USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 230 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 ASN : amide:sc= -0.236 X(o=-0.24,f=-0.24) USER MOD Single : A 1 ASN N :NH3+ -159:sc= 0 (180deg=-0.59) USER MOD Single : A 4 LYS NZ :NH3+ 166:sc= -0.0121 (180deg=-0.23) USER MOD Single : A 13 SER OG : rot 60:sc= -1.49 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 HIS : no HD1:sc= -0.224 X(o=-0.22,f=-0.32) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 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 ----------------------------------------------------------------- ATOM 1 N ASN A 1 -2.449 -0.705 12.870 1.00 0.00 N ATOM 2 CA ASN A 1 -1.249 -1.013 12.042 1.00 0.00 C ATOM 3 C ASN A 1 -1.554 -0.707 10.579 1.00 0.00 C ATOM 4 O ASN A 1 -2.696 -0.828 10.135 1.00 0.00 O ATOM 5 CB ASN A 1 -0.887 -2.491 12.202 1.00 0.00 C ATOM 6 CG ASN A 1 -0.919 -2.881 13.676 1.00 0.00 C ATOM 7 OD1 ASN A 1 -1.665 -3.780 14.066 1.00 0.00 O ATOM 8 ND2 ASN A 1 -0.152 -2.253 14.525 1.00 0.00 N ATOM 0 H1 ASN A 1 -2.161 -0.565 13.860 1.00 0.00 H new ATOM 0 H2 ASN A 1 -2.902 0.161 12.515 1.00 0.00 H new ATOM 0 H3 ASN A 1 -3.122 -1.496 12.814 1.00 0.00 H new ATOM 0 HA ASN A 1 -0.408 -0.402 12.369 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -1.587 -3.108 11.639 1.00 0.00 H new ATOM 0 HB3 ASN A 1 0.105 -2.677 11.790 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -0.170 -2.507 15.513 1.00 0.00 H new ATOM 0 HD22 ASN A 1 0.465 -1.509 14.201 1.00 0.00 H new ATOM 14 N CYS A 2 -0.525 -0.307 9.838 1.00 0.00 N ATOM 15 CA CYS A 2 -0.680 0.020 8.429 1.00 0.00 C ATOM 16 C CYS A 2 -0.016 -1.038 7.555 1.00 0.00 C ATOM 17 O CYS A 2 -0.379 -2.214 7.604 1.00 0.00 O ATOM 18 CB CYS A 2 -0.062 1.387 8.154 1.00 0.00 C ATOM 19 SG CYS A 2 1.635 1.431 8.785 1.00 0.00 S ATOM 0 H CYS A 2 0.426 -0.202 10.193 1.00 0.00 H new ATOM 0 HA CYS A 2 -1.743 0.045 8.188 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -0.067 1.590 7.083 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.657 2.167 8.629 1.00 0.00 H new ATOM 24 N ALA A 3 0.956 -0.614 6.756 1.00 0.00 N ATOM 25 CA ALA A 3 1.663 -1.535 5.874 1.00 0.00 C ATOM 26 C ALA A 3 3.092 -1.078 5.651 1.00 0.00 C ATOM 27 O ALA A 3 3.397 0.110 5.739 1.00 0.00 O ATOM 28 CB ALA A 3 0.973 -1.609 4.513 1.00 0.00 C ATOM 0 H ALA A 3 1.271 0.355 6.700 1.00 0.00 H new ATOM 0 HA ALA A 3 1.657 -2.514 6.353 1.00 0.00 H new ATOM 0 HB1 ALA A 3 1.514 -2.301 3.868 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -0.051 -1.959 4.643 1.00 0.00 H new ATOM 0 HB3 ALA A 3 0.963 -0.619 4.056 1.00 0.00 H new ATOM 34 N LYS A 4 3.957 -2.031 5.337 1.00 0.00 N ATOM 35 CA LYS A 4 5.348 -1.728 5.073 1.00 0.00 C ATOM 36 C LYS A 4 5.664 -1.997 3.611 1.00 0.00 C ATOM 37 O LYS A 4 5.130 -2.937 3.021 1.00 0.00 O ATOM 38 CB LYS A 4 6.246 -2.577 5.959 1.00 0.00 C ATOM 39 CG LYS A 4 5.922 -2.276 7.419 1.00 0.00 C ATOM 40 CD LYS A 4 7.007 -2.877 8.304 1.00 0.00 C ATOM 41 CE LYS A 4 6.709 -2.568 9.773 1.00 0.00 C ATOM 42 NZ LYS A 4 5.506 -3.333 10.212 1.00 0.00 N ATOM 0 H LYS A 4 3.716 -3.019 5.260 1.00 0.00 H new ATOM 0 HA LYS A 4 5.529 -0.676 5.292 1.00 0.00 H new ATOM 0 HB2 LYS A 4 6.092 -3.635 5.749 1.00 0.00 H new ATOM 0 HB3 LYS A 4 7.294 -2.360 5.752 1.00 0.00 H new ATOM 0 HG2 LYS A 4 5.862 -1.199 7.577 1.00 0.00 H new ATOM 0 HG3 LYS A 4 4.949 -2.692 7.682 1.00 0.00 H new ATOM 0 HD2 LYS A 4 7.056 -3.955 8.153 1.00 0.00 H new ATOM 0 HD3 LYS A 4 7.980 -2.471 8.028 1.00 0.00 H new ATOM 0 HE2 LYS A 4 7.566 -2.833 10.392 1.00 0.00 H new ATOM 0 HE3 LYS A 4 6.540 -1.499 9.903 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 5.442 -3.314 11.250 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 4.652 -2.901 9.804 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 5.584 -4.318 9.888 1.00 0.00 H new ATOM 56 N GLU A 5 6.517 -1.161 3.032 1.00 0.00 N ATOM 57 CA GLU A 5 6.887 -1.297 1.635 1.00 0.00 C ATOM 58 C GLU A 5 6.942 -2.768 1.236 1.00 0.00 C ATOM 59 O GLU A 5 7.714 -3.547 1.798 1.00 0.00 O ATOM 60 CB GLU A 5 8.253 -0.642 1.406 1.00 0.00 C ATOM 61 CG GLU A 5 8.585 -0.657 -0.083 1.00 0.00 C ATOM 62 CD GLU A 5 9.942 0.000 -0.332 1.00 0.00 C ATOM 63 OE1 GLU A 5 10.564 0.413 0.633 1.00 0.00 O ATOM 64 OE2 GLU A 5 10.337 0.080 -1.483 1.00 0.00 O ATOM 0 H GLU A 5 6.965 -0.381 3.513 1.00 0.00 H new ATOM 0 HA GLU A 5 6.136 -0.802 1.019 1.00 0.00 H new ATOM 0 HB2 GLU A 5 8.243 0.383 1.776 1.00 0.00 H new ATOM 0 HB3 GLU A 5 9.022 -1.175 1.966 1.00 0.00 H new ATOM 0 HG2 GLU A 5 8.598 -1.684 -0.449 1.00 0.00 H new ATOM 0 HG3 GLU A 5 7.811 -0.130 -0.640 1.00 0.00 H new ATOM 71 N GLY A 6 6.107 -3.139 0.270 1.00 0.00 N ATOM 72 CA GLY A 6 6.050 -4.523 -0.195 1.00 0.00 C ATOM 73 C GLY A 6 4.751 -5.199 0.242 1.00 0.00 C ATOM 74 O GLY A 6 4.494 -6.350 -0.109 1.00 0.00 O ATOM 0 H GLY A 6 5.464 -2.506 -0.204 1.00 0.00 H new ATOM 0 HA2 GLY A 6 6.128 -4.548 -1.282 1.00 0.00 H new ATOM 0 HA3 GLY A 6 6.902 -5.077 0.199 1.00 0.00 H new ATOM 78 N GLU A 7 3.933 -4.473 0.996 1.00 0.00 N ATOM 79 CA GLU A 7 2.664 -5.000 1.463 1.00 0.00 C ATOM 80 C GLU A 7 1.537 -4.622 0.505 1.00 0.00 C ATOM 81 O GLU A 7 1.617 -3.610 -0.194 1.00 0.00 O ATOM 82 CB GLU A 7 2.368 -4.440 2.849 1.00 0.00 C ATOM 83 CG GLU A 7 2.891 -5.412 3.897 1.00 0.00 C ATOM 84 CD GLU A 7 4.340 -5.774 3.595 1.00 0.00 C ATOM 85 OE1 GLU A 7 4.549 -6.748 2.891 1.00 0.00 O ATOM 86 OE2 GLU A 7 5.218 -5.076 4.073 1.00 0.00 O ATOM 0 H GLU A 7 4.130 -3.518 1.295 1.00 0.00 H new ATOM 0 HA GLU A 7 2.728 -6.087 1.507 1.00 0.00 H new ATOM 0 HB2 GLU A 7 2.840 -3.465 2.970 1.00 0.00 H new ATOM 0 HB3 GLU A 7 1.295 -4.292 2.974 1.00 0.00 H new ATOM 0 HG2 GLU A 7 2.818 -4.965 4.888 1.00 0.00 H new ATOM 0 HG3 GLU A 7 2.277 -6.313 3.908 1.00 0.00 H new ATOM 93 N VAL A 8 0.489 -5.438 0.476 1.00 0.00 N ATOM 94 CA VAL A 8 -0.653 -5.178 -0.396 1.00 0.00 C ATOM 95 C VAL A 8 -1.564 -4.123 0.218 1.00 0.00 C ATOM 96 O VAL A 8 -1.731 -4.076 1.437 1.00 0.00 O ATOM 97 CB VAL A 8 -1.444 -6.469 -0.615 1.00 0.00 C ATOM 98 CG1 VAL A 8 -1.436 -7.293 0.672 1.00 0.00 C ATOM 99 CG2 VAL A 8 -2.893 -6.135 -0.983 1.00 0.00 C ATOM 0 H VAL A 8 0.406 -6.282 1.043 1.00 0.00 H new ATOM 0 HA VAL A 8 -0.281 -4.811 -1.353 1.00 0.00 H new ATOM 0 HB VAL A 8 -0.984 -7.037 -1.424 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -1.999 -8.213 0.518 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -0.408 -7.537 0.941 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -1.895 -6.717 1.476 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -3.451 -7.058 -1.138 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -3.351 -5.565 -0.175 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -2.909 -5.544 -1.899 1.00 0.00 H new ATOM 109 N CYS A 9 -2.155 -3.280 -0.629 1.00 0.00 N ATOM 110 CA CYS A 9 -3.050 -2.233 -0.137 1.00 0.00 C ATOM 111 C CYS A 9 -4.398 -2.301 -0.844 1.00 0.00 C ATOM 112 O CYS A 9 -4.545 -2.978 -1.856 1.00 0.00 O ATOM 113 CB CYS A 9 -2.439 -0.860 -0.400 1.00 0.00 C ATOM 114 SG CYS A 9 -2.679 -0.435 -2.142 1.00 0.00 S ATOM 0 H CYS A 9 -2.034 -3.300 -1.642 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.190 -2.386 0.933 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.907 -0.111 0.239 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.376 -0.867 -0.157 1.00 0.00 H new ATOM 119 N GLY A 10 -5.380 -1.601 -0.296 1.00 0.00 N ATOM 120 CA GLY A 10 -6.706 -1.575 -0.888 1.00 0.00 C ATOM 121 C GLY A 10 -7.481 -2.814 -0.504 1.00 0.00 C ATOM 122 O GLY A 10 -8.679 -2.918 -0.768 1.00 0.00 O ATOM 0 H GLY A 10 -5.283 -1.046 0.554 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -7.242 -0.686 -0.555 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -6.625 -1.511 -1.973 1.00 0.00 H new ATOM 126 N TRP A 11 -6.789 -3.756 0.116 1.00 0.00 N ATOM 127 CA TRP A 11 -7.426 -4.979 0.523 1.00 0.00 C ATOM 128 C TRP A 11 -6.844 -5.485 1.832 1.00 0.00 C ATOM 129 O TRP A 11 -7.314 -6.470 2.399 1.00 0.00 O ATOM 130 CB TRP A 11 -7.257 -6.031 -0.559 1.00 0.00 C ATOM 131 CG TRP A 11 -7.554 -5.423 -1.888 1.00 0.00 C ATOM 132 CD1 TRP A 11 -6.644 -5.186 -2.854 1.00 0.00 C ATOM 133 CD2 TRP A 11 -8.829 -4.965 -2.400 1.00 0.00 C ATOM 134 NE1 TRP A 11 -7.289 -4.634 -3.949 1.00 0.00 N ATOM 135 CE2 TRP A 11 -8.643 -4.477 -3.713 1.00 0.00 C ATOM 136 CE3 TRP A 11 -10.116 -4.940 -1.855 1.00 0.00 C ATOM 137 CZ2 TRP A 11 -9.709 -3.977 -4.462 1.00 0.00 C ATOM 138 CZ3 TRP A 11 -11.197 -4.436 -2.602 1.00 0.00 C ATOM 139 CH2 TRP A 11 -10.991 -3.957 -3.907 1.00 0.00 C ATOM 0 H TRP A 11 -5.797 -3.691 0.343 1.00 0.00 H new ATOM 0 HA TRP A 11 -8.487 -4.781 0.675 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -6.240 -6.424 -0.545 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -7.926 -6.871 -0.373 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -5.586 -5.392 -2.786 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -6.824 -4.376 -4.819 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -10.282 -5.310 -0.854 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -9.544 -3.608 -5.464 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -12.187 -4.417 -2.171 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -11.822 -3.574 -4.480 1.00 0.00 H new ATOM 150 N GLY A 12 -5.813 -4.800 2.302 1.00 0.00 N ATOM 151 CA GLY A 12 -5.161 -5.182 3.546 1.00 0.00 C ATOM 152 C GLY A 12 -4.616 -3.957 4.269 1.00 0.00 C ATOM 153 O GLY A 12 -4.530 -3.939 5.497 1.00 0.00 O ATOM 0 H GLY A 12 -5.411 -3.982 1.845 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.870 -5.703 4.189 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -4.349 -5.878 3.337 1.00 0.00 H new ATOM 157 N SER A 13 -4.244 -2.935 3.502 1.00 0.00 N ATOM 158 CA SER A 13 -3.705 -1.719 4.092 1.00 0.00 C ATOM 159 C SER A 13 -3.923 -0.524 3.170 1.00 0.00 C ATOM 160 O SER A 13 -4.602 -0.629 2.149 1.00 0.00 O ATOM 161 CB SER A 13 -2.212 -1.894 4.362 1.00 0.00 C ATOM 162 OG SER A 13 -1.815 -1.007 5.400 1.00 0.00 O ATOM 0 H SER A 13 -4.306 -2.926 2.484 1.00 0.00 H new ATOM 0 HA SER A 13 -4.228 -1.531 5.030 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.001 -2.924 4.648 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.641 -1.691 3.456 1.00 0.00 H new ATOM 0 HG SER A 13 -2.323 -1.208 6.214 1.00 0.00 H new ATOM 168 N LYS A 14 -3.342 0.615 3.540 1.00 0.00 N ATOM 169 CA LYS A 14 -3.479 1.826 2.744 1.00 0.00 C ATOM 170 C LYS A 14 -2.278 2.743 2.945 1.00 0.00 C ATOM 171 O LYS A 14 -2.424 3.962 3.021 1.00 0.00 O ATOM 172 CB LYS A 14 -4.764 2.559 3.128 1.00 0.00 C ATOM 173 CG LYS A 14 -4.727 2.921 4.614 1.00 0.00 C ATOM 174 CD LYS A 14 -6.021 3.639 4.993 1.00 0.00 C ATOM 175 CE LYS A 14 -5.986 4.000 6.477 1.00 0.00 C ATOM 176 NZ LYS A 14 -7.243 4.710 