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 24 THR OG1 : rot -177:sc= 0.272 USER MOD Set 1.2: A 25 LYS NZ :NH3+ -124:sc= 0.273 (180deg=-0.138) USER MOD Set 2.1: A 5 CYS SG : rot 149:sc= -1.62! USER MOD Set 2.2: A 8 CYS SG : rot -98:sc= -0.0012 USER MOD Set 2.3: A 21 HIS : no HE2:sc= -0.0656 K(o=-4.7,f=-6.7) USER MOD Set 2.4: A 26 HIS : no HE2:sc= -3.05! C(o=-4.7!,f=-5.8!) USER MOD Set 3.1: A 15 SER OG : rot -81:sc= 0.249 USER MOD Set 3.2: A 16 SER OG : rot 180:sc= 0 USER MOD Set 4.1: A 10 TYR OH : rot 180:sc= 0 USER MOD Set 4.2: A 12 SER OG : rot -38:sc= -0.408 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 GLN : amide:sc= -3.01 K(o=-3,f=-1.7) USER MOD Single : A 6 GLN : amide:sc= -0.28 X(o=-0.28,f=-0.27) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -1.35 K(o=-1.4,f=-0.053) USER MOD Single : A 19 LYS NZ :NH3+ 126:sc= -0.13 (180deg=-0.813) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 167:sc= -0.0122 (180deg=-0.18) USER MOD ----------------------------------------------------------------- ATOM 39 N TYR A 3 -4.047 -2.633 8.661 1.00 0.00 N ATOM 40 CA TYR A 3 -2.670 -2.117 8.362 1.00 0.00 C ATOM 41 C TYR A 3 -2.875 -0.867 7.495 1.00 0.00 C ATOM 42 O TYR A 3 -3.752 -0.863 6.656 1.00 0.00 O ATOM 43 CB TYR A 3 -1.890 -3.213 7.586 1.00 0.00 C ATOM 44 CG TYR A 3 -2.482 -4.595 7.918 1.00 0.00 C ATOM 45 CD1 TYR A 3 -2.121 -5.313 9.041 1.00 0.00 C ATOM 46 CD2 TYR A 3 -3.434 -5.118 7.068 1.00 0.00 C ATOM 47 CE1 TYR A 3 -2.708 -6.541 9.311 1.00 0.00 C ATOM 48 CE2 TYR A 3 -4.012 -6.333 7.339 1.00 0.00 C ATOM 49 CZ TYR A 3 -3.660 -7.054 8.454 1.00 0.00 C ATOM 50 OH TYR A 3 -4.264 -8.270 8.698 1.00 0.00 O ATOM 0 HA TYR A 3 -2.101 -1.873 9.259 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -1.951 -3.027 6.514 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -0.834 -3.183 7.856 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -1.376 -4.916 9.714 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -3.726 -4.569 6.185 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -2.420 -7.095 10.192 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -4.756 -6.729 6.664 1.00 0.00 H new ATOM 0 HH TYR A 3 -4.908 -8.464 7.985 1.00 0.00 H new ATOM 60 N GLN A 4 -2.072 0.149 7.701 1.00 0.00 N ATOM 61 CA GLN A 4 -2.212 1.405 6.896 1.00 0.00 C ATOM 62 C GLN A 4 -0.916 1.666 6.121 1.00 0.00 C ATOM 63 O GLN A 4 0.125 1.139 6.463 1.00 0.00 O ATOM 64 CB GLN A 4 -2.544 2.516 7.913 1.00 0.00 C ATOM 65 CG GLN A 4 -3.108 3.782 7.252 1.00 0.00 C ATOM 66 CD GLN A 4 -2.012 4.736 6.784 1.00 0.00 C ATOM 67 OE1 GLN A 4 -1.220 5.223 7.566 1.00 0.00 O ATOM 68 NE2 GLN A 4 -1.939 5.029 5.513 1.00 0.00 N ATOM 0 H GLN A 4 -1.323 0.163 8.394 1.00 0.00 H new ATOM 0 HA GLN A 4 -2.999 1.348 6.144 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -3.267 2.136 8.635 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -1.643 2.773 8.469 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -3.726 