOM 0 HA PRO A 13 3.827 -2.903 -4.776 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.607 -2.787 -7.035 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.550 -4.128 -6.641 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.176 -1.963 -8.637 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.528 -3.591 -8.632 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.961 -1.431 -8.097 1.00 0.00 H new ATOM 0 HD3 PRO A 13 1.657 -2.988 -7.352 1.00 0.00 H new ATOM 164 N SER A 14 4.908 -0.013 -5.821 1.00 0.00 N ATOM 165 CA SER A 14 5.797 1.095 -5.477 1.00 0.00 C ATOM 166 C SER A 14 5.494 1.679 -4.104 1.00 0.00 C ATOM 167 O SER A 14 6.407 2.057 -3.370 1.00 0.00 O ATOM 168 CB SER A 14 5.723 2.188 -6.547 1.00 0.00 C ATOM 169 OG SER A 14 6.082 3.454 -6.019 1.00 0.00 O ATOM 0 H SER A 14 4.249 0.186 -6.573 1.00 0.00 H new ATOM 0 HA SER A 14 6.810 0.693 -5.439 1.00 0.00 H new ATOM 0 HB2 SER A 14 6.387 1.935 -7.374 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.712 2.235 -6.952 1.00 0.00 H new ATOM 0 HG SER A 14 6.027 4.131 -6.726 1.00 0.00 H new ATOM 175 N CYS A 15 4.223 1.753 -3.758 1.00 0.00 N ATOM 176 CA CYS A 15 3.827 2.293 -2.470 1.00 0.00 C ATOM 177 C CYS A 15 3.901 1.233 -1.377 1.00 0.00 C ATOM 178 O CYS A 15 3.546 1.501 -0.231 1.00 0.00 O ATOM 179 CB CYS A 15 2.422 2.895 -2.544 1.00 0.00 C ATOM 180 SG CYS A 15 2.293 4.323 -3.668 1.00 0.00 S ATOM 0 H CYS A 15 3.449 1.447 -4.348 1.00 0.00 H new ATOM 0 HA CYS A 15 4.529 3.086 -2.213 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.723 2.124 -2.869 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.115 3.202 -1.544 1.00 0.00 H new ATOM 185 N ALA A 16 4.358 0.025 -1.719 1.00 0.00 N ATOM 186 CA ALA A 16 4.459 -1.032 -0.726 1.00 0.00 C ATOM 187 C ALA A 16 5.932 -1.404 -0.504 1.00 0.00 C ATOM 188 O ALA A 16 6.758 -1.172 -1.387 1.00 0.00 O ATOM 189 CB ALA A 16 3.643 -2.224 -1.181 1.00 0.00 C ATOM 0 H ALA A 16 4.657 -0.236 -2.659 1.00 0.00 H new ATOM 0 HA ALA A 16 4.060 -0.688 0.228 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.716 -3.019 -0.439 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.600 -1.929 -1.295 1.00 0.00 H new ATOM 0 HB3 ALA A 16 4.025 -2.583 -2.137 1.00 0.00 H new ATOM 195 N PRO A 17 6.310 -1.958 0.671 1.00 0.00 N ATOM 196 CA PRO A 17 5.405 -2.273 1.783 1.00 0.00 C ATOM 197 C PRO A 17 5.318 -1.202 2.872 1.00 0.00 C ATOM 198 O PRO A 17 4.951 -1.508 4.002 1.00 0.00 O ATOM 199 CB PRO A 17 6.079 -3.504 2.355 1.00 0.00 C ATOM 200 CG PRO A 17 7.527 -3.158 2.275 1.00 0.00 C ATOM 201 CD PRO A 17 7.694 -2.370 0.997 1.00 0.00 C ATOM 0 HA PRO A 17 4.375 -2.378 1.443 1.00 0.00 H new ATOM 0 HB2 PRO A 17 5.766 -3.696 3.381 1.00 0.00 H new ATOM 0 HB3 PRO A 17 5.845 -4.398 1.777 1.00 0.00 H new ATOM 0 HG2 PRO A 17 7.837 -2.571 