USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 189 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 5 CYS SG : rot 158:sc= 0.0687 USER MOD Set 1.2: A 8 CYS SG : rot -42:sc= -0.467 USER MOD Set 1.3: A 21 HIS : no HE2:sc= -2.43 K(o=-4.2,f=-4.9) USER MOD Set 1.4: A 26 HIS : no HE2:sc= -1.35 K(o=-4.2,f=-5.8) USER MOD Set 2.1: A 10 TYR OH : rot 22:sc= 0.571 USER MOD Set 2.2: A 12 SER OG : rot 40:sc= 1.21 USER MOD Set 2.3: A 17 ASN : amide:sc= -0.698 K(o=1.1,f=1.6) USER MOD Set 3.1: A 16 SER OG : rot 180:sc= 0.467 USER MOD Set 3.2: A 19 LYS NZ :NH3+ -111:sc= -2.64! (180deg=-6.01!) USER MOD Set 4.1: A 6 GLN : amide:sc= -4.18! C(o=-4.2!,f=-2.5!) USER MOD Set 4.2: A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 GLN : amide:sc= -3.12! C(o=-3.1!,f=-2.4!) USER MOD Single : A 15 SER OG : rot -92:sc= 0.671 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -115:sc= -0.127 (180deg=-0.631) USER MOD Single : A 24 THR OG1 : rot 89:sc= 0.41 USER MOD Single : A 25 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.153) USER MOD ----------------------------------------------------------------- ATOM 39 N TYR A 3 -3.873 -2.788 8.601 1.00 0.00 N ATOM 40 CA TYR A 3 -2.693 -2.315 7.814 1.00 0.00 C ATOM 41 C TYR A 3 -3.019 -1.032 7.038 1.00 0.00 C ATOM 42 O TYR A 3 -3.840 -1.042 6.140 1.00 0.00 O ATOM 43 CB TYR A 3 -2.281 -3.413 6.835 1.00 0.00 C ATOM 44 CG TYR A 3 -2.203 -4.769 7.532 1.00 0.00 C ATOM 45 CD1 TYR A 3 -1.176 -5.089 8.399 1.00 0.00 C ATOM 46 CD2 TYR A 3 -3.188 -5.694 7.289 1.00 0.00 C ATOM 47 CE1 TYR A 3 -1.143 -6.322 9.008 1.00 0.00 C ATOM 48 CE2 TYR A 3 -3.153 -6.926 7.896 1.00 0.00 C ATOM 49 CZ TYR A 3 -2.127 -7.255 8.761 1.00 0.00 C ATOM 50 OH TYR A 3 -2.063 -8.493 9.371 1.00 0.00 O ATOM 0 HA TYR A 3 -1.879 -2.094 8.504 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -2.998 -3.462 6.016 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -1.313 -3.170 6.397 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -0.397 -4.369 8.599 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -3.997 -5.451 6.615 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -0.338 -6.561 9.687 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -3.935 -7.644 7.695 1.00 0.00 H new ATOM 0 HH TYR A 3 -2.831 -9.034 9.094 1.00 0.00 H new ATOM 60 N GLN A 4 -2.344 0.019 7.426 1.00 0.00 N ATOM 61 CA GLN A 4 -2.498 1.371 6.809 1.00 0.00 C ATOM 62 C GLN A 4 -1.187 1.595 6.038 1.00 0.00 C ATOM 63 O GLN A 4 -0.157 1.050 6.388 1.00 0.00 O ATOM 64 CB GLN A 4 -2.718 2.368 7.992 1.00 0.00 C ATOM 65 CG GLN A 4 -2.616 3.887 7.634 1.00 0.00 C ATOM 66 CD GLN A 4 -3.464 4.296 6.423 1.00 0.00 C ATOM 67 OE1 GLN A 4 -4.676 4.248 6.451 1.00 0.00 O ATOM 68 NE2 GLN A 4 -2.860 4.708 5.342 1.00 0.00 N ATOM 0 H GLN A 4 -1.660 -0.008 8.182 1.00 0.00 H new ATOM 0 HA GLN A 4 -3.335 1.495 6.122 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -3.703 2.181 8.421 