3.498 6.400 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -3.757 4.299 7.959 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -2.604 4.620 4.856 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -1.217 5.667 5.177 1.00 0.00 H new ATOM 77 N CYS A 5 -1.020 2.484 5.100 1.00 0.00 N ATOM 78 CA CYS A 5 0.166 2.818 4.249 1.00 0.00 C ATOM 79 C CYS A 5 1.104 3.860 4.891 1.00 0.00 C ATOM 80 O CYS A 5 0.688 4.727 5.632 1.00 0.00 O ATOM 81 CB CYS A 5 -0.383 3.330 2.895 1.00 0.00 C ATOM 82 SG CYS A 5 0.802 3.980 1.698 1.00 0.00 S ATOM 0 H CYS A 5 -1.888 2.940 4.817 1.00 0.00 H new ATOM 0 HA CYS A 5 0.779 1.926 4.124 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.923 2.510 2.421 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.112 4.113 3.104 1.00 0.00 H new ATOM 0 HG CYS A 5 0.369 3.756 0.493 1.00 0.00 H new ATOM 87 N GLN A 6 2.366 3.730 4.560 1.00 0.00 N ATOM 88 CA GLN A 6 3.415 4.657 5.096 1.00 0.00 C ATOM 89 C GLN A 6 4.043 5.419 3.936 1.00 0.00 C ATOM 90 O GLN A 6 5.243 5.534 3.777 1.00 0.00 O ATOM 91 CB GLN A 6 4.451 3.795 5.852 1.00 0.00 C ATOM 92 CG GLN A 6 3.741 3.063 7.028 1.00 0.00 C ATOM 93 CD GLN A 6 2.969 4.062 7.914 1.00 0.00 C ATOM 94 OE1 GLN A 6 3.499 5.061 8.359 1.00 0.00 O ATOM 95 NE2 GLN A 6 1.716 3.831 8.192 1.00 0.00 N ATOM 0 H GLN A 6 2.720 3.009 3.931 1.00 0.00 H new ATOM 0 HA GLN A 6 2.998 5.394 5.782 1.00 0.00 H new ATOM 0 HB2 GLN A 6 4.903 3.070 5.175 1.00 0.00 H new ATOM 0 HB3 GLN A 6 5.258 4.422 6.231 1.00 0.00 H new ATOM 0 HG2 GLN A 6 3.054 2.315 6.633 1.00 0.00 H new ATOM 0 HG3 GLN A 6 4.479 2.532 7.630 1.00 0.00 H new ATOM 0 HE21 GLN A 6 1.258 2.997 7.826 1.00 0.00 H new ATOM 0 HE22 GLN A 6 1.194 4.485 8.776 1.00 0.00 H new ATOM 104 N TYR A 7 3.137 5.923 3.149 1.00 0.00 N ATOM 105 CA TYR A 7 3.489 6.712 1.944 1.00 0.00 C ATOM 106 C TYR A 7 2.390 7.756 1.736 1.00 0.00 C ATOM 107 O TYR A 7 2.663 8.939 1.672 1.00 0.00 O ATOM 108 CB TYR A 7 3.544 5.820 0.702 1.00 0.00 C ATOM 109 CG TYR A 7 4.578 4.685 0.797 1.00 0.00 C ATOM 110 CD1 TYR A 7 5.893 4.878 0.414 1.00 0.00 C ATOM 111 CD2 TYR A 7 4.194 3.439 1.257 1.00 0.00 C ATOM 112 CE1 TYR A 7 6.805 3.841 0.491 1.00 0.00 C ATOM 113 CE2 TYR A 7 5.103 2.404 1.336 1.00 0.00 C ATOM 114 CZ TYR A 7 6.416 2.596 0.950 1.00 0.00 C ATOM 115 OH TYR A 7 7.319 1.557 1.020 1.00 0.00 O ATOM 0 H TYR A 7 2.134 5.815 3.299 1.00 0.00 H new ATOM 0 HA TYR A 7 4.467 7.172 2.087 1.00 0.00 H new ATOM 0 HB2 TYR A 7 2.558 5.387 0.533 1.00 0.00 H new ATOM 0 HB3 TYR A 7 3.774 6.437 -0.167 1.00 0.00 H new ATOM 0 HD1 TYR A 7 6.210 5.845 0.052 1.00 0.00 H new ATOM 0 HD2 TYR A 7 3.170 3.274 1.558 1.00 0.00 H new ATOM 0 HE1 TYR A 7 7.829 4.005 0.190 1.00 0.00 H new ATOM 0 HE2 TYR A 7 4.787 1.438 1.702 1.00 0.00 H new ATOM 0 HH TYR A 7 6.871 0.757 1.367 1.00 0.00 H new ATOM 125 N CYS A 8 1.176 7.261 1.633 1.00 0.00 N ATOM 126 CA CYS A 8 -0.011 8.140 1.412 1.00 0.00 C ATOM 127 