USER MOD reduce.3.24.130724 H: found=0, std=0, add=165, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 162 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 6 CYS SG : rot -92:sc= -3.56! USER MOD Set 1.2: A 9 CYS SG : rot 166:sc= 0.665 USER MOD Set 1.3: A 22 HIS : no HE2:sc= -5! C(o=-8.1!,f=-13!) USER MOD Set 1.4: A 26 HIS : no HD1:sc= -0.242 K(o=-8.1,f=-21!) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=-0.28) USER MOD Single : A 18 SER OG : rot -94:sc= 0.234 USER MOD Single : A 21 GLN : amide:sc= -0.737 K(o=-0.74,f=-0.0068) USER MOD ----------------------------------------------------------------- ATOM 59 N TYR A 4 -8.142 -0.006 -3.273 1.00 0.65 N ATOM 60 CA TYR A 4 -6.692 0.120 -3.309 1.00 0.52 C ATOM 61 C TYR A 4 -6.061 -1.035 -2.544 1.00 0.49 C ATOM 62 O TYR A 4 -6.503 -1.371 -1.446 1.00 0.78 O ATOM 63 CB TYR A 4 -6.248 1.463 -2.721 1.00 0.71 C ATOM 64 CG TYR A 4 -6.580 2.639 -3.609 1.00 0.99 C ATOM 65 CD1 TYR A 4 -6.005 2.761 -4.866 1.00 1.14 C ATOM 66 CD2 TYR A 4 -7.465 3.624 -3.194 1.00 1.32 C ATOM 67 CE1 TYR A 4 -6.305 3.827 -5.685 1.00 1.50 C ATOM 68 CE2 TYR A 4 -7.771 4.695 -4.009 1.00 1.64 C ATOM 69 CZ TYR A 4 -7.187 4.793 -5.253 1.00 1.70 C ATOM 70 OH TYR A 4 -7.486 5.859 -6.068 1.00 2.08 O ATOM 0 HA TYR A 4 -6.360 0.084 -4.347 1.00 0.52 H new ATOM 0 HB2 TYR A 4 -6.724 1.603 -1.750 1.00 0.71 H new ATOM 0 HB3 TYR A 4 -5.172 1.439 -2.548 1.00 0.71 H new ATOM 0 HD1 TYR A 4 -5.311 2.008 -5.208 1.00 1.14 H new ATOM 0 HD2 TYR A 4 -7.922 3.551 -2.218 1.00 1.32 H new ATOM 0 HE1 TYR A 4 -5.851 3.905 -6.662 1.00 1.50 H new ATOM 0 HE2 TYR A 4 -8.464 5.452 -3.673 1.00 1.64 H new ATOM 0 HH TYR A 4 -8.125 6.448 -5.615 1.00 2.08 H new ATOM 80 N ALA A 5 -5.052 -1.662 -3.127 1.00 0.32 N ATOM 81 CA ALA A 5 -4.435 -2.828 -2.509 1.00 0.28 C ATOM 82 C ALA A 5 -2.936 -2.899 -2.781 1.00 0.24 C ATOM 83 O ALA A 5 -2.482 -2.706 -3.909 1.00 0.35 O ATOM 84 CB ALA A 5 -5.110 -4.101 -2.998 1.00 0.33 C ATOM 0 H ALA A 5 -4.644 -1.387 -4.021 1.00 0.32 H new ATOM 0 HA ALA A 5 -4.570 -2.731 -1.432 1.00 0.28 H new ATOM 0 HB1 ALA A 5 -4.640 -4.965 -2.529 1.00 0.33 H new ATOM 0 HB2 ALA A 5 -6.168 -4.076 -2.735 1.00 0.33 H new ATOM 0 HB3 ALA A 5 -5.007 -4.175 -4.081 1.00 0.33 H new ATOM 90 N CYS A 6 -2.180 -3.161 -1.728 1.00 0.18 N ATOM 91 CA CYS A 6 -0.769 -3.472 -1.840 1.00 0.19 C ATOM 92 C CYS A 6 -0.616 -4.987 -1.910 