USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 202 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 SER N :NH3+ -115:sc= 0.303 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 GLN : amide:sc= 0.225 K(o=0.22,f=-15!) USER MOD Single : A 21 SER OG : rot 180:sc= 0.443 USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0.0211 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 HIS : no HD1:sc= -0.756 K(o=-0.76,f=-0.13) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 0.939 0.374 -0.298 1.00 0.00 N ATOM 2 CA SER A 1 1.909 0.182 -1.370 1.00 0.00 C ATOM 3 C SER A 1 3.306 -0.049 -0.803 1.00 0.00 C ATOM 4 O SER A 1 3.603 0.338 0.326 1.00 0.00 O ATOM 5 CB SER A 1 1.918 1.395 -2.301 1.00 0.00 C ATOM 6 OG SER A 1 2.145 2.592 -1.577 1.00 0.00 O ATOM 0 H1 SER A 1 0.255 -0.409 -0.305 1.00 0.00 H new ATOM 0 H2 SER A 1 1.433 0.395 0.617 1.00 0.00 H new ATOM 0 H3 SER A 1 0.437 1.274 -0.441 1.00 0.00 H new ATOM 0 HA SER A 1 1.616 -0.701 -1.938 1.00 0.00 H new ATOM 0 HB2 SER A 1 2.693 1.271 -3.057 1.00 0.00 H new ATOM 0 HB3 SER A 1 0.966 1.460 -2.828 1.00 0.00 H new ATOM 0 HG SER A 1 2.148 3.353 -2.195 1.00 0.00 H new ATOM 12 N GLY A 2 4.163 -0.685 -1.598 1.00 0.00 N ATOM 13 CA GLY A 2 5.519 -0.957 -1.160 1.00 0.00 C ATOM 14 C GLY A 2 6.398 0.278 -1.191 1.00 0.00 C ATOM 15 O GLY A 2 5.950 1.319 -1.668 1.00 0.00 O ATOM 0 H GLY A 2 3.941 -1.016 -2.537 1.00 0.00 H new ATOM 0 HA2 GLY A 2 5.497 -1.358 -0.147 1.00 0.00 H new ATOM 0 HA3 GLY A 2 5.956 -1.726 -1.797 1.00 0.00 H new ATOM 19 N PRO A 3 7.639 0.143 -0.678 1.00 0.00 N ATOM 20 CA PRO A 3 8.474 1.305 -0.422 1.00 0.00 C ATOM 21 C PRO A 3 9.036 1.874 -1.727 1.00 0.00 C ATOM 22 O PRO A 3 9.576 2.978 -1.778 1.00 0.00 O ATOM 23 CB PRO A 3 9.555 0.812 0.525 1.00 0.00 C ATOM 24 CG PRO A 3 9.570 -0.702 0.386 1.00 0.00 C ATOM 25 CD PRO A 3 8.184 -1.087 -0.109 1.00 0.00 C ATOM 0 HA PRO A 3 7.920 2.131 0.023 1.00 0.00 H new ATOM 0 HB2 PRO A 3 10.525 1.238 0.267 1.00 0.00 H new ATOM 0 HB3 PRO A 3 9.340 1.108 1.552 1.00 0.00 H new ATOM 0 HG2 PRO A 3 10.339 -1.022 -0.317 1.00 0.00 H new ATOM 0 HG3 PRO A 3 9.791 -1.180 1.340 1.00 0.00 H new ATOM 0 HD2 PRO A 3 8.236 -1.880 -0.855 1.00 0.00 H new ATOM 0 HD3 PRO A 3 7.561 -1.457 0.705 1.00 0.00 H new ATOM 33 N ASN A 4 8.894 1.088 -2.790 1.00 0.00 N ATOM 34 CA ASN A 4 9.378 1.489 -4.106 1.00 0.00 C ATOM 35 C ASN A 4 8.244 2.059 -4.952 1.00 0.00 C ATOM 36 O ASN A 4 8.448 2.450 -6.101 1.00 0.00 O ATOM 37 CB ASN A 4 10.014 0.296 -4.823 1.00 0.00 C ATOM 38 CG ASN A 4 11.498 0.173 -4.537 1.00 0.00 C ATOM 39 OD1 ASN A 4 12.332 0.630 -5.319 1.00 0.00 O ATOM 40 ND2 ASN A 4 11.834 -0.447 -3.411 1.00 0.00 N ATOM 0 H ASN A 4 8.448 0.171 -2.766 1.00 0.00 H new ATOM 0 HA ASN A 4 10.130 2.266 -3.968 1.00 0.00 H new ATOM 0 HB2 ASN A 4 9.510 -0.620 -4.515 1.00 0.00 H new ATOM 0 HB3 ASN A 4 9.861 0.398 -5.897 1.00 0.00 H new ATOM 0 HD21 ASN A 4 12.817 -0.560 -3.165 1.00 0.00 H new ATOM 0 HD22 ASN A 4 11.109 -0.810 -2.793 1.00 0.00 H new ATOM 47 N GLY A 5 7.047 2.105 -4.375 1.00 0.00 N ATOM 48 CA GLY A 5 5.898 2.630 -5.089 1.00 0.00 C ATOM 49 C GLY A 5 5.174 1.563 -5.886 1.00 0.00 C ATOM 50 O GLY A 5 4.587 1.850 -6.929 1.00 0.00 O ATOM 0 H GLY A 5 