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 170:sc= 0.172 USER MOD Set 1.2: A 9 CYS SG : rot -89:sc= 0.321 USER MOD Set 1.3: A 22 HIS : no HE2:sc= -1.32 K(o=-0.31,f=-9.6!) USER MOD Set 1.4: A 26 HIS : no HD1:sc= 0.512 K(o=-0.31,f=-9.4!) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 6:sc= 1.02 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=-0.024) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=-0.29) USER MOD ----------------------------------------------------------------- ATOM 59 N TYR A 4 -7.947 0.383 -2.688 1.00 0.65 N ATOM 60 CA TYR A 4 -6.580 0.104 -3.110 1.00 0.52 C ATOM 61 C TYR A 4 -5.984 -1.038 -2.301 1.00 0.49 C ATOM 62 O TYR A 4 -6.357 -1.254 -1.150 1.00 0.78 O ATOM 63 CB TYR A 4 -5.719 1.357 -2.966 1.00 0.71 C ATOM 64 CG TYR A 4 -6.177 2.488 -3.848 1.00 0.99 C ATOM 65 CD1 TYR A 4 -5.923 2.464 -5.209 1.00 1.14 C ATOM 66 CD2 TYR A 4 -6.865 3.575 -3.326 1.00 1.32 C ATOM 67 CE1 TYR A 4 -6.339 3.488 -6.029 1.00 1.50 C ATOM 68 CE2 TYR A 4 -7.286 4.607 -4.141 1.00 1.64 C ATOM 69 CZ TYR A 4 -7.021 4.560 -5.493 1.00 1.70 C ATOM 70 OH TYR A 4 -7.436 5.587 -6.313 1.00 2.08 O ATOM 0 HA TYR A 4 -6.600 -0.195 -4.158 1.00 0.52 H new ATOM 0 HB2 TYR A 4 -5.734 1.685 -1.927 1.00 0.71 H new ATOM 0 HB3 TYR A 4 -4.685 1.111 -3.207 1.00 0.71 H new ATOM 0 HD1 TYR A 4 -5.389 1.627 -5.634 1.00 1.14 H new ATOM 0 HD2 TYR A 4 -7.074 3.614 -2.267 1.00 1.32 H new ATOM 0 HE1 TYR A 4 -6.132 3.452 -7.088 1.00 1.50 H new ATOM 0 HE2 TYR A 4 -7.820 5.447 -3.721 1.00 1.64 H new ATOM 0 HH TYR A 4 -7.903 6.264 -5.779 1.00 2.08 H new ATOM 80 N ALA A 5 -5.057 -1.768 -2.895 1.00 0.32 N ATOM 81 CA ALA A 5 -4.452 -2.903 -2.226 1.00 0.28 C ATOM 82 C ALA A 5 -2.949 -2.939 -2.447 1.00 0.24 C ATOM 83 O ALA A 5 -2.470 -2.796 -3.575 1.00 0.35 O ATOM 84 CB ALA A 5 -5.088 -4.199 -2.708 1.00 0.33 C ATOM 0 H ALA A 5 -4.708 -1.595 -3.838 1.00 0.32 H new ATOM 0 HA ALA A 5 -4.630 -2.796 -1.156 1.00 0.28 H new ATOM 0 HB1 ALA A 5 -4.625 -5.043 -2.198 1.00 0.33 H new ATOM 0 HB2 ALA A 5 -6.156 -4.184 -2.489 1.00 0.33 H new ATOM 0 HB3 ALA A 5 -4.940 -4.299 -3.783 1.00 0.33 H new ATOM 90 N CYS A 6 -2.210 -3.104 -1.359 1.00 0.18 N ATOM 91 CA CYS A 6 -0.775 -3.298 -1.432 1.00 0.19 C ATOM 92 C CYS A 6 -0.468 -4.683 -1.983 1.00 0.20 C ATOM 93 O CYS A 6 -0.818 -5.693 -1.374 1.00 0.24 O ATOM 94 CB CYS A 6 -0.125 -3.132 -0.054 1.00 0.22 C ATOM 95 SG CYS A 6 1.538 -3.830 0.036 1.00 0.37 S ATOM 0 H CYS A 6 -2.587 -3.107 -0.411 1.00 0.18 H new ATOM 0 HA CYS A 6 -0.362 -2.540 -2.098 1.00 0.19 H new ATOM 0 HB2 CYS A 6 -0.081 -2.072 0.195 1.00 0.22 H new ATOM 0 HB3 CYS A 6 -0.754 -3.610 0.697 1.00 0.22 H new ATOM 0 HG CYS A 6 2.101 -3.468 1.150 1.00 0.37 H new ATOM 100 N ASP A 7 0.165 -4.727 -3.141 1.00 0.36 N ATOM 101 CA ASP A 7 0.569 -5.993 -3.733 1.00 0.49 C ATOM 102 C ASP A 7 1.911 -6.437 -3.167 1.00 0.48 C ATOM 103 O ASP A 7 2.569 -5.680 -2.455 1.00 0.45 O ATOM 104 CB ASP A 7 0.641 -5.893 -5.259 1.00 0.69 C ATOM 105 CG ASP A 7 -0.731 -5.888 -5.904 1.00 1.30 C ATOM 106 OD1 ASP A 7 -1.416 -6.933 -5.865 1.00 1.65 O ATOM 107 OD2 ASP A 7 -1.132 -4.843 -6.462 1.00 2.05 O ATOM 0 H ASP A 7 0.411 -3.904 -3.691 1.00 0.36 H new ATOM 0 HA ASP A 7 -0.185 -6.739 -3.480 1.00 0.49 H new ATOM 0 HB2 ASP A 7 1.173 -4.983 -5.536 1.00 0.69 H new ATOM 0 HB3 ASP A 7 1.219 -6.731 -5.648 1.00 0.69 H new ATOM 112 N SER A 8 2.289 -7.677 -3.473 1.00 0.58 N ATOM 113 CA SER A 8 3.530 -8.297 -2.989 1.00 0.64 C ATOM 114 C SER A 8 3.625 -8.299 -1.456 1.00 0.68 C ATOM 115 O SER A 8 4.715 -8.401 -0.895 1.00 1.11 O ATOM 116 CB SER A 8 4.781 -7.648 -3.623 1.00 0.69 C ATOM 117 OG SER A 8 4.897 -6.266 -3.315 1.00 1.41 O ATOM 0 H SER A 8 1.737 -8.291 -4.072 1.00 0.58 H new ATOM 0 HA SER A 8 3.497 -9.338 -3.309 1.00 0.64 H new ATOM 0 HB2 SER A 8 5.672 -8.170 -3.274 1.00 0.69 H new ATOM 0 HB3 SER A 8 4.741 -7.773 -4.705 1.00 0.69 H new ATOM 0 HG SER A 8 4.204 -6.015 -2.669 1.00 1.41 H new ATOM 123 N CYS A 9 2.474 -8.205 -0.787 1.00 0.36 N ATOM 124 CA CYS A 9 2.413 -8.282 0.673 1.00 0.38 C ATOM 125 C CYS A 9 0.957 -8.373 1.150 1.00 0.37 C ATOM 126 O CYS A 9 0.603 -9.294 1.885 1.00 0.49 O ATOM 127 CB CYS A 9 3.173 -7.108 1.323 1.00 0.39 C ATOM 128 SG CYS A 9 2.321 -6.299 2.684 1.00 0.72 S ATOM 0 H CYS A 9 1.568 -8.075 -1.236 1.00 0.36 H new ATOM 0 HA CYS A 9 2.914 -9.195 0.994 1.00 0.38 H new ATOM 0 HB2 CYS A 9 4.134 -7.475 1.684 1.00 