1.00 0.20 C ATOM 93 O CYS A 6 -0.691 -5.673 -0.884 1.00 0.24 O ATOM 94 CB CYS A 6 -0.017 -2.923 -0.638 1.00 0.22 C ATOM 95 SG CYS A 6 1.778 -3.043 -0.774 1.00 0.37 S ATOM 0 H CYS A 6 -2.530 -3.163 -0.770 1.00 0.18 H new ATOM 0 HA CYS A 6 -0.355 -3.015 -2.739 1.00 0.19 H new ATOM 0 HB2 CYS A 6 -0.291 -1.877 -0.498 1.00 0.22 H new ATOM 0 HB3 CYS A 6 -0.340 -3.459 0.255 1.00 0.22 H new ATOM 0 HG CYS A 6 2.181 -4.154 -0.232 1.00 0.37 H new ATOM 100 N ASP A 7 -0.438 -5.509 -3.114 1.00 0.36 N ATOM 101 CA ASP A 7 -0.398 -6.953 -3.322 1.00 0.49 C ATOM 102 C ASP A 7 0.866 -7.566 -2.714 1.00 0.48 C ATOM 103 O ASP A 7 1.808 -6.844 -2.366 1.00 0.45 O ATOM 104 CB ASP A 7 -0.493 -7.282 -4.817 1.00 0.69 C ATOM 105 CG ASP A 7 -0.648 -8.767 -5.073 1.00 1.30 C ATOM 106 OD1 ASP A 7 0.341 -9.406 -5.490 1.00 1.65 O ATOM 107 OD2 ASP A 7 -1.758 -9.296 -4.871 1.00 2.05 O ATOM 0 H ASP A 7 -0.319 -4.957 -3.963 1.00 0.36 H new ATOM 0 HA ASP A 7 -1.258 -7.390 -2.814 1.00 0.49 H new ATOM 0 HB2 ASP A 7 -1.341 -6.751 -5.250 1.00 0.69 H new ATOM 0 HB3 ASP A 7 0.402 -6.920 -5.323 1.00 0.69 H new ATOM 112 N SER A 8 0.845 -8.897 -2.564 1.00 0.58 N ATOM 113 CA SER A 8 1.946 -9.683 -2.006 1.00 0.64 C ATOM 114 C SER A 8 1.907 -9.667 -0.480 1.00 0.68 C ATOM 115 O SER A 8 2.051 -10.708 0.162 1.00 1.11 O ATOM 116 CB SER A 8 3.309 -9.214 -2.535 1.00 0.69 C ATOM 117 OG SER A 8 4.336 -10.112 -2.149 1.00 1.41 O ATOM 0 H SER A 8 0.043 -9.467 -2.834 1.00 0.58 H new ATOM 0 HA SER A 8 1.813 -10.713 -2.337 1.00 0.64 H new ATOM 0 HB2 SER A 8 3.276 -9.138 -3.622 1.00 0.69 H new ATOM 0 HB3 SER A 8 3.529 -8.217 -2.153 1.00 0.69 H new ATOM 0 HG SER A 8 5.195 -9.795 -2.498 1.00 1.41 H new ATOM 123 N CYS A 9 1.707 -8.497 0.104 1.00 0.36 N ATOM 124 CA CYS A 9 1.546 -8.392 1.546 1.00 0.38 C ATOM 125 C CYS A 9 0.066 -8.347 1.918 1.00 0.37 C ATOM 126 O CYS A 9 -0.310 -8.590 3.064 1.00 0.49 O ATOM 127 CB CYS A 9 2.272 -7.156 2.058 1.00 0.39 C ATOM 128 SG CYS A 9 2.965 -6.156 0.733 1.00 0.72 S ATOM 0 H CYS A 9 1.652 -7.609 -0.395 1.00 0.36 H new ATOM 0 HA CYS A 9 1.983 -9.273 2.017 1.00 0.38 H new ATOM 0 HB2 CYS A 9 1.580 -6.549 2.641 1.00 0.39 H new ATOM 0 HB3 CYS A 9 3.072 -7.463 2.732 1.00 0.39 H new ATOM 0 HG CYS A 9 3.294 -4.987 1.198 1.00 0.72 H new ATOM 133 N GLY A 10 -0.764 -8.038 0.927 1.00 0.32 N ATOM 134 CA GLY A 10 -2.203 -8.070 1.112 1.00 0.34 C ATOM 135 C GLY A 10 -2.729 -6.873 1.873 1.00 0.34 C ATOM 136 O GLY A 10 -3.658 -7.000 2.667 1.00 0.62 O ATOM 0 H GLY A 10 -0.462 -7.764 -0.008 1.00 0.32 H new ATOM 0 HA2 GLY A 10 -2.688 -8.115 0.137 1.00 0.34 H new ATOM 0 HA3 GLY A 10 -2.475 -8.981 1.646 1.00 0.34 H new ATOM 140 N ASP A 11 -2.161 -5.701 1.620 1.00 0.17 N ATOM 141 CA ASP A 11 -2.537 -4.504 2.363 1.00 0.23 C ATOM 142 C ASP A 11 -3.648 -3.761 1.632 1.00 0.26 C ATOM 143 O ASP A 11 -3.422 -3.171 0.582 1.00 0.47 O ATOM 144 CB ASP A 11 -1.335 -3.573 2.542 1.00 0.33 C ATOM 145 CG ASP A 11 -0.042 -4.313 2.840 1.00 0.78 C ATOM 146 OD1 ASP A 11 0.142 -4.754 4.001 1.00 0.83 O ATOM 147 OD2 ASP A 11 0.789 -4.481 1.922 1.00 1.24 O ATOM 0 H ASP A 11 -1.443 -5.553 0.911 1.00 0.17 H new ATOM 0 HA ASP A 11 -2.891 -4.814 3.346 1.00 0.23 H new ATOM 0 HB2 ASP A 11 -1.206 -2.980 1.637 1.00 0.33 H new ATOM 0 HB3 ASP A 11 -1.542 -2.876 3.354 1.00 0.33 H new ATOM 152 N LYS A 12 -4.847 -3.798 2.181 1.00 0.30 N ATOM 153 CA LYS A 12 -5.999 -3.147 1.559 1.00 0.35 C ATOM 154 C LYS A 12 -6.140 -1.712 2.050 1.00 0.28 C ATOM 155 O LYS A 12 -6.449 -1.468 3.215 1.00 0.34 O ATOM 156 CB LYS A 12 -7.286 -3.920 1.850 1.00 0.52 C ATOM 157 CG LYS A 12 -7.554 -5.081 0.902 1.00 0.84 C ATOM 158 CD LYS A 12 -6.517 -6.188 1.016 1.00 1.06 C ATOM 159 CE LYS A 12 -6.890 -7.376 0.144 1.00 1.53 C ATOM 160 NZ LYS A 12 -5.872 -8.457 0.198 1.00 2.22 N ATOM 0 H LYS A 12 -5.056 -4.272 3.060 1.00 0.30 H new ATOM 0 HA LYS A 12 -5.831 -3.137 0.482 1.00 0.35 H new ATOM 0 HB2 LYS A 12 -7.242 -4.303 2.870 1.00 0.52 H new ATOM 0 HB3 LYS A 12 -8.128 -3.229 1.805 1.00 0.52 H new ATOM 0 HG2 LYS A 12 -8.542 -5.492 1.109 1.00 0.84 H new ATOM 0 HG3 LYS A 12 -7.572 -4.710 -0.123 1.00 0.84 H new ATOM 0 HD2 LYS A 12 -5.540 -5.807 0.720 1.00 1.06 H new ATOM 0 HD3 LYS A 12 -6.433 -6.507 2.055 1.00 1.06 H new ATOM 0 HE2 LYS A 12 -7.854 -7.771 0.465 1.00 1.53 H new ATOM 0 HE3 LYS A 12 -7.009 -7.044 -0.887 1.00 1.53 H new ATOM 0 HZ1 LYS A 12 -6.170 -9.245 -0.412 1.00 2.22 H new ATOM 0 HZ2 LYS A 12 -4.957 -8.089 -0.133 1.00 2.22 H new ATOM 0 HZ3 LYS A 12 -5.775 -8.794 1.177 1.00 2.22 H new ATOM 174 N PHE A 13 -5.889 -0.766 1.164 1.00 0.25 N ATOM 175 CA PHE A 13 -5.978 0.642 1.507 1.00 0.25 C ATOM 176 C PHE A 13 -7.260 1.273 0.982 1.00 0.26 C ATOM 177 O PHE A 13 -7.793 0.874 -0.057 1.00 0.41 O ATOM 178 CB PHE A 13 -4.767 1.401 0.965 1.00 0.32 C