6.845 1.00 0.00 N ATOM 0 H LYS A 14 -2.776 0.722 4.381 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.526 1.544 1.692 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.873 3.462 2.527 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -5.629 1.930 2.918 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.608 2.020 5.216 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.869 3.560 4.823 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -6.139 4.540 4.391 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -6.879 3.000 4.783 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -5.875 3.098 7.079 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -5.123 4.632 6.688 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -7.220 4.956 7.855 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -7.330 5.578 6.279 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -8.058 4.092 6.658 1.00 0.00 H new ATOM 190 N CYS A 15 -1.090 2.146 3.030 1.00 0.00 N ATOM 191 CA CYS A 15 0.133 2.913 3.222 1.00 0.00 C ATOM 192 C CYS A 15 0.052 3.764 4.482 1.00 0.00 C ATOM 193 O CYS A 15 -0.787 4.658 4.583 1.00 0.00 O ATOM 194 CB CYS A 15 0.381 3.827 2.025 1.00 0.00 C ATOM 195 SG CYS A 15 1.179 2.913 0.684 1.00 0.00 S ATOM 0 H CYS A 15 -0.952 1.137 2.969 1.00 0.00 H new ATOM 0 HA CYS A 15 0.954 2.203 3.322 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.564 4.244 1.677 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.009 4.666 2.325 1.00 0.00 H new ATOM 200 N CYS A 16 0.931 3.484 5.438 1.00 0.00 N ATOM 201 CA CYS A 16 0.952 4.235 6.686 1.00 0.00 C ATOM 202 C CYS A 16 0.721 5.718 6.429 1.00 0.00 C ATOM 203 O CYS A 16 -0.232 6.301 6.943 1.00 0.00 O ATOM 204 CB CYS A 16 2.297 4.037 7.393 1.00 0.00 C ATOM 205 SG CYS A 16 2.011 3.396 9.063 1.00 0.00 S ATOM 0 H CYS A 16 1.634 2.747 5.373 1.00 0.00 H new ATOM 0 HA CYS A 16 0.149 3.864 7.323 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.919 3.344 6.827 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.837 4.983 7.442 1.00 0.00 H new ATOM 210 N HIS A 17 1.588 6.326 5.632 1.00 0.00 N ATOM 211 CA HIS A 17 1.452 7.744 5.320 1.00 0.00 C ATOM 212 C HIS A 17 2.624 8.214 4.483 1.00 0.00 C ATOM 213 O HIS A 17 2.530 9.199 3.751 1.00 0.00 O ATOM 214 CB HIS A 17 1.396 8.571 6.609 1.00 0.00 C ATOM 215 CG HIS A 17 0.059 9.245 6.718 1.00 0.00 C ATOM 216 ND1 HIS A 17 -0.760 9.094 7.827 1.00 0.00 N ATOM 217 CD2 HIS A 17 -0.618 10.079 5.864 1.00 0.00 C ATOM 218 CE1 HIS A 17 -1.874 9.820 7.611 1.00 0.00 C ATOM 219 NE2 HIS A 17 -1.838 10.442 6.429 1.00 0.00 N ATOM 0 H HIS A 17 2.386 5.867 5.193 1.00 0.00 H new ATOM 0 HA HIS A 17 0.527 7.880 4.760 1.00 0.00 H new ATOM 0 HB2 HIS A 17 1.562 7.928 7.473 1.00 0.00 H new ATOM 0 HB3 HIS A 17 2.191 9.316 6.610 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -0.259 10.405 4.899 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -2.696 9.891 8.308 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -2.550 11.051 6.027 1.00 0.00 H new ATOM 227 N GLY A 18 3.726 7.501 4.606 1.00 0.00 N ATOM 228 CA GLY A 18 4.937 7.840 3.864 1.00 0.00 C ATOM 229 C GLY A 18 5.049 7.002 2.600 1.00 0.00 C ATOM 230 O GLY A 18 6.046 7.076 1.879 1.00 0.00 O ATOM 0 H GLY A 18 3.814 6.684 5.210 1.00 0.00 H new ATOM 0 HA2 GLY A 18 4.925 8.898 3.604 1.00 0.00 H new ATOM 0 HA3 GLY A 18 5.812 7.676 4.493 1.00 0.00 H new ATOM 234 N LEU A 19 4.027 6.196 2.347 1.00 0.00 N ATOM 235 CA LEU A 19 4.009 5.332 1.184 1.00 0.00 C ATOM 236 C LEU A 19 2.808 5.654 0.297 1.00 0.00 C ATOM 237 O LEU A 19 1.786 6.148 