USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 220 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 Set 1.1: A 12 CYS SG : rot -57:sc= -22.3! USER MOD Set 1.2: A 28 CYS SG : rot -41:sc= -23! USER MOD Set 2.1: A 8 CYS SG : rot -107:sc= -30.4! USER MOD Set 2.2: A 26 CYS SG : rot -163:sc= -18.4! USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 GLN : amide:sc= -0.889! C(o=-0.89!,f=-3!) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -123:sc= -1.03! (180deg=-2.62!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 31 N CYS A 3 -3.204 -2.070 -3.928 1.00 1.00 N ATOM 32 CA CYS A 3 -4.207 -3.043 -3.536 1.00 1.00 C ATOM 33 C CYS A 3 -4.124 -4.234 -4.491 1.00 1.00 C ATOM 34 O CYS A 3 -3.987 -4.055 -5.701 1.00 1.00 O ATOM 35 CB CYS A 3 -5.610 -2.431 -3.508 1.00 1.00 C ATOM 36 SG CYS A 3 -6.961 -3.588 -3.942 1.00 1.00 S ATOM 0 HA CYS A 3 -4.008 -3.381 -2.519 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -5.798 -2.033 -2.511 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -5.637 -1.588 -4.198 1.00 1.00 H new ATOM 41 N ASN A 4 -4.207 -5.424 -3.915 1.00 1.00 N ATOM 42 CA ASN A 4 -4.143 -6.644 -4.699 1.00 1.00 C ATOM 43 C ASN A 4 -5.506 -6.902 -5.348 1.00 1.00 C ATOM 44 O ASN A 4 -6.541 -6.743 -4.706 1.00 1.00 O ATOM 45 CB ASN A 4 -3.803 -7.848 -3.820 1.00 1.00 C ATOM 46 CG ASN A 4 -2.299 -8.126 -3.827 1.00 1.00 C ATOM 47 OD1 ASN A 4 -1.560 -7.702 -2.953 1.00 1.00 O ATOM 48 ND2 ASN A 4 -1.888 -8.856 -4.860 1.00 1.00 N ATOM 0 H ASN A 4 -4.318 -5.569 -2.911 1.00 1.00 H new ATOM 0 HA ASN A 4 -3.366 -6.518 -5.453 1.00 1.00 H new ATOM 0 HB2 ASN A 4 -4.137 -7.663 -2.799 1.00 1.00 H new ATOM 0 HB3 ASN A 4 -4.340 -8.727 -4.177 1.00 1.00 H new ATOM 0 HD21 ASN A 4 -0.901 -9.093 -4.956 1.00 1.00 H new ATOM 0 HD22 ASN A 4 -2.560 -9.179 -5.556 1.00 1.00 H new ATOM 55 N LEU A 5 -5.458 -7.294 -6.612 1.00 1.00 N ATOM 56 CA LEU A 5 -6.675 -7.574 -7.354 1.00 1.00 C ATOM 57 C LEU A 5 -7.357 -8.808 -6.759 1.00 1.00 C ATOM 58 O LEU A 5 -8.306 -8.685 -5.987 1.00 1.00 O ATOM 59 CB LEU A 5 -6.376 -7.699 -8.849 1.00 1.00 C ATOM 60 CG LEU A 5 -7.173 -6.776 -9.773 1.00 1.00 C ATOM 61 CD1 LEU A 5 -8.669 -6.845 -9.462 1.00 1.00 C ATOM 62 CD2 LEU A 5 -6.641 -5.343 -9.708 1.00 1.00 C ATOM 0 H LEU A 5 -4.596 -7.424 -7.141 1.00 1.00 H new ATOM 0 HA LEU A 5 -7.376 -6.744 -7.261 1.00 1.00 H new ATOM 0 HB2 LEU A 5 -5.314 -7.507 -9.004 1.00 1.00 H new ATOM 0 HB3 LEU A 5 -6.561 -8.730 -9.151 1.00 1.00 H new ATOM 0 HG LEU A 5 -7.041 -7.124 -10.798 1.00 1.00 H new ATOM 0 HD11 LEU A 5 -9.211 -6.179 -10.133 1.00 1.00 H new ATOM 0 HD12 LEU A 5 -9.023 -7.867 -9.600 1.00 1.00 H new ATOM 0 HD13 LEU A 5 -8.841 -6.538 -8.430 1.00 1.00 H new ATOM 0 HD21 LEU A 5 -7.225 -4.708 -10.374 1.00 1.00 H new ATOM 0 HD22 LEU A 5 -6.723 -4.970 -8.687 1.00 1.00 H new ATOM 0 HD23 LEU A 5 -5.596 -5.329 -10.017 1.00 1.00 H new ATOM 74 N ARG A 6 -6.848 -9.969 -7.143 1.00 1.00 N ATOM 75 CA ARG A 6 -7.396 -11.224 -6.657 1.00 1.00 C ATOM 76 C ARG A 6 -7.734 -11.115 -5.169 1.00 1.00 C ATOM 77 O ARG A 6 -8.635 -11.796 -4.681 1.00 1.00 O ATOM 78 CB ARG A 6 -6.407 -12.373 -6.867 1.00 1.00 C ATOM 79 CG ARG A 6 -6.643 -13.062 -8.213 1.00 1.00 