ATOM 179 CG PHE A 13 -3.492 1.048 1.664 1.00 0.34 C ATOM 180 CD1 PHE A 13 -3.190 1.613 2.891 1.00 0.48 C ATOM 181 CD2 PHE A 13 -2.602 0.147 1.104 1.00 0.37 C ATOM 182 CE1 PHE A 13 -2.023 1.288 3.548 1.00 0.53 C ATOM 183 CE2 PHE A 13 -1.432 -0.182 1.758 1.00 0.42 C ATOM 184 CZ PHE A 13 -1.144 0.389 2.983 1.00 0.44 C ATOM 0 H PHE A 13 -5.621 -0.948 0.197 1.00 0.25 H new ATOM 0 HA PHE A 13 -5.991 0.710 2.595 1.00 0.25 H new ATOM 0 HB2 PHE A 13 -4.661 1.191 -0.099 1.00 0.32 H new ATOM 0 HB3 PHE A 13 -4.943 2.472 1.063 1.00 0.32 H new ATOM 0 HD1 PHE A 13 -3.877 2.316 3.338 1.00 0.48 H new ATOM 0 HD2 PHE A 13 -2.825 -0.302 0.147 1.00 0.37 H new ATOM 0 HE1 PHE A 13 -1.797 1.737 4.504 1.00 0.53 H new ATOM 0 HE2 PHE A 13 -0.743 -0.884 1.313 1.00 0.42 H new ATOM 0 HZ PHE A 13 -0.230 0.131 3.498 1.00 0.44 H new ATOM 194 N LEU A 14 -7.745 2.266 1.716 1.00 0.28 N ATOM 195 CA LEU A 14 -8.863 3.085 1.272 1.00 0.37 C ATOM 196 C LEU A 14 -8.335 4.428 0.777 1.00 0.33 C ATOM 197 O LEU A 14 -9.099 5.355 0.499 1.00 0.52 O ATOM 198 CB LEU A 14 -9.877 3.306 2.404 1.00 0.57 C ATOM 199 CG LEU A 14 -10.753 2.098 2.774 1.00 1.15 C ATOM 200 CD1 LEU A 14 -11.477 1.562 1.547 1.00 1.91 C ATOM 201 CD2 LEU A 14 -9.932 1.001 3.440 1.00 1.81 C ATOM 0 H LEU A 14 -7.376 2.525 2.631 1.00 0.28 H new ATOM 0 HA LEU A 14 -9.375 2.565 0.463 1.00 0.37 H new ATOM 0 HB2 LEU A 14 -9.333 3.621 3.295 1.00 0.57 H new ATOM 0 HB3 LEU A 14 -10.532 4.131 2.122 1.00 0.57 H new ATOM 0 HG LEU A 14 -11.500 2.436 3.493 1.00 1.15 H new ATOM 0 HD11 LEU A 14 -12.091 0.708 1.831 1.00 1.91 H new ATOM 0 HD12 LEU A 14 -12.113 2.343 1.130 1.00 1.91 H new ATOM 0 HD13 LEU A 14 -10.746 1.251 0.800 1.00 1.91 H new ATOM 0 HD21 LEU A 14 -10.581 0.161 3.689 1.00 1.81 H new ATOM 0 HD22 LEU A 14 -9.151 0.666 2.758 1.00 1.81 H new ATOM 0 HD23 LEU A 14 -9.476 1.390 4.351 1.00 1.81 H new ATOM 213 N ASP A 15 -7.012 4.510 0.678 1.00 0.32 N ATOM 214 CA ASP A 15 -6.320 5.725 0.261 1.00 0.36 C ATOM 215 C ASP A 15 -5.330 5.400 -0.842 1.00 0.23 C ATOM 216 O ASP A 15 -4.790 4.295 -0.899 1.00 0.25 O ATOM 217 CB ASP A 15 -5.566 6.355 1.437 1.00 0.58 C ATOM 218 CG ASP A 15 -6.483 7.002 2.452 1.00 1.13 C ATOM 219 OD1 ASP A 15 -6.730 8.221 2.345 1.00 1.54 O ATOM 220 OD2 ASP A 15 -6.964 6.298 3.362 1.00 2.03 O ATOM 0 H ASP A 15 -6.386 3.732 0.886 1.00 0.32 H new ATOM 0 HA ASP A 15 -7.066 6.432 -0.102 1.00 