6.853 1.788 -3.425 1.00 0.00 H new ATOM 0 HA2 GLY A 5 5.206 3.080 -4.377 1.00 0.00 H new ATOM 0 HA3 GLY A 5 6.224 3.424 -5.762 1.00 0.00 H new ATOM 54 N GLN A 6 5.216 0.329 -5.394 1.00 0.00 N ATOM 55 CA GLN A 6 4.560 -0.785 -6.069 1.00 0.00 C ATOM 56 C GLN A 6 3.043 -0.639 -6.012 1.00 0.00 C ATOM 57 O GLN A 6 2.500 -0.050 -5.076 1.00 0.00 O ATOM 58 CB GLN A 6 4.981 -2.112 -5.435 1.00 0.00 C ATOM 59 CG GLN A 6 6.479 -2.363 -5.487 1.00 0.00 C ATOM 60 CD GLN A 6 7.181 -1.975 -4.201 1.00 0.00 C ATOM 61 OE1 GLN A 6 7.183 -0.808 -3.809 1.00 0.00 O ATOM 62 NE2 GLN A 6 7.781 -2.955 -3.535 1.00 0.00 N ATOM 0 H GLN A 6 5.697 0.075 -4.531 1.00 0.00 H new ATOM 0 HA GLN A 6 4.868 -0.776 -7.114 1.00 0.00 H new ATOM 0 HB2 GLN A 6 4.654 -2.128 -4.395 1.00 0.00 H new ATOM 0 HB3 GLN A 6 4.467 -2.927 -5.943 1.00 0.00 H new ATOM 0 HG2 GLN A 6 6.660 -3.418 -5.691 1.00 0.00 H new ATOM 0 HG3 GLN A 6 6.909 -1.800 -6.315 1.00 0.00 H new ATOM 0 HE21 GLN A 6 7.754 -3.908 -3.897 1.00 0.00 H new ATOM 0 HE22 GLN A 6 8.268 -2.754 -2.662 1.00 0.00 H new ATOM 71 N CYS A 7 2.363 -1.177 -7.018 1.00 0.00 N ATOM 72 CA CYS A 7 0.909 -1.107 -7.084 1.00 0.00 C ATOM 73 C CYS A 7 0.334 -2.349 -7.759 1.00 0.00 C ATOM 74 O CYS A 7 0.895 -2.858 -8.728 1.00 0.00 O ATOM 75 CB CYS A 7 0.472 0.148 -7.843 1.00 0.00 C ATOM 76 SG CYS A 7 -1.306 0.196 -8.238 1.00 0.00 S ATOM 0 H CYS A 7 2.797 -1.667 -7.800 1.00 0.00 H new ATOM 0 HA CYS A 7 0.526 -1.059 -6.065 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.725 1.026 -7.249 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.041 0.216 -8.770 1.00 0.00 H new ATOM 81 N GLY A 8 -0.790 -2.832 -7.238 1.00 0.00 N ATOM 82 CA GLY A 8 -1.423 -4.010 -7.802 1.00 0.00 C ATOM 83 C GLY A 8 -1.620 -5.109 -6.777 1.00 0.00 C ATOM 84 O GLY A 8 -1.671 -4.812 -5.584 1.00 0.00 O ATOM 0 H GLY A 8 -1.273 -2.429 -6.436 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.389 -3.733 -8.223 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.814 -4.388 -8.623 1.00 0.00 H new ATOM 88 N PRO A 9 -1.732 -6.366 -7.258 1.00 0.00 N ATOM 89 CA PRO A 9 -2.399 -7.404 -6.492 1.00 0.00 C ATOM 90 C PRO A 9 -1.516 -7.887 -5.339 1.00 0.00 C ATOM 91 O PRO A 9 -0.885 -8.941 -5.402 1.00 0.00 O ATOM 92 CB PRO A 9 -2.709 -8.499 -7.501 1.00 0.00 C ATOM 93 CG PRO A 9 -2.584 -7.860 -8.874 1.00 0.00 C ATOM 94 CD PRO A 9 -1.665 -6.664 -8.686 1.00 0.00 C ATOM 0 HA PRO A 9 -3.312 -7.052 -6.012 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.015 -9.333 -7.395 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.712 -8.897 -7.347 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.170 -8.563 -9.597 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -3.558 -7.550 -9.252 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -0.646 -6.895 -8.995 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -1.994 -5.814 -9.284 1.00 0.00 H new ATOM 102 N GLY A 10 -1.573 -7.143 -4.239 1.00 0.00 N ATOM 103 CA GLY A 10 -0.874 -7.548 -3.033 1.00 0.00 C ATOM 104 C GLY A 10 -0.182 -6.387 -2.346 1.00 0.00 C ATOM 105 O GLY A 10 0.269 -6.511 -1.207 1.00 0.00 O ATOM 0 H GLY A 10 -2.090 -6.267 -4.161 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.583 -8.005 -2.342 