USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 206 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 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -0.0808 K(o=-0.081,f=-4.7!) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl 154:sc= -0.427 (180deg=-1.45!) USER MOD Single : A 14 THR OG1 : rot 139:sc= 1.26 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0193 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=-0.41) USER MOD Single : A 28 THR OG1 : rot 44:sc= 0.482 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -16.352 -1.830 11.077 1.00 10.50 N ATOM 2 CA GLU A 1 -15.484 -1.695 9.884 1.00 10.04 C ATOM 3 C GLU A 1 -14.050 -2.033 10.250 1.00 9.26 C ATOM 4 O GLU A 1 -13.465 -1.411 11.138 1.00 9.23 O ATOM 5 CB GLU A 1 -15.563 -0.274 9.319 1.00 10.50 C ATOM 6 CG GLU A 1 -14.668 -0.041 8.110 1.00 10.97 C ATOM 7 CD GLU A 1 -14.921 1.298 7.458 1.00 11.71 C ATOM 8 OE1 GLU A 1 -15.846 1.390 6.630 1.00 12.06 O ATOM 9 OE2 GLU A 1 -14.199 2.268 7.775 1.00 12.08 O ATOM 0 H1 GLU A 1 -17.333 -1.597 10.821 1.00 10.50 H new ATOM 0 H2 GLU A 1 -16.309 -2.808 11.429 1.00 10.50 H new ATOM 0 H3 GLU A 1 -16.025 -1.180 11.820 1.00 10.50 H new ATOM 0 HA GLU A 1 -15.831 -2.389 9.119 1.00 10.04 H new ATOM 0 HB2 GLU A 1 -16.595 -0.061 9.041 1.00 10.50 H new ATOM 0 HB3 GLU A 1 -15.291 0.434 10.102 1.00 10.50 H new ATOM 0 HG2 GLU A 1 -13.624 -0.102 8.417 1.00 10.97 H new ATOM 0 HG3 GLU A 1 -14.832 -0.834 7.381 1.00 10.97 H new ATOM 18 N ASN A 2 -13.480 -3.015 9.573 1.00 8.86 N ATOM 19 CA ASN A 2 -12.134 -3.460 9.885 1.00 8.32 C ATOM 20 C ASN A 2 -11.288 -3.509 8.622 1.00 7.55 C ATOM 21 O ASN A 2 -11.727 -4.004 7.583 1.00 7.54 O ATOM 22 CB ASN A 2 -12.161 -4.836 10.558 1.00 8.75 C ATOM 23 CG ASN A 2 -10.904 -5.129 11.359 1.00 9.03 C ATOM 24 OD1 ASN A 2 -9.818 -4.640 11.052 1.00 9.05 O ATOM 25 ND2 ASN A 2 -11.051 -5.929 12.404 1.00 9.50 N ATOM 0 H ASN A 2 -13.927 -3.518 8.806 1.00 8.86 H new ATOM 0 HA ASN A 2 -11.689 -2.746 10.578 1.00 8.32 H new ATOM 0 HB2 ASN A 2 -13.027 -4.895 11.217 1.00 8.75 H new ATOM 0 HB3 ASN A 2 -12.287 -5.605 9.796 1.00 8.75 H new ATOM 0 HD21 ASN A 2 -10.246 -6.159 12.987 1.00 9.50 H new ATOM 0 HD22 ASN A 2 -11.969 -6.315 12.626 1.00 9.50 H new ATOM 32 N PHE A 3 -10.078 -2.988 8.717 1.00 7.21 N ATOM 33 CA PHE A 3 -9.177 -2.940 7.582 1.00 6.75 C ATOM 34 C PHE A 3 -8.099 -4.009 7.708 1.00 6.33 C ATOM 35 O PHE A 3 -7.402 -4.086 8.721 1.00 6.52 O ATOM 36 CB PHE A 3 -8.552 -1.541 7.454 1.00 7.16 C ATOM 37 CG PHE A 3 -7.834 -1.052 8.688 1.00 7.59 C ATOM 38 CD1 PHE A 3 -8.542 -0.487 9.740 1.00 8.15 C ATOM 39 CD2 PHE A 3 -6.454 -1.147 8.793 1.00 7.71 C ATOM 40 CE1 PHE A 3 -7.889 -0.030 10.868 1.00 8.82 C ATOM 41 CE2 PHE A 3 -5.797 -0.691 9.920 1.00 8.43 C ATOM 42 CZ PHE A 3 -6.514 -0.135 10.957 1.00 8.99 C ATOM 0 H PHE A 3 -9.696 -2.590 9.575 1.00 7.21 H new ATOM 0 HA PHE A 3 -9.748 -3.143 6.676 1.00 6.75 H new ATOM 0 HB2 PHE A 3 -7.849 -1.548 