0.36 H new ATOM 0 HB2 ASP A 15 -4.970 5.588 1.932 1.00 0.58 H new ATOM 0 HB3 ASP A 15 -4.870 7.103 1.056 1.00 0.58 H new ATOM 225 N ALA A 16 -5.081 6.370 -1.711 1.00 0.25 N ATOM 226 CA ALA A 16 -4.151 6.187 -2.812 1.00 0.28 C ATOM 227 C ALA A 16 -2.785 6.648 -2.368 1.00 0.21 C ATOM 228 O ALA A 16 -1.769 5.995 -2.598 1.00 0.23 O ATOM 229 CB ALA A 16 -4.605 6.960 -4.039 1.00 0.45 C ATOM 0 H ALA A 16 -5.512 7.293 -1.673 1.00 0.25 H new ATOM 0 HA ALA A 16 -4.114 5.133 -3.086 1.00 0.28 H new ATOM 0 HB1 ALA A 16 -3.892 6.807 -4.850 1.00 0.45 H new ATOM 0 HB2 ALA A 16 -5.588 6.606 -4.349 1.00 0.45 H new ATOM 0 HB3 ALA A 16 -4.660 8.022 -3.800 1.00 0.45 H new ATOM 235 N ASN A 17 -2.798 7.782 -1.695 1.00 0.22 N ATOM 236 CA ASN A 17 -1.611 8.383 -1.123 1.00 0.28 C ATOM 237 C ASN A 17 -0.878 7.389 -0.231 1.00 0.24 C ATOM 238 O ASN A 17 0.329 7.181 -0.362 1.00 0.28 O ATOM 239 CB ASN A 17 -2.040 9.600 -0.311 1.00 0.39 C ATOM 240 CG ASN A 17 -0.896 10.251 0.445 1.00 0.59 C ATOM 241 OD1 ASN A 17 0.243 10.273 -0.025 1.00 1.06 O ATOM 242 ND2 ASN A 17 -1.182 10.769 1.628 1.00 1.45 N ATOM 0 H ASN A 17 -3.648 8.320 -1.528 1.00 0.22 H new ATOM 0 HA ASN A 17 -0.928 8.679 -1.919 1.00 0.28 H new ATOM 0 HB2 ASN A 17 -2.489 10.334 -0.980 1.00 0.39 H new ATOM 0 HB3 ASN A 17 -2.812 9.301 0.398 1.00 0.39 H new ATOM 0 HD21 ASN A 17 -0.447 11.206 2.185 1.00 1.45 H new ATOM 0 HD22 ASN A 17 -2.137 10.732 1.984 1.00 1.45 H new ATOM 249 N SER A 18 -1.627 6.762 0.660 1.00 0.20 N ATOM 250 CA SER A 18 -1.058 5.825 1.617 1.00 0.20 C ATOM 251 C SER A 18 -0.700 4.505 0.949 1.00 0.17 C ATOM 252 O SER A 18 0.055 3.714 1.508 1.00 0.24 O ATOM 253 CB SER A 18 -2.030 5.584 2.775 1.00 0.26 C ATOM 254 OG SER A 18 -1.478 4.699 3.738 1.00 1.05 O ATOM 0 H SER A 18 -2.636 6.885 0.742 1.00 0.20 H new ATOM 0 HA SER A 18 -0.142 6.266 2.011 1.00 0.20 H new ATOM 0 HB2 SER A 18 -2.275 6.534 3.250 1.00 0.26 H new ATOM 0 HB3 SER A 18 -2.962 5.170 2.390 1.00 0.26 H new ATOM 0 HG SER A 18 -1.764 3.782 3.542 1.00 1.05 H new ATOM 260 N LEU A 19 -1.237 4.269 -0.240 1.00 0.15 N ATOM 261 CA LEU A 19 -0.934 3.048 -0.973 1.00 0.16 C ATOM 262 C LEU A 19 0.451 3.163 -1.578 1.00 0.13 C ATOM 263 O LEU A 19 1.364 2.423 -1.229 1.00 0.13 O ATOM 264 CB LEU A 19 -1.939 2.851 -2.113 1.00 0.25 C ATOM 265 CG LEU A 19 -2.183 1.411 -2.565 1.00 0.24 C ATOM 266 CD1 LEU A 19 -2.963 1.391 -3.865 1.00 