USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 189 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD Set 1.1: A 20 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 22 SER OG : rot 96:sc= 0.00937 USER MOD Set 1.3: A 28 THR OG1 : rot 16:sc= 0.55 USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.212 (180deg=-0.212) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.0276 USER MOD Single : A 15 ASN : amide:sc= 0.632 K(o=0.63,f=0) USER MOD Single : A 16 THR OG1 : rot 78:sc= 1.26 USER MOD Single : A 30 ASN : amide:sc= -0.272 X(o=-0.27,f=-0.61) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.153 -4.079 -3.110 1.00 73.03 N ATOM 2 CA GLY A 1 4.400 -5.162 -2.609 1.00 1.24 C ATOM 3 C GLY A 1 4.847 -5.458 -1.203 1.00 22.24 C ATOM 4 O GLY A 1 4.596 -6.528 -0.663 1.00 65.01 O ATOM 0 H2 GLY A 1 4.851 -3.867 -4.082 1.00 73.03 H new ATOM 0 HA2 GLY A 1 3.337 -4.921 -2.624 1.00 1.24 H new ATOM 0 HA3 GLY A 1 4.536 -6.040 -3.240 1.00 1.24 H new ATOM 8 N LEU A 2 5.517 -4.479 -0.606 1.00 41.00 N ATOM 9 CA LEU A 2 6.043 -4.614 0.732 1.00 34.04 C ATOM 10 C LEU A 2 5.421 -3.522 1.579 1.00 0.24 C ATOM 11 O LEU A 2 5.675 -2.338 1.335 1.00 61.33 O ATOM 12 CB LEU A 2 7.563 -4.444 0.701 1.00 70.33 C ATOM 13 CG LEU A 2 8.308 -4.693 2.010 1.00 63.43 C ATOM 14 CD1 LEU A 2 8.216 -6.158 2.414 1.00 33.31 C ATOM 15 CD2 LEU A 2 9.756 -4.255 1.887 1.00 44.32 C ATOM 0 H LEU A 2 5.706 -3.576 -1.040 1.00 41.00 H new ATOM 0 HA LEU A 2 5.811 -5.596 1.144 1.00 34.04 H new ATOM 0 HB2 LEU A 2 7.966 -5.120 -0.053 1.00 70.33 H new ATOM 0 HB3 LEU A 2 7.785 -3.429 0.371 1.00 70.33 H new ATOM 0 HG LEU A 2 7.836 -4.099 2.793 1.00 63.43 H new ATOM 0 HD11 LEU A 2 8.754 -6.312 3.349 1.00 33.31 H new ATOM 0 HD12 LEU A 2 7.170 -6.434 2.547 1.00 33.31 H new ATOM 0 HD13 LEU A 2 8.658 -6.779 1.635 1.00 33.31 H new ATOM 0 HD21 LEU A 2 10.273 -4.439 2.829 1.00 44.32 H new ATOM 0 HD22 LEU A 2 10.241 -4.820 1.090 1.00 44.32 H new ATOM 0 HD23 LEU A 2 9.796 -3.191 1.653 1.00 44.32 H new ATOM 27 N PRO A 3 4.564 -3.857 2.525 1.00 54.31 N ATOM 28 CA PRO A 3 3.883 -2.865 3.334 1.00 33.44 C ATOM 29 C PRO A 3 4.786 -2.185 4.352 1.00 41.12 C ATOM 30 O PRO A 3 4.794 -2.539 5.529 1.00 31.14 O ATOM 31 CB PRO A 3 2.769 -3.630 4.041 1.00 43.11 C ATOM 32 CG PRO A 3 2.791 -5.017 3.470 1.00 54.32 C ATOM 33 CD PRO A 3 4.162 -5.222 2.899 1.00 11.01 C ATOM 0 HA PRO A 3 3.518 -2.054 2.703 1.00 33.44 H new ATOM 0 HB2 PRO A 3 2.932 -3.649 5.119 1.00 43.11 H new ATOM 0 HB3 PRO A 3 1.802 -3.155 3.874 1.00 43.11 H new ATOM 0 HG2 PRO A 3 2.578 -5.757 4.241 1.00 54.32 H new ATOM 0 HG3 PRO A 3 2.029 -5.131 2.699 1.00 54.32 H new ATOM 0 HD2 PRO A 3 4.843 -5.659 3.629 1.00 11.01 H new ATOM 0 HD3 PRO A 3 4.146 -5.890 2.038 1.00 11.01 H new ATOM 41 N VAL A 4 5.578 -1.234 3.890 1.00 3.22 N ATOM 42 CA VAL