0.773 1.00 0.00 O ATOM 238 CB LEU A 19 3.950 3.873 1.645 1.00 0.00 C ATOM 239 CG LEU A 19 5.273 3.462 2.303 1.00 0.00 C ATOM 240 CD1 LEU A 19 5.053 2.182 3.106 1.00 0.00 C ATOM 241 CD2 LEU A 19 6.336 3.184 1.233 1.00 0.00 C ATOM 0 H LEU A 19 3.198 6.125 2.937 1.00 0.00 H new ATOM 0 HA LEU A 19 4.915 5.495 0.601 1.00 0.00 H new ATOM 0 HB2 LEU A 19 3.130 3.742 2.351 1.00 0.00 H new ATOM 0 HB3 LEU A 19 3.744 3.225 0.793 1.00 0.00 H new ATOM 0 HG LEU A 19 5.611 4.271 2.950 1.00 0.00 H new ATOM 0 HD11 LEU A 19 5.989 1.883 3.577 1.00 0.00 H new ATOM 0 HD12 LEU A 19 4.300 2.359 3.874 1.00 0.00 H new ATOM 0 HD13 LEU A 19 4.712 1.389 2.440 1.00 0.00 H new ATOM 0 HD21 LEU A 19 7.270 2.893 1.715 1.00 0.00 H new ATOM 0 HD22 LEU A 19 5.996 2.377 0.584 1.00 0.00 H new ATOM 0 HD23 LEU A 19 6.499 4.084 0.639 1.00 0.00 H new ATOM 253 N ASP A 20 2.945 5.375 -0.992 1.00 0.00 N ATOM 254 CA ASP A 20 1.876 5.627 -1.951 1.00 0.00 C ATOM 255 C ASP A 20 1.533 4.340 -2.694 1.00 0.00 C ATOM 256 O ASP A 20 2.417 3.704 -3.272 1.00 0.00 O ATOM 257 CB ASP A 20 2.321 6.696 -2.950 1.00 0.00 C ATOM 258 CG ASP A 20 2.363 8.060 -2.271 1.00 0.00 C ATOM 259 OD1 ASP A 20 1.854 8.169 -1.166 1.00 0.00 O ATOM 260 OD2 ASP A 20 2.899 8.979 -2.867 1.00 0.00 O ATOM 0 H ASP A 20 3.789 4.973 -1.400 1.00 0.00 H new ATOM 0 HA ASP A 20 0.993 5.978 -1.418 1.00 0.00 H new ATOM 0 HB2 ASP A 20 3.306 6.448 -3.346 1.00 0.00 H new ATOM 0 HB3 ASP A 20 1.634 6.723 -3.796 1.00 0.00 H new ATOM 265 N CYS A 21 0.256 3.960 -2.675 1.00 0.00 N ATOM 266 CA CYS A 21 -0.173 2.744 -3.349 1.00 0.00 C ATOM 267 C CYS A 21 -1.367 3.034 -4.262 1.00 0.00 C ATOM 268 O CYS A 21 -2.315 3.706 -3.853 1.00 0.00 O ATOM 269 CB CYS A 21 -0.574 1.692 -2.314 1.00 0.00 C ATOM 270 SG CYS A 21 -2.371 1.556 -2.230 1.00 0.00 S ATOM 0 H CYS A 21 -0.490 4.473 -2.204 1.00 0.00 H new ATOM 0 HA CYS A 21 0.655 2.370 -3.951 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.141 0.727 -2.578 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.176 1.963 -1.336 1.00 0.00 H new ATOM 275 N PRO A 22 -1.349 2.541 -5.474 1.00 0.00 N ATOM 276 CA PRO A 22 -2.464 2.750 -6.443 1.00 0.00 C ATOM 277 C PRO A 22 -3.697 1.926 -6.093 1.00 0.00 C ATOM 278 O PRO A 22 -3.608 0.926 -5.379 1.00 0.00 O ATOM 279 CB PRO A 22 -1.860 2.307 -7.775 1.00 0.00 C ATOM 280 CG PRO A 22 -0.810 1.310 -7.408 1.00 0.00 C ATOM 281 CD PRO A 22 -0.265 1.734 -6.063 1.00 0.00 C ATOM 0 HA PRO A 22 -2.818 3.781 -6.451 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -2.616 1.864 -8.424 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -1.432 3.151 -8.315 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -1.230 0.306 -7.357 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -0.019 1.287 -8.157 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -0.026 0.872 -5.440 1.00 0.00 H new ATOM 0 HD3 PRO A 22 0.651 2.314 -6.169 1.00 0.00 H new ATOM 289 N LEU A 23 -4.847 2.356 -6.595 1.00 0.00 N ATOM 290 CA LEU A 23 -6.093 1.657 -6.324 1.00 0.00 C ATOM 291 C LEU A 23 -6.450 0.730 -7.485 1.00 0.00 C ATOM 292 O LEU A 23 -7.025 1.157 -8.485 1.00 0.00 O ATOM 293 CB LEU A 23 -7.213 2.674 -6.105 1.00 0.00 C ATOM 294 CG LEU A 23 -7.401 2.942 -4.605 1.00 0.00 C ATOM 295 CD1 LEU A 23 -6.056 3.239 -3.933 1.00 0.00 C ATOM 296 CD2 LEU A 23 -8.311 4.155 -4.438 1.00 0.00 C ATOM 0 H LEU A 23 -4.942 3.180 -7.188 1.00 0.00 H new ATOM 0 HA LEU A 23 -5.970 1.053 -5.425 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -6.975 3.604 -6.621 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -8.143 2.300 -6.534 1.00 