USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=6 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 8 CYS SG : rot -69:sc= -29.8! USER MOD Set 1.2: A 26 CYS SG : rot -84:sc= -19.8! USER MOD Single : A 4 ASN : amide:sc= -4.72 K(o=-4.7,f=-8.2!) USER MOD Single : A 9 GLN : amide:sc= -5.1! C(o=-5.1!,f=-13!) USER MOD Single : A 11 SER OG : rot 99:sc= 1.05 USER MOD Single : A 14 SER OG : rot 92:sc= 0.00433 USER MOD Single : A 20 LYS NZ :NH3+ -153:sc= -1.15 (180deg=-2.32!) USER MOD Single : A 25 LYS NZ :NH3+ -159:sc= 0.11 (180deg=0.0278) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 31 N CYS A 3 -2.692 -1.947 -4.217 1.00 1.00 N ATOM 32 CA CYS A 3 -3.881 -2.638 -3.754 1.00 1.00 C ATOM 33 C CYS A 3 -3.999 -3.959 -4.519 1.00 1.00 C ATOM 34 O CYS A 3 -3.959 -3.975 -5.747 1.00 1.00 O ATOM 35 CB CYS A 3 -5.136 -1.775 -3.912 1.00 1.00 C ATOM 36 SG CYS A 3 -6.684 -2.711 -4.185 1.00 1.00 S ATOM 0 HA CYS A 3 -3.792 -2.843 -2.687 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -5.252 -1.161 -3.019 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -4.988 -1.094 -4.750 1.00 1.00 H new ATOM 41 N ASN A 4 -4.143 -5.035 -3.759 1.00 1.00 N ATOM 42 CA ASN A 4 -4.267 -6.356 -4.348 1.00 1.00 C ATOM 43 C ASN A 4 -5.663 -6.512 -4.954 1.00 1.00 C ATOM 44 O ASN A 4 -6.658 -6.541 -4.230 1.00 1.00 O ATOM 45 CB ASN A 4 -4.083 -7.450 -3.295 1.00 1.00 C ATOM 46 CG ASN A 4 -3.432 -8.693 -3.901 1.00 1.00 C ATOM 47 OD1 ASN A 4 -3.229 -8.797 -5.100 1.00 1.00 O ATOM 48 ND2 ASN A 4 -3.115 -9.629 -3.009 1.00 1.00 N ATOM 0 H ASN A 4 -4.176 -5.018 -2.740 1.00 1.00 H new ATOM 0 HA ASN A 4 -3.495 -6.457 -5.111 1.00 1.00 H new ATOM 0 HB2 ASN A 4 -3.466 -7.074 -2.479 1.00 1.00 H new ATOM 0 HB3 ASN A 4 -5.050 -7.714 -2.868 1.00 1.00 H new ATOM 0 HD21 ASN A 4 -2.675 -10.497 -3.315 1.00 1.00 H new ATOM 0 HD22 ASN A 4 -3.312 -9.478 -2.020 1.00 1.00 H new ATOM 55 N LEU A 5 -5.694 -6.607 -6.274 1.00 1.00 N ATOM 56 CA LEU A 5 -6.951 -6.760 -6.985 1.00 1.00 C ATOM 57 C LEU A 5 -7.528 -8.149 -6.700 1.00 1.00 C ATOM 58 O LEU A 5 -8.635 -8.268 -6.177 1.00 1.00 O ATOM 59 CB LEU A 5 -6.766 -6.464 -8.474 1.00 1.00 C ATOM 60 CG LEU A 5 -8.008 -6.629 -9.352 1.00 1.00 C ATOM 61 CD1 LEU A 5 -7.952 -5.694 -10.562 1.00 1.00 C ATOM 62 CD2 LEU A 5 -8.197 -8.091 -9.765 1.00 1.00 C ATOM 0 H LEU A 5 -4.867 -6.581 -6.871 1.00 1.00 H new ATOM 0 HA LEU A 5 -7.680 -6.032 -6.629 1.00 1.00 H new ATOM 0 HB2 LEU A 5 -6.406 -5.441 -8.578 1.00 1.00 H new ATOM 0 HB3 LEU A 5 -5.984 -7.118 -8.859 1.00 1.00 H new ATOM 0 HG LEU A 5 -8.882 -6.344 -8.766 1.00 1.00 H new ATOM 0 HD11 LEU A 5 -8.846 -5.831 -11.170 1.00 1.00 H new ATOM 0 HD12 LEU A 5 -7.900 -4.660 -10.221 1.00 1.00 H new ATOM 0 HD13 LEU A 5 -7.069 -5.924 -11.159 1.00 1.00 H new ATOM 0 HD21 LEU A 5 -9.087 -8.181 -10.388 1.00 1.00 H new ATOM 0 HD22 LEU A 5 -7.325 -8.426 -10.327 1.00 1.00 H new ATOM 0 HD23 LEU A 5 -8.314 -8.708 -8.874 1.00 1.00 H new ATOM 74 N ARG A 6 -6.752 -9.160 -7.058 1.00 1.00 N ATOM 75 CA ARG A 6 -7.173 -10.534 -6.849 1.00 1.00 C ATOM 76 C ARG A 6 -7.729 -10.710 -5.434 1.00 1.00 C ATOM 77 O ARG A 6 -8.746 -11.373 -5.242 1.00 1.00 O ATOM 78 CB ARG A 6 -6.009 -11.504 -7.056 1.00 1.00 C ATOM 79 CG ARG A 6 -4.764 -11.038 -6.298 1.00 1.00 C ATOM 80 CD ARG A 6 -3.506 -11.199 -7.153 1.00 1.00 C ATOM 81 NE ARG A 6 -3.081 -12.616 -7.162 1.00 1.00 N ATOM 82 CZ ARG A 6 -1.810 -13.023 -7.371 1.00 1.00 C ATOM 83 NH1 ARG A 6 -0.829 -12.122 -7.592 1.00 1.00 N ATOM 84 NH2 ARG A 6 -1.543 -14.315 -7.359 1.00 1.00 N ATOM 0 H ARG A 6 -5.835 -9.056 -7.491 1.00 1.00 H new ATOM 0 HA ARG A 6 -7.951 -10.757 -7.579 1.00 1.00 H new ATOM 0 HB2 ARG A 6 -6.295 -12.499 -6.715 1.00 1.00 H new ATOM 0 HB3 ARG A 6 -5.783 -11.584 -8.119 1.00 1.00 H new ATOM 0 HG2 ARG A 6 -4.880 -9.993 -6.009 1.00 1.00 H new ATOM 0 HG3 ARG A 6 -4.658 -11.613 -5.378 1.00 1.00 H new ATOM 0 HD2 ARG A 6 -3.702 -10.863 -8.171 1.00 1.00 H new ATOM 0 HD3 ARG A 6 -2.706 -10.573 -6.759 1.00 1.00 H new ATOM 0 HE ARG A 6 -3.792 -13.330 -7.000 1.00 1.00 H new ATOM 0 HH11 ARG A 6 -1.045 -11.125 -7.602 1.00 1.00 H new ATOM 0 HH12 ARG A 6 0.128 -12.438 -7.749 1.00 1.00 H new ATOM 0 HH21 ARG A 6 -2.291 -14.989 -7.194 1.00 1.00 H new ATOM 0 HH22 ARG A 6 -0.589 -14.640 -7.515 1.00 1.00 H new ATOM 97 N ARG A 7 -7.038 -10.104 -4.482 1.00 1.00 N ATOM 98 CA ARG A 7 -7.449 -10.184 -3.091 1.00 1.00 C ATOM 99 C ARG A 7 -8.735 -9.383 -2.871 1.00 1.00 C ATOM 100 O ARG A 7 -9.625 -9.820 -2.143 1.00 1.00 O ATOM 101 CB ARG A 7 -6.357 -9.651 -2.161 1.00 1.00 C ATOM 102 CG ARG A 7 -6.279 -10.477 -0.877 1.00 1.00 C ATOM 103 CD ARG A 7 -4.859 -10.469 -0.304 1.00 1.00 C ATOM 104 NE ARG A 7 -4.015 -11.443 -1.029 1.00 1.00 N ATOM 105 CZ ARG A 7 -2.788 -11.833 -0.622 1.00 1.00 C ATOM 106 NH1 ARG A 7 -2.251 -11.332 0.506 1.00 1.00 N ATOM 107 NH2 ARG A 7 -2.122 -12.711 -1.348 1.00 1.00 N ATOM 0 H ARG A 7 -6.195 -9.554 -4.646 1.00 1.00 H new ATOM 0 HA ARG A 7 -7.626 -11.234 -2.858 1.00 1.00 H new ATOM 0 HB2 ARG A 7 -5.395 -9.676 -2.673 1.00 1.00 H new ATOM 0 HB3 ARG A 7 -6.561 -8.609 -1.915 1.00 1.00 H new ATOM 0 HG2 ARG A 7 -6.975 -10.076 -0.140 1.00 1.00 H new ATOM 0 HG3 ARG A 7 -6.587 -11.503 -1.081 1.00 1.00 H new ATOM 0 HD2 ARG A 7 -4.430 -9.470 -0.388 1.00 1.00 H new ATOM 0 HD3 ARG A 7 -4.885 -10.717 0.757 1.00 1.00 H new ATOM 0 HE ARG A 7 -4.383 -11.846 -1.891 1.00 1.00 H new ATOM 0 HH11 ARG A 7 -2.772 -10.652 1.061 1.00 1.00 H new ATOM 0 HH12 ARG A 7 -1.324 -11.632 0.806 1.00 1.00 H new ATOM 0 HH21 ARG A 7 -2.535 -13.084 -2.202 1.00 1.00 H new ATOM 0 HH22 ARG A 7 -1.194 -13.016 -1.055 1.00 1.00 H new ATOM 120 N CYS A 8 -8.789 -8.225 -3.513 1.00 1.00 N ATOM 121 CA CYS A 8 -9.949 -7.359 -3.396 1.00 1.00 C ATOM 122 C CYS A 8 -11.148 -8.075 -4.022 1.00 1.00 C ATOM 123 O CYS A 8 -12.253 -8.031 -3.482 1.00 1.00 O ATOM 124 CB CYS A 8 -9.702 -5.993 -4.036 1.00 1.00 C ATOM 125 SG CYS A 8 -9.100 -4.701 -2.887 1.00 1.00 S ATOM 0 H CYS A 8 -8.048 -7.867 -4.116 1.00 1.00 H new ATOM 0 HA CYS A 8 -10.154 -7.161 -2.344 1.00 1.00 H new ATOM 0 HB2 CYS A 8 -8.976 -6.111 -4.840 1.00 1.00 H new ATOM 0 HB3 CYS A 8 -10.630 -5.649 -4.493 1.00 1.00 H new ATOM 0 HG CYS A 8 -10.049 -4.380 -2.059 1.00 1.00 H new ATOM 130 N GLN A 9 -10.889 -8.717 -5.151 1.00 1.00 N ATOM 131 CA GLN A 9 -11.933 -9.440 -5.857 1.00 1.00 C ATOM 132 C GLN A 9 -12.417 -10.626 -5.017 1.00 