A 4 6.427 -0.466 4.778 1.00 44.24 C ATOM 43 C VAL A 4 6.224 1.008 4.488 1.00 35.42 C ATOM 44 O VAL A 4 7.081 1.841 4.716 1.00 30.44 O ATOM 45 CB VAL A 4 7.945 -0.877 4.713 1.00 34.52 C ATOM 46 CG1 VAL A 4 8.142 -2.297 5.207 1.00 72.05 C ATOM 47 CG2 VAL A 4 8.516 -0.742 3.329 1.00 43.24 C ATOM 0 H VAL A 4 5.650 -0.976 2.906 1.00 3.22 H new ATOM 0 HA VAL A 4 6.130 -0.686 5.804 1.00 44.24 H new ATOM 0 HB VAL A 4 8.481 -0.187 5.365 1.00 34.52 H new ATOM 0 HG11 VAL A 4 9.199 -2.558 5.152 1.00 72.05 H new ATOM 0 HG12 VAL A 4 7.802 -2.373 6.240 1.00 72.05 H new ATOM 0 HG13 VAL A 4 7.567 -2.982 4.584 1.00 72.05 H new ATOM 0 HG21 VAL A 4 9.565 -1.037 3.338 1.00 43.24 H new ATOM 0 HG22 VAL A 4 7.964 -1.385 2.643 1.00 43.24 H new ATOM 0 HG23 VAL A 4 8.434 0.294 3.001 1.00 43.24 H new ATOM 57 N CYS A 5 5.027 1.305 4.006 1.00 3.42 N ATOM 58 CA CYS A 5 4.627 2.673 3.696 1.00 4.22 C ATOM 59 C CYS A 5 3.992 3.315 4.888 1.00 42.14 C ATOM 60 O CYS A 5 3.885 4.536 4.982 1.00 52.00 O ATOM 61 CB CYS A 5 3.646 2.684 2.556 1.00 55.54 C ATOM 62 SG CYS A 5 4.309 2.017 1.015 1.00 2.01 S ATOM 0 H CYS A 5 4.306 0.608 3.818 1.00 3.42 H new ATOM 0 HA CYS A 5 5.520 3.231 3.416 1.00 4.22 H new ATOM 0 HB2 CYS A 5 2.766 2.108 2.841 1.00 55.54 H new ATOM 0 HB3 CYS A 5 3.315 3.708 2.384 1.00 55.54 H new ATOM 67 N GLY A 6 3.517 2.475 5.763 1.00 14.42 N ATOM 68 CA GLY A 6 2.896 2.918 6.990 1.00 72.34 C ATOM 69 C GLY A 6 1.488 3.438 6.813 1.00 35.15 C ATOM 70 O GLY A 6 0.808 3.753 7.790 1.00 53.32 O ATOM 0 H GLY A 6 3.547 1.462 5.651 1.00 14.42 H new ATOM 0 HA2 GLY A 6 2.880 2.089 7.697 1.00 72.34 H new ATOM 0 HA3 GLY A 6 3.509 3.703 7.433 1.00 72.34 H new ATOM 74 N GLU A 7 1.031 3.511 5.596 1.00 31.44 N ATOM 75 CA GLU A 7 -0.298 4.025 5.345 1.00 21.14 C ATOM 76 C GLU A 7 -1.197 2.964 4.721 1.00 72.14 C ATOM 77 O GLU A 7 -0.759 1.833 4.438 1.00 75.02 O ATOM 78 CB GLU A 7 -0.265 5.301 4.494 1.00 4.13 C ATOM 79 CG GLU A 7 0.150 5.101 3.059 1.00 60.40 C ATOM 80 CD GLU A 7 0.143 6.392 2.281 1.00 33.42 C ATOM 81 OE1 GLU A 7 -0.912 6.771 1.745 1.00 33.24 O ATOM 82 OE2 GLU A 7 1.192 7.050 2.192 1.00 12.22 O ATOM 0 H GLU A 7 1.548 3.226 4.764 1.00 31.44 H new ATOM 0 HA GLU A 7 -0.726 4.293 6.311 1.00 21.14 H new ATOM 0 HB2 GLU A 7 -1.256 5.755 4.510 1.00 4.13 H new ATOM 0 HB3 GLU A 7 0.419 6.011 4.958 1.00 4.13 H new ATOM 0 HG2 GLU A 7 1.149 4.665 3.028 1.00 60.40 H new ATOM 0 HG3 GLU A 7 -0.524 4.388 2.583 1.00 60.40 H new ATOM 89 N THR A 8 -2.414 3.341 4.476 1.00 13.51 N ATOM 90 CA THR A 8 -3.431 2.457 3.981 1.00 32.35 C ATOM 91 C THR A 8 -4.033 2.988 2.699 1.00 1.13 C ATOM 92 O THR A 8 -3.980 4.188 2.433 1.00 22.30 O ATOM 93 CB THR A 8 -4.541 2.293 5.038 1.00 63.21 C ATOM 94 OG1 THR A 8 -4.842 3.578 5.649 1.00 53.45 O ATOM 95 CG2 THR A 8 -4.146 1.284 6.100 1.00 51.41 C ATOM 0 