USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=5 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 3 CYS SG : rot 136:sc= -27.5! USER MOD Set 1.2: A 21 CYS SG : rot 161:sc= -24! USER MOD Single : A 4 ASN : amide:sc= -2.01! K(o=-2!,f=-1.4) USER MOD Single : A 9 GLN : amide:sc= -3.34! C(o=-3.3!,f=-11!) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot -107:sc= 1.04 USER MOD Single : A 20 LYS NZ :NH3+ -168:sc= -3.64! (180deg=-4.59!) 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 -2.585 -2.142 -5.071 1.00 1.00 N ATOM 32 CA CYS A 3 -3.541 -2.662 -4.107 1.00 1.00 C ATOM 33 C CYS A 3 -3.784 -4.139 -4.423 1.00 1.00 C ATOM 34 O CYS A 3 -3.659 -4.562 -5.570 1.00 1.00 O ATOM 35 CB CYS A 3 -4.840 -1.855 -4.107 1.00 1.00 C ATOM 36 SG CYS A 3 -6.005 -2.280 -5.454 1.00 1.00 S ATOM 0 HA CYS A 3 -3.135 -2.569 -3.100 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -5.343 -2.001 -3.151 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -4.594 -0.796 -4.179 1.00 1.00 H new ATOM 0 HG CYS A 3 -7.210 -2.365 -4.974 1.00 1.00 H new ATOM 41 N ASN A 4 -4.129 -4.884 -3.381 1.00 1.00 N ATOM 42 CA ASN A 4 -4.392 -6.305 -3.534 1.00 1.00 C ATOM 43 C ASN A 4 -5.693 -6.499 -4.314 1.00 1.00 C ATOM 44 O ASN A 4 -6.759 -6.657 -3.719 1.00 1.00 O ATOM 45 CB ASN A 4 -4.549 -6.986 -2.172 1.00 1.00 C ATOM 46 CG ASN A 4 -3.440 -8.012 -1.939 1.00 1.00 C ATOM 47 OD1 ASN A 4 -2.724 -7.977 -0.951 1.00 1.00 O ATOM 48 ND2 ASN A 4 -3.334 -8.923 -2.901 1.00 1.00 N ATOM 0 H ASN A 4 -4.232 -4.530 -2.430 1.00 1.00 H new ATOM 0 HA ASN A 4 -3.549 -6.748 -4.063 1.00 1.00 H new ATOM 0 HB2 ASN A 4 -4.526 -6.235 -1.382 1.00 1.00 H new ATOM 0 HB3 ASN A 4 -5.521 -7.477 -2.117 1.00 1.00 H new ATOM 0 HD21 ASN A 4 -2.621 -9.650 -2.839 1.00 1.00 H new ATOM 0 HD22 ASN A 4 -3.966 -8.895 -3.701 1.00 1.00 H new ATOM 55 N LEU A 5 -5.566 -6.478 -5.632 1.00 1.00 N ATOM 56 CA LEU A 5 -6.720 -6.648 -6.498 1.00 1.00 C ATOM 57 C LEU A 5 -7.292 -8.056 -6.309 1.00 1.00 C ATOM 58 O LEU A 5 -8.402 -8.217 -5.809 1.00 1.00 O ATOM 59 CB LEU A 5 -6.355 -6.322 -7.948 1.00 1.00 C ATOM 60 CG LEU A 5 -7.363 -6.765 -9.010 1.00 1.00 C ATOM 61 CD1 LEU A 5 -7.549 -5.680 -10.074 1.00 1.00 C ATOM 62 CD2 LEU A 5 -6.964 -8.108 -9.623 1.00 1.00 C ATOM 0 H LEU A 5 -4.681 -6.346 -6.122 1.00 1.00 H new ATOM 0 HA LEU A 5 -7.507 -5.945 -6.226 1.00 1.00 H new ATOM 0 HB2 LEU A 5 -6.218 -5.244 -8.033 1.00 1.00 H new ATOM 0 HB3 LEU A 5 -5.394 -6.785 -8.173 1.00 1.00 H new ATOM 0 HG LEU A 5 -8.328 -6.910 -8.525 1.00 1.00 H new ATOM 0 HD11 LEU A 5 -8.270 -6.019 -10.817 1.00 1.00 H new ATOM 0 HD12 LEU A 5 -7.915 -4.768 -9.603 1.00 1.00 H new ATOM 0 HD13 LEU A 5 -6.594 -5.480 -10.560 1.00 1.00 H new ATOM 0 HD21 LEU A 5 -7.699 -8.398 -10.374 1.00 1.00 H new ATOM 0 HD22 LEU A 5 -5.983 -8.018 -10.090 1.00 1.00 H new ATOM 0 HD23 LEU A 5 -6.925 -8.867 -8.842 1.00 1.00 H new ATOM 74 N ARG A 6 -6.504 -9.041 -6.720 1.00 1.00 N ATOM 75 CA ARG A 6 -6.915 -10.428 -6.602 1.00 1.00 C ATOM 76 C ARG A 6 -7.556 -10.677 -5.236 1.00 1.00 C ATOM 77 O ARG A 6 -8.558 -11.384 -5.135 1.00 1.00 O ATOM 78 CB ARG A 6 -5.726 -11.374 -6.782 1.00 1.00 C ATOM 79 CG ARG A 6 -4.481 -10.826 -6.081 1.00 1.00 C ATOM 80 CD ARG A 6 -3.349 -10.591 -7.083 1.00 1.00 C ATOM 81 NE ARG A 6 -2.985 -9.156 -7.107 1.00 1.00 N ATOM 82 CZ ARG A 6 -1.783 -8.689 -7.504 1.00 1.00 C ATOM 83 NH1 ARG A 6 -0.819 -9.537 -7.917 1.00 1.00 N ATOM 84 NH2 ARG A 6 -1.564 -7.385 -7.486 1.00 1.00 N ATOM 0 H ARG A 6 -5.583 -8.904 -7.135 1.00 1.00 H new ATOM 0 HA ARG A 6 -7.642 -10.626 -7.389 1.00 1.00 H new ATOM 0 HB2 ARG A 6 -5.973 -12.356 -6.378 1.00 1.00 H new ATOM 0 HB3 ARG A 6 -5.521 -11.509 -7.844 1.00 1.00 H new ATOM 0 HG2 ARG A 6 -4.725 -9.891 -5.576 1.00 1.00 H new ATOM 0 HG3 ARG A 6 -4.153 -11.527 -5.313 1.00 1.00 H new ATOM 0 HD2 ARG A 6 -2.480 -11.191 -6.810 1.00 1.00 H new ATOM 0 HD3 ARG A 6 -3.659 -10.913 -8.077 1.00 1.00 H new ATOM 0 HE ARG A 6 -3.686 -8.479 -6.805 1.00 1.00 H new ATOM 0 HH11 ARG A 6 -0.995 -10.542 -7.931 1.00 1.00 H new ATOM 0 HH12 ARG A 6 0.086 -9.174 -8.215 1.00 1.00 H new ATOM 0 HH21 ARG A 6 -2.298 -6.749 -7.175 1.00 1.00 H new ATOM 0 HH22 ARG A 6 -0.661 -7.015 -7.783 1.00 1.00 H new ATOM 97 N ARG A 7 -6.949 -10.084 -4.217 1.00 1.00 N ATOM 98 CA ARG A 7 -7.448 -10.233 -2.861 1.00 1.00 C ATOM 99 C ARG A 7 -8.766 -9.475 -2.692 1.00 1.00 C ATOM 100 O ARG A 7 -9.737 -10.020 -2.168 1.00 1.00 O ATOM 101 CB ARG A 7 -6.433 -9.708 -1.842 1.00 1.00 C ATOM 102 CG ARG A 7 -6.160 -10.752 -0.756 1.00 1.00 C ATOM 103 CD ARG A 7 -5.215 -10.196 0.308 1.00 1.00 C ATOM 104 NE ARG A 7 -3.850 -10.730 0.108 1.00 1.00 N ATOM 105 CZ ARG A 7 -2.920 -10.820 1.080 1.00 1.00 C ATOM 106 NH1 ARG A 7 -3.200 -10.410 2.334 1.00 1.00 N ATOM 107 NH2 ARG A 7 -1.731 -11.313 0.787 1.00 1.00 N ATOM 0 H ARG A 7 -6.117 -9.500 -4.304 1.00 1.00 H new ATOM 0 HA ARG A 7 -7.612 -11.296 -2.683 1.00 1.00 H new ATOM 0 HB2 ARG A 7 -5.502 -9.452 -2.348 1.00 1.00 H new ATOM 0 HB3 ARG A 7 -6.810 -8.793 -1.386 1.00 1.00 H new ATOM 0 HG2 ARG A 7 -7.099 -11.055 -0.292 1.00 1.00 H new ATOM 0 HG3 ARG A 7 -5.724 -11.645 -1.205 1.00 1.00 H new ATOM 0 HD2 ARG A 7 -5.199 -9.107 0.257 1.00 1.00 H new ATOM 0 HD3 ARG A 7 -5.576 -10.463 1.301 1.00 1.00 H new ATOM 0 HE ARG A 7 -3.596 -11.051 -0.826 1.00 1.00 H new ATOM 0 HH11 ARG A 7 -4.121 -10.029 2.552 1.00 1.00 H new ATOM 0 HH12 ARG A 7 -2.491 -10.481 3.064 1.00 1.00 H new ATOM 0 HH21 ARG A 7 -1.526 -11.620 -0.164 1.00 1.00 H new ATOM 0 HH22 ARG A 7 -1.017 -11.387 1.512 1.00 1.00 H new ATOM 120 N CYS A 8 -8.758 -8.232 -3.147 1.00 1.00 N ATOM 121 CA CYS A 8 -9.941 -7.393 -3.054 1.00 1.00 C ATOM 122 C CYS A 8 -11.077 -8.078 -3.819 1.00 1.00 C ATOM 123 O CYS A 8 -12.199 -8.170 -3.320 1.00 1.00 O ATOM 124 CB CYS A 8 -9.677 -5.979 -3.573 1.00 1.00 C ATOM 125 SG CYS A 8 -9.448 -4.715 -2.272 1.00 1.00 S ATOM 0 H CYS A 8 -7.951 -7.785 -3.582 1.00 1.00 H new ATOM 0 HA CYS A 8 -10.225 -7.277 -2.008 1.00 1.00 H new ATOM 0 HB2 CYS A 8 -8.787 -5.998 -4.202 1.00 1.00 H new ATOM 0 HB3 CYS A 8 -10.510 -5.679 -4.209 1.00 1.00 H new ATOM 130 N GLN A 9 -10.746 -8.540 -5.015 1.00 1.00 N ATOM 131 CA GLN A 9 -11.723 -9.214 -5.852 1.00 1.00 C ATOM 132 C GLN A 9 -12.331 -10.406 -5.107 1.00 1.00 C ATOM 133 O GLN A 9 -13.550 -10.495 -4.964 1.00 1.00 O ATOM 134 CB GLN A 9 -11.099 -9.657 -7.177 1.00 1.00 C ATOM 135 CG GLN A 9 -10.598 -8.453 -7.977 1.00 1.00 C ATOM 136 CD GLN A 9 -10.624 -8.744 -9.480 1.00 1.00 C ATOM 137 OE1 GLN A 9 -9.607 -8.757 -10.151 1.00 1.00 O ATOM 138 NE2 GLN A 9 -11.841 -8.975 -9.964 1.00 1.00 N ATOM 0 H GLN A 9 -9.815 -8.461 -5.424 1.00 1.00 H new ATOM 0 HA GLN A 9 -12.522 -8.509 -6.082 1.00 1.00 H new ATOM 0 HB2 GLN A 9 -10.271 -10.339 -6.983 1.00 1.00 H new ATOM 0 HB3 GLN A 9 -11.835 -10.207 -7.764 1.00 1.00 H new ATOM 0 HG2 GLN A 9 -11.219 -7.584 -7.760 1.00 1.00 H new ATOM 0 HG3 GLN A 9 -9.583 -8.204 -7.669 1.00 1.00 H new ATOM 0 HE21 GLN A 9 -12.650 -8.948 -9.344 1.00 1.00 H new ATOM 0 HE22 GLN A 9 -11.965 -9.179 -10.956 1.00 1.00 H new ATOM 147 N LEU A 10 -11.453 -11.287 -4.653 1.00 1.00 N ATOM 148 CA LEU A 10 -11.888 -12.469 -3.926 1.00 1.00 C ATOM 149 C LEU A 10 -12.641 -12.039 -2.667 1.00 1.00 C ATOM 150 O LEU A 10 -13.500 -12.769 -2.174 1.00 1.00 O ATOM 151 CB LEU A 10 -10.702 -13.392 -3.647 1.00 1.00 C ATOM 152 CG LEU A 10 -10.025 -14.006 -4.876 1.00 1.00 C ATOM 153 CD1 LEU A 10 -8.688 -14.649 -4.502 1.00 1.00 C ATOM 154 CD2 LEU A 10 -10.960 -14.993 -5.579 1.00 1.00 C ATOM 0 H LEU A 10 -10.443 -11.207 -4.774 1.00 1.00 H new ATOM 0 HA LEU A 10 -12.582 -13.053 -4.530 1.00 1.00 H new ATOM 0 HB2 LEU A 10 -9.954 -12.830 -3.087 1.00 1.00 H new ATOM 0 HB3 LEU A 10 -11.041 -14.202 -3.001 1.00 1.00 H new ATOM 0 HG LEU A 10 -9.809 -13.206 -5.584 1.00 1.00 H new ATOM 0 HD11 LEU A 10 -8.228 -15.077 -5.393 1.00 1.00 H new ATOM 0 HD12 LEU A 10 -8.026 -13.893 -4.080 1.00 1.00 H new ATOM 0 HD13 LEU A 10 -8.856 -15.436 -3.766 1.00 1.00 H new ATOM 0 HD21 LEU A 10 -10.456 -15.415 -6.448 1.00 1.00 H new ATOM 0 HD22 LEU A 10 -11.228 -15.794 -4.890 1.00 1.00 H new ATOM 0 HD23 LEU A 10 -11.863 -14.473 -5.900 1.00 1.00 H new ATOM 166 N SER A 11 -12.293 -10.856 -2.182 1.00 1.00 N ATOM 167 CA SER A 11 -12.927 -10.320 -0.988 1.00 1.00 C ATOM 168 C SER A 11 -14.414 -10.078 -1.250 1.00 1.00 C ATOM 169 O SER A 11 -15.265 -10.523 -0.479 1.00 1.00 O ATOM 170 CB SER A 11 -12.249 -9.024 -0.541 1.00 1.00 C ATOM 171 OG SER A 11 -12.099 -8.960 0.871 1.00 1.00 O ATOM 0 H SER A 11 -11.580 -10.253 -2.594 1.00 1.00 H new ATOM 0 HA SER A 11 -12.820 -11.050 -0.186 1.00 1.00 H new ATOM 0 HB2 SER A 11 -11.270 -8.946 -1.013 1.00 1.00 H new ATOM 0 HB3 SER A 11 -12.836 -8.171 -0.882 1.00 1.00 H new ATOM 0 HG SER A 11 -11.661 -8.118 1.116 1.00 1.00 H new ATOM 177 N CYS A 12 -14.686 -9.374 -2.338 1.00 1.00 N ATOM 178 CA CYS A 12 -16.055 -9.067 -2.710 1.00 1.00 C ATOM 179 C CYS A 12 -16.727 -10.362 -3.173 1.00 1.00 C ATOM 180 O CYS A 12 -17.894 -10.606 -2.864 1.00 1.00 O ATOM 181 CB CYS A 12 -16.121 -7.976 -3.780 1.00 1.00 C ATOM 182 SG CYS A 12 -15.193 -6.451 -3.380 1.00 1.00 S ATOM 0 H CYS A 12 -13.979 -9.007 -2.975 1.00 1.00 H new ATOM 0 HA CYS A 12 -16.588 -8.669 -1.847 1.00 1.00 H new ATOM 0 HB2 CYS A 12 -15.739 -8.382 -4.717 1.00 1.00 H new ATOM 0 HB3 CYS A 12 -17.166 -7.715 -3.949 1.00 1.00 H new ATOM 187 N ARG A 13 -15.966 -11.158 -3.907 1.00 1.00 N ATOM 188 CA ARG A 13 -16.472 -12.421 -4.414 1.00 1.00 C ATOM 189 C ARG A 13 -16.955 -13.304 -3.261 1.00 1.00 C