3.139 1.00 0.00 H new ATOM 0 HG3 PRO A 17 8.143 -4.057 2.263 1.00 0.00 H new ATOM 0 HD2 PRO A 17 8.348 -1.509 1.137 1.00 0.00 H new ATOM 0 HD3 PRO A 17 8.131 -2.977 0.204 1.00 0.00 H new ATOM 209 N GLN A 18 5.635 0.045 2.547 1.00 0.00 N ATOM 210 CA GLN A 18 5.543 1.122 3.546 1.00 0.00 C ATOM 211 C GLN A 18 4.171 1.067 4.218 1.00 0.00 C ATOM 212 O GLN A 18 4.005 1.431 5.383 1.00 0.00 O ATOM 213 CB GLN A 18 5.780 2.503 2.916 1.00 0.00 C ATOM 214 CG GLN A 18 4.569 3.144 2.247 1.00 0.00 C ATOM 215 CD GLN A 18 4.772 4.625 1.999 1.00 0.00 C ATOM 216 OE1 GLN A 18 5.095 5.364 3.053 1.00 0.00 O flip ATOM 217 NE2 GLN A 18 4.640 5.100 0.871 1.00 0.00 N flip ATOM 0 H GLN A 18 5.952 0.340 1.623 1.00 0.00 H new ATOM 0 HA GLN A 18 6.324 0.971 4.291 1.00 0.00 H new ATOM 0 HB2 GLN A 18 6.143 3.178 3.691 1.00 0.00 H new ATOM 0 HB3 GLN A 18 6.575 2.412 2.176 1.00 0.00 H new ATOM 0 HG2 GLN A 18 4.371 2.642 1.300 1.00 0.00 H new ATOM 0 HG3 GLN A 18 3.690 2.999 2.875 1.00 0.00 H new ATOM 0 HE21 GLN A 18 4.391 4.495 0.089 1.00 0.00 H new ATOM 0 HE22 GLN A 18 4.780 6.099 0.719 1.00 0.00 H new ATOM 226 N CYS A 19 3.212 0.562 3.458 1.00 0.00 N ATOM 227 CA CYS A 19 1.840 0.377 3.913 1.00 0.00 C ATOM 228 C CYS A 19 1.190 1.669 4.424 1.00 0.00 C ATOM 229 O CYS A 19 0.574 1.669 5.491 1.00 0.00 O ATOM 230 CB CYS A 19 1.774 -0.680 5.019 1.00 0.00 C ATOM 231 SG CYS A 19 2.408 -2.343 4.593 1.00 0.00 S ATOM 0 H CYS A 19 3.365 0.265 2.494 1.00 0.00 H new ATOM 0 HA CYS A 19 1.281 0.048 3.037 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.334 -0.311 5.878 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.735 -0.781 5.334 1.00 0.00 H new ATOM 236 N SER A 20 1.306 2.765 3.676 1.00 0.00 N ATOM 237 CA SER A 20 0.691 4.028 4.096 1.00 0.00 C ATOM 238 C SER A 20 -0.353 4.495 3.079 1.00 0.00 C ATOM 239 O SER A 20 -0.086 4.538 1.878 1.00 0.00 O ATOM 240 CB SER A 20 1.744 5.119 4.289 1.00 0.00 C ATOM 241 OG SER A 20 2.503 5.308 3.111 1.00 0.00 O ATOM 0 H SER A 20 1.811 2.808 2.791 1.00 0.00 H new ATOM 0 HA SER A 20 0.198 3.846 5.051 1.00 0.00 H new ATOM 0 HB2 SER A 20 1.257 6.054 4.565 1.00 0.00 H new ATOM 0 HB3 SER A 20 2.405 4.849 5.112 1.00 0.00 H new ATOM 0 HG SER A 20 3.345 5.758 3.333 1.00 0.00 H new ATOM 247 N GLN A 21 -1.544 4.842 3.570 1.00 0.00 N ATOM 248 CA GLN A 21 -2.631 5.299 2.717 1.00 0.00 C ATOM 249 C GLN A 21 -2.191 6.433 1.796 1.00 0.00 C ATOM 250 O GLN A 21 -2.679 6.562 0.674 1.00 0.00 O ATOM 251 CB GLN A 21 -3.826 5.762 3.566 1.00 0.00 C ATOM 252 CG GLN A 21 -5.069 5.981 2.731 1.00 0.00 C ATOM 253 CD GLN A 21 -5.356 7.443 2.402 1.00 0.00 C ATOM 254 OE1 GLN A 21 -4.381 8.329 2.605 1.00 0.00 O flip ATOM 255 NE2 GLN A 21 -6.458 7.775 1.965 1.00 0.00 N flip ATOM 0 H GLN A 21 -1.777 4.813 4.563 1.00 0.00 H new ATOM 0 