H THR A 8 -2.739 4.297 4.618 1.00 13.51 H new ATOM 0 HA THR A 8 -2.971 1.490 3.775 1.00 32.35 H new ATOM 0 HB THR A 8 -5.433 1.918 4.537 1.00 63.21 H new ATOM 0 HG1 THR A 8 -5.549 3.465 6.318 1.00 53.45 H new ATOM 0 HG21 THR A 8 -4.950 1.191 6.830 1.00 51.41 H new ATOM 0 HG22 THR A 8 -3.966 0.316 5.633 1.00 51.41 H new ATOM 0 HG23 THR A 8 -3.238 1.619 6.601 1.00 51.41 H new ATOM 103 N CYS A 9 -4.601 2.128 1.929 1.00 71.23 N ATOM 104 CA CYS A 9 -5.238 2.508 0.717 1.00 32.43 C ATOM 105 C CYS A 9 -6.636 1.956 0.684 1.00 53.11 C ATOM 106 O CYS A 9 -6.868 0.897 0.174 1.00 73.42 O ATOM 107 CB CYS A 9 -4.433 2.045 -0.503 1.00 61.11 C ATOM 108 SG CYS A 9 -3.910 0.292 -0.434 1.00 21.41 S ATOM 0 H CYS A 9 -4.637 1.128 2.125 1.00 71.23 H new ATOM 0 HA CYS A 9 -5.288 3.596 0.676 1.00 32.43 H new ATOM 0 HB2 CYS A 9 -5.033 2.199 -1.400 1.00 61.11 H new ATOM 0 HB3 CYS A 9 -3.548 2.673 -0.600 1.00 61.11 H new ATOM 113 N VAL A 10 -7.561 2.647 1.294 1.00 4.22 N ATOM 114 CA VAL A 10 -8.936 2.189 1.297 1.00 1.21 C ATOM 115 C VAL A 10 -9.552 2.505 -0.056 1.00 54.10 C ATOM 116 O VAL A 10 -10.335 1.731 -0.607 1.00 32.15 O ATOM 117 CB VAL A 10 -9.758 2.842 2.432 1.00 41.43 C ATOM 118 CG1 VAL A 10 -11.177 2.291 2.466 1.00 12.10 C ATOM 119 CG2 VAL A 10 -9.076 2.635 3.778 1.00 42.24 C ATOM 0 H VAL A 10 -7.397 3.522 1.793 1.00 4.22 H new ATOM 0 HA VAL A 10 -8.949 1.114 1.477 1.00 1.21 H new ATOM 0 HB VAL A 10 -9.813 3.912 2.232 1.00 41.43 H new ATOM 0 HG11 VAL A 10 -11.733 2.767 3.274 1.00 12.10 H new ATOM 0 HG12 VAL A 10 -11.670 2.496 1.516 1.00 12.10 H new ATOM 0 HG13 VAL A 10 -11.145 1.214 2.633 1.00 12.10 H new ATOM 0 HG21 VAL A 10 -9.671 3.102 4.563 1.00 42.24 H new ATOM 0 HG22 VAL A 10 -8.984 1.568 3.979 1.00 42.24 H new ATOM 0 HG23 VAL A 10 -8.084 3.087 3.757 1.00 42.24 H new ATOM 129 N GLY A 11 -9.143 3.614 -0.608 1.00 54.42 N ATOM 130 CA GLY A 11 -9.603 4.016 -1.907 1.00 34.42 C ATOM 131 C GLY A 11 -8.708 3.473 -2.987 1.00 2.51 C ATOM 132 O GLY A 11 -9.068 3.464 -4.161 1.00 24.33 O ATOM 0 H GLY A 11 -8.485 4.261 -0.173 1.00 54.42 H new ATOM 0 HA2 GLY A 11 -10.622 3.662 -2.062 1.00 34.42 H new ATOM 0 HA3 GLY A 11 -9.632 5.104 -1.966 1.00 34.42 H new ATOM 136 N GLY A 12 -7.538 3.006 -2.589 1.00 42.41 N ATOM 137 CA GLY A 12 -6.622 2.455 -3.542 1.00 34.55 C ATOM 138 C GLY A 12 -5.671 3.490 -4.051 1.00 41.13 C ATOM 139 O GLY A 12 -5.302 3.497 -5.214 1.00 74.11 O ATOM 0 H GLY A 12 -7.212 3.001 -1.622 1.00 42.41 H new ATOM 0 HA2 GLY A 12 -6.063 1.641 -3.082 1.00 34.55 H new ATOM 0 HA3 GLY A 12 -7.177 2.028 -4.377 1.00 34.55 H new ATOM 143 N THR A 13 -5.334 4.413 -3.213 1.00 73.11 N ATOM 144 CA THR A 13 -4.383 5.428 -3.552 1.00 61.24 C ATOM 145 C THR A 13 -3.520 5.750 -2.341 1.00 25.43 C ATOM 146 O THR A 13 -4.028 6.092 -1.259 1.00 43.24 O ATOM 147 CB THR A 13 -5.089 6.692 -4.044 1.00 43.52 C ATOM 148 OG1 THR A 13 -6.020 6.330 -5.079 1.00 25.03 O ATOM 149 CG2 THR A 13 -4.087 7.689 -4.609 1.00 51.31 C ATOM 0 H THR A 13 -5.710 4.488 -2.268 1.00 73.11 H new ATOM 0 HA THR A 13 -3.750 5.055 -4.357 1.00 61.24 H new ATOM 0 HB THR A 13 -5.606 7.155 -3.203 1.00 43.52 H new ATOM 0 HG1 THR A 13 -6.480 7.133 -5.401 1.00 25.03 H new ATOM 0 HG21 THR A 13 -4.614 8.579 -4.952 1.00 51.31 H new ATOM 0 HG22 THR A 13 -3.373 7.966 -3.834 1.00 51.31 H new ATOM 0 HG23 THR A 13 -3.556 7.236 -5.446 1.00 51.31 H new ATOM 157 N CYS A 14 -2.255 5.596 -2.517 1.00 60.22 N ATOM 158 CA CYS A 14 -1.277 5.845 -1.489 1.00 24.35 C ATOM 159 C CYS A 14 -0.556 7.168 -1.743 1.00 14.12 C ATOM 160 O CYS A 14 -0.330 7.557 -2.902 1.00 61.42 O ATOM 161 CB CYS A 14 -0.291 4.693 -1.459 1.00 10.05 C ATOM 162 SG CYS A 14 -1.103 3.073 -1.273 1.00 34.34 S ATOM 0 H CYS A 14 -1.850 5.285 -3.400 1.00 60.22 H new ATOM 0 HA CYS A 14 -1.775 5.920 -0.522 1.00 24.35 H new ATOM 0 HB2 CYS A 14 0.294 4.698 -2.379 1.00 10.05 H new ATOM 0 HB3 CYS A 14 0.408 4.840 -0.636 1.00 10.05 H new ATOM 167 N ASN A 15 -0.217 7.849 -0.673 1.00 33.12 N ATOM 168 CA ASN A 15 0.419 9.160 -0.721 1.00 4.02 C ATOM 169 C ASN A 15 1.917 9.044 -0.833 1.00 22.22 C ATOM 170 O ASN A 15 2.520 9.704 -1.673 1.00 4.00 O ATOM 171 CB ASN A 15 0.089 9.978 0.533 1.00 71.32 C ATOM 172 CG ASN A 15 -1.378 10.293 0.685 1.00 1.14 C ATOM 173 OD1 ASN A 15 -1.859 11.326 0.207 1.00 44.23 O ATOM 174 ND2 ASN A 15 -2.100 9.426 1.349 1.00 34.45 N ATOM 0 H ASN A 15 -0.375 7.508 0.275 1.00 33.12 H new ATOM 0 HA ASN A 15 0.029 9.664 -1.605 1.00 4.02 H new ATOM 0 HB2 ASN A 15 0.426 9.430 1.412 1.00 71.32 H new ATOM 0 HB3 ASN A 15 0.651 10.912 0.505 1.00 71.32 H new ATOM 0 HD21 ASN A 15 -3.097 9.592 1.487 1.00 34.45 H new ATOM 0 HD22 ASN A 15 -1.666 8.585 1.728 1.00 34.45 H new ATOM 181 N THR A 16 2.508 8.230 0.041 1.00 71.33 N ATOM 182 CA THR A 16 3.951 8.023 0.089 1.00 54.12 C ATOM 183 C THR A 16 4.539 7.688 -1.306 1.00 62.13 C ATOM 184 O THR A 16 4.179 6.660 -1.918 1.00 21.54 O ATOM 185 CB THR A 16 4.307 6.908 1.102 1.00 13.24 C ATOM 186 OG1 THR A 16 3.773 7.249 2.401 1.00 63.25 O ATOM 187 CG2 THR A 16 5.818 6.725 1.216 1.00 51.42 C ATOM 0 H THR A 16 1.994 7.693 0.739 1.00 71.33 H new ATOM 0 HA THR A 16 4.400 8.961 0.417 1.00 54.12 H new ATOM 0 HB THR A 16 3.871 5.975 0.746 1.00 13.24 H new ATOM 0 HG1 THR A 16 2.813 7.054 2.421 1.00 63.25 H new ATOM 0 HG21 THR A 16 6.036 5.935 1.935 1.00 51.42 H new ATOM 0 HG22 THR A 16 6.226 6.452 0.243 1.00 51.42 H new ATOM 0 HG23 THR A 16 6.273 7.657 1.552 1.00 51.42 H new ATOM 195 N PRO A 17 5.420 8.580 -1.833 1.00 11.21 N ATOM 196 CA PRO A 17 6.074 8.395 -3.126 1.00 62.23 C ATOM 197 C PRO A 17 6.822 7.078 -3.190 1.00 75.23 C ATOM 198 O PRO A 17 7.728 6.813 -2.381 