0.78 C ATOM 267 CD2 LEU A 19 -0.888 0.626 -2.718 1.00 0.87 C ATOM 0 H LEU A 19 -1.880 4.902 -0.715 1.00 0.15 H new ATOM 0 HA LEU A 19 -0.988 2.204 -0.286 1.00 0.16 H new ATOM 0 HB2 LEU A 19 -2.893 3.278 -1.804 1.00 0.25 H new ATOM 0 HB3 LEU A 19 -1.596 3.425 -2.974 1.00 0.25 H new ATOM 0 HG LEU A 19 -2.768 0.924 -1.784 1.00 0.24 H new ATOM 0 HD11 LEU A 19 -3.129 0.359 -4.174 1.00 0.78 H new ATOM 0 HD12 LEU A 19 -3.924 1.885 -3.721 1.00 0.78 H new ATOM 0 HD13 LEU A 19 -2.398 1.914 -4.636 1.00 0.78 H new ATOM 0 HD21 LEU A 19 -1.114 -0.390 -3.041 1.00 0.87 H new ATOM 0 HD22 LEU A 19 -0.255 1.110 -3.462 1.00 0.87 H new ATOM 0 HD23 LEU A 19 -0.366 0.595 -1.762 1.00 0.87 H new ATOM 279 N ALA A 20 0.578 4.122 -2.473 1.00 0.17 N ATOM 280 CA ALA A 20 1.823 4.370 -3.194 1.00 0.20 C ATOM 281 C ALA A 20 2.996 4.567 -2.242 1.00 0.17 C ATOM 282 O ALA A 20 4.069 4.006 -2.459 1.00 0.20 O ATOM 283 CB ALA A 20 1.673 5.576 -4.109 1.00 0.26 C ATOM 0 H ALA A 20 -0.179 4.757 -2.726 1.00 0.17 H new ATOM 0 HA ALA A 20 2.035 3.489 -3.800 1.00 0.20 H new ATOM 0 HB1 ALA A 20 2.609 5.749 -4.640 1.00 0.26 H new ATOM 0 HB2 ALA A 20 0.876 5.389 -4.829 1.00 0.26 H new ATOM 0 HB3 ALA A 20 1.426 6.455 -3.514 1.00 0.26 H new ATOM 289 N GLN A 21 2.799 5.343 -1.179 1.00 0.16 N ATOM 290 CA GLN A 21 3.872 5.563 -0.211 1.00 0.18 C ATOM 291 C GLN A 21 4.214 4.253 0.493 1.00 0.13 C ATOM 292 O GLN A 21 5.342 4.039 0.918 1.00 0.15 O ATOM 293 CB GLN A 21 3.487 6.614 0.830 1.00 0.25 C ATOM 294 CG GLN A 21 2.619 6.063 1.945 1.00 0.27 C ATOM 295 CD GLN A 21 2.382 7.063 3.059 1.00 0.60 C ATOM 296 OE1 GLN A 21 2.194 6.683 4.216 1.00 1.29 O ATOM 297 NE2 GLN A 21 2.394 8.345 2.725 1.00 1.31 N ATOM 0 H GLN A 21 1.924 5.822 -0.967 1.00 0.16 H new ATOM 0 HA GLN A 21 4.740 5.929 -0.758 1.00 0.18 H new ATOM 0 HB2 GLN A 21 4.394 7.038 1.261 1.00 0.25 H new ATOM 0 HB3 GLN A 21 2.958 7.429 0.335 1.00 0.25 H new ATOM 0 HG2 GLN A 21 1.659 5.753 1.532 1.00 0.27 H new ATOM 0 HG3 GLN A 21 3.091 5.171 2.358 1.00 0.27 H new ATOM 0 HE21 GLN A 21 2.553 8.618 1.755 1.00 1.31 H new ATOM 0 HE22 GLN A 21 2.244 9.059 3.438 1.00 1.31 H new ATOM 306 N HIS A 22 3.227 3.374 0.590 1.00 0.10 N ATOM 307 CA HIS A 22 3.399 2.099 1.262 1.00 0.10 C ATOM 308 C HIS A 22 4.203 1.146 0.385 1.00 0.10 C ATOM 309 O HIS A 22 5.037 0.391 0.870 1.00 0.12 O ATOM 310 CB HIS A 22 2.037 1.503 1.615 1.00 0.12 