ATOM 190 O ARG A 13 -17.894 -14.081 -3.420 1.00 1.00 O ATOM 191 CB ARG A 13 -15.397 -13.169 -5.204 1.00 1.00 C ATOM 192 CG ARG A 13 -16.017 -14.264 -6.075 1.00 1.00 C ATOM 193 CD ARG A 13 -15.756 -15.651 -5.482 1.00 1.00 C ATOM 194 NE ARG A 13 -16.584 -16.661 -6.179 1.00 1.00 N ATOM 195 CZ ARG A 13 -16.382 -17.055 -7.455 1.00 1.00 C ATOM 196 NH1 ARG A 13 -15.380 -16.525 -8.186 1.00 1.00 N ATOM 197 NH2 ARG A 13 -17.183 -17.967 -7.976 1.00 1.00 N ATOM 0 H ARG A 13 -15.000 -10.952 -4.163 1.00 1.00 H new ATOM 0 HA ARG A 13 -17.307 -12.198 -5.079 1.00 1.00 H new ATOM 0 HB2 ARG A 13 -14.848 -12.467 -5.832 1.00 1.00 H new ATOM 0 HB3 ARG A 13 -14.677 -13.611 -4.516 1.00 1.00 H new ATOM 0 HG2 ARG A 13 -17.091 -14.099 -6.163 1.00 1.00 H new ATOM 0 HG3 ARG A 13 -15.602 -14.211 -7.082 1.00 1.00 H new ATOM 0 HD2 ARG A 13 -14.700 -15.904 -5.578 1.00 1.00 H new ATOM 0 HD3 ARG A 13 -15.988 -15.650 -4.417 1.00 1.00 H new ATOM 0 HE ARG A 13 -17.355 -17.086 -5.664 1.00 1.00 H new ATOM 0 HH11 ARG A 13 -14.767 -15.820 -7.776 1.00 1.00 H new ATOM 0 HH12 ARG A 13 -15.235 -16.829 -9.149 1.00 1.00 H new ATOM 0 HH21 ARG A 13 -17.939 -18.361 -7.416 1.00 1.00 H new ATOM 0 HH22 ARG A 13 -17.046 -18.277 -8.938 1.00 1.00 H new ATOM 210 N SER A 14 -16.291 -13.150 -2.124 1.00 1.00 N ATOM 211 CA SER A 14 -16.640 -13.921 -0.942 1.00 1.00 C ATOM 212 C SER A 14 -18.140 -13.807 -0.668 1.00 1.00 C ATOM 213 O SER A 14 -18.767 -14.765 -0.220 1.00 1.00 O ATOM 214 CB SER A 14 -15.838 -13.459 0.270 1.00 1.00 C ATOM 215 OG SER A 14 -16.368 -12.261 0.832 1.00 1.00 O ATOM 0 H SER A 14 -15.513 -12.503 -1.996 1.00 1.00 H new ATOM 0 HA SER A 14 -16.392 -14.966 -1.127 1.00 1.00 H new ATOM 0 HB2 SER A 14 -15.836 -14.245 1.025 1.00 1.00 H new ATOM 0 HB3 SER A 14 -14.801 -13.295 -0.022 1.00 1.00 H new ATOM 0 HG SER A 14 -15.778 -11.509 0.616 1.00 1.00 H new ATOM 221 N LEU A 15 -18.672 -12.626 -0.947 1.00 1.00 N ATOM 222 CA LEU A 15 -20.085 -12.373 -0.735 1.00 1.00 C ATOM 223 C LEU A 15 -20.893 -13.048 -1.846 1.00 1.00 C ATOM 224 O LEU A 15 -22.068 -13.360 -1.662 1.00 1.00 O ATOM 225 CB LEU A 15 -20.350 -10.871 -0.610 1.00 1.00 C ATOM 226 CG LEU A 15 -20.616 -10.353 0.801 1.00 1.00 C ATOM 227 CD1 LEU A 15 -19.410 -10.593 1.710 1.00 1.00 C ATOM 228 CD2 LEU A 15 -21.031 -8.880 0.776 1.00 1.00 C ATOM 0 H LEU A 15 -18.148 -11.834 -1.318 1.00 1.00 H new ATOM 0 HA LEU A 15 -20.411 -12.810 0.209 1.00 1.00 H new ATOM 0 HB2 LEU A 15 -19.492 -10.336 -1.016 1.00 1.00 H new ATOM 0 HB3 LEU A 15 -21.207 -10.620 -1.235 1.00 1.00 H new ATOM 0 HG LEU A 15 -21.451 -10.916 1.219 1.00 1.00 H new ATOM 0 HD11 LEU A 15 -19.626 -10.215 2.709 1.00 1.00 H new ATOM 0 HD12 LEU A 15 -19.202 -11.662 1.764 1.00 1.00 H new ATOM 0 HD13 LEU A 15 -18.541 -10.074 1.306 1.00 1.00 H new ATOM 0 HD21 LEU A 15 -21.214 -8.536 1.794 1.00 1.00 H new ATOM 0 HD22 LEU A 15 -20.234 -8.285 0.330 1.00 1.00 H new ATOM 0 HD23 LEU A 15 -21.941 -8.768 0.186 1.00 1.00 H new ATOM 240 N GLY A 16 -20.231 -13.252 -2.975 1.00 1.00 N ATOM 241 CA GLY A 16 -20.870 -13.885 -4.115 1.00 1.00 C ATOM 242 C GLY A 16 -20.775 -13.000 -5.358 1.00 1.00 C ATOM 243 O GLY A 16 -20.646 -13.500 -6.474 