C ATOM 80 CD ARG A 6 -5.430 -12.901 -9.130 1.00 1.00 C ATOM 81 NE ARG A 6 -5.525 -13.848 -10.265 1.00 1.00 N ATOM 82 CZ ARG A 6 -5.053 -15.112 -10.238 1.00 1.00 C ATOM 83 NH1 ARG A 6 -4.449 -15.595 -9.132 1.00 1.00 N ATOM 84 NH2 ARG A 6 -5.193 -15.868 -11.311 1.00 1.00 N ATOM 0 H ARG A 6 -6.062 -10.067 -7.785 1.00 1.00 H new ATOM 0 HA ARG A 6 -8.304 -11.432 -7.224 1.00 1.00 H new ATOM 0 HB2 ARG A 6 -5.387 -11.992 -6.824 1.00 1.00 H new ATOM 0 HB3 ARG A 6 -6.511 -13.099 -6.060 1.00 1.00 H new ATOM 0 HG2 ARG A 6 -6.845 -14.121 -8.053 1.00 1.00 H new ATOM 0 HG3 ARG A 6 -7.525 -12.638 -8.693 1.00 1.00 H new ATOM 0 HD2 ARG A 6 -5.378 -11.878 -9.502 1.00 1.00 H new ATOM 0 HD3 ARG A 6 -4.513 -13.083 -8.569 1.00 1.00 H new ATOM 0 HE ARG A 6 -5.976 -13.524 -11.121 1.00 1.00 H new ATOM 0 HH11 ARG A 6 -4.346 -15.003 -8.307 1.00 1.00 H new ATOM 0 HH12 ARG A 6 -4.095 -16.552 -9.121 1.00 1.00 H new ATOM 0 HH21 ARG A 6 -5.652 -15.494 -12.142 1.00 1.00 H new ATOM 0 HH22 ARG A 6 -4.843 -16.826 -11.309 1.00 1.00 H new ATOM 97 N ARG A 7 -6.992 -10.253 -4.488 1.00 1.00 N ATOM 98 CA ARG A 7 -7.203 -10.045 -3.066 1.00 1.00 C ATOM 99 C ARG A 7 -8.554 -9.374 -2.822 1.00 1.00 C ATOM 100 O ARG A 7 -9.448 -9.967 -2.220 1.00 1.00 O ATOM 101 CB ARG A 7 -6.094 -9.178 -2.466 1.00 1.00 C ATOM 102 CG ARG A 7 -6.335 -8.933 -0.975 1.00 1.00 C ATOM 103 CD ARG A 7 -5.498 -9.885 -0.122 1.00 1.00 C ATOM 104 NE ARG A 7 -5.367 -9.351 1.251 1.00 1.00 N ATOM 105 CZ ARG A 7 -4.345 -9.641 2.083 1.00 1.00 C ATOM 106 NH1 ARG A 7 -3.352 -10.464 1.685 1.00 1.00 N ATOM 107 NH2 ARG A 7 -4.330 -9.107 3.289 1.00 1.00 N ATOM 0 H ARG A 7 -6.244 -9.691 -4.895 1.00 1.00 H new ATOM 0 HA ARG A 7 -7.187 -11.022 -2.582 1.00 1.00 H new ATOM 0 HB2 ARG A 7 -5.130 -9.666 -2.607 1.00 1.00 H new ATOM 0 HB3 ARG A 7 -6.048 -8.224 -2.992 1.00 1.00 H new ATOM 0 HG2 ARG A 7 -6.085 -7.901 -0.727 1.00 1.00 H new ATOM 0 HG3 ARG A 7 -7.392 -9.068 -0.747 1.00 1.00 H new ATOM 0 HD2 ARG A 7 -5.966 -10.869 -0.095 1.00 1.00 H new ATOM 0 HD3 ARG A 7 -4.511 -10.013 -0.567 1.00 1.00 H new ATOM 0 HE ARG A 7 -6.096 -8.723 1.591 1.00 1.00 H new ATOM 0 HH11 ARG A 7 -3.371 -10.871 0.750 1.00 1.00 H new ATOM 0 HH12 ARG A 7 -2.583 -10.679 2.319 1.00 1.00 H new ATOM 0 HH21 ARG A 7 -5.084 -8.485 3.581 1.00 1.00 H new ATOM 0 HH22 ARG A 7 -3.565 -9.316 3.930 1.00 1.00 H new ATOM 120 N CYS A 8 -8.662 -8.141 -3.300 1.00 1.00 N ATOM 121 CA CYS A 8 -9.891 -7.382 -3.139 1.00 1.00 C ATOM 122 C CYS A 8 -11.020 -8.142 -3.839 1.00 1.00 C ATOM 123 O CYS A 8 -12.171 -8.082 -3.411 1.00 1.00 O ATOM 124 CB CYS A 8 -9.747 -5.956 -3.672 1.00 1.00 C ATOM 125 SG CYS A 8 -9.876 -4.644 -2.402 1.00 1.00 S ATOM 0 H CYS A 8 -7.919 -7.650 -3.798 1.00 1.00 H new ATOM 0 HA CYS A 8 -10.125 -7.282 -2.079 1.00 1.00 H new ATOM 0 HB2 CYS A 8 -8.782 -5.865 -4.171 1.00 1.00 H new ATOM 0 HB3 CYS A 8 -10.514 -5.787 -4.428 1.00 1.00 H new ATOM 0 HG CYS A 8 -11.017 -4.033 -2.523 1.00 1.00 H new ATOM 130 N GLN A 9 -10.651 -8.839 -4.903 1.00 1.00 N ATOM 131 CA GLN A 9 -11.618 -9.608 -5.666 1.00 1.00 C ATOM 132 C GLN A 9 -12.195 -10.735 -4.807 1.00 1.00 C ATOM 133 O GLN A 9 -13.374 -10.717 -4.463 1.00 1.00 O ATOM 134 CB GLN