6.621 1.00 7.16 H new ATOM 0 HB3 PHE A 3 -9.338 -0.829 7.202 1.00 7.16 H new ATOM 0 HD1 PHE A 3 -9.617 -0.404 9.676 1.00 8.15 H new ATOM 0 HD2 PHE A 3 -5.886 -1.583 7.984 1.00 7.71 H new ATOM 0 HE1 PHE A 3 -8.452 0.408 11.679 1.00 8.82 H new ATOM 0 HE2 PHE A 3 -4.722 -0.770 9.988 1.00 8.43 H new ATOM 0 HZ PHE A 3 -6.001 0.219 11.839 1.00 8.99 H new ATOM 52 N SER A 4 -7.988 -4.844 6.683 1.00 6.16 N ATOM 53 CA SER A 4 -6.993 -5.908 6.660 1.00 6.20 C ATOM 54 C SER A 4 -5.585 -5.310 6.624 1.00 5.49 C ATOM 55 O SER A 4 -4.762 -5.583 7.500 1.00 5.88 O ATOM 56 CB SER A 4 -7.233 -6.811 5.443 1.00 6.76 C ATOM 57 OG SER A 4 -8.593 -7.230 5.380 1.00 6.99 O ATOM 0 H SER A 4 -8.578 -4.804 5.852 1.00 6.16 H new ATOM 0 HA SER A 4 -7.084 -6.509 7.564 1.00 6.20 H new ATOM 0 HB2 SER A 4 -6.971 -6.275 4.531 1.00 6.76 H new ATOM 0 HB3 SER A 4 -6.582 -7.683 5.499 1.00 6.76 H new ATOM 0 HG SER A 4 -8.723 -7.803 4.596 1.00 6.99 H new ATOM 63 N GLY A 5 -5.316 -4.492 5.614 1.00 4.78 N ATOM 64 CA GLY A 5 -4.050 -3.788 5.549 1.00 4.43 C ATOM 65 C GLY A 5 -4.252 -2.332 5.207 1.00 3.58 C ATOM 66 O GLY A 5 -3.343 -1.657 4.730 1.00 3.80 O ATOM 0 H GLY A 5 -5.952 -4.304 4.839 1.00 4.78 H new ATOM 0 HA2 GLY A 5 -3.535 -3.871 6.506 1.00 4.43 H new ATOM 0 HA3 GLY A 5 -3.409 -4.255 4.801 1.00 4.43 H new ATOM 70 N GLY A 6 -5.468 -1.856 5.432 1.00 3.10 N ATOM 71 CA GLY A 6 -5.814 -0.495 5.070 1.00 2.68 C ATOM 72 C GLY A 6 -6.346 -0.408 3.656 1.00 2.10 C ATOM 73 O GLY A 6 -7.150 0.461 3.332 1.00 2.37 O ATOM 0 H GLY A 6 -6.224 -2.390 5.860 1.00 3.10 H new ATOM 0 HA2 GLY A 6 -6.563 -0.113 5.764 1.00 2.68 H new ATOM 0 HA3 GLY A 6 -4.935 0.142 5.167 1.00 2.68 H new ATOM 77 N CYS A 7 -5.877 -1.309 2.811 1.00 1.51 N ATOM 78 CA CYS A 7 -6.279 -1.351 1.416 1.00 1.01 C ATOM 79 C CYS A 7 -6.817 -2.743 1.084 1.00 0.75 C ATOM 80 O CYS A 7 -7.310 -3.448 1.964 1.00 0.87 O ATOM 81 CB CYS A 7 -5.069 -1.019 0.533 1.00 0.65 C ATOM 82 SG CYS A 7 -5.479 -0.509 -1.173 1.00 1.05 S ATOM 0 H CYS A 7 -5.207 -2.032 3.072 1.00 1.51 H new ATOM 0 HA CYS A 7 -7.065 -0.618 1.231 1.00 1.01 H new ATOM 0 HB2 CYS A 7 -4.499 -0.221 1.008 1.00 0.65 H new ATOM 0 HB3 CYS A 7 -4.419 -1.893 0.489 1.00 0.65 H new ATOM 87 N VAL A 8 -6.728 -3.128 -0.182 1.00 0.63 N ATOM 88 CA VAL A 8 -7.118 -4.464 -0.608 1.00 0.60 C ATOM 89 C VAL A 8 -6.199 -5.507 0.036 1.00 0.39 C ATOM 90 O VAL A 8 -5.088 -5.178 0.459 1.00 0.36 O ATOM 91 CB VAL A 8 -7.058 -4.589 -2.144 1.00 0.85 C ATOM 92 CG1 VAL A 8 -7.701 -5.883 -2.617 1.00 1.46 C ATOM 93 CG2 VAL A 8 -7.729 -3.393 -2.800 1.00 1.26 C ATOM 0 H VAL A 8 -6.387 -2.530 -0.935 1.00 0.63 H new ATOM 0 HA VAL A 8 -8.145 -4.641 -0.288 1.00 0.60 H new ATOM 0 HB VAL A 8 -6.009 -4.608 -2.438 1.00 0.85 H new ATOM 0 HG11 VAL A 8 -7.643 -5.942 -3.704 1.00 1.46 H new ATOM 0 HG12 VAL A 8 -7.176 -6.732 -2.179 1.00 1.46 H new ATOM 0 HG13 VAL A 8 -8.746 -5.904 -2.308 1.00 1.46 H new ATOM 0 HG21 VAL A 8 -7.678 -3.496 -3.884 1.00 1.26 