USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 235 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 4 LYS NZ :NH3+ 164:sc= -0.0355 (180deg=-0.369) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ -161:sc= -0.0606 (180deg=-0.452) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=-0.34) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 MET CE :methyl 157:sc= -0.0727 (180deg=-0.66) USER MOD Single : A 30 HIS : no HD1:sc= -2.61! K(o=-2.6!,f=-1.8) USER MOD Single : A 32 LYS NZ :NH3+ 162:sc= -0.0536 (180deg=-0.483) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 12 N CYS A 2 -8.736 2.898 4.577 1.00 0.00 N ATOM 13 CA CYS A 2 -7.712 2.486 3.624 1.00 0.00 C ATOM 14 C CYS A 2 -6.489 1.930 4.342 1.00 0.00 C ATOM 15 O CYS A 2 -6.322 2.120 5.546 1.00 0.00 O ATOM 16 CB CYS A 2 -7.294 3.673 2.757 1.00 0.00 C ATOM 17 SG CYS A 2 -6.750 5.038 3.815 1.00 0.00 S ATOM 0 HA CYS A 2 -8.134 1.702 2.995 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.489 3.379 2.084 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -8.129 3.993 2.134 1.00 0.00 H new ATOM 22 N ALA A 3 -5.633 1.243 3.592 1.00 0.00 N ATOM 23 CA ALA A 3 -4.428 0.669 4.171 1.00 0.00 C ATOM 24 C ALA A 3 -3.309 1.708 4.210 1.00 0.00 C ATOM 25 O ALA A 3 -2.958 2.296 3.187 1.00 0.00 O ATOM 26 CB ALA A 3 -3.986 -0.544 3.350 1.00 0.00 C ATOM 0 H ALA A 3 -5.751 1.073 2.593 1.00 0.00 H new ATOM 0 HA ALA A 3 -4.645 0.353 5.191 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -3.083 -0.970 3.788 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -4.778 -1.293 3.351 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -3.781 -0.235 2.325 1.00 0.00 H new ATOM 32 N LYS A 4 -2.751 1.927 5.399 1.00 0.00 N ATOM 33 CA LYS A 4 -1.670 2.897 5.567 1.00 0.00 C ATOM 34 C LYS A 4 -0.336 2.286 5.156 1.00 0.00 C ATOM 35 O LYS A 4 -0.284 1.179 4.636 1.00 0.00 O ATOM 36 CB LYS A 4 -1.588 3.350 7.025 1.00 0.00 C ATOM 37 CG LYS A 4 -2.836 4.154 7.387 1.00 0.00 C ATOM 38 CD LYS A 4 -2.740 4.614 8.844 1.00 0.00 C ATOM 39 CE LYS A 4 -3.940 5.501 9.180 1.00 0.00 C ATOM 40 NZ LYS A 4 -5.197 4.709 9.056 1.00 0.00 N ATOM 0 H LYS A 4 -3.027 1.449 6.256 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.882 3.756 4.931 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -1.499 2.484 7.680 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.696 3.957 7.177 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -2.930 5.017 6.727 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -3.729 3.545 7.245 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -2.716 3.750 9.508 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -1.812 5.164 9.002 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -3.843 5.893 10.193 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -3.971 6.359 8.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -5.972 5.211 9.534 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -5.432 4.587 8.050 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -5.065 3.776 9.497 1.00 0.00 H new ATOM 54 N GLU A 5 0.746 3.019 5.393 1.00 0.00 N ATOM 55 CA GLU A 5 2.075 2.532 5.043 1.00 0.00 C ATOM 56 C GLU A 5 2.418 1.266 5.818 1.00 0.00 C ATOM 57 O GLU A 5 2.157 1.164 7.017 1.00 0.00 O ATOM 58 CB GLU A 5 3.125 3.605 5.329 1.00 0.00 C ATOM 59 CG GLU A 5 4.509 3.092 4.916 1.00 0.00 C ATOM 60 CD GLU A 5 5.106 2.214 6.014 1.00 0.00 C ATOM 61 OE1 GLU A 5 4.769 2.423 7.169 1.00 0.00 O ATOM 62 OE2 GLU A 5 5.893 1.344 5.682 1.00 0.00 O ATOM 0 H GLU A 5 0.730 3.944 5.822 1.00 0.00 H new ATOM 0 HA GLU A 5 2.074 2.299 3.978 1.00 