HA GLN A 21 -2.930 4.453 2.098 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -4.033 5.018 4.335 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -3.568 6.688 4.080 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -4.969 5.424 1.799 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -5.926 5.565 3.261 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -7.183 7.072 1.821 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -6.646 8.753 1.747 1.00 0.00 H new ATOM 264 N GLN A 22 -1.293 7.271 2.285 1.00 0.00 N ATOM 265 CA GLN A 22 -0.823 8.419 1.511 1.00 0.00 C ATOM 266 C GLN A 22 -0.356 8.028 0.108 1.00 0.00 C ATOM 267 O GLN A 22 -0.831 8.588 -0.878 1.00 0.00 O ATOM 268 CB GLN A 22 0.289 9.181 2.254 1.00 0.00 C ATOM 269 CG GLN A 22 -0.236 10.118 3.329 1.00 0.00 C ATOM 270 CD GLN A 22 0.266 9.759 4.715 1.00 0.00 C ATOM 271 OE1 GLN A 22 -0.478 9.225 5.538 1.00 0.00 O ATOM 272 NE2 GLN A 22 1.534 10.051 4.978 1.00 0.00 N ATOM 0 H GLN A 22 -0.873 7.183 3.210 1.00 0.00 H new ATOM 0 HA GLN A 22 -1.681 9.082 1.396 1.00 0.00 H new ATOM 0 HB2 GLN A 22 0.970 8.462 2.710 1.00 0.00 H new ATOM 0 HB3 GLN A 22 0.869 9.756 1.533 1.00 0.00 H new ATOM 0 HG2 GLN A 22 0.062 11.139 3.092 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -1.326 10.095 3.325 1.00 0.00 H new ATOM 0 HE21 GLN A 22 2.114 10.494 4.265 1.00 0.00 H new ATOM 0 HE22 GLN A 22 1.928 9.833 5.893 1.00 0.00 H new ATOM 281 N CYS A 23 0.572 7.084 0.010 1.00 0.00 N ATOM 282 CA CYS A 23 1.079 6.663 -1.290 1.00 0.00 C ATOM 283 C CYS A 23 0.149 5.662 -1.966 1.00 0.00 C ATOM 284 O CYS A 23 -0.147 5.787 -3.154 1.00 0.00 O ATOM 285 CB CYS A 23 2.488 6.068 -1.153 1.00 0.00 C ATOM 286 SG CYS A 23 3.352 5.789 -2.738 1.00 0.00 S ATOM 0 H CYS A 23 0.985 6.600 0.807 1.00 0.00 H new ATOM 0 HA CYS A 23 1.126 7.550 -1.922 1.00 0.00 H new ATOM 0 HB2 CYS A 23 3.092 6.735 -0.538 1.00 0.00 H new ATOM 0 HB3 CYS A 23 2.418 5.119 -0.621 1.00 0.00 H new ATOM 291 N CYS A 24 -0.281 4.651 -1.221 1.00 0.00 N ATOM 292 CA CYS A 24 -1.140 3.616 -1.781 1.00 0.00 C ATOM 293 C CYS A 24 -2.498 4.166 -2.213 1.00 0.00 C ATOM 294 O CYS A 24 -3.078 3.692 -3.189 1.00 0.00 O ATOM 295 CB CYS A 24 -1.360 2.484 -0.775 1.00 0.00 C ATOM 296 SG CYS A 24 0.160 1.834 0.010 1.00 0.00 S ATOM 0 H CYS A 24 -0.051 4.526 -0.235 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.626 3.232 -2.662 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.030 2.840 0.007 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.868 1.663 -1.281 1.00 0.00 H new ATOM 301 N GLN A 25 -3.021 5.139 -1.472 1.00 0.00 N ATOM 302 CA GLN A 25 -4.333 5.695 -1.793 1.00 0.00 C ATOM 303 C GLN A 25 -4.271 6.852 -2.785 1.00 0.00 C ATOM 304 O GLN A 25 -4.663 6.707 -3.943 1.00 0.00 O ATOM 305 CB GLN A 25 -5.060 6.115 -0.511 1.00 0.00 C ATOM 306 CG GLN A 25 -6.500 5.677 -0.494 1.00 0.00 C ATOM 307 CD GLN A 25 -7.459 6.786 -0.879 1.00 0.00 C ATOM 308 OE1 GLN A 25 -7.899 7.564 -0.032 1.00 0.00 O ATOM 309 NE2 GLN A 25 -7.790 6.863 -2.162 1.00 0.00 N ATOM 0 H GLN A 25 -2.566 5.553 -0.659 1.00 0.00 H new ATOM 0 HA GLN A 25 -4.897 4.903 -2.286 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -4.545 5.691 0.351 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -5.012 7.199 -0.409 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -6.628 4.839 -1.179 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -6.753 5.315 0.503 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -7.401 6.197 -2.830 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -8.433 7.588 -2.480 1.00 0.00 H new ATOM 318 N GLN A 26 -3.787 7.985 -2.332 1.00 0.00 N ATOM 319 CA GLN A 26 -3.680 9.166 -3.184 1.00 0.00 C ATOM 320 C GLN A 26 -2.246 9.332 -3.703 1.00 0.00 C ATOM 321 O GLN A 26 -1.344 8.618 -3.265 1.00 0.00 O ATOM 322 CB GLN A 26 -4.128 10.413 -2.412 1.00 0.00 C ATOM 323 CG GLN A 26 -3.145 10.871 -1.344 1.00 0.00 C ATOM 324 CD GLN A 26 -3.549 10.423 0.046 1.00 0.00 C ATOM 325 OE1 GLN A 26 -3.634 9.227 0.324 1.00 0.00 O ATOM 326 NE2 GLN A 26 -3.804 11.384 0.927 1.00 0.00 N ATOM 0 H GLN A 26 -3.458 8.123 -1.376 1.00 0.00 H new ATOM 0 HA GLN A 26 -4.335 9.036 -4.045 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -4.285 11.228 -3.119 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -5.090 10.209 -1.942 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -2.154 10.480 -1.575 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -3.071 11.958 -1.365 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -3.721 12.363 0.652 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -4.083 11.143 1.878 1.00 0.00 H new ATOM 335 N PRO A 27 -2.002 10.268 -4.645 1.00 0.00 N ATOM 336 CA PRO A 27 -0.658 10.485 -5.191 1.00 0.00 C ATOM 337 C PRO A 27 0.252 11.226 -4.217 1.00 0.00 C ATOM 338 O PRO A 27 1.476 10.986 -4.252 1.00 0.00 O ATOM 339 CB PRO A 27 -0.917 11.337 -6.432 1.00 0.00 C ATOM 340 CG PRO A 27 -2.157 12.094 -6.113 1.00 0.00 C ATOM 341 CD PRO A 27 -2.994 11.182 -5.255 1.00 0.00 C ATOM 342 OXT PRO A 27 -0.269 12.041 -3.426 1.00 0.00 O ATOM 0 HA PRO A 27 -0.145 9.546 -5.399 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -0.083 12.009 -6.633 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -1.048 10.717 -7.319 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -1.924 13.019 -5.586 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -2.690 12.371 -7.023 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -3.545 11.739 -4.497 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -3.729 10.638 -5.848 1.00 0.00 H new TER 350 PRO A 27