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -1.985 2.148 8.768 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -2.925 4.476 8.498 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -1.573 4.135 7.436 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -1.841 4.751 5.312 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -3.407 4.987 4.527 1.00 0.00 H new ATOM 77 N CYS A 5 -1.266 2.395 5.010 1.00 0.00 N ATOM 78 CA CYS A 5 -0.066 2.696 4.174 1.00 0.00 C ATOM 79 C CYS A 5 0.745 3.811 4.843 1.00 0.00 C ATOM 80 O CYS A 5 0.190 4.597 5.585 1.00 0.00 O ATOM 81 CB CYS A 5 -0.593 3.096 2.788 1.00 0.00 C ATOM 82 SG CYS A 5 0.536 3.931 1.661 1.00 0.00 S ATOM 0 H CYS A 5 -2.123 2.860 4.709 1.00 0.00 H new ATOM 0 HA CYS A 5 0.604 1.843 4.072 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.950 2.193 2.294 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.458 3.743 2.934 1.00 0.00 H new ATOM 0 HG CYS A 5 0.119 3.780 0.439 1.00 0.00 H new ATOM 87 N GLN A 6 2.022 3.842 4.553 1.00 0.00 N ATOM 88 CA GLN A 6 2.929 4.877 5.147 1.00 0.00 C ATOM 89 C GLN A 6 3.603 5.766 4.088 1.00 0.00 C ATOM 90 O GLN A 6 4.756 6.132 4.219 1.00 0.00 O ATOM 91 CB GLN A 6 3.998 4.128 6.007 1.00 0.00 C ATOM 92 CG GLN A 6 4.764 3.046 5.178 1.00 0.00 C ATOM 93 CD GLN A 6 3.916 1.785 4.903 1.00 0.00 C ATOM 94 OE1 GLN A 6 4.170 1.062 3.965 1.00 0.00 O ATOM 95 NE2 GLN A 6 2.918 1.475 5.685 1.00 0.00 N ATOM 0 H GLN A 6 2.482 3.186 3.922 1.00 0.00 H new ATOM 0 HA GLN A 6 2.336 5.556 5.760 1.00 0.00 H new ATOM 0 HB2 GLN A 6 4.710 4.849 6.408 1.00 0.00 H new ATOM 0 HB3 GLN A 6 3.511 3.654 6.859 1.00 0.00 H new ATOM 0 HG2 GLN A 6 5.079 3.479 4.229 1.00 0.00 H new ATOM 0 HG3 GLN A 6 5.669 2.759 5.714 1.00 0.00 H new ATOM 0 HE21 GLN A 6 2.689 2.071 6.480 1.00 0.00 H new ATOM 0 HE22 GLN A 6 2.367 0.636 5.501 1.00 0.00 H new ATOM 104 N TYR A 7 2.856 6.086 3.064 1.00 0.00 N ATOM 105 CA TYR A 7 3.366 6.955 1.954 1.00 0.00 C ATOM 106 C TYR A 7 2.275 8.004 1.698 1.00 0.00 C ATOM 107 O TYR A 7 2.529 9.192 1.735 1.00 0.00 O ATOM 108 CB TYR A 7 3.607 6.090 0.697 1.00 0.00 C ATOM 109 CG TYR A 7 4.495 4.886 1.055 1.00 0.00 C ATOM 110 CD1 TYR A 7 5.834 5.022 1.373 1.00 0.00 C ATOM 111 CD2 TYR A 7 3.940 3.619 1.053 1.00 0.00 C ATOM 112 CE1 TYR A 7 6.596 3.911 1.680 1.00 0.00 C ATOM 113 CE2 TYR A 7 4.707 2.517 1.359 1.00 0.00 C ATOM 114 CZ TYR A 7 6.039 2.650 1.675 1.00 0.00 C ATOM 115 OH TYR A 7 6.801 1.539 1.972 1.00 0.00 O ATOM 0 H TYR A 7 1.892 5.776 2.945 1.00 0.00 H new ATOM 0 HA TYR A 7 4.310 7.436 2.207 1.00 0.00 H new ATOM 0 HB2 TYR A 7 2.655 5.744 0.294 1.00 0.00 H new ATOM 0 HB3 TYR A 7 4.084 6.687 -0.080 1.00 0.00 H new ATOM 0 HD1 TYR A 7 6.287 6.002 1.381 1.00 0.00 H new ATOM 0 HD2 TYR A 7 2.895 3.493 0.809 1.00 0.00 H new ATOM 0 HE1 TYR A 7 7.640 4.032 1.927 1.00 0.00 H new ATOM 0 HE2 TYR A 7 4.257 1.535 1.351 1.00 0.00 H new ATOM 0 HH TYR A 7 6.242 0.736 1.921 1.00 0.00 H new ATOM 125 N CYS A 8 1.091 7.500 1.439 