1.00 24.44 O ATOM 199 CB PRO A 17 7.060 9.563 -3.214 1.00 14.31 C ATOM 200 CG PRO A 17 6.485 10.600 -2.325 1.00 33.11 C ATOM 201 CD PRO A 17 5.820 9.856 -1.206 1.00 43.44 C ATOM 0 HA PRO A 17 5.355 8.373 -3.945 1.00 62.23 H new ATOM 0 HB2 PRO A 17 8.057 9.267 -2.886 1.00 14.31 H new ATOM 0 HB3 PRO A 17 7.156 9.926 -4.237 1.00 14.31 H new ATOM 0 HG2 PRO A 17 7.262 11.264 -1.946 1.00 33.11 H new ATOM 0 HG3 PRO A 17 5.768 11.221 -2.862 1.00 33.11 H new ATOM 0 HD2 PRO A 17 6.500 9.697 -0.369 1.00 43.44 H new ATOM 0 HD3 PRO A 17 4.959 10.400 -0.818 1.00 43.44 H new ATOM 209 N GLY A 18 6.419 6.244 -4.104 1.00 3.53 N ATOM 210 CA GLY A 18 7.038 4.968 -4.256 1.00 40.30 C ATOM 211 C GLY A 18 6.141 3.860 -3.784 1.00 44.24 C ATOM 212 O GLY A 18 6.493 2.682 -3.875 1.00 10.45 O ATOM 0 H GLY A 18 5.659 6.430 -4.758 1.00 3.53 H new ATOM 0 HA2 GLY A 18 7.293 4.809 -5.304 1.00 40.30 H new ATOM 0 HA3 GLY A 18 7.971 4.946 -3.694 1.00 40.30 H new ATOM 216 N CYS A 19 4.995 4.216 -3.260 1.00 25.31 N ATOM 217 CA CYS A 19 4.068 3.215 -2.825 1.00 53.33 C ATOM 218 C CYS A 19 2.953 3.034 -3.806 1.00 12.33 C ATOM 219 O CYS A 19 2.599 3.936 -4.567 1.00 53.51 O ATOM 220 CB CYS A 19 3.476 3.517 -1.468 1.00 73.32 C ATOM 221 SG CYS A 19 4.685 3.656 -0.118 1.00 64.13 S ATOM 0 H CYS A 19 4.689 5.180 -3.127 1.00 25.31 H new ATOM 0 HA CYS A 19 4.647 2.295 -2.752 1.00 53.33 H new ATOM 0 HB2 CYS A 19 2.916 4.450 -1.532 1.00 73.32 H new ATOM 0 HB3 CYS A 19 2.762 2.733 -1.217 1.00 73.32 H new ATOM 226 N THR A 20 2.404 1.890 -3.750 1.00 61.21 N ATOM 227 CA THR A 20 1.322 1.457 -4.548 1.00 61.34 C ATOM 228 C THR A 20 0.393 0.638 -3.670 1.00 73.40 C ATOM 229 O THR A 20 0.811 0.149 -2.602 1.00 24.41 O ATOM 230 CB THR A 20 1.849 0.582 -5.702 1.00 74.51 C ATOM 231 OG1 THR A 20 2.983 -0.196 -5.251 1.00 64.04 O ATOM 232 CG2 THR A 20 2.223 1.411 -6.923 1.00 70.44 C ATOM 0 H THR A 20 2.719 1.173 -3.097 1.00 61.21 H new ATOM 0 HA THR A 20 0.793 2.312 -4.969 1.00 61.34 H new ATOM 0 HB THR A 20 1.046 -0.090 -6.004 1.00 74.51 H new ATOM 0 HG1 THR A 20 3.313 -0.751 -5.988 1.00 64.04 H new ATOM 0 HG21 THR A 20 2.589 0.753 -7.711 1.00 70.44 H new ATOM 0 HG22 THR A 20 1.345 1.950 -7.279 1.00 70.44 H new ATOM 0 HG23 THR A 20 3.003 2.124 -6.654 1.00 70.44 H new ATOM 240 N CYS A 21 -0.846 0.537 -4.046 1.00 42.41 N ATOM 241 CA CYS A 21 -1.774 -0.298 -3.330 1.00 5.32 C ATOM 242 C CYS A 21 -1.793 -1.683 -3.975 1.00 22.32 C ATOM 243 O CYS A 21 -2.614 -1.974 -4.862 1.00 73.24 O ATOM 244 CB CYS A 21 -3.162 0.317 -3.349 1.00 15.51 C ATOM 245 SG CYS A 21 -4.377 -0.470 -2.253 1.00 52.14 S ATOM 0 H CYS A 21 -1.244 1.024 -4.849 1.00 42.41 H new ATOM 0 HA CYS A 21 -1.460 -0.386 -2.290 1.00 5.32 H new ATOM 0 HB2 CYS A 21 -3.079 1.369 -3.075 1.00 15.51 H new ATOM 0 HB3 CYS A 21 -3.542 0.282 -4.370 1.00 15.51 H new