USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 203 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 LEU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= 0.0697 K(o=0.07,f=-3.4!) USER MOD Single : A 3 ASN : amide:sc= 0 K(o=0,f=-0.88) USER MOD Single : A 6 ASN : amide:sc= 0 K(o=0,f=-2.2!) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 139:sc= 1.23 USER MOD Single : A 14 TYR OH : rot 30:sc= -2.87! USER MOD Single : A 17 SER OG : rot 150:sc= -0.461 USER MOD Single : A 21 LYS NZ :NH3+ 144:sc= 1.14 (180deg=0.964) USER MOD Single : A 22 GLN : amide:sc= -0.774 K(o=-0.77,f=0) USER MOD Single : A 25 LYS NZ :NH3+ -125:sc= 0 (180deg=-1.07) USER MOD Single : A 26 LYS NZ :NH3+ -167:sc= 1.22 (180deg=1.12) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 12.486 -5.659 -0.660 1.00 0.00 N ATOM 2 CA LEU A 1 12.995 -4.624 0.268 1.00 0.00 C ATOM 3 C LEU A 1 11.938 -3.554 0.531 1.00 0.00 C ATOM 4 O LEU A 1 11.601 -3.281 1.683 1.00 0.00 O ATOM 5 CB LEU A 1 14.264 -3.972 -0.293 1.00 0.00 C ATOM 6 CG LEU A 1 14.874 -2.866 0.574 1.00 0.00 C ATOM 7 CD1 LEU A 1 15.325 -3.418 1.918 1.00 0.00 C ATOM 8 CD2 LEU A 1 16.037 -2.208 -0.150 1.00 0.00 C ATOM 0 H1 LEU A 1 13.224 -6.374 -0.822 1.00 0.00 H new ATOM 0 H2 LEU A 1 11.648 -6.114 -0.246 1.00 0.00 H new ATOM 0 H3 LEU A 1 12.228 -5.217 -1.565 1.00 0.00 H new ATOM 0 HA LEU A 1 13.234 -5.115 1.211 1.00 0.00 H new ATOM 0 HB2 LEU A 1 15.015 -4.748 -0.443 1.00 0.00 H new ATOM 0 HB3 LEU A 1 14.035 -3.556 -1.274 1.00 0.00 H new ATOM 0 HG LEU A 1 14.108 -2.113 0.758 1.00 0.00 H new ATOM 0 HD11 LEU A 1 15.755 -2.614 2.516 1.00 0.00 H new ATOM 0 HD12 LEU A 1 14.469 -3.843 2.443 1.00 0.00 H new ATOM 0 HD13 LEU A 1 16.075 -4.193 1.760 1.00 0.00 H new ATOM 0 HD21 LEU A 1 16.460 -1.424 0.478 1.00 0.00 H new ATOM 0 HD22 LEU A 1 16.802 -2.955 -0.364 1.00 0.00 H new ATOM 0 HD23 LEU A 1 15.684 -1.773 -1.085 1.00 0.00 H new ATOM 22 N ASN A 2 11.405 -2.955 -0.532 1.00 0.00 N ATOM 23 CA ASN A 2 10.469 -1.844 -0.374 1.00 0.00 C ATOM 24 C ASN A 2 9.029 -2.287 -0.608 1.00 0.00 C ATOM 25 O ASN A 2 8.184 -1.488 -1.013 1.00 0.00 O ATOM 26 CB ASN A 2 10.825 -0.681 -1.314 1.00 0.00 C ATOM 27 CG ASN A 2 10.595 -0.992 -2.784 1.00 0.00 C ATOM 28 OD1 ASN A 2 10.712 -2.135 -3.222 1.00 0.00 O ATOM 29 ND2 ASN A 2 10.266 0.032 -3.557 1.00 0.00 N ATOM 0 H ASN A 2 11.601 -3.215 -1.499 1.00 0.00 H new ATOM 0 HA ASN A 2 10.554 -1.497 0.656 1.00 0.00 H new ATOM 0 HB2 ASN A 2 10.232 0.191 -1.039 1.00 0.00 H new ATOM 0 HB3 ASN A 2 11.872 -0.414 -1.167 1.00 0.00 H new ATOM 0 HD21 ASN A 2 10.100 -0.113 -4.553 1.00 0.00 H new ATOM 0 HD22 ASN A 2 10.179 0.966 -3.156 1.00 0.00 H new ATOM 36 N ASN A 3 8.751 -3.561 -0.357 1.00 0.00 N ATOM 37 CA ASN A 3 7.382 -4.064 -0.446 1.00 0.00 C ATOM 38 C ASN A 3 6.520 -3.431 0.655 1.00 0.00 C ATOM 39 O ASN A 3 5.444 -2.900 0.368 1.00 0.00 O ATOM 40 CB ASN A 3 7.340 -5.597 -0.370 1.00 0.00 C ATOM 41 CG ASN A 3 5.951 -6.155 -0.635 1.00 0.00 C ATOM 42 OD1 ASN A 3 5.165 -5.573 -1.383 1.00 0.00 O