USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 241 hydrogens (2 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 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.103) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 SER OG : rot 36:sc= 0.693 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 8.915 8.219 4.289 1.00 0.00 N ATOM 2 CA GLU A 1 7.796 7.390 4.830 1.00 0.00 C ATOM 3 C GLU A 1 7.762 6.019 4.141 1.00 0.00 C ATOM 4 O GLU A 1 7.910 5.915 2.937 1.00 0.00 O ATOM 5 CB GLU A 1 6.519 8.178 4.517 1.00 0.00 C ATOM 6 CG GLU A 1 5.873 8.653 5.823 1.00 0.00 C ATOM 7 CD GLU A 1 6.550 9.943 6.296 1.00 0.00 C ATOM 8 OE1 GLU A 1 7.543 9.844 7.000 1.00 0.00 O ATOM 9 OE2 GLU A 1 6.065 11.006 5.948 1.00 0.00 O ATOM 0 H1 GLU A 1 8.924 9.143 4.766 1.00 0.00 H new ATOM 0 H2 GLU A 1 9.819 7.734 4.457 1.00 0.00 H new ATOM 0 H3 GLU A 1 8.782 8.358 3.267 1.00 0.00 H new ATOM 0 HA GLU A 1 7.908 7.205 5.898 1.00 0.00 H new ATOM 0 HB2 GLU A 1 6.754 9.034 3.884 1.00 0.00 H new ATOM 0 HB3 GLU A 1 5.821 7.552 3.961 1.00 0.00 H new ATOM 0 HG2 GLU A 1 4.807 8.825 5.671 1.00 0.00 H new ATOM 0 HG3 GLU A 1 5.966 7.881 6.587 1.00 0.00 H new ATOM 18 N CYS A 2 7.567 4.970 4.901 1.00 0.00 N ATOM 19 CA CYS A 2 7.520 3.599 4.305 1.00 0.00 C ATOM 20 C CYS A 2 6.461 2.750 5.021 1.00 0.00 C ATOM 21 O CYS A 2 6.491 2.595 6.228 1.00 0.00 O ATOM 22 CB CYS A 2 8.922 3.022 4.530 1.00 0.00 C ATOM 23 SG CYS A 2 8.901 1.230 4.266 1.00 0.00 S ATOM 0 H CYS A 2 7.438 5.004 5.912 1.00 0.00 H new ATOM 0 HA CYS A 2 7.253 3.613 3.248 1.00 0.00 H new ATOM 0 HB2 CYS A 2 9.631 3.491 3.848 1.00 0.00 H new ATOM 0 HB3 CYS A 2 9.258 3.245 5.542 1.00 0.00 H new ATOM 28 N LYS A 3 5.530 2.197 4.283 1.00 0.00 N ATOM 29 CA LYS A 3 4.469 1.353 4.914 1.00 0.00 C ATOM 30 C LYS A 3 4.771 -0.133 4.689 1.00 0.00 C ATOM 31 O LYS A 3 5.532 -0.495 3.811 1.00 0.00 O ATOM 32 CB LYS A 3 3.166 1.747 4.211 1.00 0.00 C ATOM 33 CG LYS A 3 2.529 2.938 4.933 1.00 0.00 C ATOM 34 CD LYS A 3 2.068 3.974 3.903 1.00 0.00 C ATOM 35 CE LYS A 3 0.927 4.813 4.487 1.00 0.00 C ATOM 36 NZ LYS A 3 0.720 5.923 3.513 1.00 0.00 N ATOM 0 H LYS A 3 5.459 2.294 3.270 1.00 0.00 H new ATOM 0 HA LYS A 3 4.410 1.508 5.991 1.00 0.00 H new ATOM 0 HB2 LYS A 3 3.366 2.005 3.171 1.00 0.00 H new ATOM 0 HB3 LYS A 3 2.476 0.903 4.203 1.00 0.00 H new ATOM 0 HG2 LYS A 3 1.682 2.603 5.532 1.00 0.00 H new ATOM 0 HG3 LYS A 3 3.247 3.387 5.620 1.00 0.00 H new ATOM 0 HD2 LYS A 3 2.901 4.620 3.625 1.00 0.00 H new ATOM 0 HD3 LYS A 3 1.735 3.473 2.994 1.00 0.00 H new ATOM 0 HE2 LYS A 3 0.021 4.218 4.605 1.00 0.00 H new ATOM 0 HE3 LYS A 3 1.186 5.198 5.473 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -0.176 6.407 3.724 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 1.505 6.601 3.587 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 0.686 5.536 2.548 1.00 0.00 H new ATOM 50 N GLY A 4 4.179 -0.994 5.478 1.00 0.00 N ATOM 51 CA GLY A 4 4.424 -2.459 5.318 1.00 0.00 C ATOM 52 C GLY A 4 3.164 -3.133 4.768 1.00 0.00 C ATOM 53 O GLY A 4 2.305 -2.489 4.197 1.00 0.00 O ATOM 0 H GLY A 4 3.535 -0.744 6.228 1.00 0.00 H new ATOM 0 HA2 GLY A 4 5.263 -2.626 4.642 1.00 0.00 H new ATOM 0 HA3 GLY A 4 4.695 -2.900 6.277 1.00 0.00 H new ATOM 57 N PHE A 5 3.047 -4.425 4.939 1.00 0.00 N ATOM 58 CA PHE A 5 1.841 -5.147 4.429 1.00 0.00 C ATOM 59 C PHE A 5 0.660 -4.945 5.389 1.00 0.00 C ATOM 60 O PHE A 5 0.814 -4.996 6.595 1.00 0.00 O ATOM 61 CB PHE A 5 2.256 -6.622 4.374 1.00 0.00 C ATOM 62 CG PHE A 5 1.199 -7.427 3.651 1.00 0.00 C ATOM 63 CD1 PHE A 5 0.051 -7.847 