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.136 -8.310 -3.283 1.00 0.00 H new ATOM 109 N TRP A 11 -0.096 -5.258 -3.040 1.00 0.00 N ATOM 110 CA TRP A 11 0.549 -4.071 -2.490 1.00 0.00 C ATOM 111 C TRP A 11 -0.457 -2.939 -2.310 1.00 0.00 C ATOM 112 O TRP A 11 -0.350 -2.143 -1.379 1.00 0.00 O ATOM 113 CB TRP A 11 1.689 -3.616 -3.402 1.00 0.00 C ATOM 114 CG TRP A 11 2.568 -4.740 -3.861 1.00 0.00 C ATOM 115 CD1 TRP A 11 2.443 -5.458 -5.016 1.00 0.00 C ATOM 116 CD2 TRP A 11 3.703 -5.276 -3.173 1.00 0.00 C ATOM 117 NE1 TRP A 11 3.433 -6.408 -5.088 1.00 0.00 N ATOM 118 CE2 TRP A 11 4.220 -6.316 -3.970 1.00 0.00 C ATOM 119 CE3 TRP A 11 4.336 -4.977 -1.964 1.00 0.00 C ATOM 120 CZ2 TRP A 11 5.337 -7.057 -3.594 1.00 0.00 C ATOM 121 CZ3 TRP A 11 5.444 -5.713 -1.591 1.00 0.00 C ATOM 122 CH2 TRP A 11 5.936 -6.743 -2.404 1.00 0.00 C ATOM 0 H TRP A 11 -0.464 -5.139 -3.984 1.00 0.00 H new ATOM 0 HA TRP A 11 0.956 -4.329 -1.512 1.00 0.00 H new ATOM 0 HB2 TRP A 11 1.269 -3.114 -4.273 1.00 0.00 H new ATOM 0 HB3 TRP A 11 2.297 -2.882 -2.873 1.00 0.00 H new ATOM 0 HD1 TRP A 11 1.679 -5.302 -5.763 1.00 0.00 H new ATOM 0 HE1 TRP A 11 3.561 -7.074 -5.850 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.965 -4.184 -1.332 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 5.717 -7.851 -4.219 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 5.939 -5.491 -0.657 1.00 0.00 H new ATOM 0 HH2 TRP A 11 6.805 -7.300 -2.085 1.00 0.00 H new ATOM 133 N GLY A 12 -1.436 -2.874 -3.208 1.00 0.00 N ATOM 134 CA GLY A 12 -2.447 -1.836 -3.130 1.00 0.00 C ATOM 135 C GLY A 12 -2.256 -0.760 -4.180 1.00 0.00 C ATOM 136 O GLY A 12 -1.568 -0.973 -5.178 1.00 0.00 O ATOM 0 H GLY A 12 -1.547 -3.522 -3.988 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.433 -2.284 -3.249 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.421 -1.381 -2.140 1.00 0.00 H new ATOM 140 N GLY A 13 -2.868 0.399 -3.957 1.00 0.00 N ATOM 141 CA GLY A 13 -2.751 1.494 -4.902 1.00 0.00 C ATOM 142 C GLY A 13 -2.189 2.750 -4.266 1.00 0.00 C ATOM 143 O GLY A 13 -1.602 2.700 -3.185 1.00 0.00 O ATOM 0 H GLY A 13 -3.443 0.599 -3.139 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -2.108 1.190 -5.728 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -3.732 1.712 -5.325 1.00 0.00 H new ATOM 147 N CYS A 14 -2.368 3.882 -4.939 1.00 0.00 N ATOM 148 CA CYS A 14 -1.874 5.158 -4.436 1.00 0.00 C ATOM 149 C CYS A 14 -2.973 6.216 -4.461 1.00 0.00 C ATOM 150 O CYS A 14 -4.004 6.039 -5.111 1.00 0.00 O ATOM 151 CB CYS A 14 -0.679 5.629 -5.267 1.00 0.00 C ATOM 152 SG CYS A 14 0.768 4.525 -5.182 1.00 0.00 S ATOM 0 H CYS A 14 -2.852 3.941 -5.835 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.557 5.014 -3.403 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.989 5.725 -6.308 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.385 6.623 -4.930 1.00 0.00 H new ATOM 157 N ARG A 15 -2.746 7.314 -3.748 1.00 0.00 N ATOM 158 CA ARG A 15 -3.717 8.400 -3.688 1.00 0.00 C ATOM 159 C ARG A 15 -3.873 9.067 -5.052 1.00 0.00 C ATOM 160 O ARG A 15 -3.168 8.732 -6.002 1.00 0.00 O ATOM 161 CB ARG A 15 -3.291 9.437 -2.647 1.00 0.00 C ATOM 162 CG ARG A 15 -3.451 8.961 -1.212 1.00 0.00 C ATOM 163 CD ARG A 15 -4.658 