ATOM 43 ND2 ASN A 3 5.643 -7.291 -0.032 1.00 0.00 N ATOM 0 H ASN A 3 9.446 -4.259 -0.093 1.00 0.00 H new ATOM 0 HA ASN A 3 6.974 -3.781 -1.416 1.00 0.00 H new ATOM 0 HB2 ASN A 3 8.040 -6.013 -1.095 1.00 0.00 H new ATOM 0 HB3 ASN A 3 7.675 -5.918 0.616 1.00 0.00 H new ATOM 0 HD21 ASN A 3 4.727 -7.715 -0.180 1.00 0.00 H new ATOM 0 HD22 ASN A 3 6.321 -7.743 0.581 1.00 0.00 H new ATOM 50 N PRO A 4 6.966 -3.465 1.933 1.00 0.00 N ATOM 51 CA PRO A 4 6.331 -2.680 2.992 1.00 0.00 C ATOM 52 C PRO A 4 6.592 -1.191 2.791 1.00 0.00 C ATOM 53 O PRO A 4 7.691 -0.793 2.392 1.00 0.00 O ATOM 54 CB PRO A 4 7.000 -3.180 4.275 1.00 0.00 C ATOM 55 CG PRO A 4 8.313 -3.720 3.832 1.00 0.00 C ATOM 56 CD PRO A 4 8.088 -4.275 2.455 1.00 0.00 C ATOM 0 HA PRO A 4 5.248 -2.798 3.010 1.00 0.00 H new ATOM 0 HB2 PRO A 4 7.127 -2.372 4.996 1.00 0.00 H new ATOM 0 HB3 PRO A 4 6.399 -3.949 4.761 1.00 0.00 H new ATOM 0 HG2 PRO A 4 9.072 -2.938 3.818 1.00 0.00 H new ATOM 0 HG3 PRO A 4 8.666 -4.495 4.512 1.00 0.00 H new ATOM 0 HD2 PRO A 4 8.977 -4.176 1.833 1.00 0.00 H new ATOM 0 HD3 PRO A 4 7.837 -5.335 2.486 1.00 0.00 H new ATOM 64 N CYS A 5 5.582 -0.378 3.062 1.00 0.00 N ATOM 65 CA CYS A 5 5.655 1.055 2.811 1.00 0.00 C ATOM 66 C CYS A 5 6.795 1.692 3.599 1.00 0.00 C ATOM 67 O CYS A 5 7.007 1.379 4.771 1.00 0.00 O ATOM 68 CB CYS A 5 4.327 1.709 3.176 1.00 0.00 C ATOM 69 SG CYS A 5 2.869 0.802 2.571 1.00 0.00 S ATOM 0 H CYS A 5 4.695 -0.689 3.459 1.00 0.00 H new ATOM 0 HA CYS A 5 5.853 1.212 1.751 1.00 0.00 H new ATOM 0 HB2 CYS A 5 4.263 1.799 4.260 1.00 0.00 H new ATOM 0 HB3 CYS A 5 4.308 2.721 2.771 1.00 0.00 H new ATOM 74 N ASN A 6 7.520 2.595 2.947 1.00 0.00 N ATOM 75 CA ASN A 6 8.715 3.202 3.532 1.00 0.00 C ATOM 76 C ASN A 6 8.366 4.376 4.444 1.00 0.00 C ATOM 77 O ASN A 6 9.240 5.156 4.825 1.00 0.00 O ATOM 78 CB ASN A 6 9.665 3.676 2.426 1.00 0.00 C ATOM 79 CG ASN A 6 10.206 2.534 1.586 1.00 0.00 C ATOM 80 OD1 ASN A 6 9.579 2.110 0.616 1.00 0.00 O ATOM 81 ND2 ASN A 6 11.382 2.041 1.939 1.00 0.00 N ATOM 0 H ASN A 6 7.301 2.926 2.007 1.00 0.00 H new ATOM 0 HA ASN A 6 9.206 2.439 4.136 1.00 0.00 H new ATOM 0 HB2 ASN A 6 9.140 4.380 1.780 1.00 0.00 H new ATOM 0 HB3 ASN A 6 10.498 4.216 2.876 1.00 0.00 H new ATOM 0 HD21 ASN A 6 11.800 1.282 1.400 1.00 0.00 H new ATOM 0 HD22 ASN A 6 11.871 2.420 2.750 1.00 0.00 H new ATOM 88 N GLY A 7 7.096 4.499 4.790 1.00 0.00 N ATOM 89 CA GLY A 7 6.664 5.571 5.661 1.00 0.00 C ATOM 90 C GLY A 7 5.454 5.181 6.483 1.00 0.00 C ATOM 91 O GLY A 7 5.572 4.876 7.669 1.00 0.00 O ATOM 0 H GLY A 7 6.352 3.873 4.482 1.00 0.00 H new ATOM 0 HA2 GLY A 7 7.481 5.848 6.327 1.00 0.00 H new ATOM 0 HA3 GLY A 7 6.428 6.451 5.063 1.00 0.00 H new ATOM 95 N VAL A 8 4.291 5.188 5.849 1.00 0.00 N ATOM 96 CA VAL A 8 3.051 4.802 6.512 1.00 0.00 C ATOM 97 C VAL A 8 2.976 3.277 6.628 1.00 0.00 C ATOM 98 O VAL A 8 3.676 2.563 5.912 1.00 0.00 O ATOM 99 CB VAL A 8 1.820 5.344 5.740 1.00 0.00 C ATOM 100 CG1 VAL A 8 1.658 4.646 4.404 1.00 0.00 C ATOM 101 CG2 VAL A 8 