ATOM 250 N SER A 22 -0.822 -2.482 -3.631 1.00 51.02 N ATOM 251 CA SER A 22 -0.706 -3.792 -4.126 1.00 54.15 C ATOM 252 C SER A 22 -1.568 -4.765 -3.323 1.00 65.55 C ATOM 253 O SER A 22 -2.204 -5.647 -3.898 1.00 20.45 O ATOM 254 CB SER A 22 0.746 -4.182 -4.074 1.00 23.13 C ATOM 255 OG SER A 22 1.544 -3.277 -4.830 1.00 31.53 O ATOM 0 H SER A 22 -0.080 -2.218 -2.982 1.00 51.02 H new ATOM 0 HA SER A 22 -1.065 -3.833 -5.154 1.00 54.15 H new ATOM 0 HB2 SER A 22 1.086 -4.195 -3.038 1.00 23.13 H new ATOM 0 HB3 SER A 22 0.869 -5.193 -4.462 1.00 23.13 H new ATOM 0 HG SER A 22 1.925 -2.599 -4.233 1.00 31.53 H new ATOM 261 N TRP A 23 -1.613 -4.602 -2.007 1.00 31.24 N ATOM 262 CA TRP A 23 -2.407 -5.497 -1.182 1.00 11.44 C ATOM 263 C TRP A 23 -3.492 -4.690 -0.475 1.00 64.22 C ATOM 264 O TRP A 23 -3.325 -4.284 0.674 1.00 51.45 O ATOM 265 CB TRP A 23 -1.553 -6.262 -0.136 1.00 75.22 C ATOM 266 CG TRP A 23 -0.289 -6.911 -0.666 1.00 44.10 C ATOM 267 CD1 TRP A 23 0.969 -6.727 -0.178 1.00 64.21 C ATOM 268 CD2 TRP A 23 -0.149 -7.825 -1.773 1.00 35.02 C ATOM 269 NE1 TRP A 23 1.880 -7.451 -0.902 1.00 32.51 N ATOM 270 CE2 TRP A 23 1.224 -8.135 -1.884 1.00 24.21 C ATOM 271 CE3 TRP A 23 -1.040 -8.409 -2.676 1.00 1.33 C ATOM 272 CZ2 TRP A 23 1.719 -8.997 -2.857 1.00 3.24 C ATOM 273 CZ3 TRP A 23 -0.544 -9.264 -3.639 1.00 54.43 C ATOM 274 CH2 TRP A 23 0.822 -9.550 -3.722 1.00 33.21 C ATOM 0 H TRP A 23 -1.118 -3.871 -1.497 1.00 31.24 H new ATOM 0 HA TRP A 23 -2.850 -6.247 -1.837 1.00 11.44 H new ATOM 0 HB2 TRP A 23 -1.277 -5.568 0.658 1.00 75.22 H new ATOM 0 HB3 TRP A 23 -2.174 -7.035 0.317 1.00 75.22 H new ATOM 0 HD1 TRP A 23 1.215 -6.097 0.664 1.00 64.21 H new ATOM 0 HE1 TRP A 23 2.886 -7.475 -0.734 1.00 32.51 H new ATOM 0 HE3 TRP A 23 -2.097 -8.196 -2.622 1.00 1.33 H new ATOM 0 HZ2 TRP A 23 2.774 -9.220 -2.925 1.00 3.24 H new ATOM 0 HZ3 TRP A 23 -1.224 -9.721 -4.342 1.00 54.43 H new ATOM 0 HH2 TRP A 23 1.175 -10.224 -4.489 1.00 33.21 H new ATOM 285 N TRP A 24 -4.580 -4.441 -1.182 1.00 63.13 N ATOM 286 CA TRP A 24 -5.686 -3.600 -0.701 1.00 1.22 C ATOM 287 C TRP A 24 -6.263 -4.157 0.619 1.00 51.21 C ATOM 288 O TRP A 24 -6.572 -5.355 0.705 1.00 5.51 O ATOM 289 CB TRP A 24 -6.785 -3.524 -1.788 1.00 51.41 C ATOM 290 CG TRP A 24 -7.913 -2.591 -1.453 1.00 51.31 C ATOM 291 CD1 TRP A 24 -7.928 -1.246 -1.633 1.00 34.24 C ATOM 292 CD2 TRP A 24 -9.193 -2.931 -0.890 1.00 4.13 C ATOM 293 NE1 TRP A 24 -9.120 -0.724 -1.186 1.00 70.33 N ATOM 294 CE2 TRP A 24 -9.909 -1.734 -0.733 1.00 21.13 C ATOM 295 CE3 TRP A 24 -9.791 -4.124 -0.494 1.00 74.43 C ATOM 296 CZ2 TRP A 24 -11.190 -1.694 -0.200 1.00 60.34 C ATOM 297 CZ3 TRP A 24 -11.068 -4.085 0.035 1.00 62.14 C ATOM 298 CH2 TRP A 24 -11.752 -2.877 0.177 1.00 70.10 C ATOM 0 H TRP A 24 -4.732 -4.817 -2.118 1.00 63.13 H new ATOM 0 HA TRP