C ATOM 311 CG HIS A 22 2.101 0.104 2.126 1.00 0.15 C ATOM 312 ND1 HIS A 22 2.332 -0.229 3.438 1.00 0.18 N ATOM 313 CD2 HIS A 22 1.965 -1.060 1.456 1.00 0.18 C ATOM 314 CE1 HIS A 22 2.333 -1.562 3.527 1.00 0.21 C ATOM 315 NE2 HIS A 22 2.110 -2.121 2.344 1.00 0.21 N ATOM 0 H HIS A 22 2.293 3.524 0.208 1.00 0.10 H new ATOM 0 HA HIS A 22 3.952 2.256 2.188 1.00 0.10 H new ATOM 0 HB2 HIS A 22 1.561 2.132 2.367 1.00 0.12 H new ATOM 0 HB3 HIS A 22 1.401 1.527 0.730 1.00 0.12 H new ATOM 0 HD1 HIS A 22 2.477 0.425 4.207 1.00 0.18 H new ATOM 0 HD2 HIS A 22 1.774 -1.153 0.397 1.00 0.18 H new ATOM 0 HE1 HIS A 22 2.494 -2.113 4.442 1.00 0.21 H new ATOM 323 N VAL A 23 3.969 1.188 -0.913 1.00 0.13 N ATOM 324 CA VAL A 23 4.777 0.396 -1.827 1.00 0.18 C ATOM 325 C VAL A 23 6.195 0.961 -1.867 1.00 0.19 C ATOM 326 O VAL A 23 7.143 0.276 -2.248 1.00 0.23 O ATOM 327 CB VAL A 23 4.196 0.328 -3.261 1.00 0.23 C ATOM 328 CG1 VAL A 23 3.896 -1.105 -3.653 1.00 0.30 C ATOM 329 CG2 VAL A 23 2.944 1.168 -3.404 1.00 0.21 C ATOM 0 H VAL A 23 3.241 1.750 -1.354 1.00 0.13 H new ATOM 0 HA VAL A 23 4.779 -0.626 -1.447 1.00 0.18 H new ATOM 0 HB VAL A 23 4.955 0.733 -3.930 1.00 0.23 H new ATOM 0 HG11 VAL A 23 3.489 -1.128 -4.664 1.00 0.30 H new ATOM 0 HG12 VAL A 23 4.814 -1.692 -3.618 1.00 0.30 H new ATOM 0 HG13 VAL A 23 3.169 -1.527 -2.959 1.00 0.30 H new ATOM 0 HG21 VAL A 23 2.569 1.092 -4.425 1.00 0.21 H new ATOM 0 HG22 VAL A 23 2.184 0.809 -2.711 1.00 0.21 H new ATOM 0 HG23 VAL A 23 3.177 2.209 -3.180 1.00 0.21 H new ATOM 339 N ARG A 24 6.329 2.216 -1.444 1.00 0.18 N ATOM 340 CA ARG A 24 7.637 2.841 -1.291 1.00 0.21 C ATOM 341 C ARG A 24 8.335 2.317 -0.052 1.00 0.18 C ATOM 342 O ARG A 24 9.539 2.064 -0.081 1.00 0.22 O ATOM 343 CB ARG A 24 7.521 4.352 -1.171 1.00 0.26 C ATOM 344 CG ARG A 24 6.917 5.015 -2.393 1.00 0.33 C ATOM 345 CD ARG A 24 6.798 6.517 -2.208 1.00 0.85 C ATOM 346 NE ARG A 24 6.106 7.154 -3.327 1.00 1.65 N ATOM 347 CZ ARG A 24 5.498 8.334 -3.245 1.00 2.54 C ATOM 348 NH1 ARG A 24 5.526 9.023 -2.113 1.00 2.86 N ATOM 349 NH2 ARG A 24 4.876 8.839 -4.301 1.00 3.52 N ATOM 0 H ARG A 24 5.544 2.820 -1.201 1.00 0.18 H new ATOM 0 HA ARG A 24 8.214 2.594 -2.182 1.00 0.21 H new ATOM 0 HB2 ARG A 24 6.912 4.593 -0.300 1.00 0.26 H new ATOM 0 HB3 ARG A 24 8.512 4.771 -0.993 1.00 0.26 H new ATOM 0 HG2 ARG A 24 7.534 4.802 -3.266 1.00 0.33 H new ATOM 0 