USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=8 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 : amide:sc= -3.28 K(o=-3.4,f=-6.1!) USER MOD Set 1.2: A 25 GLN : amide:sc= -0.0727 K(o=-3.4,f=-8!) USER MOD Set 2.1: A 18 GLN : amide:sc= -2.22 K(o=-3.5,f=-0.57) USER MOD Set 2.2: A 20 SER OG : rot -150:sc= -1.29 USER MOD Single : A 1 GLY N :NH3+ -122:sc= 0.041 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.0122 USER MOD Single : A 3 SER OG : rot -56:sc= 1.15 USER MOD Single : A 4 SER OG : rot -45:sc= 0.0253 USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 SER OG : rot -41:sc= 0.373 USER MOD Single : A 12 SER OG : rot 180:sc= 0.166 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 22 GLN : amide:sc= -0.225 X(o=-0.23,f=-0.045) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=-0.49) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.641 -12.416 -3.331 1.00 0.00 N ATOM 2 CA GLY A 1 1.191 -12.475 -2.998 1.00 0.00 C ATOM 3 C GLY A 1 0.458 -11.201 -3.376 1.00 0.00 C ATOM 4 O GLY A 1 1.079 -10.158 -3.582 1.00 0.00 O ATOM 0 H1 GLY A 1 2.882 -13.198 -3.973 1.00 0.00 H new ATOM 0 H2 GLY A 1 2.854 -11.509 -3.794 1.00 0.00 H new ATOM 0 H3 GLY A 1 3.201 -12.500 -2.459 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.736 -13.320 -3.516 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.073 -12.655 -1.929 1.00 0.00 H new ATOM 10 N SER A 2 -0.865 -11.288 -3.466 1.00 0.00 N ATOM 11 CA SER A 2 -1.684 -10.134 -3.822 1.00 0.00 C ATOM 12 C SER A 2 -1.777 -9.154 -2.657 1.00 0.00 C ATOM 13 O SER A 2 -2.346 -9.469 -1.611 1.00 0.00 O ATOM 14 CB SER A 2 -3.084 -10.585 -4.237 1.00 0.00 C ATOM 15 OG SER A 2 -3.052 -11.875 -4.823 1.00 0.00 O ATOM 0 H SER A 2 -1.393 -12.144 -3.298 1.00 0.00 H new ATOM 0 HA SER A 2 -1.209 -9.628 -4.663 1.00 0.00 H new ATOM 0 HB2 SER A 2 -3.740 -10.594 -3.366 1.00 0.00 H new ATOM 0 HB3 SER A 2 -3.504 -9.871 -4.945 1.00 0.00 H new ATOM 0 HG SER A 2 -3.960 -12.141 -5.078 1.00 0.00 H new ATOM 21 N SER A 3 -1.212 -7.965 -2.843 1.00 0.00 N ATOM 22 CA SER A 3 -1.229 -6.937 -1.807 1.00 0.00 C ATOM 23 C SER A 3 -0.399 -7.371 -0.607 1.00 0.00 C ATOM 24 O SER A 3 -0.872 -8.093 0.272 1.00 0.00 O ATOM 25 CB SER A 3 -2.664 -6.629 -1.390 1.00 0.00 C ATOM 26 OG SER A 3 -2.838 -6.709 0.016 1.00 0.00 O ATOM 0 H SER A 3 -0.736 -7.689 -3.702 1.00 0.00 H new ATOM 0 HA SER A 3 -0.786 -6.028 -2.213 1.00 0.00 H new ATOM 0 HB2 SER A 3 -2.935 -5.630 -1.732 1.00 0.00 H new ATOM 0 HB3 SER A 3 -3.342 -7.328 -1.880 1.00 0.00 H new ATOM 0 HG SER A 3 -2.557 -7.594 0.331 1.00 0.00 H new ATOM 32 N SER A 4 0.846 -6.927 -0.587 1.00 0.00 N ATOM 33 CA SER A 4 1.765 -7.276 0.517 1.00 0.00 C ATOM 34 C SER A 4 1.469 -6.474 1.775 1.00 0.00 C ATOM 35 O SER A 4 1.957 -6.791 2.860 1.00 0.00 O ATOM 36 CB SER A 4 3.241 -7.076 0.139 1.00 0.00 C ATOM 37 OG SER A 4 4.081 -7.874 0.954 1.00 0.00 O ATOM 0 H SER A 4 1.253 -6.330 -1.307 1.00 0.00 H new ATOM 0 HA SER A 4 1.594 -8.334 0.713 1.00 0.00 H