USER MOD reduce.3.24.130724 H: found=0, std=0, add=165, rem=0, adj=7 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 -93:sc= -3.81! USER MOD Set 1.2: A 9 CYS SG : rot -120:sc= 0.37 USER MOD Set 1.3: A 22 HIS : no HE2:sc= -4.98! C(o=-8.9!,f=-16!) USER MOD Set 1.4: A 26 HIS : no HD1:sc= -0.522 K(o=-8.9,f=-20!) 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+ 175:sc= 0 (180deg=-0.0139) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 SER OG : rot 103:sc= -1.35 USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=-0.27) USER MOD ----------------------------------------------------------------- ATOM 59 N TYR A 4 -7.434 0.703 -3.266 1.00 0.65 N ATOM 60 CA TYR A 4 -6.161 0.212 -3.763 1.00 0.52 C ATOM 61 C TYR A 4 -5.621 -0.871 -2.846 1.00 0.49 C ATOM 62 O TYR A 4 -5.902 -0.877 -1.647 1.00 0.78 O ATOM 63 CB TYR A 4 -5.147 1.347 -3.880 1.00 0.71 C ATOM 64 CG TYR A 4 -5.506 2.367 -4.930 1.00 0.99 C ATOM 65 CD1 TYR A 4 -5.530 2.016 -6.271 1.00 1.14 C ATOM 66 CD2 TYR A 4 -5.811 3.677 -4.589 1.00 1.32 C ATOM 67 CE1 TYR A 4 -5.848 2.937 -7.244 1.00 1.50 C ATOM 68 CE2 TYR A 4 -6.133 4.606 -5.557 1.00 1.64 C ATOM 69 CZ TYR A 4 -6.151 4.233 -6.883 1.00 1.70 C ATOM 70 OH TYR A 4 -6.463 5.160 -7.851 1.00 2.08 O ATOM 0 HA TYR A 4 -6.324 -0.208 -4.755 1.00 0.52 H new ATOM 0 HB2 TYR A 4 -5.059 1.846 -2.915 1.00 0.71 H new ATOM 0 HB3 TYR A 4 -4.168 0.927 -4.112 1.00 0.71 H new ATOM 0 HD1 TYR A 4 -5.295 1.002 -6.558 1.00 1.14 H new ATOM 0 HD2 TYR A 4 -5.796 3.974 -3.551 1.00 1.32 H new ATOM 0 HE1 TYR A 4 -5.860 2.646 -8.284 1.00 1.50 H new ATOM 0 HE2 TYR A 4 -6.370 5.622 -5.276 1.00 1.64 H new ATOM 0 HH TYR A 4 -6.652 6.024 -7.428 1.00 2.08 H new ATOM 80 N ALA A 5 -4.846 -1.785 -3.401 1.00 0.32 N ATOM 81 CA ALA A 5 -4.314 -2.882 -2.617 1.00 0.28 C ATOM 82 C ALA A 5 -2.832 -3.090 -2.878 1.00 0.24 C ATOM 83 O ALA A 5 -2.378 -3.078 -4.022 1.00 0.35 O ATOM 84 CB ALA A 5 -5.087 -4.161 -2.905 1.00 0.33 C ATOM 0 H ALA A 5 -4.573 -1.789 -4.384 1.00 0.32 H new ATOM 0 HA ALA A 5 -4.431 -2.625 -1.564 1.00 0.28 H new ATOM 0 HB1 ALA A 5 -4.676 -4.976 -2.309 1.00 0.33 H new ATOM 0 HB2 ALA A 5 -6.137 -4.017 -2.649 1.00 0.33 H new ATOM 0 HB3 ALA A 5 -5.002 -4.407 -3.964 1.00 0.33 H new ATOM 90 N CYS A 6 -2.085 -3.254 -1.804 1.00 0.18 N ATOM 91 CA CYS A 6 -0.680 -3.584 -1.888 1.00 0.19 C ATOM 92 C CYS A 6 -0.533 -5.100 -1.932 1.00 