0.550 5.232 6.574 1.00 0.00 C ATOM 0 H VAL A 8 4.178 5.458 4.872 1.00 0.00 H new ATOM 0 HA VAL A 8 3.042 5.237 7.511 1.00 0.00 H new ATOM 0 HB VAL A 8 1.996 6.402 5.544 1.00 0.00 H new ATOM 0 HG11 VAL A 8 0.787 5.048 3.887 1.00 0.00 H new ATOM 0 HG12 VAL A 8 2.548 4.811 3.797 1.00 0.00 H new ATOM 0 HG13 VAL A 8 1.522 3.577 4.566 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -0.295 5.620 6.005 1.00 0.00 H new ATOM 0 HG22 VAL A 8 0.370 4.186 6.823 1.00 0.00 H new ATOM 0 HG23 VAL A 8 0.665 5.809 7.491 1.00 0.00 H new ATOM 111 N THR A 9 2.166 2.779 7.546 1.00 0.00 N ATOM 112 CA THR A 9 1.981 1.345 7.687 1.00 0.00 C ATOM 113 C THR A 9 0.662 0.908 7.060 1.00 0.00 C ATOM 114 O THR A 9 -0.414 1.333 7.493 1.00 0.00 O ATOM 115 CB THR A 9 2.000 0.921 9.169 1.00 0.00 C ATOM 116 OG1 THR A 9 3.203 1.385 9.798 1.00 0.00 O ATOM 117 CG2 THR A 9 1.907 -0.591 9.303 1.00 0.00 C ATOM 0 H THR A 9 1.628 3.344 8.203 1.00 0.00 H new ATOM 0 HA THR A 9 2.809 0.860 7.170 1.00 0.00 H new ATOM 0 HB THR A 9 1.136 1.368 9.660 1.00 0.00 H new ATOM 0 HG1 THR A 9 3.206 1.113 10.739 1.00 0.00 H new ATOM 0 HG21 THR A 9 1.922 -0.864 10.358 1.00 0.00 H new ATOM 0 HG22 THR A 9 0.978 -0.940 8.851 1.00 0.00 H new ATOM 0 HG23 THR A 9 2.754 -1.054 8.796 1.00 0.00 H new ATOM 125 N CYS A 10 0.744 0.067 6.040 1.00 0.00 N ATOM 126 CA CYS A 10 -0.451 -0.468 5.409 1.00 0.00 C ATOM 127 C CYS A 10 -1.029 -1.607 6.239 1.00 0.00 C ATOM 128 O CYS A 10 -0.325 -2.552 6.602 1.00 0.00 O ATOM 129 CB CYS A 10 -0.163 -0.940 3.982 1.00 0.00 C ATOM 130 SG CYS A 10 -0.313 0.369 2.720 1.00 0.00 S ATOM 0 H CYS A 10 1.621 -0.258 5.634 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.187 0.334 5.355 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.845 -1.353 3.944 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.849 -1.750 3.733 1.00 0.00 H new ATOM 135 N PRO A 11 -2.330 -1.503 6.560 1.00 0.00 N ATOM 136 CA PRO A 11 -3.053 -2.473 7.402 1.00 0.00 C ATOM 137 C PRO A 11 -3.026 -3.896 6.853 1.00 0.00 C ATOM 138 O PRO A 11 -3.137 -4.860 7.608 1.00 0.00 O ATOM 139 CB PRO A 11 -4.491 -1.942 7.411 1.00 0.00 C ATOM 140 CG PRO A 11 -4.567 -1.004 6.256 1.00 0.00 C ATOM 141 CD PRO A 11 -3.208 -0.402 6.138 1.00 0.00 C ATOM 0 HA PRO A 11 -2.595 -2.549 8.388 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -5.211 -2.754 7.308 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -4.717 -1.433 8.348 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -4.844 -1.529 5.342 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -5.323 -0.236 6.424 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -2.994 -0.081 5.118 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -3.096 0.473 6.778 1.00 0.00 H new ATOM 149 N SER A 12 -2.886 -4.020 5.547 1.00 0.00 N ATOM 150 CA SER A 12 -2.837 -5.321 4.910 1.00 0.00 C ATOM 151 C SER A 12 -1.655 -5.368 3.952 1.00 0.00 C ATOM 152 O SER A 12 -1.097 -4.326 3.596 1.00 0.00 O ATOM 153 CB SER A 12 -4.153 -5.593 4.175 1.00 0.00 C ATOM 154 OG SER A 12 -4.218 -6.918 3.675 1.00 0.00 O ATOM 0 H SER A 12 -2.804 -3.232 4.905 1.00 0.00 H new ATOM 0 HA SER A 12 -2.706 -6.097 5.664 1.00 0.00 H new ATOM 0 HB2 SER A 12 -4.989 -5.420 4.852 1.00 0.00 H new ATOM 0 HB3 SER A 12 -4.260 -4.889 3.350 1.00 0.00 H new ATOM 0 HG SER A 12 -5.118 -7.278 3.818 1.00 0.00 H new ATOM 160 N GLY A 13 -1.292 -6.567 3.526 1.00 0.00 N ATOM 161 CA GLY A 13 -0.094 -6.751 2.735 1.00 0.00 C ATOM 162 C GLY A 13 -0.339 -6.573 1.256 1.00 0.00 C ATOM 163 O GLY A 13 0.026 -7.426 0.449 1.00 0.00 O ATOM 0 H GLY A 13 -1.811 -7.424 3.716 1.00 0.00 H new ATOM 0 HA2 GLY A 13 0.665 -6.040 3.062 1.00 0.00 H new ATOM 0 HA3 GLY A 13 0.306 -7.749 2.915 1.00 0.00 H new ATOM 167 N TYR A 14 -0.973 -5.472 0.894 1.00 0.00 N ATOM 168 CA TYR A 14 -1.170 -5.145 -0.510 1.00 0.00 C ATOM 169 C TYR A 14 -0.080 -4.216 -1.023 1.00 0.00 C ATOM 170 O TYR A 14 1.099 -4.575 -1.005 1.00 0.00 O ATOM 171 CB TYR A 14 -2.570 -4.588 -0.779 1.00 0.00 C ATOM 172 CG TYR A 14 -3.190 -3.797 0.350 1.00 0.00 C ATOM 173 CD1 TYR A 14 -2.512 -2.760 0.978 1.00 0.00 C ATOM 174 CD2 TYR A 14 -4.480 -4.080 0.765 1.00 0.00 C ATOM 175 CE1 TYR A 14 -3.109 -2.039 1.991 1.00 0.00 C ATOM 176 CE2 TYR A 14 -5.080 -3.358 1.769 1.00 0.00 C ATOM 177 CZ TYR A 14 -4.390 -2.342 2.378 1.00 0.00 C ATOM 178 OH TYR A 14 -4.991 -1.615 3.370 1.00 0.00 O ATOM 0 H TYR A 14 -1.359 -4.791 1.548 1.00 0.00 H new ATOM 0 HA TYR A 14 -1.092 -6.076 -1.071 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -2.524 -3.950 -1.662 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -3.231 -5.420 -1.021 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -1.506 -2.516 0.670 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -5.025 -4.883 0.291 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -2.570 -1.239 2.478 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -6.089 -3.590 2.076 1.00 0.00 H new ATOM 0 HH TYR A 14 -4.639 -0.700 3.364 1.00 0.00 H new ATOM 188 N ARG A 15 -0.452 -3.030 -1.465 1.00 0.00 N ATOM 189 CA ARG A 15 0.518 -2.119 -2.042 1.00 0.00 C ATOM 190 C ARG A 15 0.336 -0.718 -1.489 1.00 0.00 C ATOM 191 O ARG A 15 -0.737 -0.364 -0.988 1.00 0.00 O ATOM 192 CB ARG A 15 0.419 -2.125 -3.570 1.00 0.00 C ATOM 193 CG ARG A 15 -0.985 -1.911 -4.097 1.00 0.00 C ATOM 194 CD ARG A 15 -1.015 -1.911 -5.613 1.00 0.00 C ATOM 195 NE ARG A 15 -0.219 -0.820 -6.164 1.00 0.00 N ATOM 196 CZ ARG A 15 0.123 -0.720 -7.447 1.00 0.00 C ATOM 197 NH1 ARG A 15 -0.240 -1.661 -8.312 1.00 0.00 N ATOM 198 NH2 ARG A 15 0.837 0.316 -7.861 1.00 0.00 N ATOM 0 H ARG A 15 -1.409 -2.677 -1.437 1.00 0.00 H new ATOM 0 HA ARG A 15 1.516 -2.460 -1.766 1.00 0.00 H new ATOM 0 HB2 ARG A 15 1.069 -1.346 -3.969 1.00 0.00 H new ATOM 0 HB3 ARG A 15 0.796 -3.077 -3.945 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -1.640 -2.696 -3.719 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -1.374 -0.964 -3.724 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -0.636 -2.863 -5.985 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -2.045 -1.821 -5.957 1.00 0.00 H new ATOM 0 HE ARG A 15 0.095 -0.088 -5.527 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -0.783 -2.464 -7.994 1.00 0.00 H new ATOM 0 HH12 ARG A 15 0.024 -1.580 -9.294 1.00 0.00 H new ATOM 0 HH21 ARG A 15 1.124 1.035 -7.197 1.00 0.00 H new ATOM 0 HH22 ARG A 15 1.100 0.394 -8.843 1.00 0.00 H new ATOM 212 N CYS A 16 1.386 0.074 -1.596 1.00 0.00 N ATOM 213 CA CYS A 16 1.415 1.390 -1.001 1.00 0.00 C ATOM 214 C CYS A 16 1.149 2.434 -2.065 1.00 0.00 C ATOM 215 O CYS A 16 2.058 2.853 -2.781 1.00 0.00 O ATOM 216 CB CYS A 16 2.775 1.640 -0.348 1.00 0.00 C ATOM 217 SG CYS A 16 3.368 0.258 0.681 1.00 0.00 S ATOM 0 H CYS A 16 2.238 -0.178 -2.096 1.00 0.00 H new ATOM 0 HA CYS A 16 0.642 1.455 -0.235 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.510 1.840 -1.128 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.711 2.537 0.268 1.00 0.00 H new ATOM 222 N SER A 17 -0.100 2.846 -2.168 1.00 0.00 N ATOM 223 CA SER A 17 -0.511 3.813 -3.166 1.00 0.00 C ATOM 224 C SER A 17 -0.137 5.222 -2.730 1.00 0.00 C ATOM 225 O SER A 17 -0.970 6.118 -2.750 1.00 0.00 O ATOM 226 CB SER A 17 -2.016 3.702 -3.375 1.00 0.00 C ATOM 227 OG SER A 17 -2.688 3.621 -2.128 1.00 0.00 O ATOM 0 H SER A 17 -0.855 2.521 -1.564 1.00 0.00 H new ATOM 0 HA SER A 17 0.002 3.605 -4.105 1.00 0.00 H new ATOM 0 HB2 SER A 17 -2.376 4.566 -3.933 1.00 0.00 H new ATOM 0 HB3 SER A 17 -2.241 2.820 -3.974 1.00 0.00 H new ATOM 0 HG SER A 17 -3.580 4.019 -2.210 1.00 0.00 H new ATOM 233 N ILE A 18 1.130 5.407 -2.370 1.00 0.00 N ATOM 234 CA ILE A 18 1.620 6.664 -1.804 1.00 0.00 C ATOM 235 C ILE A 18 1.463 7.816 -2.794 1.00 0.00 C ATOM 236 O ILE A 18 1.459 8.988 -2.415 1.00 0.00 O ATOM 237 CB ILE A 18 3.102 6.537 -1.376 1.00 0.00 C ATOM 238 CG1 ILE A 18 3.286 5.339 -0.439 1.00 0.00 C ATOM 239 CG2 ILE A 18 3.592 7.813 -0.700 1.00 0.00 C ATOM 240 CD1 ILE A 18 2.431 5.400 0.812 1.00 0.00 C ATOM 0 H ILE A 18 1.849 4.689 -2.462 1.00 0.00 H new ATOM 0 HA ILE A 18 1.016 6.881 -0.923 1.00 0.00 H new ATOM 0 HB ILE A 18 3.698 6.379 -2.275 1.00 0.00 H new ATOM 0 HG12 ILE A 18 3.051 4.425 -0.984 1.00 0.00 H new ATOM 0 HG13 ILE A 18 4.334 5.276 -0.148 1.00 0.00 H new ATOM 0 HG21 ILE A 18 4.636 7.694 -0.411 1.00 0.00 H new ATOM 0 HG22 ILE A 18 3.501 8.650 -1.393 1.00 0.00 H new ATOM 0 HG23 ILE A 18 2.990 8.009 0.187 1.00 0.00 H new ATOM 0 HD11 ILE A 18 2.618 4.517 1.424 1.00 0.00 H new ATOM 0 HD12 ILE A 18 2.682 6.295 1.381 1.00 0.00 H new ATOM 0 HD13 ILE A 18 1.378 5.431 0.532 1.00 0.00 H new ATOM 252 N VAL A 19 1.301 7.475 -4.059 1.00 0.00 N ATOM 253 CA VAL A 19 1.132 8.476 -5.095 1.00 0.00 C ATOM 254 C VAL A 19 -0.293 9.019 -5.092 1.00 0.00 C ATOM 255 O VAL A 19 -0.528 10.209 -5.311 1.00 0.00 O ATOM 256 CB VAL A 19 1.466 7.895 -6.481 1.00 0.00 C ATOM 257 CG1 VAL A 19 2.901 7.409 -6.501 1.00 0.00 C ATOM 258 CG2 VAL A 19 0.521 6.762 -6.859 1.00 0.00 C ATOM 0 H VAL A 19 1.283 6.512 -4.394 1.00 0.00 H new ATOM 0 HA VAL A 19 1.822 9.293 -4.884 1.00 0.00 H new ATOM 