C CYS A 8 -1.238 7.880 2.344 1.00 0.00 C ATOM 128 O CYS A 8 -1.089 7.540 3.502 1.00 0.00 O ATOM 129 CB CYS A 8 -0.353 7.960 -0.078 1.00 0.00 C ATOM 130 SG CYS A 8 -1.176 6.415 -0.519 1.00 0.00 S ATOM 0 H CYS A 8 0.959 6.266 1.695 1.00 0.00 H new ATOM 0 HA CYS A 8 0.240 9.168 1.675 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.990 8.789 -0.387 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.569 8.035 -0.654 1.00 0.00 H new ATOM 0 HG CYS A 8 -0.299 5.572 -0.977 1.00 0.00 H new ATOM 135 N GLU A 9 -2.409 8.052 1.760 1.00 0.00 N ATOM 136 CA GLU A 9 -3.759 7.888 2.425 1.00 0.00 C ATOM 137 C GLU A 9 -4.501 6.521 2.287 1.00 0.00 C ATOM 138 O GLU A 9 -5.560 6.361 2.867 1.00 0.00 O ATOM 139 CB GLU A 9 -4.618 9.075 1.848 1.00 0.00 C ATOM 140 CG GLU A 9 -6.171 8.991 2.082 1.00 0.00 C ATOM 141 CD GLU A 9 -6.569 9.012 3.564 1.00 0.00 C ATOM 142 OE1 GLU A 9 -5.928 9.737 4.304 1.00 0.00 O ATOM 143 OE2 GLU A 9 -7.513 8.301 3.867 1.00 0.00 O ATOM 0 H GLU A 9 -2.487 8.319 0.779 1.00 0.00 H new ATOM 0 HA GLU A 9 -3.603 7.904 3.504 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -4.256 10.004 2.288 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -4.437 9.138 0.775 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -6.653 9.826 1.573 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -6.550 8.077 1.625 1.00 0.00 H new ATOM 150 N TYR A 10 -3.970 5.559 1.570 1.00 0.00 N ATOM 151 CA TYR A 10 -4.706 4.249 1.441 1.00 0.00 C ATOM 152 C TYR A 10 -4.501 3.330 2.675 1.00 0.00 C ATOM 153 O TYR A 10 -3.573 3.497 3.443 1.00 0.00 O ATOM 154 CB TYR A 10 -4.194 3.584 0.143 1.00 0.00 C ATOM 155 CG TYR A 10 -4.850 2.219 -0.127 1.00 0.00 C ATOM 156 CD1 TYR A 10 -6.127 2.096 -0.652 1.00 0.00 C ATOM 157 CD2 TYR A 10 -4.142 1.076 0.166 1.00 0.00 C ATOM 158 CE1 TYR A 10 -6.675 0.845 -0.877 1.00 0.00 C ATOM 159 CE2 TYR A 10 -4.687 -0.167 -0.059 1.00 0.00 C ATOM 160 CZ TYR A 10 -5.956 -0.298 -0.583 1.00 0.00 C ATOM 161 OH TYR A 10 -6.466 -1.567 -0.780 1.00 0.00 O ATOM 0 H TYR A 10 -3.079 5.615 1.076 1.00 0.00 H new ATOM 0 HA TYR A 10 -5.781 4.423 1.395 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -4.387 4.248 -0.700 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -3.113 3.456 0.208 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -6.698 2.982 -0.887 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -3.147 1.156 0.577 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -7.671 0.762 -1.285 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -4.114 -1.051 0.178 1.00 0.00 H new ATOM 0 HH TYR A 10 -5.799 -2.233 -0.511 1.00 0.00 H new ATOM 171 N ARG A 11 -5.400 2.390 2.824 1.00 0.00 N ATOM 172 CA ARG A 11 -5.357 1.412 3.959 1.00 0.00 C ATOM 173 C ARG A 11 -6.016 0.084 3.540 1.00 0.00 C ATOM 174 O ARG A 11 -6.835 0.076 2.644 1.00 0.00 O ATOM 175 CB ARG A 11 -6.108 2.016 5.203 1.00 0.00 C ATOM 176 CG ARG A 11 -7.606 2.385 4.931 1.00 0.00 C ATOM 177 CD ARG A 