4.334 1.00 0.00 C ATOM 64 CD2 PHE A 5 1.371 -7.757 2.301 1.00 0.00 C ATOM 65 CE1 PHE A 5 -0.925 -8.597 3.667 1.00 0.00 C ATOM 66 CE2 PHE A 5 0.394 -8.507 1.634 1.00 0.00 C ATOM 67 CZ PHE A 5 -0.754 -8.926 2.317 1.00 0.00 C ATOM 0 H PHE A 5 3.735 -5.012 5.410 1.00 0.00 H new ATOM 0 HA PHE A 5 1.518 -4.783 3.454 1.00 0.00 H new ATOM 0 HB2 PHE A 5 3.214 -6.721 3.863 1.00 0.00 H new ATOM 0 HB3 PHE A 5 2.392 -7.008 5.384 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -0.081 -7.592 5.375 1.00 0.00 H new ATOM 0 HD2 PHE A 5 2.257 -7.433 1.774 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -1.810 -8.922 4.194 1.00 0.00 H new ATOM 0 HE2 PHE A 5 0.526 -8.762 0.593 1.00 0.00 H new ATOM 0 HZ PHE A 5 -1.508 -9.503 1.802 1.00 0.00 H new ATOM 77 N GLY A 6 -0.515 -4.711 4.857 1.00 0.00 N ATOM 78 CA GLY A 6 -1.711 -4.499 5.727 1.00 0.00 C ATOM 79 C GLY A 6 -1.640 -3.117 6.392 1.00 0.00 C ATOM 80 O GLY A 6 -2.178 -2.914 7.464 1.00 0.00 O ATOM 0 H GLY A 6 -0.696 -4.658 3.855 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -2.621 -4.579 5.133 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -1.758 -5.276 6.490 1.00 0.00 H new ATOM 84 N LYS A 7 -0.984 -2.167 5.767 1.00 0.00 N ATOM 85 CA LYS A 7 -0.883 -0.802 6.365 1.00 0.00 C ATOM 86 C LYS A 7 -1.762 0.182 5.588 1.00 0.00 C ATOM 87 O LYS A 7 -1.523 0.452 4.426 1.00 0.00 O ATOM 88 CB LYS A 7 0.594 -0.422 6.238 1.00 0.00 C ATOM 89 CG LYS A 7 0.967 0.558 7.351 1.00 0.00 C ATOM 90 CD LYS A 7 1.185 -0.208 8.659 1.00 0.00 C ATOM 91 CE LYS A 7 2.679 -0.227 9.005 1.00 0.00 C ATOM 92 NZ LYS A 7 2.919 1.026 9.778 1.00 0.00 N ATOM 0 H LYS A 7 -0.515 -2.281 4.868 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.221 -0.778 7.401 1.00 0.00 H new ATOM 0 HB2 LYS A 7 1.217 -1.314 6.301 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.782 0.029 5.264 1.00 0.00 H new ATOM 0 HG2 LYS A 7 1.872 1.102 7.082 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.176 1.297 7.478 1.00 0.00 H new ATOM 0 HD2 LYS A 7 0.621 0.262 9.465 1.00 0.00 H new ATOM 0 HD3 LYS A 7 0.812 -1.227 8.561 1.00 0.00 H new ATOM 0 HE2 LYS A 7 2.935 -1.108 9.594 1.00 0.00 H new ATOM 0 HE3 LYS A 7 3.291 -0.257 8.104 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 3.922 1.080 10.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 2.674 1.849 9.191 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 2.329 1.024 10.634 1.00 0.00 H new ATOM 106 N SER A 8 -2.776 0.717 6.224 1.00 0.00 N ATOM 107 CA SER A 8 -3.684 1.688 5.533 1.00 0.00 C ATOM 108 C SER A 8 -2.869 2.792 4.846 1.00 0.00 C ATOM 109 O SER A 8 -2.104 3.496 5.479 1.00 0.00 O ATOM 110 CB SER A 8 -4.556 2.283 6.640 1.00 0.00 C ATOM 111 OG SER A 8 -5.767 2.769 6.075 1.00 0.00 O ATOM 0 H SER A 8 -3.015 0.522 7.196 1.00 0.00 H new ATOM 0 HA SER A 8 -4.280 1.205 4.759 1.00 0.00 H new ATOM 0 HB2 SER A 8 -4.771 1.527 7.395 1.00 0.00 H new ATOM 0 HB3 SER A 8 -4.025 3.092 7.142 1.00 0.00 H new ATOM 0 HG SER A 8 -6.329 3.149 6.782 1.00 0.00 H new ATOM 117 N CYS A 9 -3.029 2.942 3.555 1.00 0.00 N ATOM 118 CA CYS A 9 -2.271 3.995 2.813 1.00 0.00 C ATOM 119 C CYS A 9 -3.196 4.719 1.825 1.00 0.00 C ATOM 120 O CYS A 9 -4.393 4.496 1.803 1.00 0.00 O ATOM 121 CB CYS A 9 -1.161 3.241 2.071 1.00 0.00 C ATOM 122 SG CYS A 9 -1.882 2.216 0.764 1.00 0.00 S ATOM 0 H CYS A 9 -3.655 2.378 2.981 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.865 4.758 3.477 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.453 3.949 1.641 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.604 2.617 2.769 1.00 0.00 H new