USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=13 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 24 THR OG1 : rot 180:sc= 0.009 USER MOD Set 1.2: A 25 LYS NZ :NH3+ -133:sc= 0.00183 (180deg=-0.168) USER MOD Set 2.1: A 5 CYS SG : rot 138:sc= 0.0415 USER MOD Set 2.2: A 8 CYS SG : rot -40:sc= -0.667 USER MOD Set 2.3: A 21 HIS : no HE2:sc= -0.854 K(o=-3.8,f=-4.9) USER MOD Set 2.4: A 26 HIS : no HD1:sc= -2.37 K(o=-3.8,f=-4.6!) USER MOD Set 3.1: A 3 TYR OH : rot 180:sc= 0 USER MOD Set 3.2: A 15 SER OG : rot 7:sc= -0.699 USER MOD Set 3.3: A 19 LYS NZ :NH3+ -113:sc= -1.34 (180deg=-5.62!) USER MOD Single : A 4 GLN : amide:sc= -3.08 K(o=-3.1,f=-1.4) USER MOD Single : A 6 GLN : amide:sc= -0.217 K(o=-0.22,f=-1.5!) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 164:sc= 0.364 USER MOD Single : A 16 SER OG : rot 180:sc= -0.0175 USER MOD Single : A 17 ASN : amide:sc= -0.377 X(o=-0.38,f=-0.38) USER MOD Single : A 20 THR OG1 : rot 107:sc= 0.693 USER MOD Single : A 23 LYS NZ :NH3+ 166:sc= -0.0446 (180deg=-0.393) USER MOD ----------------------------------------------------------------- ATOM 39 N TYR A 3 -7.400 5.841 -0.397 1.00 0.00 N ATOM 40 CA TYR A 3 -6.640 4.718 -1.015 1.00 0.00 C ATOM 41 C TYR A 3 -6.759 3.455 -0.148 1.00 0.00 C ATOM 42 O TYR A 3 -6.673 3.528 1.063 1.00 0.00 O ATOM 43 CB TYR A 3 -5.170 5.096 -1.108 1.00 0.00 C ATOM 44 CG TYR A 3 -4.927 6.471 -1.761 1.00 0.00 C ATOM 45 CD1 TYR A 3 -5.395 6.782 -3.024 1.00 0.00 C ATOM 46 CD2 TYR A 3 -4.206 7.425 -1.064 1.00 0.00 C ATOM 47 CE1 TYR A 3 -5.140 8.025 -3.577 1.00 0.00 C ATOM 48 CE2 TYR A 3 -3.955 8.660 -1.617 1.00 0.00 C ATOM 49 CZ TYR A 3 -4.419 8.969 -2.877 1.00 0.00 C ATOM 50 OH TYR A 3 -4.153 10.209 -3.422 1.00 0.00 O ATOM 0 HA TYR A 3 -7.050 4.523 -2.006 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -4.740 5.097 -0.107 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -4.643 4.333 -1.680 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -5.962 6.052 -3.582 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -3.836 7.198 -0.075 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -5.509 8.257 -4.565 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -3.390 9.392 -1.059 1.00 0.00 H new ATOM 0 HH TYR A 3 -3.634 10.742 -2.784 1.00 0.00 H new ATOM 60 N GLN A 4 -6.948 2.340 -0.807 1.00 0.00 N ATOM 61 CA GLN A 4 -7.077 1.027 -0.104 1.00 0.00 C ATOM 62 C GLN A 4 -5.918 0.149 -0.587 1.00 0.00 C ATOM 63 O GLN A 4 -5.588 0.140 -1.757 1.00 0.00 O ATOM 64 CB GLN A 4 -8.450 0.391 -0.466 1.00 0.00 C ATOM 65 CG GLN A 4 -8.518 -1.123 -0.083 1.00 0.00 C ATOM 66 CD GLN A 4 -8.168 -1.392 1.391 1.00 0.00 C ATOM 67 OE1 GLN A 4 -7.556 -2.387 1.724 1.00 0.00 O ATOM 68 NE2 GLN A 4 -8.536 -0.542 2.307 1.00 0.00 N ATOM 0 H GLN A 4 -7.020 2.283 -1.823 1.00 0.00 H new ATOM 0 HA GLN A 4 -7.035 1.137 0.980 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -9.245 0.930 0.048 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -8.629 