1.00 C ATOM 133 O GLN A 9 -13.562 -10.645 -4.570 1.00 1.00 O ATOM 134 CB GLN A 9 -11.446 -9.903 -7.230 1.00 1.00 C ATOM 135 CG GLN A 9 -11.627 -8.802 -8.277 1.00 1.00 C ATOM 136 CD GLN A 9 -11.528 -9.370 -9.693 1.00 1.00 C ATOM 137 OE1 GLN A 9 -10.546 -9.192 -10.395 1.00 1.00 O ATOM 138 NE2 GLN A 9 -12.599 -10.059 -10.074 1.00 1.00 N ATOM 0 H GLN A 9 -9.971 -8.752 -5.595 1.00 1.00 H new ATOM 0 HA GLN A 9 -12.774 -8.764 -6.016 1.00 1.00 H new ATOM 0 HB2 GLN A 9 -10.395 -10.184 -7.171 1.00 1.00 H new ATOM 0 HB3 GLN A 9 -11.997 -10.793 -7.534 1.00 1.00 H new ATOM 0 HG2 GLN A 9 -12.596 -8.322 -8.141 1.00 1.00 H new ATOM 0 HG3 GLN A 9 -10.868 -8.033 -8.136 1.00 1.00 H new ATOM 0 HE21 GLN A 9 -13.387 -10.170 -9.436 1.00 1.00 H new ATOM 0 HE22 GLN A 9 -12.632 -10.477 -11.004 1.00 1.00 H new ATOM 147 N LEU A 10 -11.520 -11.583 -4.832 1.00 1.00 N ATOM 148 CA LEU A 10 -11.841 -12.769 -4.056 1.00 1.00 C ATOM 149 C LEU A 10 -12.505 -12.349 -2.742 1.00 1.00 C ATOM 150 O LEU A 10 -13.361 -13.060 -2.219 1.00 1.00 O ATOM 151 CB LEU A 10 -10.598 -13.637 -3.865 1.00 1.00 C ATOM 152 CG LEU A 10 -9.480 -13.032 -3.011 1.00 1.00 C ATOM 153 CD1 LEU A 10 -9.756 -13.242 -1.520 1.00 1.00 C ATOM 154 CD2 LEU A 10 -8.115 -13.584 -3.424 1.00 1.00 C ATOM 0 H LEU A 10 -10.571 -11.562 -5.206 1.00 1.00 H new ATOM 0 HA LEU A 10 -12.557 -13.392 -4.592 1.00 1.00 H new ATOM 0 HB2 LEU A 10 -10.904 -14.580 -3.412 1.00 1.00 H new ATOM 0 HB3 LEU A 10 -10.190 -13.873 -4.848 1.00 1.00 H new ATOM 0 HG LEU A 10 -9.459 -11.957 -3.187 1.00 1.00 H new ATOM 0 HD11 LEU A 10 -8.948 -12.803 -0.935 1.00 1.00 H new ATOM 0 HD12 LEU A 10 -10.698 -12.763 -1.253 1.00 1.00 H new ATOM 0 HD13 LEU A 10 -9.819 -14.309 -1.308 1.00 1.00 H new ATOM 0 HD21 LEU A 10 -7.339 -13.138 -2.802 1.00 1.00 H new ATOM 0 HD22 LEU A 10 -8.106 -14.666 -3.295 1.00 1.00 H new ATOM 0 HD23 LEU A 10 -7.926 -13.342 -4.470 1.00 1.00 H new ATOM 166 N SER A 11 -12.086 -11.193 -2.247 1.00 1.00 N ATOM 167 CA SER A 11 -12.628 -10.669 -1.005 1.00 1.00 C ATOM 168 C SER A 11 -14.129 -10.417 -1.156 1.00 1.00 C ATOM 169 O SER A 11 -14.937 -11.011 -0.444 1.00 1.00 O ATOM 170 CB SER A 11 -11.913 -9.381 -0.591 1.00 1.00 C ATOM 171 OG SER A 11 -10.651 -9.645 0.014 1.00 1.00 O ATOM 0 H SER A 11 -11.377 -10.604 -2.684 1.00 1.00 H new ATOM 0 HA SER A 11 -12.466 -11.410 -0.222 1.00 1.00 H new ATOM 0 HB2 SER A 11 -11.770 -8.747 -1.466 1.00 1.00 H new ATOM 0 HB3 SER A 11 -12.541 -8.825 0.106 1.00 1.00 H new ATOM 0 HG SER A 11 -9.939 -9.521 -0.648 1.00 1.00 H new ATOM 177 N CYS A 12 -14.459 -9.533 -2.088 1.00 1.00 N ATOM 178 CA CYS A 12 -15.849 -9.193 -2.340 1.00 1.00 C ATOM 179 C CYS A 12 -16.607 -10.485 -2.659 1.00 1.00 C ATOM 180 O CYS A 12 -17.749 -10.657 -2.239 1.00 1.00 O ATOM 181 CB CYS A 12 -15.984 -8.161 -3.461 1.00 1.00 C ATOM 182 SG CYS A 12 -15.469 -6.464 -3.005 1.00 1.00 S ATOM 0 H CYS A 12 -13.787 -9.042 -2.678 1.00 1.00 H new ATOM 0 HA CYS A 12 -16.280 -8.728 -1.454 1.00 1.00 H new ATOM 0 HB2 CYS A 12 -15.389 -8.490 -4.313 1.00 1.00 H new ATOM 0 HB3 CYS A 12 -17.023 -8.135 -3.789 1.00 1.00 H new ATOM 187 N ARG A 13 -15.939 -11.357 -3.401 1.00 1.00 N ATOM 188 CA ARG A 13 -16.537 -12.626 -3.781 1.00 1.00 C ATOM 189 C ARG A 13 -17.292 -13.232 -2.597 1.00 1.00 C ATOM 190 O ARG A 13 -18.249 -13.981 -2.784 1.00 1.00 O ATOM 191 CB ARG A 13 -15.471 -13.616 -4.258 1.00 1.00 C ATOM 192 CG ARG A 13 -15.950 -14.384 -5.490 1.00 1.00 C ATOM 193 CD ARG A 13 -16.786 -15.600 -5.086 1.00 1.00 C ATOM 194 NE ARG A 13 -16.569 -16.707 -6.047 1.00 1.00 N ATOM 195 CZ ARG A 13 -15.584 -17.623 -5.933 1.00 1.00 C ATOM 196 NH1 ARG A 13 -14.718 -17.575 -4.901 1.00 1.00 N ATOM 197 NH2 ARG A 13 -15.482 -18.570 -6.849 1.00 1.00 N ATOM 0 H ARG A 13 -14.991 -11.210 -3.748 1.00 1.00 H new ATOM 0 HA ARG A 13 -17.231 -12.434 -4.599 1.00 1.00 H new ATOM 0 HB2 ARG A 13 -14.551 -13.080 -4.494 1.00 1.00 H new ATOM 0 HB3 ARG A 13 -15.236 -14.317 -3.457 1.00 1.00 H new ATOM 0 HG2 ARG A 13 -16.542 -13.726 -6.126 1.00 1.00 H new ATOM 0 HG3 ARG A 13 -15.091 -14.708 -6.078 1.00 1.00 H new ATOM 0 HD2 ARG A 13 -16.513 -15.921 -4.081 1.00 1.00 H new ATOM 0 HD3 ARG A 13 -17.842 -15.333 -5.059 1.00 1.00 H new ATOM 0 HE ARG A 13 -17.202 -16.781 -6.843 1.00 1.00 H new ATOM 0 HH11 ARG A 13 -14.804 -16.842 -4.197 1.00 1.00 H new ATOM 0 HH12 ARG A 13 -13.977 -18.272 -4.824 1.00 1.00 H new ATOM 0 HH21 ARG A 13 -16.142 -18.601 -7.627 1.00 1.00 H new ATOM 0 HH22 ARG A 13 -14.744 -19.270 -6.779 1.00 1.00 H new ATOM 210 N SER A 14 -16.830 -12.890 -1.403 1.00 1.00 N ATOM 211 CA SER A 14 -17.451 -13.391 -0.188 1.00 1.00 C ATOM 212 C SER A 14 -18.952 -13.092 -0.204 1.00 1.00 C ATOM 213 O SER A 14 -19.760 -13.933 0.181 1.00 1.00 O ATOM 214 CB SER A 14 -16.800 -12.781 1.052 1.00 1.00 C ATOM 215 OG SER A 14 -15.563 -13.409 1.369 1.00 1.00 O ATOM 0 H SER A 14 -16.033 -12.272 -1.251 1.00 1.00 H new ATOM 0 HA SER A 14 -17.305 -14.470 -0.148 1.00 1.00 H new ATOM 0 HB2 SER A 14 -16.634 -11.716 0.888 1.00 1.00 H new ATOM 0 HB3 SER A 14 -17.480 -12.871 1.899 1.00 1.00 H new ATOM 0 HG SER A 14 -14.830 -12.926 0.933 1.00 1.00 H new ATOM 221 N LEU A 15 -19.279 -11.891 -0.660 1.00 1.00 N ATOM 222 CA LEU A 15 -20.666 -11.471 -0.732 1.00 1.00 C ATOM 223 C LEU A 15 -21.316 -12.082 -1.974 1.00 1.00 C ATOM 224 O LEU A 15 -22.541 -12.177 -2.058 1.00 1.00 O ATOM 225 CB LEU A 15 -20.768 -9.946 -0.673 1.00 1.00 C ATOM 226 CG LEU A 15 -21.323 -9.359 0.623 1.00 1.00 C ATOM 227 CD1 LEU A 15 -20.669 -8.014 0.941 1.00 1.00 C ATOM 228 CD2 LEU A 15 -22.849 -9.258 0.572 1.00 1.00 C ATOM 0 H LEU A 15 -18.606 -11.196 -0.983 1.00 1.00 H new ATOM 0 HA LEU A 15 -21.220 -11.839 0.132 1.00 1.00 H new ATOM 0 HB2 LEU A 15 -19.775 -9.529 -0.841 1.00 1.00 H new ATOM 0 HB3 LEU A 15 -21.397 -9.612 -1.498 1.00 1.00 H new ATOM 0 HG LEU A 15 -21.074 -10.038 1.438 1.00 1.00 H new ATOM 0 HD11 LEU A 15 -21.083 -7.619 1.869 1.00 1.00 H new ATOM 0 HD12 LEU A 15 -19.593 -8.150 1.052 1.00 1.00 H new ATOM 0 HD13 LEU A 15 -20.864 -7.313 0.129 1.00 1.00 H new ATOM 0 HD21 LEU A 15 -23.217 -8.837 1.508 1.00 1.00 H new ATOM 0 HD22 LEU A 15 -23.144 -8.614 -0.257 1.00 1.00 H new ATOM 0 HD23 LEU A 15 -23.275 -10.251 0.429 1.00 1.00 H new ATOM 240 N GLY A 16 -20.469 -12.484 -2.909 1.00 1.00 N ATOM 241 CA GLY A 16 -20.945 -13.084 -4.145 1.00 1.00 C ATOM 242 C GLY A 16 -20.554 -12.234 -5.355 