new ATOM 0 HB2 SER A 4 3.391 -7.335 -0.909 1.00 0.00 H new ATOM 0 HB3 SER A 4 3.510 -6.026 0.250 1.00 0.00 H new ATOM 0 HG SER A 4 3.793 -7.804 1.888 1.00 0.00 H new ATOM 43 N CYS A 5 0.653 -5.458 1.623 1.00 0.00 N ATOM 44 CA CYS A 5 0.255 -4.617 2.731 1.00 0.00 C ATOM 45 C CYS A 5 -1.236 -4.843 3.018 1.00 0.00 C ATOM 46 O CYS A 5 -2.069 -4.711 2.120 1.00 0.00 O ATOM 47 CB CYS A 5 0.525 -3.136 2.393 1.00 0.00 C ATOM 48 SG CYS A 5 2.250 -2.601 2.605 1.00 0.00 S ATOM 0 H CYS A 5 0.245 -5.189 0.728 1.00 0.00 H new ATOM 0 HA CYS A 5 0.834 -4.874 3.618 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.229 -2.955 1.360 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.112 -2.514 3.021 1.00 0.00 H new ATOM 53 N PRO A 6 -1.595 -5.236 4.256 1.00 0.00 N ATOM 54 CA PRO A 6 -2.997 -5.536 4.625 1.00 0.00 C ATOM 55 C PRO A 6 -3.902 -4.313 4.856 1.00 0.00 C ATOM 56 O PRO A 6 -5.115 -4.459 5.005 1.00 0.00 O ATOM 57 CB PRO A 6 -2.838 -6.315 5.931 1.00 0.00 C ATOM 58 CG PRO A 6 -1.579 -5.787 6.526 1.00 0.00 C ATOM 59 CD PRO A 6 -0.660 -5.522 5.366 1.00 0.00 C ATOM 0 HA PRO A 6 -3.496 -6.062 3.811 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -3.688 -6.156 6.594 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -2.772 -7.388 5.748 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -1.766 -4.875 7.093 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -1.140 -6.507 7.216 1.00 0.00 H new ATOM 0 HD2 PRO A 6 0.003 -4.679 5.562 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -0.027 -6.382 5.148 1.00 0.00 H new ATOM 67 N GLN A 7 -3.321 -3.123 4.893 1.00 0.00 N ATOM 68 CA GLN A 7 -4.070 -1.897 5.112 1.00 0.00 C ATOM 69 C GLN A 7 -4.798 -1.464 3.852 1.00 0.00 C ATOM 70 O GLN A 7 -5.859 -0.842 3.915 1.00 0.00 O ATOM 71 CB GLN A 7 -3.132 -0.752 5.512 1.00 0.00 C ATOM 72 CG GLN A 7 -2.694 -0.737 6.964 1.00 0.00 C ATOM 73 CD GLN A 7 -3.213 0.473 7.717 1.00 0.00 C ATOM 74 OE1 GLN A 7 -4.395 0.550 8.053 1.00 0.00 O ATOM 75 NE2 GLN A 7 -2.327 1.425 7.986 1.00 0.00 N ATOM 0 H GLN A 7 -2.318 -2.981 4.772 1.00 0.00 H new ATOM 0 HA GLN A 7 -4.786 -2.105 5.907 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -2.242 -0.799 4.884 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -3.628 0.193 5.292 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -3.046 -1.644 7.455 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -1.605 -0.750 7.011 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -1.357 1.318 7.688 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -2.616 2.263 8.491 1.00 0.00 H new ATOM 84 N PHE A 8 -4.186 -1.741 2.710 1.00 0.00 N ATOM 85 CA PHE A 8 -4.733 -1.326 1.441 1.00 0.00 C ATOM 86 C PHE A 8 -4.519 -2.420 0.379 1.00 0.00 C ATOM 87 O PHE A 8 -3.381 -2.831 0.152 1.00 0.00 O ATOM 88 CB PHE A 8 -3.971 -0.055 1.049 1.00 0.00 C ATOM 89 CG PHE A 8 -3.633 0.829 2.218 1.00 0.00 C ATOM 90 CD1 PHE A 8 -4.532 1.777 2.675 1.00 0.00 C ATOM 91 CD2 PHE A 8 -2.412 0.700 2.877 1.00 0.00 C ATOM 