0 HB VAL A 19 1.339 8.688 -7.218 1.00 0.00 H new ATOM 0 HG11 VAL A 19 3.133 6.999 -7.484 1.00 0.00 H new ATOM 0 HG12 VAL A 19 3.570 8.243 -6.289 1.00 0.00 H new ATOM 0 HG13 VAL A 19 3.034 6.636 -5.745 1.00 0.00 H new ATOM 0 HG21 VAL A 19 0.789 6.378 -7.843 1.00 0.00 H new ATOM 0 HG22 VAL A 19 0.600 5.962 -6.123 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -0.503 7.134 -6.881 1.00 0.00 H new ATOM 268 N ASP A 20 -1.229 8.130 -4.825 1.00 0.00 N ATOM 269 CA ASP A 20 -2.648 8.459 -4.789 1.00 0.00 C ATOM 270 C ASP A 20 -3.084 8.863 -3.380 1.00 0.00 C ATOM 271 O ASP A 20 -3.729 9.892 -3.183 1.00 0.00 O ATOM 272 CB ASP A 20 -3.452 7.250 -5.270 1.00 0.00 C ATOM 273 CG ASP A 20 -4.945 7.495 -5.253 1.00 0.00 C ATOM 274 OD1 ASP A 20 -5.449 8.186 -6.162 1.00 0.00 O ATOM 275 OD2 ASP A 20 -5.625 6.983 -4.345 1.00 0.00 O ATOM 0 H ASP A 20 -1.029 7.150 -4.625 1.00 0.00 H new ATOM 0 HA ASP A 20 -2.832 9.309 -5.447 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -3.142 6.993 -6.283 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -3.222 6.392 -4.639 1.00 0.00 H new ATOM 280 N LYS A 21 -2.709 8.045 -2.409 1.00 0.00 N ATOM 281 CA LYS A 21 -3.051 8.259 -1.007 1.00 0.00 C ATOM 282 C LYS A 21 -2.079 7.471 -0.126 1.00 0.00 C ATOM 283 O LYS A 21 -0.880 7.468 -0.388 1.00 0.00 O ATOM 284 CB LYS A 21 -4.505 7.845 -0.737 1.00 0.00 C ATOM 285 CG LYS A 21 -4.887 6.491 -1.312 1.00 0.00 C ATOM 286 CD LYS A 21 -6.289 6.085 -0.886 1.00 0.00 C ATOM 287 CE LYS A 21 -6.805 4.918 -1.710 1.00 0.00 C ATOM 288 NZ LYS A 21 -7.188 5.334 -3.085 1.00 0.00 N ATOM 0 H LYS A 21 -2.153 7.205 -2.571 1.00 0.00 H new ATOM 0 HA LYS A 21 -2.963 9.319 -0.769 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -4.672 7.829 0.340 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -5.169 8.603 -1.152 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -4.831 6.527 -2.400 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -4.172 5.738 -0.981 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -6.285 5.813 0.170 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -6.964 6.934 -0.994 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -6.038 4.146 -1.765 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -7.667 4.475 -1.212 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -6.950 4.576 -3.756 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -8.211 5.518 -3.120 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -6.672 6.199 -3.342 1.00 0.00 H new ATOM 302 N GLN A 22 -2.570 6.836 0.931 1.00 0.00 N ATOM 303 CA GLN A 22 -1.715 5.986 1.751 1.00 0.00 C ATOM 304 C GLN A 22 -1.772 4.545 1.252 1.00 0.00 C ATOM 305 O GLN A 22 -0.877 4.079 0.547 1.00 0.00 O ATOM 306 CB GLN A 22 -2.125 6.048 3.225 1.00 0.00 C ATOM 307 CG GLN A 22 -2.481 7.446 3.694 1.00 0.00 C ATOM 308 CD GLN A 22 -1.343 8.441 3.529 1.00 0.00 C ATOM 309 OE1 GLN A 22 -1.571 9.626 3.285 1.00 0.00 O ATOM 310 NE2 GLN A 22 -0.111 7.977 3.677 1.00 0.00 N ATOM 0 H GLN A 22 -3.541 6.891 1.238 1.00 0.00 H new