1.00 0.00 N ATOM 126 CA CYS A 8 -0.132 8.328 1.162 1.00 0.00 C ATOM 127 C CYS A 8 -1.114 7.954 2.289 1.00 0.00 C ATOM 128 O CYS A 8 -0.685 7.571 3.360 1.00 0.00 O ATOM 129 CB CYS A 8 -0.732 7.950 -0.199 1.00 0.00 C ATOM 130 SG CYS A 8 -1.662 6.399 -0.288 1.00 0.00 S ATOM 0 H CYS A 8 0.914 6.496 1.407 1.00 0.00 H new ATOM 0 HA CYS A 8 0.088 9.395 1.132 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.392 8.759 -0.514 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.080 7.900 -0.924 1.00 0.00 H new ATOM 0 HG CYS A 8 -1.034 5.477 0.380 1.00 0.00 H new ATOM 135 N GLU A 9 -2.400 8.058 2.038 1.00 0.00 N ATOM 136 CA GLU A 9 -3.406 7.710 3.107 1.00 0.00 C ATOM 137 C GLU A 9 -4.386 6.583 2.708 1.00 0.00 C ATOM 138 O GLU A 9 -5.584 6.705 2.885 1.00 0.00 O ATOM 139 CB GLU A 9 -4.173 9.024 3.455 1.00 0.00 C ATOM 140 CG GLU A 9 -5.127 8.926 4.700 1.00 0.00 C ATOM 141 CD GLU A 9 -4.378 8.515 5.986 1.00 0.00 C ATOM 142 OE1 GLU A 9 -4.031 7.350 6.088 1.00 0.00 O ATOM 143 OE2 GLU A 9 -4.189 9.398 6.805 1.00 0.00 O ATOM 0 H GLU A 9 -2.797 8.365 1.150 1.00 0.00 H new ATOM 0 HA GLU A 9 -2.874 7.311 3.970 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -3.445 9.815 3.635 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -4.761 9.324 2.588 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -5.613 9.889 4.858 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -5.915 8.201 4.494 1.00 0.00 H new ATOM 150 N TYR A 10 -3.867 5.504 2.175 1.00 0.00 N ATOM 151 CA TYR A 10 -4.751 4.371 1.775 1.00 0.00 C ATOM 152 C TYR A 10 -4.594 3.240 2.798 1.00 0.00 C ATOM 153 O TYR A 10 -3.518 3.015 3.308 1.00 0.00 O ATOM 154 CB TYR A 10 -4.316 3.933 0.379 1.00 0.00 C ATOM 155 CG TYR A 10 -4.919 2.567 0.027 1.00 0.00 C ATOM 156 CD1 TYR A 10 -4.213 1.432 0.364 1.00 0.00 C ATOM 157 CD2 TYR A 10 -6.144 2.444 -0.594 1.00 0.00 C ATOM 158 CE1 TYR A 10 -4.722 0.194 0.086 1.00 0.00 C ATOM 159 CE2 TYR A 10 -6.653 1.191 -0.875 1.00 0.00 C ATOM 160 CZ TYR A 10 -5.940 0.063 -0.532 1.00 0.00 C ATOM 161 OH TYR A 10 -6.432 -1.200 -0.789 1.00 0.00 O ATOM 0 H TYR A 10 -2.872 5.361 2.001 1.00 0.00 H new ATOM 0 HA TYR A 10 -5.803 4.656 1.753 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -4.631 4.675 -0.355 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -3.228 3.879 0.332 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -3.253 1.521 0.850 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -6.705 3.327 -0.861 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -4.161 -0.688 0.355 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -7.611 1.095 -1.364 1.00 0.00 H new ATOM 0 HH TYR A 10 -6.004 -1.846 -0.189 1.00 0.00 H new ATOM 171 N ARG A 11 -5.680 2.562 3.064 1.00 0.00 N ATOM 172 CA ARG A 11 -5.660 1.431 4.043 1.00 0.00 C ATOM 173 C ARG A 11 -6.290 0.213 3.343 1.00 0.00 C ATOM 174 O ARG A 11 -7.084 0.356 2.430 1.00 0.00 O ATOM 175 CB ARG A 11 -6.472 1.861 5.296 1.00 0.00 C ATOM 176 CG ARG