92 CE1 PHE A 8 -4.226 2.569 3.753 1.00 0.00 C ATOM 93 CE2 PHE A 8 -2.108 1.498 3.954 1.00 0.00 C ATOM 94 CZ PHE A 8 -3.016 2.433 4.396 1.00 0.00 C ATOM 0 H PHE A 8 -3.307 -2.254 2.644 1.00 0.00 H new ATOM 0 HA PHE A 8 -5.806 -1.147 1.511 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -3.050 -0.336 0.539 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -4.570 0.512 0.336 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -5.484 1.895 2.178 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -1.697 -0.035 2.538 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -4.938 3.303 4.099 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -1.156 1.391 4.453 1.00 0.00 H new ATOM 0 HZ PHE A 8 -2.780 3.058 5.245 1.00 0.00 H new ATOM 104 N PRO A 9 -5.586 -2.934 -0.284 1.00 0.00 N ATOM 105 CA PRO A 9 -5.427 -3.994 -1.291 1.00 0.00 C ATOM 106 C PRO A 9 -5.012 -3.498 -2.676 1.00 0.00 C ATOM 107 O PRO A 9 -4.691 -4.293 -3.561 1.00 0.00 O ATOM 108 CB PRO A 9 -6.816 -4.624 -1.347 1.00 0.00 C ATOM 109 CG PRO A 9 -7.759 -3.517 -1.006 1.00 0.00 C ATOM 110 CD PRO A 9 -7.015 -2.586 -0.074 1.00 0.00 C ATOM 0 HA PRO A 9 -4.623 -4.675 -1.013 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -7.025 -5.029 -2.337 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -6.904 -5.449 -0.640 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -8.079 -2.990 -1.905 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -8.657 -3.907 -0.528 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -7.211 -1.541 -0.314 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.314 -2.737 0.963 1.00 0.00 H new ATOM 118 N SER A 10 -5.045 -2.198 -2.860 1.00 0.00 N ATOM 119 CA SER A 10 -4.701 -1.579 -4.143 1.00 0.00 C ATOM 120 C SER A 10 -3.350 -0.852 -4.121 1.00 0.00 C ATOM 121 O SER A 10 -3.049 -0.093 -5.044 1.00 0.00 O ATOM 122 CB SER A 10 -5.801 -0.603 -4.568 1.00 0.00 C ATOM 123 OG SER A 10 -5.703 -0.298 -5.949 1.00 0.00 O ATOM 0 H SER A 10 -5.309 -1.532 -2.134 1.00 0.00 H new ATOM 0 HA SER A 10 -4.615 -2.391 -4.865 1.00 0.00 H new ATOM 0 HB2 SER A 10 -6.778 -1.036 -4.356 1.00 0.00 H new ATOM 0 HB3 SER A 10 -5.725 0.314 -3.983 1.00 0.00 H new ATOM 0 HG SER A 10 -4.762 -0.172 -6.190 1.00 0.00 H new ATOM 129 N CYS A 11 -2.551 -1.038 -3.072 1.00 0.00 N ATOM 130 CA CYS A 11 -1.278 -0.347 -2.970 1.00 0.00 C ATOM 131 C CYS A 11 -0.339 -0.725 -4.106 1.00 0.00 C ATOM 132 O CYS A 11 0.115 -1.867 -4.186 1.00 0.00 O ATOM 133 CB CYS A 11 -0.597 -0.666 -1.637 1.00 0.00 C ATOM 134 SG CYS A 11 0.840 0.398 -1.293 1.00 0.00 S ATOM 0 H CYS A 11 -2.764 -1.657 -2.290 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.490 0.720 -3.032 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -1.322 -0.558 -0.831 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.277 -1.708 -1.640 1.00 0.00 H new ATOM 139 N SER A 12 -0.013 0.242 -4.965 1.00 0.00 N ATOM 140 CA SER A 12 0.912 -0.010 -6.057 1.00 0.00 C ATOM 141 C SER A 12 2.162 -0.648 -5.507 1.00 