0.502 -1.535 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -9.521 -1.498 -0.286 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -7.834 -1.683 -0.720 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -9.051 0.299 2.045 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -8.309 -0.717 3.286 1.00 0.00 H new ATOM 77 N CYS A 5 -5.342 -0.560 0.346 1.00 0.00 N ATOM 78 CA CYS A 5 -4.197 -1.473 0.045 1.00 0.00 C ATOM 79 C CYS A 5 -4.611 -2.577 -0.954 1.00 0.00 C ATOM 80 O CYS A 5 -5.786 -2.818 -1.154 1.00 0.00 O ATOM 81 CB CYS A 5 -3.743 -2.060 1.387 1.00 0.00 C ATOM 82 SG CYS A 5 -2.328 -3.184 1.374 1.00 0.00 S ATOM 0 H CYS A 5 -5.622 -0.545 1.327 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.379 -0.933 -0.432 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.507 -1.231 2.054 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.589 -2.590 1.825 1.00 0.00 H new ATOM 0 HG CYS A 5 -1.548 -2.912 2.378 1.00 0.00 H new ATOM 87 N GLN A 6 -3.632 -3.214 -1.549 1.00 0.00 N ATOM 88 CA GLN A 6 -3.897 -4.309 -2.547 1.00 0.00 C ATOM 89 C GLN A 6 -3.333 -5.624 -1.975 1.00 0.00 C ATOM 90 O GLN A 6 -2.942 -6.518 -2.700 1.00 0.00 O ATOM 91 CB GLN A 6 -3.188 -3.893 -3.866 1.00 0.00 C ATOM 92 CG GLN A 6 -3.513 -4.801 -5.082 1.00 0.00 C ATOM 93 CD GLN A 6 -4.945 -4.565 -5.581 1.00 0.00 C ATOM 94 OE1 GLN A 6 -5.915 -4.885 -4.923 1.00 0.00 O ATOM 95 NE2 GLN A 6 -5.110 -4.001 -6.748 1.00 0.00 N ATOM 0 H GLN A 6 -2.644 -3.022 -1.386 1.00 0.00 H new ATOM 0 HA GLN A 6 -4.958 -4.460 -2.744 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -3.469 -2.868 -4.108 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -2.110 -3.898 -3.702 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -2.806 -4.602 -5.888 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -3.390 -5.847 -4.802 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -4.298 -3.731 -7.303 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -6.051 -3.831 -7.104 1.00 0.00 H new ATOM 104 N TYR A 7 -3.311 -5.694 -0.669 1.00 0.00 N ATOM 105 CA TYR A 7 -2.787 -6.907 0.036 1.00 0.00 C ATOM 106 C TYR A 7 -3.682 -7.271 1.224 1.00 0.00 C ATOM 107 O TYR A 7 -4.214 -8.362 1.297 1.00 0.00 O ATOM 108 CB TYR A 7 -1.359 -6.591 0.497 1.00 0.00 C ATOM 109 CG TYR A 7 -0.501 -6.211 -0.720 1.00 0.00 C ATOM 110 CD1 TYR A 7 -0.075 -7.176 -1.609 1.00 0.00 C ATOM 111 CD2 TYR A 7 -0.159 -4.892 -0.951 1.00 0.00 C ATOM 112 CE1 TYR A 7 0.684 -6.829 -2.710 1.00 0.00 C ATOM 113 CE2 TYR A 7 0.597 -4.546 -2.052 1.00 0.00 C ATOM 114 CZ TYR A 7 1.023 -5.511 -2.937 1.00 0.00 C ATOM 115 OH TYR A 7 1.780 -5.166 -4.039 1.00 0.00 O ATOM 0 H TYR A 7 -3.638 -4.952 -0.050 1.00 0.00 H new ATOM 0 HA TYR A 7 -2.784 -7.767 -0.633 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.370 -5.773 1.217 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -0.929 -7.455 1.003 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -0.337 -8.211 -1.443 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -0.486 -4.126 -0.264 1.00 0.00 H new ATOM 0 HE1 TYR A 7 1.014 -7.594 -3.397 1.00 0.00 H new ATOM 0 HE2 TYR A 7 0.856 -3.511 -2.221 1.00 0.00 H new ATOM 0 HH TYR A 7 1.925 -4.197 -4.046 1.00 0.00 H new ATOM 125 N CYS A 8 -3.807 -6.319 2.114 1.00 0.00 N ATOM 126 CA CYS A 8 -4.637 -6.492 3.345 1.00 0.00 C ATOM 127 C CYS A 8 -5.814 -5.512 3.344 1.00 0.00 C ATOM 128 O CYS A 8 -6.122 -4.900 2.339 1.00 0.00 O ATOM 129 CB CYS A 8 -3.750 -6.242 4.570 1.00 0.00 C ATOM 130 SG CYS A 8 -3.163 -4.544 4.811 1.00 0.00 S ATOM 0 H CYS A 8 -3.357 -5.407 2.036 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.040 -7.504 3.373 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.305 -6.541 5.459 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.881 -6.897 4.501 1.00 0.00 H new ATOM 0 HG CYS A 8 -2.838 -4.030 3.662 1.00 0.00 H new ATOM 135 N GLU A 9 -6.425 -5.407 4.497 1.00 0.00 N ATOM 136 CA GLU A 9 -7.596 -4.500 4.684 1.00 0.00 C ATOM 137 C GLU A 9 -7.141 -3.218 5.402 1.00 0.00 C ATOM 138 O GLU A 9 -7.569 -2.891 6.493 1.00 0.00 O ATOM 139 CB GLU A 9 -8.680 -5.265 5.506 1.00 0.00 C ATOM 140 CG GLU A 9 -8.102 -5.850 6.824 1.00 0.00 C ATOM 141 CD GLU A 9 -9.236 -6.526 7.617 1.00 0.00 C ATOM 142 OE1 GLU A 9 -9.713 -7.543 7.138 1.00 0.00 O ATOM 143 OE2 GLU A 9 -9.564 -5.984 8.661 1.00 0.00 O ATOM 0 H GLU A 9 -6.154 -5.924 5.334 1.00 0.00 H new ATOM 0 HA GLU A 9 -8.022 -4.208 3.724 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -9.503 -4.589 5.739 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -9.092 -6.072 4.901 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -7.317 -6.572 6.602 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -7.648 -5.058 7.419 1.00 0.00 H new ATOM 150 N PHE A 10 -6.260 -2.532 4.716 1.00 0.00 N ATOM 151 CA PHE A 10 -5.681 -1.250 5.222 1.00 0.00 C ATOM 152 C PHE A 10 -6.220 -0.138 4.320 1.00 0.00 C ATOM 153 O PHE A 10 -5.948 -0.125 3.137 1.00 0.00 O ATOM 154 CB PHE A 10 -4.142 -1.321 5.136 1.00 0.00 C ATOM 155 CG PHE A 10 -3.503 0.004 5.601 1.00 0.00 C ATOM 156 CD1 PHE A 10 -3.382 0.293 6.949 1.00 0.00 C ATOM 157 CD2 PHE A 10 -3.048 0.929 4.676 1.00 0.00 C ATOM 158 CE1 PHE A 10 -2.817 1.483 7.364 1.00 0.00 C ATOM 159 CE2 PHE A 10 -2.484 2.118 5.093 1.00 0.00 C ATOM 160 CZ PHE A 10 -2.367 2.398 6.434 1.00 0.00 C ATOM 0 H PHE A 10 -5.909 -2.816 3.801 1.00 0.00 H new ATOM 0 HA PHE A 10 -5.953 -1.063 6.261 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -3.777 -2.142 5.753 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -3.841 -1.535 4.111 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -3.732 -0.418 7.683 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -3.135 0.718 3.620 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -2.727 1.698 8.419 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -2.133 2.832 4.362 1.00 0.00 H new ATOM 0 HZ PHE A 10 -1.925 3.329 6.758 1.00 