USER MOD reduce.3.24.130724 H: found=0, std=0, add=238, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 238 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 18 LYS NZ :NH3+ -144:sc= -0.688 (180deg=-1.34) USER MOD Set 1.2: A 24 ASN : amide:sc= -0.323 K(o=-1,f=-5.9) USER MOD Set 2.1: A 11 ASN : amide:sc= -0.258 K(o=-1.3,f=-2.3) USER MOD Set 2.2: A 12 GLN : amide:sc= -1.05 K(o=-1.3,f=-3.5) USER MOD Single : A 6 SER OG : rot 68:sc= 0.874 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot -150:sc= -0.217 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 21 HIS : no HD1:sc= -3.28 K(o=-3.3,f=-0.68) USER MOD Single : A 22 ASN : amide:sc= -2.48 K(o=-2.5,f=-0.49) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.175 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 LYS NZ :NH3+ 155:sc= -0.476 (180deg=-1.23) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 66 N GLU A 5 -2.775 3.616 -9.478 1.00 1.00 N ATOM 67 CA GLU A 5 -4.242 3.537 -9.747 1.00 1.00 C ATOM 68 C GLU A 5 -4.850 4.930 -9.559 1.00 1.00 C ATOM 69 O GLU A 5 -4.216 5.801 -8.995 1.00 1.00 O ATOM 70 CB GLU A 5 -4.847 2.533 -8.754 1.00 1.00 C ATOM 71 CG GLU A 5 -6.334 2.224 -9.075 1.00 1.00 C ATOM 72 CD GLU A 5 -6.494 1.731 -10.525 1.00 1.00 C ATOM 73 OE1 GLU A 5 -5.945 0.677 -10.806 1.00 1.00 O ATOM 74 OE2 GLU A 5 -7.154 2.438 -11.268 1.00 1.00 O ATOM 0 HA GLU A 5 -4.447 3.206 -10.765 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -4.271 1.608 -8.777 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -4.769 2.932 -7.742 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -6.709 1.467 -8.386 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -6.936 3.120 -8.923 1.00 1.00 H new ATOM 81 N SER A 6 -6.063 5.084 -10.032 1.00 1.00 N ATOM 82 CA SER A 6 -6.782 6.375 -9.927 1.00 1.00 C ATOM 83 C SER A 6 -7.886 6.324 -8.875 1.00 1.00 C ATOM 84 O SER A 6 -8.348 5.271 -8.476 1.00 1.00 O ATOM 85 CB SER A 6 -7.381 6.719 -11.301 1.00 1.00 C ATOM 86 OG SER A 6 -8.063 7.954 -11.131 1.00 1.00 O ATOM 0 H SER A 6 -6.591 4.345 -10.497 1.00 1.00 H new ATOM 0 HA SER A 6 -6.074 7.143 -9.617 1.00 1.00 H new ATOM 0 HB2 SER A 6 -6.600 6.805 -12.057 1.00 1.00 H new ATOM 0 HB3 SER A 6 -8.064 5.938 -11.636 1.00 1.00 H new ATOM 0 HG SER A 6 -7.412 8.665 -10.955 1.00 1.00 H new ATOM 92 N CYS A 7 -8.255 7.509 -8.474 1.00 1.00 N ATOM 93 CA CYS A 7 -9.321 7.701 -7.446 1.00 1.00 C ATOM 94 C CYS A 7 -10.252 8.836 -7.844 1.00 1.00 C ATOM 95 O CYS A 7 -9.992 9.618 -8.738 1.00 1.00 O ATOM 96 CB CYS A 7 -8.651 8.018 -6.118 1.00 1.00 C ATOM 97 SG CYS A 7 -7.741 9.577 -6.038 1.00 1.00 S ATOM 0 H CYS A 7 -7.851 8.377 -8.825 1.00 1.00 H new ATOM 0 HA CYS A 7 -9.917 6.793 -7.361 1.00 1.00 H new ATOM 0 HB2 CYS A 7 -9.416 8.027 -5.342 1.00 1.00 H new ATOM 0 HB3 CYS A 7 -7.963 7.207 -5.879 1.00 1.00 H new ATOM 102 N THR A 8 -11.325 8.845 -7.110 1.00 1.00 N ATOM 103 CA THR A 8 -12.416 9.843 -7.257 1.00 1.00 C ATOM 104 C THR A 8 -12.399 10.543 -5.898 1.00 1.00 C ATOM 105 O THR A 8 -12.424 11.755 -5.802 1.00 1.00 O ATOM 106 CB THR A 8 -13.736 9.119 -7.494 1.00 1.00 C ATOM 107 OG1 THR A 8 -13.534 8.390 -8.698 1.00 1.00 O ATOM 108 CG2 THR A 8 -14.882 10.108 -7.793 1.00 1.00 C ATOM 0 H THR A 8 -11.498 8.161 -6.373 1.00 1.00 H new ATOM 0 HA THR A 8 -12.295 10.534 -8.092 1.00 1.00 H new ATOM 0 HB THR A 8 -13.998 8.523 -6.620 1.00 1.00 H new ATOM 0 HG1 THR A 8 -14.348 7.891 -8.919 1.00 1.00 H new ATOM 0 HG21 THR A 8 -15.807 9.555 -7.956 1.00 1.00 H new ATOM 0 HG22 THR A 8 -15.008 10.785 -6.948 1.00 1.00 H new ATOM 0 HG23 THR A 8 -14.641 10.684 -8.686 1.00 1.00 H new ATOM 116 N ALA A 9 -12.356 9.707 -4.890 1.00 1.00 N ATOM 117 CA ALA A 9 -12.329 10.174 -3.471 1.00 1.00 C ATOM 118 C ALA A 9 -11.443 9.229 -2.654 1.00 1.00 C ATOM 119 O ALA A 9 -11.084 8.163 -3.119 1.00 1.00 O ATOM 120 CB ALA A 9 -13.757 10.164 -2.913 1.00 1.00 C ATOM 0 H ALA A 9 -12.338 8.693 -4.996 1.00 1.00 H new ATOM 0 HA ALA A 9 -11.928 11.186 -3.414 1.00 1.00 H new ATOM 0 HB1 ALA A 9 -13.745 10.504 -1.877 1.00 1.00 H new ATOM 0 HB2 ALA A 9 -14.384 10.830 -3.506 1.00 1.00 H new ATOM 0 HB3 ALA A 9 -14.158 9.152 -2.958 1.00 1.00 H new ATOM 126 N SER A 10 -11.118 9.649 -1.457 1.00 1.00 N ATOM 127 CA SER A 10 -10.267 8.823 -0.550 1.00 1.00 C ATOM 128 C SER A 10 -11.058 7.539 -0.261 1.00 1.00 C ATOM 129 O SER A 10 -10.547 6.435 -0.277 1.00 1.00 O ATOM 130 CB SER A 10 -10.009 9.602 0.748 1.00 1.00 C ATOM 131 OG SER A 10 -9.264 8.712 1.571 1.00 1.00 O ATOM 0 H SER A 10 -11.412 10.544 -1.065 1.00 1.00 H new ATOM 0 HA SER A 10 -9.302 8.587 -0.998 1.00 1.00 H new ATOM 0 HB2 SER A 10 -9.452 10.519 0.554 1.00 1.00 H new ATOM 0 HB3 SER A 10 -10.944 9.892 1.227 1.00 1.00 H new ATOM 0 HG SER A 10 -9.458 8.898 2.513 1.00 1.00 H new ATOM 137 N ASN A 11 -12.316 7.786 0.001 1.00 1.00 N ATOM 138 CA ASN A 11 -13.297 6.717 0.311 1.00 1.00 C ATOM 139 C ASN A 11 -13.221 5.574 -0.695 1.00 1.00 C ATOM 140 O ASN A 11 -13.345 4.415 -0.347 1.00 1.00 O ATOM 141 CB ASN A 11 -14.689 7.348 0.330 1.00 1.00 C ATOM 142 CG ASN A 11 -15.731 6.341 0.846 1.00 1.00 C ATOM 143 OD1 ASN A 11 -15.985 5.313 0.249 1.00 1.00 O ATOM 144 ND2 ASN A 11 -16.356 6.602 1.960 1.00 1.00 N ATOM 0 H ASN A 11 -12.713 8.726 0.011 1.00 1.00 H new ATOM 0 HA ASN A 11 -13.070 6.281 1.284 1.00 1.00 H new ATOM 0 HB2 ASN A 11 -14.685 8.233 0.966 1.00 1.00 H new ATOM 0 HB3 ASN A 11 -14.959 7.677 -0.673 1.00 1.00 H new ATOM 0 HD21 ASN A 11 -17.049 5.947 2.321 1.00 1.00 H new ATOM 0 HD22 ASN A 11 -16.152 7.461 2.470 1.00 1.00 H new ATOM 151 N GLN A 12 -13.012 5.959 -1.925 1.00 1.00 N ATOM 152 CA GLN A 12 -12.909 5.001 -3.033 1.00 1.00 C ATOM 153 C GLN A 12 -11.474 4.481 -3.107 1.00 1.00 C ATOM 154 O GLN A 12 -11.262 3.326 -3.421 1.00 1.00 O ATOM 155 CB GLN A 12 -13.292 5.738 -4.310 1.00 1.00 C ATOM 156 CG GLN A 12 -14.811 5.741 -4.585 1.00 1.00 C ATOM 157 CD GLN A 12 -15.569 6.521 -3.505 1.00 1.00 C ATOM 158 OE1 GLN A 12 -15.748 6.063 -2.394 1.00 1.00 O ATOM 159 NE2 GLN A 12 -16.030 7.706 -3.795 1.00 1.00 N ATOM 0 H GLN A 12 -12.907 6.935 -2.204 1.00 1.00 H new ATOM 0 HA GLN A 12 -13.571 4.147 -2.891 1.00 1.00 H new ATOM 0 HB2 GLN A 12 -12.940 6.768 -4.246 1.00 1.00 H new ATOM 0 HB3 GLN A 12 -12.779 5.278 -5.154 1.00 1.00 H new ATOM 0 HG2 GLN A 12 -15.005 6.185 -5.561 1.00 1.00 H new ATOM 0 HG3 GLN A 12 -15.178 4.715 -4.622 1.00 1.00 H new ATOM 0 HE21 GLN A 12 -15.883 8.097 -4.726 1.00 1.00 H new ATOM 0 HE22 GLN A 12 -16.537 8.242 -3.091 1.00 1.00 H new ATOM 168 N CYS A 13 -10.534 5.345 -2.808 1.00 1.00 N ATOM 169 CA CYS A 13 -9.090 4.941 -2.852 1.00 1.00 C ATOM 170 C CYS A 13 -8.870 3.751 -1.921 1.00 1.00 C ATOM 171 O CYS A 13 -8.002 2.935 -2.155 1.00 1.00 O ATOM 172 CB CYS A 13 -8.204 6.121 -2.419 1.00 1.00 C ATOM 173 SG CYS A 13 -6.435 5.807 -2.193 1.00 1.00 S ATOM 0 H CYS A 13 -10.703 6.313 -2.535 1.00 1.00 H new ATOM 0 HA CYS A 13 -8.822 4.657 -3.870 1.00 1.00 H new ATOM 0 HB2 CYS