0.00 H new ATOM 0 HB2 GLU A 5 2.886 4.517 4.782 1.00 0.00 H new ATOM 0 HB3 GLU A 5 3.121 3.859 6.389 1.00 0.00 H new ATOM 0 HG2 GLU A 5 4.430 2.523 3.990 1.00 0.00 H new ATOM 0 HG3 GLU A 5 5.171 3.935 4.717 1.00 0.00 H new ATOM 69 N GLY A 6 3.017 0.309 5.121 1.00 0.00 N ATOM 70 CA GLY A 6 3.412 -0.951 5.739 1.00 0.00 C ATOM 71 C GLY A 6 2.213 -1.869 5.923 1.00 0.00 C ATOM 72 O GLY A 6 2.325 -2.924 6.551 1.00 0.00 O ATOM 0 H GLY A 6 3.240 0.381 4.128 1.00 0.00 H new ATOM 0 HA2 GLY A 6 4.161 -1.445 5.119 1.00 0.00 H new ATOM 0 HA3 GLY A 6 3.877 -0.756 6.706 1.00 0.00 H new ATOM 76 N GLU A 7 1.062 -1.463 5.387 1.00 0.00 N ATOM 77 CA GLU A 7 -0.145 -2.269 5.521 1.00 0.00 C ATOM 78 C GLU A 7 -0.412 -3.047 4.240 1.00 0.00 C ATOM 79 O GLU A 7 -0.040 -2.616 3.149 1.00 0.00 O ATOM 80 CB GLU A 7 -1.350 -1.385 5.854 1.00 0.00 C ATOM 81 CG GLU A 7 -1.046 -0.572 7.114 1.00 0.00 C ATOM 82 CD GLU A 7 -2.333 0.006 7.691 1.00 0.00 C ATOM 83 OE1 GLU A 7 -3.357 -0.126 7.048 1.00 0.00 O ATOM 84 OE2 GLU A 7 -2.275 0.565 8.774 1.00 0.00 O ATOM 0 H GLU A 7 0.943 -0.595 4.865 1.00 0.00 H new ATOM 0 HA GLU A 7 0.008 -2.975 6.337 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -1.568 -0.718 5.020 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -2.236 -2.001 6.009 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -0.559 -1.205 7.855 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -0.351 0.234 6.877 1.00 0.00 H new ATOM 91 N VAL A 8 -1.046 -4.204 4.383 1.00 0.00 N ATOM 92 CA VAL A 8 -1.345 -5.043 3.233 1.00 0.00 C ATOM 93 C VAL A 8 -2.265 -4.321 2.260 1.00 0.00 C ATOM 94 O VAL A 8 -3.230 -3.675 2.667 1.00 0.00 O ATOM 95 CB VAL A 8 -1.999 -6.350 3.685 1.00 0.00 C ATOM 96 CG1 VAL A 8 -2.446 -7.144 2.456 1.00 0.00 C ATOM 97 CG2 VAL A 8 -0.990 -7.178 4.484 1.00 0.00 C ATOM 0 H VAL A 8 -1.361 -4.580 5.278 1.00 0.00 H new ATOM 0 HA VAL A 8 -0.406 -5.267 2.726 1.00 0.00 H new ATOM 0 HB VAL A 8 -2.862 -6.127 4.312 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -2.912 -8.076 2.775 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -3.164 -6.556 1.884 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -1.580 -7.366 1.832 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -1.457 -8.109 4.806 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -0.126 -7.402 3.858 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -0.667 -6.613 5.358 1.00 0.00 H new ATOM 107 N CYS A 9 -1.960 -4.436 0.969 1.00 0.00 N ATOM 108 CA CYS A 9 -2.775 -3.788 -0.055 1.00 0.00 C ATOM 109 C CYS A 9 -2.883 -4.676 -1.291 1.00 0.00 C ATOM 110 O CYS A 9 -2.122 -5.632 -1.450 1.00 0.00 O ATOM 111 CB CYS A 9 -2.159 -2.441 -0.448 1.00 0.00 C ATOM 112 SG CYS A 9 -0.543 -2.713 -1.216 1.00 0.00 S ATOM 0 H CYS A 9 -1.165 -4.965 0.611 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.772 -3.624 0.354 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.818 -1.916 -1.140 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.052 -1.808 0.433 1.00 0.00 H new ATOM 117 N SER A 10 -3.835 -4.359 -2.164 1.00 0.00 N ATOM 118 CA SER A 10 -4.036 -5.137 -3.385 1.00 0.00 C ATOM 119 C SER A 10 -4.758 -6.441 -3.079 1.00 0.00 C ATOM 120 O SER A 10 -5.556 -6.922 -3.884 1.00 0.00 O ATOM 121 CB SER A 10 -2.696 -5.446 -4.038 1.00 0.00 C ATOM 122 OG SER A 10 -2.832 -5.380 -5.450 1.00 0.00 O ATOM 0 H SER A 10 -4.476 -3.574 -2.051 1.00 0.00 H new ATOM 0 HA SER A 10 -4.646 -4.545 -4.067 1.00 0.00 H new ATOM 0 HB2 SER A 10 -1.942 -4.735 -3.701 1.00 0.00 H new ATOM 0 HB3 SER A 10 -2.354 -6.437 -3.741 1.00 0.00 H new ATOM 0 HG SER A 10 -1.969 -5.577 -5.871 1.00 0.00 H new ATOM 128 N TRP A 11 -4.484 -7.006 -1.910 1.00 0.00 N ATOM 129 CA TRP A 11 -5.125 -8.253 -1.508 1.00 0.00 C ATOM 130 C TRP A 11 -6.618 -8.033 -1.271 1.00 0.00 C ATOM 131 O TRP A 11 -7.245 -8.728 -0.470 1.00 0.00 O ATOM 132 CB TRP A 11 -4.465 -8.791 -0.231 1.00 0.00 C ATOM 133 CG TRP A 11 -3.866 -10.134 -0.502 1.00 0.00 C ATOM 134 CD1 TRP A 11 -2.562 -10.454 -0.340 1.00 0.00 C ATOM 135 CD2 TRP A 11 -4.526 -11.339 -0.976 1.00 0.00 C ATOM 136 NE1 TRP A 11 -2.383 -11.783 -0.682 1.00 0.00 N ATOM 137 CE2 TRP A 11 -3.565 -12.372 -1.083 1.00 0.00 C ATOM 138 CE3 TRP A 11 -5.855 -11.631 -1.320 1.00 0.00 C ATOM 139 CZ2 TRP A 11 -3.911 -13.653 -1.514 1.00 0.00 C ATOM 140 CZ3 TRP A 11 -6.211 -12.921 -1.757 1.00 0.00 C ATOM 141 CH2 TRP A 11 -5.239 -13.928 -1.852 1.00 0.00 C ATOM 0 H TRP A 11 -3.828 -6.625 -1.228 1.00 0.00 H new ATOM 0 HA TRP A 11 -5.004 -8.983 -2.309 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -3.694 -8.100 0.110 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -5.203 -8.865 0.568 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -1.788 -9.783 0.000 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -1.487 -12.268 -0.643 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -6.609 -10.861 -1.249 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -3.159 -14.425 -1.586 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -7.236 -13.136 -2.020 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -5.517 -14.917 -2.187 1.00 0.00 H new ATOM 152 N GLY A 12 -7.186 -7.060 -1.980 1.00 0.00 N ATOM 153 CA GLY A 12 -8.607 -6.754 -1.839 1.00 0.00 C ATOM 154 C GLY A 12 -8.810 -5.449 -1.078 1.00 0.00 C ATOM 155 O GLY A 12 -9.938 -5.078 -0.751 1.00 0.00 O ATOM 0 H GLY A 12 -6.689 -6.475 -2.652 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -9.067 -6.680 -2.825 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -9.108 -7.567 -1.314 1.00 0.00 H new ATOM 159 N LYS A 13 -7.709 -4.753 -0.806 1.00 0.00 N ATOM 160 CA LYS A 13 -7.766 -3.483 -0.087 1.00 0.00 C ATOM 161 C LYS A 13 -7.070 -2.386 -0.887 1.00 0.00 C ATOM 162 O LYS A 13 -6.133 -2.654 -1.641 1.00 0.00 O ATOM 163 CB LYS A 13 -7.094 -3.622 1.281 1.00 0.00 C ATOM 164 CG LYS A 13 -7.860 -4.641 2.127 1.00 0.00 C ATOM 165 CD LYS A 13 -7.197 -4.764 3.502 1.00 0.00 C ATOM 166 CE LYS A 13 -7.929 -5.821 4.329 1.00 0.00 C ATOM 167 NZ LYS A 13 -9.339 -5.390 4.549 1.00 0.00 N ATOM 0 H LYS A 13 -6.769 -5.046 -1.072 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.813 -3.213 0.051 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.059 -3.941 1.158 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.073 -2.657 1.787 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -8.899 -4.330 2.239 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -7.870 -5.610 1.628 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -6.148 -5.038 3.388 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -7.222 -3.803 4.016 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -7.907 -6.781 3.813 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -7.427 -5.962 5.286 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -9.741 -5.915 5.352 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -9.362 -4.371 4.755 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -9.899 -5.584 3.694 1.00 0.00 H new ATOM 181 N LYS A 14 -7.535 -1.153 -0.717 1.00 0.00 N ATOM 182 CA LYS A 14 -6.952 -0.017 -1.424 1.00 0.00 C ATOM 183 C LYS A 14 -6.089 0.802 -0.481 1.00 0.00 C ATOM 184 O LYS A 14 -6.502 1.144 0.628 1.00 0.00 O ATOM 