11 -7.773 3.643 4.038 1.00 0.00 C ATOM 178 NE ARG A 11 -9.237 3.854 3.825 1.00 0.00 N ATOM 179 CZ ARG A 11 -9.848 4.891 4.329 1.00 0.00 C ATOM 180 NH1 ARG A 11 -9.511 6.092 3.941 1.00 0.00 N ATOM 181 NH2 ARG A 11 -10.782 4.674 5.212 1.00 0.00 N ATOM 0 H ARG A 11 -6.186 2.255 2.188 1.00 0.00 H new ATOM 0 HA ARG A 11 -4.318 1.218 4.225 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -6.065 1.299 6.023 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -5.579 2.910 5.534 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -8.101 1.540 4.453 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -8.111 2.553 5.882 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -7.326 4.514 4.516 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -7.263 3.506 3.084 1.00 0.00 H new ATOM 0 HE ARG A 11 -9.767 3.177 3.277 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -8.774 6.216 3.247 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -9.985 6.906 4.332 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -11.013 3.719 5.486 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -11.282 5.459 5.629 1.00 0.00 H new ATOM 195 N SER A 12 -5.655 -1.001 4.182 1.00 0.00 N ATOM 196 CA SER A 12 -6.263 -2.328 3.831 1.00 0.00 C ATOM 197 C SER A 12 -6.543 -3.134 5.097 1.00 0.00 C ATOM 198 O SER A 12 -5.882 -2.961 6.105 1.00 0.00 O ATOM 199 CB SER A 12 -5.319 -3.175 2.956 1.00 0.00 C ATOM 200 OG SER A 12 -4.948 -2.358 1.860 1.00 0.00 O ATOM 0 H SER A 12 -4.966 -1.027 4.934 1.00 0.00 H new ATOM 0 HA SER A 12 -7.182 -2.115 3.285 1.00 0.00 H new ATOM 0 HB2 SER A 12 -4.441 -3.488 3.522 1.00 0.00 H new ATOM 0 HB3 SER A 12 -5.817 -4.082 2.613 1.00 0.00 H new ATOM 0 HG SER A 12 -5.719 -1.826 1.572 1.00 0.00 H new ATOM 206 N ALA A 13 -7.518 -3.995 4.987 1.00 0.00 N ATOM 207 CA ALA A 13 -7.904 -4.863 6.136 1.00 0.00 C ATOM 208 C ALA A 13 -7.648 -6.291 5.624 1.00 0.00 C ATOM 209 O ALA A 13 -8.419 -7.202 5.852 1.00 0.00 O ATOM 210 CB ALA A 13 -9.393 -4.619 6.461 1.00 0.00 C ATOM 0 H ALA A 13 -8.070 -4.135 4.141 1.00 0.00 H new ATOM 0 HA ALA A 13 -7.349 -4.670 7.054 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -9.690 -5.248 7.300 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -9.541 -3.571 6.722 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -10.001 -4.865 5.590 1.00 0.00 H new ATOM 216 N ASP A 14 -6.534 -6.411 4.934 1.00 0.00 N ATOM 217 CA ASP A 14 -6.086 -7.705 4.342 1.00 0.00 C ATOM 218 C ASP A 14 -4.601 -7.921 4.653 1.00 0.00 C ATOM 219 O ASP A 14 -4.263 -8.889 5.306 1.00 0.00 O ATOM 220 CB ASP A 14 -6.349 -7.627 2.835 1.00 0.00 C ATOM 221 CG ASP A 14 -5.957 -8.948 2.154 1.00 0.00 C ATOM 222 OD1 ASP A 14 -4.764 -9.176 2.045 1.00 0.00 O ATOM 223 OD2 ASP A 14 -6.877 -9.656 1.783 1.00 0.00 O ATOM 0 H ASP A 14 -5.899 -5.633 4.754 1.00 0.00 H new ATOM 0 HA ASP A 14 -6.628 -8.553 4.761 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -7.403 -7.416 2.654 