A 11 -6.184 0.945 6.504 1.00 0.00 C ATOM 177 CD ARG A 11 -6.706 1.591 7.805 1.00 0.00 C ATOM 178 NE ARG A 11 -6.165 0.807 8.957 1.00 0.00 N ATOM 179 CZ ARG A 11 -6.971 0.249 9.816 1.00 0.00 C ATOM 180 NH1 ARG A 11 -7.494 0.981 10.768 1.00 0.00 N ATOM 181 NH2 ARG A 11 -7.226 -1.020 9.689 1.00 0.00 N ATOM 0 H ARG A 11 -6.590 2.745 2.641 1.00 0.00 H new ATOM 0 HA ARG A 11 -4.651 1.173 4.366 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -6.226 2.891 5.553 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -7.537 1.836 5.066 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -6.660 -0.024 6.355 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -5.112 0.765 6.585 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -6.388 2.632 7.869 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -7.796 1.590 7.821 1.00 0.00 H new ATOM 0 HE ARG A 11 -5.156 0.708 9.072 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -7.269 1.974 10.830 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -8.126 0.558 11.447 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -6.799 -1.553 8.931 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -7.853 -1.483 10.347 1.00 0.00 H new ATOM 195 N SER A 12 -5.910 -0.950 3.806 1.00 0.00 N ATOM 196 CA SER A 12 -6.415 -2.251 3.249 1.00 0.00 C ATOM 197 C SER A 12 -7.040 -3.103 4.346 1.00 0.00 C ATOM 198 O SER A 12 -8.075 -3.709 4.149 1.00 0.00 O ATOM 199 CB SER A 12 -5.272 -3.077 2.636 1.00 0.00 C ATOM 200 OG SER A 12 -5.037 -2.550 1.342 1.00 0.00 O ATOM 0 H SER A 12 -5.248 -1.059 4.574 1.00 0.00 H new ATOM 0 HA SER A 12 -7.152 -1.997 2.487 1.00 0.00 H new ATOM 0 HB2 SER A 12 -4.374 -3.010 3.250 1.00 0.00 H new ATOM 0 HB3 SER A 12 -5.543 -4.131 2.581 1.00 0.00 H new ATOM 0 HG SER A 12 -5.103 -1.573 1.370 1.00 0.00 H new ATOM 206 N ALA A 13 -6.371 -3.112 5.473 1.00 0.00 N ATOM 207 CA ALA A 13 -6.828 -3.904 6.660 1.00 0.00 C ATOM 208 C ALA A 13 -6.970 -5.373 6.207 1.00 0.00 C ATOM 209 O ALA A 13 -7.822 -6.106 6.669 1.00 0.00 O ATOM 210 CB ALA A 13 -8.184 -3.320 7.157 1.00 0.00 C ATOM 0 H ALA A 13 -5.507 -2.591 5.624 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.119 -3.852 7.486 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -8.529 -3.887 8.021 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -8.049 -2.276 7.438 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -8.924 -3.388 6.359 1.00 0.00 H new ATOM 216 N ASP A 14 -6.096 -5.732 5.294 1.00 0.00 N ATOM 217 CA ASP A 14 -6.046 -7.107 4.715 1.00 0.00 C ATOM 218 C ASP A 14 -4.624 -7.639 4.902 1.00 0.00 C ATOM 219 O ASP A 14 -4.444 -8.581 5.644 1.00 0.00 O ATOM 220 CB ASP A 14 -6.390 -7.032 3.226 1.00 0.00 C ATOM 221 CG ASP A 14 -6.170 -8.412 2.575 1.00 0.00 C ATOM 222 OD1 ASP A 14 -6.932 -9.315 2.888 1.00 0.00 O ATOM 223 OD2 ASP A 14 -5.235 -8.473 1.794 1.00 0.00 O ATOM 0 H ASP A 14 -5.390 -5.100 4.915 1.00 0.00 H new ATOM 0 HA ASP A 14 -6.759 -7.768 5.207 