A 13 -8.312 6.912 -3.162 1.00 1.00 H new ATOM 0 HB3 CYS A 13 -8.598 6.510 -1.480 1.00 1.00 H new ATOM 178 N TRP A 14 -9.671 3.699 -0.885 1.00 1.00 N ATOM 179 CA TRP A 14 -9.566 2.583 0.097 1.00 1.00 C ATOM 180 C TRP A 14 -9.795 1.260 -0.641 1.00 1.00 C ATOM 181 O TRP A 14 -9.039 0.321 -0.494 1.00 1.00 O ATOM 182 CB TRP A 14 -10.634 2.720 1.182 1.00 1.00 C ATOM 183 CG TRP A 14 -10.583 4.084 1.879 1.00 1.00 C ATOM 184 CD1 TRP A 14 -9.496 4.891 1.996 1.00 1.00 C ATOM 185 CD2 TRP A 14 -11.626 4.661 2.500 1.00 1.00 C ATOM 186 NE1 TRP A 14 -9.953 5.913 2.692 1.00 1.00 N ATOM 187 CE2 TRP A 14 -11.228 5.875 3.048 1.00 1.00 C ATOM 188 CE3 TRP A 14 -12.941 4.221 2.644 1.00 1.00 C ATOM 189 CZ2 TRP A 14 -12.147 6.654 3.748 1.00 1.00 C ATOM 190 CZ3 TRP A 14 -13.860 4.999 3.344 1.00 1.00 C ATOM 191 CH2 TRP A 14 -13.462 6.216 3.897 1.00 1.00 C ATOM 0 H TRP A 14 -10.396 4.387 -0.679 1.00 1.00 H new ATOM 0 HA TRP A 14 -8.579 2.610 0.560 1.00 1.00 H new ATOM 0 HB2 TRP A 14 -11.620 2.578 0.739 1.00 1.00 H new ATOM 0 HB3 TRP A 14 -10.500 1.931 1.922 1.00 1.00 H new ATOM 0 HD1 TRP A 14 -8.499 4.733 1.612 1.00 1.00 H new ATOM 0 HE1 TRP A 14 -9.352 6.697 2.945 1.00 1.00 H new ATOM 0 HE3 TRP A 14 -13.246 3.279 2.214 1.00 1.00 H new ATOM 0 HZ2 TRP A 14 -11.840 7.597 4.175 1.00 1.00 H new ATOM 0 HZ3 TRP A 14 -14.879 4.660 3.458 1.00 1.00 H new ATOM 0 HH2 TRP A 14 -14.173 6.820 4.441 1.00 1.00 H new ATOM 202 N SER A 15 -10.855 1.258 -1.416 1.00 1.00 N ATOM 203 CA SER A 15 -11.258 0.074 -2.219 1.00 1.00 C ATOM 204 C SER A 15 -10.102 -0.357 -3.119 1.00 1.00 C ATOM 205 O SER A 15 -9.792 -1.528 -3.220 1.00 1.00 O ATOM 206 CB SER A 15 -12.486 0.434 -3.077 1.00 1.00 C ATOM 207 OG SER A 15 -12.824 -0.786 -3.725 1.00 1.00 O ATOM 0 H SER A 15 -11.474 2.061 -1.523 1.00 1.00 H new ATOM 0 HA SER A 15 -11.512 -0.750 -1.552 1.00 1.00 H new ATOM 0 HB2 SER A 15 -13.308 0.801 -2.463 1.00 1.00 H new ATOM 0 HB3 SER A 15 -12.253 1.218 -3.798 1.00 1.00 H new ATOM 0 HG SER A 15 -13.607 -0.646 -4.298 1.00 1.00 H new ATOM 213 N ILE A 16 -9.509 0.628 -3.744 1.00 1.00 N ATOM 214 CA ILE A 16 -8.358 0.363 -4.661 1.00 1.00 C ATOM 215 C ILE A 16 -7.237 -0.286 -3.856 1.00 1.00 C ATOM 216 O ILE A 16 -6.641 -1.248 -4.290 1.00 1.00 O ATOM 217 CB ILE A 16 -7.880 1.697 -5.294 1.00 1.00 C ATOM 218 CG1 ILE A 16 -8.741 2.082 -6.535 1.00 1.00 C ATOM 219 CG2 ILE A 16 -6.385 1.665 -5.700 1.00 1.00 C ATOM 220 CD1 ILE A 16 -10.181 2.438 -6.150 1.00 1.00 C ATOM 0 H ILE A 16 -9.774 1.609 -3.658 1.00 1.00 H new ATOM 0 HA ILE A 16 -8.658 -0.308 -5.466 1.00 1.00 H new ATOM 0 HB ILE A 16 -8.005 2.452 -4.518 1.00 1.00 H new ATOM 0 HG12 ILE A 16 -8.283 2.929 -7.045 1.00 1.00 H new ATOM 0 HG13 ILE A 16 -8.750 1.252 -7.241 1.00 1.00 H new ATOM 0 HG21 ILE A 16 -6.106 2.624 -6.137 1.00 1.00 H new ATOM 0 HG22 ILE A 16 -5.773 1.476 -4.818 1.00 1.00 H new ATOM 0 HG23 ILE A 16 -6.223 0.873 -6.431 1.00 1.00 H new ATOM 0 HD11 ILE A 16 -10.743 2.700 -7.046 1.00 1.00 H new ATOM 0 HD12 ILE A 16 -10.650 1.582 -5.664 1.00 1.00 H new ATOM 0 HD13 ILE A 16 -10.175 3.286 -5.465 1.00 1.00 H new ATOM 232 N CYS A 17 -6.990 0.257 -2.698 1.00 1.00 N ATOM 233 CA CYS A 17 -5.914 -0.295 -1.829 1.00 1.00 C ATOM 234 C CYS A 17 -6.344 -1.621 -1.207 1.00 1.00 C ATOM 235 O CYS A 17 -5.511 -2.376 -0.758 1.00 1.00 O ATOM 236 CB CYS A 17 -5.597 0.718 -0.741 1.00 1.00 C ATOM 237 SG CYS A 17 -4.897 2.288 -1.292 1.00 1.00 S ATOM 0 H CYS A 17 -7.487 1.061 -2.315 1.00 1.00 