0.39 H new ATOM 0 HB3 CYS A 9 3.384 -6.364 0.555 1.00 0.39 H new ATOM 0 HG CYS A 9 1.575 -5.340 2.221 1.00 0.72 H new ATOM 133 N GLY A 10 0.111 -7.435 0.720 1.00 0.32 N ATOM 134 CA GLY A 10 -1.313 -7.541 0.999 1.00 0.34 C ATOM 135 C GLY A 10 -1.806 -6.593 2.079 1.00 0.34 C ATOM 136 O GLY A 10 -1.893 -6.967 3.249 1.00 0.62 O ATOM 0 H GLY A 10 0.385 -6.609 0.187 1.00 0.32 H new ATOM 0 HA2 GLY A 10 -1.868 -7.348 0.081 1.00 0.34 H new ATOM 0 HA3 GLY A 10 -1.538 -8.565 1.299 1.00 0.34 H new ATOM 140 N ASP A 11 -2.146 -5.367 1.690 1.00 0.17 N ATOM 141 CA ASP A 11 -2.739 -4.403 2.621 1.00 0.23 C ATOM 142 C ASP A 11 -3.882 -3.674 1.940 1.00 0.26 C ATOM 143 O ASP A 11 -3.699 -3.085 0.877 1.00 0.47 O ATOM 144 CB ASP A 11 -1.711 -3.380 3.124 1.00 0.33 C ATOM 145 CG ASP A 11 -0.500 -4.025 3.742 1.00 0.78 C ATOM 146 OD1 ASP A 11 -0.492 -4.260 4.969 1.00 0.83 O ATOM 147 OD2 ASP A 11 0.463 -4.288 2.995 1.00 1.24 O ATOM 0 H ASP A 11 -2.023 -5.016 0.740 1.00 0.17 H new ATOM 0 HA ASP A 11 -3.105 -4.961 3.483 1.00 0.23 H new ATOM 0 HB2 ASP A 11 -1.396 -2.749 2.293 1.00 0.33 H new ATOM 0 HB3 ASP A 11 -2.184 -2.728 3.858 1.00 0.33 H new ATOM 152 N LYS A 12 -5.056 -3.714 2.546 1.00 0.30 N ATOM 153 CA LYS A 12 -6.248 -3.157 1.923 1.00 0.35 C ATOM 154 C LYS A 12 -6.528 -1.735 2.409 1.00 0.28 C ATOM 155 O LYS A 12 -7.083 -1.529 3.490 1.00 0.34 O ATOM 156 CB LYS A 12 -7.461 -4.063 2.180 1.00 0.52 C ATOM 157 CG LYS A 12 -7.467 -5.345 1.348 1.00 0.84 C ATOM 158 CD LYS A 12 -6.452 -6.366 1.843 1.00 1.06 C ATOM 159 CE LYS A 12 -6.812 -6.886 3.224 1.00 1.53 C ATOM 160 NZ LYS A 12 -5.820 -7.871 3.725 1.00 2.22 N ATOM 0 H LYS A 12 -5.211 -4.125 3.467 1.00 0.30 H new ATOM 0 HA LYS A 12 -6.067 -3.107 0.849 1.00 0.35 H new ATOM 0 HB2 LYS A 12 -7.486 -4.328 3.237 1.00 0.52 H new ATOM 0 HB3 LYS A 12 -8.372 -3.502 1.970 1.00 0.52 H new ATOM 0 HG2 LYS A 12 -8.463 -5.786 1.374 1.00 0.84 H new ATOM 0 HG3 LYS A 12 -7.253 -5.100 0.308 1.00 0.84 H new ATOM 0 HD2 LYS A 12 -6.401 -7.199 1.142 1.00 1.06 H new ATOM 0 HD3 LYS A 12 -5.462 -5.912 1.871 1.00 1.06 H new ATOM 0 HE2 LYS A 12 -6.876 -6.050 3.921 1.00 1.53 H new ATOM 0 HE3 LYS A 12 -7.798 -7.350 3.191 1.00 1.53 H new ATOM 