0.00 H new ATOM 170 N ARG A 11 -6.966 0.751 4.918 1.00 0.00 N ATOM 171 CA ARG A 11 -7.573 1.911 4.188 1.00 0.00 C ATOM 172 C ARG A 11 -7.015 3.199 4.804 1.00 0.00 C ATOM 173 O ARG A 11 -7.156 3.425 5.990 1.00 0.00 O ATOM 174 CB ARG A 11 -9.124 1.867 4.336 1.00 0.00 C ATOM 175 CG ARG A 11 -9.551 1.479 5.780 1.00 0.00 C ATOM 176 CD ARG A 11 -11.065 1.665 5.962 1.00 0.00 C ATOM 177 NE ARG A 11 -11.346 3.135 5.991 1.00 0.00 N ATOM 178 CZ ARG A 11 -11.851 3.705 7.055 1.00 0.00 C ATOM 179 NH1 ARG A 11 -11.527 3.275 8.246 1.00 0.00 N ATOM 180 NH2 ARG A 11 -12.676 4.704 6.897 1.00 0.00 N ATOM 0 H ARG A 11 -7.189 0.723 5.913 1.00 0.00 H new ATOM 0 HA ARG A 11 -7.329 1.870 3.126 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -9.542 2.841 4.082 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -9.537 1.148 3.628 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -9.279 0.442 5.980 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -9.014 2.094 6.502 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -11.609 1.188 5.147 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -11.399 1.194 6.886 1.00 0.00 H new ATOM 0 HE ARG A 11 -11.140 3.701 5.168 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -10.879 2.494 8.347 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -11.922 3.721 9.074 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -12.915 5.025 5.959 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -13.082 5.164 7.712 1.00 0.00 H new ATOM 194 N SER A 12 -6.393 4.006 3.980 1.00 0.00 N ATOM 195 CA SER A 12 -5.801 5.292 4.474 1.00 0.00 C ATOM 196 C SER A 12 -5.979 6.415 3.446 1.00 0.00 C ATOM 197 O SER A 12 -6.371 6.166 2.323 1.00 0.00 O ATOM 198 CB SER A 12 -4.320 4.982 4.782 1.00 0.00 C ATOM 199 OG SER A 12 -4.418 4.038 5.837 1.00 0.00 O ATOM 0 H SER A 12 -6.268 3.830 2.983 1.00 0.00 H new ATOM 0 HA SER A 12 -6.303 5.657 5.370 1.00 0.00 H new ATOM 0 HB2 SER A 12 -3.803 4.570 3.915 1.00 0.00 H new ATOM 0 HB3 SER A 12 -3.773 5.875 5.085 1.00 0.00 H new ATOM 0 HG SER A 12 -3.561 3.575 5.942 1.00 0.00 H new ATOM 205 N ALA A 13 -5.689 7.625 3.856 1.00 0.00 N ATOM 206 CA ALA A 13 -5.828 8.799 2.937 1.00 0.00 C ATOM 207 C ALA A 13 -4.480 9.527 2.775 1.00 0.00 C ATOM 208 O ALA A 13 -4.433 10.740 2.685 1.00 0.00 O ATOM 209 CB ALA A 13 -6.896 9.735 3.538 1.00 0.00 C ATOM 0 H ALA A 13 -5.360 7.852 4.794 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.133 8.472 1.943 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -7.023 10.604 2.892 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.843 9.201 3.620 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -6.578 10.062 4.528 1.00 0.00 H new ATOM 215 N ASP A 14 -3.425 8.749 2.744 1.00 0.00 N ATOM 216 CA ASP A 14 -2.045 9.316 2.587 1.00 0.00 C ATOM 217 C ASP A 14 -1.324 8.554 1.463 1.00 0.00 C ATOM 218 O ASP A 14 -1.669 7.423 1.174 1.00 0.00 O ATOM 219 CB ASP A 14 -1.293 9.148 3.938 1.00 0.00 C ATOM 220 CG ASP