0.20 C ATOM 93 O CYS A 6 -0.721 -5.780 -0.917 1.00 0.24 O ATOM 94 CB CYS A 6 0.059 -3.016 -0.686 1.00 0.22 C ATOM 95 SG CYS A 6 1.849 -3.169 -0.786 1.00 0.37 S ATOM 0 H CYS A 6 -2.436 -3.162 -0.851 1.00 0.18 H new ATOM 0 HA CYS A 6 -0.251 -3.151 -2.791 1.00 0.19 H new ATOM 0 HB2 CYS A 6 -0.200 -1.963 -0.578 1.00 0.22 H new ATOM 0 HB3 CYS A 6 -0.289 -3.523 0.214 1.00 0.22 H new ATOM 0 HG CYS A 6 2.224 -4.266 -0.198 1.00 0.37 H new ATOM 100 N ASP A 7 -0.221 -5.624 -3.107 1.00 0.36 N ATOM 101 CA ASP A 7 -0.171 -7.068 -3.315 1.00 0.49 C ATOM 102 C ASP A 7 1.055 -7.680 -2.635 1.00 0.48 C ATOM 103 O ASP A 7 1.916 -6.953 -2.133 1.00 0.45 O ATOM 104 CB ASP A 7 -0.175 -7.388 -4.813 1.00 0.69 C ATOM 105 CG ASP A 7 -0.517 -8.837 -5.089 1.00 1.30 C ATOM 106 OD1 ASP A 7 0.367 -9.588 -5.550 1.00 1.65 O ATOM 107 OD2 ASP A 7 -1.674 -9.236 -4.826 1.00 2.05 O ATOM 0 H ASP A 7 0.002 -5.072 -3.935 1.00 0.36 H new ATOM 0 HA ASP A 7 -1.058 -7.509 -2.861 1.00 0.49 H new ATOM 0 HB2 ASP A 7 -0.895 -6.744 -5.318 1.00 0.69 H new ATOM 0 HB3 ASP A 7 0.805 -7.162 -5.233 1.00 0.69 H new ATOM 112 N SER A 8 1.093 -9.018 -2.589 1.00 0.58 N ATOM 113 CA SER A 8 2.177 -9.784 -1.964 1.00 0.64 C ATOM 114 C SER A 8 2.049 -9.798 -0.440 1.00 0.68 C ATOM 115 O SER A 8 2.156 -10.852 0.191 1.00 1.11 O ATOM 116 CB SER A 8 3.553 -9.259 -2.394 1.00 0.69 C ATOM 117 OG SER A 8 3.717 -9.349 -3.802 1.00 1.41 O ATOM 0 H SER A 8 0.362 -9.606 -2.990 1.00 0.58 H new ATOM 0 HA SER A 8 2.088 -10.813 -2.313 1.00 0.64 H new ATOM 0 HB2 SER A 8 3.665 -8.222 -2.077 1.00 0.69 H new ATOM 0 HB3 SER A 8 4.336 -9.831 -1.896 1.00 0.69 H new ATOM 0 HG SER A 8 4.601 -9.007 -4.051 1.00 1.41 H new ATOM 123 N CYS A 9 1.826 -8.636 0.151 1.00 0.36 N ATOM 124 CA CYS A 9 1.620 -8.538 1.589 1.00 0.38 C ATOM 125 C CYS A 9 0.130 -8.529 1.922 1.00 0.37 C ATOM 126 O CYS A 9 -0.289 -8.971 2.992 1.00 0.49 O ATOM 127 CB CYS A 9 2.305 -7.281 2.115 1.00 0.39 C ATOM 128 SG CYS A 9 3.005 -6.277 0.797 1.00 0.72 S ATOM 0 H CYS A 9 1.783 -7.745 -0.343 1.00 0.36 H new ATOM 0 HA CYS A 9 2.060 -9.409 2.074 1.00 0.38 H new ATOM 0 HB2 CYS A 9 1.585 -6.687 2.677 1.00 0.39 H new ATOM 0 HB3 CYS A 9 3.095 -7.565 2.810 1.00 0.39 H new ATOM 0 HG CYS A 9 4.287 -6.160 0.975 1.00 0.72 H new ATOM 133 N GLY A 10 -0.668 -8.035 0.977 1.00 0.32 N ATOM 134 CA GLY A 10 -2.108 -8.041 1.134 1.00 0.34 C ATOM 135 C GLY A 10 -2.613 -6.845 1.915 1.00 0.34 C ATOM 136 O GLY A 10 -3.475 -6.984 2.781 1.00 0.62 O ATOM 0 H GLY A 10 -0.337 -7.629 0.102 1.00 0.32 H new ATOM 0 HA2 GLY A 10 -2.577 -8.052 0.150 1.00 0.34 H new ATOM 0 HA3 GLY A 10 -2.411 -8.957 1.642 1.00 0.34 H new ATOM 140 N ASP A 11 -2.092 -5.667 1.597 1.00 0.17 N ATOM 141 CA ASP A 11 -2.436 -4.455 2.335 1.00 0.23 C ATOM 142 C ASP A 11 -3.499 -3.656 1.585 1.00 0.26 C ATOM 143 O ASP A 11 -3.196 -2.967 0.613 1.00 0.47 O ATOM 144 CB ASP A 11 -1.190 -3.582 2.552 1.00 0.33 C ATOM 145 CG ASP A 11 0.019 -4.372 3.016 1.00 0.78 C ATOM 146 OD1 ASP A 11 0.056 -4.771 4.197 1.00 0.83 O ATOM 147 OD2 ASP A 11 0.953 -4.575 2.194 1.00 1.24 O ATOM 0 H ASP A 11 -1.430 -5.523 0.834 1.00 0.17 H new ATOM 0 HA ASP A 11 -2.833 -4.752 3.306 1.00 0.23 H new ATOM 0 HB2 ASP A 11 -0.946 -3.070 1.621 1.00 0.33 H new ATOM 0 HB3 ASP A 11 -1.418 -2.812 3.289 1.00 0.33 H new ATOM 152 N LYS A 12 -4.747 -3.757 2.027 1.00 0.30 N ATOM 153 CA LYS A 12 -5.847 -3.051 1.374 1.00 0.35 C ATOM 154 C LYS A 12 -6.036 -1.656 1.971 1.00 0.28 C ATOM 155 O LYS A 12 -6.461 -1.513 3.121 1.00 0.34 O ATOM 156 CB LYS A 12 -7.159 -3.838 1.493 1.00 0.52 C ATOM 157 CG LYS A 12 -7.225 -5.120 0.666 1.00 0.84 C ATOM 158 CD LYS A 12 -6.342 -6.222 1.234 1.00 1.06 C ATOM 159 CE LYS A 12 -6.626 -7.563 0.577 1.00 1.53 C ATOM 160 NZ LYS A 12 -6.349 -7.546 -0.879 1.00 2.22 N ATOM 0 H LYS A 12 -5.024 -4.319 2.832 1.00 0.30 H new ATOM 0 HA LYS A 12 -5.587 -2.955 0.320 1.00 0.35 H new ATOM 0 HB2 LYS A 12 -7.318 -4.092 2.541 1.00 0.52 H new ATOM 0 HB3 LYS A 12 -7.982 -3.189 1.194 1.00 0.52 H new ATOM 0 HG2 LYS A 12 -8.257 -5.470 0.624 1.00 0.84 H new ATOM 0 HG3 LYS A 12 -6.920 -4.905 -0.358 1.00 0.84 H new ATOM 0 HD2 LYS A 12 -5.294 -5.960 1.089 1.00 1.06 H new ATOM 0 HD3 LYS A 12 -6.505 -6.301 2.309 1.00 1.06 H new ATOM 0 HE2 LYS A 12 -6.018 -8.333 1.051 1.00 1.53 H new ATOM 0 HE3 LYS A 12 -7.669 -7.833 0.743 1.00 1.53 H new ATOM 0 HZ1 LYS A 12 -6.476 -8.502 -1.268 1.00 2.22 H new ATOM 0 HZ2 LYS A 12 -7.006 -6.891 -1.350 1.00 2.22 H new ATOM 0 HZ3 LYS A 12 -5.371 -7.233 -1.043 1.00 2.22 H new ATOM 174 N PHE A 13 -5.712 -0.637 1.184 1.00 0.25 N ATOM 175 CA PHE A 13 -5.869 0.751 1.606 1.00 0.25 C ATOM 176 C PHE A 13 -7.114 1.377 0.988 1.00 0.26 C ATOM 177 O PHE A 13 -7.582 0.959 -0.075 1.00 0.41 O ATOM 178 CB PHE A 13 -4.632 1.578 1.233 1.00 0.32 C ATOM 