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 3 CYS SG : rot -52:sc= -23.8! USER MOD Set 1.2: A 21 CYS SG : rot 119:sc= -19.9! USER MOD Single : A 4 ASN : amide:sc= -2.79! C(o=-2.8!,f=-5!) USER MOD Single : A 9 GLN : amide:sc= -0.437 K(o=-0.44,f=-2.1!) 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+ -143:sc= 0 (180deg=-0.168) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 154:sc= -0.0592 (180deg=-0.418) USER MOD ----------------------------------------------------------------- ATOM 31 N CYS A 3 -3.025 -2.013 -4.628 1.00 1.00 N ATOM 32 CA CYS A 3 -3.800 -2.877 -3.755 1.00 1.00 C ATOM 33 C CYS A 3 -3.971 -4.231 -4.447 1.00 1.00 C ATOM 34 O CYS A 3 -3.938 -4.313 -5.674 1.00 1.00 O ATOM 35 CB CYS A 3 -5.147 -2.250 -3.389 1.00 1.00 C ATOM 36 SG CYS A 3 -6.470 -2.501 -4.627 1.00 1.00 S ATOM 0 HA CYS A 3 -3.270 -3.016 -2.813 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -5.477 -2.663 -2.436 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -5.006 -1.179 -3.241 1.00 1.00 H new ATOM 0 HG CYS A 3 -6.046 -2.125 -5.797 1.00 1.00 H new ATOM 41 N ASN A 4 -4.146 -5.258 -3.631 1.00 1.00 N ATOM 42 CA ASN A 4 -4.321 -6.604 -4.148 1.00 1.00 C ATOM 43 C ASN A 4 -5.680 -6.709 -4.841 1.00 1.00 C ATOM 44 O ASN A 4 -6.715 -6.763 -4.179 1.00 1.00 O ATOM 45 CB ASN A 4 -4.285 -7.638 -3.020 1.00 1.00 C ATOM 46 CG ASN A 4 -3.302 -8.766 -3.341 1.00 1.00 C ATOM 47 OD1 ASN A 4 -2.734 -8.842 -4.417 1.00 1.00 O ATOM 48 ND2 ASN A 4 -3.134 -9.635 -2.347 1.00 1.00 N ATOM 0 H ASN A 4 -4.170 -5.186 -2.614 1.00 1.00 H new ATOM 0 HA ASN A 4 -3.508 -6.803 -4.846 1.00 1.00 H new ATOM 0 HB2 ASN A 4 -3.996 -7.154 -2.087 1.00 1.00 H new ATOM 0 HB3 ASN A 4 -5.282 -8.052 -2.869 1.00 1.00 H new ATOM 0 HD21 ASN A 4 -2.498 -10.424 -2.461 1.00 1.00 H new ATOM 0 HD22 ASN A 4 -3.642 -9.512 -1.471 1.00 1.00 H new ATOM 55 N LEU A 5 -5.634 -6.731 -6.166 1.00 1.00 N ATOM 56 CA LEU A 5 -6.850 -6.826 -6.955 1.00 1.00 C ATOM 57 C LEU A 5 -7.452 -8.223 -6.791 1.00 1.00 C ATOM 58 O LEU A 5 -8.544 -8.373 -6.245 1.00 1.00 O ATOM 59 CB LEU A 5 -6.577 -6.442 -8.410 1.00 1.00 C ATOM 60 CG LEU A 5 -7.752 -6.594 -9.378 1.00 1.00 C ATOM 61 CD1 LEU A 5 -7.686 -5.545 -10.488 1.00 1.00 C ATOM 62 CD2 LEU A 5 -7.822 -8.016 -9.935 1.00 1.00 C ATOM 0 H LEU A 5 -4.774 -6.685 -6.712 1.00 1.00 H new ATOM 0 HA LEU A 5 -7.593 -6.114 -6.596 1.00 1.00 H new ATOM 0 HB2 LEU A 5 -6.244 -5.404 -8.434 1.00 1.00 H new ATOM 0 HB3 LEU A 5 -5.750 -7.050 -8.776 1.00 1.00 H new ATOM 0 HG LEU A 5 -8.675 -6.420 -8.826 1.00 1.00 H new ATOM 0 HD11 LEU A 5 -8.532 -5.675 -11.162 1.00 1.00 H new ATOM 0 HD12 LEU A 5 -7.722 -4.548 -10.049 1.00 1.00 H new ATOM 0 HD13 LEU A 5 -6.757 -5.663 -11.045 1.00 1.00 H new ATOM 0 HD21 LEU A 5 -8.666 -8.097 -10.620 1.00 1.00 H new ATOM 0 HD22 LEU A 5 -6.899 -8.244 -10.468 1.00 1.00 H new ATOM 0 HD23 LEU A 5 -7.951 -8.722 -9.115 1.00 1.00 H new ATOM 74 N ARG A 6 -6.712 -9.211 -7.273 1.00 1.00 N ATOM 75 CA ARG A 6 -7.159 -10.591 -7.187 1.00 1.00 C ATOM 76 C ARG A 6 -7.696 -10.890 -5.786 1.00 1.00 C ATOM 77 O ARG A 6 -8.735 -11.530 -5.638 1.00 1.00 O ATOM 78 CB ARG A 6 -6.019 -11.560 -7.505 1.00 1.00 C ATOM 79 CG ARG