A 14 0.092 9.842 3.982 1.00 0.00 C ATOM 221 OD1 ASP A 14 0.408 10.618 3.093 1.00 0.00 O ATOM 222 OD2 ASP A 14 0.776 9.547 4.944 1.00 0.00 O ATOM 0 H ASP A 14 -3.460 7.733 2.822 1.00 0.00 H new ATOM 0 HA ASP A 14 -2.080 10.374 2.326 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -1.914 9.549 4.739 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -1.161 8.085 4.138 1.00 0.00 H new ATOM 227 N SER A 15 -0.348 9.190 0.868 1.00 0.00 N ATOM 228 CA SER A 15 0.435 8.554 -0.238 1.00 0.00 C ATOM 229 C SER A 15 1.933 8.547 0.082 1.00 0.00 C ATOM 230 O SER A 15 2.758 8.389 -0.798 1.00 0.00 O ATOM 231 CB SER A 15 0.159 9.336 -1.542 1.00 0.00 C ATOM 232 OG SER A 15 -1.201 9.056 -1.823 1.00 0.00 O ATOM 0 H SER A 15 -0.055 10.138 1.104 1.00 0.00 H new ATOM 0 HA SER A 15 0.125 7.515 -0.355 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.329 10.405 -1.411 1.00 0.00 H new ATOM 0 HB3 SER A 15 0.811 9.007 -2.351 1.00 0.00 H new ATOM 0 HG SER A 15 -1.592 8.554 -1.078 1.00 0.00 H new ATOM 238 N SER A 16 2.226 8.715 1.345 1.00 0.00 N ATOM 239 CA SER A 16 3.639 8.725 1.826 1.00 0.00 C ATOM 240 C SER A 16 3.758 7.590 2.850 1.00 0.00 C ATOM 241 O SER A 16 4.789 6.957 2.956 1.00 0.00 O ATOM 242 CB SER A 16 3.962 10.100 2.471 1.00 0.00 C ATOM 243 OG SER A 16 3.117 10.237 3.603 1.00 0.00 O ATOM 0 H SER A 16 1.530 8.848 2.079 1.00 0.00 H new ATOM 0 HA SER A 16 4.347 8.577 1.011 1.00 0.00 H new ATOM 0 HB2 SER A 16 5.011 10.151 2.764 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.790 10.909 1.761 1.00 0.00 H new ATOM 0 HG SER A 16 3.293 11.096 4.040 1.00 0.00 H new ATOM 249 N ASN A 17 2.682 7.362 3.570 1.00 0.00 N ATOM 250 CA ASN A 17 2.662 6.281 4.603 1.00 0.00 C ATOM 251 C ASN A 17 1.838 5.075 4.105 1.00 0.00 C ATOM 252 O ASN A 17 1.589 4.150 4.856 1.00 0.00 O ATOM 253 CB ASN A 17 2.057 6.876 5.886 1.00 0.00 C ATOM 254 CG ASN A 17 2.097 5.848 7.029 1.00 0.00 C ATOM 255 OD1 ASN A 17 3.147 5.385 7.431 1.00 0.00 O ATOM 256 ND2 ASN A 17 0.974 5.469 7.575 1.00 0.00 N ATOM 0 H ASN A 17 1.811 7.885 3.483 1.00 0.00 H new ATOM 0 HA ASN A 17 3.671 5.919 4.801 1.00 0.00 H new ATOM 0 HB2 ASN A 17 2.609 7.770 6.174 1.00 0.00 H new ATOM 0 HB3 ASN A 17 1.028 7.183 5.701 1.00 0.00 H new ATOM 0 HD21 ASN A 17 0.980 4.788 8.334 1.00 0.00 H new ATOM 0 HD22 ASN A 17 0.090 5.854 7.242 1.00 0.00 H new ATOM 263 N LEU A 18 1.442 5.109 2.855 1.00 0.00 N ATOM 264 CA LEU A 18 0.641 3.984 2.271 1.00 0.00 C ATOM 265 C LEU A 18 1.598 3.197 1.379 1.00 0.00 C ATOM 266 O LEU A 18 1.582 1.984 1.344 1.00 0.00 O ATOM 267 CB LEU A 18 -0.521 4.535 1.429 1.00 0.00 C ATOM 268 CG LEU A 18 -1.228 3.371 0.648 1.00 0.00 C ATOM 269 CD1 LEU A 18 -1.716 2.242 1.596 1.00 0.00 C ATOM 270 CD2 LEU A 18 -2.450 3.955 -0.053 1.00 0.00 C ATOM 0 H LEU A 18 1.640 5.873 2.209 1.00 0.00 H new ATOM 0 HA LEU A 18 0.214 3.358 3.054 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.240 5.038 2.075 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.148 