H new ATOM 0 HG22 VAL A 8 -8.772 -3.345 -2.489 1.00 1.26 H new ATOM 0 HG23 VAL A 8 -7.218 -2.479 -2.498 1.00 1.26 H new ATOM 103 N ALA A 9 -6.664 -6.748 0.122 1.00 0.42 N ATOM 104 CA ALA A 9 -5.897 -7.815 0.759 1.00 0.42 C ATOM 105 C ALA A 9 -4.537 -8.003 0.088 1.00 0.38 C ATOM 106 O ALA A 9 -4.454 -8.401 -1.076 1.00 0.84 O ATOM 107 CB ALA A 9 -6.683 -9.116 0.746 1.00 0.66 C ATOM 0 H ALA A 9 -7.570 -7.042 -0.242 1.00 0.42 H new ATOM 0 HA ALA A 9 -5.719 -7.524 1.794 1.00 0.42 H new ATOM 0 HB1 ALA A 9 -6.096 -9.900 1.225 1.00 0.66 H new ATOM 0 HB2 ALA A 9 -7.619 -8.981 1.288 1.00 0.66 H new ATOM 0 HB3 ALA A 9 -6.898 -9.401 -0.284 1.00 0.66 H new ATOM 113 N GLY A 10 -3.477 -7.697 0.828 1.00 0.32 N ATOM 114 CA GLY A 10 -2.134 -7.813 0.294 1.00 0.28 C ATOM 115 C GLY A 10 -1.508 -6.455 0.056 1.00 0.22 C ATOM 116 O GLY A 10 -0.479 -6.348 -0.612 1.00 0.32 O ATOM 0 H GLY A 10 -3.525 -7.369 1.793 1.00 0.32 H new ATOM 0 HA2 GLY A 10 -1.515 -8.383 0.987 1.00 0.28 H new ATOM 0 HA3 GLY A 10 -2.161 -8.371 -0.642 1.00 0.28 H new ATOM 120 N TYR A 11 -2.133 -5.412 0.597 1.00 0.14 N ATOM 121 CA TYR A 11 -1.642 -4.054 0.413 1.00 0.14 C ATOM 122 C TYR A 11 -1.521 -3.300 1.726 1.00 0.21 C ATOM 123 O TYR A 11 -2.341 -3.455 2.634 1.00 0.35 O ATOM 124 CB TYR A 11 -2.550 -3.278 -0.539 1.00 0.20 C ATOM 125 CG TYR A 11 -2.539 -3.822 -1.943 1.00 0.22 C ATOM 126 CD1 TYR A 11 -1.558 -3.451 -2.845 1.00 0.22 C ATOM 127 CD2 TYR A 11 -3.522 -4.697 -2.365 1.00 0.38 C ATOM 128 CE1 TYR A 11 -1.554 -3.942 -4.135 1.00 0.28 C ATOM 129 CE2 TYR A 11 -3.532 -5.195 -3.649 1.00 0.47 C ATOM 130 CZ TYR A 11 -2.492 -4.835 -4.527 1.00 0.38 C ATOM 131 OH TYR A 11 -2.549 -5.311 -5.821 1.00 0.49 O ATOM 0 H TYR A 11 -2.978 -5.483 1.164 1.00 0.14 H new ATOM 0 HA TYR A 11 -0.644 -4.138 -0.017 1.00 0.14 H new ATOM 0 HB2 TYR A 11 -3.570 -3.299 -0.156 1.00 0.20 H new ATOM 0 HB3 TYR A 11 -2.238 -2.234 -0.558 1.00 0.20 H new ATOM 0 HD1 TYR A 11 -0.783 -2.766 -2.535 1.00 0.22 H new ATOM 0 HD2 TYR A 11 -4.297 -4.996 -1.675 1.00 0.38 H new ATOM 0 HE1 TYR A 11 -0.800 -3.612 -4.834 1.00 0.28 H new ATOM 0 HE2 TYR A 11 -4.325 -5.851 -3.977 1.00 0.47 H new ATOM 0 HH TYR A 11 -3.292 -5.944 -5.904 1.00 0.49 H new ATOM 141 N MET A 12 -0.481 -2.490 1.798 1.00 0.28 N ATOM 142 CA MET A 12 -0.293 -1.547 2.883 1.00 0.40 C ATOM 143 C MET A 12 -0.188 -0.154 2.275 1.00 0.34 C ATOM 144 O MET A 12 -0.018 -0.024 1.063 1.00 0.41 O ATOM 145 CB MET A 12 0.945 -1.904 3.723 1.00 0.57 C ATOM 146 CG MET A 12 2.253 -1.963 2.936 1.00 1.09 C ATOM 147 SD MET A 12 2.986 -0.340 2.641 1.00 2.12 S ATOM 148 CE MET A 12 3.202 0.239 4.322 1.00 2.36 C ATOM 0 H MET A 12 0.262 -2.468 1.100 1.00 0.28 H new ATOM 0 HA MET A 12 -1.140 -1.583 3.568 1.00 0.40 H new ATOM 0 HB2 MET A 12 1.050 -1.170 4.522 1.00 0.57 H new ATOM 0 HB3 MET A 12 0.779 -2.871 4.199 1.00 0.57 H new ATOM 0 HG2 MET A 12 2.967 -2.583 3.478 1.00 1.09 H new ATOM 0 HG3 MET A 12 2.071 -2.451 1.978 1.00 