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -7.426 -6.719 3.097 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -5.767 -6.284 2.736 1.00 0.00 H new ATOM 228 N SER A 15 -3.717 -6.979 4.204 1.00 0.00 N ATOM 229 CA SER A 15 -2.229 -7.222 4.147 1.00 0.00 C ATOM 230 C SER A 15 -1.698 -7.416 2.714 1.00 0.00 C ATOM 231 O SER A 15 -0.854 -6.660 2.270 1.00 0.00 O ATOM 232 CB SER A 15 -1.821 -8.476 4.981 1.00 0.00 C ATOM 233 OG SER A 15 -2.501 -9.568 4.376 1.00 0.00 O ATOM 0 H SER A 15 -3.988 -6.197 3.609 1.00 0.00 H new ATOM 0 HA SER A 15 -1.783 -6.320 4.567 1.00 0.00 H new ATOM 0 HB2 SER A 15 -0.742 -8.626 4.962 1.00 0.00 H new ATOM 0 HB3 SER A 15 -2.109 -8.364 6.026 1.00 0.00 H new ATOM 0 HG SER A 15 -3.362 -9.706 4.823 1.00 0.00 H new ATOM 239 N SER A 16 -2.181 -8.403 2.002 1.00 0.00 N ATOM 240 CA SER A 16 -1.694 -8.635 0.601 1.00 0.00 C ATOM 241 C SER A 16 -2.131 -7.448 -0.263 1.00 0.00 C ATOM 242 O SER A 16 -1.392 -6.938 -1.085 1.00 0.00 O ATOM 243 CB SER A 16 -2.302 -9.970 0.102 1.00 0.00 C ATOM 244 OG SER A 16 -1.871 -10.113 -1.244 1.00 0.00 O ATOM 0 H SER A 16 -2.891 -9.059 2.327 1.00 0.00 H new ATOM 0 HA SER A 16 -0.608 -8.709 0.550 1.00 0.00 H new ATOM 0 HB2 SER A 16 -1.962 -10.807 0.712 1.00 0.00 H new ATOM 0 HB3 SER A 16 -3.390 -9.951 0.164 1.00 0.00 H new ATOM 0 HG SER A 16 -2.227 -10.948 -1.614 1.00 0.00 H new ATOM 250 N ASN A 17 -3.355 -7.064 -0.033 1.00 0.00 N ATOM 251 CA ASN A 17 -3.972 -5.915 -0.759 1.00 0.00 C ATOM 252 C ASN A 17 -3.067 -4.684 -0.555 1.00 0.00 C ATOM 253 O ASN A 17 -2.937 -3.863 -1.443 1.00 0.00 O ATOM 254 CB ASN A 17 -5.374 -5.695 -0.168 1.00 0.00 C ATOM 255 CG ASN A 17 -6.137 -4.530 -0.809 1.00 0.00 C ATOM 256 OD1 ASN A 17 -7.131 -4.080 -0.274 1.00 0.00 O ATOM 257 ND2 ASN A 17 -5.740 -4.007 -1.933 1.00 0.00 N ATOM 0 H ASN A 17 -3.971 -7.510 0.646 1.00 0.00 H new ATOM 0 HA ASN A 17 -4.066 -6.098 -1.829 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -5.956 -6.609 -0.287 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -5.283 -5.513 0.903 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -6.261 -3.234 -2.348 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -4.908 -4.370 -2.399 1.00 0.00 H new ATOM 264 N LEU A 18 -2.463 -4.600 0.609 1.00 0.00 N ATOM 265 CA LEU A 18 -1.575 -3.435 0.898 1.00 0.00 C ATOM 266 C LEU A 18 -0.224 -3.517 0.171 1.00 0.00 C ATOM 267 O LEU A 18 0.150 -2.553 -0.468 1.00 0.00 O ATOM 268 CB LEU A 18 -1.381 -3.370 2.430 1.00 0.00 C ATOM 269 CG LEU A 18 -0.722 -2.031 2.876 1.00 0.00 C ATOM 270 CD1 LEU A 18 -1.624 -0.822 2.506 1.00 0.00 C ATOM 271 CD2 LEU A 18 -0.570 -2.059 4.406 1.00 0.00 C ATOM 0 H LEU A 18 -2.547 -5.283 1.362 1.00 0.00 H new ATOM 0 HA LEU A 18 -2.046 -2.526 0.525 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -2.347 -3.481 2.923 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.760 -4.206 2.753 1.00 0.00 H new ATOM 0 HG LEU A 18 0.241 -1.925 2.376 