179 CG PHE A 13 -3.422 1.253 2.055 1.00 0.34 C ATOM 180 CD1 PHE A 13 -3.058 2.059 3.121 1.00 0.48 C ATOM 181 CD2 PHE A 13 -2.650 0.145 1.765 1.00 0.37 C ATOM 182 CE1 PHE A 13 -1.944 1.763 3.881 1.00 0.53 C ATOM 183 CE2 PHE A 13 -1.537 -0.156 2.519 1.00 0.42 C ATOM 184 CZ PHE A 13 -1.182 0.653 3.580 1.00 0.44 C ATOM 0 H PHE A 13 -5.336 -0.747 0.242 1.00 0.25 H new ATOM 0 HA PHE A 13 -5.981 0.753 2.690 1.00 0.25 H new ATOM 0 HB2 PHE A 13 -4.400 1.415 0.180 1.00 0.32 H new ATOM 0 HB3 PHE A 13 -4.865 2.637 1.348 1.00 0.32 H new ATOM 0 HD1 PHE A 13 -3.652 2.929 3.360 1.00 0.48 H new ATOM 0 HD2 PHE A 13 -2.922 -0.493 0.937 1.00 0.37 H new ATOM 0 HE1 PHE A 13 -1.670 2.399 4.710 1.00 0.53 H new ATOM 0 HE2 PHE A 13 -0.942 -1.025 2.280 1.00 0.42 H new ATOM 0 HZ PHE A 13 -0.310 0.418 4.173 1.00 0.44 H new ATOM 194 N LEU A 14 -7.644 2.383 1.664 1.00 0.28 N ATOM 195 CA LEU A 14 -8.813 3.106 1.182 1.00 0.37 C ATOM 196 C LEU A 14 -8.374 4.441 0.595 1.00 0.33 C ATOM 197 O LEU A 14 -9.183 5.226 0.097 1.00 0.52 O ATOM 198 CB LEU A 14 -9.804 3.330 2.331 1.00 0.57 C ATOM 199 CG LEU A 14 -10.157 2.076 3.138 1.00 1.15 C ATOM 200 CD1 LEU A 14 -11.126 2.417 4.257 1.00 1.91 C ATOM 201 CD2 LEU A 14 -10.742 1.001 2.236 1.00 1.81 C ATOM 0 H LEU A 14 -7.281 2.721 2.555 1.00 0.28 H new ATOM 0 HA LEU A 14 -9.308 2.520 0.408 1.00 0.37 H new ATOM 0 HB2 LEU A 14 -9.388 4.075 3.009 1.00 0.57 H new ATOM 0 HB3 LEU A 14 -10.723 3.750 1.921 1.00 0.57 H new ATOM 0 HG LEU A 14 -9.240 1.688 3.581 1.00 1.15 H new ATOM 0 HD11 LEU A 14 -11.365 1.514 4.819 1.00 1.91 H new ATOM 0 HD12 LEU A 14 -10.669 3.149 4.923 1.00 1.91 H new ATOM 0 HD13 LEU A 14 -12.040 2.833 3.833 1.00 1.91 H new ATOM 0 HD21 LEU A 14 -10.985 0.120 2.830 1.00 1.81 H new ATOM 0 HD22 LEU A 14 -11.647 1.378 1.760 1.00 1.81 H new ATOM 0 HD23 LEU A 14 -10.014 0.733 1.470 1.00 1.81 H new ATOM 213 N ASP A 15 -7.070 4.668 0.645 1.00 0.32 N ATOM 214 CA ASP A 15 -6.468 5.914 0.198 1.00 0.36 C ATOM 215 C ASP A 15 -5.319 5.609 -0.762 1.00 0.23 C ATOM 216 O ASP A 15 -4.726 4.532 -0.702 1.00 0.25 O ATOM 217 CB ASP A 15 -5.979 6.694 1.422 1.00 0.58 C ATOM 218 CG ASP A 15 -5.168 7.918 1.067 1.00 1.13 C ATOM 219 OD1 ASP A 15 -5.778 8.930 0.674 1.00 1.54 O ATOM 220 OD2 ASP A 15 -3.926 7.875 1.180 1.00 2.03 O ATOM 0 H ASP A 15 -6.396 3.989 0.999 1.00 0.32 H new ATOM 0 HA ASP A 15 -7.199 6.523 -0.334 1.00 