1.09 H new ATOM 0 HE1 MET A 12 4.018 0.961 4.356 1.00 2.36 H new ATOM 0 HE2 MET A 12 2.282 0.714 4.664 1.00 2.36 H new ATOM 0 HE3 MET A 12 3.438 -0.605 4.970 1.00 2.36 H new ATOM 158 N ARG A 13 -0.303 0.883 3.078 1.00 0.39 N ATOM 159 CA ARG A 13 -0.397 2.227 2.528 1.00 0.33 C ATOM 160 C ARG A 13 0.549 3.202 3.195 1.00 0.26 C ATOM 161 O ARG A 13 0.922 3.043 4.356 1.00 0.34 O ATOM 162 CB ARG A 13 -1.837 2.725 2.622 1.00 0.41 C ATOM 163 CG ARG A 13 -2.755 2.018 1.646 1.00 0.56 C ATOM 164 CD ARG A 13 -4.109 1.715 2.254 1.00 0.78 C ATOM 165 NE ARG A 13 -4.886 2.919 2.547 1.00 1.46 N ATOM 166 CZ ARG A 13 -5.946 3.305 1.842 1.00 2.35 C ATOM 167 NH1 ARG A 13 -6.288 2.647 0.740 1.00 2.82 N ATOM 168 NH2 ARG A 13 -6.633 4.372 2.221 1.00 3.00 N ATOM 0 H ARG A 13 -0.334 0.829 4.096 1.00 0.39 H new ATOM 0 HA ARG A 13 -0.096 2.171 1.482 1.00 0.33 H new ATOM 0 HB2 ARG A 13 -2.205 2.576 3.637 1.00 0.41 H new ATOM 0 HB3 ARG A 13 -1.862 3.797 2.429 1.00 0.41 H new ATOM 0 HG2 ARG A 13 -2.887 2.638 0.759 1.00 0.56 H new ATOM 0 HG3 ARG A 13 -2.289 1.089 1.319 1.00 0.56 H new ATOM 0 HD2 ARG A 13 -4.675 1.082 1.571 1.00 0.78 H new ATOM 0 HD3 ARG A 13 -3.969 1.147 3.174 1.00 0.78 H new ATOM 0 HE ARG A 13 -4.599 3.496 3.337 1.00 1.46 H new ATOM 0 HH11 ARG A 13 -5.738 1.845 0.433 1.00 2.82 H new ATOM 0 HH12 ARG A 13 -7.101 2.944 0.200 1.00 2.82 H new ATOM 0 HH21 ARG A 13 -6.349 4.894 3.050 1.00 3.00 H new ATOM 0 HH22 ARG A 13 -7.447 4.672 1.684 1.00 3.00 H new ATOM 182 N THR A 14 0.946 4.210 2.428 1.00 0.20 N ATOM 183 CA THR A 14 1.793 5.278 2.926 1.00 0.24 C ATOM 184 C THR A 14 0.954 6.291 3.710 1.00 0.20 C ATOM 185 O THR A 14 -0.269 6.145 3.801 1.00 0.20 O ATOM 186 CB THR A 14 2.508 5.996 1.758 1.00 0.34 C ATOM 187 OG1 THR A 14 1.545 6.508 0.824 1.00 0.39 O ATOM 188 CG2 THR A 14 3.462 5.054 1.041 1.00 0.50 C ATOM 0 H THR A 14 0.689 4.307 1.446 1.00 0.20 H new ATOM 0 HA THR A 14 2.544 4.840 3.584 1.00 0.24 H new ATOM 0 HB THR A 14 3.083 6.823 2.175 1.00 0.34 H new ATOM 0 HG1 THR A 14 1.820 7.401 0.527 1.00 0.39 H new ATOM 0 HG21 THR A 14 3.952 5.584 0.224 1.00 0.50 H new ATOM 0 HG22 THR A 14 4.215 4.695 1.743 1.00 0.50 H new ATOM 0 HG23 THR A 14 2.905 4.207 0.641 1.00 0.50 H new ATOM 196 N PRO A 15 1.590 7.321 4.308 1.00 0.30 N ATOM 197 CA PRO A 15 0.874 8.432 4.947 1.00 0.35 C ATOM 198 C PRO A 15 -0.126 9.095 3.999 1.00 0.32 C ATOM 199 O PRO A 15 -1.092 9.724 4.432 1.00 0.44 O ATOM 200 CB PRO A 15 1.981 9.427 5.333 1.00 0.50 C ATOM 201 CG PRO A 15 3.209 8.955 4.635 1.00 0.79 C ATOM 202 CD PRO A 15 3.043 7.473 4.446 1.00 0.44 C ATOM 0 HA PRO A 15 0.287 8.089 5.799 1.00 0.35 H new ATOM 0 HB2 PRO A 15 1.721 10.440 5.026 1.00 0.50 H new ATOM 0 HB3 PRO A 15 2.128 9.449 6.413 1.00 0.50 H new ATOM 0 HG2 PRO A 15 3.329 9.458 3.676 1.00 0.79 H new ATOM 0 HG3 PRO A 15 4.100 9.175 5.224 1.00 0.79 H new ATOM 0 HD2 PRO A 15 3.572 7.117 3.562 1.00 0.44 H new ATOM 0 HD3 PRO A 15 3.429 6.911 5.297 1.00 0.44 