A 9 -10.991 -10.162 -6.949 1.00 1.00 C ATOM 135 CG GLN A 9 -10.655 -9.034 -7.925 1.00 1.00 C ATOM 136 CD GLN A 9 -10.744 -9.516 -9.374 1.00 1.00 C ATOM 137 OE1 GLN A 9 -9.848 -10.155 -9.898 1.00 1.00 O ATOM 138 NE2 GLN A 9 -11.876 -9.179 -9.986 1.00 1.00 N ATOM 0 H GLN A 9 -9.695 -8.887 -5.255 1.00 1.00 H new ATOM 0 HA GLN A 9 -12.432 -8.945 -5.957 1.00 1.00 H new ATOM 0 HB2 GLN A 9 -10.086 -10.718 -6.705 1.00 1.00 H new ATOM 0 HB3 GLN A 9 -11.679 -10.863 -7.421 1.00 1.00 H new ATOM 0 HG2 GLN A 9 -11.341 -8.201 -7.773 1.00 1.00 H new ATOM 0 HG3 GLN A 9 -9.651 -8.661 -7.723 1.00 1.00 H new ATOM 0 HE21 GLN A 9 -12.585 -8.642 -9.487 1.00 1.00 H new ATOM 0 HE22 GLN A 9 -12.035 -9.458 -10.954 1.00 1.00 H new ATOM 147 N LEU A 10 -11.335 -11.693 -4.487 1.00 1.00 N ATOM 148 CA LEU A 10 -11.745 -12.826 -3.676 1.00 1.00 C ATOM 149 C LEU A 10 -12.472 -12.320 -2.430 1.00 1.00 C ATOM 150 O LEU A 10 -13.361 -12.991 -1.909 1.00 1.00 O ATOM 151 CB LEU A 10 -10.545 -13.723 -3.366 1.00 1.00 C ATOM 152 CG LEU A 10 -9.568 -13.197 -2.313 1.00 1.00 C ATOM 153 CD1 LEU A 10 -10.166 -13.301 -0.907 1.00 1.00 C ATOM 154 CD2 LEU A 10 -8.215 -13.906 -2.415 1.00 1.00 C ATOM 0 H LEU A 10 -10.357 -11.707 -4.775 1.00 1.00 H new ATOM 0 HA LEU A 10 -12.450 -13.452 -4.224 1.00 1.00 H new ATOM 0 HB2 LEU A 10 -10.917 -14.693 -3.035 1.00 1.00 H new ATOM 0 HB3 LEU A 10 -9.994 -13.892 -4.291 1.00 1.00 H new ATOM 0 HG LEU A 10 -9.392 -12.139 -2.510 1.00 1.00 H new ATOM 0 HD11 LEU A 10 -9.450 -12.920 -0.178 1.00 1.00 H new ATOM 0 HD12 LEU A 10 -11.082 -12.713 -0.857 1.00 1.00 H new ATOM 0 HD13 LEU A 10 -10.391 -14.344 -0.684 1.00 1.00 H new ATOM 0 HD21 LEU A 10 -7.540 -13.513 -1.655 1.00 1.00 H new ATOM 0 HD22 LEU A 10 -8.352 -14.976 -2.260 1.00 1.00 H new ATOM 0 HD23 LEU A 10 -7.788 -13.735 -3.403 1.00 1.00 H new ATOM 166 N SER A 11 -12.067 -11.137 -1.987 1.00 1.00 N ATOM 167 CA SER A 11 -12.669 -10.532 -0.811 1.00 1.00 C ATOM 168 C SER A 11 -14.147 -10.234 -1.076 1.00 1.00 C ATOM 169 O SER A 11 -15.008 -10.587 -0.273 1.00 1.00 O ATOM 170 CB SER A 11 -11.932 -9.254 -0.411 1.00 1.00 C ATOM 171 OG SER A 11 -12.323 -8.793 0.877 1.00 1.00 O ATOM 0 H SER A 11 -11.330 -10.582 -2.422 1.00 1.00 H new ATOM 0 HA SER A 11 -12.590 -11.237 0.016 1.00 1.00 H new ATOM 0 HB2 SER A 11 -10.858 -9.438 -0.419 1.00 1.00 H new ATOM 0 HB3 SER A 11 -12.128 -8.476 -1.149 1.00 1.00 H new ATOM 0 HG SER A 11 -11.828 -7.976 1.096 1.00 1.00 H new ATOM 177 N CYS A 12 -14.392 -9.583 -2.203 1.00 1.00 N ATOM 178 CA CYS A 12 -15.749 -9.232 -2.584 1.00 1.00 C ATOM 179 C CYS A 12 -16.525 -10.524 -2.849 1.00 1.00 C ATOM 180 O CYS A 12 -17.666 -10.668 -2.415 1.00 1.00 O ATOM 181 CB CYS A 12 -15.775 -8.294 -3.792 1.00 1.00 C ATOM 182 SG CYS A 12 -15.140 -6.609 -3.471 1.00 1.00 S ATOM 0 H CYS A 12 -13.674 -9.289 -2.865 1.00 1.00 H new ATOM 0 HA CYS A 12 -16.225 -8.683 -1.771 1.00 1.00 H new ATOM 0 HB2 CYS A 12 -15.188 -8.741 -4.594 1.00 1.00 H new ATOM 0 HB3 CYS A 12 -16.801 -8.218 -4.153 1.00 1.00 H new ATOM 0 HG CYS A 12 -15.816 -6.068 -2.501 1.00 1.00 H new ATOM 187 N ARG A 13 -15.873 -11.434 -3.559 1.00 1.00 N ATOM 188 CA ARG A 13 -16.487 -12.710 -3.887 1.00 1.00 C ATOM 