A 6 -5.983 -11.892 -8.998 1.00 1.00 C ATOM 80 CD ARG A 6 -4.717 -11.333 -9.653 1.00 1.00 C ATOM 81 NE ARG A 6 -3.578 -12.244 -9.413 1.00 1.00 N ATOM 82 CZ ARG A 6 -2.496 -12.332 -10.218 1.00 1.00 C ATOM 83 NH1 ARG A 6 -2.401 -11.564 -11.323 1.00 1.00 N ATOM 84 NH2 ARG A 6 -1.535 -13.180 -9.907 1.00 1.00 N ATOM 0 H ARG A 6 -5.806 -9.083 -7.724 1.00 1.00 H new ATOM 0 HA ARG A 6 -7.953 -10.728 -7.921 1.00 1.00 H new ATOM 0 HB2 ARG A 6 -5.068 -11.120 -7.203 1.00 1.00 H new ATOM 0 HB3 ARG A 6 -6.144 -12.476 -6.928 1.00 1.00 H new ATOM 0 HG2 ARG A 6 -6.021 -12.973 -9.135 1.00 1.00 H new ATOM 0 HG3 ARG A 6 -6.864 -11.477 -9.488 1.00 1.00 H new ATOM 0 HD2 ARG A 6 -4.876 -11.211 -10.724 1.00 1.00 H new ATOM 0 HD3 ARG A 6 -4.495 -10.345 -9.249 1.00 1.00 H new ATOM 0 HE ARG A 6 -3.611 -12.844 -8.588 1.00 1.00 H new ATOM 0 HH11 ARG A 6 -3.149 -10.911 -11.556 1.00 1.00 H new ATOM 0 HH12 ARG A 6 -1.581 -11.636 -11.925 1.00 1.00 H new ATOM 0 HH21 ARG A 6 -1.615 -13.757 -9.070 1.00 1.00 H new ATOM 0 HH22 ARG A 6 -0.712 -13.259 -10.504 1.00 1.00 H new ATOM 97 N ARG A 7 -6.963 -10.409 -4.792 1.00 1.00 N ATOM 98 CA ARG A 7 -7.353 -10.615 -3.407 1.00 1.00 C ATOM 99 C ARG A 7 -8.580 -9.766 -3.069 1.00 1.00 C ATOM 100 O ARG A 7 -9.514 -10.249 -2.430 1.00 1.00 O ATOM 101 CB ARG A 7 -6.212 -10.252 -2.455 1.00 1.00 C ATOM 102 CG ARG A 7 -5.942 -11.387 -1.465 1.00 1.00 C ATOM 103 CD ARG A 7 -6.680 -11.151 -0.144 1.00 1.00 C ATOM 104 NE ARG A 7 -5.882 -10.262 0.725 1.00 1.00 N ATOM 105 CZ ARG A 7 -4.943 -10.698 1.591 1.00 1.00 C ATOM 106 NH1 ARG A 7 -4.674 -12.015 1.708 1.00 1.00 N ATOM 107 NH2 ARG A 7 -4.290 -9.815 2.323 1.00 1.00 N ATOM 0 H ARG A 7 -6.102 -9.878 -4.918 1.00 1.00 H new ATOM 0 HA ARG A 7 -7.593 -11.671 -3.283 1.00 1.00 H new ATOM 0 HB2 ARG A 7 -5.309 -10.042 -3.028 1.00 1.00 H new ATOM 0 HB3 ARG A 7 -6.463 -9.342 -1.911 1.00 1.00 H new ATOM 0 HG2 ARG A 7 -6.259 -12.335 -1.898 1.00 1.00 H new ATOM 0 HG3 ARG A 7 -4.871 -11.464 -1.278 1.00 1.00 H new ATOM 0 HD2 ARG A 7 -7.656 -10.705 -0.337 1.00 1.00 H new ATOM 0 HD3 ARG A 7 -6.858 -12.102 0.359 1.00 1.00 H new ATOM 0 HE ARG A 7 -6.051 -9.258 0.667 1.00 1.00 H new ATOM 0 HH11 ARG A 7 -5.182 -12.692 1.139 1.00 1.00 H new ATOM 0 HH12 ARG A 7 -3.962 -12.334 2.366 1.00 1.00 H new ATOM 0 HH21 ARG A 7 -4.498 -8.821 2.229 1.00 1.00 H new ATOM 0 HH22 ARG A 7 -3.577 -10.127 2.983 1.00 1.00 H new ATOM 120 N CYS A 8 -8.538 -8.520 -3.514 1.00 1.00 N ATOM 121 CA CYS A 8 -9.636 -7.599 -3.267 1.00 1.00 C ATOM 122 C CYS A 8 -10.913 -8.204 -3.855 1.00 1.00 C ATOM 123 O CYS A 8 -11.939 -8.271 -3.183 1.00 1.00 O ATOM 124 CB CYS A 8 -9.349 -6.209 -3.835 1.00 1.00 C ATOM 125 SG CYS A 8 -10.834 -5.200 -4.186 1.00 1.00 S ATOM 0 H CYS A 8 -7.761 -8.125 -4.044 1.00 1.00 H new ATOM 0 HA CYS A 8 -9.762 -7.461 -2.193 1.00 1.00 H new ATOM 0 HB2 CYS A 8 -8.718 -5.668 -3.130 1.00 1.00 H new ATOM 0 HB3 CYS A 8 -8.777 -6.320 -4.756 1.00 1.00 H new ATOM 130 N GLN A 9 -10.805 -8.632 -5.105 1.00 1.00 N ATOM 131 CA GLN A 9 -11.937 -9.229 -5.792 1.00 1.00 C ATOM 132 C GLN A 9 -12.384 -10.500 -5.068 1.00 1.00 C ATOM 133 O GLN A 9 -13.582 -10.765 -4.955 1.00 1.00 O ATOM 134 CB GLN