H new ATOM 0 HA CYS A 17 -5.025 -0.483 -2.432 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -6.514 0.927 -0.190 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -4.900 0.260 -0.039 1.00 1.00 H new ATOM 242 N LYS A 18 -7.628 -1.866 -1.204 1.00 1.00 N ATOM 243 CA LYS A 18 -8.185 -3.116 -0.632 1.00 1.00 C ATOM 244 C LYS A 18 -8.051 -4.241 -1.667 1.00 1.00 C ATOM 245 O LYS A 18 -7.957 -5.397 -1.304 1.00 1.00 O ATOM 246 CB LYS A 18 -9.643 -2.837 -0.285 1.00 1.00 C ATOM 247 CG LYS A 18 -10.256 -4.013 0.505 1.00 1.00 C ATOM 248 CD LYS A 18 -11.752 -3.740 0.814 1.00 1.00 C ATOM 249 CE LYS A 18 -11.939 -2.428 1.610 1.00 1.00 C ATOM 250 NZ LYS A 18 -11.122 -2.453 2.857 1.00 1.00 N ATOM 0 H LYS A 18 -8.328 -1.231 -1.586 1.00 1.00 H new ATOM 0 HA LYS A 18 -7.653 -3.432 0.265 1.00 1.00 H new ATOM 0 HB2 LYS A 18 -9.712 -1.923 0.304 1.00 1.00 H new ATOM 0 HB3 LYS A 18 -10.213 -2.671 -1.199 1.00 1.00 H new ATOM 0 HG2 LYS A 18 -10.160 -4.934 -0.070 1.00 1.00 H new ATOM 0 HG3 LYS A 18 -9.707 -4.159 1.435 1.00 1.00 H new ATOM 0 HD2 LYS A 18 -12.312 -3.683 -0.119 1.00 1.00 H new ATOM 0 HD3 LYS A 18 -12.164 -4.573 1.383 1.00 1.00 H new ATOM 0 HE2 LYS A 18 -11.647 -1.577 0.994 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -12.991 -2.294 1.860 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -11.639 -1.971 3.620 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 -10.938 -3.439 3.132 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 -10.218 -1.966 2.690 1.00 1.00 H new ATOM 264 N ARG A 19 -8.046 -3.868 -2.923 1.00 1.00 N ATOM 265 CA ARG A 19 -7.917 -4.862 -4.016 1.00 1.00 C ATOM 266 C ARG A 19 -6.462 -4.891 -4.531 1.00 1.00 C ATOM 267 O ARG A 19 -6.109 -5.726 -5.340 1.00 1.00 O ATOM 268 CB ARG A 19 -8.917 -4.469 -5.112 1.00 1.00 C ATOM 269 CG ARG A 19 -8.569 -3.145 -5.798 1.00 1.00 C ATOM 270 CD ARG A 19 -9.739 -2.678 -6.673 1.00 1.00 C ATOM 271 NE ARG A 19 -10.875 -2.344 -5.760 1.00 1.00 N ATOM 272 CZ ARG A 19 -12.037 -2.920 -5.900 1.00 1.00 C ATOM 273 NH1 ARG A 19 -12.749 -2.666 -6.965 1.00 1.00 N ATOM 274 NH2 ARG A 19 -12.450 -3.729 -4.965 1.00 1.00 N ATOM 0 H ARG A 19 -8.127 -2.900 -3.235 1.00 1.00 H new ATOM 0 HA ARG A 19 -8.144 -5.871 -3.671 1.00 1.00 H new ATOM 0 HB2 ARG A 19 -8.955 -5.260 -5.861 1.00 1.00 H new ATOM 0 HB3 ARG A 19 -9.913 -4.394 -4.676 1.00 1.00 H new ATOM 0 HG2 ARG A 19 -8.341 -2.387 -5.048 1.00 1.00 H new ATOM 0 HG3 ARG A 19 -7.675 -3.268 -6.409 1.00 1.00 H new ATOM 0 HD2 ARG A 19 -9.453 -1.808 -7.264 1.00 1.00 H new ATOM 0 HD3 ARG A 19 -10.028 -3.459 -7.376 1.00 1.00 H new ATOM 0 HE ARG A 19 -10.740 -1.657 -5.018 1.00 1.00 H new ATOM 0 HH11 ARG A 19 -12.395 -2.024 -7.674 1.00 1.00 H new ATOM 0 HH12 ARG A 19 -13.659 -3.109 -7.088 1.00 1.00 H new ATOM 0 HH21 ARG A 19 -11.868 -3.900 -4.145 1.00 1.00 H new ATOM 0 HH22 ARG A 19 -13.355 -4.191 -5.053 1.00 1.00 H new ATOM 288 N LEU A 20 -5.676 -3.964 -4.032 1.00 1.00 N ATOM 289 CA LEU A 20 -4.227 -3.850 -4.415 1.00 1.00 C ATOM 290 C LEU A 20 -3.344 -4.233 -3.229 1.00 1.00 C ATOM 291 O LEU A 20 -2.721 -5.276 -3.226 1.00 1.00 O ATOM 292 CB LEU A 20 -3.853 -2.380 -4.841 1.00 1.00 C ATOM 293 CG LEU A 20 -3.882 -2.201 -6.364 1.00 1.00 C ATOM 294 CD1 LEU A 20 -5.255 -2.451 -6.899 1.00 1.00 C ATOM 295 CD2 LEU A 20 -3.409 -0.783 -6.747 1.00 1.00 C ATOM 0 H LEU A 20 -5.985 -3.264 -3.358 1.00 1.00 H new ATOM 0 HA LEU A 20 -4.063 -4.522 -5.258 1.00 1.00 H new ATOM 0 HB2 LEU A 20 -4.550 -1.680 -4.380 1.00 1.00 H new ATOM 0 HB3 LEU A 20 -2.860 -2.135 -4.465 1.00 1.00 H new ATOM 0 HG LEU A 20 -3.202 -2.929 -6.807 1.00 1.00 H new ATOM 0 HD11 LEU A 20 -5.254 -2.319 -7.981 1.00 1.00 H new ATOM 0 HD12 LEU A 20 -5.559 -3.470 -6.658 1.00 1.00 H new ATOM 0 HD13 LEU A 20 -5.955 -1.747 -6.448 1.00 1.00 H new ATOM 0 HD21 LEU A 20 -3.435 -0.671 -7.831 1.00 1.00 H new ATOM 0 HD22 LEU A 20 -4.067 -0.044 -6.290 1.00 1.00 H new ATOM 0 HD23 LEU A 20 -2.390 -0.631 -6.391 1.00 1.00 H new ATOM 307 N HIS A 21 -3.334 -3.357 -2.259 1.00 1.00 N ATOM 308 CA HIS A 21 -2.518 -3.561 -1.022 1.00 1.00 C ATOM 309 C HIS A 21 -3.400 -3.903 0.202 1.00 1.00 C ATOM 310 O HIS A 21 -3.162 -3.439 1.300 1.00 1.00 O ATOM 311 CB HIS A 21 -1.705 -2.258 -0.763 1.00 1.00 C ATOM 312 CG HIS A 21 -0.780 -1.858 -1.920 1.00 1.00 C ATOM 313 ND1 HIS A 21 0.167 -0.981 -1.837 1.00 1.00 N ATOM 314 CD2 HIS A 21 -0.721 -2.282 -3.230 1.00 1.00 C ATOM 315 CE1 HIS A 21 0.762 -0.867 -2.982 1.00 1.00 C ATOM 316 NE2 HIS A 21 0.239 -1.660 -3.881 1.00 1.00 N ATOM 0 H HIS A 21 -3.869 -2.489 -2.271 1.00 1.00 H new ATOM 0 HA HIS A 21 -1.849 -4.409 -1.169 1.00 1.00 H new ATOM 0 HB2 HIS A 21 -2.400 -1.441 -0.568 1.00 1.00 H new ATOM 0 HB3 HIS A 21 -1.106 -2.389 0.138 1.00 1.00 H new ATOM 0 HD2 HIS A 21 -1.374 -3.024 -3.664 1.00 1.00 H new ATOM 0 HE1 HIS A 21 1.589 -0.199 -3.171 1.00 1.00 H new ATOM 0 HE2 HIS A 21 0.511 -1.771 -4.858 1.00 1.00 H new ATOM 324 N ASN A 22 -4.388 -4.724 -0.067 1.00 1.00 N ATOM 325 CA ASN A 22 -5.402 -5.233 0.912 1.00 1.00 C ATOM 326 C ASN A 22 -5.532 -4.451 2.233 1.00 1.00 C ATOM 327 O ASN A 22 -5.392 -4.969 3.324 1.00 1.00 O ATOM 328 CB ASN A 22 -5.058 -6.720 1.188 1.00 1.00 C ATOM 329 CG ASN A 22 -6.163 -7.422 2.007 1.00 1.00 C ATOM 330 OD1 ASN A 22 -6.041 -8.580 2.353 1.00 1.00 O ATOM 331 ND2 ASN A 22 -7.252 -6.776 2.335 1.00 1.00 N ATOM 0 H ASN A 22 -4.540 -5.089 -1.007 1.00 1.00 H new ATOM 0 HA ASN A 22 -6.381 -5.099 0.452 1.00 1.00 H new ATOM 0 HB2 ASN A 22 -4.920 -7.243 0.242 1.00 1.00 H new ATOM 0 HB3 ASN A 22 -4.112 -6.780 1.727 1.00 1.00 H new ATOM 0 HD21 ASN A 22 -7.981 -7.245 2.872 1.00 1.00 H new ATOM 0 HD22 ASN A 22 -7.372 -5.803 2.053 1.00 1.00 H new ATOM 338 N THR A 23 -5.800 -3.187 2.049 1.00 1.00 N ATOM 339 CA THR A 23 -5.980 -2.247 3.192 1.00 1.00 C ATOM 340 C THR A 23 -7.155 -1.300 2.882 1.00 1.00 C ATOM 341 O THR A 23 -7.611 -1.220 1.757 1.00 1.00 O ATOM 342 CB THR A 23 -4.640 -1.480 3.397 1.00 1.00 C ATOM 343 OG1 THR A 23 -4.869 -0.607 4.495 1.00 1.00 O ATOM 344 CG2 THR A 23 -4.309 -0.555 2.227 1.00 1.00 C ATOM 0 H THR A 23 -5.904 -2.756 1.130 1.00 1.00 H new ATOM 0 HA THR A 23 -6.221 -2.773 4.116 1.00 1.00 H new ATOM 0 HB THR A 23 -3.837 -2.206 3.522 1.00 1.00 H new ATOM 0 HG1 THR A 23 -4.056 -0.092 4.678 1.00 1.00 H new ATOM 0 HG21 THR A 23 -3.365 -0.045 2.422 1.00 1.00 H new ATOM 0 HG22 THR A 23 -4.222 -1.142 1.313 1.00 1.00 H new ATOM 0 HG23 THR A 23 -5.103 0.183 2.111 1.00 1.00 H new ATOM 352 N ASN A 24 -7.601 -0.612 3.902 1.00 1.00 N ATOM 353 CA ASN A 24 -8.731 0.350 3.794 1.00 1.00 C ATOM 354 C ASN A 24 -8.270 1.757 4.206 1.00 1.00 C ATOM 355 O ASN A 24 -9.065 2.669 4.332 1.00 1.00 O ATOM 356 CB ASN A 24 -9.853 -0.125 4.710 1.00 1.00 C ATOM 357 CG ASN A 24 -11.176 0.555 4.333 1.00 1.00 C ATOM 358 OD1 ASN A 24 -11.725 0.336 3.272 1.00 1.00 O ATOM 359 ND2 ASN A 24 -11.720 1.390 5.175 1.00 1.00 N ATOM 0 H ASN A 24 -7.209 -0.684 4.841 1.00 1.00 H new ATOM 0 HA ASN