185 CB LYS A 14 -8.061 0.866 -2.007 1.00 0.00 C ATOM 186 CG LYS A 14 -8.866 0.071 -3.039 1.00 0.00 C ATOM 187 CD LYS A 14 -9.811 1.002 -3.813 1.00 0.00 C ATOM 188 CE LYS A 14 -10.954 1.482 -2.912 1.00 0.00 C ATOM 189 NZ LYS A 14 -11.953 2.223 -3.737 1.00 0.00 N ATOM 0 H LYS A 14 -8.310 -0.915 -0.099 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.331 -0.395 -2.236 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -8.718 1.215 -1.210 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -7.627 1.751 -2.473 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -8.189 -0.428 -3.732 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.442 -0.708 -2.539 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -9.255 1.860 -4.192 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -10.218 0.478 -4.678 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -11.428 0.632 -2.422 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -10.565 2.127 -2.124 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -12.731 2.551 -3.129 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -11.495 3.042 -4.184 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -12.331 1.593 -4.473 1.00 0.00 H new ATOM 203 N CYS A 15 -4.885 1.115 -0.934 1.00 0.00 N ATOM 204 CA CYS A 15 -3.959 1.894 -0.131 1.00 0.00 C ATOM 205 C CYS A 15 -4.470 3.324 0.009 1.00 0.00 C ATOM 206 O CYS A 15 -5.182 3.831 -0.857 1.00 0.00 O ATOM 207 CB CYS A 15 -2.587 1.897 -0.797 1.00 0.00 C ATOM 208 SG CYS A 15 -1.305 2.244 0.437 1.00 0.00 S ATOM 0 H CYS A 15 -4.528 0.842 -1.850 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.878 1.449 0.861 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.399 0.932 -1.268 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.558 2.648 -1.586 1.00 0.00 H new ATOM 213 N CYS A 16 -4.118 3.960 1.117 1.00 0.00 N ATOM 214 CA CYS A 16 -4.551 5.324 1.382 1.00 0.00 C ATOM 215 C CYS A 16 -4.049 6.262 0.293 1.00 0.00 C ATOM 216 O CYS A 16 -4.636 7.318 0.050 1.00 0.00 O ATOM 217 CB CYS A 16 -4.009 5.769 2.741 1.00 0.00 C ATOM 218 SG CYS A 16 -4.764 4.767 4.049 1.00 0.00 S ATOM 0 H CYS A 16 -3.533 3.553 1.847 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.640 5.357 1.392 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.925 5.661 2.765 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.228 6.824 2.904 1.00 0.00 H new ATOM 223 N ASP A 17 -2.968 5.870 -0.367 1.00 0.00 N ATOM 224 CA ASP A 17 -2.409 6.684 -1.437 1.00 0.00 C ATOM 225 C ASP A 17 -1.665 5.814 -2.447 1.00 0.00 C ATOM 226 O ASP A 17 -0.451 5.659 -2.369 1.00 0.00 O ATOM 227 CB ASP A 17 -1.454 7.722 -0.853 1.00 0.00 C ATOM 228 CG ASP A 17 -2.187 9.039 -0.625 1.00 0.00 C ATOM 229 OD1 ASP A 17 -2.719 9.217 0.458 1.00 0.00 O ATOM 230 OD2 ASP A 17 -2.209 9.850 -1.537 1.00 0.00 O ATOM 0 H ASP A 17 -2.465 5.002 -0.183 1.00 0.00 H new ATOM 0 HA ASP A 17 -3.228 7.189 -1.949 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -1.041 7.359 0.088 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -0.614 7.877 -1.531 1.00 0.00 H new ATOM 235 N LEU A 18 -2.405 5.256 -3.399 1.00 0.00 N ATOM 236 CA LEU A 18 -1.807 4.406 -4.426 1.00 0.00 C ATOM 237 C LEU A 18 -0.875 5.213 -5.321 1.00 0.00 C ATOM 238 O LEU A 18 -0.003 4.658 -5.991 1.00 0.00 O ATOM 239 CB LEU A 18 -2.912 3.765 -5.273 1.00 0.00 C ATOM 240 CG LEU A 18 -3.641 2.691 -4.451 1.00 0.00 C ATOM 241 CD1 LEU A 18 -4.952 2.324 -5.143 1.00 0.00 C ATOM 242 CD2 LEU A 18 -2.778 1.422 -4.333 1.00 0.00 C ATOM 0 H LEU A 18 -3.415 5.375 -3.482 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.224 