A 9 -11.599 -9.519 -7.253 1.00 1.00 C ATOM 135 CG GLN A 9 -11.344 -11.013 -7.473 1.00 1.00 C ATOM 136 CD GLN A 9 -10.847 -11.281 -8.894 1.00 1.00 C ATOM 137 OE1 GLN A 9 -9.724 -11.707 -9.117 1.00 1.00 O ATOM 138 NE2 GLN A 9 -11.741 -11.010 -9.841 1.00 1.00 N ATOM 0 H GLN A 9 -9.951 -8.577 -5.659 1.00 1.00 H new ATOM 0 HA GLN A 9 -12.763 -8.518 -5.780 1.00 1.00 H new ATOM 0 HB2 GLN A 9 -12.418 -9.189 -7.892 1.00 1.00 H new ATOM 0 HB3 GLN A 9 -10.717 -8.949 -7.546 1.00 1.00 H new ATOM 0 HG2 GLN A 9 -10.607 -11.370 -6.753 1.00 1.00 H new ATOM 0 HG3 GLN A 9 -12.262 -11.573 -7.293 1.00 1.00 H new ATOM 0 HE21 GLN A 9 -12.663 -10.656 -9.586 1.00 1.00 H new ATOM 0 HE22 GLN A 9 -11.505 -11.156 -10.822 1.00 1.00 H new ATOM 147 N LEU A 10 -11.401 -11.254 -4.600 1.00 1.00 N ATOM 148 CA LEU A 10 -11.679 -12.493 -3.891 1.00 1.00 C ATOM 149 C LEU A 10 -12.350 -12.171 -2.554 1.00 1.00 C ATOM 150 O LEU A 10 -13.125 -12.972 -2.035 1.00 1.00 O ATOM 151 CB LEU A 10 -10.405 -13.329 -3.754 1.00 1.00 C ATOM 152 CG LEU A 10 -9.964 -14.086 -5.008 1.00 1.00 C ATOM 153 CD1 LEU A 10 -8.573 -14.695 -4.819 1.00 1.00 C ATOM 154 CD2 LEU A 10 -11.000 -15.140 -5.407 1.00 1.00 C ATOM 0 H LEU A 10 -10.410 -11.032 -4.697 1.00 1.00 H new ATOM 0 HA LEU A 10 -12.377 -13.108 -4.458 1.00 1.00 H new ATOM 0 HB2 LEU A 10 -9.593 -12.670 -3.446 1.00 1.00 H new ATOM 0 HB3 LEU A 10 -10.552 -14.051 -2.950 1.00 1.00 H new ATOM 0 HG LEU A 10 -9.897 -13.373 -5.830 1.00 1.00 H new ATOM 0 HD11 LEU A 10 -8.283 -15.228 -5.725 1.00 1.00 H new ATOM 0 HD12 LEU A 10 -7.853 -13.902 -4.618 1.00 1.00 H new ATOM 0 HD13 LEU A 10 -8.591 -15.390 -3.979 1.00 1.00 H new ATOM 0 HD21 LEU A 10 -10.661 -15.663 -6.301 1.00 1.00 H new ATOM 0 HD22 LEU A 10 -11.124 -15.855 -4.594 1.00 1.00 H new ATOM 0 HD23 LEU A 10 -11.954 -14.654 -5.611 1.00 1.00 H new ATOM 166 N SER A 11 -12.029 -10.996 -2.035 1.00 1.00 N ATOM 167 CA SER A 11 -12.589 -10.558 -0.769 1.00 1.00 C ATOM 168 C SER A 11 -14.092 -10.312 -0.919 1.00 1.00 C ATOM 169 O SER A 11 -14.890 -10.834 -0.141 1.00 1.00 O ATOM 170 CB SER A 11 -11.893 -9.291 -0.265 1.00 1.00 C ATOM 171 OG SER A 11 -11.353 -9.462 1.038 1.00 1.00 O ATOM 0 H SER A 11 -11.387 -10.333 -2.469 1.00 1.00 H new ATOM 0 HA SER A 11 -12.426 -11.346 -0.034 1.00 1.00 H new ATOM 0 HB2 SER A 11 -11.095 -9.017 -0.955 1.00 1.00 H new ATOM 0 HB3 SER A 11 -12.605 -8.465 -0.257 1.00 1.00 H new ATOM 0 HG SER A 11 -10.916 -8.632 1.323 1.00 1.00 H new ATOM 177 N CYS A 12 -14.431 -9.520 -1.925 1.00 1.00 N ATOM 178 CA CYS A 12 -15.825 -9.199 -2.187 1.00 1.00 C ATOM 179 C CYS A 12 -16.560 -10.498 -2.528 1.00 1.00 C ATOM 180 O CYS A 12 -17.702 -10.694 -2.114 1.00 1.00 O ATOM 181 CB CYS A 12 -15.966 -8.155 -3.297 1.00 1.00 C ATOM 182 SG CYS A 12 -16.015 -6.421 -2.719 1.00 1.00 S ATOM 0 H CYS A 12 -13.766 -9.091 -2.568 1.00 1.00 H new ATOM 0 HA CYS A 12 -16.272 -8.752 -1.299 1.00 1.00 H new ATOM 0 HB2 CYS A 12 -15.133 -8.268 -3.991 1.00 1.00 H new ATOM 0 HB3 CYS A 12 -16.878 -8.362 -3.857 1.00 1.00 H new ATOM 187 N ARG A 13 -15.876 -11.349 -3.277 1.00 1.00 N ATOM 188 CA ARG A 13 -16.450 -12.623 -3.678 1.00 1.00 C ATOM 189 C ARG A 13 -17.241 -13.235 -2.521 1.00 1.00 C ATOM 190 O ARG A 13 -18.202 -13.969 -2.740 1.00 1.00 O ATOM 191 CB ARG A 13 -15.362 -13.603 -4.118 1.00 1.00 C ATOM 192 CG ARG A 13 -15.938 -14.694 -5.021 1.00 1.00 C ATOM 193 CD ARG A 13 -16.046 -16.025 -4.274 1.00 1.00 C ATOM 194 NE ARG A 13 -16.233 -17.133 -5.236 1.00 1.00 N ATOM 195 CZ ARG A 13 -16.366 -18.429 -4.883 1.00 1.00 C ATOM 196 NH1 ARG A 13 -16.334 -18.791 -3.582 1.00 1.00 N ATOM 197 NH2 ARG A 13 -16.529 -19.336 -5.828 1.00 1.00 N ATOM 0 H ARG A 13 -14.929 -11.182 -3.617 1.00 1.00 H new ATOM 0 HA ARG A 13 -17.116 -12.437 -4.520 1.00 1.00 H new ATOM 0 HB2 ARG A 13 -14.576 -13.065 -4.648 1.00 1.00 H new ATOM 0 HB3 ARG A 13 -14.901 -14.058 -3.241 1.00 1.00 H new ATOM 0 HG2 ARG A 13 -16.923 -14.393 -5.378 1.00 1.00 H new ATOM 0 HG3 ARG A 13 -15.304 -14.816 -5.899 1.00 1.00 H new ATOM 0 HD2 ARG A 13 -15.146 -16.194 -3.683 1.00 1.00 H new ATOM 0 HD3 ARG A 13 -16.883 -15.993 -3.577 1.00 1.00 H new ATOM 0 HE ARG A 13 -16.263 -16.903 -6.229 1.00 1.00 H new ATOM 0 HH11 ARG A 13 -16.209 -18.083 -2.859 1.00 1.00 H new ATOM 0 HH12 ARG A 13 -16.435 -19.772 -3.323 1.00 1.00 H new ATOM 0 HH21 ARG A 13 -16.553 -19.053 -6.808 1.00 1.00 H new ATOM 0 HH22 ARG A 13 -16.631 -20.320 -5.579 1.00 1.00 H new ATOM 210 N SER A 14 -16.807 -12.910 -1.310 1.00 1.00 N ATOM 211 CA SER A 14 -17.463 -13.418 -0.119 1.00 1.00 C ATOM 212 C SER A 14 -18.970 -13.171 -0.204 1.00 1.00 C ATOM 213 O SER A 14 -19.768 -14.052 0.104 1.00 1.00 O ATOM 214 CB SER A 14 -16.891 -12.774 1.140 1.00 1.00 C ATOM 215 OG SER A 14 -16.948 -13.651 2.262 1.00 1.00 O ATOM 0 H SER A 14 -16.009 -12.301 -1.130 1.00 1.00 H new ATOM 0 HA SER A 14 -17.281 -14.491 -0.061 1.00 1.00 H new ATOM 0 HB2 SER A 14 -15.856 -12.483 0.960 1.00 1.00 H new ATOM 0 HB3 SER A 14 -17.445 -11.862 1.364 1.00 1.00 H new ATOM 0 HG SER A 14 -16.571 -13.202 3.047 1.00 1.00 H new ATOM 221 N LEU A 15 -19.317 -11.962 -0.628 1.00 1.00 N ATOM 222 CA LEU A 15 -20.713 -11.585 -0.757 1.00 1.00 C ATOM 223 C LEU A 15 -21.310 -12.277 -1.985 1.00 1.00 C ATOM 224 O LEU A 15 -22.525 -12.450 -2.074 1.00 1.00 O ATOM 225 CB LEU A 15 -20.858 -10.063 -0.776 1.00 1.00 C ATOM 226 CG LEU A 15 -21.333 -9.418 0.524 1.00 1.00 C ATOM 227 CD1 LEU A 15 -20.144 -8.952 1.368 1.00 1.00 C ATOM 228 CD2 LEU A 15 -22.319 -8.283 0.246 1.00 1.00 C ATOM 0 H LEU A 15 -18.653 -11.232 -0.886 1.00 1.00 H new ATOM 0 HA LEU A 15 -21.282 -11.923 0.109 1.00 1.00 H new ATOM 0 HB2 LEU A 15 -19.894 -9.630 -1.042 1.00 1.00 H new ATOM 0 HB3 LEU A 15 -21.557 -9.795 -1.568 1.00 1.00 H new ATOM 0 HG LEU A 15 -21.867 -10.170 1.105 1.00 1.00 H new ATOM 0 HD11 LEU A 15 -20.508 -8.496 2.289 1.00 1.00 H new ATOM 0 HD12 LEU A 15 -19.513 -9.807 1.611 1.00 1.00 H new ATOM 0 HD13 LEU A 15 -19.563 -8.221 0.806 1.00 1.00 H new ATOM 0 HD21 LEU A 15 -22.641 -7.842 1.189 1.00 1.00 H new ATOM 0 HD22 LEU A 15 -21.834 -7.521 -0.364 1.00 1.00 H new ATOM 0 HD23 LEU A 15 -23.186 -8.676 -0.285 1.00 1.00 H new ATOM 240 N GLY A 16 -20.429 -12.651 -2.900 1.00 1.00 N ATOM 241 CA GLY A 16 -20.855 -13.319 -4.119 1.00 1.00 C ATOM 242 C GLY A 16 -20.359 -12.566 -5.358 1.00 1.00 C ATOM 243 O GLY A 16 -19.942 -13.184 -6.337 