H new ATOM 210 N ASP A 16 0.105 8.926 2.697 1.00 0.30 N ATOM 211 CA ASP A 16 -0.762 9.498 1.674 1.00 0.39 C ATOM 212 C ASP A 16 -2.020 8.646 1.526 1.00 0.38 C ATOM 213 O ASP A 16 -3.118 9.159 1.297 1.00 0.58 O ATOM 214 CB ASP A 16 -0.042 9.542 0.318 1.00 0.55 C ATOM 215 CG ASP A 16 1.412 9.953 0.415 1.00 1.26 C ATOM 216 OD1 ASP A 16 2.277 9.072 0.588 1.00 1.95 O ATOM 217 OD2 ASP A 16 1.690 11.169 0.325 1.00 1.82 O ATOM 0 H ASP A 16 0.892 8.393 2.327 1.00 0.30 H new ATOM 0 HA ASP A 16 -1.025 10.511 1.980 1.00 0.39 H new ATOM 0 HB2 ASP A 16 -0.102 8.558 -0.148 1.00 0.55 H new ATOM 0 HB3 ASP A 16 -0.564 10.238 -0.339 1.00 0.55 H new ATOM 222 N GLY A 17 -1.849 7.342 1.687 1.00 0.28 N ATOM 223 CA GLY A 17 -2.932 6.413 1.452 1.00 0.35 C ATOM 224 C GLY A 17 -2.728 5.635 0.166 1.00 0.27 C ATOM 225 O GLY A 17 -3.658 5.018 -0.349 1.00 0.38 O ATOM 0 H GLY A 17 -0.972 6.910 1.978 1.00 0.28 H new ATOM 0 HA2 GLY A 17 -3.006 5.720 2.290 1.00 0.35 H new ATOM 0 HA3 GLY A 17 -3.875 6.957 1.404 1.00 0.35 H new ATOM 229 N ARG A 18 -1.500 5.667 -0.344 1.00 0.20 N ATOM 230 CA ARG A 18 -1.151 4.960 -1.570 1.00 0.23 C ATOM 231 C ARG A 18 -0.928 3.484 -1.273 1.00 0.24 C ATOM 232 O ARG A 18 -0.190 3.141 -0.340 1.00 0.33 O ATOM 233 CB ARG A 18 0.106 5.573 -2.192 1.00 0.37 C ATOM 234 CG ARG A 18 -0.092 7.006 -2.668 1.00 0.93 C ATOM 235 CD ARG A 18 1.232 7.696 -2.970 1.00 1.57 C ATOM 236 NE ARG A 18 2.026 6.977 -3.970 1.00 2.09 N ATOM 237 CZ ARG A 18 3.351 7.098 -4.096 1.00 3.01 C ATOM 238 NH1 ARG A 18 4.021 7.916 -3.289 1.00 3.52 N ATOM 239 NH2 ARG A 18 4.000 6.417 -5.035 1.00 3.79 N ATOM 0 H ARG A 18 -0.725 6.180 0.078 1.00 0.20 H new ATOM 0 HA ARG A 18 -1.972 5.055 -2.280 1.00 0.23 H new ATOM 0 HB2 ARG A 18 0.913 5.549 -1.460 1.00 0.37 H new ATOM 0 HB3 ARG A 18 0.422 4.958 -3.035 1.00 0.37 H new ATOM 0 HG2 ARG A 18 -0.714 7.008 -3.563 1.00 0.93 H new ATOM 0 HG3 ARG A 18 -0.629 7.570 -1.906 1.00 0.93 H new ATOM 0 HD2 ARG A 18 1.038 8.708 -3.325 1.00 1.57 H new ATOM 0 HD3 ARG A 18 1.809 7.786 -2.050 1.00 1.57 H new ATOM 0 HE ARG A 18 1.539 6.347 -4.607 1.00 2.09 H new ATOM 0 HH11 ARG A 18 3.524 8.449 -2.576 1.00 3.52 H new ATOM 0 HH12 ARG A 18 5.032 8.010 -3.383 1.00 3.52 H new ATOM 0 HH21 ARG A 18 3.487 5.799 -5.663 1.00 3.79 H new ATOM 0 HH22 ARG A 18 5.011 6.513 -5.127 1.00 3.79 H new ATOM 253 N CYS A 19 -1.568 2.621 -2.058 1.00 0.31 N ATOM 254 CA CYS A 19 -1.553 1.186 -1.804 1.00 0.36 C ATOM 255 C CYS A 19 -0.360 0.504 -2.462 1.00 0.36 C ATOM 256 O CYS A 19 -0.307 0.344 -3.686 1.00 0.58 O ATOM 257 CB CYS A 19 -2.852 0.540 -2.296 1.00 0.50 C ATOM 258 SG CYS A 19 -4.369 1.166 -1.486 1.00 0.70 S ATOM 0 H CYS A 19 -2.106 2.895 -2.880 1.00 0.31 H new ATOM 0 HA CYS A 19 -1.466 1.052 -0.726 1.00 0.36 H new ATOM 0 HB2 CYS A 19 -2.937 0.700 -3.371 1.00 0.50 H new ATOM 0 HB3 CYS A 19 -2.789 -0.537 -2.138 1.00 0.50 H new ATOM 263 N LYS A 20 0.591 0.110 -1.634 1.00 0.32 N ATOM 264 CA LYS A 20 1.713 -0.711 -2.064 1.00 0.37 C ATOM 265 C LYS A 20 1.481 -2.132 -1.582 1.00 0.28 C ATOM 266 O LYS A 20 0.728 -2.336 -0.632 1.00 0.33 O ATOM 267 CB LYS A 20 3.031 -0.200 -1.473 1.00 0.57 C ATOM 268 CG LYS A 20 3.373 1.237 -1.825 1.00 0.95 C ATOM 269 CD LYS A 20 4.703 1.649 -1.207 1.00 1.22 C ATOM 270 CE LYS A 20 4.660 1.569 0.312 1.00 1.60 C ATOM 271 NZ LYS A 20 6.002 1.752 0.926 1.00 2.50 N ATOM 0 H LYS A 20 0.609 0.350 -0.643 1.00 0.32 H new ATOM 0 HA LYS A 20 1.782 -0.669 -3.151 1.00 0.37 H new ATOM 0 HB2 LYS A 20 2.986 -0.292 -0.388 1.00 0.57 H new ATOM 0 HB3 LYS A 20 3.840 -0.845 -1.815 1.00 0.57 H new ATOM 0 HG2 LYS A 20 3.421 1.348 -2.908 1.00 0.95 H new ATOM 0 HG3 LYS A 20 2.583 1.900 -1.472 1.00 0.95 H new ATOM 0 HD2 LYS A 20 5.496 1.004 -1.584 1.00 1.22 H new ATOM 0 HD3 LYS A 20 4.948 2.666 -1.512 1.00 1.22 H new ATOM 0 HE2 LYS A 20 3.981 2.331 0.694 1.00 1.60 H new ATOM 0 HE3 LYS A 20 4.255 0.602 0.611 1.00 1.60 H new ATOM 0 HZ1 LYS A 20 5.922 1.689 1.961 1.00 2.50 H new ATOM 0 HZ2 LYS A 20 6.645 1.010 0.583 1.00 2.50 H new ATOM 0 HZ3 LYS A 20 6.379 2.685 0.664 1.00 2.50 H new ATOM 285 N PRO A 21 2.097 -3.136 -2.219 1.00 0.28 N ATOM 286 CA PRO A 21 2.042 -4.512 -1.724 1.00 0.33 C ATOM 287 C PRO A 21 2.566 -4.626 -0.295 1.00 0.37 C ATOM 288 O PRO A 21 3.405 -3.831 0.136 1.00 0.50 O ATOM 289 CB PRO A 21 2.946 -5.273 -2.700 1.00 0.54 C ATOM 290 CG PRO A 21 2.895 -4.464 -3.944 1.00 0.60 C ATOM 291 CD PRO A 21 2.864 -3.040 -3.473 1.00 0.37 C ATOM 0 HA PRO A 21 1.024 -4.899 -1.683 1.00 0.33 H new ATOM 0 HB2 PRO A 21 3.964 -5.355 -2.319 1.00 0.54 H new ATOM 0 HB3 PRO A 21 2.586 -6.288 -2.869 1.00 0.54 H new ATOM 0 HG2 PRO A 21 3.763 -4.653 -4.575 1.00 0.60 H new ATOM 0 HG3 PRO A 21 2.012 -4.704 -4.536 1.00 0.60 H new ATOM 0 HD2 PRO A 21 3.866 -2.646 -3.306 1.00 0.37 H new ATOM 0 HD3 PRO A 21 2.379 -2.384 -4.196 1.00 0.37 H new ATOM 299 N THR A 22 2.033 -5.595 0.436 1.00 0.39 N ATOM 300 CA THR A 22 2.474 -5.884 1.786 1.00 0.50 C ATOM 301 C THR A 22 3.984 -6.068 1.827 1.00 0.71 C ATOM 302 O THR A 22 4.685 -5.455 2.638 1.00 0.94 O ATOM 303 CB THR A 22 1.793 -7.162 2.301 1.00 0.59 C ATOM 304 OG1 THR A 22 1.699 -8.123 1.242 1.00 1.00 O ATOM 305 CG2 THR A 22 0.411 -6.862 2.855 1.00 0.67 C ATOM 0 H THR A 22 1.282 -6.201 0.106 1.00 0.39 H new ATOM 0 HA THR A 22 2.200 -5.042 2.422 1.00 0.50 H new ATOM 0 HB THR A 22 2.400 -7.570 3.109 1.00 0.59 H new ATOM 0 HG1 THR A 22 1.266 -8.936 1.576 1.00 1.00 H new ATOM 0 HG21 THR A 22 -0.046 -7.785 3.212 1.00 0.67 H new ATOM 0 HG22 THR A 22 0.496 -6.156 3.681 1.00 0.67 H new ATOM 0 HG23 THR A 22 -0.210 -6.429 2.070 1.00 0.67 H new ATOM 313 N PHE A 23 4.469 -6.904 0.931 1.00 0.82 N ATOM 314 CA PHE A 23 5.886 -7.156 0.795 1.00 1.08 C ATOM 315 C PHE A 23 6.448 -6.291 -0.323 1.00 1.23 C ATOM 316 O PHE A 23 5.705 -5.589 -1.012 1.00 1.35 O ATOM 317 CB PHE A 23 6.112 -8.640 0.469 1.00 1.26 C ATOM 318 CG PHE A 23 5.723 -8.993 -0.942 1.00 1.18 C