1.00 1.00 C ATOM 243 O GLY A 16 -20.285 -12.765 -6.430 1.00 1.00 O ATOM 0 H GLY A 16 -19.455 -12.406 -2.836 1.00 1.00 H new ATOM 0 HA2 GLY A 16 -20.529 -14.086 -4.251 1.00 1.00 H new ATOM 0 HA3 GLY A 16 -22.029 -13.191 -4.107 1.00 1.00 H new ATOM 247 N LEU A 17 -20.535 -10.927 -5.138 1.00 1.00 N ATOM 248 CA LEU A 17 -20.180 -10.000 -6.198 1.00 1.00 C ATOM 249 C LEU A 17 -18.659 -9.960 -6.348 1.00 1.00 C ATOM 250 O LEU A 17 -17.938 -10.569 -5.561 1.00 1.00 O ATOM 251 CB LEU A 17 -20.809 -8.627 -5.941 1.00 1.00 C ATOM 252 CG LEU A 17 -20.057 -7.717 -4.969 1.00 1.00 C ATOM 253 CD1 LEU A 17 -20.739 -6.353 -4.854 1.00 1.00 C ATOM 254 CD2 LEU A 17 -19.888 -8.390 -3.605 1.00 1.00 C ATOM 0 H LEU A 17 -20.759 -10.489 -4.245 1.00 1.00 H new ATOM 0 HA LEU A 17 -20.585 -10.339 -7.151 1.00 1.00 H new ATOM 0 HB2 LEU A 17 -20.903 -8.108 -6.895 1.00 1.00 H new ATOM 0 HB3 LEU A 17 -21.819 -8.778 -5.559 1.00 1.00 H new ATOM 0 HG LEU A 17 -19.058 -7.544 -5.369 1.00 1.00 H new ATOM 0 HD11 LEU A 17 -20.183 -5.726 -4.157 1.00 1.00 H new ATOM 0 HD12 LEU A 17 -20.762 -5.874 -5.833 1.00 1.00 H new ATOM 0 HD13 LEU A 17 -21.758 -6.485 -4.490 1.00 1.00 H new ATOM 0 HD21 LEU A 17 -19.350 -7.721 -2.933 1.00 1.00 H new ATOM 0 HD22 LEU A 17 -20.869 -8.614 -3.186 1.00 1.00 H new ATOM 0 HD23 LEU A 17 -19.324 -9.315 -3.723 1.00 1.00 H new ATOM 266 N LEU A 18 -18.214 -9.235 -7.364 1.00 1.00 N ATOM 267 CA LEU A 18 -16.793 -9.108 -7.629 1.00 1.00 C ATOM 268 C LEU A 18 -16.224 -7.953 -6.801 1.00 1.00 C ATOM 269 O LEU A 18 -16.977 -7.129 -6.279 1.00 1.00 O ATOM 270 CB LEU A 18 -16.535 -8.970 -9.131 1.00 1.00 C ATOM 271 CG LEU A 18 -16.670 -7.561 -9.710 1.00 1.00 C ATOM 272 CD1 LEU A 18 -15.401 -7.152 -10.458 1.00 1.00 C ATOM 273 CD2 LEU A 18 -17.918 -7.445 -10.588 1.00 1.00 C ATOM 0 H LEU A 18 -18.815 -8.729 -8.014 1.00 1.00 H new ATOM 0 HA LEU A 18 -16.269 -10.012 -7.321 1.00 1.00 H new ATOM 0 HB2 LEU A 18 -15.529 -9.332 -9.341 1.00 1.00 H new ATOM 0 HB3 LEU A 18 -17.227 -9.626 -9.660 1.00 1.00 H new ATOM 0 HG LEU A 18 -16.794 -6.862 -8.883 1.00 1.00 H new ATOM 0 HD11 LEU A 18 -15.524 -6.146 -10.860 1.00 1.00 H new ATOM 0 HD12 LEU A 18 -14.554 -7.168 -9.773 1.00 1.00 H new ATOM 0 HD13 LEU A 18 -15.220 -7.850 -11.276 1.00 1.00 H new ATOM 0 HD21 LEU A 18 -17.990 -6.433 -10.987 1.00 1.00 H new ATOM 0 HD22 LEU A 18 -17.851 -8.156 -11.412 1.00 1.00 H new ATOM 0 HD23 LEU A 18 -18.804 -7.663 -9.992 1.00 1.00 H new ATOM 285 N GLY A 19 -14.905 -7.929 -6.704 1.00 1.00 N ATOM 286 CA GLY A 19 -14.228 -6.888 -5.948 1.00 1.00 C ATOM 287 C GLY A 19 -12.973 -6.406 -6.680 1.00 1.00 C ATOM 288 O GLY A 19 -11.858 -6.767 -6.308 1.00 1.00 O ATOM 0 H GLY A 19 -14.285 -8.614 -7.136 1.00 1.00 H new ATOM 0 HA2 GLY A 19 -14.906 -6.049 -5.790 1.00 1.00 H new ATOM 0 HA3 GLY A 19 -13.956 -7.268 -4.963 1.00 1.00 H new ATOM 292 N LYS A 20 -13.199 -5.599 -7.706 1.00 1.00 N ATOM 293 CA LYS A 20 -12.100 -5.065 -8.492 1.00 1.00 C ATOM 294 C LYS A 20 -11.302 -4.075 -7.640 1.00 1.00 C ATOM 295 O LYS A 20 -11.761 -3.658 -6.578 1.00 1.00 O ATOM 296 CB LYS A 20 -12.621 -4.469 -9.802 1.00 1.00 C ATOM 297 CG LYS A 20 -12.579 -5.502 -10.929 1.00 1.00 C ATOM 298 CD LYS