A 24 -9.085 0.397 2.764 1.00 1.00 H new ATOM 0 HB2 ASN A 24 -9.959 -1.207 4.635 1.00 1.00 H new ATOM 0 HB3 ASN A 24 -9.604 0.100 5.747 1.00 1.00 H new ATOM 0 HD21 ASN A 24 -12.598 1.852 4.940 1.00 1.00 H new ATOM 0 HD22 ASN A 24 -11.267 1.581 6.069 1.00 1.00 H new ATOM 366 N ARG A 25 -6.982 1.870 4.397 1.00 1.00 N ATOM 367 CA ARG A 25 -6.352 3.161 4.805 1.00 1.00 C ATOM 368 C ARG A 25 -5.604 3.768 3.612 1.00 1.00 C ATOM 369 O ARG A 25 -4.402 3.649 3.487 1.00 1.00 O ATOM 370 CB ARG A 25 -5.363 2.911 5.978 1.00 1.00 C ATOM 371 CG ARG A 25 -6.097 2.488 7.284 1.00 1.00 C ATOM 372 CD ARG A 25 -5.835 1.005 7.612 1.00 1.00 C ATOM 373 NE ARG A 25 -6.548 0.150 6.617 1.00 1.00 N ATOM 374 CZ ARG A 25 -7.399 -0.756 7.015 1.00 1.00 C ATOM 375 NH1 ARG A 25 -8.361 -0.421 7.832 1.00 1.00 N ATOM 376 NH2 ARG A 25 -7.256 -1.975 6.576 1.00 1.00 N ATOM 0 H ARG A 25 -6.323 1.100 4.284 1.00 1.00 H new ATOM 0 HA ARG A 25 -7.126 3.855 5.132 1.00 1.00 H new ATOM 0 HB2 ARG A 25 -4.653 2.134 5.694 1.00 1.00 H new ATOM 0 HB3 ARG A 25 -4.786 3.817 6.164 1.00 1.00 H new ATOM 0 HG2 ARG A 25 -5.761 3.112 8.112 1.00 1.00 H new ATOM 0 HG3 ARG A 25 -7.168 2.655 7.173 1.00 1.00 H new ATOM 0 HD2 ARG A 25 -4.765 0.798 7.587 1.00 1.00 H new ATOM 0 HD3 ARG A 25 -6.181 0.776 8.620 1.00 1.00 H new ATOM 0 HE ARG A 25 -6.369 0.275 5.621 1.00 1.00 H new ATOM 0 HH11 ARG A 25 -8.444 0.543 8.155 1.00 1.00 H new ATOM 0 HH12 ARG A 25 -9.030 -1.123 8.147 1.00 1.00 H new ATOM 0 HH21 ARG A 25 -6.493 -2.201 5.938 1.00 1.00 H new ATOM 0 HH22 ARG A 25 -7.907 -2.703 6.871 1.00 1.00 H new ATOM 390 N GLY A 26 -6.364 4.400 2.756 1.00 1.00 N ATOM 391 CA GLY A 26 -5.810 5.051 1.545 1.00 1.00 C ATOM 392 C GLY A 26 -6.249 6.510 1.433 1.00 1.00 C ATOM 393 O GLY A 26 -7.165 6.943 2.104 1.00 1.00 O ATOM 0 H GLY A 26 -7.375 4.491 2.855 1.00 1.00 H new ATOM 0 HA2 GLY A 26 -4.721 5.000 1.571 1.00 1.00 H new ATOM 0 HA3 GLY A 26 -6.134 4.505 0.659 1.00 1.00 H new ATOM 397 N LYS A 27 -5.558 7.213 0.572 1.00 1.00 N ATOM 398 CA LYS A 27 -5.851 8.665 0.329 1.00 1.00 C ATOM 399 C LYS A 27 -5.914 8.977 -1.171 1.00 1.00 C ATOM 400 O LYS A 27 -5.159 8.422 -1.945 1.00 1.00 O ATOM 401 CB LYS A 27 -4.735 9.540 0.972 1.00 1.00 C ATOM 402 CG LYS A 27 -4.660 9.395 2.520 1.00 1.00 C ATOM 403 CD LYS A 27 -5.562 10.419 3.262 1.00 1.00 C ATOM 404 CE LYS A 27 -7.032 10.272 2.867 1.00 1.00 C ATOM 405 NZ LYS A 27 -7.884 11.164 3.703 1.00 1.00 N ATOM 0 H LYS A 27 -4.789 6.838 0.016 1.00 1.00 H new ATOM 0 HA LYS A 27 -6.819 8.889 0.777 1.00 1.00 H new ATOM 0 HB2 LYS A 27 -3.773 9.265 0.540 1.00 1.00 H new ATOM 0 HB3 LYS A 27 -4.911 10.586 0.719 1.00 1.00 H new ATOM 0 HG2 LYS A 27 -4.957 8.385 2.801 1.00 1.00 H new ATOM 0 HG3 LYS A 27 -3.627 9.525 2.843 1.00 1.00 H new ATOM 0 HD2 LYS A 27 -5.459 10.281 4.338 1.00 1.00 H new ATOM 0 HD3 LYS A 27 -5.225 11.431 3.037 1.00 1.00 H new ATOM 0 HE2 LYS A 27 -7.159 10.520 1.813 1.00 1.00 H new ATOM 0 HE3 LYS A 27 -7.347 9.236 2.991 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 -8.880 11.054 3.424 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 -7.775 10.909 4.705 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 -7.593 12.153 3.564 1.00 1.00 H new ATOM 419 N CYS A 28 -6.808 9.861 -1.541 1.00 1.00 N ATOM 420 CA CYS A 28 -6.964 10.254 -2.969 1.00 1.00 C ATOM 421 C CYS A 28 -6.286 11.605 -3.217 1.00 1.00 C ATOM 422 O CYS A 28 -6.610 12.590 -2.580 1.00 1.00 O ATOM 423 CB CYS A 28 -8.437 10.337 -3.251 