3.627 -3.935 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -3.619 4.527 -5.602 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -2.483 3.320 -6.171 1.00 0.00 H new ATOM 0 HG LEU A 18 -3.834 3.091 -3.455 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -5.470 1.562 -4.561 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -5.582 3.210 -5.223 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -4.741 1.938 -6.140 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -3.311 0.673 -3.748 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -2.574 1.027 -5.328 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.837 1.666 -3.840 1.00 0.00 H new ATOM 254 N ASP A 19 -1.065 6.527 -5.333 1.00 0.00 N ATOM 255 CA ASP A 19 -0.235 7.398 -6.157 1.00 0.00 C ATOM 256 C ASP A 19 1.155 7.547 -5.551 1.00 0.00 C ATOM 257 O ASP A 19 2.153 7.603 -6.272 1.00 0.00 O ATOM 258 CB ASP A 19 -0.889 8.774 -6.275 1.00 0.00 C ATOM 259 CG ASP A 19 -2.146 8.682 -7.133 1.00 0.00 C ATOM 260 OD1 ASP A 19 -2.321 7.666 -7.785 1.00 0.00 O ATOM 261 OD2 ASP A 19 -2.914 9.631 -7.125 1.00 0.00 O ATOM 0 H ASP A 19 -1.779 7.009 -4.787 1.00 0.00 H new ATOM 0 HA ASP A 19 -0.140 6.950 -7.146 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -1.142 9.152 -5.284 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -0.188 9.482 -6.717 1.00 0.00 H new ATOM 266 N ASN A 20 1.218 7.609 -4.227 1.00 0.00 N ATOM 267 CA ASN A 20 2.499 7.752 -3.543 1.00 0.00 C ATOM 268 C ASN A 20 2.999 6.409 -3.054 1.00 0.00 C ATOM 269 O ASN A 20 4.199 6.217 -2.910 1.00 0.00 O ATOM 270 CB ASN A 20 2.351 8.694 -2.349 1.00 0.00 C ATOM 271 CG ASN A 20 1.907 10.069 -2.810 1.00 0.00 C ATOM 272 OD1 ASN A 20 2.420 10.596 -3.797 1.00 0.00 O ATOM 273 ND2 ASN A 20 0.970 10.681 -2.147 1.00 0.00 N ATOM 0 H ASN A 20 0.407 7.563 -3.610 1.00 0.00 H new ATOM 0 HA ASN A 20 3.218 8.163 -4.252 1.00 0.00 H new ATOM 0 HB2 ASN A 20 1.625 8.288 -1.645 1.00 0.00 H new ATOM 0 HB3 ASN A 20 3.300 8.771 -1.819 1.00 0.00 H new ATOM 0 HD21 ASN A 20 0.655 11.605 -2.444 1.00 0.00 H new ATOM 0 HD22 ASN A 20 0.550 10.237 -1.330 1.00 0.00 H new ATOM 280 N PHE A 21 2.075 5.486 -2.809 1.00 0.00 N ATOM 281 CA PHE A 21 2.436 4.156 -2.332 1.00 0.00 C ATOM 282 C PHE A 21 2.118 3.108 -3.386 1.00 0.00 C ATOM 283 O PHE A 21 1.277 3.330 -4.258 1.00 0.00 O ATOM 284 CB PHE A 21 1.684 3.834 -1.041 1.00 0.00 C ATOM 285 CG PHE A 21 2.164 4.744 0.064 1.00 0.00 C ATOM 286 CD1 PHE A 21 1.700 6.062 0.132 1.00 0.00 C ATOM 287 CD2 PHE A 21 3.054 4.264 1.033 1.00 0.00 C ATOM 288 CE1 PHE A 21 2.126 6.903 1.164 1.00 0.00 C ATOM 289 CE2 PHE A 21 3.481 5.106 2.064 1.00 0.00 C ATOM 290 CZ PHE A 21 3.019 6.425 2.132 1.00 0.00 C ATOM 0 H PHE A 21 1.073 5.634 -2.932 1.00 0.00 H new ATOM 0 HA PHE A 21 3.508 4.143 -2.133 1.00 0.00 H new ATOM 0 HB2 PHE A 21 0.612 3.961 -1.191 1.00 0.00 H new ATOM 0 HB3 PHE A 21 1.846 2.792 -0.764 1.00 0.00 H new ATOM 0 HD1 PHE A 21 1.011 6.430 -0.614 1.00 0.00 H new ATOM 0 HD2 PHE A 21 3.410 3.245 0.984 1.00 0.00 H new ATOM 0 HE1 PHE A 21 1.767 7.920 1.215 1.00 0.00 H new ATOM 0 HE2 PHE A 21 4.169 4.737 2.810 1.00 0.00 H new ATOM 0 HZ PHE A 21 3.350 7.074 2.929 1.00 0.00 H new ATOM 300 N TYR A 22 2.805 1.974 -3.309 1.00 0.00 N ATOM 301 CA TYR A 22 2.600 0.906 -4.271 1.00 0.00 C ATOM 302 C TYR A 22 2.494 -0.433 -3.556 1.00 0.00 C ATOM 303 O TYR A 22 2.895 -0.557 -2.394 1.00 0.00 O ATOM 304 CB TYR A 22 3.771 0.863 -5.247 1.00 0.00 C ATOM 305 CG TYR A 22 4.990 0.313 -4.575 1.00 0.00 C ATOM 306 CD1 TYR A 22 5.250 -1.061 -4.585 1.00 0.00 C ATOM 307 CD2 TYR A 