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -5.780 -6.804 2.402 1.00 0.00 H new ATOM 228 N SER A 15 -3.808 -6.988 4.161 1.00 0.00 N ATOM 229 CA SER A 15 -2.307 -6.912 4.292 1.00 0.00 C ATOM 230 C SER A 15 -1.646 -7.089 2.912 1.00 0.00 C ATOM 231 O SER A 15 -0.794 -6.314 2.525 1.00 0.00 O ATOM 232 CB SER A 15 -1.716 -8.017 5.245 1.00 0.00 C ATOM 233 OG SER A 15 -1.771 -9.240 4.519 1.00 0.00 O ATOM 0 H SER A 15 -4.183 -6.205 3.625 1.00 0.00 H new ATOM 0 HA SER A 15 -2.092 -5.932 4.718 1.00 0.00 H new ATOM 0 HB2 SER A 15 -0.691 -7.779 5.528 1.00 0.00 H new ATOM 0 HB3 SER A 15 -2.294 -8.085 6.167 1.00 0.00 H new ATOM 0 HG SER A 15 -2.674 -9.616 4.579 1.00 0.00 H new ATOM 239 N SER A 16 -2.069 -8.111 2.210 1.00 0.00 N ATOM 240 CA SER A 16 -1.517 -8.411 0.856 1.00 0.00 C ATOM 241 C SER A 16 -1.943 -7.258 -0.040 1.00 0.00 C ATOM 242 O SER A 16 -1.178 -6.759 -0.845 1.00 0.00 O ATOM 243 CB SER A 16 -2.106 -9.738 0.358 1.00 0.00 C ATOM 244 OG SER A 16 -1.854 -10.669 1.405 1.00 0.00 O ATOM 0 H SER A 16 -2.788 -8.762 2.526 1.00 0.00 H new ATOM 0 HA SER A 16 -0.432 -8.510 0.863 1.00 0.00 H new ATOM 0 HB2 SER A 16 -3.174 -9.646 0.160 1.00 0.00 H new ATOM 0 HB3 SER A 16 -1.635 -10.054 -0.573 1.00 0.00 H new ATOM 0 HG SER A 16 -2.208 -11.547 1.154 1.00 0.00 H new ATOM 250 N ASN A 17 -3.184 -6.879 0.137 1.00 0.00 N ATOM 251 CA ASN A 17 -3.744 -5.751 -0.664 1.00 0.00 C ATOM 252 C ASN A 17 -2.865 -4.502 -0.478 1.00 0.00 C ATOM 253 O ASN A 17 -2.573 -3.804 -1.429 1.00 0.00 O ATOM 254 CB ASN A 17 -5.177 -5.458 -0.193 1.00 0.00 C ATOM 255 CG ASN A 17 -6.127 -6.636 -0.477 1.00 0.00 C ATOM 256 OD1 ASN A 17 -7.320 -6.515 -0.285 1.00 0.00 O ATOM 257 ND2 ASN A 17 -5.680 -7.781 -0.927 1.00 0.00 N ATOM 0 H ASN A 17 -3.832 -7.302 0.801 1.00 0.00 H new ATOM 0 HA ASN A 17 -3.759 -6.021 -1.720 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -5.171 -5.246 0.876 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -5.548 -4.564 -0.694 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -6.329 -8.546 -1.108 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -4.682 -7.908 -1.096 1.00 0.00 H new ATOM 264 N LEU A 18 -2.458 -4.256 0.747 1.00 0.00 N ATOM 265 CA LEU A 18 -1.601 -3.061 1.026 1.00 0.00 C ATOM 266 C LEU A 18 -0.263 -3.199 0.283 1.00 0.00 C ATOM 267 O LEU A 18 0.158 -2.281 -0.395 1.00 0.00 O ATOM 268 CB LEU A 18 -1.381 -2.973 2.552 1.00 0.00 C ATOM 269 CG LEU A 18 -0.800 -1.591 2.959 1.00 0.00 C ATOM 270 CD1 LEU A 18 -1.676 -0.410 2.476 1.00 0.00 C ATOM 271 CD2 LEU A 18 -0.754 -1.521 4.499 1.00 0.00 C ATOM 0 H LEU A 18 -2.682 -4.829 1.561 1.00 0.00 H new ATOM 0 HA LEU A 18 -2.085 -2.149 0.677 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -2.327 -3.139 3.068 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.701 -3.764 2.870 1.00 0.00 H new ATOM 0 HG LEU A 18 0.185 -1.503 2.500 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -1.223 0.531 2.788 