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -1.143 0.102 2.827 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.774 -0.797 1.427 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.588 -0.922 3.004 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -0.110 -1.130 4.743 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.552 -2.166 4.867 1.00 0.00 H new ATOM 0 HD23 LEU A 18 0.060 -2.901 4.694 1.00 0.00 H new ATOM 283 N LYS A 19 0.510 -4.604 0.257 1.00 0.00 N ATOM 284 CA LYS A 19 1.821 -4.617 -0.488 1.00 0.00 C ATOM 285 C LYS A 19 1.629 -4.264 -1.975 1.00 0.00 C ATOM 286 O LYS A 19 2.428 -3.533 -2.523 1.00 0.00 O ATOM 287 CB LYS A 19 2.509 -6.002 -0.385 1.00 0.00 C ATOM 288 CG LYS A 19 1.660 -7.151 -0.916 1.00 0.00 C ATOM 289 CD LYS A 19 2.579 -8.388 -0.987 1.00 0.00 C ATOM 290 CE LYS A 19 1.770 -9.634 -1.387 1.00 0.00 C ATOM 291 NZ LYS A 19 0.948 -10.098 -0.239 1.00 0.00 N ATOM 0 H LYS A 19 0.278 -5.447 0.783 1.00 0.00 H new ATOM 0 HA LYS A 19 2.454 -3.862 -0.022 1.00 0.00 H new ATOM 0 HB2 LYS A 19 3.449 -5.972 -0.936 1.00 0.00 H new ATOM 0 HB3 LYS A 19 2.757 -6.198 0.658 1.00 0.00 H new ATOM 0 HG2 LYS A 19 0.809 -7.338 -0.261 1.00 0.00 H new ATOM 0 HG3 LYS A 19 1.257 -6.912 -1.900 1.00 0.00 H new ATOM 0 HD2 LYS A 19 3.376 -8.216 -1.711 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.056 -8.551 -0.020 1.00 0.00 H new ATOM 0 HE2 LYS A 19 1.126 -9.402 -2.236 1.00 0.00 H new ATOM 0 HE3 LYS A 19 2.445 -10.428 -1.706 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 1.319 -11.005 0.109 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 0.987 -9.392 0.524 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -0.038 -10.222 -0.546 1.00 0.00 H new ATOM 305 N THR A 20 0.595 -4.782 -2.600 1.00 0.00 N ATOM 306 CA THR A 20 0.370 -4.457 -4.042 1.00 0.00 C ATOM 307 C THR A 20 0.246 -2.944 -4.136 1.00 0.00 C ATOM 308 O THR A 20 0.982 -2.345 -4.892 1.00 0.00 O ATOM 309 CB THR A 20 -0.917 -5.142 -4.536 1.00 0.00 C ATOM 310 OG1 THR A 20 -0.714 -6.513 -4.217 1.00 0.00 O ATOM 311 CG2 THR A 20 -0.947 -5.136 -6.086 1.00 0.00 C ATOM 0 H THR A 20 -0.092 -5.407 -2.179 1.00 0.00 H new ATOM 0 HA THR A 20 1.191 -4.813 -4.665 1.00 0.00 H new ATOM 0 HB THR A 20 -1.803 -4.666 -4.116 1.00 0.00 H new ATOM 0 HG1 THR A 20 -1.495 -7.033 -4.498 1.00 0.00 H new ATOM 0 HG21 THR A 20 -1.859 -5.621 -6.434 1.00 0.00 H new ATOM 0 HG22 THR A 20 -0.923 -4.108 -6.446 1.00 0.00 H new ATOM 0 HG23 THR A 20 -0.080 -5.675 -6.469 1.00 0.00 H new ATOM 319 N HIS A 21 -0.666 -2.381 -3.375 1.00 0.00 N ATOM 320 CA HIS A 21 -0.862 -0.891 -3.379 1.00 0.00 C ATOM 321 C HIS A 21 0.530 -0.199 -3.405 1.00 0.00 C ATOM 322 O HIS A 21 0.809 0.642 -4.235 1.00 0.00 O ATOM 323 CB HIS A 21 -1.668 -0.554 -2.102 1.00 0.00 C ATOM 324 CG HIS A 21 -1.752 0.949 -1.856 1.00 0.00 C ATOM 325 ND1 HIS A 21 -2.630 1.775 -2.345 1.00 0.00 N ATOM 326 CD2 HIS A 21 -0.925 1.728 -1.078 1.00 0.00 C ATOM 327 CE1 HIS A 21 -2.381 2.978 -1.914 1.00 