A 20 -11.136 -5.883 -11.270 1.00 1.00 C ATOM 299 CE LYS A 20 -10.978 -6.152 -12.768 1.00 1.00 C ATOM 300 NZ LYS A 20 -9.789 -5.452 -13.298 1.00 1.00 N ATOM 0 H LYS A 20 -14.126 -5.302 -8.011 1.00 1.00 H new ATOM 0 HA LYS A 20 -11.414 -5.862 -8.780 1.00 1.00 H new ATOM 0 HB2 LYS A 20 -13.643 -4.117 -9.664 1.00 1.00 H new ATOM 0 HB3 LYS A 20 -12.020 -3.602 -10.076 1.00 1.00 H new ATOM 0 HG2 LYS A 20 -13.134 -6.392 -10.632 1.00 1.00 H new ATOM 0 HG3 LYS A 20 -13.072 -5.100 -11.814 1.00 1.00 H new ATOM 0 HD2 LYS A 20 -10.463 -5.080 -10.968 1.00 1.00 H new ATOM 0 HD3 LYS A 20 -10.847 -6.770 -10.705 1.00 1.00 H new ATOM 0 HE2 LYS A 20 -10.884 -7.224 -12.943 1.00 1.00 H new ATOM 0 HE3 LYS A 20 -11.870 -5.819 -13.299 1.00 1.00 H new ATOM 0 HZ1 LYS A 20 -9.927 -5.250 -14.309 1.00 1.00 H new ATOM 0 HZ2 LYS A 20 -9.653 -4.559 -12.782 1.00 1.00 H new ATOM 0 HZ3 LYS A 20 -8.949 -6.054 -13.177 1.00 1.00 H new ATOM 313 N CYS A 21 -10.125 -3.731 -8.138 1.00 1.00 N ATOM 314 CA CYS A 21 -9.259 -2.797 -7.436 1.00 1.00 C ATOM 315 C CYS A 21 -8.898 -1.662 -8.395 1.00 1.00 C ATOM 316 O CYS A 21 -7.963 -1.786 -9.184 1.00 1.00 O ATOM 317 CB CYS A 21 -8.015 -3.492 -6.879 1.00 1.00 C ATOM 318 SG CYS A 21 -6.739 -2.361 -6.212 1.00 1.00 S ATOM 0 H CYS A 21 -9.749 -4.081 -9.019 1.00 1.00 H new ATOM 0 HA CYS A 21 -9.784 -2.387 -6.573 1.00 1.00 H new ATOM 0 HB2 CYS A 21 -8.322 -4.178 -6.089 1.00 1.00 H new ATOM 0 HB3 CYS A 21 -7.568 -4.096 -7.669 1.00 1.00 H new ATOM 323 N ILE A 22 -9.658 -0.581 -8.294 1.00 1.00 N ATOM 324 CA ILE A 22 -9.429 0.571 -9.145 1.00 1.00 C ATOM 325 C ILE A 22 -8.480 1.539 -8.435 1.00 1.00 C ATOM 326 O ILE A 22 -8.804 2.063 -7.370 1.00 1.00 O ATOM 327 CB ILE A 22 -10.759 1.206 -9.556 1.00 1.00 C ATOM 328 CG1 ILE A 22 -11.268 0.607 -10.868 1.00 1.00 C ATOM 329 CG2 ILE A 22 -10.641 2.729 -9.627 1.00 1.00 C ATOM 330 CD1 ILE A 22 -11.752 -0.826 -10.664 1.00 1.00 C ATOM 0 H ILE A 22 -10.431 -0.480 -7.636 1.00 1.00 H new ATOM 0 HA ILE A 22 -8.945 0.270 -10.074 1.00 1.00 H new ATOM 0 HB ILE A 22 -11.499 0.978 -8.789 1.00 1.00 H new ATOM 0 HG12 ILE A 22 -12.082 1.217 -11.259 1.00 1.00 H new ATOM 0 HG13 ILE A 22 -10.472 0.623 -11.612 1.00 1.00 H new ATOM 0 HG21 ILE A 22 -11.600 3.155 -9.921 1.00 1.00 H new ATOM 0 HG22 ILE A 22 -10.356 3.118 -8.649 1.00 1.00 H new ATOM 0 HG23 ILE A 22 -9.883 3.001 -10.361 1.00 1.00 H new ATOM 0 HD11 ILE A 22 -12.109 -1.228 -11.612 1.00 1.00 H new ATOM 0 HD12 ILE A 22 -10.929 -1.439 -10.296 1.00 1.00 H new ATOM 0 HD13 ILE A 22 -12.564 -0.836 -9.937 1.00 1.00 H new ATOM 342 N GLY A 23 -7.327 1.748 -9.053 1.00 1.00 N ATOM 343 CA GLY A 23 -6.329 2.643 -8.494 1.00 1.00 C ATOM 344 C GLY A 23 -5.754 2.080 -7.193 1.00 1.00 C ATOM 345 O GLY A 23 -4.743 1.381 -7.209 1.00 1.00 O ATOM 0 H GLY A 23 -7.062 1.312 -9.936 1.00 1.00 H new ATOM 0 HA2 GLY A 23 -5.526 2.794 -9.215 1.00 1.00 H new ATOM 0 HA3 GLY A 23 -6.776 3.619 -8.306 1.00 1.00 H new ATOM 349 N VAL A 24 -6.424 2.407 -6.097 1.00 1.00 N ATOM 350 CA VAL A 24 -5.991 1.942 -4.790 1.00 1.00 C ATOM 351 C VAL A 24 -7.218 1.713 -3.904 1.00 1.00 C ATOM 352 O VAL A 24 -7.134 1.822 -2.683 1.00 1.00 O ATOM 353 CB VAL A 24 -4.994 2.933 -4.185 1.00 1.00 C ATOM 354 CG1 VAL A 24 -5.700 3.921 -3.253 1.00 1.00 C ATOM 355 CG2 VAL A 24 -3.866 2.200 -3.458 1.00 1.00 C ATOM 0 H VAL A 24 -7.263 2.988 -6.087 1.00 1.00 H new ATOM 0 HA VAL A 24 -5.469 0.989 -4.877 1.00 1.00 H new ATOM 0 HB VAL A 24 -4.550 3.503 -5.001 1.00 1.00 H new ATOM 0 HG11 VAL A 24 -4.969 4.614 -2.836 1.00 1.00 H new ATOM 0 HG12 VAL A 24 -6.450 4.478 -3.814 1.00 1.00 H new ATOM 0 HG13 VAL A 24 -6.185 3.375 -2.444 1.00 1.00 H new ATOM 0 HG21 VAL A 24 -3.171 2.927 -3.037 1.00 1.00 H new ATOM 0 HG22 VAL A 24 -4.285 1.592 -2.656 1.00 1.00 H new ATOM 0 HG23 VAL A 24 -3.337 1.558 -4.162 1.00 1.00 H new ATOM 365 N LYS A 25 -8.329 1.400 -4.556 1.00 1.00 N ATOM 366 CA LYS A 25 -9.572 1.154 -3.843 1.00 1.00 C ATOM 367 C LYS A 25 -10.277 -0.052 -4.459 1.00 1.00 C ATOM 368 O LYS A 25 -10.396 -0.150 -5.680 1.00 1.00 O ATOM 369 CB LYS A 25 -10.431 2.420 -3.813 1.00 1.00 C ATOM 370 CG LYS A 25 -11.051 2.693 -5.185 1.00 1.00 C ATOM 371 CD LYS A 25 -12.150 3.754 -5.087 1.00 1.00 C ATOM 372 CE LYS A 25 -13.412 3.304 -5.828 1.00 1.00 C ATOM 373 NZ LYS A 25 -14.479 4.320 -5.696 1.00 1.00 N ATOM 0 H LYS A 25 -8.394 1.311 -5.570 1.00 1.00 H new ATOM 0 HA LYS A 25 -9.371 0.908 -2.800 1.00 1.00 H new ATOM 0 HB2 LYS A 25 -11.220 2.311 -3.068 1.00 1.00 H new ATOM 0 HB3 LYS A 25 -9.821 3.271 -3.510 1.00 1.00 H new ATOM 0 HG2 LYS A 25 -10.278 3.027 -5.878 1.00 1.00 H new ATOM 0 HG3 LYS A 25 -11.466 1.770 -5.591 1.00 1.00 H new ATOM 0 HD2 LYS A 25 -12.386 3.943 -4.040 1.00 1.00 H new ATOM 0 HD3 LYS A 25 -11.792 4.694 -5.508 1.00 1.00 H new ATOM 0 HE2 LYS A 25 -13.184 3.142 -6.882 1.00 1.00 H new ATOM 0 HE3 LYS A 25 -13.757 2.351 -5.426 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 -15.403 3.878 -5.876 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 -14.466 4.714 -4.734 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 -14.319 5.083 -6.385 1.00 1.00 H new ATOM 386 N CYS A 26 -10.729 -0.939 -3.587 1.00 1.00 N ATOM 387 CA CYS A 26 -11.420 -2.140 -4.031 1.00 1.00 C ATOM 388 C CYS A 26 -12.877 -1.772 -4.323 1.00 1.00 C ATOM 389 O CYS A 26 -13.587 -1.287 -3.444 1.00 1.00 O ATOM 390 CB CYS A 26 -11.311 -3.267 -3.004 1.00 1.00 C ATOM 391 SG CYS A 26 -9.658 -3.452 -2.241 1.00 1.00 S ATOM 0 H CYS A 26 -10.631 -0.852 -2.575 1.00 1.00 H new ATOM 0 HA CYS A 26 -10.952 -2.519 -4.939 1.00 1.00 H new ATOM 0 HB2 CYS A 26 -12.043 -3.093 -2.215 1.00 1.00 H new ATOM 0 HB3 CYS A 26 -11.580 -4.207 -3.486 1.00 1.00 H new ATOM 0 HG CYS A 26 -8.904 -4.179 -3.010 1.00 1.00 H new ATOM 396 N GLU A 27 -13.278 -2.018 -5.561 1.00 1.00 N ATOM 397 CA GLU A 27 -14.636 -1.722 -5.981 1.00 1.00 C ATOM 398 C GLU A 27 -15.457 -3.009 -6.074 1.00 1.00 C ATOM 399 O GLU A 27 -15.152 -3.888 -6.881 1.00 1.00 O ATOM 400 CB GLU A 27 -14.648 -0.966 -7.311 1.00 1.00 C ATOM 401 CG GLU A 27 -15.995 -0.279 -7.543 1.00 1.00 C ATOM 402 CD GLU A 27 -15.843 1.240 -7.527 1.00 1.00 C ATOM 403 OE1 GLU A 27 -15.621 1.851 -8.583 1.00 1.00 O ATOM 404 OE2 GLU A 27 -15.964 1.788 -6.366 1.00 1.00 O ATOM 0 H GLU A 27 -12.685 -2.420 -6.287 1.00 1.00 H new ATOM 0 HA GLU A 27 -15.093 -1.077 -5.231 1.00 1.00 H new ATOM 0 HB2 GLU A 27 -13.851 -0.222 -7.317 1.00 1.00 H new ATOM 0 HB3 GLU A 27 -14.444 -1.658 -8.128 1.00 1.00 H new ATOM 0 HG2 GLU A 27 -16.410 -0.597 -8.500 1.00 1.00 H new ATOM 0 HG3 GLU A 27 -16.702 -0.586 -6.772 1.00 1.00 H new ATOM 412 N CYS A 28 -16.483 -3.081 -5.238 1.00 1.00 N ATOM 413 CA CYS A 28 -17.350 -4.246 -5.215 1.00 1.00 C ATOM 414 C CYS A 28 -18.532 -3.983 -6.152 1.00 1.00 C ATOM 415 O CYS A 28 -19.182 -2.945 -6.062 1.00 1.00 O ATOM 416 CB CYS A 28 -17.812 -4.583 -3.797 1.00 1.00 C ATOM 417 SG CYS A 28 -16.493 -5.205 -2.688 1.00 1.00 S ATOM 0 H CYS A 28 -16.733 -2.351 -4.571 1.00 1.00 H new ATOM 0 HA CYS A 28 -16.797 -5.119 -5.562 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -18.251 -3.691 -3.351 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -18.602 -5.332 -3.855 1.00 1.00 H new ATOM 422 N VAL A 29 -18.773 -4.945 -7.032 1.00 1.00 N ATOM 423 CA VAL A 29 -19.864 -4.831 -7.984 1.00 1.00 C ATOM 424 C VAL A 29 -20.245 -6.226 -8.486 1.00 1.00 C ATOM 425 O VAL A 29 -19.417 -7.136 -8.491 1.00 1.00 O ATOM 426 CB VAL A 29 -19.476 -3.875 -9.113 1.00 1.00 C ATOM 427 CG1 VAL A 29 -19.559 -2.419 -8.651 1.00 1.00 C ATOM 428 CG2 VAL A 29 -18.081 -4.201 -9.654 1.00 1.00 C ATOM 0 H VAL A 29 -18.231 -5.806 -7.105 1.00 1.00 H new ATOM 0 HA VAL A 29 -20.746 -4.406 -7.505 1.00 1.00 H new ATOM 0 HB VAL A 29 -20.190 -4.010 -9.926 1.00 1.00 H new ATOM 0 HG11 VAL A 29 -19.278 -1.760 -9.473 1.00 1.00 H new ATOM 0 HG12 VAL A 29 -20.579 -2.194 -8.338 1.00 1.00 H new ATOM 0 HG13 VAL A 29 -18.879 -2.264 -7.813 1.00 1.00 H new ATOM 0 HG21 VAL A 29 -17.830 -3.506 -10.456 1.00 1.00 H new ATOM 0 HG22 VAL A 29 -17.349 -4.109 -8.852 1.00 1.00 H new ATOM 0 HG23 VAL A 29 -18.070 -5.220 -10.040 1.00 1.00 H new ATOM 438 N LYS A 30 -21.500 -6.350 -8.896 1.00 1.00 N ATOM 439 CA LYS A 30 -22.000 -7.618 -9.399 1.00 1.00 C ATOM 440 C LYS A 30 -21.417 -7.877 -10.790 1.00 1.00 C ATOM 441 O LYS A 30 -20.818 -6.986 -11.391 1.00 1.00 O ATOM 442 CB LYS A 30 -23.529 -7.644 -9.358 1.00 1.00 C ATOM 443 CG LYS A 30 -24.041 -8.989 -8.838 1.00 1.00 C ATOM 444 CD LYS A 30 -23.769 -9.135 -7.339 1.00 1.00 C ATOM 445 CE LYS A 30 -24.796 -10.062 -6.683 1.00 1.00 C ATOM 446 NZ LYS A 30 -24.324 -11.465 -6.719 1.00 1.00 N ATOM 0 H LYS A 30 -22.184 -5.594 -8.890 1.00 1.00 H new ATOM 0 HA LYS A 30 -21.672 -8.437 -8.759 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -23.893 -6.840 -8.718 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -23.926 -7.461 -10.356 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -25.111 -9.073 -9.027 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -23.557 -9.801 -9.380 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -22.765 -9.531 -7.185 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -23.802 -8.155 -6.863 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -24.965 -9.755 -5.651 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -25.752 -9.980 -7.200 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -25.032 -12.081 -6.270 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -24.185 -11.759 -7.707 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -23.423 -11.541 -6.205 1.00 1.00 H new