1.00 1.00 C ATOM 424 SG CYS A 28 -8.931 10.776 -4.933 1.00 1.00 S ATOM 0 H CYS A 28 -7.445 10.333 -0.899 1.00 1.00 H new ATOM 0 HA CYS A 28 -6.495 9.525 -3.629 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -8.882 9.372 -3.009 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -8.871 11.069 -2.569 1.00 1.00 H new ATOM 429 N MET A 29 -5.359 11.598 -4.142 1.00 1.00 N ATOM 430 CA MET A 29 -4.601 12.833 -4.505 1.00 1.00 C ATOM 431 C MET A 29 -4.431 12.851 -6.022 1.00 1.00 C ATOM 432 O MET A 29 -4.079 11.835 -6.586 1.00 1.00 O ATOM 433 CB MET A 29 -3.224 12.800 -3.780 1.00 1.00 C ATOM 434 CG MET A 29 -2.457 11.480 -4.052 1.00 1.00 C ATOM 435 SD MET A 29 -0.852 11.276 -3.240 1.00 1.00 S ATOM 436 CE MET A 29 0.189 11.960 -4.554 1.00 1.00 C ATOM 0 H MET A 29 -5.091 10.769 -4.672 1.00 1.00 H new ATOM 0 HA MET A 29 -5.129 13.736 -4.197 1.00 1.00 H new ATOM 0 HB2 MET A 29 -2.620 13.645 -4.110 1.00 1.00 H new ATOM 0 HB3 MET A 29 -3.376 12.917 -2.707 1.00 1.00 H new ATOM 0 HG2 MET A 29 -3.096 10.650 -3.752 1.00 1.00 H new ATOM 0 HG3 MET A 29 -2.305 11.393 -5.128 1.00 1.00 H new ATOM 0 HE1 MET A 29 1.234 11.925 -4.246 1.00 1.00 H new ATOM 0 HE2 MET A 29 0.059 11.374 -5.464 1.00 1.00 H new ATOM 0 HE3 MET A 29 -0.098 12.994 -4.745 1.00 1.00 H new ATOM 446 N ASN A 30 -4.676 13.993 -6.623 1.00 1.00 N ATOM 447 CA ASN A 30 -4.556 14.177 -8.114 1.00 1.00 C ATOM 448 C ASN A 30 -4.965 12.878 -8.821 1.00 1.00 C ATOM 449 O ASN A 30 -4.185 12.239 -9.499 1.00 1.00 O ATOM 450 CB ASN A 30 -3.092 14.548 -8.440 1.00 1.00 C ATOM 451 CG ASN A 30 -2.705 15.823 -7.679 1.00 1.00 C ATOM 452 OD1 ASN A 30 -3.253 16.886 -7.896 1.00 1.00 O ATOM 453 ND2 ASN A 30 -1.766 15.757 -6.775 1.00 1.00 N ATOM 0 H ASN A 30 -4.964 14.836 -6.126 1.00 1.00 H new ATOM 0 HA ASN A 30 -5.214 14.974 -8.461 1.00 1.00 H new ATOM 0 HB2 ASN A 30 -2.428 13.730 -8.161 1.00 1.00 H new ATOM 0 HB3 ASN A 30 -2.975 14.702 -9.513 1.00 1.00 H new ATOM 0 HD21 ASN A 30 -1.497 16.593 -6.257 1.00 1.00 H new ATOM 0 HD22 ASN A 30 -1.301 14.869 -6.587 1.00 1.00 H new ATOM 460 N LYS A 31 -6.220 12.572 -8.603 1.00 1.00 N ATOM 461 CA LYS A 31 -6.920 11.376 -9.132 1.00 1.00 C ATOM 462 C LYS A 31 -6.014 10.140 -9.247 1.00 1.00 C ATOM 463 O LYS A 31 -5.971 9.440 -10.239 1.00 1.00 O ATOM 464 CB LYS A 31 -7.556 11.726 -10.521 1.00 1.00 C ATOM 465 CG LYS A 31 -6.527 12.212 -11.581 1.00 1.00 C ATOM 466 CD LYS A 31 -6.247 13.744 -11.508 1.00 1.00 C ATOM 467 CE LYS A 31 -7.266 14.551 -12.349 1.00 1.00 C ATOM 468 NZ LYS A 31 -8.606 14.592 -11.698 1.00 1.00 N ATOM 0 H LYS A 31 -6.827 13.159 -8.031 1.00 1.00 H new ATOM 0 HA LYS A 31 -7.697 11.109 -8.416 1.00 1.00 H new ATOM 0 HB2 LYS A 31 -8.071 10.846 -10.906 1.00 1.00 H new ATOM 0 HB3 LYS A 31 -8.310 12.500 -10.380 1.00 1.00 H new ATOM 0 HG2 LYS A 31 -5.591 11.671 -11.444 1.00 1.00 H new ATOM 0 HG3 LYS A 31 -6.896 11.964 -12.576 1.00 1.00 H new ATOM 0 HD2 LYS A 31 -6.290 14.073 -10.470 1.00 1.00 H new ATOM 0 HD3 LYS A 31 -5.238 13.947 -11.865 1.00 1.00 H new ATOM 0 HE2 LYS A 31 -6.898 15.567 -12.490 1.00 1.00 H new ATOM 0 HE3 LYS A 31 -7.356 14.104 -13.339 1.00 1.00 H new ATOM 0 HZ1 LYS A 31 -9.122 15.436 -12.019 1.00 1.00 H new ATOM 0 HZ2 LYS A 31 -9.143 13.739 -11.955 1.00 1.00 H new ATOM 0 HZ3 LYS A 31 -8.489 14.629 -10.665 1.00 1.00 H new ATOM 482 N LYS A 32 -5.309 9.950 -8.160 1.00 1.00 N ATOM 483 CA LYS A 32 -4.351 8.812 -7.995 1.00 1.00 C ATOM 484 C LYS A 32 -4.576 8.301 -6.574 1.00 