22 5.898 1.187 -3.992 1.00 0.00 C ATOM 308 CE1 TYR A 22 6.414 -1.540 -4.010 1.00 0.00 C ATOM 309 CE2 TYR A 22 7.053 0.708 -3.411 1.00 0.00 C ATOM 310 CZ TYR A 22 7.322 -0.660 -3.418 1.00 0.00 C ATOM 311 OH TYR A 22 8.474 -1.145 -2.839 1.00 0.00 O ATOM 0 H TYR A 22 3.504 1.774 -2.594 1.00 0.00 H new ATOM 0 HA TYR A 22 1.674 1.096 -4.814 1.00 0.00 H new ATOM 0 HB2 TYR A 22 3.513 0.246 -6.108 1.00 0.00 H new ATOM 0 HB3 TYR A 22 3.976 1.865 -5.623 1.00 0.00 H new ATOM 0 HD1 TYR A 22 4.547 -1.744 -5.039 1.00 0.00 H new ATOM 0 HD2 TYR A 22 5.698 2.248 -3.994 1.00 0.00 H new ATOM 0 HE1 TYR A 22 6.621 -2.600 -4.019 1.00 0.00 H new ATOM 0 HE2 TYR A 22 7.750 1.393 -2.950 1.00 0.00 H new ATOM 0 HH TYR A 22 8.996 -0.400 -2.474 1.00 0.00 H new ATOM 321 N CYS A 23 1.957 -1.429 -4.260 1.00 0.00 N ATOM 322 CA CYS A 23 1.800 -2.757 -3.697 1.00 0.00 C ATOM 323 C CYS A 23 2.859 -3.713 -4.267 1.00 0.00 C ATOM 324 O CYS A 23 2.766 -4.122 -5.425 1.00 0.00 O ATOM 325 CB CYS A 23 0.408 -3.300 -4.015 1.00 0.00 C ATOM 326 SG CYS A 23 -0.839 -2.295 -3.171 1.00 0.00 S ATOM 0 H CYS A 23 1.626 -1.335 -5.220 1.00 0.00 H new ATOM 0 HA CYS A 23 1.927 -2.687 -2.617 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.237 -3.283 -5.091 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.330 -4.339 -3.696 1.00 0.00 H new ATOM 331 N PRO A 24 3.854 -4.081 -3.487 1.00 0.00 N ATOM 332 CA PRO A 24 4.936 -5.017 -3.936 1.00 0.00 C ATOM 333 C PRO A 24 4.390 -6.310 -4.522 1.00 0.00 C ATOM 334 O PRO A 24 3.319 -6.769 -4.150 1.00 0.00 O ATOM 335 CB PRO A 24 5.709 -5.310 -2.648 1.00 0.00 C ATOM 336 CG PRO A 24 5.478 -4.130 -1.776 1.00 0.00 C ATOM 337 CD PRO A 24 4.081 -3.632 -2.100 1.00 0.00 C ATOM 0 HA PRO A 24 5.541 -4.579 -4.730 1.00 0.00 H new ATOM 0 HB2 PRO A 24 5.352 -6.225 -2.175 1.00 0.00 H new ATOM 0 HB3 PRO A 24 6.771 -5.448 -2.849 1.00 0.00 H new ATOM 0 HG2 PRO A 24 5.560 -4.401 -0.724 1.00 0.00 H new ATOM 0 HG3 PRO A 24 6.221 -3.355 -1.964 1.00 0.00 H new ATOM 0 HD2 PRO A 24 3.340 -4.051 -1.419 1.00 0.00 H new ATOM 0 HD3 PRO A 24 4.015 -2.547 -2.016 1.00 0.00 H new ATOM 345 N MET A 25 5.140 -6.891 -5.449 1.00 0.00 N ATOM 346 CA MET A 25 4.715 -8.137 -6.083 1.00 0.00 C ATOM 347 C MET A 25 5.242 -9.338 -5.299 1.00 0.00 C ATOM 348 O MET A 25 6.139 -10.048 -5.753 1.00 0.00 O ATOM 349 CB MET A 25 5.235 -8.197 -7.520 1.00 0.00 C ATOM 350 CG MET A 25 4.606 -9.392 -8.240 1.00 0.00 C ATOM 351 SD MET A 25 5.211 -9.463 -9.948 1.00 0.00 S ATOM 352 CE MET A 25 6.899 -10.017 -9.595 1.00 0.00 C ATOM 0 H MET A 25 6.035 -6.527 -5.777 1.00 0.00 H new ATOM 0 HA MET A 25 3.625 -8.168 -6.091 1.00 0.00 H new ATOM 0 HB2 MET A 25 4.992 -7.273 -8.045 1.00 0.00 H new ATOM 0 HB3 MET A 25 6.321 -8.288 -7.522 1.00 0.00 H new ATOM 0 HG2 MET A 25 4.854 -10.316 -7.717 1.00 0.00 H new ATOM 0 HG3 MET A 25 3.520 -9.303 -8.232 1.00 0.00 H new ATOM 0 HE1 MET A 25 7.313 -10.507 -10.476 1.00 0.00 H new ATOM 0 HE2 MET A 25 7.517 -9.158 -9.334 1.00 0.00 H new ATOM 0 HE3 MET A 25 6.885 -10.720 -8.762 1.00 0.00 H new ATOM 362 N GLU A 26 4.678 -9.553 -4.115 1.00 0.00 N ATOM 363 CA GLU A 26 5.093 -10.657 -3.267 1.00 0.00 C ATOM 364 C GLU A 26 3.880 -11.324 -2.627 1.00 0.00 C ATOM 365 O GLU A 26 2.738 -10.954 -2.899 1.00 0.00 O ATOM 366 CB GLU A 26 6.048 -10.151 -2.180 1.00 0.00 C ATOM 367 CG GLU A 26 7.423 -9.831 -2.788 1.00 0.00 C ATOM 368 CD GLU A 26 7.380 -8.498 -3.528 1.00 0.00 C ATOM 369 OE1 GLU A 26 6.357 -7.841 -3.463 1.00 0.00 O ATOM 370 OE2 GLU A 26 8.371 -8.158 -4.151 1.00 0.00 O ATOM 0 H GLU A 26 3.933 -8.976 -3.724 1.00 0.00 H new ATOM 0 