1.00 1.00 O ATOM 0 H GLY A 16 -19.423 -12.505 -2.823 1.00 1.00 H new ATOM 0 HA2 GLY A 16 -20.473 -14.340 -4.132 1.00 1.00 H new ATOM 0 HA3 GLY A 16 -21.943 -13.386 -4.141 1.00 1.00 H new ATOM 247 N LEU A 17 -20.420 -11.247 -5.272 1.00 1.00 N ATOM 248 CA LEU A 17 -19.982 -10.405 -6.373 1.00 1.00 C ATOM 249 C LEU A 17 -18.463 -10.235 -6.306 1.00 1.00 C ATOM 250 O LEU A 17 -17.851 -10.493 -5.271 1.00 1.00 O ATOM 251 CB LEU A 17 -20.751 -9.082 -6.375 1.00 1.00 C ATOM 252 CG LEU A 17 -20.084 -7.920 -5.637 1.00 1.00 C ATOM 253 CD1 LEU A 17 -20.953 -6.663 -5.695 1.00 1.00 C ATOM 254 CD2 LEU A 17 -19.734 -8.310 -4.200 1.00 1.00 C ATOM 0 H LEU A 17 -20.766 -10.739 -4.458 1.00 1.00 H new ATOM 0 HA LEU A 17 -20.208 -10.879 -7.328 1.00 1.00 H new ATOM 0 HB2 LEU A 17 -20.917 -8.782 -7.410 1.00 1.00 H new ATOM 0 HB3 LEU A 17 -21.732 -9.254 -5.931 1.00 1.00 H new ATOM 0 HG LEU A 17 -19.147 -7.687 -6.143 1.00 1.00 H new ATOM 0 HD11 LEU A 17 -20.456 -5.852 -5.163 1.00 1.00 H new ATOM 0 HD12 LEU A 17 -21.106 -6.374 -6.735 1.00 1.00 H new ATOM 0 HD13 LEU A 17 -21.917 -6.865 -5.229 1.00 1.00 H new ATOM 0 HD21 LEU A 17 -19.261 -7.465 -3.699 1.00 1.00 H new ATOM 0 HD22 LEU A 17 -20.643 -8.586 -3.666 1.00 1.00 H new ATOM 0 HD23 LEU A 17 -19.048 -9.157 -4.210 1.00 1.00 H new ATOM 266 N LEU A 18 -17.899 -9.801 -7.423 1.00 1.00 N ATOM 267 CA LEU A 18 -16.464 -9.594 -7.505 1.00 1.00 C ATOM 268 C LEU A 18 -16.105 -8.269 -6.826 1.00 1.00 C ATOM 269 O LEU A 18 -16.987 -7.535 -6.389 1.00 1.00 O ATOM 270 CB LEU A 18 -15.989 -9.686 -8.958 1.00 1.00 C ATOM 271 CG LEU A 18 -16.278 -8.468 -9.836 1.00 1.00 C ATOM 272 CD1 LEU A 18 -14.980 -7.863 -10.377 1.00 1.00 C ATOM 273 CD2 LEU A 18 -17.257 -8.820 -10.959 1.00 1.00 C ATOM 0 H LEU A 18 -18.410 -9.587 -8.279 1.00 1.00 H new ATOM 0 HA LEU A 18 -15.936 -10.383 -6.970 1.00 1.00 H new ATOM 0 HB2 LEU A 18 -14.913 -9.862 -8.957 1.00 1.00 H new ATOM 0 HB3 LEU A 18 -16.454 -10.558 -9.417 1.00 1.00 H new ATOM 0 HG LEU A 18 -16.757 -7.708 -9.219 1.00 1.00 H new ATOM 0 HD11 LEU A 18 -15.213 -6.998 -10.998 1.00 1.00 H new ATOM 0 HD12 LEU A 18 -14.349 -7.552 -9.545 1.00 1.00 H new ATOM 0 HD13 LEU A 18 -14.453 -8.607 -10.974 1.00 1.00 H new ATOM 0 HD21 LEU A 18 -17.445 -7.936 -11.568 1.00 1.00 H new ATOM 0 HD22 LEU A 18 -16.829 -9.605 -11.582 1.00 1.00 H new ATOM 0 HD23 LEU A 18 -18.195 -9.170 -10.528 1.00 1.00 H new ATOM 285 N GLY A 19 -14.807 -8.009 -6.758 1.00 1.00 N ATOM 286 CA GLY A 19 -14.321 -6.788 -6.140 1.00 1.00 C ATOM 287 C GLY A 19 -13.022 -6.319 -6.798 1.00 1.00 C ATOM 288 O GLY A 19 -11.932 -6.625 -6.315 1.00 1.00 O ATOM 0 H GLY A 19 -14.078 -8.623 -7.121 1.00 1.00 H new ATOM 0 HA2 GLY A 19 -15.078 -6.008 -6.224 1.00 1.00 H new ATOM 0 HA3 GLY A 19 -14.154 -6.956 -5.076 1.00 1.00 H new ATOM 292 N LYS A 20 -13.179 -5.585 -7.889 1.00 1.00 N ATOM 293 CA LYS A 20 -12.031 -5.072 -8.618 1.00 1.00 C ATOM 294 C LYS A 20 -11.323 -4.018 -7.766 1.00 1.00 C ATOM 295 O LYS A 20 -11.891 -3.508 -6.802 1.00 1.00 O ATOM 296 CB LYS A 20 -12.456 -4.562 -9.998 1.00 1.00 C ATOM 297 CG LYS A 20 -12.455 -5.696 -11.024 1.00 1.00 C ATOM 298 CD LYS A 20 -11.026 -6.103 -11.389 1.00 1.00 C