0.00 C ATOM 142 O SER A 12 2.605 -0.281 -4.418 1.00 0.00 O ATOM 143 CB SER A 12 1.271 1.293 -6.768 1.00 0.00 C ATOM 144 OG SER A 12 2.515 1.190 -7.440 1.00 0.00 O ATOM 0 H SER A 12 -0.374 1.195 -4.922 1.00 0.00 H new ATOM 0 HA SER A 12 0.439 -0.678 -6.777 1.00 0.00 H new ATOM 0 HB2 SER A 12 0.489 1.546 -7.484 1.00 0.00 H new ATOM 0 HB3 SER A 12 1.314 2.105 -6.042 1.00 0.00 H new ATOM 0 HG SER A 12 2.717 2.039 -7.887 1.00 0.00 H new ATOM 150 N PRO A 13 2.774 -1.610 -6.217 1.00 0.00 N ATOM 151 CA PRO A 13 3.977 -2.235 -5.711 1.00 0.00 C ATOM 152 C PRO A 13 4.964 -1.166 -5.246 1.00 0.00 C ATOM 153 O PRO A 13 5.745 -1.377 -4.312 1.00 0.00 O ATOM 154 CB PRO A 13 4.538 -3.035 -6.914 1.00 0.00 C ATOM 155 CG PRO A 13 3.672 -2.684 -8.083 1.00 0.00 C ATOM 156 CD PRO A 13 2.376 -2.156 -7.531 1.00 0.00 C ATOM 0 HA PRO A 13 3.792 -2.879 -4.851 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.578 -2.772 -7.106 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.511 -4.107 -6.716 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.157 -1.936 -8.710 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.496 -3.559 -8.709 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.946 -1.388 -8.174 1.00 0.00 H new ATOM 0 HD3 PRO A 13 1.629 -2.943 -7.432 1.00 0.00 H new ATOM 164 N SER A 14 4.897 0.005 -5.887 1.00 0.00 N ATOM 165 CA SER A 14 5.791 1.105 -5.536 1.00 0.00 C ATOM 166 C SER A 14 5.489 1.687 -4.163 1.00 0.00 C ATOM 167 O SER A 14 6.405 2.059 -3.429 1.00 0.00 O ATOM 168 CB SER A 14 5.741 2.201 -6.603 1.00 0.00 C ATOM 169 OG SER A 14 6.788 2.042 -7.545 1.00 0.00 O ATOM 0 H SER A 14 4.242 0.211 -6.641 1.00 0.00 H new ATOM 0 HA SER A 14 6.799 0.692 -5.494 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.779 2.171 -7.115 1.00 0.00 H new ATOM 0 HB3 SER A 14 5.820 3.179 -6.128 1.00 0.00 H new ATOM 0 HG SER A 14 6.734 2.753 -8.217 1.00 0.00 H new ATOM 175 N CYS A 15 4.218 1.763 -3.812 1.00 0.00 N ATOM 176 CA CYS A 15 3.832 2.301 -2.520 1.00 0.00 C ATOM 177 C CYS A 15 3.907 1.238 -1.431 1.00 0.00 C ATOM 178 O CYS A 15 3.578 1.510 -0.278 1.00 0.00 O ATOM 179 CB CYS A 15 2.431 2.915 -2.581 1.00 0.00 C ATOM 180 SG CYS A 15 2.325 4.385 -3.649 1.00 0.00 S ATOM 0 H CYS A 15 3.440 1.461 -4.399 1.00 0.00 H new ATOM 0 HA CYS A 15 4.541 3.089 -2.266 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.729 2.163 -2.942 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.118 3.186 -1.573 1.00 0.00 H new ATOM 185 N ALA A 16 4.346 0.026 -1.781 1.00 0.00 N ATOM 186 CA ALA A 16 4.454 -1.031 -0.790 1.00 0.00 C ATOM 187 C ALA A 16 5.931 -1.389 -0.576 1.00 0.00 C ATOM 188 O ALA A 16 6.752 -1.140 -1.459 1.00 0.00 O ATOM 189 CB ALA A 16 3.641 -2.228 -1.243 1.00 0.00 C ATOM 0 H ALA A 16 4.626 -0.238 -2.726 1.00 0.00 H new ATOM 0 HA ALA A 16 4.054 -0.695 0.167 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.720 -3.023 -0.502 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.596 -1.937 -1.354 1.00 0.00 H new