0 HZ1 LYS A 12 -6.104 -8.200 4.670 1.00 2.22 H new ATOM 0 HZ2 LYS A 12 -5.777 -8.681 3.075 1.00 2.22 H new ATOM 0 HZ3 LYS A 12 -4.883 -7.422 3.782 1.00 2.22 H new ATOM 174 N PHE A 13 -6.118 -0.762 1.607 1.00 0.25 N ATOM 175 CA PHE A 13 -6.350 0.650 1.896 1.00 0.25 C ATOM 176 C PHE A 13 -7.517 1.185 1.070 1.00 0.26 C ATOM 177 O PHE A 13 -8.101 0.470 0.254 1.00 0.41 O ATOM 178 CB PHE A 13 -5.096 1.471 1.577 1.00 0.32 C ATOM 179 CG PHE A 13 -3.944 1.248 2.517 1.00 0.34 C ATOM 180 CD1 PHE A 13 -3.749 2.088 3.600 1.00 0.48 C ATOM 181 CD2 PHE A 13 -3.052 0.210 2.309 1.00 0.37 C ATOM 182 CE1 PHE A 13 -2.683 1.898 4.459 1.00 0.53 C ATOM 183 CE2 PHE A 13 -1.987 0.015 3.167 1.00 0.42 C ATOM 184 CZ PHE A 13 -1.803 0.858 4.243 1.00 0.44 C ATOM 0 H PHE A 13 -5.614 -0.928 0.736 1.00 0.25 H new ATOM 0 HA PHE A 13 -6.588 0.741 2.956 1.00 0.25 H new ATOM 0 HB2 PHE A 13 -4.771 1.235 0.564 1.00 0.32 H new ATOM 0 HB3 PHE A 13 -5.358 2.529 1.589 1.00 0.32 H new ATOM 0 HD1 PHE A 13 -4.438 2.901 3.776 1.00 0.48 H new ATOM 0 HD2 PHE A 13 -3.190 -0.454 1.468 1.00 0.37 H new ATOM 0 HE1 PHE A 13 -2.539 2.563 5.298 1.00 0.53 H new ATOM 0 HE2 PHE A 13 -1.298 -0.798 2.995 1.00 0.42 H new ATOM 0 HZ PHE A 13 -0.972 0.704 4.915 1.00 0.44 H new ATOM 194 N LEU A 14 -7.858 2.446 1.286 1.00 0.28 N ATOM 195 CA LEU A 14 -8.824 3.130 0.435 1.00 0.37 C ATOM 196 C LEU A 14 -8.271 4.487 0.004 1.00 0.33 C ATOM 197 O LEU A 14 -8.926 5.248 -0.709 1.00 0.52 O ATOM 198 CB LEU A 14 -10.184 3.292 1.130 1.00 0.57 C ATOM 199 CG LEU A 14 -10.227 4.236 2.337 1.00 1.15 C ATOM 200 CD1 LEU A 14 -11.669 4.586 2.667 1.00 1.91 C ATOM 201 CD2 LEU A 14 -9.557 3.604 3.548 1.00 1.81 C ATOM 0 H LEU A 14 -7.481 3.018 2.042 1.00 0.28 H new ATOM 0 HA LEU A 14 -8.987 2.514 -0.450 1.00 0.37 H new ATOM 0 HB2 LEU A 14 -10.904 3.648 0.393 1.00 0.57 H new ATOM 0 HB3 LEU A 14 -10.521 2.307 1.455 1.00 0.57 H new ATOM 0 HG LEU A 14 -9.682 5.145 2.081 1.00 1.15 H new ATOM 0 HD11 LEU A 14 -11.693 5.257 3.526 1.00 1.91 H new ATOM 0 HD12 LEU A 14 -12.130 5.077 1.810 1.00 1.91 H new ATOM 0 HD13 LEU A 14 -12.220 3.675 2.903 1.00 1.91 H new ATOM 0 HD21 LEU A 14 -9.601 4.295 4.390 1.00 1.81 H new ATOM 0 HD22 LEU A 14 -10.073 2.680 3.809 1.00 1.81 H new ATOM 0 HD23 LEU A 14 -8.515 3.384 3.314 1.00 1.81 H new ATOM 213 N ASP A 15 -7.052 4.772 0.447 1.00 0.32 N ATOM 214 CA ASP A 15 -6.331 5.971 0.044 1.00 0.36 C ATOM 215 C ASP A 15 -5.235 5.583 -0.932 1.00 0.23 C ATOM 216 O ASP A 15 -4.684 4.488 -0.846 1.00 0.25 O ATOM 217 CB ASP A 15 -5.709 6.662 1.262 1.00 0.58 C ATOM 218 CG ASP A 15 -6.735 7.329 2.156 1.00 1.13 C ATOM 219 OD1 ASP A 15 -7.531 6.614 2.802 1.00 1.54 O ATOM 220 OD2 ASP A 15 -6.735 8.577 2.231 1.00 2.03 O ATOM 0 H ASP A 15 -6.536 4.177 1.096 1.00 0.32 H new ATOM 0 HA ASP A 15 -7.028 6.663 -0.428 1.00 0.36 H new ATOM 0 HB2 ASP A 15 -5.152 5.928 1.844 1.00 0.58 H new ATOM 0 HB3 ASP A 15 -4.992 7.409 0.922 1.00 0.58 H new ATOM 225 N ALA A 16 -4.913 6.479 -1.852 1.00 0.25 N ATOM 226 CA ALA A 16 -3.944 6.177 -2.894 1.00 0.28 C ATOM 227 C ALA A 16 -2.577 6.617 -2.432 1.00 0.21 C ATOM 228 O ALA A 16 -1.588 5.896 -2.549 1.00 0.23 O ATOM 229 CB ALA A 16 -4.318 6.866 -4.199 1.00 0.45 C ATOM 0 H ALA A 16 -5.307 7.419 -1.899 1.00 0.25 H new ATOM 0 HA ALA A 16 -3.938 5.103 -3.081 1.00 0.28 H new ATOM 0 HB1 ALA A 16 -3.578 6.625 -4.963 1.00 0.45 H new ATOM 0 HB2 ALA A 16 -5.300 6.522 -4.524 1.00 0.45 H new ATOM 0 HB3 ALA A 16 -4.344 7.945 -4.046 1.00 0.45 H new ATOM 235 N ASN A 17 -2.564 7.812 -1.872 1.00 0.22 N ATOM 236 CA ASN A 17 -1.368 8.422 -1.328 1.00 0.28 C ATOM 237 C ASN A 17 -0.717 7.514 -0.291 1.00 0.24 C ATOM 238 O ASN A 17 0.490 7.280 -0.319 1.00 0.28 O ATOM 239 CB ASN A 17 -1.761 9.754 -0.696 1.00 0.39 C ATOM 240 CG ASN A 17 -0.604 10.445 0.006 1.00 0.59 C ATOM 241 OD1 ASN A 17 -0.379 10.252 1.203 1.00 1.06 O ATOM 242 ND2 ASN A 17 0.135 11.259 -0.731 1.00 1.45 N ATOM 0 H ASN A 17 -3.397 8.394 -1.782 1.00 0.22 H new ATOM 0 HA ASN A 17 -0.641 8.581 -2.124 1.00 0.28 H new ATOM 0 HB2 ASN A 17 -2.155 10.414 -1.469 1.00 0.39 H new ATOM 0 HB3 ASN A 17 -2.565 9.586 0.021 1.00 0.39 H new ATOM 0 HD21 ASN A 17 0.923 11.753 -0.312 1.00 1.45 H new ATOM 0 HD22 ASN A 17 -0.083 11.392 -1.718 1.00 1.45 H new ATOM 249 N SER A 18 -1.535 6.985 0.605 1.00 0.20 N ATOM 250 CA SER A 18 -1.047 6.132 1.677 1.00 0.20 C ATOM 251 C SER A 18 -0.718 4.734 1.164 1.00 