ATOM 299 CE LYS A 20 -10.769 -5.914 -12.886 1.00 1.00 C ATOM 300 NZ LYS A 20 -9.755 -6.880 -13.363 1.00 1.00 N ATOM 0 H LYS A 20 -14.084 -5.333 -8.286 1.00 1.00 H new ATOM 0 HA LYS A 20 -11.311 -5.869 -8.806 1.00 1.00 H new ATOM 0 HB2 LYS A 20 -13.452 -4.123 -9.937 1.00 1.00 H new ATOM 0 HB3 LYS A 20 -11.779 -3.772 -10.323 1.00 1.00 H new ATOM 0 HG2 LYS A 20 -12.990 -6.556 -10.622 1.00 1.00 H new ATOM 0 HG3 LYS A 20 -12.988 -5.380 -11.921 1.00 1.00 H new ATOM 0 HD2 LYS A 20 -10.316 -5.506 -10.816 1.00 1.00 H new ATOM 0 HD3 LYS A 20 -10.860 -7.145 -11.116 1.00 1.00 H new ATOM 0 HE2 LYS A 20 -11.698 -6.049 -13.440 1.00 1.00 H new ATOM 0 HE3 LYS A 20 -10.429 -4.896 -13.077 1.00 1.00 H new ATOM 0 HZ1 LYS A 20 -9.150 -6.425 -14.076 1.00 1.00 H new ATOM 0 HZ2 LYS A 20 -9.171 -7.194 -12.562 1.00 1.00 H new ATOM 0 HZ3 LYS A 20 -10.231 -7.702 -13.787 1.00 1.00 H new ATOM 313 N CYS A 21 -10.089 -3.721 -8.153 1.00 1.00 N ATOM 314 CA CYS A 21 -9.296 -2.738 -7.438 1.00 1.00 C ATOM 315 C CYS A 21 -8.872 -1.649 -8.425 1.00 1.00 C ATOM 316 O CYS A 21 -7.863 -1.792 -9.114 1.00 1.00 O ATOM 317 CB CYS A 21 -8.094 -3.378 -6.743 1.00 1.00 C ATOM 318 SG CYS A 21 -6.979 -2.200 -5.896 1.00 1.00 S ATOM 0 H CYS A 21 -9.621 -4.146 -8.954 1.00 1.00 H new ATOM 0 HA CYS A 21 -9.896 -2.292 -6.645 1.00 1.00 H new ATOM 0 HB2 CYS A 21 -8.457 -4.101 -6.013 1.00 1.00 H new ATOM 0 HB3 CYS A 21 -7.518 -3.934 -7.483 1.00 1.00 H new ATOM 0 HG CYS A 21 -6.938 -2.477 -4.627 1.00 1.00 H new ATOM 323 N ILE A 22 -9.666 -0.589 -8.465 1.00 1.00 N ATOM 324 CA ILE A 22 -9.384 0.518 -9.360 1.00 1.00 C ATOM 325 C ILE A 22 -8.497 1.535 -8.638 1.00 1.00 C ATOM 326 O ILE A 22 -8.898 2.105 -7.624 1.00 1.00 O ATOM 327 CB ILE A 22 -10.686 1.113 -9.901 1.00 1.00 C ATOM 328 CG1 ILE A 22 -11.075 0.460 -11.228 1.00 1.00 C ATOM 329 CG2 ILE A 22 -10.586 2.635 -10.019 1.00 1.00 C ATOM 330 CD1 ILE A 22 -11.508 -0.989 -11.019 1.00 1.00 C ATOM 0 H ILE A 22 -10.503 -0.474 -7.893 1.00 1.00 H new ATOM 0 HA ILE A 22 -8.831 0.173 -10.233 1.00 1.00 H new ATOM 0 HB ILE A 22 -11.483 0.897 -9.189 1.00 1.00 H new ATOM 0 HG12 ILE A 22 -11.886 1.023 -11.690 1.00 1.00 H new ATOM 0 HG13 ILE A 22 -10.230 0.495 -11.916 1.00 1.00 H new ATOM 0 HG21 ILE A 22 -11.524 3.032 -10.406 1.00 1.00 H new ATOM 0 HG22 ILE A 22 -10.388 3.064 -9.037 1.00 1.00 H new ATOM 0 HG23 ILE A 22 -9.774 2.895 -10.699 1.00 1.00 H new ATOM 0 HD11 ILE A 22 -11.779 -1.430 -11.978 1.00 1.00 H new ATOM 0 HD12 ILE A 22 -10.686 -1.554 -10.579 1.00 1.00 H new ATOM 0 HD13 ILE A 22 -12.368 -1.019 -10.350 1.00 1.00 H new ATOM 342 N GLY A 23 -7.310 1.733 -9.190 1.00 1.00 N ATOM 343 CA GLY A 23 -6.362 2.672 -8.612 1.00 1.00 C ATOM 344 C GLY A 23 -5.881 2.192 -7.243 1.00 1.00 C ATOM 345 O GLY A 23 -4.871 1.496 -7.143 1.00 1.00 O ATOM 0 H GLY A 23 -6.982 1.260 -10.032 1.00 1.00 H new ATOM 0 HA2 GLY A 23 -5.509 2.791 -9.280 1.00 1.00 H new ATOM 0 HA3 GLY A 23 -6.829 3.652 -8.514 1.00 1.00 H new ATOM 349 N VAL A 24 -6.627 2.581 -6.217 1.00 1.00 N ATOM 350 CA VAL A 24 -6.289 2.200 -4.859 1.00 1.00 C ATOM 351 C VAL A 24 -7.575 2.019 -4.049 1.00 1.00 C ATOM 352 O VAL A 24 -7.586 2.236 -2.838 1.00 1.00 O ATOM 