HG3 ARG A 24 5.932 4.592 -2.588 1.00 0.33 H new ATOM 0 HD2 ARG A 24 6.261 6.727 -1.283 1.00 0.85 H new ATOM 0 HD3 ARG A 24 7.793 6.949 -2.104 1.00 0.85 H new ATOM 0 HE ARG A 24 6.088 6.665 -4.222 1.00 1.65 H new ATOM 0 HH11 ARG A 24 6.015 8.649 -1.300 1.00 2.86 H new ATOM 0 HH12 ARG A 24 5.058 9.928 -2.055 1.00 2.86 H new ATOM 0 HH21 ARG A 24 4.863 8.322 -5.180 1.00 3.52 H new ATOM 0 HH22 ARG A 24 4.411 9.744 -4.234 1.00 3.52 H new ATOM 363 N ILE A 25 7.588 2.167 1.051 1.00 0.16 N ATOM 364 CA ILE A 25 8.186 1.656 2.281 1.00 0.21 C ATOM 365 C ILE A 25 8.675 0.213 2.096 1.00 0.25 C ATOM 366 O ILE A 25 9.405 -0.320 2.934 1.00 0.35 O ATOM 367 CB ILE A 25 7.241 1.724 3.512 1.00 0.25 C ATOM 368 CG1 ILE A 25 6.183 0.619 3.464 1.00 0.26 C ATOM 369 CG2 ILE A 25 6.587 3.093 3.614 1.00 0.29 C ATOM 370 CD1 ILE A 25 5.362 0.497 4.731 1.00 0.32 C ATOM 0 H ILE A 25 6.594 2.387 1.113 1.00 0.16 H new ATOM 0 HA ILE A 25 9.029 2.315 2.487 1.00 0.21 H new ATOM 0 HB ILE A 25 7.846 1.565 4.405 1.00 0.25 H new ATOM 0 HG12 ILE A 25 5.513 0.808 2.626 1.00 0.26 H new ATOM 0 HG13 ILE A 25 6.676 -0.334 3.269 1.00 0.26 H new ATOM 0 HG21 ILE A 25 5.929 3.118 4.483 1.00 0.29 H new ATOM 0 HG22 ILE A 25 7.357 3.857 3.719 1.00 0.29 H new ATOM 0 HG23 ILE A 25 6.005 3.286 2.713 1.00 0.29 H new ATOM 0 HD11 ILE A 25 4.635 -0.307 4.618 1.00 0.32 H new ATOM 0 HD12 ILE A 25 6.020 0.276 5.571 1.00 0.32 H new ATOM 0 HD13 ILE A 25 4.839 1.435 4.917 1.00 0.32 H new ATOM 382 N HIS A 26 8.259 -0.422 1.001 1.00 0.25 N ATOM 383 CA HIS A 26 8.739 -1.760 0.657 1.00 0.34 C ATOM 384 C HIS A 26 10.017 -1.677 -0.172 1.00 0.49 C ATOM 385 O HIS A 26 10.775 -2.642 -0.264 1.00 0.65 O ATOM 386 CB HIS A 26 7.681 -2.548 -0.122 1.00 0.34 C ATOM 387 CG HIS A 26 6.476 -2.917 0.684 1.00 0.30 C ATOM 388 ND1 HIS A 26 6.522 -3.714 1.813 1.00 0.32 N ATOM 389 CD2 HIS A 26 5.171 -2.578 0.516 1.00 0.35 C ATOM 390 CE1 HIS A 26 5.273 -3.830 2.280 1.00 0.36 C ATOM 391 NE2 HIS A 26 4.422 -3.160 1.537 1.00 0.40 N ATOM 0 H HIS A 26 7.591 -0.032 0.337 1.00 0.25 H new ATOM 0 HA HIS A 26 8.946 -2.281 1.592 1.00 0.34 H new ATOM 0 HB2 HIS A 26 7.363 -1.957 -0.981 1.00 0.34 H new ATOM 0 HB3 HIS A 26 8.136 -3.458 -0.512 1.00 0.34 H new ATOM 0 HD2 HIS A 26 4.779 -1.960 -0.278 1.00 0.35 H new ATOM 0 HE1 HIS A 26 5.000 -4.401 3.155 1.00 0.36 H new ATOM 0 HE2 HIS A 26 3.415 -3.081 1.679 1.00 0.40 H new