1.00 1.00 O ATOM 0 H GLY A 16 -19.257 -12.989 -3.124 1.00 1.00 H new ATOM 0 HA2 GLY A 16 -20.398 -14.848 -4.313 1.00 1.00 H new ATOM 0 HA3 GLY A 16 -21.917 -14.084 -3.885 1.00 1.00 H new ATOM 247 N LEU A 17 -20.840 -11.696 -5.125 1.00 1.00 N ATOM 248 CA LEU A 17 -20.760 -10.736 -6.213 1.00 1.00 C ATOM 249 C LEU A 17 -19.341 -10.733 -6.783 1.00 1.00 C ATOM 250 O LEU A 17 -18.651 -11.752 -6.745 1.00 1.00 O ATOM 251 CB LEU A 17 -21.239 -9.359 -5.747 1.00 1.00 C ATOM 252 CG LEU A 17 -20.385 -8.679 -4.675 1.00 1.00 C ATOM 253 CD1 LEU A 17 -20.422 -7.159 -4.827 1.00 1.00 C ATOM 254 CD2 LEU A 17 -20.807 -9.126 -3.274 1.00 1.00 C ATOM 0 H LEU A 17 -20.947 -11.283 -4.199 1.00 1.00 H new ATOM 0 HA LEU A 17 -21.428 -11.024 -7.025 1.00 1.00 H new ATOM 0 HB2 LEU A 17 -21.289 -8.701 -6.615 1.00 1.00 H new ATOM 0 HB3 LEU A 17 -22.255 -9.460 -5.364 1.00 1.00 H new ATOM 0 HG LEU A 17 -19.350 -8.990 -4.814 1.00 1.00 H new ATOM 0 HD11 LEU A 17 -19.807 -6.701 -4.053 1.00 1.00 H new ATOM 0 HD12 LEU A 17 -20.036 -6.882 -5.808 1.00 1.00 H new ATOM 0 HD13 LEU A 17 -21.449 -6.808 -4.729 1.00 1.00 H new ATOM 0 HD21 LEU A 17 -20.185 -8.628 -2.530 1.00 1.00 H new ATOM 0 HD22 LEU A 17 -21.852 -8.863 -3.107 1.00 1.00 H new ATOM 0 HD23 LEU A 17 -20.686 -10.206 -3.185 1.00 1.00 H new ATOM 266 N LEU A 18 -18.948 -9.579 -7.300 1.00 1.00 N ATOM 267 CA LEU A 18 -17.623 -9.431 -7.877 1.00 1.00 C ATOM 268 C LEU A 18 -16.905 -8.260 -7.203 1.00 1.00 C ATOM 269 O LEU A 18 -17.544 -7.411 -6.584 1.00 1.00 O ATOM 270 CB LEU A 18 -17.714 -9.302 -9.399 1.00 1.00 C ATOM 271 CG LEU A 18 -17.857 -7.879 -9.944 1.00 1.00 C ATOM 272 CD1 LEU A 18 -16.665 -7.510 -10.832 1.00 1.00 C ATOM 273 CD2 LEU A 18 -19.191 -7.704 -10.674 1.00 1.00 C ATOM 0 H LEU A 18 -19.524 -8.738 -7.332 1.00 1.00 H new ATOM 0 HA LEU A 18 -17.024 -10.322 -7.690 1.00 1.00 H new ATOM 0 HB2 LEU A 18 -16.821 -9.749 -9.836 1.00 1.00 H new ATOM 0 HB3 LEU A 18 -18.565 -9.889 -9.743 1.00 1.00 H new ATOM 0 HG LEU A 18 -17.857 -7.188 -9.101 1.00 1.00 H new ATOM 0 HD11 LEU A 18 -16.791 -6.494 -11.207 1.00 1.00 H new ATOM 0 HD12 LEU A 18 -15.745 -7.571 -10.250 1.00 1.00 H new ATOM 0 HD13 LEU A 18 -16.609 -8.202 -11.672 1.00 1.00 H new ATOM 0 HD21 LEU A 18 -19.268 -6.684 -11.052 1.00 1.00 H new ATOM 0 HD22 LEU A 18 -19.244 -8.405 -11.507 1.00 1.00 H new ATOM 0 HD23 LEU A 18 -20.012 -7.898 -9.984 1.00 1.00 H new ATOM 285 N GLY A 19 -15.586 -8.252 -7.346 1.00 1.00 N ATOM 286 CA GLY A 19 -14.776 -7.201 -6.758 1.00 1.00 C ATOM 287 C GLY A 19 -13.749 -6.675 -7.764 1.00 1.00 C ATOM 288 O GLY A 19 -13.252 -7.427 -8.601 1.00 1.00 O ATOM 0 H GLY A 19 -15.060 -8.958 -7.861 1.00 1.00 H new ATOM 0 HA2 GLY A 19 -15.417 -6.384 -6.427 1.00 1.00 H new ATOM 0 HA3 GLY A 19 -14.264 -7.582 -5.875 1.00 1.00 H new ATOM 292 N LYS A 20 -13.461 -5.388 -7.646 1.00 1.00 N ATOM 293 CA LYS A 20 -12.502 -4.751 -8.535 1.00 1.00 C ATOM 294 C LYS A 20 -11.558 -3.873 -7.711 1.00 1.00 C ATOM 295 O LYS A 20 -11.855 -3.537 -6.568 1.00 1.00 O ATOM 296 CB LYS A 20 -13.223 -3.999 -9.653 1.00 1.00 C ATOM 297 CG LYS A 20 -12.818 -4.535 -11.028 1.00 1.00 C ATOM 298 CD LYS A 20 -13.536 -5.850 -11.338 1.00 1.00 