0.17 C ATOM 252 O SER A 18 0.041 4.000 1.791 1.00 0.24 O ATOM 253 CB SER A 18 -2.095 6.046 2.783 1.00 0.26 C ATOM 254 OG SER A 18 -2.534 7.341 3.164 1.00 1.05 O ATOM 0 H SER A 18 -2.544 7.132 0.611 1.00 0.20 H new ATOM 0 HA SER A 18 -0.131 6.571 2.073 1.00 0.20 H new ATOM 0 HB2 SER A 18 -2.945 5.456 2.440 1.00 0.26 H new ATOM 0 HB3 SER A 18 -1.677 5.530 3.647 1.00 0.26 H new ATOM 0 HG SER A 18 -3.206 7.263 3.873 1.00 1.05 H new ATOM 260 N LEU A 19 -1.289 4.377 0.023 1.00 0.15 N ATOM 261 CA LEU A 19 -1.066 3.064 -0.562 1.00 0.16 C ATOM 262 C LEU A 19 0.253 3.045 -1.311 1.00 0.13 C ATOM 263 O LEU A 19 1.130 2.244 -1.011 1.00 0.13 O ATOM 264 CB LEU A 19 -2.219 2.705 -1.504 1.00 0.25 C ATOM 265 CG LEU A 19 -2.211 1.281 -2.081 1.00 0.24 C ATOM 266 CD1 LEU A 19 -1.309 1.168 -3.301 1.00 0.78 C ATOM 267 CD2 LEU A 19 -1.797 0.269 -1.020 1.00 0.87 C ATOM 0 H LEU A 19 -1.911 4.979 -0.516 1.00 0.15 H new ATOM 0 HA LEU A 19 -1.025 2.323 0.236 1.00 0.16 H new ATOM 0 HB2 LEU A 19 -3.157 2.851 -0.968 1.00 0.25 H new ATOM 0 HB3 LEU A 19 -2.214 3.410 -2.335 1.00 0.25 H new ATOM 0 HG LEU A 19 -3.229 1.058 -2.401 1.00 0.24 H new ATOM 0 HD11 LEU A 19 -1.332 0.145 -3.677 1.00 0.78 H new ATOM 0 HD12 LEU A 19 -1.660 1.848 -4.077 1.00 0.78 H new ATOM 0 HD13 LEU A 19 -0.288 1.429 -3.024 1.00 0.78 H new ATOM 0 HD21 LEU A 19 -1.799 -0.732 -1.452 1.00 0.87 H new ATOM 0 HD22 LEU A 19 -0.796 0.508 -0.661 1.00 0.87 H new ATOM 0 HD23 LEU A 19 -2.500 0.306 -0.188 1.00 0.87 H new ATOM 279 N ALA A 20 0.378 3.925 -2.290 1.00 0.17 N ATOM 280 CA ALA A 20 1.595 4.021 -3.092 1.00 0.20 C ATOM 281 C ALA A 20 2.824 4.269 -2.222 1.00 0.17 C ATOM 282 O ALA A 20 3.871 3.672 -2.452 1.00 0.20 O ATOM 283 CB ALA A 20 1.452 5.115 -4.139 1.00 0.26 C ATOM 0 H ALA A 20 -0.351 4.589 -2.553 1.00 0.17 H new ATOM 0 HA ALA A 20 1.738 3.065 -3.597 1.00 0.20 H new ATOM 0 HB1 ALA A 20 2.366 5.175 -4.729 1.00 0.26 H new ATOM 0 HB2 ALA A 20 0.612 4.884 -4.794 1.00 0.26 H new ATOM 0 HB3 ALA A 20 1.275 6.070 -3.645 1.00 0.26 H new ATOM 289 N GLN A 21 2.699 5.128 -1.213 1.00 0.16 N ATOM 290 CA GLN A 21 3.813 5.370 -0.297 1.00 0.18 C ATOM 291 C GLN A 21 4.109 4.103 0.495 1.00 0.13 C ATOM 292 O GLN A 