ATOM 319 CD1 PHE A 23 4.416 -8.839 -1.371 1.00 1.11 C ATOM 320 CD2 PHE A 23 6.653 -9.517 -1.821 1.00 1.32 C ATOM 321 CE1 PHE A 23 4.042 -9.198 -2.653 1.00 1.14 C ATOM 322 CE2 PHE A 23 6.293 -9.874 -3.100 1.00 1.30 C ATOM 323 CZ PHE A 23 5.024 -9.574 -3.568 1.00 1.17 C ATOM 0 H PHE A 23 3.889 -7.428 0.276 1.00 0.82 H new ATOM 0 HA PHE A 23 6.393 -6.912 1.728 1.00 1.08 H new ATOM 0 HB2 PHE A 23 7.163 -8.885 0.624 1.00 1.26 H new ATOM 0 HB3 PHE A 23 5.536 -9.252 1.164 1.00 1.26 H new ATOM 0 HD1 PHE A 23 3.678 -8.433 -0.695 1.00 1.11 H new ATOM 0 HD2 PHE A 23 7.676 -9.648 -1.499 1.00 1.32 H new ATOM 0 HE1 PHE A 23 3.001 -9.187 -2.942 1.00 1.14 H new ATOM 0 HE2 PHE A 23 6.998 -10.387 -3.738 1.00 1.30 H new ATOM 0 HZ PHE A 23 4.800 -9.630 -4.623 1.00 1.17 H new ATOM 333 N TYR A 24 7.751 -6.344 -0.512 1.00 1.41 N ATOM 334 CA TYR A 24 8.365 -5.679 -1.640 1.00 1.67 C ATOM 335 C TYR A 24 8.190 -6.529 -2.894 1.00 1.95 C ATOM 336 O TYR A 24 8.643 -7.672 -2.941 1.00 2.08 O ATOM 337 CB TYR A 24 9.849 -5.425 -1.383 1.00 1.59 C ATOM 338 CG TYR A 24 10.637 -5.239 -2.654 1.00 1.84 C ATOM 339 CD1 TYR A 24 10.614 -4.038 -3.340 1.00 2.15 C ATOM 340 CD2 TYR A 24 11.391 -6.281 -3.166 1.00 2.57 C ATOM 341 CE1 TYR A 24 11.334 -3.876 -4.511 1.00 2.86 C ATOM 342 CE2 TYR A 24 12.108 -6.136 -4.331 1.00 3.34 C ATOM 343 CZ TYR A 24 12.080 -4.931 -5.003 1.00 3.41 C ATOM 344 OH TYR A 24 12.806 -4.777 -6.166 1.00 4.32 O ATOM 0 H TYR A 24 8.401 -6.839 0.099 1.00 1.41 H new ATOM 0 HA TYR A 24 7.876 -4.716 -1.783 1.00 1.67 H new ATOM 0 HB2 TYR A 24 9.959 -4.538 -0.759 1.00 1.59 H new ATOM 0 HB3 TYR A 24 10.265 -6.262 -0.822 1.00 1.59 H new ATOM 0 HD1 TYR A 24 10.027 -3.216 -2.957 1.00 2.15 H new ATOM 0 HD2 TYR A 24 11.417 -7.225 -2.641 1.00 2.57 H new ATOM 0 HE1 TYR A 24 11.313 -2.933 -5.036 1.00 2.86 H new ATOM 0 HE2 TYR A 24 12.689 -6.960 -4.717 1.00 3.34 H new ATOM 0 HH TYR A 24 13.274 -5.613 -6.372 1.00 4.32 H new ATOM 354 N GLN A 25 7.532 -5.967 -3.899 1.00 2.68 N ATOM 355 CA GLN A 25 7.299 -6.670 -5.155 1.00 3.26 C ATOM 356 C GLN A 25 8.618 -7.023 -5.836 1.00 3.08 C ATOM 357 O GLN A 25 9.355 -6.147 -6.286 1.00 3.65 O ATOM 358 CB GLN A 25 6.421 -5.827 -6.094 1.00 4.39 C ATOM 359 CG GLN A 25 6.934 -4.413 -6.326 1.00 5.10 C ATOM 360 CD GLN A 25 6.116 -3.660 -7.355 1.00 6.13 C ATOM 361 OE1 GLN A 25 6.404 -3.701 -8.549 1.00 6.65 O ATOM 362 NE2 GLN A 25 5.094 -2.957 -6.895 1.00 6.72 N ATOM 0 H GLN A 25 7.148 -5.022 -3.869 1.00 2.68 H new ATOM 0 HA GLN A 25 6.773 -7.597 -4.928 1.00 3.26 H new ATOM 0 HB2 GLN A 25 6.344 -6.336 -7.055 1.00 4.39 H new ATOM 0 HB3 GLN A 25 5.414 -5.773 -5.680 1.00 4.39 H new ATOM 0 HG2 GLN A 25 6.919 -3.866 -5.384 1.00 5.10 H new ATOM 0 HG3 GLN A 25 7.973 -4.456 -6.653 1.00 5.10 H new ATOM 0 HE21 GLN A 25 4.889 -2.950 -5.896 1.00 6.72 H new ATOM 0 HE22 GLN A 25 4.511 -2.422 -7.539 1.00 6.72 H new ATOM 371 N LEU A 26 8.919 -8.308 -5.881 1.00 2.72 N ATOM 372 CA LEU A 26 10.125 -8.788 -6.529 1.00 2.83 C ATOM 373 C LEU A 26 9.860 -8.926 -8.022 1.00 3.33 C ATOM 374 O LEU A 26 9.203 -9.870 -8.465 1.00 3.57 O ATOM 375 CB LEU A 26 10.561 -10.127 -5.918 1.00 2.98 C ATOM 376 CG LEU A 26 12.071 -10.397 -5.908 1.00 3.33 C ATOM 377 CD1 LEU A 26 12.391 -11.590 -5.015 1.00 3.90 C ATOM 378 CD2 LEU A 26 12.580 -10.649 -7.317 1.00 3.89 C ATOM 0 H LEU A 26 8.340 -9.042 -5.473 1.00 2.72 H new ATOM 0 HA LEU A 26 10.937 -8.077 -6.376 1.00 2.83 H new ATOM 0 HB2 LEU A 26 10.196 -10.172 -4.892 1.00 2.98 H new ATOM 0 HB3 LEU A 26 10.071 -10.932 -6.466 1.00 2.98 H new ATOM 0 HG LEU A 26 12.573 -9.515 -5.510 1.00 3.33 H new ATOM 0 HD11 LEU A 26 13.466 -11.769 -5.018 1.00 3.90 H new ATOM 0 HD12 LEU A 26 12.061 -11.382 -3.997 1.00 3.90 H new ATOM 0 HD13 LEU A 26 11.875 -12.474 -5.390 1.00 3.90 H new ATOM 0 HD21 LEU A 26 13.653 -10.838 -7.288 1.00 3.89 H new ATOM 0 HD22 LEU A 26 12.070 -11.515 -7.739 1.00 3.89 H new ATOM 0 HD23 LEU A 26 12.383 -9.774 -7.937 1.00 3.89 H new ATOM 390 N ILE A 27 10.353 -7.965 -8.787 1.00 3.98 N ATOM 391 CA ILE A 27 10.087 -7.912 -10.219 1.00 4.73 C ATOM 392 C ILE A 27 11.203 -8.570 -11.026 1.00 4.88 C ATOM 393 O ILE A 27 10.979 -9.048 -12.140 1.00 5.15 O ATOM 394 CB ILE A 27 9.885 -6.460 -10.705 1.00 5.72 C ATOM 395 CG1 ILE A 27 11.098 -5.593 -10.346 1.00 5.95 C ATOM 396 CG2 ILE A 27 8.610 -5.880 -10.109 1.00 6.48 C ATOM 397 CD1 ILE A 27 11.012 -4.178 -10.874 1.00 6.81 C ATOM 0 H ILE A 27 10.942 -7.208 -8.440 1.00 3.98 H new ATOM 0 HA ILE A 27 9.165 -8.469 -10.383 1.00 4.73 H new ATOM 0 HB ILE A 27 9.788 -6.467 -11.791 1.00 5.72 H new ATOM 0 HG12 ILE A 27 11.202 -5.561 -9.261 1.00 5.95 H new ATOM 0 HG13 ILE A 27 11.999 -6.064 -10.739 1.00 5.95 H new ATOM 0 HG21 ILE A 27 8.478 -4.856 -10.459 1.00 6.48 H new ATOM 0 HG22 ILE A 27 7.756 -6.482 -10.420 1.00 6.48 H new ATOM 0 HG23 ILE A 27 8.681 -5.886 -9.021 1.00 6.48 H new ATOM 0 HD11 ILE A 27 11.905 -3.625 -10.581 1.00 6.81 H new ATOM 0 HD12 ILE A 27 10.939 -4.199 -11.961 1.00 6.81 H new ATOM 0 HD13 ILE A 27 10.130 -3.688 -10.461 1.00 6.81 H new ATOM 409 N THR A 28 12.401 -8.599 -10.458 1.00 5.10 N ATOM 410 CA THR A 28 13.549 -9.193 -11.125 1.00 5.52 C ATOM 411 C THR A 28 14.356 -10.023 -10.140 1.00 5.88 C ATOM 412 O THR A 28 15.106 -9.429 -9.335 1.00 6.04 O ATOM 413 CB THR A 28 14.462 -8.129 -11.774 1.00 6.36 C ATOM 414 OG1 THR A 28 14.772 -7.104 -10.821 1.00 6.83 O ATOM 415 CG2 THR A 28 13.795 -7.514 -12.994 1.00 6.76 C ATOM 416 OXT THR A 28 14.226 -11.265 -10.163 1.00 6.36 O ATOM 0 H THR A 28 12.602 -8.217 -9.534 1.00 5.10 H new ATOM 0 HA THR A 28 13.164 -9.831 -11.920 1.00 5.52 H new ATOM 0 HB THR A 28 15.383 -8.617 -12.094 1.00 6.36 H new ATOM 0 HG1 THR A 28 14.999 -7.515 -9.961 1.00 6.83 H new ATOM 0 HG21 THR A 28 14.457 -6.768 -13.433 1.00 6.76 H new ATOM 0 HG22 THR A 28 13.589 -8.293 -13.728 1.00 6.76 H new ATOM 0 HG23 THR A 28 12.860 -7.039 -12.697 1.00 6.76 H new TER 424 THR A 28