0.00 H new ATOM 0 HG LEU A 23 -7.839 2.059 -4.140 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -6.213 3.426 -2.871 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -5.391 2.384 -4.056 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -5.606 4.119 -4.393 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -8.455 4.359 -3.377 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -7.853 5.022 -4.915 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -9.276 3.953 -4.902 1.00 0.00 H new ATOM 308 N ALA A 24 -6.095 -0.541 -7.333 1.00 0.00 N ATOM 309 CA ALA A 24 -6.367 -1.538 -8.357 1.00 0.00 C ATOM 310 C ALA A 24 -6.972 -2.792 -7.728 1.00 0.00 C ATOM 311 O ALA A 24 -7.903 -2.708 -6.929 1.00 0.00 O ATOM 312 CB ALA A 24 -5.070 -1.903 -9.087 1.00 0.00 C ATOM 0 H ALA A 24 -5.617 -0.904 -6.508 1.00 0.00 H new ATOM 0 HA ALA A 24 -7.078 -1.121 -9.070 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -5.281 -2.650 -9.852 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -4.653 -1.012 -9.555 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -4.352 -2.308 -8.373 1.00 0.00 H new ATOM 318 N PHE A 25 -6.432 -3.951 -8.093 1.00 0.00 N ATOM 319 CA PHE A 25 -6.921 -5.219 -7.563 1.00 0.00 C ATOM 320 C PHE A 25 -5.899 -5.812 -6.601 1.00 0.00 C ATOM 321 O PHE A 25 -6.251 -6.314 -5.533 1.00 0.00 O ATOM 322 CB PHE A 25 -7.157 -6.193 -8.710 1.00 0.00 C ATOM 323 CG PHE A 25 -7.576 -5.428 -9.942 1.00 0.00 C ATOM 324 CD1 PHE A 25 -6.622 -5.113 -10.915 1.00 0.00 C ATOM 325 CD2 PHE A 25 -8.911 -5.039 -10.117 1.00 0.00 C ATOM 326 CE1 PHE A 25 -6.997 -4.407 -12.062 1.00 0.00 C ATOM 327 CE2 PHE A 25 -9.286 -4.333 -11.268 1.00 0.00 C ATOM 328 CZ PHE A 25 -8.329 -4.017 -12.240 1.00 0.00 C ATOM 0 H PHE A 25 -5.658 -4.038 -8.752 1.00 0.00 H new ATOM 0 HA PHE A 25 -7.856 -5.044 -7.030 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -6.248 -6.760 -8.913 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -7.928 -6.913 -8.437 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -5.594 -5.416 -10.780 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -9.649 -5.283 -9.367 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -6.258 -4.163 -12.811 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -10.314 -4.032 -11.405 1.00 0.00 H new ATOM 0 HZ PHE A 25 -8.619 -3.473 -13.127 1.00 0.00 H new ATOM 338 N ILE A 26 -4.628 -5.734 -6.987 1.00 0.00 N ATOM 339 CA ILE A 26 -3.547 -6.244 -6.146 1.00 0.00 C ATOM 340 C ILE A 26 -2.427 -5.209 -6.025 1.00 0.00 C ATOM 341 O ILE A 26 -1.254 -5.513 -6.230 1.00 0.00 O ATOM 342 CB ILE A 26 -2.991 -7.557 -6.718 1.00 0.00 C ATOM 343 CG1 ILE A 26 -3.054 -7.545 -8.252 1.00 0.00 C ATOM 344 CG2 ILE A 26 -3.822 -8.727 -6.192 1.00 0.00 C ATOM 345 CD1 ILE A 26 -2.248 -6.369 -8.818 1.00 0.00 C ATOM 0 H ILE A 26 -4.322 -5.326 -7.870 1.00 0.00 H new ATOM 0 HA ILE A 26 -3.952 -6.439 -5.153 1.00 0.00 H new ATOM 0 HB ILE A 26 -1.952 -7.663 -6.408 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -2.662 -8.483 -8.644 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -4.092 -7.472 -8.578 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -3.431 -9.661 -6.595 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -3.768 -8.751 -5.104 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -4.860 -8.604 -6.502 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -2.306 -6.379 -9.906 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -2.658 -5.432 -8.441 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -1.207 -6.459 -8.509 1.00 0.00 H new ATOM 357 N PRO