353 CB VAL A 24 -5.338 3.230 -4.246 1.00 1.00 C ATOM 354 CG1 VAL A 24 -6.109 4.284 -3.448 1.00 1.00 C ATOM 355 CG2 VAL A 24 -4.278 2.549 -3.376 1.00 1.00 C ATOM 0 H VAL A 24 -7.465 3.157 -6.302 1.00 1.00 H new ATOM 0 HA VAL A 24 -5.762 1.246 -4.851 1.00 1.00 H new ATOM 0 HB VAL A 24 -4.825 3.739 -5.062 1.00 1.00 H new ATOM 0 HG11 VAL A 24 -5.409 5.003 -3.023 1.00 1.00 H new ATOM 0 HG12 VAL A 24 -6.806 4.802 -4.107 1.00 1.00 H new ATOM 0 HG13 VAL A 24 -6.663 3.799 -2.644 1.00 1.00 H new ATOM 0 HG21 VAL A 24 -3.615 3.304 -2.953 1.00 1.00 H new ATOM 0 HG22 VAL A 24 -4.766 2.001 -2.570 1.00 1.00 H new ATOM 0 HG23 VAL A 24 -3.697 1.857 -3.985 1.00 1.00 H new ATOM 365 N LYS A 25 -8.627 1.623 -4.751 1.00 1.00 N ATOM 366 CA LYS A 25 -9.916 1.412 -4.114 1.00 1.00 C ATOM 367 C LYS A 25 -10.602 0.202 -4.748 1.00 1.00 C ATOM 368 O LYS A 25 -10.625 0.068 -5.971 1.00 1.00 O ATOM 369 CB LYS A 25 -10.755 2.692 -4.162 1.00 1.00 C ATOM 370 CG LYS A 25 -10.884 3.315 -2.771 1.00 1.00 C ATOM 371 CD LYS A 25 -10.749 4.839 -2.838 1.00 1.00 C ATOM 372 CE LYS A 25 -9.302 5.272 -2.592 1.00 1.00 C ATOM 373 NZ LYS A 25 -9.263 6.519 -1.797 1.00 1.00 N ATOM 0 H LYS A 25 -8.613 1.443 -5.755 1.00 1.00 H new ATOM 0 HA LYS A 25 -9.785 1.185 -3.056 1.00 1.00 H new ATOM 0 HB2 LYS A 25 -10.295 3.407 -4.844 1.00 1.00 H new ATOM 0 HB3 LYS A 25 -11.746 2.467 -4.557 1.00 1.00 H new ATOM 0 HG2 LYS A 25 -11.849 3.050 -2.338 1.00 1.00 H new ATOM 0 HG3 LYS A 25 -10.117 2.907 -2.113 1.00 1.00 H new ATOM 0 HD2 LYS A 25 -11.078 5.194 -3.815 1.00 1.00 H new ATOM 0 HD3 LYS A 25 -11.401 5.299 -2.095 1.00 1.00 H new ATOM 0 HE2 LYS A 25 -8.764 4.482 -2.068 1.00 1.00 H new ATOM 0 HE3 LYS A 25 -8.795 5.425 -3.545 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 -8.274 6.799 -1.639 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 -9.759 7.275 -2.312 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 -9.729 6.361 -0.881 1.00 1.00 H new ATOM 386 N CYS A 26 -11.143 -0.644 -3.891 1.00 1.00 N ATOM 387 CA CYS A 26 -11.829 -1.840 -4.354 1.00 1.00 C ATOM 388 C CYS A 26 -13.188 -1.425 -4.922 1.00 1.00 C ATOM 389 O CYS A 26 -13.726 -0.381 -4.555 1.00 1.00 O ATOM 390 CB CYS A 26 -11.970 -2.880 -3.239 1.00 1.00 C ATOM 391 SG CYS A 26 -10.423 -3.756 -2.806 1.00 1.00 S ATOM 0 H CYS A 26 -11.122 -0.529 -2.878 1.00 1.00 H new ATOM 0 HA CYS A 26 -11.240 -2.320 -5.136 1.00 1.00 H new ATOM 0 HB2 CYS A 26 -12.353 -2.385 -2.346 1.00 1.00 H new ATOM 0 HB3 CYS A 26 -12.716 -3.616 -3.540 1.00 1.00 H new ATOM 396 N GLU A 27 -13.704 -2.264 -5.809 1.00 1.00 N ATOM 397 CA GLU A 27 -14.990 -1.997 -6.431 1.00 1.00 C ATOM 398 C GLU A 27 -15.803 -3.288 -6.544 1.00 1.00 C ATOM 399 O GLU A 27 -15.565 -4.099 -7.438 1.00 1.00 O ATOM 400 CB GLU A 27 -14.809 -1.340 -7.800 1.00 1.00 C ATOM 401 CG GLU A 27 -15.145 0.147 -7.744 1.00 1.00 C ATOM 402 CD GLU A 27 -14.032 0.986 -8.374 1.00 1.00 C ATOM 403 OE1 GLU A 27 -13.327 1.718 -7.662 1.00 1.00 O ATOM 404 OE2 GLU A 27 -13.910 0.857 -9.652 1.00 1.00 O ATOM 0 H GLU A 27 -13.255 -3.128 -6.111 1.00 1.00 H new ATOM 0 HA GLU A 27 -15.540 -1.299 -5.800 1.00 1.00 H new ATOM 0 HB2 GLU A 27 -13.781 -1.471 -8.137 1.00 