189 C ARG A 13 -17.134 -13.320 -2.643 1.00 1.00 C ATOM 190 O ARG A 13 -18.072 -14.110 -2.752 1.00 1.00 O ATOM 191 CB ARG A 13 -15.455 -13.689 -4.450 1.00 1.00 C ATOM 192 CG ARG A 13 -16.112 -14.694 -5.396 1.00 1.00 C ATOM 193 CD ARG A 13 -15.181 -15.876 -5.672 1.00 1.00 C ATOM 194 NE ARG A 13 -15.364 -16.917 -4.636 1.00 1.00 N ATOM 195 CZ ARG A 13 -15.107 -18.228 -4.827 1.00 1.00 C ATOM 196 NH1 ARG A 13 -14.652 -18.672 -6.019 1.00 1.00 N ATOM 197 NH2 ARG A 13 -15.304 -19.072 -3.830 1.00 1.00 N ATOM 0 H ARG A 13 -14.925 -11.313 -3.916 1.00 1.00 H new ATOM 0 HA ARG A 13 -17.248 -12.528 -4.645 1.00 1.00 H new ATOM 0 HB2 ARG A 13 -14.678 -13.139 -4.981 1.00 1.00 H new ATOM 0 HB3 ARG A 13 -14.967 -14.219 -3.632 1.00 1.00 H new ATOM 0 HG2 ARG A 13 -17.044 -15.054 -4.960 1.00 1.00 H new ATOM 0 HG3 ARG A 13 -16.369 -14.202 -6.334 1.00 1.00 H new ATOM 0 HD2 ARG A 13 -15.390 -16.292 -6.658 1.00 1.00 H new ATOM 0 HD3 ARG A 13 -14.145 -15.539 -5.681 1.00 1.00 H new ATOM 0 HE ARG A 13 -15.706 -16.625 -3.720 1.00 1.00 H new ATOM 0 HH11 ARG A 13 -14.500 -18.015 -6.784 1.00 1.00 H new ATOM 0 HH12 ARG A 13 -14.460 -19.665 -6.154 1.00 1.00 H new ATOM 0 HH21 ARG A 13 -15.646 -18.730 -2.932 1.00 1.00 H new ATOM 0 HH22 ARG A 13 -15.115 -20.066 -3.958 1.00 1.00 H new ATOM 210 N SER A 14 -16.610 -12.932 -1.491 1.00 1.00 N ATOM 211 CA SER A 14 -17.128 -13.432 -0.227 1.00 1.00 C ATOM 212 C SER A 14 -18.639 -13.205 -0.152 1.00 1.00 C ATOM 213 O SER A 14 -19.382 -14.077 0.290 1.00 1.00 O ATOM 214 CB SER A 14 -16.430 -12.761 0.954 1.00 1.00 C ATOM 215 OG SER A 14 -16.844 -13.313 2.200 1.00 1.00 O ATOM 0 H SER A 14 -15.832 -12.278 -1.405 1.00 1.00 H new ATOM 0 HA SER A 14 -16.927 -14.502 -0.173 1.00 1.00 H new ATOM 0 HB2 SER A 14 -15.351 -12.872 0.849 1.00 1.00 H new ATOM 0 HB3 SER A 14 -16.643 -11.692 0.942 1.00 1.00 H new ATOM 0 HG SER A 14 -16.375 -12.859 2.931 1.00 1.00 H new ATOM 221 N LEU A 15 -19.049 -12.024 -0.597 1.00 1.00 N ATOM 222 CA LEU A 15 -20.458 -11.671 -0.585 1.00 1.00 C ATOM 223 C LEU A 15 -21.170 -12.389 -1.733 1.00 1.00 C ATOM 224 O LEU A 15 -22.386 -12.568 -1.700 1.00 1.00 O ATOM 225 CB LEU A 15 -20.631 -10.151 -0.612 1.00 1.00 C ATOM 226 CG LEU A 15 -21.033 -9.498 0.707 1.00 1.00 C ATOM 227 CD1 LEU A 15 -19.966 -9.725 1.780 1.00 1.00 C ATOM 228 CD2 LEU A 15 -21.345 -8.013 0.514 1.00 1.00 C ATOM 0 H LEU A 15 -18.431 -11.302 -0.967 1.00 1.00 H new ATOM 0 HA LEU A 15 -20.925 -12.006 0.341 1.00 1.00 H new ATOM 0 HB2 LEU A 15 -19.694 -9.705 -0.944 1.00 1.00 H new ATOM 0 HB3 LEU A 15 -21.384 -9.905 -1.360 1.00 1.00 H new ATOM 0 HG LEU A 15 -21.948 -9.975 1.057 1.00 1.00 H new ATOM 0 HD11 LEU A 15 -20.278 -9.249 2.710 1.00 1.00 H new ATOM 0 HD12 LEU A 15 -19.838 -10.795 1.945 1.00 1.00 H new ATOM 0 HD13 LEU A 15 -19.021 -9.293 1.451 1.00 1.00 H new ATOM 0 HD21 LEU A 15 -21.629 -7.573 1.470 1.00 1.00 H new ATOM 0 HD22 LEU A 15 -20.463 -7.503 0.128 1.00 1.00 H new ATOM 0 HD23 LEU A 15 -22.167 -7.903 -0.194 1.00 1.00 H new ATOM 240 N GLY A 16 -20.380 -12.782 -2.722 1.00 1.00 N ATOM 241 CA GLY A 16 -20.918 -13.478 -3.878 1.00 1.00 C ATOM 242 C GLY A 16 -20.724 -12.655 -5.153 1.00 1.00 C ATOM 243 O GLY A 16 -20.557 -13.211 -6.237 1.00 1.00 O ATOM 0 H GLY A 16 -19.371 -12.631 -2.746 1.00 1.00 H new ATOM 0 HA2 GLY A 16 -20.426 -14.445 -3.986 1.00 1.00 H new ATOM 0 HA3 GLY A 16 -21.979 -13.676 -3.727 1.00 1.00 H new ATOM 247 N LEU A 17 -20.752 -11.340 -4.981 1.00 1.00 N ATOM 248 CA LEU A 17 -20.580 -10.435 -6.105 1.00 1.00 C ATOM 249 C LEU A 17 -19.117 -10.455 -6.550 1.00 1.00 C ATOM 250 O LEU A 17 -18.340 -11.300 -6.107 1.00 1.00 O ATOM 251 CB LEU A 17 -21.097 -9.039 -5.751 1.00 1.00 C ATOM 252 CG LEU A 17 -20.151 -8.161 -4.928 1.00 1.00 C ATOM 253 CD1 LEU A 17 -20.726 -6.756 -4.746 1.00 1.00 C ATOM 254 CD2 LEU A 17 -19.815 -8.823 -3.589 1.00 1.00 C ATOM 0 H LEU A 17 -20.891 -10.881 -4.081 1.00 1.00 H new ATOM 0 HA LEU A 17 -21.176 -10.765 -6.956 1.00 1.00 H new ATOM 0 HB2 LEU A 17 -21.333 -8.515 -6.677 1.00 1.00 H new ATOM 0 HB3 LEU A 17 -22.031 -9.148 -5.200 1.00 1.00 H new ATOM 0 HG LEU A 17 -19.216 -8.056 -5.478 1.00 1.00 H new ATOM 0 HD11 LEU A 17 -20.034 -6.153 -4.158 1.00 1.00 H new ATOM 0 HD12 LEU A 17 -20.871 -6.293 -5.722 1.00 1.00 H new ATOM 0 HD13 LEU A 17 -21.683 -6.819 -4.228 1.00 1.00 H new ATOM 0 HD21 LEU A 17 -19.142 -8.179 -3.024 1.00 1.00 H new ATOM 0 HD22 LEU A 17 -20.732 -8.978 -3.020 1.00 1.00 H new ATOM 0 HD23 LEU A 17 -19.332 -9.784 -3.769 1.00 1.00 H new ATOM 266 N LEU A 18 -18.784 -9.513 -7.422 1.00 1.00 N ATOM 267 CA LEU A 18 -17.427 -9.410 -7.932 1.00 1.00 C ATOM 268 C LEU A 18 -16.776 -8.139 -7.388 1.00 1.00 C ATOM 269 O LEU A 18 -17.469 -7.206 -6.985 1.00 1.00 O ATOM 270 CB LEU A 18 -17.421 -9.499 -9.460 1.00 1.00 C ATOM 271 CG LEU A 18 -17.413 -8.166 -10.208 1.00 1.00 C ATOM 272 CD1 LEU A 18 -16.058 -7.921 -10.879 1.00 1.00 C ATOM 273 CD2 LEU A 18 -18.569 -8.089 -11.208 1.00 1.00 C ATOM 0 H LEU A 18 -19.431 -8.815 -7.788 1.00 1.00 H new ATOM 0 HA LEU A 18 -16.825 -10.249 -7.584 1.00 1.00 H new ATOM 0 HB2 LEU A 18 -16.546 -10.071 -9.768 1.00 1.00 H new ATOM 0 HB3 LEU A 18 -18.298 -10.065 -9.775 1.00 1.00 H new ATOM 0 HG LEU A 18 -17.563 -7.367 -9.481 1.00 1.00 H new ATOM 0 HD11 LEU A 18 -16.079 -6.966 -11.404 1.00 1.00 H new ATOM 0 HD12 LEU A 18 -15.275 -7.901 -10.121 1.00 1.00 H new ATOM 0 HD13 LEU A 18 -15.854 -8.722 -11.590 1.00 1.00 H new ATOM 0 HD21 LEU A 18 -18.539 -7.130 -11.726 1.00 1.00 H new ATOM 0 HD22 LEU A 18 -18.476 -8.897 -11.934 1.00 1.00 H new ATOM 0 HD23 LEU A 18 -19.516 -8.185 -10.677 1.00 1.00 H new ATOM 285 N GLY A 19 -15.452 -8.140 -7.393 1.00 1.00 N ATOM 286 CA GLY A 19 -14.699 -6.997 -6.906 1.00 1.00 C ATOM 287 C GLY A 19 -13.485 -6.720 -7.795 1.00 1.00 C ATOM 288 O GLY A 19 -13.188 -7.491 -8.706 1.00 1.00 O ATOM 0 H GLY A 19 -14.880 -8.916 -7.727 1.00 1.00 H new ATOM 0 HA2 GLY A 19 -15.343 -6.118 -6.879 1.00 1.00 H new ATOM 0 HA3 GLY A 19 -14.370 -7.183 -5.883 1.00 1.00 H new ATOM 292 N LYS A 20 -12.815 -5.615 -7.499 1.00 1.00 N ATOM 293 CA LYS A 20 -11.640 -5.226 -8.260 1.00 1.00 C ATOM 294 C LYS A 20 -10.934 -4.073 -7.544 1.00 1.00 C ATOM 295 O LYS A 20 -11.530 -3.398 -6.707 1.00 1.00 O ATOM 296 CB LYS A 20 -12.021 -4.910 -9.707 1.00 1.00 C ATOM 297 CG LYS A 20 -12.643 -3.517 -9.819 1.00 1.00 C ATOM 298 CD LYS A 20 -11.569 -2.457 -10.079 