HA GLU A 26 5.610 -11.394 -3.882 1.00 0.00 H new ATOM 0 HB2 GLU A 26 5.634 -9.259 -1.709 1.00 0.00 H new ATOM 0 HB3 GLU A 26 6.154 -10.904 -1.399 1.00 0.00 H new ATOM 0 HG2 GLU A 26 8.176 -9.793 -2.001 1.00 0.00 H new ATOM 0 HG3 GLU A 26 7.718 -10.625 -3.473 1.00 0.00 H new ATOM 377 N PHE A 27 4.141 -12.315 -1.788 1.00 0.00 N ATOM 378 CA PHE A 27 3.074 -13.049 -1.116 1.00 0.00 C ATOM 379 C PHE A 27 2.217 -12.102 -0.280 1.00 0.00 C ATOM 380 O PHE A 27 0.988 -12.158 -0.331 1.00 0.00 O ATOM 381 CB PHE A 27 3.667 -14.139 -0.220 1.00 0.00 C ATOM 382 CG PHE A 27 2.546 -14.913 0.431 1.00 0.00 C ATOM 383 CD1 PHE A 27 1.795 -15.818 -0.330 1.00 0.00 C ATOM 384 CD2 PHE A 27 2.257 -14.731 1.789 1.00 0.00 C ATOM 385 CE1 PHE A 27 0.753 -16.538 0.265 1.00 0.00 C ATOM 386 CE2 PHE A 27 1.216 -15.454 2.385 1.00 0.00 C ATOM 387 CZ PHE A 27 0.464 -16.357 1.622 1.00 0.00 C ATOM 0 H PHE A 27 5.082 -12.631 -1.555 1.00 0.00 H new ATOM 0 HA PHE A 27 2.445 -13.513 -1.875 1.00 0.00 H new ATOM 0 HB2 PHE A 27 4.293 -14.809 -0.809 1.00 0.00 H new ATOM 0 HB3 PHE A 27 4.306 -13.692 0.542 1.00 0.00 H new ATOM 0 HD1 PHE A 27 2.020 -15.960 -1.377 1.00 0.00 H new ATOM 0 HD2 PHE A 27 2.836 -14.034 2.376 1.00 0.00 H new ATOM 0 HE1 PHE A 27 0.172 -17.233 -0.323 1.00 0.00 H new ATOM 0 HE2 PHE A 27 0.993 -15.315 3.433 1.00 0.00 H new ATOM 0 HZ PHE A 27 -0.339 -16.914 2.082 1.00 0.00 H new ATOM 397 N ILE A 28 2.875 -11.238 0.487 1.00 0.00 N ATOM 398 CA ILE A 28 2.170 -10.281 1.337 1.00 0.00 C ATOM 399 C ILE A 28 2.669 -8.860 1.087 1.00 0.00 C ATOM 400 O ILE A 28 3.476 -8.332 1.850 1.00 0.00 O ATOM 401 CB ILE A 28 2.369 -10.650 2.808 1.00 0.00 C ATOM 402 CG1 ILE A 28 3.827 -11.062 3.039 1.00 0.00 C ATOM 403 CG2 ILE A 28 1.433 -11.805 3.168 1.00 0.00 C ATOM 404 CD1 ILE A 28 4.100 -11.205 4.541 1.00 0.00 C ATOM 0 H ILE A 28 3.892 -11.180 0.538 1.00 0.00 H new ATOM 0 HA ILE A 28 1.108 -10.320 1.093 1.00 0.00 H new ATOM 0 HB ILE A 28 2.139 -9.792 3.439 1.00 0.00 H new ATOM 0 HG12 ILE A 28 4.032 -12.005 2.532 1.00 0.00 H new ATOM 0 HG13 ILE A 28 4.497 -10.317 2.609 1.00 0.00 H new ATOM 0 HG21 ILE A 28 1.571 -12.072 4.216 1.00 0.00 H new ATOM 0 HG22 ILE A 28 0.399 -11.500 3.004 1.00 0.00 H new ATOM 0 HG23 ILE A 28 1.661 -12.667 2.541 1.00 0.00 H new ATOM 0 HD11 ILE A 28 5.138 -11.498 4.696 1.00 0.00 H new ATOM 0 HD12 ILE A 28 3.914 -10.252 5.037 1.00 0.00 H new ATOM 0 HD13 ILE A 28 3.442 -11.966 4.960 1.00 0.00 H new ATOM 416 N PRO A 29 2.203 -8.236 0.036 1.00 0.00 N ATOM 417 CA PRO A 29 2.604 -6.842 -0.330 1.00 0.00 C ATOM 418 C PRO A 29 2.296 -5.845 0.771 1.00 0.00 C ATOM 419 O PRO A 29 1.356 -6.035 1.534 1.00 0.00 O ATOM 420 CB PRO A 29 1.735 -6.518 -1.548 1.00 0.00 C ATOM 421 CG PRO A 29 1.364 -7.841 -2.122 1.00 0.00 C ATOM 422 CD PRO A 29 1.239 -8.785 -0.932 1.00 0.00 C ATOM 0 HA PRO A 29 3.677 -6.777 -0.511 1.00 0.00 H new ATOM 0 HB2 PRO A 29 0.850 -5.950 -1.261 1.00 0.00 H new ATOM 0 HB3 PRO A 29 2.281 -5.913 -2.272 1.00 0.00 H new ATOM 0 HG2 PRO A 29 0.426 -7.780 -2.674 1.00 0.00 H new ATOM 0 HG3 PRO A 29 2.123 -8.191 -2.822 1.00 0.00 H new ATOM 0 HD2 PRO A 29 0.226 -8.794 -0.530 1.00 0.00 H new ATOM 0 HD3 PRO A 29 1.483 -9.812 -1.205 1.00 0.00 H new ATOM 430 N HIS A 30 3.075 -4.773 0.833 1.00 0.00 N ATOM 431 CA HIS A 30 2.840 -3.739 1.831 1.00 0.00 C ATOM 432 C HIS A 30 2.957 -2.355 1.206 1.00 0.00 C ATOM 433 O HIS A 30 3.836 -2.108 0.379 1.00 0.00 O ATOM 434 CB HIS A 30 3.824 -3.872 2.989 1.00 0.00 C ATOM 435 CG HIS A 30 3.640 -5.208 3.645 1.00 0.00 C ATOM 436 ND1 HIS A 30 4.521 -6.263 3.455 1.00 0.00 N ATOM 437 