9.602 -0.545 1.00 0.00 C ATOM 164 NE ARG A 15 -5.171 8.789 0.555 1.00 0.00 N ATOM 165 CZ ARG A 15 -6.159 9.174 1.355 1.00 0.00 C ATOM 166 NH1 ARG A 15 -6.739 10.353 1.177 1.00 0.00 N ATOM 167 NH2 ARG A 15 -6.570 8.379 2.334 1.00 0.00 N ATOM 0 H ARG A 15 -1.898 7.475 -3.204 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.679 7.977 -3.398 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -2.248 9.704 -2.818 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.879 10.344 -2.788 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -3.559 7.876 -1.197 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -2.551 9.200 -0.646 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -4.384 10.588 -0.170 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -5.445 9.750 -1.284 1.00 0.00 H new ATOM 0 HE ARG A 15 -4.747 7.876 0.718 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -6.427 10.967 0.424 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -7.498 10.646 1.793 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -6.127 7.471 2.473 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -7.329 8.676 2.948 1.00 0.00 H new ATOM 181 N GLY A 16 -4.803 10.013 -5.139 1.00 0.00 N ATOM 182 CA GLY A 16 -5.035 10.711 -6.390 1.00 0.00 C ATOM 183 C GLY A 16 -3.761 11.281 -6.981 1.00 0.00 C ATOM 184 O GLY A 16 -3.593 11.311 -8.200 1.00 0.00 O ATOM 0 H GLY A 16 -5.400 10.308 -4.366 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -5.489 10.026 -7.106 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -5.748 11.519 -6.225 1.00 0.00 H new ATOM 188 N GLY A 17 -2.861 11.736 -6.115 1.00 0.00 N ATOM 189 CA GLY A 17 -1.608 12.304 -6.578 1.00 0.00 C ATOM 190 C GLY A 17 -0.839 11.356 -7.477 1.00 0.00 C ATOM 191 O GLY A 17 -0.011 11.786 -8.282 1.00 0.00 O ATOM 0 H GLY A 17 -2.977 11.722 -5.102 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -1.810 13.229 -7.118 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -0.991 12.565 -5.718 1.00 0.00 H new ATOM 195 N LEU A 18 -1.111 10.063 -7.341 1.00 0.00 N ATOM 196 CA LEU A 18 -0.437 9.050 -8.147 1.00 0.00 C ATOM 197 C LEU A 18 -1.448 8.112 -8.798 1.00 0.00 C ATOM 198 O LEU A 18 -2.630 8.119 -8.453 1.00 0.00 O ATOM 199 CB LEU A 18 0.538 8.248 -7.284 1.00 0.00 C ATOM 200 CG LEU A 18 1.713 9.030 -6.696 1.00 0.00 C ATOM 201 CD1 LEU A 18 2.423 8.207 -5.633 1.00 0.00 C ATOM 202 CD2 LEU A 18 2.684 9.439 -7.793 1.00 0.00 C ATOM 0 H LEU A 18 -1.793 9.691 -6.680 1.00 0.00 H new ATOM 0 HA LEU A 18 0.119 9.559 -8.934 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.020 7.798 -6.463 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.936 7.430 -7.885 1.00 0.00 H new ATOM 0 HG LEU A 18 1.324 9.934 -6.227 1.00 0.00 H new ATOM 0 HD11 LEU A 18 3.256 8.780 -5.226 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.724 7.965 -4.833 1.00 0.00 H new ATOM 0 HD13 LEU A 18 2.799 7.285 -6.077 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.514 9.995 -7.356 1.00 0.00 H new ATOM 0 HD22 LEU A 18 3.066 8.548 -8.291 1.00 0.00 H new ATOM 0 HD23 LEU A 18 2.169 10.068 -8.519 1.00 0.00 H new ATOM 214 N CYS A 19 -0.975 7.303 -9.741 1.00 0.00 N ATOM 215 CA CYS A 19 -1.836 6.357 -10.440 1.00 0.00 C ATOM 