A 24 -5.310 -2.597 -0.502 1.00 1.22 H new ATOM 0 HB2 TRP A 24 -6.331 -3.207 -2.727 1.00 51.41 H new ATOM 0 HB3 TRP A 24 -7.190 -4.523 -1.951 1.00 51.41 H new ATOM 0 HD1 TRP A 24 -7.123 -0.670 -2.064 1.00 34.24 H new ATOM 0 HE1 TRP A 24 -9.372 0.264 -1.193 1.00 70.33 H new ATOM 0 HE3 TRP A 24 -9.267 -5.063 -0.598 1.00 74.43 H new ATOM 0 HZ2 TRP A 24 -11.721 -0.760 -0.088 1.00 60.34 H new ATOM 0 HZ3 TRP A 24 -11.544 -5.004 0.343 1.00 62.14 H new ATOM 0 HH2 TRP A 24 -12.748 -2.880 0.595 1.00 70.10 H new ATOM 309 N PRO A 25 -6.477 -3.312 1.653 1.00 63.34 N ATOM 310 CA PRO A 25 -6.289 -1.860 1.613 1.00 71.11 C ATOM 311 C PRO A 25 -5.016 -1.376 2.342 1.00 63.24 C ATOM 312 O PRO A 25 -5.030 -0.345 3.023 1.00 73.42 O ATOM 313 CB PRO A 25 -7.523 -1.410 2.402 1.00 74.42 C ATOM 314 CG PRO A 25 -7.770 -2.506 3.405 1.00 54.31 C ATOM 315 CD PRO A 25 -6.967 -3.710 2.965 1.00 44.32 C ATOM 0 HA PRO A 25 -6.179 -1.476 0.599 1.00 71.11 H new ATOM 0 HB2 PRO A 25 -7.347 -0.455 2.897 1.00 74.42 H new ATOM 0 HB3 PRO A 25 -8.383 -1.275 1.746 1.00 74.42 H new ATOM 0 HG2 PRO A 25 -7.469 -2.188 4.403 1.00 54.31 H new ATOM 0 HG3 PRO A 25 -8.831 -2.749 3.454 1.00 54.31 H new ATOM 0 HD2 PRO A 25 -6.150 -3.924 3.654 1.00 44.32 H new ATOM 0 HD3 PRO A 25 -7.582 -4.608 2.911 1.00 44.32 H new ATOM 323 N VAL A 26 -3.929 -2.072 2.178 1.00 41.22 N ATOM 324 CA VAL A 26 -2.684 -1.696 2.822 1.00 13.22 C ATOM 325 C VAL A 26 -1.725 -1.197 1.748 1.00 64.01 C ATOM 326 O VAL A 26 -1.659 -1.782 0.661 1.00 30.03 O ATOM 327 CB VAL A 26 -2.037 -2.906 3.565 1.00 51.04 C ATOM 328 CG1 VAL A 26 -0.823 -2.474 4.379 1.00 71.32 C ATOM 329 CG2 VAL A 26 -3.052 -3.617 4.450 1.00 32.13 C ATOM 0 H VAL A 26 -3.870 -2.911 1.601 1.00 41.22 H new ATOM 0 HA VAL A 26 -2.888 -0.920 3.560 1.00 13.22 H new ATOM 0 HB VAL A 26 -1.698 -3.610 2.805 1.00 51.04 H new ATOM 0 HG11 VAL A 26 -0.396 -3.341 4.884 1.00 71.32 H new ATOM 0 HG12 VAL A 26 -0.077 -2.037 3.715 1.00 71.32 H new ATOM 0 HG13 VAL A 26 -1.126 -1.735 5.121 1.00 71.32 H new ATOM 0 HG21 VAL A 26 -2.571 -4.455 4.954 1.00 32.13 H new ATOM 0 HG22 VAL A 26 -3.438 -2.920 5.193 1.00 32.13 H new ATOM 0 HG23 VAL A 26 -3.874 -3.986 3.837 1.00 32.13 H new ATOM 339 N CYS A 27 -0.975 -0.149 2.027 1.00 52.13 N ATOM 340 CA CYS A 27 -0.076 0.342 1.041 1.00 52.14 C ATOM 341 C CYS A 27 1.223 -0.349 1.135 1.00 13.33 C ATOM 342 O CYS A 27 1.721 -0.694 2.222 1.00 62.14 O ATOM 343 CB CYS A 27 0.153 1.814 1.125 1.00 5.01 C ATOM 344 SG CYS A 27 -1.280 2.838 0.733 1.00 44.02 S ATOM 0 H CYS A 27 -0.979 0.359 2.912 1.00 52.13 H new ATOM 0 HA CYS A 27 -0.551 0.138 0.081 1.00 52.14 H new ATOM 0 HB2 CYS A 27 0.488 2.056 2.134 1.00 5.01 H new ATOM 0 HB3 CYS A 27 0.965 2.079 0.447 1.00 5.01 H new ATOM 349 N THR A 28 1.785 -0.491 0.021 1.00 33.41 N ATOM 350 CA THR A 28 2.936 -1.273 -0.172 1.00 45.30 C ATOM 351 C THR A 28 3.928 -0.539 -1.030 1.00 34.54 C ATOM 352 O THR A 28 3.564 0.362 -1.758 1.00 74.12 O ATOM 353 CB THR A 28 2.533 -2.584 -0.840 1.00 2.15 C ATOM 354 OG1 THR A 28 1.651 -2.304 -1.920 1.00 64.30 O ATOM 355 CG2 THR A 28 1.840 -3.505 0.135 1.00 23.00 C ATOM 0 H THR A 28 1.446 -0.047 -0.833 1.00 33.41 H new ATOM 0 HA THR A 28 3.404 -1.478 0.791 1.00 45.30 H new ATOM 0 HB THR A 28 3.436 -3.078 -1.199 1.00 2.15 H new ATOM 0 HG1 THR A 28 1.700 -1.351 -2.144 1.00 64.30 H new ATOM 0 HG21 THR A 28 1.565 -4.430 -0.371 1.00 23.00 H new ATOM 0 HG22 THR A 28 2.512 -3.730 0.963 1.00 23.00 H new ATOM 0 HG23 THR A 28 0.942 -3.020 0.518 1.00 23.00 H new ATOM 363 N ARG A 29 5.158 -0.918 -0.922 1.00 34.03 N ATOM 364 CA ARG A 29 6.217 -0.307 -1.652 1.00 50.33 C ATOM 365 C ARG A 29 6.402 -0.986 -2.990 1.00 53.34 C ATOM 366 O ARG A 29 6.156 -0.419 -4.037 1.00 12.22 O ATOM 367 CB ARG A 29 7.494 -0.422 -0.836 1.00 31.45 C ATOM 368 CG ARG A 29 7.561 0.408 0.407 1.00 50.32 C ATOM 369 CD ARG A 29 7.575 1.899 0.115 1.00 14.42 C ATOM 370 NE ARG A 29 8.703 2.320 -0.726 1.00 51.01 N ATOM 371 CZ ARG A 29 8.867 3.565 -1.206 1.00 10.14 C ATOM 372 NH1 ARG A 29 7.986 4.522 -0.902 1.00 23.33 N ATOM 373 NH2 ARG A 29 9.906 3.850 -1.975 1.00 0.33 N ATOM 0 H ARG A 29 5.461 -1.677 -0.311 1.00 34.03 H new ATOM 0 HA ARG A 29 5.977 0.741 -1.833 1.00 50.33 H new ATOM 0 HB2 ARG A 29 7.630 -1.467 -0.558 1.00 31.45 H new ATOM 0 HB3 ARG A 29 8.334 -0.151 -1.475 1.00 31.45 H new ATOM 0 HG2 ARG A 29 6.706 0.174 1.042 1.00 50.32 H new ATOM 0 HG3 ARG A 29 8.457 0.143 0.968 1.00 50.32 H new ATOM 0 HD2 ARG A 29 6.642 2.174 -0.378 1.00 14.42 H new ATOM 0 HD3 ARG A 29 7.611 2.446 1.057 1.00 14.42 H new ATOM 0 HE ARG A 29 9.408 1.622 -0.961 1.00 51.01 H new ATOM 0 HH11 ARG A 29 7.187 4.309 -0.305 1.00 23.33 H new ATOM 0 HH12 ARG A 29 8.112 5.466 -1.267 1.00 23.33 H new ATOM 0 HH21 ARG A 29 10.585 3.124 -2.205 1.00 0.33 H new ATOM 0 HH22 ARG A 29 10.028 4.795 -2.338 1.00 0.33 H new ATOM 387 N ASN A 30 6.796 -2.206 -2.915 1.00 62.21 N ATOM 388 CA ASN A 30 7.082 -3.048 -4.016 1.00 33.30 C ATOM 389 C ASN A 30 6.302 -4.289 -3.777 1.00 75.41 C ATOM 390 O ASN A 30 6.652 -5.383 -4.197 1.00 42.24 O ATOM 391 CB ASN A 30 8.577 -3.337 -3.970 1.00 35.22 C ATOM 392 CG ASN A 30 9.071 -3.787 -2.588 1.00 11.32 C ATOM 393 OD1 ASN A 30 9.365 -2.966 -1.738 1.00 13.10 O ATOM 394 ND2 ASN A 30 9.173 -5.060 -2.358 1.00 11.22 N ATOM 0 H ASN A 30 6.936 -2.673 -2.019 1.00 62.21 H new ATOM 0 HA ASN A 30 6.828 -2.618 -4.985 1.00 33.30 H new ATOM 0 HB2 ASN A 30 8.812 -4.111 -4.701 1.00 35.22 H new ATOM 0 HB3 ASN A 30 9.122 -2.441 -4.268 1.00 35.22 H new ATOM 0 HD21 ASN A 30 9.505 -5.389 -1.451 1.00 11.22 H new ATOM 0 HD22 ASN A 30 8.922 -5.731 -3.084 1.00 11.22 H new TER 401 ASN A 30