1.00 C ATOM 485 O LYS A 32 -4.940 9.089 -5.721 1.00 1.00 O ATOM 486 CB LYS A 32 -2.897 9.301 -8.163 1.00 1.00 C ATOM 487 CG LYS A 32 -2.608 9.558 -9.657 1.00 1.00 C ATOM 488 CD LYS A 32 -1.225 10.224 -9.801 1.00 1.00 C ATOM 489 CE LYS A 32 -0.957 10.525 -11.284 1.00 1.00 C ATOM 490 NZ LYS A 32 0.376 11.173 -11.436 1.00 1.00 N ATOM 0 H LYS A 32 -5.361 10.563 -7.347 1.00 1.00 H new ATOM 0 HA LYS A 32 -4.513 8.034 -8.741 1.00 1.00 H new ATOM 0 HB2 LYS A 32 -2.741 10.215 -7.589 1.00 1.00 H new ATOM 0 HB3 LYS A 32 -2.204 8.556 -7.771 1.00 1.00 H new ATOM 0 HG2 LYS A 32 -2.632 8.619 -10.211 1.00 1.00 H new ATOM 0 HG3 LYS A 32 -3.379 10.199 -10.083 1.00 1.00 H new ATOM 0 HD2 LYS A 32 -1.190 11.145 -9.219 1.00 1.00 H new ATOM 0 HD3 LYS A 32 -0.450 9.568 -9.406 1.00 1.00 H new ATOM 0 HE2 LYS A 32 -0.991 9.602 -11.863 1.00 1.00 H new ATOM 0 HE3 LYS A 32 -1.736 11.178 -11.678 1.00 1.00 H new ATOM 0 HZ1 LYS A 32 0.552 11.374 -12.441 1.00 1.00 H new ATOM 0 HZ2 LYS A 32 0.393 12.062 -10.897 1.00 1.00 H new ATOM 0 HZ3 LYS A 32 1.115 10.536 -11.076 1.00 1.00 H new ATOM 504 N CYS A 33 -4.357 7.032 -6.328 1.00 1.00 N ATOM 505 CA CYS A 33 -4.575 6.517 -4.952 1.00 1.00 C ATOM 506 C CYS A 33 -3.295 6.170 -4.186 1.00 1.00 C ATOM 507 O CYS A 33 -2.306 5.737 -4.741 1.00 1.00 O ATOM 508 CB CYS A 33 -5.483 5.287 -5.057 1.00 1.00 C ATOM 509 SG CYS A 33 -5.887 4.397 -3.534 1.00 1.00 S ATOM 0 H CYS A 33 -4.042 6.345 -7.012 1.00 1.00 H new ATOM 0 HA CYS A 33 -5.033 7.318 -4.371 1.00 1.00 H new ATOM 0 HB2 CYS A 33 -6.419 5.601 -5.518 1.00 1.00 H new ATOM 0 HB3 CYS A 33 -5.012 4.581 -5.741 1.00 1.00 H new ATOM 514 N ARG A 34 -3.400 6.399 -2.902 1.00 1.00 N ATOM 515 CA ARG A 34 -2.321 6.153 -1.916 1.00 1.00 C ATOM 516 C ARG A 34 -2.817 5.106 -0.922 1.00 1.00 C ATOM 517 O ARG A 34 -3.995 5.052 -0.640 1.00 1.00 O ATOM 518 CB ARG A 34 -2.031 7.476 -1.204 1.00 1.00 C ATOM 519 CG ARG A 34 -0.963 7.329 -0.088 1.00 1.00 C ATOM 520 CD ARG A 34 0.318 6.707 -0.643 1.00 1.00 C ATOM 521 NE ARG A 34 1.312 6.588 0.461 1.00 1.00 N ATOM 522 CZ ARG A 34 2.508 7.089 0.319 1.00 1.00 C ATOM 523 NH1 ARG A 34 3.419 6.365 -0.271 1.00 1.00 N ATOM 524 NH2 ARG A 34 2.750 8.287 0.770 1.00 1.00 N ATOM 0 H ARG A 34 -4.250 6.771 -2.479 1.00 1.00 H new ATOM 0 HA ARG A 34 -1.410 5.789 -2.392 1.00 1.00 H new ATOM 0 HB2 ARG A 34 -1.690 8.210 -1.934 1.00 1.00 H new ATOM 0 HB3 ARG A 34 -2.954 7.862 -0.771 1.00 1.00 H new ATOM 0 HG2 ARG A 34 -0.742 8.306 0.341 1.00 1.00 H new ATOM 0 HG3 ARG A 34 -1.355 6.708 0.718 1.00 1.00 H new ATOM 0 HD2 ARG A 34 0.107 5.726 -1.069 1.00 1.00 H new ATOM 0 HD3 ARG A 34 0.719 7.324 -1.447 1.00 1.00 H new ATOM 0 HE ARG A 34 1.057 6.115 1.328 1.00 1.00 H new ATOM 0 HH11 ARG A 34 3.188 5.431 -0.609 1.00 1.00 H new ATOM 0 HH12 ARG A 34 4.362 6.733 -0.395 1.00 1.00 H new ATOM 0 HH21 ARG A 34 2.009 8.819 1.227 1.00 1.00 H new ATOM 0 HH22 ARG A 34 3.680 8.693 0.667 1.00 1.00 H new ATOM 538 N CYS A 35 -1.903 4.310 -0.432 1.00 1.00 N ATOM 539 CA CYS A 35 -2.243 3.253 0.547 1.00 1.00 C ATOM 540 C CYS A 35 -1.271 3.377 1.726 1.00 1.00 C ATOM 541 O CYS A 35 -0.169 3.866 1.565 1.00 1.00 O ATOM 542 CB CYS A 35 -2.098 1.934 -0.166 1.00 1.00 C ATOM 543 SG CYS A 35 -2.992 1.781 -1.733 1.00 1.00 S ATOM 0 H CYS A 35 -0.915 4.355 -0.680 1.00 1.00 H new ATOM 0 HA CYS A 35 -3.258 3.338 0.934 1.00 1.00 H new ATOM 0 HB2 CYS A 35 -1.039 1.760 -0.356 1.00 1.00 H new ATOM 0 HB3 CYS A 35 -2.437 1.142 0.502 1.00 1.00 H new