216 C CYS A 19 -1.070 5.087 -10.799 1.00 0.00 C ATOM 217 O CYS A 19 0.139 5.122 -11.027 1.00 0.00 O ATOM 218 CB CYS A 19 -2.409 6.996 -11.707 1.00 0.00 C ATOM 219 SG CYS A 19 -3.605 8.333 -11.391 1.00 0.00 S ATOM 0 H CYS A 19 0.001 7.284 -10.038 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.656 6.090 -9.774 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.588 7.392 -12.305 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.894 6.223 -12.303 1.00 0.00 H new ATOM 224 N CYS A 20 -1.783 3.967 -10.847 1.00 0.00 N ATOM 225 CA CYS A 20 -1.173 2.685 -11.177 1.00 0.00 C ATOM 226 C CYS A 20 -0.813 2.619 -12.659 1.00 0.00 C ATOM 227 O CYS A 20 -1.686 2.680 -13.524 1.00 0.00 O ATOM 228 CB CYS A 20 -2.120 1.538 -10.820 1.00 0.00 C ATOM 229 SG CYS A 20 -1.275 -0.007 -10.354 1.00 0.00 S ATOM 0 H CYS A 20 -2.785 3.921 -10.661 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.258 2.586 -10.594 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.760 1.853 -9.995 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.771 1.341 -11.671 1.00 0.00 H new ATOM 234 N SER A 21 0.480 2.495 -12.943 1.00 0.00 N ATOM 235 CA SER A 21 0.956 2.425 -14.320 1.00 0.00 C ATOM 236 C SER A 21 0.780 1.018 -14.885 1.00 0.00 C ATOM 237 O SER A 21 0.427 0.088 -14.161 1.00 0.00 O ATOM 238 CB SER A 21 2.428 2.835 -14.394 1.00 0.00 C ATOM 239 OG SER A 21 3.276 1.769 -14.002 1.00 0.00 O ATOM 0 H SER A 21 1.216 2.441 -12.239 1.00 0.00 H new ATOM 0 HA SER A 21 0.363 3.116 -14.919 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.672 3.143 -15.411 1.00 0.00 H new ATOM 0 HB3 SER A 21 2.601 3.697 -13.750 1.00 0.00 H new ATOM 0 HG SER A 21 4.211 2.057 -14.060 1.00 0.00 H new ATOM 245 N GLN A 22 1.028 0.873 -16.182 1.00 0.00 N ATOM 246 CA GLN A 22 0.896 -0.419 -16.845 1.00 0.00 C ATOM 247 C GLN A 22 1.978 -1.385 -16.374 1.00 0.00 C ATOM 248 O GLN A 22 1.929 -2.579 -16.669 1.00 0.00 O ATOM 249 CB GLN A 22 0.974 -0.247 -18.363 1.00 0.00 C ATOM 250 CG GLN A 22 -0.013 0.769 -18.912 1.00 0.00 C ATOM 251 CD GLN A 22 -0.221 0.632 -20.408 1.00 0.00 C ATOM 252 OE1 GLN A 22 -0.846 -0.320 -20.875 1.00 0.00 O ATOM 253 NE2 GLN A 22 0.304 1.586 -21.168 1.00 0.00 N ATOM 0 H GLN A 22 1.321 1.634 -16.795 1.00 0.00 H new ATOM 0 HA GLN A 22 -0.076 -0.836 -16.584 1.00 0.00 H new ATOM 0 HB2 GLN A 22 1.985 0.058 -18.634 1.00 0.00 H new ATOM 0 HB3 GLN A 22 0.793 -1.211 -18.839 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -0.970 0.651 -18.404 1.00 0.00 H new ATOM 0 HG3 GLN A 22 0.345 1.774 -18.689 1.00 0.00 H new ATOM 0 HE21 GLN A 22 0.815 2.357 -20.738 1.00 0.00 H new ATOM 0 HE22 GLN A 22 0.197 1.547 -22.182 1.00 0.00 H new ATOM 262 N TYR A 23 2.954 -0.861 -15.641 1.00 0.00 N ATOM 263 CA TYR A 23 4.050 -1.677 -15.131 1.00 0.00 C ATOM 264 C TYR A 23 3.877 -1.951 -13.641 1.00 0.00 C ATOM 265 O TYR A 23 4.780 -2.466 -12.984 1.00 0.00 O ATOM 266 CB TYR A 23 5.389 -0.983 -15.382 1.00 0.00 C ATOM 267 CG TYR A 23 5.823 -1.007 -16.830 1.00 0.00 C ATOM 268 CD1 TYR A 23 5.222 -0.179 -17.770 1.00 0.00 C ATOM 269 CD2 TYR A 23 6.835 -1.858 -17.258 1.00 0.00 C ATOM 270 CE1 TYR A 23 5.615 -0.199 -19.094 1.00 0.00 C ATOM 271 CE2 TYR A 23 7.235 -1.884 -18.580 1.00 0.00 C ATOM 272 CZ TYR A 23 6.622 -1.053 -19.494 1.00 0.00 C ATOM 273 OH TYR A 23 7.016 -1.075 -20.812 1.00 0.00 O ATOM 0 H TYR A 23 3.009 0.125 -15.387 1.00 0.00 H new ATOM 0 HA TYR A 23 4.038 -2.630 -15.660 1.00 0.00 H new ATOM 0 HB2 TYR A 23 5.319 0.053 -15.050 1.00 0.00 H new ATOM 0 HB3 TYR A 23 6.156 -1.462 -14.774 1.00 0.00 H new ATOM 0 HD1 TYR A 23 4.434 0.492 -17.460 1.00 0.00 H new ATOM 0 HD2 TYR A 23 7.317 -2.510 -16.545 1.00 0.00 H new ATOM 0 HE1 TYR A 23 5.137 0.450 -19.812 1.00 0.00 H new ATOM 0 HE2 TYR A 23 8.023 -2.551 -18.896 1.00 0.00 H new ATOM 0 HH TYR A 23 7.736 -1.730 -20.927 1.00 0.00 H new ATOM 283 N GLY A 24 2.707 -1.603 -13.113 1.00 0.00 N ATOM 284 CA GLY A 24 2.435 -1.820 -11.704 1.00 0.00 C ATOM 285 C GLY A 24 3.155 -0.825 -10.815 1.00 0.00 C ATOM 286 O GLY A 24 3.260 -1.026 -9.605 1.00 0.00 O ATOM 0 H GLY A 24 1.943 -1.175 -13.636 1.00 0.00 H new ATOM 0 HA2 GLY A 24 1.362 -1.749 -11.529 1.00 0.00 H new ATOM 0 HA3 GLY A 24 2.736 -2.831 -11.430 1.00 0.00 H new ATOM 290 N TYR A 25 3.653 0.250 -11.416 1.00 0.00 N ATOM 291 CA TYR A 25 4.371 1.277 -10.671 1.00 0.00 C ATOM 292 C TYR A 25 3.549 2.560 -10.583 1.00 0.00 C ATOM 293 O TYR A 25 3.025 3.046 -11.586 1.00 0.00 O ATOM 294 CB TYR A 25 5.720 1.567 -11.331 1.00 0.00 C ATOM 295 CG TYR A 25 6.572 0.334 -11.534 1.00 0.00 C ATOM 296 CD1 TYR A 25 6.711 -0.612 -10.527 1.00 0.00 C ATOM 297 CD2 TYR A 25 7.236 0.115 -12.735 1.00 0.00 C ATOM 298 CE1 TYR A 25 7.489 -1.739 -10.708 1.00 0.00 C ATOM 299 CE2 TYR A 25 8.014 -1.010 -12.926 1.00 0.00 C ATOM 300 CZ TYR A 25 8.138 -1.934 -11.909 1.00 0.00 C ATOM 301 OH TYR A 25 8.912 -3.056 -12.094 1.00 0.00 O ATOM 0 H TYR A 25 3.573 0.433 -12.416 1.00 0.00 H new ATOM 0 HA TYR A 25 4.541 0.905 -9.661 1.00 0.00 H new ATOM 0 HB2 TYR A 25 5.548 2.043 -12.297 1.00 0.00 H new ATOM 0 HB3 TYR A 25 6.269 2.281 -10.717 1.00 0.00 H new ATOM 0 HD1 TYR A 25 6.202 -0.464 -9.586 1.00 0.00 H new ATOM 0 HD2 TYR A 25 7.142 0.837 -13.533 1.00 0.00 H new ATOM 0 HE1 TYR A 25 7.588 -2.463 -9.913 1.00 0.00 H new ATOM 0 HE2 TYR A 25 8.522 -1.166 -13.866 1.00 0.00 H new ATOM 0 HH TYR A 25 9.298 -3.042 -12.995 1.00 0.00 H new ATOM 311 N CYS A 26 3.442 3.105 -9.376 1.00 0.00 N ATOM 312 CA CYS A 26 2.686 4.331 -9.154 1.00 0.00 C ATOM 313 C CYS A 26 3.415 5.534 -9.744 1.00 0.00 C ATOM 314 O CYS A 26 4.633 5.659 -9.619 1.00 0.00 O ATOM 315 CB CYS A 26 2.452 4.547 -7.657 1.00 0.00 C ATOM 316 SG CYS A 26 0.917 3.794 -7.028 1.00 0.00 S ATOM 0 H CYS A 26 3.870 2.716 -8.536 1.00 0.00 H new ATOM 0 HA CYS A 26 1.723 4.230 -9.655 1.00 0.00 H new ATOM 0 HB2 CYS A 26 3.298 4.137 -7.105 1.00 0.00 H new ATOM 0 HB3 CYS A 26 2.428 5.618 -7.455 1.00 0.00 H new ATOM 321 N GLY A 27 2.660 6.419 -10.389 1.00 0.00 N ATOM 322 CA GLY A 27 3.251 7.601 -10.990 1.00 0.00 C ATOM 323 C GLY A 27 2.213 8.634 -11.378 1.00 0.00 C ATOM 324 O GLY A 27 1.015 8.349 -11.385 1.00 0.00 O ATOM 0 H GLY A 27 1.650 6.338 -10.506 1.00 0.00 H new ATOM 0 HA2 GLY A 27 3.958 8.046 -10.290 1.00 0.00 H new ATOM 0 HA3 GLY A 27 3.818 7.310 -11.874 1.00 0.00 H new ATOM 328 N SER A 28 2.671 9.840 -11.700 1.00 0.00 N ATOM 329 CA SER A 28 1.773 10.922 -12.085 1.00 0.00 C ATOM 330 C SER A 28 1.779 11.120 -13.598 1.00 