0.00 C ATOM 328 NE2 HIS A 21 -1.336 2.965 -1.138 1.00 0.00 N ATOM 0 H HIS A 21 -1.287 -2.892 -2.747 1.00 0.00 H new ATOM 0 HA HIS A 21 -1.407 -0.537 -4.254 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -2.674 -0.963 -2.191 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -1.203 -1.036 -1.242 1.00 0.00 H new ATOM 0 HD1 HIS A 21 -3.395 1.520 -2.969 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -0.076 1.374 -0.512 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -2.957 3.857 -2.164 1.00 0.00 H new ATOM 336 N ILE A 22 1.374 -0.589 -2.479 1.00 0.00 N ATOM 337 CA ILE A 22 2.752 -0.001 -2.393 1.00 0.00 C ATOM 338 C ILE A 22 3.603 -0.163 -3.673 1.00 0.00 C ATOM 339 O ILE A 22 4.102 0.828 -4.163 1.00 0.00 O ATOM 340 CB ILE A 22 3.520 -0.643 -1.201 1.00 0.00 C ATOM 341 CG1 ILE A 22 2.716 -0.355 0.099 1.00 0.00 C ATOM 342 CG2 ILE A 22 4.956 -0.007 -1.114 1.00 0.00 C ATOM 343 CD1 ILE A 22 3.332 -1.073 1.313 1.00 0.00 C ATOM 0 H ILE A 22 1.167 -1.295 -1.773 1.00 0.00 H new ATOM 0 HA ILE A 22 2.604 1.070 -2.252 1.00 0.00 H new ATOM 0 HB ILE A 22 3.625 -1.720 -1.336 1.00 0.00 H new ATOM 0 HG12 ILE A 22 2.693 0.719 0.283 1.00 0.00 H new ATOM 0 HG13 ILE A 22 1.683 -0.679 -0.031 1.00 0.00 H new ATOM 0 HG21 ILE A 22 5.501 -0.451 -0.281 1.00 0.00 H new ATOM 0 HG22 ILE A 22 5.495 -0.196 -2.042 1.00 0.00 H new ATOM 0 HG23 ILE A 22 4.869 1.068 -0.958 1.00 0.00 H new ATOM 0 HD11 ILE A 22 2.745 -0.850 2.204 1.00 0.00 H new ATOM 0 HD12 ILE A 22 3.331 -2.149 1.138 1.00 0.00 H new ATOM 0 HD13 ILE A 22 4.356 -0.730 1.458 1.00 0.00 H new ATOM 355 N LYS A 23 3.757 -1.355 -4.200 1.00 0.00 N ATOM 356 CA LYS A 23 4.601 -1.486 -5.445 1.00 0.00 C ATOM 357 C LYS A 23 3.962 -0.851 -6.695 1.00 0.00 C ATOM 358 O LYS A 23 4.646 -0.314 -7.545 1.00 0.00 O ATOM 359 CB LYS A 23 4.897 -2.996 -5.761 1.00 0.00 C ATOM 360 CG LYS A 23 3.616 -3.852 -5.846 1.00 0.00 C ATOM 361 CD LYS A 23 3.944 -5.229 -6.496 1.00 0.00 C ATOM 362 CE LYS A 23 2.995 -6.318 -5.955 1.00 0.00 C ATOM 363 NZ LYS A 23 3.263 -6.543 -4.500 1.00 0.00 N ATOM 0 H LYS A 23 3.353 -2.220 -3.842 1.00 0.00 H new ATOM 0 HA LYS A 23 5.521 -0.944 -5.225 1.00 0.00 H new ATOM 0 HB2 LYS A 23 5.438 -3.066 -6.705 1.00 0.00 H new ATOM 0 HB3 LYS A 23 5.550 -3.403 -4.989 1.00 0.00 H new ATOM 0 HG2 LYS A 23 3.200 -4.000 -4.850 1.00 0.00 H new ATOM 0 HG3 LYS A 23 2.859 -3.333 -6.434 1.00 0.00 H new ATOM 0 HD2 LYS A 23 3.848 -5.159 -7.579 1.00 0.00 H new ATOM 0 HD3 LYS A 23 4.978 -5.501 -6.285 1.00 0.00 H new ATOM 0 HE2 LYS A 23 1.958 -6.016 -6.101 1.00 0.00 H new ATOM 0 HE3 LYS A 23 3.138 -7.246 -6.509 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 3.626 -7.507 -4.359 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 3.968 -5.855 -4.