C ATOM 299 CE LYS A 20 -14.769 -5.606 -12.212 1.00 1.00 C ATOM 300 NZ LYS A 20 -15.756 -4.770 -11.495 1.00 1.00 N ATOM 0 H LYS A 20 -13.874 -4.768 -6.949 1.00 1.00 H new ATOM 0 HA LYS A 20 -11.888 -5.501 -9.034 1.00 1.00 H new ATOM 0 HB2 LYS A 20 -14.301 -4.096 -9.524 1.00 1.00 H new ATOM 0 HB3 LYS A 20 -12.989 -2.936 -9.590 1.00 1.00 H new ATOM 0 HG2 LYS A 20 -13.056 -3.797 -11.794 1.00 1.00 H new ATOM 0 HG3 LYS A 20 -11.739 -4.690 -11.059 1.00 1.00 H new ATOM 0 HD2 LYS A 20 -12.853 -6.531 -11.847 1.00 1.00 H new ATOM 0 HD3 LYS A 20 -13.834 -6.334 -10.408 1.00 1.00 H new ATOM 0 HE2 LYS A 20 -14.473 -5.115 -13.139 1.00 1.00 H new ATOM 0 HE3 LYS A 20 -15.222 -6.559 -12.486 1.00 1.00 H new ATOM 0 HZ1 LYS A 20 -16.660 -4.782 -12.009 1.00 1.00 H new ATOM 0 HZ2 LYS A 20 -15.899 -5.147 -10.536 1.00 1.00 H new ATOM 0 HZ3 LYS A 20 -15.405 -3.793 -11.434 1.00 1.00 H new ATOM 313 N CYS A 21 -10.436 -3.525 -8.327 1.00 1.00 N ATOM 314 CA CYS A 21 -9.447 -2.692 -7.668 1.00 1.00 C ATOM 315 C CYS A 21 -9.051 -1.565 -8.624 1.00 1.00 C ATOM 316 O CYS A 21 -8.135 -1.723 -9.428 1.00 1.00 O ATOM 317 CB CYS A 21 -8.233 -3.506 -7.212 1.00 1.00 C ATOM 318 SG CYS A 21 -6.969 -2.554 -6.296 1.00 1.00 S ATOM 0 H CYS A 21 -10.192 -3.806 -9.277 1.00 1.00 H new ATOM 0 HA CYS A 21 -9.876 -2.264 -6.762 1.00 1.00 H new ATOM 0 HB2 CYS A 21 -8.579 -4.324 -6.581 1.00 1.00 H new ATOM 0 HB3 CYS A 21 -7.765 -3.955 -8.088 1.00 1.00 H new ATOM 0 HG CYS A 21 -6.220 -3.370 -5.616 1.00 1.00 H new ATOM 323 N ILE A 22 -9.763 -0.453 -8.505 1.00 1.00 N ATOM 324 CA ILE A 22 -9.498 0.695 -9.350 1.00 1.00 C ATOM 325 C ILE A 22 -8.420 1.563 -8.696 1.00 1.00 C ATOM 326 O ILE A 22 -8.646 2.147 -7.638 1.00 1.00 O ATOM 327 CB ILE A 22 -10.795 1.447 -9.651 1.00 1.00 C ATOM 328 CG1 ILE A 22 -11.451 0.922 -10.929 1.00 1.00 C ATOM 329 CG2 ILE A 22 -10.553 2.956 -9.709 1.00 1.00 C ATOM 330 CD1 ILE A 22 -12.021 -0.476 -10.719 1.00 1.00 C ATOM 0 H ILE A 22 -10.522 -0.325 -7.836 1.00 1.00 H new ATOM 0 HA ILE A 22 -9.109 0.377 -10.318 1.00 1.00 H new ATOM 0 HB ILE A 22 -11.493 1.264 -8.834 1.00 1.00 H new ATOM 0 HG12 ILE A 22 -12.247 1.600 -11.238 1.00 1.00 H new ATOM 0 HG13 ILE A 22 -10.718 0.902 -11.736 1.00 1.00 H new ATOM 0 HG21 ILE A 22 -11.491 3.467 -9.925 1.00 1.00 H new ATOM 0 HG22 ILE A 22 -10.165 3.299 -8.750 1.00 1.00 H new ATOM 0 HG23 ILE A 22 -9.830 3.179 -10.494 1.00 1.00 H new ATOM 0 HD11 ILE A 22 -12.481 -0.824 -11.644 1.00 1.00 H new ATOM 0 HD12 ILE A 22 -11.219 -1.157 -10.434 1.00 1.00 H new ATOM 0 HD13 ILE A 22 -12.771 -0.448 -9.929 1.00 1.00 H new ATOM 342 N GLY A 23 -7.273 1.620 -9.357 1.00 1.00 N ATOM 343 CA GLY A 23 -6.159 2.407 -8.853 1.00 1.00 C ATOM 344 C GLY A 23 -5.549 1.759 -7.608 1.00 1.00 C ATOM 345 O GLY A 23 -4.668 0.908 -7.714 1.00 1.00 O ATOM 0 H GLY A 23 -7.091 1.135 -10.236 1.00 1.00 H new ATOM 0 HA2 GLY A 23 -5.398 2.504 -9.627 1.00 1.00 H new ATOM 0 HA3 GLY A 23 -6.500 3.414 -8.613 1.00 1.00 H new ATOM 349 N VAL A 24 -6.041 2.191 -6.456 1.00 1.00 N ATOM 350 CA VAL A 24 -5.556 1.665 -5.191 1.00 1.00 C ATOM 351 C VAL A 24 -6.741 1.424 -4.256 1.00 1.00 C ATOM 352 O VAL A 24 -6.558 1.198 -3.059 1.00 