0.00 C ATOM 331 O SER A 28 2.602 10.543 -14.308 1.00 0.00 O ATOM 332 CB SER A 28 2.177 12.222 -11.388 1.00 0.00 C ATOM 333 OG SER A 28 3.572 12.253 -11.135 1.00 0.00 O ATOM 0 H SER A 28 3.659 10.092 -11.702 1.00 0.00 H new ATOM 0 HA SER A 28 0.764 10.651 -11.775 1.00 0.00 H new ATOM 0 HB2 SER A 28 1.898 13.073 -12.009 1.00 0.00 H new ATOM 0 HB3 SER A 28 1.632 12.320 -10.449 1.00 0.00 H new ATOM 0 HG SER A 28 3.805 13.095 -10.691 1.00 0.00 H new ATOM 339 N GLY A 29 0.854 11.942 -14.085 1.00 0.00 N ATOM 340 CA GLY A 29 0.769 12.202 -15.510 1.00 0.00 C ATOM 341 C GLY A 29 -0.389 11.475 -16.164 1.00 0.00 C ATOM 342 O GLY A 29 -0.950 10.569 -15.551 1.00 0.00 O ATOM 0 H GLY A 29 0.162 12.432 -13.518 1.00 0.00 H new ATOM 0 HA2 GLY A 29 0.660 13.274 -15.675 1.00 0.00 H new ATOM 0 HA3 GLY A 29 1.701 11.899 -15.988 1.00 0.00 H new ATOM 346 N PRO A 30 -0.733 11.888 -17.414 1.00 0.00 N ATOM 347 CA PRO A 30 -1.829 11.262 -18.133 1.00 0.00 C ATOM 348 C PRO A 30 -1.421 9.886 -18.663 1.00 0.00 C ATOM 349 O PRO A 30 -2.253 9.036 -18.982 1.00 0.00 O ATOM 350 CB PRO A 30 -2.184 12.243 -19.239 1.00 0.00 C ATOM 351 CG PRO A 30 -0.980 13.159 -19.386 1.00 0.00 C ATOM 352 CD PRO A 30 -0.090 12.958 -18.171 1.00 0.00 C ATOM 0 HA PRO A 30 -2.693 11.068 -17.498 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -2.393 11.720 -20.172 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -3.079 12.812 -18.985 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -0.434 12.928 -20.301 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -1.298 14.199 -19.458 1.00 0.00 H new ATOM 0 HD2 PRO A 30 0.923 12.683 -18.463 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -0.014 13.871 -17.580 1.00 0.00 H new ATOM 360 N LYS A 31 -0.111 9.683 -18.751 1.00 0.00 N ATOM 361 CA LYS A 31 0.437 8.422 -19.237 1.00 0.00 C ATOM 362 C LYS A 31 0.406 7.359 -18.144 1.00 0.00 C ATOM 363 O LYS A 31 0.699 6.189 -18.394 1.00 0.00 O ATOM 364 CB LYS A 31 1.873 8.623 -19.727 1.00 0.00 C ATOM 365 CG LYS A 31 1.964 9.319 -21.074 1.00 0.00 C ATOM 366 CD LYS A 31 3.038 10.394 -21.074 1.00 0.00 C ATOM 367 CE LYS A 31 2.830 11.390 -22.205 1.00 0.00 C ATOM 368 NZ LYS A 31 3.782 11.162 -23.327 1.00 0.00 N ATOM 0 H LYS A 31 0.591 10.376 -18.492 1.00 0.00 H new ATOM 0 HA LYS A 31 -0.180 8.081 -20.068 1.00 0.00 H new ATOM 0 HB2 LYS A 31 2.422 9.207 -18.988 1.00 0.00 H new ATOM 0 HB3 LYS A 31 2.364 7.652 -19.795 1.00 0.00 H new ATOM 0 HG2 LYS A 31 2.182 8.585 -21.850 1.00 0.00 H new ATOM 0 HG3 LYS A 31 1.001 9.766 -21.320 1.00 0.00 H new ATOM 0 HD2 LYS A 31 3.029 10.919 -20.119 1.00 0.00 H new ATOM 0 HD3 LYS A 31 4.019 9.930 -21.173 1.00 0.00 H new ATOM 0 HE2 LYS A 31 1.808 11.311 -22.575 1.00 0.00 H new ATOM 0 HE3 LYS A 31 2.954 12.404 -21.824 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 3.608 11.861 -24.077 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 4.757 11.262 -22.980 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 3.646 10.204 -23.708 1.00 0.00 H new ATOM 382 N TYR A 32 0.047 7.772 -16.933 1.00 0.00 N ATOM 383 CA TYR A 32 -0.021 6.854 -15.802 1.00 0.00 C ATOM 384 C TYR A 32 -1.436 6.796 -15.233 1.00 0.00 C ATOM 385 O TYR A 32 -1.872 5.761 -14.726 1.00 0.00 O