A 27 -2.769 -3.992 -5.691 1.00 0.00 N ATOM 358 CA PRO A 27 -1.772 -2.893 -5.540 1.00 0.00 C ATOM 359 C PRO A 27 -0.879 -3.078 -4.310 1.00 0.00 C ATOM 360 O PRO A 27 -1.266 -3.716 -3.331 1.00 0.00 O ATOM 361 CB PRO A 27 -2.630 -1.639 -5.414 1.00 0.00 C ATOM 362 CG PRO A 27 -3.929 -2.117 -4.868 1.00 0.00 C ATOM 363 CD PRO A 27 -4.138 -3.518 -5.431 1.00 0.00 C ATOM 0 HA PRO A 27 -1.078 -2.855 -6.380 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -2.167 -0.909 -4.750 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -2.763 -1.152 -6.380 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -3.910 -2.134 -3.778 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -4.742 -1.454 -5.162 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -4.658 -4.162 -4.722 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -4.736 -3.499 -6.342 1.00 0.00 H new ATOM 371 N TYR A 28 0.324 -2.516 -4.385 1.00 0.00 N ATOM 372 CA TYR A 28 1.295 -2.613 -3.300 1.00 0.00 C ATOM 373 C TYR A 28 1.705 -1.232 -2.810 1.00 0.00 C ATOM 374 O TYR A 28 1.724 -0.270 -3.577 1.00 0.00 O ATOM 375 CB TYR A 28 2.528 -3.377 -3.781 1.00 0.00 C ATOM 376 CG TYR A 28 2.278 -4.859 -3.650 1.00 0.00 C ATOM 377 CD1 TYR A 28 1.311 -5.478 -4.446 1.00 0.00 C ATOM 378 CD2 TYR A 28 3.011 -5.611 -2.729 1.00 0.00 C ATOM 379 CE1 TYR A 28 1.076 -6.851 -4.319 1.00 0.00 C ATOM 380 CE2 TYR A 28 2.781 -6.982 -2.599 1.00 0.00 C ATOM 381 CZ TYR A 28 1.811 -7.605 -3.394 1.00 0.00 C ATOM 382 OH TYR A 28 1.579 -8.959 -3.269 1.00 0.00 O ATOM 0 H TYR A 28 0.651 -1.985 -5.192 1.00 0.00 H new ATOM 0 HA TYR A 28 0.832 -3.147 -2.470 1.00 0.00 H new ATOM 0 HB2 TYR A 28 2.745 -3.123 -4.819 1.00 0.00 H new ATOM 0 HB3 TYR A 28 3.400 -3.090 -3.193 1.00 0.00 H new ATOM 0 HD1 TYR A 28 0.745 -4.897 -5.159 1.00 0.00 H new ATOM 0 HD2 TYR A 28 3.758 -5.130 -2.115 1.00 0.00 H new ATOM 0 HE1 TYR A 28 0.328 -7.330 -4.934 1.00 0.00 H new ATOM 0 HE2 TYR A 28 3.350 -7.561 -1.887 1.00 0.00 H new ATOM 0 HH TYR A 28 2.174 -9.331 -2.585 1.00 0.00 H new ATOM 392 N CYS A 29 2.038 -1.145 -1.527 1.00 0.00 N ATOM 393 CA CYS A 29 2.455 0.117 -0.941 1.00 0.00 C ATOM 394 C CYS A 29 3.926 0.381 -1.226 1.00 0.00 C ATOM 395 O CYS A 29 4.796 -0.395 -0.819 1.00 0.00 O ATOM 396 CB CYS A 29 2.223 0.090 0.569 1.00 0.00 C ATOM 397 SG CYS A 29 0.694 0.972 0.972 1.00 0.00 S ATOM 0 H CYS A 29 2.027 -1.932 -0.878 1.00 0.00 H new ATOM 0 HA CYS A 29 1.863 0.916 -1.387 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.162 -0.941 0.918 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.066 0.551 1.084 1.00 0.00 H new ATOM 402 N GLU A 30 4.197 1.477 -1.922 1.00 0.00 N ATOM 403 CA GLU A 30 5.572 1.837 -2.248 1.00 0.00 C ATOM 404 C GLU A 30 5.770 3.344 -2.123 1.00 0.00 C ATOM 405 O GLU A 30 4.835 4.122 -2.308 1.00 0.00 O ATOM 406 CB GLU A 30 5.901 1.392 -3.673 1.00 0.00 C ATOM 407 CG GLU A 30 4.969 2.106 -4.651 1.00 0.00 C ATOM 408 CD GLU A 30 5.096 1.486 -6.038 1.00 0.00 C ATOM 409 OE1 GLU A 30 4.788 0.313 -6.172 1.00 0.00 O ATOM 410 OE2 GLU A 30 5.497 2.195 -6.946 1.00 0.00 O ATOM 0 H GLU A 30 3.492 2.127 -2.269 1.00 0.00 H new ATOM 0 HA GLU A 30 6.240 1.334 -1.548 1.00 0.00 H new ATOM 0 HB2 GLU A 30 6.940 1.623 -3.908 1.00 0.00 H new ATOM 0 HB3 GLU A 30 5.786 0.312 -3.765 1.00 0.00 H new ATOM 0 HG2 GLU A 30 3.938 2.033 -4.304 1.00 0.00 H new ATOM 0 HG3 GLU A 30 5.216 3.167 -4.694 1.00 0.00 H new ATOM 417 N LYS A 31 6.993 3.748 -1.801 1.00 0.00 N ATOM 418 CA LYS A 31 7.305 5.164 -1.647 1.00 0.00 C ATOM 419 C LYS A 31 7.120 5.898 -2.970 1.00 0.00 C ATOM 420 O LYS A 31 