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.751 -0.434 1.389 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.672 -0.494 2.910 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -0.349 -0.557 4.807 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.762 -1.636 4.899 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -0.119 -2.321 4.881 1.00 0.00 H new ATOM 283 N LYS A 19 0.374 -4.333 0.436 1.00 0.00 N ATOM 284 CA LYS A 19 1.687 -4.593 -0.244 1.00 0.00 C ATOM 285 C LYS A 19 1.559 -4.179 -1.724 1.00 0.00 C ATOM 286 O LYS A 19 2.344 -3.404 -2.234 1.00 0.00 O ATOM 287 CB LYS A 19 1.998 -6.086 -0.130 1.00 0.00 C ATOM 288 CG LYS A 19 3.478 -6.350 -0.405 1.00 0.00 C ATOM 289 CD LYS A 19 3.641 -7.878 -0.470 1.00 0.00 C ATOM 290 CE LYS A 19 5.104 -8.256 -0.235 1.00 0.00 C ATOM 291 NZ LYS A 19 5.525 -7.865 1.146 1.00 0.00 N ATOM 0 H LYS A 19 0.036 -5.104 1.012 1.00 0.00 H new ATOM 0 HA LYS A 19 2.493 -4.022 0.218 1.00 0.00 H new ATOM 0 HB2 LYS A 19 1.739 -6.442 0.867 1.00 0.00 H new ATOM 0 HB3 LYS A 19 1.386 -6.646 -0.837 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.788 -5.886 -1.341 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.101 -5.926 0.382 1.00 0.00 H new ATOM 0 HD2 LYS A 19 3.009 -8.352 0.281 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.313 -8.246 -1.442 1.00 0.00 H new ATOM 0 HE2 LYS A 19 5.236 -9.329 -0.373 1.00 0.00 H new ATOM 0 HE3 LYS A 19 5.738 -7.760 -0.970 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 5.924 -8.692 1.635 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 6.244 -7.116 1.091 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 4.700 -7.515 1.674 1.00 0.00 H new ATOM 305 N THR A 20 0.552 -4.734 -2.362 1.00 0.00 N ATOM 306 CA THR A 20 0.287 -4.433 -3.807 1.00 0.00 C ATOM 307 C THR A 20 0.138 -2.925 -4.004 1.00 0.00 C ATOM 308 O THR A 20 0.851 -2.369 -4.816 1.00 0.00 O ATOM 309 CB THR A 20 -1.007 -5.145 -4.252 1.00 0.00 C ATOM 310 OG1 THR A 20 -0.751 -6.516 -3.987 1.00 0.00 O ATOM 311 CG2 THR A 20 -1.153 -5.066 -5.781 1.00 0.00 C ATOM 0 H THR A 20 -0.104 -5.390 -1.937 1.00 0.00 H new ATOM 0 HA THR A 20 1.123 -4.790 -4.408 1.00 0.00 H new ATOM 0 HB THR A 20 -1.881 -4.717 -3.761 1.00 0.00 H new ATOM 0 HG1 THR A 20 -1.532 -7.050 -4.242 1.00 0.00 H new ATOM 0 HG21 THR A 20 -2.069 -5.571 -6.086 1.00 0.00 H new ATOM 0 HG22 THR A 20 -1.195 -4.021 -6.089 1.00 0.00 H new ATOM 0 HG23 THR A 20 -0.298 -5.549 -6.254 1.00 0.00 H new ATOM 319 N HIS A 21 -0.783 -2.321 -3.281 1.00 0.00 N ATOM 320 CA HIS A 21 -1.016 -0.841 -3.375 1.00 0.00 C ATOM 321 C HIS A 21 0.359 -0.150 -3.509 1.00 0.00 C ATOM 322 O HIS A 21 0.620 0.542 -4.470 1.00 0.00 O ATOM 323 CB HIS A 21 -1.769 -0.382 -2.084 1.00 0.00 C ATOM 324 CG HIS A 21 -1.573 1.125 -1.927 1.00 0.00 C ATOM 325 ND1 HIS A 21 -2.088 2.038 -2.689 1.00 0.00 N ATOM 326 CD2 HIS A 21 -0.808 1.814 -0.997 1.00 0.00 C ATOM 327 CE1 HIS A 21 -1.685 3.201 -2.291 1.00 0.00 C ATOM 328 