ATOM 386 CB TYR A 32 0.962 7.282 -14.711 1.00 0.00 C ATOM 387 CG TYR A 32 2.409 7.018 -15.063 1.00 0.00 C ATOM 388 CD1 TYR A 32 3.005 7.644 -16.150 1.00 0.00 C ATOM 389 CD2 TYR A 32 3.179 6.143 -14.307 1.00 0.00 C ATOM 390 CE1 TYR A 32 4.326 7.406 -16.475 1.00 0.00 C ATOM 391 CE2 TYR A 32 4.502 5.900 -14.624 1.00 0.00 C ATOM 392 CZ TYR A 32 5.071 6.533 -15.709 1.00 0.00 C ATOM 393 OH TYR A 32 6.387 6.294 -16.029 1.00 0.00 O ATOM 0 H TYR A 32 -0.201 8.736 -16.710 1.00 0.00 H new ATOM 0 HA TYR A 32 0.250 5.860 -16.156 1.00 0.00 H new ATOM 0 HB2 TYR A 32 0.833 8.346 -14.514 1.00 0.00 H new ATOM 0 HB3 TYR A 32 0.719 6.756 -13.788 1.00 0.00 H new ATOM 0 HD1 TYR A 32 2.426 8.329 -16.751 1.00 0.00 H new ATOM 0 HD2 TYR A 32 2.736 5.644 -13.457 1.00 0.00 H new ATOM 0 HE1 TYR A 32 4.774 7.901 -17.324 1.00 0.00 H new ATOM 0 HE2 TYR A 32 5.087 5.218 -14.025 1.00 0.00 H new ATOM 0 HH TYR A 32 6.768 5.656 -15.390 1.00 0.00 H new ATOM 403 N CYS A 33 -2.148 7.913 -15.322 1.00 0.00 N ATOM 404 CA CYS A 33 -3.514 7.992 -14.817 1.00 0.00 C ATOM 405 C CYS A 33 -4.517 7.593 -15.896 1.00 0.00 C ATOM 406 O CYS A 33 -5.513 6.928 -15.616 1.00 0.00 O ATOM 407 CB CYS A 33 -3.816 9.408 -14.323 1.00 0.00 C ATOM 408 SG CYS A 33 -3.159 9.773 -12.663 1.00 0.00 S ATOM 0 H CYS A 33 -1.802 8.777 -15.739 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.608 7.296 -13.984 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.401 10.125 -15.032 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -4.896 9.556 -14.315 1.00 0.00 H new ATOM 413 N ALA A 34 -4.245 8.005 -17.130 1.00 0.00 N ATOM 414 CA ALA A 34 -5.121 7.689 -18.251 1.00 0.00 C ATOM 415 C ALA A 34 -4.710 6.380 -18.917 1.00 0.00 C ATOM 416 O ALA A 34 -4.516 6.324 -20.132 1.00 0.00 O ATOM 417 CB ALA A 34 -5.112 8.824 -19.264 1.00 0.00 C ATOM 0 H ALA A 34 -3.425 8.558 -17.378 1.00 0.00 H new ATOM 0 HA ALA A 34 -6.134 7.568 -17.866 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -5.771 8.574 -20.096 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -5.461 9.740 -18.787 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -4.098 8.972 -19.636 1.00 0.00 H new ATOM 423 N HIS A 35 -4.578 5.329 -18.114 1.00 0.00 N ATOM 424 CA HIS A 35 -4.190 4.020 -18.626 1.00 0.00 C ATOM 425 C HIS A 35 -2.867 4.102 -19.382 1.00 0.00 C ATOM 426 O HIS A 35 -1.918 4.740 -18.924 1.00 0.00 O ATOM 427 CB HIS A 35 -5.280 3.463 -19.542 1.00 0.00 C ATOM 428 CG HIS A 35 -5.080 2.024 -19.907 1.00 0.00 C ATOM 429 ND1 HIS A 35 -6.052 1.062 -19.735 1.00 0.00 N ATOM 430 CD2 HIS A 35 -4.011 1.386 -20.438 1.00 0.00 C ATOM 431 CE1 HIS A 35 -5.590 -0.106 -20.143 1.00 0.00 C ATOM 432 NE2 HIS A 35 -4.353 0.063 -20.575 1.00 0.00 N ATOM 0 H HIS A 35 -4.734 5.358 -17.106 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.062 3.349 -17.777 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -6.247 3.573 -19.051 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -5.316 4.059 -20.454 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -3.065 1.834 -20.704 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -6.131 -1.040 -20.126 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -3.750 -0.670 -20.949 1.00 0.00 H new TER 441 HIS A 35