0.36 H new ATOM 0 HB2 ASP A 15 -6.840 6.998 2.018 1.00 0.58 H new ATOM 0 HB3 ASP A 15 -5.375 6.035 2.046 1.00 0.58 H new ATOM 225 N ALA A 16 -5.006 6.556 -1.643 1.00 0.25 N ATOM 226 CA ALA A 16 -4.057 6.312 -2.720 1.00 0.28 C ATOM 227 C ALA A 16 -2.672 6.707 -2.269 1.00 0.21 C ATOM 228 O ALA A 16 -1.700 5.973 -2.440 1.00 0.23 O ATOM 229 CB ALA A 16 -4.451 7.094 -3.964 1.00 0.45 C ATOM 0 H ALA A 16 -5.397 7.498 -1.630 1.00 0.25 H new ATOM 0 HA ALA A 16 -4.065 5.251 -2.968 1.00 0.28 H new ATOM 0 HB1 ALA A 16 -3.731 6.900 -4.759 1.00 0.45 H new ATOM 0 HB2 ALA A 16 -5.444 6.783 -4.290 1.00 0.45 H new ATOM 0 HB3 ALA A 16 -4.461 8.160 -3.736 1.00 0.45 H new ATOM 235 N ASN A 17 -2.621 7.884 -1.680 1.00 0.22 N ATOM 236 CA ASN A 17 -1.405 8.452 -1.134 1.00 0.28 C ATOM 237 C ASN A 17 -0.710 7.474 -0.188 1.00 0.24 C ATOM 238 O ASN A 17 0.490 7.225 -0.306 1.00 0.28 O ATOM 239 CB ASN A 17 -1.780 9.738 -0.407 1.00 0.39 C ATOM 240 CG ASN A 17 -0.614 10.372 0.329 1.00 0.59 C ATOM 241 OD1 ASN A 17 0.187 11.100 -0.261 1.00 1.06 O ATOM 242 ND2 ASN A 17 -0.527 10.129 1.627 1.00 1.45 N ATOM 0 H ASN A 17 -3.438 8.484 -1.565 1.00 0.22 H new ATOM 0 HA ASN A 17 -0.700 8.663 -1.938 1.00 0.28 H new ATOM 0 HB2 ASN A 17 -2.177 10.452 -1.128 1.00 0.39 H new ATOM 0 HB3 ASN A 17 -2.578 9.526 0.305 1.00 0.39 H new ATOM 0 HD21 ASN A 17 0.223 10.550 2.176 1.00 1.45 H new ATOM 0 HD22 ASN A 17 -1.210 9.521 2.079 1.00 1.45 H new ATOM 249 N SER A 18 -1.480 6.913 0.735 1.00 0.20 N ATOM 250 CA SER A 18 -0.958 5.949 1.695 1.00 0.20 C ATOM 251 C SER A 18 -0.528 4.667 0.997 1.00 0.17 C ATOM 252 O SER A 18 0.544 4.138 1.271 1.00 0.24 O ATOM 253 CB SER A 18 -2.014 5.646 2.763 1.00 0.26 C ATOM 254 OG SER A 18 -3.286 5.436 2.174 1.00 1.05 O ATOM 0 H SER A 18 -2.475 7.111 0.839 1.00 0.20 H new ATOM 0 HA SER A 18 -0.082 6.383 2.177 1.00 0.20 H new ATOM 0 HB2 SER A 18 -1.721 4.762 3.329 1.00 0.26 H new ATOM 0 HB3 SER A 18 -2.069 6.473 3.470 1.00 0.26 H new ATOM 0 HG SER A 18 -3.479 4.476 2.146 1.00 1.05 H new ATOM 260 N LEU A 19 -1.358 4.191 0.080 1.00 0.15 N ATOM 261 CA LEU A 19 -1.078 2.961 -0.650 1.00 0.16 C ATOM 262 C LEU A 19 0.245 3.067 -1.399 1.00 0.13 C ATOM 263 O LEU A 19 1.162 2.287 -1.159 1.00 0.13 O ATOM 264 CB LEU A 19 -2.225 2.661 -1.624 1.00 0.25 C ATOM 265 CG LEU A 19 -2.144 1.332 -2.399 1.00 0.24 C ATOM 266 CD1 LEU A 19 -1.273 1.449 -3.639 1.00 