NE2 HIS A 21 -0.898 3.092 -1.258 1.00 0.00 N ATOM 0 H HIS A 21 -1.392 -2.802 -2.619 1.00 0.00 H new ATOM 0 HA HIS A 21 -1.624 -0.577 -4.240 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -2.830 -0.622 -2.157 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -1.383 -0.908 -1.211 1.00 0.00 H new ATOM 0 HD1 HIS A 21 -2.712 1.867 -3.477 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -0.236 1.371 -0.195 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -1.963 4.137 -2.753 1.00 0.00 H new ATOM 336 N ILE A 22 1.185 -0.384 -2.522 1.00 0.00 N ATOM 337 CA ILE A 22 2.545 0.203 -2.507 1.00 0.00 C ATOM 338 C ILE A 22 3.300 -0.111 -3.808 1.00 0.00 C ATOM 339 O ILE A 22 3.664 0.816 -4.500 1.00 0.00 O ATOM 340 CB ILE A 22 3.287 -0.356 -1.246 1.00 0.00 C ATOM 341 CG1 ILE A 22 2.613 0.206 0.033 1.00 0.00 C ATOM 342 CG2 ILE A 22 4.778 0.098 -1.283 1.00 0.00 C ATOM 343 CD1 ILE A 22 2.906 -0.696 1.251 1.00 0.00 C ATOM 0 H ILE A 22 0.964 -0.968 -1.715 1.00 0.00 H new ATOM 0 HA ILE A 22 2.492 1.290 -2.448 1.00 0.00 H new ATOM 0 HB ILE A 22 3.235 -1.445 -1.241 1.00 0.00 H new ATOM 0 HG12 ILE A 22 2.976 1.215 0.227 1.00 0.00 H new ATOM 0 HG13 ILE A 22 1.536 0.279 -0.120 1.00 0.00 H new ATOM 0 HG21 ILE A 22 5.298 -0.289 -0.407 1.00 0.00 H new ATOM 0 HG22 ILE A 22 5.253 -0.286 -2.186 1.00 0.00 H new ATOM 0 HG23 ILE A 22 4.827 1.187 -1.282 1.00 0.00 H new ATOM 0 HD11 ILE A 22 2.423 -0.281 2.136 1.00 0.00 H new ATOM 0 HD12 ILE A 22 2.520 -1.698 1.063 1.00 0.00 H new ATOM 0 HD13 ILE A 22 3.982 -0.747 1.416 1.00 0.00 H new ATOM 355 N LYS A 23 3.508 -1.365 -4.125 1.00 0.00 N ATOM 356 CA LYS A 23 4.247 -1.702 -5.386 1.00 0.00 C ATOM 357 C LYS A 23 3.773 -0.962 -6.653 1.00 0.00 C ATOM 358 O LYS A 23 4.585 -0.486 -7.419 1.00 0.00 O ATOM 359 CB LYS A 23 4.141 -3.216 -5.650 1.00 0.00 C ATOM 360 CG LYS A 23 5.171 -3.670 -6.730 1.00 0.00 C ATOM 361 CD LYS A 23 6.617 -3.555 -6.172 1.00 0.00 C ATOM 362 CE LYS A 23 7.644 -3.987 -7.237 1.00 0.00 C ATOM 363 NZ LYS A 23 7.635 -3.037 -8.385 1.00 0.00 N ATOM 0 H LYS A 23 3.202 -2.165 -3.572 1.00 0.00 H new ATOM 0 HA LYS A 23 5.271 -1.374 -5.206 1.00 0.00 H new ATOM 0 HB2 LYS A 23 4.315 -3.763 -4.724 1.00 0.00 H new ATOM 0 HB3 LYS A 23 3.131 -3.461 -5.980 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.968 -4.699 -7.027 1.00 0.00 H new ATOM 0 HG3 LYS A 23 5.068 -3.054 -7.623 1.00 0.00 H new ATOM 0 HD2 LYS A 23 6.814 -2.528 -5.865 1.00 0.00 H new ATOM 0 HD3 LYS A 23 6.721 -4.179 -5.284 1.00 0.00 H new ATOM 0 HE2 LYS A 23 8.640 -4.025 -6.796 1.00 0.00 H new ATOM 0 HE3 LYS A 23 7.412 -4.993 -7.588 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 8.469 -3.207 -8.983 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 6.771 -3.180 -8.947 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 7.658 -2.061 -8.028 1.00 0.00 H new ATOM 377 N THR A 24 2.482 -0.884 -6.840 1.00 0.00 N ATOM 378 CA THR A 24 1.917 -0.194 -8.052 1.00 