ATOM 127 N VAL A 10 -2.648 5.585 1.011 1.00 0.00 N ATOM 128 CA VAL A 10 -3.489 6.327 0.024 1.00 0.00 C ATOM 129 C VAL A 10 -3.091 5.932 -1.405 1.00 0.00 C ATOM 130 O VAL A 10 -2.021 6.285 -1.865 1.00 0.00 O ATOM 131 CB VAL A 10 -3.191 7.811 0.281 1.00 0.00 C ATOM 132 CG1 VAL A 10 -4.035 8.676 -0.660 1.00 0.00 C ATOM 133 CG2 VAL A 10 -3.532 8.164 1.734 1.00 0.00 C ATOM 0 H VAL A 10 -1.653 5.810 0.987 1.00 0.00 H new ATOM 0 HA VAL A 10 -4.551 6.105 0.131 1.00 0.00 H new ATOM 0 HB VAL A 10 -2.133 7.999 0.100 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -3.822 9.729 -0.476 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -3.792 8.432 -1.694 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -5.093 8.483 -0.481 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -3.319 9.218 1.912 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -4.589 7.972 1.917 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.930 7.554 2.408 1.00 0.00 H new ATOM 143 N PRO A 11 -3.969 5.212 -2.067 1.00 0.00 N ATOM 144 CA PRO A 11 -3.697 4.774 -3.461 1.00 0.00 C ATOM 145 C PRO A 11 -3.780 5.970 -4.419 1.00 0.00 C ATOM 146 O PRO A 11 -4.523 6.906 -4.192 1.00 0.00 O ATOM 147 CB PRO A 11 -4.804 3.760 -3.745 1.00 0.00 C ATOM 148 CG PRO A 11 -5.913 4.124 -2.812 1.00 0.00 C ATOM 149 CD PRO A 11 -5.279 4.742 -1.591 1.00 0.00 C ATOM 0 HA PRO A 11 -2.702 4.349 -3.593 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -5.130 3.812 -4.784 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -4.460 2.741 -3.570 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -6.601 4.825 -3.286 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -6.493 3.242 -2.540 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -5.880 5.564 -1.202 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -5.173 4.015 -0.785 1.00 0.00 H new ATOM 157 N GLY A 12 -3.014 5.946 -5.481 1.00 0.00 N ATOM 158 CA GLY A 12 -3.034 7.081 -6.454 1.00 0.00 C ATOM 159 C GLY A 12 -1.802 7.963 -6.234 1.00 0.00 C ATOM 160 O GLY A 12 -1.102 8.306 -7.168 1.00 0.00 O ATOM 0 H GLY A 12 -2.374 5.187 -5.717 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.043 6.699 -7.475 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -3.943 7.669 -6.325 1.00 0.00 H new ATOM 164 N LYS A 13 -1.525 8.325 -5.004 1.00 0.00 N ATOM 165 CA LYS A 13 -0.330 9.180 -4.719 1.00 0.00 C ATOM 166 C LYS A 13 0.913 8.305 -4.471 1.00 0.00 C ATOM 167 O LYS A 13 2.015 8.809 -4.361 1.00 0.00 O ATOM 168 CB LYS A 13 -0.691 9.970 -3.454 1.00 0.00 C ATOM 169 CG LYS A 13 -1.101 11.397 -3.836 1.00 0.00 C ATOM 170 CD LYS A 13 -2.609 11.447 -4.105 1.00 0.00 C ATOM 171 CE LYS A 13 -3.281 12.392 -3.101 1.00 0.00 C ATOM 172 NZ LYS A 13 -3.212 13.744 -3.727 1.00 0.00 N ATOM 0 H LYS A 13 -2.075 8.065 -4.185 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.092 9.837 -5.555 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -1.506 9.476 -2.925 1.00 0.00 H new ATOM 0 HB3 LYS A 13 0.161 9.996 -2.774 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -0.842 12.087 -3.033 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -0.553 11.718 -4.722 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -2.796 11.789 -5.123 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -3.037 10.448 -4.021 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -4.314 12.097 -2.914 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -2.766 12.376 -2.141 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -3.654 14.442 -3.095 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -2.217 14.002 -3.887 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -3.717 13.732 -4.636 1.00 0.00 H new ATOM 186 N ASN A 14 0.741 6.999 -4.389 1.00 0.00 N ATOM 187 CA ASN A 14 1.901 6.079 -4.156 1.00 0.00 C ATOM 188 C ASN A 14 2.655 6.476 -2.880 1.00 0.00 C ATOM 189 O ASN A 14 3.762 6.981 -2.925 1.00 0.00 O ATOM 190 CB ASN A 14 2.791 6.223 -5.398 1.00 0.00 C ATOM 191 CG ASN A 14 3.046 4.841 -6.006 1.00 0.00 C ATOM 192 OD1 ASN A 14 2.186 4.284 -6.658 1.00 0.00 O ATOM 193 ND2 ASN A 14 4.201 4.261 -5.819 1.00 0.00 N ATOM 0 H ASN A 14 -0.162 6.533 -4.475 1.00 0.00 H new ATOM 0 HA ASN A 14 1.583 5.046 -4.014 1.00 0.00 H new ATOM 0 HB2 ASN A 14 2.310 6.871 -6.130 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.736 6.694 -5.128 1.00 0.00 H new ATOM 0 HD21 ASN A 14 4.380 3.341 -6.220 1.00 0.00 H new ATOM 0 HD22 ASN A 14 4.924 4.728 -5.272 1.00 0.00 H new ATOM 200 N GLU A 15 2.055 6.248 -1.739 1.00 0.00 N ATOM 201 CA GLU A 15 2.722 6.604 -0.450 1.00 0.00 C ATOM 202 C GLU A 15 3.182 5.334 0.285 1.00 0.00 C ATOM 203 O GLU A 15 3.340 5.332 1.492 1.00 0.00 O ATOM 204 CB GLU A 15 1.647 7.342 0.356 1.00 0.00 C ATOM 205 CG GLU A 15 1.227 8.617 -0.387 1.00 0.00 C ATOM 206 CD GLU A 15 1.232 9.803 0.581 1.00 0.00 C ATOM 207 OE1 GLU A 15 0.212 10.035 1.209 1.00 0.00 O ATOM 208 OE2 GLU A 15 2.256 10.460 0.676 1.00 0.00 O ATOM 0 H GLU A 15 1.130 5.830 -1.645 1.00 0.00 H new ATOM 0 HA GLU A 15 3.612 7.215 -0.598 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.783 6.695 0.505 1.00 0.00 H new ATOM 0 HB3 GLU A 15 2.030 7.595 1.345 1.00 0.00 H new ATOM 0 HG2 GLU A 15 1.909 8.808 -1.215 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.233 8.489 -0.816 1.00 0.00 H new ATOM 215 N CYS A 16 3.399 4.255 -0.433 1.00 0.00 N ATOM 216 CA CYS A 16 3.847 2.988 0.221 1.00 0.00 C ATOM 217 C CYS A 16 5.336 2.733 -0.060 1.00 0.00 C ATOM 218 O CYS A 16 5.935 3.365 -0.910 1.00 0.00 O ATOM 219 CB CYS A 16 2.980 1.898 -0.413 1.00 0.00 C ATOM 220 SG CYS A 16 2.981 0.429 0.644 1.00 0.00 S ATOM 0 H CYS A 16 3.284 4.200 -1.445 1.00 0.00 H new ATOM 0 HA CYS A 16 3.739 3.020 1.305 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.961 2.262 -0.546 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.361 1.646 -1.403 1.00 0.00 H new ATOM 225 N CYS A 17 5.934 1.808 0.655 1.00 0.00 N ATOM 226 CA CYS A 17 7.386 1.501 0.443 1.00 0.00 C ATOM 227 C CYS A 17 7.606 0.849 -0.928 1.00 0.00 C ATOM 228 O CYS A 17 6.697 0.286 -1.510 1.00 0.00 O ATOM 229 CB CYS A 17 7.755 0.520 1.562 1.00 0.00 C ATOM 230 SG CYS A 17 9.331 1.010 2.305 1.00 0.00 S ATOM 0 H CYS A 17 5.478 1.251 1.378 1.00 0.00 H new ATOM 0 HA CYS A 17 7.998 2.402 0.467 1.00 0.00 H new ATOM 0 HB2 CYS A 17 6.972 0.507 2.321 1.00 0.00 H new ATOM 0 HB3 CYS A 17 7.829 -0.492 1.163 1.00 0.00 H new ATOM 235 N SER A 18 8.812 0.917 -1.442 1.00 0.00 N ATOM 236 CA SER A 18 9.101 0.297 -2.773 1.00 0.00 C ATOM 237 C SER A 18 8.865 -1.218 -2.707 1.00 0.00 C ATOM 238 O SER A 18 9.558 -1.935 -2.008 1.00 0.00 O ATOM 239 CB SER A 18 10.573 0.616 -3.064 1.00 0.00 C ATOM 240 OG SER A 18 11.388 0.132 -2.002 1.00 0.00 O ATOM 0 H SER A 18 9.607 1.375 -0.997 1.00 0.00 H new ATOM 0 HA SER A 18 8.452 0.683 -3.559 1.00 0.00 H new ATOM 0 HB2 SER A 18 10.875 0.157 -4.005 1.00 0.00 H new ATOM 0 HB3 SER A 18 10.707 1.692 -3.176 1.00 0.00 H new ATOM 0 HG SER A 18 11.015 -0.708 -1.660 1.00 0.00 H new ATOM 246 N GLY A 19 7.879 -1.701 -3.422 1.00 0.00 N ATOM 247 CA GLY A 19 7.573 -3.162 -3.402 1.00 0.00 C ATOM 248 C GLY A 19 6.092 -3.369 -3.065 1.00 0.00 C ATOM 249 O GLY A 19 5.428 -4.209 -3.645 1.00 0.00 O ATOM 0 H GLY A 19 7.271 -1.142 -4.021 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.802 -3.606 -4.371 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.199 -3.665 -2.665 1.00 0.00 H new ATOM 253 N TYR A 20 5.571 -2.609 -2.132 1.00 0.00 N ATOM 254 CA TYR A 20 4.132 -2.754 -1.750 1.00 0.00 C ATOM 255 C TYR A 20 3.306 -1.623 -2.374 1.00 0.00 C ATOM 256 O TYR A 20 3.655 -0.461 -2.276 1.00 0.00 O ATOM 257 CB TYR A 20 4.107 -2.662 -0.219 1.00 0.00 C ATOM 258 CG TYR A 20 4.855 -3.835 0.373 1.00 0.00 C ATOM 259 CD1 TYR A 20 4.209 -5.065 0.545 1.00 0.00 C ATOM 260 CD2 TYR A 20 6.197 -3.691 0.745 1.00 0.00 C ATOM 261 CE1 TYR A 20 4.904 -6.150 1.090 1.00 0.00 C ATOM 262 CE2 TYR A 20 6.892 -4.776 1.289 1.00 0.00 C ATOM 263 CZ TYR A 20 6.245 -6.007 1.462 1.00 0.00 C ATOM 264 OH TYR A 20 6.931 -7.078 1.997 1.00 0.00 O ATOM 0 H TYR A 20 6.083 -1.892 -1.617 1.00 0.00 H new ATOM 0 HA TYR A 20 3.705 -3.693 -2.102 1.00 0.00 H new ATOM 0 HB2 TYR A 20 4.562 -1.726 0.106 1.00 0.00 H new ATOM 0 HB3 TYR A 20 3.077 -2.657 0.138 1.00 0.00 H new ATOM 0 HD1 TYR A 20 3.174 -5.176 0.257 1.00 0.00 H new ATOM 0 HD2 TYR A 20 6.696 -2.742 0.612 1.00 0.00 H new ATOM 0 HE1 TYR A 20 4.405 -7.098 1.224 1.00 0.00 H new ATOM 0 HE2 TYR A 20 7.927 -4.665 1.576 1.00 0.00 H new ATOM 0 HH TYR A 20 7.851 -6.809 2.199 1.00 0.00 H new ATOM 274 N ALA A 21 2.215 -1.957 -3.019 1.00 0.00 N ATOM 275 CA ALA A 21 1.360 -0.909 -3.659 1.00 0.00 C ATOM 276 C ALA A 21 0.042 -0.751 -2.891 1.00 0.00 C ATOM 277 O ALA A 21 -0.450 -1.686 -2.286 1.00 0.00 O ATOM 278 CB ALA A 21 1.094 -1.426 -5.075 1.00 0.00 C ATOM 0 H ALA A 21 1.879 -2.914 -3.130 1.00 0.00 H new ATOM 0 HA ALA A 21 1.843 0.068 -3.663 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.471 -0.711 -5.612 1.00 0.00 H new ATOM 0 HB2 ALA A 21 2.041 -1.549 -5.601 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.581 -2.386 -5.021 1.00 0.00 H new ATOM 284 N CYS A 22 -0.535 0.428 -2.919 1.00 0.00 N ATOM 285 CA CYS A 22 -1.826 0.653 -2.197 1.00 0.00 C ATOM 286 C CYS A 22 -2.957 -0.103 -2.903 1.00 0.00 C ATOM 287 O CYS A 22 -3.308 0.196 -4.030 1.00 0.00 O ATOM 288 CB CYS A 22 -2.069 2.165 -2.254 1.00 0.00 C ATOM 289 SG CYS A 22 -1.122 2.980 -0.944 1.00 0.00 S ATOM 0 H CYS A 22 -0.167 1.242 -3.411 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.791 0.293 -1.169 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.773 2.555 -3.228 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.131 2.378 -2.135 1.00 0.00 H new ATOM 294 N ASN A 23 -3.524 -1.083 -2.246 1.00 0.00 N ATOM 295 CA ASN A 23 -4.629 -1.871 -2.872 1.00 0.00 C ATOM 296 C ASN A 23 -5.986 -1.236 -2.557 1.00 0.00 C ATOM 297 O ASN A 23 -6.188 -0.670 -1.498 1.00 0.00 O ATOM 298 CB ASN A 23 -4.529 -3.269 -2.252 1.00 0.00 C ATOM 299 CG ASN A 23 -4.460 -4.316 -3.366 1.00 0.00 C ATOM 300 OD1 ASN A 23 -5.458 -4.916 -3.714 1.00 0.00 O ATOM 301 ND2 ASN A 23 -3.316 -4.560 -3.947 1.00 0.00 N ATOM 0 H ASN A 23 -3.269 -1.372 -1.302 1.00 0.00 H new ATOM 0 HA ASN A 23 -4.543 -1.902 -3.958 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -3.644 -3.336 -1.620 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -5.392 -3.458 -1.613 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -3.260 -5.254 -4.693 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -2.478 -4.057 -3.655 1.00 0.00 H new ATOM 308 N SER A 24 -6.917 -1.332 -3.473 1.00 0.00 N ATOM 309 CA SER A 24 -8.271 -0.741 -3.242 1.00 0.00 C ATOM 310 C SER A 24 -9.126 -1.665 -2.358 1.00 0.00 C ATOM 311 O SER A 24 -10.102 -1.234 -1.772 1.00 0.00 O ATOM 312 CB SER A 24 -8.890 -0.606 -4.636 1.00 0.00 C ATOM 313 OG SER A 24 -9.740 0.534 -4.664 1.00 0.00 O ATOM 0 H SER A 24 -6.797 -1.796 -4.374 1.00 0.00 H new ATOM 0 HA SER A 24 -8.213 0.217 -2.725 1.00 0.00 H new ATOM 0 HB2 SER A 24 -8.106 -0.508 -5.387 1.00 0.00 H new ATOM 0 HB3 SER A 24 -9.457 -1.503 -4.883 1.00 0.00 H new ATOM 0 HG SER A 24 -10.137 0.624 -5.556 1.00 0.00 H new ATOM 319 N ARG A 25 -8.769 -2.929 -2.259 1.00 0.00 N ATOM 320 CA ARG A 25 -9.561 -3.884 -1.413 1.00 0.00 C ATOM 321 C ARG A 25 -9.729 -3.336 0.012 1.00 0.00 C ATOM 322 O ARG A 25 -10.831 -3.235 0.517 1.00 0.00 O ATOM 323 CB ARG A 25 -8.742 -5.182 -1.397 1.00 0.00 C ATOM 324 CG ARG A 25 -9.660 -6.368 -1.075 1.00 0.00 C ATOM 325 CD ARG A 25 -8.898 -7.688 -1.263 1.00 0.00 C ATOM 326 NE ARG A 25 -8.549 -7.742 -2.715 1.00 0.00 N ATOM 327 CZ ARG A 25 -9.328 -8.363 -3.573 1.00 0.00 C ATOM 328 NH1 ARG A 25 -10.600 -8.545 -3.311 1.00 0.00 N ATOM 329 NH2 ARG A 25 -8.831 -8.798 -4.703 1.00 0.00 N ATOM 0 H ARG A 25 -7.962 -3.339 -2.729 1.00 0.00 H new ATOM 0 HA ARG A 25 -10.565 -4.039 -1.808 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -8.262 -5.333 -2.364 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -7.947 -5.113 -0.654 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -10.022 -6.290 -0.050 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -10.535 -6.348 -1.725 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -8.002 -7.716 -0.642 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -9.513 -8.541 -0.975 1.00 0.00 H new ATOM 0 HE ARG A 25 -7.695 -7.291 -3.045 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -10.994 -8.203 -2.434 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -11.195 -9.028 -3.984 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -7.844 -8.655 -4.915 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -9.431 -9.280 -5.372 1.00 0.00 H new ATOM 343 N ASP A 26 -8.645 -2.984 0.661 1.00 0.00 N ATOM 344 CA ASP A 26 -8.742 -2.444 2.053 1.00 0.00 C ATOM 345 C ASP A 26 -7.923 -1.149 2.190 1.00 0.00 C ATOM 346 O ASP A 26 -7.374 -0.873 3.240 1.00 0.00 O ATOM 347 CB ASP A 26 -8.155 -3.548 2.938 1.00 0.00 C ATOM 348 CG ASP A 26 -9.226 -4.068 3.898 1.00 0.00 C ATOM 349 OD1 ASP A 26 -10.021 -4.893 3.478 1.00 0.00 O ATOM 350 OD2 ASP A 26 -9.232 -3.635 5.039 1.00 0.00 O ATOM 0 H ASP A 26 -7.698 -3.047 0.287 1.00 0.00 H new ATOM 0 HA ASP A 26 -9.766 -2.193 2.328 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -7.782 -4.364 2.318 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -7.305 -3.162 3.501 1.00 0.00 H new ATOM 355 N LYS A 27 -7.841 -0.363 1.130 1.00 0.00 N ATOM 356 CA LYS A 27 -7.059 0.925 1.151 1.00 0.00 C ATOM 357 C LYS A 27 -5.774 0.793 1.988 1.00 0.00 C ATOM 358 O LYS A 27 -5.427 1.668 2.761 1.00 0.00 O ATOM 359 CB LYS A 27 -8.019 1.992 1.718 1.00 0.00 C ATOM 360 CG LYS A 27 -8.142 1.883 3.245 1.00 0.00 C ATOM 361 CD LYS A 27 -9.557 1.430 3.616 1.00 0.00 C ATOM 362 CE LYS A 27 -10.105 2.318 4.740 1.00 0.00 C ATOM 363 NZ LYS A 27 -11.494 1.830 4.977 1.00 0.00 N ATOM 0 H LYS A 27 -8.291 -0.565 0.238 1.00 0.00 H new ATOM 0 HA LYS A 27 -6.719 1.202 0.153 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -7.659 2.986 1.451 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -9.003 1.876 1.263 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -7.410 1.173 3.629 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -7.925 2.846 3.707 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -10.208 1.487 2.744 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -9.544 0.388 3.936 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -9.498 2.233 5.641 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -10.100 3.369 4.450 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -11.934 2.391 5.734 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -12.051 1.930 4.