0.78 C ATOM 267 CD2 LEU A 19 -1.638 0.211 -1.507 1.00 0.87 C ATOM 0 H LEU A 19 -2.236 4.641 -0.178 1.00 0.15 H new ATOM 0 HA LEU A 19 -0.996 2.141 0.064 1.00 0.16 H new ATOM 0 HB2 LEU A 19 -3.159 2.671 -1.063 1.00 0.25 H new ATOM 0 HB3 LEU A 19 -2.279 3.474 -2.348 1.00 0.25 H new ATOM 0 HG LEU A 19 -3.156 1.093 -2.724 1.00 0.24 H new ATOM 0 HD11 LEU A 19 -1.244 0.489 -4.155 1.00 0.78 H new ATOM 0 HD12 LEU A 19 -1.687 2.206 -4.304 1.00 0.78 H new ATOM 0 HD13 LEU A 19 -0.262 1.735 -3.348 1.00 0.78 H new ATOM 0 HD21 LEU A 19 -1.590 -0.716 -2.079 1.00 0.87 H new ATOM 0 HD22 LEU A 19 -0.643 0.461 -1.137 1.00 0.87 H new ATOM 0 HD23 LEU A 19 -2.317 0.083 -0.664 1.00 0.87 H new ATOM 279 N ALA A 20 0.328 4.031 -2.304 1.00 0.17 N ATOM 280 CA ALA A 20 1.522 4.226 -3.122 1.00 0.20 C ATOM 281 C ALA A 20 2.768 4.467 -2.275 1.00 0.17 C ATOM 282 O ALA A 20 3.843 3.970 -2.604 1.00 0.20 O ATOM 283 CB ALA A 20 1.313 5.375 -4.096 1.00 0.26 C ATOM 0 H ALA A 20 -0.422 4.696 -2.493 1.00 0.17 H new ATOM 0 HA ALA A 20 1.685 3.305 -3.682 1.00 0.20 H new ATOM 0 HB1 ALA A 20 2.211 5.509 -4.699 1.00 0.26 H new ATOM 0 HB2 ALA A 20 0.468 5.151 -4.748 1.00 0.26 H new ATOM 0 HB3 ALA A 20 1.109 6.290 -3.540 1.00 0.26 H new ATOM 289 N GLN A 21 2.641 5.211 -1.179 1.00 0.16 N ATOM 290 CA GLN A 21 3.795 5.446 -0.320 1.00 0.18 C ATOM 291 C GLN A 21 4.115 4.184 0.472 1.00 0.13 C ATOM 292 O GLN A 21 5.239 3.993 0.921 1.00 0.15 O ATOM 293 CB GLN A 21 3.583 6.630 0.630 1.00 0.25 C ATOM 294 CG GLN A 21 2.808 6.287 1.890 1.00 0.27 C ATOM 295 CD GLN A 21 2.843 7.407 2.913 1.00 0.60 C ATOM 296 OE1 GLN A 21 2.931 8.586 2.565 1.00 1.29 O ATOM 297 NE2 GLN A 21 2.788 7.049 4.187 1.00 1.31 N ATOM 0 H GLN A 21 1.774 5.651 -0.871 1.00 0.16 H new ATOM 0 HA GLN A 21 4.637 5.700 -0.964 1.00 0.18 H new ATOM 0 HB2 GLN A 21 4.556 7.032 0.914 1.00 0.25 H new ATOM 0 HB3 GLN A 21 3.055 7.420 0.096 1.00 0.25 H new ATOM 0 HG2 GLN A 21 1.772 6.070 1.629 1.00 0.27 H new ATOM 0 HG3 GLN A 21 3.222 5.381 2.333 1.00 0.27 H new ATOM 0 HE21 GLN A 21 2.715 6.063 4.437 1.00 1.31 H new ATOM 0 HE22 GLN A 21 2.818 7.760 4.918 1.00 1.31 H new ATOM 306 N HIS A 22 3.119 3.325 0.628 1.00 0.10 N ATOM 307 CA HIS A 22 3.299 2.046 1.294 1.00 0.10 C ATOM 308 C HIS A 22 4.081 1.094 0.392 1.00 0.10 C ATOM 309 O HIS A 22 4.975 0.391 0.845 1.00 0.12 O ATOM 310 CB HIS A 22 1.941 1.448 1.677 1.00 0.12 