5.280 0.726 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.510 2.942 -0.051 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -2.199 1.459 1.011 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -0.864 1.822 2.131 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.429 2.651 2.312 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.963 3.168 -0.606 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -3.127 4.378 0.689 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.134 4.737 -0.744 1.00 0.00 H new ATOM 282 N LYS A 19 2.420 3.922 0.673 1.00 0.00 N ATOM 283 CA LYS A 19 3.406 3.267 -0.233 1.00 0.00 C ATOM 284 C LYS A 19 4.417 2.617 0.699 1.00 0.00 C ATOM 285 O LYS A 19 4.877 1.529 0.430 1.00 0.00 O ATOM 286 CB LYS A 19 4.052 4.352 -1.132 1.00 0.00 C ATOM 287 CG LYS A 19 3.071 4.841 -2.241 1.00 0.00 C ATOM 288 CD LYS A 19 1.694 5.239 -1.658 1.00 0.00 C ATOM 289 CE LYS A 19 0.830 5.905 -2.727 1.00 0.00 C ATOM 290 NZ LYS A 19 -0.536 6.123 -2.172 1.00 0.00 N ATOM 0 H LYS A 19 2.452 4.941 0.684 1.00 0.00 H new ATOM 0 HA LYS A 19 2.968 2.525 -0.901 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.358 5.199 -0.518 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.954 3.951 -1.595 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.506 5.695 -2.760 1.00 0.00 H new ATOM 0 HG3 LYS A 19 2.938 4.052 -2.981 1.00 0.00 H new ATOM 0 HD2 LYS A 19 1.187 4.355 -1.272 1.00 0.00 H new ATOM 0 HD3 LYS A 19 1.832 5.920 -0.818 1.00 0.00 H new ATOM 0 HE2 LYS A 19 1.270 6.855 -3.031 1.00 0.00 H new ATOM 0 HE3 LYS A 19 0.780 5.278 -3.617 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -1.216 5.519 -2.676 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -0.542 5.882 -1.160 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -0.804 7.121 -2.292 1.00 0.00 H new ATOM 304 N THR A 20 4.733 3.295 1.775 1.00 0.00 N ATOM 305 CA THR A 20 5.707 2.718 2.746 1.00 0.00 C ATOM 306 C THR A 20 4.970 1.525 3.368 1.00 0.00 C ATOM 307 O THR A 20 5.563 0.473 3.495 1.00 0.00 O ATOM 308 CB THR A 20 6.054 3.777 3.805 1.00 0.00 C ATOM 309 OG1 THR A 20 6.735 4.789 3.074 1.00 0.00 O ATOM 310 CG2 THR A 20 7.107 3.238 4.790 1.00 0.00 C ATOM 0 H THR A 20 4.362 4.213 2.019 1.00 0.00 H new ATOM 0 HA THR A 20 6.646 2.410 2.287 1.00 0.00 H new ATOM 0 HB THR A 20 5.159 4.090 4.343 1.00 0.00 H new ATOM 0 HG1 THR A 20 6.153 5.571 2.978 1.00 0.00 H new ATOM 0 HG21 THR A 20 7.338 4.004 5.531 1.00 0.00 H new ATOM 0 HG22 THR A 20 6.716 2.353 5.292 1.00 0.00 H new ATOM 0 HG23 THR A 20 8.014 2.975 4.245 1.00 0.00 H new ATOM 318 N HIS A 21 3.717 1.723 3.736 1.00 0.00 N ATOM 319 CA HIS A 21 2.913 0.608 4.339 1.00 0.00 C ATOM 320 C HIS A 21 3.159 -0.634 3.459 1.00 0.00 C ATOM 321 O HIS A 21 3.679 -1.615 3.945 1.00 0.00 O ATOM 322 CB HIS A 21 1.393 0.975 4.346 1.00 0.00 C ATOM 323 CG HIS A 21 0.557 -0.285 4.595 1.00 0.00 C ATOM 324 ND1 HIS A 21 0.261 -0.793 5.745 1.00 0.00 N ATOM 325 