7.231 5.305 -4.043 1.00 0.00 O ATOM 421 CB LYS A 31 8.748 5.327 -1.162 1.00 0.00 C ATOM 422 CG LYS A 31 9.703 5.192 -2.351 1.00 0.00 C ATOM 423 CD LYS A 31 11.123 4.896 -1.856 1.00 0.00 C ATOM 424 CE LYS A 31 11.671 6.099 -1.084 1.00 0.00 C ATOM 425 NZ LYS A 31 13.112 5.872 -0.774 1.00 0.00 N ATOM 0 H LYS A 31 7.781 3.120 -1.642 1.00 0.00 H new ATOM 0 HA LYS A 31 6.625 5.593 -0.911 1.00 0.00 H new ATOM 0 HB2 LYS A 31 8.876 6.300 -0.687 1.00 0.00 H new ATOM 0 HB3 LYS A 31 8.978 4.573 -0.410 1.00 0.00 H new ATOM 0 HG2 LYS A 31 9.365 4.392 -3.010 1.00 0.00 H new ATOM 0 HG3 LYS A 31 9.698 6.111 -2.937 1.00 0.00 H new ATOM 0 HD2 LYS A 31 11.117 4.014 -1.215 1.00 0.00 H new ATOM 0 HD3 LYS A 31 11.772 4.670 -2.702 1.00 0.00 H new ATOM 0 HE2 LYS A 31 11.553 7.008 -1.674 1.00 0.00 H new ATOM 0 HE3 LYS A 31 11.107 6.241 -0.162 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 13.487 6.688 -0.249 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 13.212 5.013 -0.196 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 13.644 5.756 -1.660 1.00 0.00 H new ATOM 439 N TYR A 32 6.828 7.192 -2.887 1.00 0.00 N ATOM 440 CA TYR A 32 6.619 7.997 -4.083 1.00 0.00 C ATOM 441 C TYR A 32 7.923 8.156 -4.860 1.00 0.00 C ATOM 442 O TYR A 32 8.963 8.475 -4.283 1.00 0.00 O ATOM 443 CB TYR A 32 6.084 9.375 -3.693 1.00 0.00 C ATOM 444 CG TYR A 32 5.704 10.133 -4.940 1.00 0.00 C ATOM 445 CD1 TYR A 32 4.505 9.826 -5.591 1.00 0.00 C ATOM 446 CD2 TYR A 32 6.541 11.137 -5.441 1.00 0.00 C ATOM 447 CE1 TYR A 32 4.140 10.524 -6.750 1.00 0.00 C ATOM 448 CE2 TYR A 32 6.176 11.835 -6.599 1.00 0.00 C ATOM 449 CZ TYR A 32 4.976 11.527 -7.253 1.00 0.00 C ATOM 450 OH TYR A 32 4.614 12.215 -8.393 1.00 0.00 O ATOM 0 H TYR A 32 6.731 7.702 -2.009 1.00 0.00 H new ATOM 0 HA TYR A 32 5.893 7.490 -4.718 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.218 9.270 -3.039 1.00 0.00 H new ATOM 0 HB3 TYR A 32 6.840 9.927 -3.134 1.00 0.00 H new ATOM 0 HD1 TYR A 32 3.861 9.052 -5.201 1.00 0.00 H new ATOM 0 HD2 TYR A 32 7.466 11.373 -4.936 1.00 0.00 H new ATOM 0 HE1 TYR A 32 3.215 10.288 -7.254 1.00 0.00 H new ATOM 0 HE2 TYR A 32 6.819 12.610 -6.988 1.00 0.00 H new ATOM 0 HH TYR A 32 5.303 12.878 -8.608 1.00 0.00 H new ATOM 460 N ARG A 33 7.859 7.935 -6.169 1.00 0.00 N ATOM 461 CA ARG A 33 9.041 8.059 -7.014 1.00 0.00 C ATOM 462 C ARG A 33 9.643 9.455 -6.894 1.00 0.00 C ATOM 463 O ARG A 33 10.858 9.560 -6.916 1.00 0.00 O ATOM 464 CB ARG A 33 8.672 7.782 -8.471 1.00 0.00 C ATOM 465 CG ARG A 33 8.363 6.295 -8.646 1.00 0.00 C ATOM 466 CD ARG A 33 7.943 6.026 -10.091 1.00 0.00 C ATOM 467 NE ARG A 33 7.669 4.607 -10.282 1.00 0.00 N ATOM 468 CZ ARG A 33 7.285 4.134 -11.464 1.00 0.00 C ATOM 469 NH1 ARG A 33 7.044 2.859 -11.609 1.00 0.00 N ATOM 470 NH2 ARG A 33 7.150 4.943 -12.478 1.00 0.00 N ATOM 0 H ARG A 33 7.008 7.671 -6.665 1.00 0.00 H new ATOM 0 HA ARG A 33 9.780 7.329 -6.682 1.00 0.00 H new ATOM 0 HB2 ARG A 33 7.807 8.380 -8.758 1.00 0.00 H new ATOM 0 HB3 ARG A 33 9.493 8.073 -9.127 1.00 0.00 H new ATOM 0 HG2 ARG A 33 9.240 5.699 -8.394 1.00 0.00 H new ATOM 0 HG3 ARG A 33 7.568 5.996 -7.964 1.00 0.00 H new ATOM 0 HD2 ARG A 33 7.056 6.611 -10.334 1.00 0.00 H new ATOM 0 HD3 ARG A 33 8.732 6.346 -10.772 1.00 0.00 H new ATOM 0 HE ARG A 33 7.774 3.966 -9.496 1.00 0.00 H new ATOM 0 HH11 ARG A 33 7.150 2.226 -10.816 1.00 0.00 H new ATOM 0 HH12 ARG A 33 6.749 2.496 -12.515 1.00 0.00 H new ATOM 0 HH21 ARG A 33 7.339 5.939 -12.365 1.00 0.00 H new ATOM 0 HH22 ARG A 33 6.855 4.580 -13.384 1.00 0.00 H new TER 484 ARG A 33