0.00 C ATOM 379 C THR A 24 1.721 1.334 -7.961 1.00 0.00 C ATOM 380 O THR A 24 1.649 1.990 -8.985 1.00 0.00 O ATOM 381 CB THR A 24 0.556 -0.838 -8.402 1.00 0.00 C ATOM 382 OG1 THR A 24 -0.250 -0.596 -7.254 1.00 0.00 O ATOM 383 CG2 THR A 24 0.661 -2.380 -8.545 1.00 0.00 C ATOM 0 H THR A 24 1.784 -1.270 -6.204 1.00 0.00 H new ATOM 0 HA THR A 24 2.678 -0.332 -8.820 1.00 0.00 H new ATOM 0 HB THR A 24 0.175 -0.433 -9.340 1.00 0.00 H new ATOM 0 HG1 THR A 24 -1.127 -1.017 -7.375 1.00 0.00 H new ATOM 0 HG21 THR A 24 -0.318 -2.790 -8.791 1.00 0.00 H new ATOM 0 HG22 THR A 24 1.367 -2.625 -9.339 1.00 0.00 H new ATOM 0 HG23 THR A 24 1.009 -2.810 -7.605 1.00 0.00 H new ATOM 391 N LYS A 25 1.641 1.853 -6.765 1.00 0.00 N ATOM 392 CA LYS A 25 1.439 3.332 -6.557 1.00 0.00 C ATOM 393 C LYS A 25 2.672 4.136 -6.114 1.00 0.00 C ATOM 394 O LYS A 25 2.771 5.303 -6.439 1.00 0.00 O ATOM 395 CB LYS A 25 0.334 3.535 -5.504 1.00 0.00 C ATOM 396 CG LYS A 25 -0.973 2.787 -5.895 1.00 0.00 C ATOM 397 CD LYS A 25 -1.483 3.206 -7.296 1.00 0.00 C ATOM 398 CE LYS A 25 -2.876 2.595 -7.518 1.00 0.00 C ATOM 399 NZ LYS A 25 -2.789 1.109 -7.580 1.00 0.00 N ATOM 0 H LYS A 25 1.707 1.311 -5.903 1.00 0.00 H new ATOM 0 HA LYS A 25 1.181 3.718 -7.543 1.00 0.00 H new ATOM 0 HB2 LYS A 25 0.683 3.177 -4.536 1.00 0.00 H new ATOM 0 HB3 LYS A 25 0.126 4.599 -5.394 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -0.794 1.712 -5.881 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -1.744 2.991 -5.152 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -1.531 4.292 -7.371 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -0.793 2.863 -8.067 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -3.544 2.893 -6.709 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -3.305 2.979 -8.443 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -3.200 0.774 -8.475 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -1.792 0.817 -7.526 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -3.314 0.697 -6.782 1.00 0.00 H new ATOM 413 N HIS A 26 3.573 3.515 -5.400 1.00 0.00 N ATOM 414 CA HIS A 26 4.797 4.238 -4.929 1.00 0.00 C ATOM 415 C HIS A 26 5.962 3.640 -5.724 1.00 0.00 C ATOM 416 O HIS A 26 6.924 3.096 -5.213 1.00 0.00 O ATOM 417 CB HIS A 26 4.919 4.013 -3.396 1.00 0.00 C ATOM 418 CG HIS A 26 3.651 4.589 -2.727 1.00 0.00 C ATOM 419 ND1 HIS A 26 3.227 5.812 -2.840 1.00 0.00 N ATOM 420 CD2 HIS A 26 2.707 3.987 -1.908 1.00 0.00 C ATOM 421 CE1 HIS A 26 2.125 5.980 -2.168 1.00 0.00 C ATOM 422 NE2 HIS A 26 1.781 4.862 -1.580 1.00 0.00 N ATOM 0 H HIS A 26 3.516 2.536 -5.121 1.00 0.00 H new ATOM 0 HA HIS A 26 4.774 5.316 -5.091 1.00 0.00 H new ATOM 0 HB2 HIS A 26 5.018 2.951 -3.173 1.00 0.00 H new ATOM 0 HB3 HIS A 26 5.811 4.505 -3.008 1.00 0.00 H new ATOM 0 HD1 HIS A 26 3.694 6.540 -3.381 1.00 0.00 H new ATOM 0 HD2 HIS A 26 2.729 2.956 -1.588 1.00 0.00 H new ATOM 0 HE1 HIS A 26 1.574 6.907 -2.105 1.00 0.00 H new