ATOM 0 HB3 ALA A 16 4.022 -2.585 -2.200 1.00 0.00 H new ATOM 195 N PRO A 17 6.320 -1.945 0.595 1.00 0.00 N ATOM 196 CA PRO A 17 5.424 -2.280 1.707 1.00 0.00 C ATOM 197 C PRO A 17 5.328 -1.218 2.803 1.00 0.00 C ATOM 198 O PRO A 17 4.973 -1.540 3.933 1.00 0.00 O ATOM 199 CB PRO A 17 6.116 -3.505 2.268 1.00 0.00 C ATOM 200 CG PRO A 17 7.559 -3.138 2.186 1.00 0.00 C ATOM 201 CD PRO A 17 7.710 -2.340 0.912 1.00 0.00 C ATOM 0 HA PRO A 17 4.394 -2.397 1.370 1.00 0.00 H new ATOM 0 HB2 PRO A 17 5.808 -3.709 3.294 1.00 0.00 H new ATOM 0 HB3 PRO A 17 5.892 -4.398 1.685 1.00 0.00 H new ATOM 0 HG2 PRO A 17 7.863 -2.551 3.053 1.00 0.00 H new ATOM 0 HG3 PRO A 17 8.188 -4.028 2.167 1.00 0.00 H new ATOM 0 HD2 PRO A 17 8.353 -1.472 1.054 1.00 0.00 H new ATOM 0 HD3 PRO A 17 8.152 -2.936 0.113 1.00 0.00 H new ATOM 209 N GLN A 18 5.623 0.038 2.489 1.00 0.00 N ATOM 210 CA GLN A 18 5.521 1.102 3.500 1.00 0.00 C ATOM 211 C GLN A 18 4.169 1.003 4.207 1.00 0.00 C ATOM 212 O GLN A 18 4.022 1.363 5.375 1.00 0.00 O ATOM 213 CB GLN A 18 5.698 2.498 2.879 1.00 0.00 C ATOM 214 CG GLN A 18 4.457 3.095 2.219 1.00 0.00 C ATOM 215 CD GLN A 18 4.491 4.611 2.186 1.00 0.00 C ATOM 216 OE1 GLN A 18 4.281 5.224 1.139 1.00 0.00 O ATOM 217 NE2 GLN A 18 4.755 5.227 3.333 1.00 0.00 N ATOM 0 H GLN A 18 5.929 0.348 1.566 1.00 0.00 H new ATOM 0 HA GLN A 18 6.326 0.964 4.222 1.00 0.00 H new ATOM 0 HB2 GLN A 18 6.036 3.181 3.658 1.00 0.00 H new ATOM 0 HB3 GLN A 18 6.492 2.446 2.135 1.00 0.00 H new ATOM 0 HG2 GLN A 18 4.372 2.714 1.201 1.00 0.00 H new ATOM 0 HG3 GLN A 18 3.569 2.766 2.758 1.00 0.00 H new ATOM 0 HE21 GLN A 18 4.923 4.681 4.178 1.00 0.00 H new ATOM 0 HE22 GLN A 18 4.790 6.246 3.369 1.00 0.00 H new ATOM 226 N CYS A 19 3.207 0.470 3.471 1.00 0.00 N ATOM 227 CA CYS A 19 1.855 0.249 3.962 1.00 0.00 C ATOM 228 C CYS A 19 1.196 1.529 4.490 1.00 0.00 C ATOM 229 O CYS A 19 0.609 1.522 5.573 1.00 0.00 O ATOM 230 CB CYS A 19 1.846 -0.806 5.072 1.00 0.00 C ATOM 231 SG CYS A 19 2.478 -2.461 4.618 1.00 0.00 S ATOM 0 H CYS A 19 3.344 0.175 2.504 1.00 0.00 H new ATOM 0 HA CYS A 19 1.278 -0.099 3.106 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.438 -0.430 5.907 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.823 -0.917 5.431 1.00 0.00 H new ATOM 236 N SER A 20 1.275 2.622 3.734 1.00 0.00 N ATOM 237 CA SER A 20 0.649 3.882 4.166 1.00 0.00 C ATOM 238 C SER A 20 -0.356 4.386 3.132 1.00 0.00 C ATOM 239 O SER A 20 -0.056 4.455 1.939 1.00 0.00 O ATOM 240 CB SER A 20 1.691 4.970 4.463 1.00 0.00 C ATOM 241 OG SER A 20 2.910 4.409 4.920 1.00 0.00 O ATOM 0 H SER A 20 1.755 2.668 2.835 1.00 0.00 H new ATOM 0 HA SER A 20 0.117 3.665 5.092 1.00 0.00 H new ATOM 0 HB2 SER A 20 1.874 5.556 3.562 1.00 0.00 H new ATOM 0 HB3 SER A 20 1.300 5.655 5.215 1.00 0.00 H new ATOM 0 HG SER A 20 3.354 5.040 5.525 1.00 0.00 H new ATOM 247 N GLN A 21 -1.556 4.725 3.603 1.00 0.00 N ATOM 248 CA GLN A 21 -2.624 5.211 2.741 1.00 0.00 C ATOM 249 C GLN A 21 -2.172 