C ATOM 311 CG HIS A 22 2.016 0.034 2.143 1.00 0.15 C ATOM 312 ND1 HIS A 22 2.269 -0.339 3.440 1.00 0.18 N ATOM 313 CD2 HIS A 22 1.891 -1.112 1.438 1.00 0.18 C ATOM 314 CE1 HIS A 22 2.299 -1.672 3.485 1.00 0.21 C ATOM 315 NE2 HIS A 22 2.072 -2.196 2.289 1.00 0.21 N ATOM 0 H HIS A 22 2.169 3.494 0.298 1.00 0.10 H new ATOM 0 HA HIS A 22 3.870 2.199 2.210 1.00 0.10 H new ATOM 0 HB2 HIS A 22 1.495 2.057 2.464 1.00 0.12 H new ATOM 0 HB3 HIS A 22 1.275 1.502 0.816 1.00 0.12 H new ATOM 0 HD1 HIS A 22 2.409 0.292 4.229 1.00 0.18 H new ATOM 0 HD2 HIS A 22 1.683 -1.176 0.380 1.00 0.18 H new ATOM 0 HE1 HIS A 22 2.484 -2.249 4.379 1.00 0.21 H new ATOM 323 N VAL A 23 3.761 1.075 -0.890 1.00 0.13 N ATOM 324 CA VAL A 23 4.539 0.276 -1.830 1.00 0.18 C ATOM 325 C VAL A 23 5.946 0.854 -1.949 1.00 0.19 C ATOM 326 O VAL A 23 6.878 0.177 -2.380 1.00 0.23 O ATOM 327 CB VAL A 23 3.895 0.162 -3.230 1.00 0.23 C ATOM 328 CG1 VAL A 23 3.446 -1.262 -3.490 1.00 0.30 C ATOM 329 CG2 VAL A 23 2.715 1.091 -3.381 1.00 0.21 C ATOM 0 H VAL A 23 2.984 1.592 -1.302 1.00 0.13 H new ATOM 0 HA VAL A 23 4.572 -0.736 -1.427 1.00 0.18 H new ATOM 0 HB VAL A 23 4.654 0.449 -3.958 1.00 0.23 H new ATOM 0 HG11 VAL A 23 2.994 -1.326 -4.480 1.00 0.30 H new ATOM 0 HG12 VAL A 23 4.306 -1.930 -3.440 1.00 0.30 H new ATOM 0 HG13 VAL A 23 2.714 -1.556 -2.738 1.00 0.30 H new ATOM 0 HG21 VAL A 23 2.290 0.981 -4.379 1.00 0.21 H new ATOM 0 HG22 VAL A 23 1.959 0.843 -2.636 1.00 0.21 H new ATOM 0 HG23 VAL A 23 3.042 2.121 -3.238 1.00 0.21 H new ATOM 339 N ARG A 24 6.084 2.113 -1.543 1.00 0.18 N ATOM 340 CA ARG A 24 7.387 2.746 -1.433 1.00 0.21 C ATOM 341 C ARG A 24 8.119 2.263 -0.191 1.00 0.18 C ATOM 342 O ARG A 24 9.313 1.971 -0.255 1.00 0.22 O ATOM 343 CB ARG A 24 7.263 4.263 -1.360 1.00 0.26 C ATOM 344 CG ARG A 24 6.792 4.920 -2.654 1.00 0.33 C ATOM 345 CD ARG A 24 6.651 6.428 -2.494 1.00 0.85 C ATOM 346 NE ARG A 24 7.740 6.993 -1.703 1.00 1.65 N ATOM 347 CZ ARG A 24 7.609 8.053 -0.909 1.00 2.54 C ATOM 348 NH1 ARG A 24 6.484 8.760 -0.912 1.00 2.86 N ATOM 349 NH2 ARG A 24 8.613 8.430 -0.134 1.00 3.52 N ATOM 0 H ARG A 24 5.302 2.715 -1.284 1.00 0.18 H new ATOM 0 HA ARG A 24 7.949 2.472 -2.326 1.00 0.21 H new ATOM 0 HB2 ARG A 24 6.567 4.520 -0.562 1.00 0.26 H new ATOM 0 HB3 ARG A 24 8.231 4.682 -1.086 1.00 0.26 H new ATOM 0 HG2 ARG A 24 7.501 4.702 -3.453 1.00 0.33 H new ATOM 