CD2 HIS A 21 -0.023 -1.144 3.678 1.00 0.00 C ATOM 326 CE1 HIS A 21 -0.438 -1.872 5.577 1.00 0.00 C ATOM 327 NE2 HIS A 21 -0.634 -2.126 4.305 1.00 0.00 N ATOM 0 H HIS A 21 3.221 2.609 3.643 1.00 0.00 H new ATOM 0 HA HIS A 21 3.209 0.424 5.372 1.00 0.00 H new ATOM 0 HB2 HIS A 21 1.192 1.715 5.120 1.00 0.00 H new ATOM 0 HB3 HIS A 21 1.114 1.426 3.394 1.00 0.00 H new ATOM 0 HD1 HIS A 21 0.535 -0.405 6.647 1.00 0.00 H new ATOM 0 HD2 HIS A 21 0.020 -1.026 2.605 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -0.812 -2.485 6.384 1.00 0.00 H new ATOM 335 N ILE A 22 2.792 -0.559 2.200 1.00 0.00 N ATOM 336 CA ILE A 22 2.998 -1.710 1.279 1.00 0.00 C ATOM 337 C ILE A 22 4.425 -2.268 1.343 1.00 0.00 C ATOM 338 O ILE A 22 4.591 -3.424 1.645 1.00 0.00 O ATOM 339 CB ILE A 22 2.643 -1.244 -0.175 1.00 0.00 C ATOM 340 CG1 ILE A 22 1.116 -0.931 -0.224 1.00 0.00 C ATOM 341 CG2 ILE A 22 3.022 -2.359 -1.189 1.00 0.00 C ATOM 342 CD1 ILE A 22 0.693 -0.405 -1.609 1.00 0.00 C ATOM 0 H ILE A 22 2.356 0.259 1.774 1.00 0.00 H new ATOM 0 HA ILE A 22 2.345 -2.526 1.587 1.00 0.00 H new ATOM 0 HB ILE A 22 3.203 -0.348 -0.443 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.551 -1.832 0.012 1.00 0.00 H new ATOM 0 HG13 ILE A 22 0.870 -0.192 0.538 1.00 0.00 H new ATOM 0 HG21 ILE A 22 2.774 -2.032 -2.199 1.00 0.00 H new ATOM 0 HG22 ILE A 22 4.091 -2.561 -1.125 1.00 0.00 H new ATOM 0 HG23 ILE A 22 2.467 -3.267 -0.955 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -0.377 -0.197 -1.608 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.240 0.511 -1.833 1.00 0.00 H new ATOM 0 HD13 ILE A 22 0.916 -1.156 -2.367 1.00 0.00 H new ATOM 354 N LYS A 23 5.408 -1.452 1.069 1.00 0.00 N ATOM 355 CA LYS A 23 6.835 -1.898 1.096 1.00 0.00 C ATOM 356 C LYS A 23 7.284 -2.681 2.349 1.00 0.00 C ATOM 357 O LYS A 23 7.955 -3.688 2.236 1.00 0.00 O ATOM 358 CB LYS A 23 7.688 -0.616 0.892 1.00 0.00 C ATOM 359 CG LYS A 23 9.183 -0.950 0.674 1.00 0.00 C ATOM 360 CD LYS A 23 9.968 -1.022 2.009 1.00 0.00 C ATOM 361 CE LYS A 23 11.399 -1.516 1.716 1.00 0.00 C ATOM 362 NZ LYS A 23 12.095 -0.584 0.784 1.00 0.00 N ATOM 0 H LYS A 23 5.279 -0.471 0.821 1.00 0.00 H new ATOM 0 HA LYS A 23 6.972 -2.635 0.305 1.00 0.00 H new ATOM 0 HB2 LYS A 23 7.310 -0.061 0.033 1.00 0.00 H new ATOM 0 HB3 LYS A 23 7.583 0.033 1.762 1.00 0.00 H new ATOM 0 HG2 LYS A 23 9.268 -1.903 0.153 1.00 0.00 H new ATOM 0 HG3 LYS A 23 9.632 -0.194 0.031 1.00 0.00 H new ATOM 0 HD2 LYS A 23 9.997 -0.041 2.484 1.00 0.00 H new ATOM 0 HD3 LYS A 23 9.470 -1.698 2.704 1.00 0.00 H new ATOM 0 HE2 LYS A 23 11.960 -1.594 2.647 1.00 0.00 H new ATOM 0 HE3 LYS A 23 11.363 -2.515 1.281 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 13.114 -0.792 0.782 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 11.715 -0.706 -0.177 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 11.942 0.397 1.095 1.00 0.00 H new ATOM 376 N THR A 24 6.901 -2.197 3.499 1.00 0.00 N ATOM 