6.368 1.858 1.00 0.00 C ATOM 250 O GLN A 21 -2.666 6.544 0.746 1.00 0.00 O ATOM 251 CB GLN A 21 -3.828 5.655 3.577 1.00 0.00 C ATOM 252 CG GLN A 21 -5.058 5.858 2.730 1.00 0.00 C ATOM 253 CD GLN A 21 -5.298 7.314 2.380 1.00 0.00 C ATOM 254 OE1 GLN A 21 -4.505 7.933 1.670 1.00 0.00 O ATOM 255 NE2 GLN A 21 -6.396 7.869 2.878 1.00 0.00 N ATOM 0 H GLN A 21 -1.811 4.669 4.589 1.00 0.00 H new ATOM 0 HA GLN A 21 -2.907 4.381 2.093 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -4.034 4.907 4.342 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -3.587 6.583 4.095 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -4.960 5.280 1.811 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -5.927 5.469 3.261 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -7.026 7.319 3.462 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -6.610 8.846 2.677 1.00 0.00 H new ATOM 264 N GLN A 22 -1.256 7.169 2.374 1.00 0.00 N ATOM 265 CA GLN A 22 -0.764 8.338 1.645 1.00 0.00 C ATOM 266 C GLN A 22 -0.289 7.985 0.232 1.00 0.00 C ATOM 267 O GLN A 22 -0.758 8.572 -0.743 1.00 0.00 O ATOM 268 CB GLN A 22 0.354 9.057 2.422 1.00 0.00 C ATOM 269 CG GLN A 22 -0.167 9.982 3.510 1.00 0.00 C ATOM 270 CD GLN A 22 0.009 9.405 4.901 1.00 0.00 C ATOM 271 OE1 GLN A 22 -0.942 9.323 5.677 1.00 0.00 O ATOM 272 NE2 GLN A 22 1.232 8.999 5.222 1.00 0.00 N ATOM 0 H GLN A 22 -0.835 7.036 3.293 1.00 0.00 H new ATOM 0 HA GLN A 22 -1.610 9.018 1.548 1.00 0.00 H new ATOM 0 HB2 GLN A 22 1.011 8.312 2.872 1.00 0.00 H new ATOM 0 HB3 GLN A 22 0.959 9.635 1.723 1.00 0.00 H new ATOM 0 HG2 GLN A 22 0.353 10.938 3.449 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -1.224 10.183 3.335 1.00 0.00 H new ATOM 0 HE21 GLN A 22 1.992 9.086 4.547 1.00 0.00 H new ATOM 0 HE22 GLN A 22 1.412 8.600 6.144 1.00 0.00 H new ATOM 281 N CYS A 23 0.638 7.042 0.112 1.00 0.00 N ATOM 282 CA CYS A 23 1.147 6.657 -1.198 1.00 0.00 C ATOM 283 C CYS A 23 0.207 5.691 -1.907 1.00 0.00 C ATOM 284 O CYS A 23 -0.086 5.856 -3.091 1.00 0.00 O ATOM 285 CB CYS A 23 2.545 6.035 -1.075 1.00 0.00 C ATOM 286 SG CYS A 23 3.411 5.795 -2.666 1.00 0.00 S ATOM 0 H CYS A 23 1.048 6.535 0.896 1.00 0.00 H new ATOM 0 HA CYS A 23 1.212 7.564 -1.799 1.00 0.00 H new ATOM 0 HB2 CYS A 23 3.157 6.671 -0.435 1.00 0.00 H new ATOM 0 HB3 CYS A 23 2.457 5.071 -0.575 1.00 0.00 H new ATOM 291 N CYS A 24 -0.242 4.666 -1.191 1.00 0.00 N ATOM 292 CA CYS A 24 -1.118 3.660 -1.779 1.00 0.00 C ATOM 293 C CYS A 24 -2.461 4.250 -2.202 1.00 0.00 C ATOM 294 O CYS A 24 -3.051 3.810 -3.188 1.00 0.00 O ATOM 295 CB CYS A 24 -1.360 2.510 -0.797 1.00 0.00 C ATOM 296 SG CYS A 24 0.146 1.824 -0.018 1.00 0.00 S ATOM 0 H CYS A 24 -0.016 4.510 -0.209 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.612 3.283 -2.668 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.030 2.859 -0.011 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.876 1.707 -1.323 1.00 0.00 H new ATOM 301 N GLN A 25 -2.964 5.218 -1.440 1.00 