1.00 H new ATOM 0 HB3 GLU A 27 -15.449 -1.833 -8.531 1.00 1.00 H new ATOM 0 HG2 GLU A 27 -16.084 0.331 -8.267 1.00 1.00 H new ATOM 0 HG3 GLU A 27 -15.292 0.451 -6.708 1.00 1.00 H new ATOM 412 N CYS A 28 -16.745 -3.438 -5.624 1.00 1.00 N ATOM 413 CA CYS A 28 -17.594 -4.618 -5.610 1.00 1.00 C ATOM 414 C CYS A 28 -18.627 -4.479 -6.730 1.00 1.00 C ATOM 415 O CYS A 28 -19.379 -3.505 -6.769 1.00 1.00 O ATOM 416 CB CYS A 28 -18.255 -4.823 -4.246 1.00 1.00 C ATOM 417 SG CYS A 28 -17.105 -5.283 -2.897 1.00 1.00 S ATOM 0 H CYS A 28 -16.939 -2.763 -4.884 1.00 1.00 H new ATOM 0 HA CYS A 28 -16.988 -5.507 -5.784 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -18.772 -3.905 -3.967 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -19.014 -5.600 -4.339 1.00 1.00 H new ATOM 422 N VAL A 29 -18.632 -5.467 -7.612 1.00 1.00 N ATOM 423 CA VAL A 29 -19.562 -5.467 -8.729 1.00 1.00 C ATOM 424 C VAL A 29 -19.884 -6.911 -9.119 1.00 1.00 C ATOM 425 O VAL A 29 -19.153 -7.832 -8.758 1.00 1.00 O ATOM 426 CB VAL A 29 -18.988 -4.650 -9.887 1.00 1.00 C ATOM 427 CG1 VAL A 29 -18.861 -3.172 -9.507 1.00 1.00 C ATOM 428 CG2 VAL A 29 -17.640 -5.214 -10.342 1.00 1.00 C ATOM 0 H VAL A 29 -18.008 -6.273 -7.576 1.00 1.00 H new ATOM 0 HA VAL A 29 -20.500 -4.990 -8.445 1.00 1.00 H new ATOM 0 HB VAL A 29 -19.683 -4.724 -10.724 1.00 1.00 H new ATOM 0 HG11 VAL A 29 -18.450 -2.614 -10.348 1.00 1.00 H new ATOM 0 HG12 VAL A 29 -19.844 -2.776 -9.254 1.00 1.00 H new ATOM 0 HG13 VAL A 29 -18.198 -3.073 -8.648 1.00 1.00 H new ATOM 0 HG21 VAL A 29 -17.254 -4.614 -11.166 1.00 1.00 H new ATOM 0 HG22 VAL A 29 -16.935 -5.185 -9.511 1.00 1.00 H new ATOM 0 HG23 VAL A 29 -17.770 -6.245 -10.673 1.00 1.00 H new ATOM 438 N LYS A 30 -20.978 -7.062 -9.850 1.00 1.00 N ATOM 439 CA LYS A 30 -21.405 -8.380 -10.293 1.00 1.00 C ATOM 440 C LYS A 30 -20.870 -8.636 -11.702 1.00 1.00 C ATOM 441 O LYS A 30 -20.684 -7.704 -12.480 1.00 1.00 O ATOM 442 CB LYS A 30 -22.924 -8.516 -10.176 1.00 1.00 C ATOM 443 CG LYS A 30 -23.460 -9.545 -11.174 1.00 1.00 C ATOM 444 CD LYS A 30 -23.664 -8.917 -12.554 1.00 1.00 C ATOM 445 CE LYS A 30 -25.053 -9.244 -13.107 1.00 1.00 C ATOM 446 NZ LYS A 30 -26.104 -8.640 -12.258 1.00 1.00 N ATOM 0 H LYS A 30 -21.582 -6.295 -10.147 1.00 1.00 H new ATOM 0 HA LYS A 30 -20.988 -9.154 -9.649 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -23.189 -8.815 -9.162 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -23.394 -7.549 -10.357 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -22.763 -10.380 -11.250 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -24.405 -9.950 -10.812 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -23.541 -7.836 -12.487 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -22.900 -9.283 -13.240 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -25.142 -8.870 -14.127 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -25.189 -10.325 -13.150 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -26.959 -8.477 -12.827 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -26.328 -9.284 -11.473 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -25.764 -7.734 -11.877 1.00 1.00 H new