ATOM 0 HA GLN A 22 -0.692 6.354 1.667 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -2.980 5.391 3.384 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -1.309 5.664 3.838 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -3.348 7.800 3.136 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -2.772 7.407 4.744 1.00 0.00 H new ATOM 0 HE21 GLN A 22 0.041 6.989 3.879 1.00 0.00 H new ATOM 0 HE22 GLN A 22 0.686 8.608 3.589 1.00 0.00 H new ATOM 319 N CYS A 23 -2.853 3.861 1.592 1.00 0.00 N ATOM 320 CA CYS A 23 -3.022 2.459 1.227 1.00 0.00 C ATOM 321 C CYS A 23 -4.292 2.274 0.405 1.00 0.00 C ATOM 322 O CYS A 23 -5.302 2.929 0.656 1.00 0.00 O ATOM 323 CB CYS A 23 -3.081 1.590 2.481 1.00 0.00 C ATOM 324 SG CYS A 23 -1.604 1.703 3.541 1.00 0.00 S ATOM 0 H CYS A 23 -3.631 4.254 2.122 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.167 2.153 0.625 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -3.956 1.875 3.065 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.221 0.551 2.183 1.00 0.00 H new ATOM 329 N ILE A 24 -4.234 1.376 -0.577 1.00 0.00 N ATOM 330 CA ILE A 24 -5.354 1.182 -1.499 1.00 0.00 C ATOM 331 C ILE A 24 -6.476 0.318 -0.929 1.00 0.00 C ATOM 332 O ILE A 24 -7.582 0.304 -1.466 1.00 0.00 O ATOM 333 CB ILE A 24 -4.921 0.591 -2.862 1.00 0.00 C ATOM 334 CG1 ILE A 24 -3.670 -0.303 -2.771 1.00 0.00 C ATOM 335 CG2 ILE A 24 -4.721 1.694 -3.884 1.00 0.00 C ATOM 336 CD1 ILE A 24 -3.927 -1.649 -2.154 1.00 0.00 C ATOM 0 H ILE A 24 -3.430 0.775 -0.755 1.00 0.00 H new ATOM 0 HA ILE A 24 -5.738 2.191 -1.651 1.00 0.00 H new ATOM 0 HB ILE A 24 -5.735 -0.057 -3.188 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -3.263 -0.445 -3.772 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -2.908 0.214 -2.188 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -4.417 1.258 -4.835 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -5.655 2.240 -4.017 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -3.947 2.378 -3.535 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -2.999 -2.219 -2.125 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -4.304 -1.518 -1.140 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -4.665 -2.187 -2.749 1.00 0.00 H new ATOM 348 N LYS A 25 -6.182 -0.396 0.154 1.00 0.00 N ATOM 349 CA LYS A 25 -7.134 -1.313 0.779 1.00 0.00 C ATOM 350 C LYS A 25 -7.663 -2.361 -0.203 1.00 0.00 C ATOM 351 O LYS A 25 -8.777 -2.855 -0.046 1.00 0.00 O ATOM 352 CB LYS A 25 -8.304 -0.559 1.408 1.00 0.00 C ATOM 353 CG LYS A 25 -8.077 -0.109 2.846 1.00 0.00 C ATOM 354 CD LYS A 25 -7.091 1.042 2.952 1.00 0.00 C ATOM 355 CE LYS A 25 -6.974 1.522 4.390 1.00 0.00 C ATOM 356 NZ LYS A 25 -6.151 2.755 4.515 1.00 0.00 N ATOM 0 H LYS A 25 -5.278 -0.356 0.624 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.584 -1.833 1.563 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.522 0.318 0.798 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -9.187 -1.197 1.377 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.029 