CD2 HIS A 30 2.671 -5.671 4.493 1.00 0.00 C ATOM 438 CE1 HIS A 30 4.064 -7.301 4.182 1.00 0.00 C ATOM 439 NE2 HIS A 30 2.938 -6.993 4.833 1.00 0.00 N ATOM 0 H HIS A 30 3.865 -4.598 0.212 1.00 0.00 H new ATOM 0 HA HIS A 30 1.828 -3.867 2.216 1.00 0.00 H new ATOM 0 HB2 HIS A 30 4.847 -3.770 2.626 1.00 0.00 H new ATOM 0 HB3 HIS A 30 3.662 -3.073 3.713 1.00 0.00 H new ATOM 0 HD2 HIS A 30 1.827 -5.097 4.845 1.00 0.00 H new ATOM 0 HE1 HIS A 30 4.549 -8.265 4.233 1.00 0.00 H new ATOM 0 HE2 HIS A 30 2.392 -7.597 5.447 1.00 0.00 H new ATOM 447 N CYS A 31 2.069 -1.452 1.610 1.00 0.00 N ATOM 448 CA CYS A 31 2.088 -0.093 1.084 1.00 0.00 C ATOM 449 C CYS A 31 3.435 0.561 1.351 1.00 0.00 C ATOM 450 O CYS A 31 3.835 0.720 2.506 1.00 0.00 O ATOM 451 CB CYS A 31 0.986 0.736 1.745 1.00 0.00 C ATOM 452 SG CYS A 31 -0.599 0.414 0.930 1.00 0.00 S ATOM 0 H CYS A 31 1.334 -1.635 2.293 1.00 0.00 H new ATOM 0 HA CYS A 31 1.919 -0.137 0.008 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.918 0.488 2.804 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.229 1.797 1.681 1.00 0.00 H new ATOM 457 N LYS A 32 4.132 0.932 0.280 1.00 0.00 N ATOM 458 CA LYS A 32 5.444 1.565 0.422 1.00 0.00 C ATOM 459 C LYS A 32 5.545 2.809 -0.452 1.00 0.00 C ATOM 460 O LYS A 32 5.266 2.761 -1.649 1.00 0.00 O ATOM 461 CB LYS A 32 6.535 0.571 0.023 1.00 0.00 C ATOM 462 CG LYS A 32 7.927 1.141 0.333 1.00 0.00 C ATOM 463 CD LYS A 32 8.288 0.864 1.797 1.00 0.00 C ATOM 464 CE LYS A 32 9.701 1.383 2.082 1.00 0.00 C ATOM 465 NZ LYS A 32 9.733 2.861 1.887 1.00 0.00 N ATOM 0 H LYS A 32 3.818 0.809 -0.683 1.00 0.00 H new ATOM 0 HA LYS A 32 5.574 1.862 1.463 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.393 -0.367 0.559 1.00 0.00 H new ATOM 0 HB3 LYS A 32 6.457 0.345 -1.041 1.00 0.00 H new ATOM 0 HG2 LYS A 32 8.669 0.690 -0.326 1.00 0.00 H new ATOM 0 HG3 LYS A 32 7.941 2.214 0.142 1.00 0.00 H new ATOM 0 HD2 LYS A 32 7.570 1.350 2.458 1.00 0.00 H new ATOM 0 HD3 LYS A 32 8.234 -0.206 2.000 1.00 0.00 H new ATOM 0 HE2 LYS A 32 9.994 1.133 3.102 1.00 0.00 H new ATOM 0 HE3 LYS A 32 10.418 0.902 1.417 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 10.571 3.255 2.359 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 9.775 3.076 0.870 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 8.875 3.284 2.295 1.00 0.00 H new ATOM 479 N LYS A 33 5.952 3.917 0.161 1.00 0.00 N ATOM 480 CA LYS A 33 6.093 5.172 -0.564 1.00 0.00 C ATOM 481 C LYS A 33 7.226 5.102 -1.583 1.00 0.00 C ATOM 482 O LYS A 33 8.317 4.617 -1.280 1.00 0.00 O ATOM 483 CB LYS A 33 6.353 6.321 0.414 1.00 0.00 C ATOM 484 CG LYS A 33 6.400 7.642 -0.357 1.00 0.00 C ATOM 485 CD LYS A 33 6.495 8.809 0.627 1.00 0.00 C ATOM 486 CE LYS A 33 5.088 9.263 1.023 1.00 0.00 C ATOM 487 NZ LYS A 33 5.186 10.406 1.974 1.00 0.00 N ATOM 0 H LYS A 33 6.188 3.970 1.152 1.00 0.00 H new ATOM 0 HA LYS A 33 5.161 5.352 -1.100 1.00 0.00 H new ATOM 0 HB2 LYS A 33 5.568 6.355 1.169 1.00 0.00 H new ATOM 0 HB3 LYS A 33 7.294 6.160 0.940 1.00 0.00 H new ATOM 0 HG2 LYS A 33 7.257 7.651 -1.031 1.00 0.00 H new ATOM 0 HG3 LYS A 33 5.508 7.746 -0.975 1.00 0.00 H new ATOM 0 HD2 LYS A 33 7.053 8.506 1.513 1.00 0.00 H new ATOM 0 HD3 LYS A 33 7.041 9.636 0.174 1.00 0.00 H new ATOM 0 HE2 LYS A 33 4.527 9.560 0.137 1.00 0.00 H new ATOM 0 HE3 LYS A 33 4.544 8.438 1.483 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 4.231 10.716 2.244 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 5.706 10.107 2.824 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 5.690 11.194 1.519 1.00 0.00 H new