1.00 1.00 C ATOM 299 CE LYS A 20 -11.581 -2.013 -11.543 1.00 1.00 C ATOM 300 NZ LYS A 20 -10.281 -1.408 -11.912 1.00 1.00 N ATOM 0 H LYS A 20 -13.064 -4.977 -6.743 1.00 1.00 H new ATOM 0 HA LYS A 20 -10.930 -6.051 -8.314 1.00 1.00 H new ATOM 0 HB2 LYS A 20 -11.136 -4.969 -10.341 1.00 1.00 H new ATOM 0 HB3 LYS A 20 -12.725 -5.657 -10.073 1.00 1.00 H new ATOM 0 HG2 LYS A 20 -13.374 -3.505 -10.627 1.00 1.00 H new ATOM 0 HG3 LYS A 20 -13.179 -3.279 -8.900 1.00 1.00 H new ATOM 0 HD2 LYS A 20 -11.739 -1.596 -9.433 1.00 1.00 H new ATOM 0 HD3 LYS A 20 -10.588 -2.858 -9.825 1.00 1.00 H new ATOM 0 HE2 LYS A 20 -11.787 -2.868 -12.187 1.00 1.00 H new ATOM 0 HE3 LYS A 20 -12.383 -1.293 -11.704 1.00 1.00 H new ATOM 0 HZ1 LYS A 20 -10.436 -0.443 -12.268 1.00 1.00 H new ATOM 0 HZ2 LYS A 20 -9.664 -1.374 -11.075 1.00 1.00 H new ATOM 0 HZ3 LYS A 20 -9.829 -1.982 -12.652 1.00 1.00 H new ATOM 313 N CYS A 21 -9.672 -3.881 -7.900 1.00 1.00 N ATOM 314 CA CYS A 21 -8.878 -2.823 -7.303 1.00 1.00 C ATOM 315 C CYS A 21 -8.889 -1.621 -8.250 1.00 1.00 C ATOM 316 O CYS A 21 -8.356 -1.693 -9.357 1.00 1.00 O ATOM 317 CB CYS A 21 -7.453 -3.288 -6.993 1.00 1.00 C ATOM 318 SG CYS A 21 -7.258 -4.124 -5.376 1.00 1.00 S ATOM 0 H CYS A 21 -9.180 -4.442 -8.596 1.00 1.00 H new ATOM 0 HA CYS A 21 -9.314 -2.537 -6.346 1.00 1.00 H new ATOM 0 HB2 CYS A 21 -7.128 -3.968 -7.780 1.00 1.00 H new ATOM 0 HB3 CYS A 21 -6.789 -2.424 -7.023 1.00 1.00 H new ATOM 323 N ILE A 22 -9.503 -0.544 -7.782 1.00 1.00 N ATOM 324 CA ILE A 22 -9.591 0.668 -8.573 1.00 1.00 C ATOM 325 C ILE A 22 -8.562 1.679 -8.064 1.00 1.00 C ATOM 326 O ILE A 22 -8.735 2.260 -6.993 1.00 1.00 O ATOM 327 CB ILE A 22 -11.025 1.200 -8.578 1.00 1.00 C ATOM 328 CG1 ILE A 22 -11.737 0.847 -9.887 1.00 1.00 C ATOM 329 CG2 ILE A 22 -11.052 2.704 -8.298 1.00 1.00 C ATOM 330 CD1 ILE A 22 -13.174 0.402 -9.626 1.00 1.00 C ATOM 0 H ILE A 22 -9.944 -0.487 -6.864 1.00 1.00 H new ATOM 0 HA ILE A 22 -9.348 0.462 -9.615 1.00 1.00 H new ATOM 0 HB ILE A 22 -11.573 0.712 -7.772 1.00 1.00 H new ATOM 0 HG12 ILE A 22 -11.735 1.712 -10.551 1.00 1.00 H new ATOM 0 HG13 ILE A 22 -11.194 0.052 -10.398 1.00 1.00 H new ATOM 0 HG21 ILE A 22 -12.083 3.057 -8.307 1.00 1.00 H new ATOM 0 HG22 ILE A 22 -10.610 2.900 -7.321 1.00 1.00 H new ATOM 0 HG23 ILE A 22 -10.482 3.227 -9.066 1.00 1.00 H new ATOM 0 HD11 ILE A 22 -13.657 0.157 -10.572 1.00 1.00 H new ATOM 0 HD12 ILE A 22 -13.171 -0.477 -8.982 1.00 1.00 H new ATOM 0 HD13 ILE A 22 -13.721 1.208 -9.137 1.00 1.00 H new ATOM 342 N GLY A 23 -7.513 1.856 -8.854 1.00 1.00 N ATOM 343 CA GLY A 23 -6.454 2.784 -8.498 1.00 1.00 C ATOM 344 C GLY A 23 -5.811 2.398 -7.164 1.00 1.00 C ATOM 345 O GLY A 23 -4.887 1.588 -7.130 1.00 1.00 O ATOM 0 H GLY A 23 -7.374 1.371 -9.741 1.00 1.00 H new ATOM 0 HA2 GLY A 23 -5.696 2.794 -9.281 1.00 1.00 H new ATOM 0 HA3 GLY A 23 -6.858 3.794 -8.432 1.00 1.00 H new ATOM 349 N VAL A 24 -6.326 2.995 -6.099 1.00 1.00 N ATOM 350 CA VAL A 24 -5.812 2.724 -4.767 1.00 1.00 C ATOM 351 C VAL A 24 -6.966 2.295 -3.858 1.00 1.00 C ATOM 352 O VAL A 24 -6.821 2.263 -2.637 1.00 1.00 O ATOM 353 CB VAL A 24 -5.055 3.943 -4.239 1.00 1.00 C ATOM 354 CG1 VAL A 24 -6.023 5.029 -3.767 1.00 1.00 C ATOM 355 CG2 VAL A 24 -4.087 3.546 -3.122 1.00 1.00 C ATOM 0 H VAL A 24 -7.094 3.665 -6.131 1.00 1.00 H new ATOM 0 HA VAL A 24 -5.096 1.902 -4.794 1.00 1.00 H new ATOM 0 HB VAL A 24 -4.468 4.354 -5.060 1.00 1.00 H new ATOM 0 HG11 VAL A 24 -5.458 5.884 -3.397 1.00 1.00 H new ATOM 0 HG12 VAL A 24 -6.652 5.343 -4.600 1.00 1.00 H new ATOM 0 HG13 VAL A 24 -6.650 4.635 -2.967 1.00 1.00 H new ATOM 0 HG21 VAL A 24 -3.561 4.431 -2.764 1.00 1.00 H new ATOM 0 HG22 VAL A 24 -4.645 3.098 -2.300 1.00 1.00 H new ATOM 0 HG23 VAL A 24 -3.365 2.826 -3.506 1.00 1.00 H new ATOM 365 N LYS A 25 -8.089 1.983 -4.488 1.00 1.00 N ATOM 366 CA LYS A 25 -9.267 1.560 -3.752 1.00 1.00 C ATOM 367 C LYS A 25 -10.013 0.494 -4.557 1.00 1.00 C ATOM 368 O LYS A 25 -10.267 0.676 -5.747 1.00 1.00 O ATOM 369 CB LYS A 25 -10.130 2.766 -3.381 1.00 1.00 C ATOM 370 CG LYS A 25 -9.902 3.180 -1.927 1.00 1.00 C ATOM 371 CD LYS A 25 -10.209 4.665 -1.723 1.00 1.00 C ATOM 372 CE LYS A 25 -11.709 4.937 -1.848 1.00 1.00 C ATOM 373 NZ LYS A 25 -12.279 5.308 -0.533 1.00 1.00 N ATOM 0 H LYS A 25 -8.208 2.015 -5.501 1.00 1.00 H new ATOM 0 HA LYS A 25 -8.979 1.101 -2.806 1.00 1.00 H new ATOM 0 HB2 LYS A 25 -9.896 3.601 -4.041 1.00 1.00 H new ATOM 0 HB3 LYS A 25 -11.182 2.525 -3.533 1.00 1.00 H new ATOM 0 HG2 LYS A 25 -10.535 2.581 -1.272 1.00 1.00 H new ATOM 0 HG3 LYS A 25 -8.869 2.977 -1.645 1.00 1.00 H new ATOM 0 HD2 LYS A 25 -9.859 4.981 -0.740 1.00 1.00 H new ATOM 0 HD3 LYS A 25 -9.666 5.257 -2.460 1.00 1.00 H new ATOM 0 HE2 LYS A 25 -11.881 5.740 -2.565 1.00 1.00 H new ATOM 0 HE3 LYS A 25 -12.214 4.052 -2.234 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 -13.298 5.489 -0.635 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 -12.132 4.530 0.141 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 -11.808 6.166 -0.180 1.00 1.00 H new ATOM 386 N CYS A 26 -10.342 -0.591 -3.879 1.00 1.00 N ATOM 387 CA CYS A 26 -11.053 -1.683 -4.516 1.00 1.00 C ATOM 388 C CYS A 26 -12.541 -1.551 -4.181 1.00 1.00 C ATOM 389 O CYS A 26 -12.899 -0.973 -3.158 1.00 1.00 O ATOM 390 CB CYS A 26 -10.494 -3.045 -4.097 1.00 1.00 C ATOM 391 SG CYS A 26 -10.525 -3.364 -2.295 1.00 1.00 S ATOM 0 H CYS A 26 -10.129 -0.739 -2.892 1.00 1.00 H new ATOM 0 HA CYS A 26 -10.918 -1.624 -5.596 1.00 1.00 H new ATOM 0 HB2 CYS A 26 -11.063 -3.826 -4.600 1.00 1.00 H new ATOM 0 HB3 CYS A 26 -9.465 -3.124 -4.448 1.00 1.00 H new ATOM 0 HG CYS A 26 -9.730 -4.354 -2.016 1.00 1.00 H new ATOM 396 N GLU A 27 -13.365 -2.096 -5.065 1.00 1.00 N ATOM 397 CA GLU A 27 -14.804 -2.045 -4.876 1.00 1.00 C ATOM 398 C GLU A 27 -15.433 -3.396 -5.222 1.00 1.00 C ATOM 399 O GLU A 27 -14.781 -4.256 -5.812 1.00 1.00 O ATOM 400 CB GLU A 27 -15.425 -0.921 -5.706 1.00 1.00 C ATOM 401 CG GLU A 27 -15.369 -1.245 -7.199 1.00 1.00 C ATOM 402 CD GLU A 27 -16.257 -0.293 -8.003 1.00 1.00 C ATOM 403 OE1 GLU A 27 -16.144 0.930 -7.853 1.00 1.00 O ATOM 404 OE2 GLU A 27 -17.087 -0.866 -8.806 1.00 1.00 O ATOM 0 H GLU A 27 -13.063 -2.575 -5.913 1.00 1.00 H new ATOM 0 HA GLU A 27 -15.007 -1.831 -3.827 1.00 1.00 H new ATOM 0 HB2 GLU A 27 -16.461 -0.770 -5.402 1.00 1.00 H new ATOM 0 HB3 GLU A 