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 2.381 -6.423 -3.962 1.00 0.00 H new ATOM 377 N THR A 24 2.661 -0.934 -6.752 1.00 0.00 N ATOM 378 CA THR A 24 1.865 -0.380 -7.887 1.00 0.00 C ATOM 379 C THR A 24 1.740 1.155 -7.918 1.00 0.00 C ATOM 380 O THR A 24 1.812 1.757 -8.970 1.00 0.00 O ATOM 381 CB THR A 24 0.464 -1.029 -7.823 1.00 0.00 C ATOM 382 OG1 THR A 24 0.716 -2.429 -7.821 1.00 0.00 O ATOM 383 CG2 THR A 24 -0.339 -0.799 -9.109 1.00 0.00 C ATOM 0 H THR A 24 2.095 -1.381 -6.030 1.00 0.00 H new ATOM 0 HA THR A 24 2.399 -0.622 -8.806 1.00 0.00 H new ATOM 0 HB THR A 24 -0.080 -0.626 -6.969 1.00 0.00 H new ATOM 0 HG1 THR A 24 0.829 -2.740 -6.898 1.00 0.00 H new ATOM 0 HG21 THR A 24 -1.316 -1.273 -9.017 1.00 0.00 H new ATOM 0 HG22 THR A 24 -0.469 0.271 -9.271 1.00 0.00 H new ATOM 0 HG23 THR A 24 0.196 -1.231 -9.954 1.00 0.00 H new ATOM 391 N LYS A 25 1.560 1.734 -6.762 1.00 0.00 N ATOM 392 CA LYS A 25 1.407 3.226 -6.617 1.00 0.00 C ATOM 393 C LYS A 25 2.683 3.887 -6.079 1.00 0.00 C ATOM 394 O LYS A 25 3.073 4.938 -6.549 1.00 0.00 O ATOM 395 CB LYS A 25 0.234 3.555 -5.632 1.00 0.00 C ATOM 396 CG LYS A 25 -1.030 2.705 -5.911 1.00 0.00 C ATOM 397 CD LYS A 25 -1.527 2.918 -7.347 1.00 0.00 C ATOM 398 CE LYS A 25 -2.488 1.779 -7.708 1.00 0.00 C ATOM 399 NZ LYS A 25 -3.664 1.765 -6.796 1.00 0.00 N ATOM 0 H LYS A 25 1.510 1.225 -5.880 1.00 0.00 H new ATOM 0 HA LYS A 25 1.199 3.620 -7.612 1.00 0.00 H new ATOM 0 HB2 LYS A 25 0.565 3.383 -4.608 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -0.018 4.612 -5.712 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -0.806 1.650 -5.752 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -1.817 2.974 -5.206 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -2.032 3.880 -7.433 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -0.685 2.936 -8.039 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -2.824 1.894 -8.739 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -1.965 0.824 -7.648 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -4.391 1.127 -7.177 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -3.370 1.432 -5.855 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -4.054 2.726 -6.717 1.00 0.00 H new ATOM 413 N HIS A 26 3.287 3.247 -5.109 1.00 0.00 N ATOM 414 CA HIS A 26 4.548 3.795 -4.497 1.00 0.00 C ATOM 415 C HIS A 26 5.751 2.913 -4.884 1.00 0.00 C ATOM 416 O HIS A 26 6.522 2.527 -4.027 1.00 0.00 O ATOM 417 CB HIS A 26 4.410 3.811 -2.959 1.00 0.00 C ATOM 418 CG HIS A 26 3.119 4.467 -2.494 1.00 0.00 C ATOM 419 ND1 HIS A 26 2.714 5.678 -2.744 1.00 0.00 N ATOM 420 CD2 HIS A 26 2.122 3.919 -1.714 1.00 0.00 C ATOM 421 CE1 HIS A 26 1.566 5.891 -2.175 1.00 0.00 C ATOM 422 NE2 HIS A 26 1.188 4.817 -1.536 1.00 0.00 N ATOM 0 H HIS A 26 2.964 2.366 -4.710 1.00 0.00 H new ATOM 0 HA HIS A 26 4.708 4.808 -4.867 1.00 0.00 H new ATOM 0 HB2 HIS A 26 4.449 2.788 -2.584 1.00 0.00 H new ATOM 0 HB3 HIS A 26 5.259 4.342 -2.527 1.00 0.00 H new ATOM 0 HD1 HIS A 26 3.224 6.361 -3.305 1.00 0.00 H new ATOM 0 HD2 HIS A 26 2.114 2.915 -1.316 1.00 0.00 H new ATOM 0 HE1 HIS A 26 1.009 6.815 -2.223 1.00 0.00 H new