1.00 O ATOM 353 CB VAL A 24 -4.510 2.611 -4.599 1.00 1.00 C ATOM 354 CG1 VAL A 24 -5.168 3.674 -3.716 1.00 1.00 C ATOM 355 CG2 VAL A 24 -3.448 1.834 -3.819 1.00 1.00 C ATOM 0 H VAL A 24 -6.770 2.899 -6.372 1.00 1.00 H new ATOM 0 HA VAL A 24 -5.060 0.706 -5.341 1.00 1.00 H new ATOM 0 HB VAL A 24 -4.015 3.121 -5.425 1.00 1.00 H new ATOM 0 HG11 VAL A 24 -4.402 4.333 -3.308 1.00 1.00 H new ATOM 0 HG12 VAL A 24 -5.870 4.258 -4.311 1.00 1.00 H new ATOM 0 HG13 VAL A 24 -5.702 3.189 -2.899 1.00 1.00 H new ATOM 0 HG21 VAL A 24 -2.716 2.530 -3.408 1.00 1.00 H new ATOM 0 HG22 VAL A 24 -3.923 1.285 -3.006 1.00 1.00 H new ATOM 0 HG23 VAL A 24 -2.947 1.133 -4.486 1.00 1.00 H new ATOM 365 N LYS A 25 -7.933 1.478 -4.833 1.00 1.00 N ATOM 366 CA LYS A 25 -9.148 1.268 -4.069 1.00 1.00 C ATOM 367 C LYS A 25 -9.955 0.130 -4.698 1.00 1.00 C ATOM 368 O LYS A 25 -10.122 0.085 -5.916 1.00 1.00 O ATOM 369 CB LYS A 25 -9.931 2.575 -3.934 1.00 1.00 C ATOM 370 CG LYS A 25 -9.859 3.114 -2.504 1.00 1.00 C ATOM 371 CD LYS A 25 -10.910 4.203 -2.274 1.00 1.00 C ATOM 372 CE LYS A 25 -12.294 3.591 -2.057 1.00 1.00 C ATOM 373 NZ LYS A 25 -13.224 4.596 -1.500 1.00 1.00 N ATOM 0 H LYS A 25 -8.082 1.665 -5.825 1.00 1.00 H new ATOM 0 HA LYS A 25 -8.906 0.962 -3.051 1.00 1.00 H new ATOM 0 HB2 LYS A 25 -9.530 3.316 -4.626 1.00 1.00 H new ATOM 0 HB3 LYS A 25 -10.972 2.409 -4.212 1.00 1.00 H new ATOM 0 HG2 LYS A 25 -10.014 2.299 -1.796 1.00 1.00 H new ATOM 0 HG3 LYS A 25 -8.865 3.517 -2.313 1.00 1.00 H new ATOM 0 HD2 LYS A 25 -10.634 4.803 -1.407 1.00 1.00 H new ATOM 0 HD3 LYS A 25 -10.936 4.875 -3.132 1.00 1.00 H new ATOM 0 HE2 LYS A 25 -12.683 3.212 -3.002 1.00 1.00 H new ATOM 0 HE3 LYS A 25 -12.220 2.741 -1.379 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 -14.159 4.163 -1.359 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 -12.860 4.938 -0.588 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 -13.308 5.395 -2.161 1.00 1.00 H new ATOM 386 N CYS A 26 -10.432 -0.757 -3.840 1.00 1.00 N ATOM 387 CA CYS A 26 -11.215 -1.892 -4.298 1.00 1.00 C ATOM 388 C CYS A 26 -12.657 -1.703 -3.821 1.00 1.00 C ATOM 389 O CYS A 26 -12.897 -1.083 -2.787 1.00 1.00 O ATOM 390 CB CYS A 26 -10.623 -3.219 -3.819 1.00 1.00 C ATOM 391 SG CYS A 26 -9.806 -3.148 -2.184 1.00 1.00 S ATOM 0 H CYS A 26 -10.292 -0.714 -2.831 1.00 1.00 H new ATOM 0 HA CYS A 26 -11.196 -1.935 -5.387 1.00 1.00 H new ATOM 0 HB2 CYS A 26 -11.419 -3.963 -3.780 1.00 1.00 H new ATOM 0 HB3 CYS A 26 -9.899 -3.565 -4.557 1.00 1.00 H new ATOM 396 N GLU A 27 -13.579 -2.250 -4.599 1.00 1.00 N ATOM 397 CA GLU A 27 -14.991 -2.149 -4.270 1.00 1.00 C ATOM 398 C GLU A 27 -15.724 -3.429 -4.676 1.00 1.00 C ATOM 399 O GLU A 27 -15.235 -4.190 -5.510 1.00 1.00 O ATOM 400 CB GLU A 27 -15.623 -0.923 -4.931 1.00 1.00 C ATOM 401 CG GLU A 27 -16.244 0.002 -3.885 1.00 1.00 C ATOM 402 CD GLU A 27 -17.481 0.707 -4.445 1.00 1.00 C ATOM 403 OE1 GLU A 27 -17.549 0.971 -5.655 1.00 1.00 O ATOM 404 OE2 GLU A 27 -18.390 0.985 -3.573 1.00 1.00 O ATOM 0 H GLU A 27 -13.376 -2.764 -5.456 1.00 1.00 H new ATOM 0 HA GLU A 27 -15.084 -2.027 -3.191 1.00 1.00 H new ATOM 0 HB2 GLU A 27 -14.867 -0.381 -5.499 1.00 1.00 H new ATOM 0 HB3 GLU A 27 -16.387 -1.241 -5.640 1.00 1.00 H new ATOM 0 HG2 GLU A 27 -16.518 -0.574 -3.001 1.00 1.00 H new ATOM 0 HG3 GLU A 27 -15.510 0.743 -3.568 1.00 1.00 H new ATOM 412 N CYS A 28 -16.882 -3.630 -4.066 1.00 1.00 N ATOM 413 CA CYS A 28 -17.687 -4.805 -4.354 1.00 1.00 C ATOM 414 C CYS A 28 -18.895 -4.369 -5.185 1.00 1.00 C ATOM 415 O CYS A 28 -19.698 -3.551 -4.737 1.00 1.00 O ATOM 416 CB CYS A 28 -18.106 -5.530 -3.075 1.00 1.00 C ATOM 417 SG CYS A 28 -16.721 -6.048 -1.996 1.00 1.00 S ATOM 0 H CYS A 28 -17.283 -2.998 -3.373 1.00 1.00 H new ATOM 0 HA CYS A 28 -17.096 -5.523 -4.924 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -18.768 -4.878 -2.505 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -18.685 -6.412 -3.348 1.00 1.00 H new ATOM 422 N VAL A 29 -18.987 -4.934 -6.380 1.00 1.00 N ATOM 423 CA VAL A 29 -20.084 -4.614 -7.276 1.00 1.00 C ATOM 424 C VAL A 29 -20.681 -5.909 -7.828 1.00 1.00 C ATOM 425 O VAL A 29 -19.970 -6.896 -8.007 1.00 1.00 O ATOM 426 CB VAL A 29 -19.602 -3.661 -8.374 1.00 1.00 C ATOM 427 CG1 VAL A 29 -19.098 -2.347 -7.778 1.00 1.00 C ATOM 428 CG2 VAL A 29 -18.523 -4.322 -9.237 1.00 1.00 C ATOM 0 H VAL A 29 -18.319 -5.612 -6.748 1.00 1.00 H new ATOM 0 HA VAL A 29 -20.877 -4.095 -6.738 1.00 1.00 H new ATOM 0 HB VAL A 29 -20.452 -3.432 -9.016 1.00 1.00 H new ATOM 0 HG11 VAL A 29 -18.762 -1.689 -8.580 1.00 1.00 H new ATOM 0 HG12 VAL A 29 -19.905 -1.864 -7.227 1.00 1.00 H new ATOM 0 HG13 VAL A 29 -18.267 -2.549 -7.102 1.00 1.00 H new ATOM 0 HG21 VAL A 29 -18.197 -3.625 -10.009 1.00 1.00 H new ATOM 0 HG22 VAL A 29 -17.673 -4.594 -8.611 1.00 1.00 H new ATOM 0 HG23 VAL A 29 -18.930 -5.218 -9.705 1.00 1.00 H new ATOM 438 N LYS A 30 -21.980 -5.862 -8.083 1.00 1.00 N ATOM 439 CA LYS A 30 -22.681 -7.021 -8.611 1.00 1.00 C ATOM 440 C LYS A 30 -22.551 -7.039 -10.135 1.00 1.00 C ATOM 441 O LYS A 30 -21.606 -6.480 -10.688 1.00 1.00 O ATOM 442 CB LYS A 30 -24.130 -7.042 -8.117 1.00 1.00 C ATOM 443 CG LYS A 30 -24.200 -6.760 -6.614 1.00 1.00 C ATOM 444 CD LYS A 30 -25.592 -6.268 -6.212 1.00 1.00 C ATOM 445 CE LYS A 30 -25.681 -6.049 -4.701 1.00 1.00 C ATOM 446 NZ LYS A 30 -26.313 -7.216 -4.045 1.00 1.00 N ATOM 0 H LYS A 30 -22.566 -5.040 -7.934 1.00 1.00 H new ATOM 0 HA LYS A 30 -22.229 -7.941 -8.241 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -24.714 -6.297 -8.658 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -24.577 -8.013 -8.330 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -23.956 -7.666 -6.059 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -23.454 -6.011 -6.346 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -25.817 -5.337 -6.732 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -26.342 -6.995 -6.522 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -24.684 -5.890 -4.291 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -26.259 -5.149 -4.491 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -26.366 -7.051 -3.019 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -27.272 -7.350 -4.424 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -25.746 -8.068 -4.230 1.00 1.00 H new