0.00 N ATOM 302 CA GLN A 25 -4.266 5.809 -1.747 1.00 0.00 C ATOM 303 C GLN A 25 -4.187 7.182 -2.415 1.00 0.00 C ATOM 304 O GLN A 25 -4.451 7.311 -3.610 1.00 0.00 O ATOM 305 CB GLN A 25 -5.097 5.892 -0.466 1.00 0.00 C ATOM 306 CG GLN A 25 -6.446 5.230 -0.595 1.00 0.00 C ATOM 307 CD GLN A 25 -7.589 6.224 -0.659 1.00 0.00 C ATOM 308 OE1 GLN A 25 -7.635 7.185 0.110 1.00 0.00 O ATOM 309 NE2 GLN A 25 -8.520 5.997 -1.578 1.00 0.00 N ATOM 0 H GLN A 25 -2.500 5.606 -0.618 1.00 0.00 H new ATOM 0 HA GLN A 25 -4.742 5.154 -2.477 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -4.545 5.424 0.349 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -5.236 6.939 -0.197 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -6.457 4.613 -1.493 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -6.600 4.562 0.253 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -8.442 5.188 -2.194 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -9.314 6.632 -1.668 1.00 0.00 H new ATOM 318 N GLN A 26 -3.827 8.190 -1.650 1.00 0.00 N ATOM 319 CA GLN A 26 -3.718 9.552 -2.169 1.00 0.00 C ATOM 320 C GLN A 26 -2.830 10.405 -1.258 1.00 0.00 C ATOM 321 O GLN A 26 -2.589 10.034 -0.111 1.00 0.00 O ATOM 322 CB GLN A 26 -5.109 10.186 -2.282 1.00 0.00 C ATOM 323 CG GLN A 26 -6.078 9.395 -3.144 1.00 0.00 C ATOM 324 CD GLN A 26 -7.375 10.140 -3.396 1.00 0.00 C ATOM 325 OE1 GLN A 26 -7.799 10.962 -2.585 1.00 0.00 O ATOM 326 NE2 GLN A 26 -8.011 9.855 -4.526 1.00 0.00 N ATOM 0 H GLN A 26 -3.602 8.099 -0.659 1.00 0.00 H new ATOM 0 HA GLN A 26 -3.264 9.508 -3.159 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.531 10.293 -1.283 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -5.008 11.190 -2.694 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -5.605 9.164 -4.098 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -6.298 8.444 -2.659 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -7.623 9.166 -5.170 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -8.888 10.325 -4.750 1.00 0.00 H new ATOM 335 N PRO A 27 -2.332 11.568 -1.737 1.00 0.00 N ATOM 336 CA PRO A 27 -1.479 12.439 -0.919 1.00 0.00 C ATOM 337 C PRO A 27 -2.236 13.050 0.256 1.00 0.00 C ATOM 338 O PRO A 27 -3.461 12.826 0.350 1.00 0.00 O ATOM 339 CB PRO A 27 -1.036 13.532 -1.894 1.00 0.00 C ATOM 340 CG PRO A 27 -2.091 13.555 -2.942 1.00 0.00 C ATOM 341 CD PRO A 27 -2.555 12.134 -3.087 1.00 0.00 C ATOM 342 OXT PRO A 27 -1.598 13.748 1.072 1.00 0.00 O ATOM 0 HA PRO A 27 -0.650 11.890 -0.473 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -0.953 14.497 -1.395 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -0.058 13.309 -2.321 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -2.915 14.208 -2.653 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -1.698 13.936 -3.884 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -3.604 12.080 -3.378 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -1.985 11.600 -3.847 1.00 0.00 H new TER 350 PRO A 27