0.192 3.283 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.710 -0.951 3.432 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -6.114 0.724 2.589 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -7.415 1.865 2.315 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -7.971 1.713 4.788 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -6.534 0.732 4.998 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -5.383 2.592 5.197 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -5.746 2.997 3.588 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -6.748 3.539 4.847 1.00 0.00 H new ATOM 370 N LYS A 26 -6.861 -2.722 -1.197 1.00 0.00 N ATOM 371 CA LYS A 26 -7.289 -3.709 -2.176 1.00 0.00 C ATOM 372 C LYS A 26 -6.871 -5.099 -1.723 1.00 0.00 C ATOM 373 O LYS A 26 -5.694 -5.457 -1.766 1.00 0.00 O ATOM 374 CB LYS A 26 -6.724 -3.383 -3.569 1.00 0.00 C ATOM 375 CG LYS A 26 -7.340 -4.209 -4.696 1.00 0.00 C ATOM 376 CD LYS A 26 -6.726 -5.596 -4.779 1.00 0.00 C ATOM 377 CE LYS A 26 -7.514 -6.516 -5.697 1.00 0.00 C ATOM 378 NZ LYS A 26 -8.776 -6.981 -5.065 1.00 0.00 N ATOM 0 H LYS A 26 -5.922 -2.351 -1.345 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.376 -3.682 -2.252 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.885 -2.325 -3.777 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.646 -3.545 -3.560 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -8.415 -4.296 -4.537 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.199 -3.692 -5.645 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -5.700 -5.517 -5.139 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -6.681 -6.032 -3.781 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -7.744 -5.993 -6.625 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -6.901 -7.378 -5.961 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -9.172 -7.767 -5.619 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -8.580 -7.304 -4.096 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -9.460 -6.198 -5.037 1.00 0.00 H new ATOM 392 N GLU A 27 -7.845 -5.868 -1.271 1.00 0.00 N ATOM 393 CA GLU A 27 -7.607 -7.227 -0.831 1.00 0.00 C ATOM 394 C GLU A 27 -8.490 -8.179 -1.626 1.00 0.00 C ATOM 395 O GLU A 27 -9.519 -8.630 -1.084 1.00 0.00 O ATOM 396 CB GLU A 27 -7.890 -7.365 0.670 1.00 0.00 C ATOM 397 CG GLU A 27 -7.042 -6.457 1.537 1.00 0.00 C ATOM 398 CD GLU A 27 -7.362 -6.586 3.012 1.00 0.00 C ATOM 399 OE1 GLU A 27 -6.844 -7.524 3.656 1.00 0.00 O ATOM 400 OE2 GLU A 27 -8.126 -5.746 3.540 1.00 0.00 O ATOM 401 OXT GLU A 27 -8.176 -8.436 -2.809 1.00 0.00 O ATOM 0 H GLU A 27 -8.817 -5.569 -1.199 1.00 0.00 H new ATOM 0 HA GLU A 27 -6.560 -7.478 -1.003 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -8.942 -7.148 0.853 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -7.721 -8.399 0.969 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -5.989 -6.689 1.377 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -7.191 -5.423 1.227 1.00 0.00 H new TER 408 GLU A 27