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -11.467 0.829 5.258 1.00 0.00 H new ATOM 377 N TRP A 28 -5.061 -0.297 1.825 1.00 0.00 N ATOM 378 CA TRP A 28 -3.796 -0.493 2.597 1.00 0.00 C ATOM 379 C TRP A 28 -2.639 -0.874 1.663 1.00 0.00 C ATOM 380 O TRP A 28 -2.762 -0.818 0.455 1.00 0.00 O ATOM 381 CB TRP A 28 -4.092 -1.608 3.622 1.00 0.00 C ATOM 382 CG TRP A 28 -4.468 -2.912 2.962 1.00 0.00 C ATOM 383 CD1 TRP A 28 -4.370 -3.203 1.641 1.00 0.00 C ATOM 384 CD2 TRP A 28 -5.000 -4.110 3.598 1.00 0.00 C ATOM 385 NE1 TRP A 28 -4.812 -4.497 1.432 1.00 0.00 N ATOM 386 CE2 TRP A 28 -5.210 -5.097 2.607 1.00 0.00 C ATOM 387 CE3 TRP A 28 -5.321 -4.430 4.929 1.00 0.00 C ATOM 388 CZ2 TRP A 28 -5.718 -6.356 2.924 1.00 0.00 C ATOM 389 CZ3 TRP A 28 -5.833 -5.697 5.252 1.00 0.00 C ATOM 390 CH2 TRP A 28 -6.031 -6.658 4.250 1.00 0.00 C ATOM 0 H TRP A 28 -5.302 -1.058 1.190 1.00 0.00 H new ATOM 0 HA TRP A 28 -3.486 0.423 3.100 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -3.215 -1.762 4.251 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -4.902 -1.289 4.278 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -4.006 -2.533 0.876 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -4.840 -4.952 0.519 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -5.173 -3.697 5.708 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -5.868 -7.093 2.149 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -6.076 -5.933 6.278 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -6.425 -7.631 4.504 1.00 0.00 H new ATOM 401 N CYS A 29 -1.514 -1.246 2.217 1.00 0.00 N ATOM 402 CA CYS A 29 -0.343 -1.616 1.369 1.00 0.00 C ATOM 403 C CYS A 29 -0.285 -3.132 1.158 1.00 0.00 C ATOM 404 O CYS A 29 -0.215 -3.898 2.101 1.00 0.00 O ATOM 405 CB CYS A 29 0.879 -1.134 2.151 1.00 0.00 C ATOM 406 SG CYS A 29 1.258 0.572 1.686 1.00 0.00 S ATOM 0 H CYS A 29 -1.356 -1.309 3.223 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.398 -1.167 0.377 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.686 -1.196 3.222 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.734 -1.777 1.943 1.00 0.00 H new ATOM 411 N LYS A 30 -0.303 -3.563 -0.078 1.00 0.00 N ATOM 412 CA LYS A 30 -0.239 -5.026 -0.373 1.00 0.00 C ATOM 413 C LYS A 30 1.008 -5.336 -1.210 1.00 0.00 C ATOM 414 O LYS A 30 1.513 -4.490 -1.923 1.00 0.00 O ATOM 415 CB LYS A 30 -1.510 -5.331 -1.172 1.00 0.00 C ATOM 416 CG LYS A 30 -2.124 -6.647 -0.684 1.00 0.00 C ATOM 417 CD LYS A 30 -2.317 -7.596 -1.871 1.00 0.00 C ATOM 418 CE LYS A 30 -3.344 -8.674 -1.504 1.00 0.00 C ATOM 419 NZ LYS A 30 -4.637 -8.198 -2.076 1.00 0.00 N ATOM 0 H LYS A 30 -0.360 -2.961 -0.899 1.00 0.00 H new ATOM 0 HA LYS A 30 -0.177 -5.628 0.533 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -2.228 -4.519 -1.056 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -1.275 -5.400 -2.234 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -1.476 -7.108 0.061 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -3.081 -6.456 -0.199 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -2.656 -7.039 -2.744 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -1.367 -8.060 -2.138 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -3.063 -9.642 -1.919 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -3.414 -8.799 -0.423 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -5.386 -8.888 -1.863 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -4.884 -7.278 -1.658 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -4.544 -8.096 -3.107 1.00 0.00 H new ATOM 433 N VAL A 31 1.503 -6.545 -1.128 1.00 0.00 N ATOM 434 CA VAL A 31 2.718 -6.920 -1.918 1.00 0.00 C ATOM 435 C VAL A 31 2.355 -7.078 -3.403 1.00 0.00 C ATOM 436 O VAL A 31 1.228 -7.385 -3.745 1.00 0.00 O ATOM 437 CB VAL A 31 3.192 -8.252 -1.317 1.00 0.00 C ATOM 438 CG1 VAL A 31 2.210 -9.372 -1.678 1.00 0.00 C ATOM 439 CG2 VAL A 31 4.580 -8.597 -1.863 1.00 0.00 C ATOM 0 H VAL A 31 1.119 -7.290 -0.548 1.00 0.00 H new ATOM 0 HA VAL A 31 3.498 -6.161 -1.868 1.00 0.00 H new ATOM 0 HB VAL A 31 3.239 -8.154 -0.232 1.00 0.00 H new ATOM 0 HG11 VAL A 31 2.555 -10.312 -1.247 1.00 0.00 H new ATOM 0 HG12 VAL A 31 1.223 -9.132 -1.282 1.00 0.00 H new ATOM 0 HG13 VAL A 31 2.152 -9.470 -2.762 1.00 0.00 H new ATOM 0 HG21 VAL A 31 4.915 -9.542 -1.435 1.00 0.00 H new ATOM 0 HG22 VAL A 31 4.532 -8.686 -2.948 1.00 0.00 H new ATOM 0 HG23 VAL A 31 5.283 -7.808 -1.595 1.00 0.00 H new ATOM 449 N LEU A 32 3.303 -6.868 -4.284 1.00 0.00 N ATOM 450 CA LEU A 32 3.015 -7.004 -5.747 1.00 0.00 C ATOM 451 C LEU A 32 2.814 -8.480 -6.116 1.00 0.00 C ATOM 452 O LEU A 32 3.716 -9.288 -5.990 1.00 0.00 O ATOM 453 CB LEU A 32 4.248 -6.436 -6.462 1.00 0.00 C ATOM 454 CG LEU A 32 3.944 -5.024 -6.976 1.00 0.00 C ATOM 455 CD1 LEU A 32 5.164 -4.124 -6.760 1.00 0.00 C ATOM 456 CD2 LEU A 32 3.616 -5.086 -8.471 1.00 0.00 C ATOM 0 H LEU A 32 4.262 -6.609 -4.054 1.00 0.00 H new ATOM 0 HA LEU A 32 2.104 -6.477 -6.032 1.00 0.00 H new ATOM 0 HB2 LEU A 32 5.096 -6.409 -5.778 1.00 0.00 H new ATOM 0 HB3 LEU A 32 4.528 -7.083 -7.293 1.00 0.00 H new ATOM 0 HG LEU A 32 3.092 -4.616 -6.431 1.00 0.00 H new ATOM 0 HD11 LEU A 32 4.946 -3.121 -7.126 1.00 0.00 H new ATOM 0 HD12 LEU A 32 5.399 -4.079 -5.697 1.00 0.00 H new ATOM 0 HD13 LEU A 32 6.017 -4.531 -7.303 1.00 0.00 H new ATOM 0 HD21 LEU A 32 3.400 -4.083 -8.838 1.00 0.00 H new ATOM 0 HD22 LEU A 32 4.468 -5.495 -9.014 1.00 0.00 H new ATOM 0 HD23 LEU A 32 2.746 -5.725 -8.627 1.00 0.00 H new ATOM 468 N LEU A 33 1.636 -8.834 -6.571 1.00 0.00 N ATOM 469 CA LEU A 33 1.370 -10.258 -6.952 1.00 0.00 C ATOM 470 C LEU A 33 1.423 -10.427 -8.477 1.00 0.00 C ATOM 471 O LEU A 33 0.920 -9.483 -9.071 1.00 0.00 O ATOM 472 CB LEU A 33 -0.038 -10.561 -6.429 1.00 0.00 C ATOM 473 CG LEU A 33 0.033 -10.959 -4.950 1.00 0.00 C ATOM 474 CD1 LEU A 33 -0.731 -9.935 -4.107 1.00 0.00 C ATOM 475 CD2 LEU A 33 -0.595 -12.344 -4.761 1.00 0.00 C ATOM 0 H LEU A 33 0.847 -8.199 -6.695 1.00 0.00 H new ATOM 0 HA LEU A 33 2.114 -10.935 -6.533 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.677 -9.686 -6.550 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -0.487 -11.366 -7.011 1.00 0.00 H new ATOM 0 HG LEU A 33 1.076 -10.986 -4.633 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -0.680 -10.219 -3.056 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -0.285 -8.949 -4.239 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -1.773 -9.907 -4.425 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -0.544 -12.626 -3.709 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -1.637 -12.318 -5.080 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -0.051 -13.075 -5.359 1.00 0.00 H new HETATM 487 N NH2 A 34 2.660 -10.737 -8.793 1.00 0.00 N TER 490 NH2 A 34