27 -14.897 0.013 -5.513 1.00 1.00 H new ATOM 0 HG2 GLU A 27 -14.340 -1.173 -7.552 1.00 1.00 H new ATOM 0 HG3 GLU A 27 -15.691 -2.273 -7.363 1.00 1.00 H new ATOM 412 N CYS A 28 -16.694 -3.540 -4.845 1.00 1.00 N ATOM 413 CA CYS A 28 -17.419 -4.772 -5.110 1.00 1.00 C ATOM 414 C CYS A 28 -18.718 -4.419 -5.834 1.00 1.00 C ATOM 415 O CYS A 28 -19.437 -3.511 -5.422 1.00 1.00 O ATOM 416 CB CYS A 28 -17.681 -5.561 -3.824 1.00 1.00 C ATOM 417 SG CYS A 28 -16.195 -5.878 -2.803 1.00 1.00 S ATOM 0 H CYS A 28 -17.233 -2.824 -4.358 1.00 1.00 H new ATOM 0 HA CYS A 28 -16.816 -5.422 -5.743 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -18.409 -5.017 -3.222 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -18.135 -6.517 -4.087 1.00 1.00 H new ATOM 0 HG CYS A 28 -15.195 -6.184 -3.575 1.00 1.00 H new ATOM 422 N VAL A 29 -18.979 -5.155 -6.905 1.00 1.00 N ATOM 423 CA VAL A 29 -20.178 -4.931 -7.693 1.00 1.00 C ATOM 424 C VAL A 29 -20.637 -6.257 -8.305 1.00 1.00 C ATOM 425 O VAL A 29 -19.817 -7.119 -8.613 1.00 1.00 O ATOM 426 CB VAL A 29 -19.921 -3.846 -8.742 1.00 1.00 C ATOM 427 CG1 VAL A 29 -19.635 -2.498 -8.077 1.00 1.00 C ATOM 428 CG2 VAL A 29 -18.779 -4.251 -9.679 1.00 1.00 C ATOM 0 H VAL A 29 -18.380 -5.907 -7.245 1.00 1.00 H new ATOM 0 HA VAL A 29 -20.987 -4.567 -7.060 1.00 1.00 H new ATOM 0 HB VAL A 29 -20.824 -3.737 -9.342 1.00 1.00 H new ATOM 0 HG11 VAL A 29 -19.456 -1.745 -8.844 1.00 1.00 H new ATOM 0 HG12 VAL A 29 -20.491 -2.202 -7.471 1.00 1.00 H new ATOM 0 HG13 VAL A 29 -18.754 -2.585 -7.442 1.00 1.00 H new ATOM 0 HG21 VAL A 29 -18.616 -3.464 -10.415 1.00 1.00 H new ATOM 0 HG22 VAL A 29 -17.868 -4.400 -9.099 1.00 1.00 H new ATOM 0 HG23 VAL A 29 -19.039 -5.178 -10.190 1.00 1.00 H new ATOM 438 N LYS A 30 -21.946 -6.376 -8.464 1.00 1.00 N ATOM 439 CA LYS A 30 -22.525 -7.582 -9.031 1.00 1.00 C ATOM 440 C LYS A 30 -22.196 -7.645 -10.525 1.00 1.00 C ATOM 441 O LYS A 30 -21.594 -6.721 -11.070 1.00 1.00 O ATOM 442 CB LYS A 30 -24.023 -7.653 -8.728 1.00 1.00 C ATOM 443 CG LYS A 30 -24.412 -9.045 -8.217 1.00 1.00 C ATOM 444 CD LYS A 30 -23.853 -9.289 -6.813 1.00 1.00 C ATOM 445 CE LYS A 30 -24.935 -9.840 -5.883 1.00 1.00 C ATOM 446 NZ LYS A 30 -24.724 -11.284 -5.640 1.00 1.00 N ATOM 0 H LYS A 30 -22.623 -5.657 -8.210 1.00 1.00 H new ATOM 0 HA LYS A 30 -22.089 -8.468 -8.569 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -24.283 -6.902 -7.983 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -24.592 -7.420 -9.628 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -25.498 -9.141 -8.202 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -24.034 -9.806 -8.900 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -23.021 -9.991 -6.865 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -23.459 -8.357 -6.407 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -24.919 -9.300 -4.936 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -25.919 -9.680 -6.325 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -25.467 -11.642 -5.007 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -24.762 -11.797 -6.544 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -23.794 -11.429 -5.199 1.00 1.00 H new