377 CA THR A 24 7.278 -2.858 4.794 1.00 0.00 C ATOM 378 C THR A 24 6.362 -4.002 5.258 1.00 0.00 C ATOM 379 O THR A 24 6.828 -4.985 5.801 1.00 0.00 O ATOM 380 CB THR A 24 7.310 -1.784 5.900 1.00 0.00 C ATOM 381 OG1 THR A 24 6.005 -1.218 5.879 1.00 0.00 O ATOM 382 CG2 THR A 24 8.257 -0.619 5.546 1.00 0.00 C ATOM 0 H THR A 24 6.332 -1.357 3.603 1.00 0.00 H new ATOM 0 HA THR A 24 8.248 -3.319 4.610 1.00 0.00 H new ATOM 0 HB THR A 24 7.628 -2.231 6.842 1.00 0.00 H new ATOM 0 HG1 THR A 24 5.941 -0.519 6.562 1.00 0.00 H new ATOM 0 HG21 THR A 24 8.249 0.114 6.352 1.00 0.00 H new ATOM 0 HG22 THR A 24 9.269 -1.001 5.413 1.00 0.00 H new ATOM 0 HG23 THR A 24 7.923 -0.146 4.622 1.00 0.00 H new ATOM 390 N LYS A 25 5.090 -3.839 5.025 1.00 0.00 N ATOM 391 CA LYS A 25 4.066 -4.851 5.420 1.00 0.00 C ATOM 392 C LYS A 25 3.903 -6.007 4.429 1.00 0.00 C ATOM 393 O LYS A 25 3.565 -7.103 4.836 1.00 0.00 O ATOM 394 CB LYS A 25 2.711 -4.129 5.581 1.00 0.00 C ATOM 395 CG LYS A 25 2.811 -2.956 6.607 1.00 0.00 C ATOM 396 CD LYS A 25 3.254 -3.451 8.000 1.00 0.00 C ATOM 397 CE LYS A 25 3.212 -2.279 9.004 1.00 0.00 C ATOM 398 NZ LYS A 25 4.143 -1.178 8.609 1.00 0.00 N ATOM 0 H LYS A 25 4.703 -3.017 4.561 1.00 0.00 H new ATOM 0 HA LYS A 25 4.410 -5.301 6.351 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.385 -3.743 4.615 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.954 -4.841 5.912 1.00 0.00 H new ATOM 0 HG2 LYS A 25 3.521 -2.213 6.242 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.844 -2.460 6.688 1.00 0.00 H new ATOM 0 HD2 LYS A 25 2.599 -4.255 8.336 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.262 -3.862 7.947 1.00 0.00 H new ATOM 0 HE2 LYS A 25 2.196 -1.891 9.067 1.00 0.00 H new ATOM 0 HE3 LYS A 25 3.477 -2.641 9.997 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 4.698 -0.879 9.436 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 4.786 -1.517 7.865 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 3.594 -0.371 8.251 1.00 0.00 H new ATOM 412 N HIS A 26 4.137 -5.742 3.170 1.00 0.00 N ATOM 413 CA HIS A 26 3.999 -6.793 2.119 1.00 0.00 C ATOM 414 C HIS A 26 5.314 -6.983 1.355 1.00 0.00 C ATOM 415 O HIS A 26 5.821 -8.084 1.279 1.00 0.00 O ATOM 416 CB HIS A 26 2.857 -6.335 1.203 1.00 0.00 C ATOM 417 CG HIS A 26 1.627 -6.032 2.076 1.00 0.00 C ATOM 418 ND1 HIS A 26 1.056 -6.892 2.854 1.00 0.00 N ATOM 419 CD2 HIS A 26 0.878 -4.874 2.241 1.00 0.00 C ATOM 420 CE1 HIS A 26 0.046 -6.346 3.454 1.00 0.00 C ATOM 421 NE2 HIS A 26 -0.098 -5.094 3.098 1.00 0.00 N ATOM 0 H HIS A 26 4.422 -4.827 2.821 1.00 0.00 H new ATOM 0 HA HIS A 26 3.771 -7.767 2.553 1.00 0.00 H new ATOM 0 HB2 HIS A 26 3.152 -5.448 0.643 1.00 0.00 H new ATOM 0 HB3 HIS A 26 2.622 -7.110 0.473 1.00 0.00 H new ATOM 0 HD2 HIS A 26 1.067 -3.935 1.742 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -0.595 -6.857 4.157 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -0.809 -4.435 3.414 1.00 0.00 H new