0 HG3 ARG A 24 5.834 4.493 -2.952 1.00 0.33 H new ATOM 0 HD2 ARG A 24 6.634 6.898 -3.477 1.00 0.85 H new ATOM 0 HD3 ARG A 24 5.698 6.655 -2.016 1.00 0.85 H new ATOM 0 HE ARG A 24 8.656 6.549 -1.762 1.00 1.65 H new ATOM 0 HH11 ARG A 24 5.714 8.491 -1.525 1.00 2.86 H new ATOM 0 HH12 ARG A 24 6.390 9.571 -0.301 1.00 2.86 H new ATOM 0 HH21 ARG A 24 9.489 7.908 -0.144 1.00 3.52 H new ATOM 0 HH22 ARG A 24 8.511 9.243 0.474 1.00 3.52 H new ATOM 363 N ILE A 25 7.415 2.189 0.948 1.00 0.16 N ATOM 364 CA ILE A 25 8.066 1.782 2.193 1.00 0.21 C ATOM 365 C ILE A 25 8.695 0.394 2.055 1.00 0.25 C ATOM 366 O ILE A 25 9.642 0.055 2.766 1.00 0.35 O ATOM 367 CB ILE A 25 7.130 1.790 3.437 1.00 0.25 C ATOM 368 CG1 ILE A 25 6.121 0.637 3.393 1.00 0.26 C ATOM 369 CG2 ILE A 25 6.414 3.127 3.564 1.00 0.29 C ATOM 370 CD1 ILE A 25 5.356 0.442 4.683 1.00 0.32 C ATOM 0 H ILE A 25 6.421 2.400 1.030 1.00 0.16 H new ATOM 0 HA ILE A 25 8.834 2.536 2.365 1.00 0.21 H new ATOM 0 HB ILE A 25 7.755 1.647 4.319 1.00 0.25 H new ATOM 0 HG12 ILE A 25 5.412 0.819 2.585 1.00 0.26 H new ATOM 0 HG13 ILE A 25 6.649 -0.286 3.152 1.00 0.26 H new ATOM 0 HG21 ILE A 25 5.765 3.111 4.440 1.00 0.29 H new ATOM 0 HG22 ILE A 25 7.149 3.925 3.672 1.00 0.29 H new ATOM 0 HG23 ILE A 25 5.814 3.305 2.671 1.00 0.29 H new ATOM 0 HD11 ILE A 25 4.663 -0.392 4.572 1.00 0.32 H new ATOM 0 HD12 ILE A 25 6.055 0.228 5.492 1.00 0.32 H new ATOM 0 HD13 ILE A 25 4.798 1.349 4.916 1.00 0.32 H new ATOM 382 N HIS A 26 8.173 -0.392 1.115 1.00 0.25 N ATOM 383 CA HIS A 26 8.662 -1.744 0.874 1.00 0.34 C ATOM 384 C HIS A 26 10.031 -1.749 0.203 1.00 0.49 C ATOM 385 O HIS A 26 10.795 -2.700 0.357 1.00 0.65 O ATOM 386 CB HIS A 26 7.665 -2.536 0.027 1.00 0.34 C ATOM 387 CG HIS A 26 6.452 -2.958 0.790 1.00 0.30 C ATOM 388 ND1 HIS A 26 6.498 -3.785 1.891 1.00 0.32 N ATOM 389 CD2 HIS A 26 5.146 -2.629 0.617 1.00 0.35 C ATOM 390 CE1 HIS A 26 5.248 -3.933 2.345 1.00 0.36 C ATOM 391 NE2 HIS A 26 4.396 -3.252 1.612 1.00 0.40 N ATOM 0 H HIS A 26 7.406 -0.111 0.505 1.00 0.25 H new ATOM 0 HA HIS A 26 8.767 -2.222 1.848 1.00 0.34 H new ATOM 0 HB2 HIS A 26 7.358 -1.929 -0.825 1.00 0.34 H new ATOM 0 HB3 HIS A 26 8.160 -3.420 -0.374 1.00 0.34 H new ATOM 0 HD2 HIS A 26 4.754 -1.991 -0.162 1.00 0.35 H new ATOM 0 HE1 HIS A 26 4.975 -4.533 3.201 1.00 0.36 H new ATOM 0 HE2 HIS A 26 3.387 -3.192 1.745 1.00 0.40 H new