21 5.235 3.869 0.930 1.00 0.15 O ATOM 293 CB GLN A 21 3.505 6.502 0.682 1.00 0.25 C ATOM 294 CG GLN A 21 2.632 6.059 1.843 1.00 0.27 C ATOM 295 CD GLN A 21 2.613 7.051 2.987 1.00 0.60 C ATOM 296 OE1 GLN A 21 2.777 8.256 2.789 1.00 1.29 O ATOM 297 NE2 GLN A 21 2.399 6.553 4.191 1.00 1.31 N ATOM 0 H GLN A 21 1.853 5.661 -1.010 1.00 0.16 H new ATOM 0 HA GLN A 21 4.676 5.658 -0.897 1.00 0.18 H new ATOM 0 HB2 GLN A 21 4.441 6.904 1.071 1.00 0.25 H new ATOM 0 HB3 GLN A 21 3.007 7.312 0.148 1.00 0.25 H new ATOM 0 HG2 GLN A 21 1.614 5.906 1.486 1.00 0.27 H new ATOM 0 HG3 GLN A 21 2.988 5.097 2.211 1.00 0.27 H new ATOM 0 HE21 GLN A 21 2.268 5.549 4.312 1.00 1.31 H new ATOM 0 HE22 GLN A 21 2.365 7.173 5.000 1.00 1.31 H new ATOM 306 N HIS A 22 3.081 3.293 0.677 1.00 0.10 N ATOM 307 CA HIS A 22 3.198 2.060 1.426 1.00 0.10 C ATOM 308 C HIS A 22 3.949 1.022 0.608 1.00 0.10 C ATOM 309 O HIS A 22 4.787 0.297 1.123 1.00 0.12 O ATOM 310 CB HIS A 22 1.810 1.550 1.813 1.00 0.12 C ATOM 311 CG HIS A 22 1.825 0.190 2.417 1.00 0.15 C ATOM 312 ND1 HIS A 22 2.092 -0.060 3.740 1.00 0.18 N ATOM 313 CD2 HIS A 22 1.638 -1.015 1.834 1.00 0.18 C ATOM 314 CE1 HIS A 22 2.067 -1.380 3.914 1.00 0.21 C ATOM 315 NE2 HIS A 22 1.795 -2.009 2.785 1.00 0.21 N ATOM 0 H HIS A 22 2.146 3.473 0.310 1.00 0.10 H new ATOM 0 HA HIS A 22 3.762 2.248 2.340 1.00 0.10 H new ATOM 0 HB2 HIS A 22 1.359 2.248 2.519 1.00 0.12 H new ATOM 0 HB3 HIS A 22 1.176 1.538 0.927 1.00 0.12 H new ATOM 0 HD1 HIS A 22 2.276 0.639 4.460 1.00 0.18 H new ATOM 0 HD2 HIS A 22 1.403 -1.177 0.792 1.00 0.18 H new ATOM 0 HE1 HIS A 22 2.246 -1.873 4.858 1.00 0.21 H new ATOM 323 N VAL A 23 3.659 0.951 -0.672 1.00 0.13 N ATOM 324 CA VAL A 23 4.408 0.059 -1.536 1.00 0.18 C ATOM 325 C VAL A 23 5.825 0.593 -1.730 1.00 0.19 C ATOM 326 O VAL A 23 6.730 -0.140 -2.121 1.00 0.23 O ATOM 327 CB VAL A 23 3.723 -0.183 -2.897 1.00 0.23 C ATOM 328 CG1 VAL A 23 3.167 -1.591 -2.962 1.00 0.30 C ATOM 329 CG2 VAL A 23 2.606 0.805 -3.148 1.00 0.21 C ATOM 0 H VAL A 23 2.925 1.488 -1.133 1.00 0.13 H new ATOM 0 HA VAL A 23 4.447 -0.911 -1.040 1.00 0.18 H new ATOM 0 HB VAL A 23 4.481 -0.047 -3.668 1.00 0.23 H new ATOM 0 HG11 VAL A 23 2.686 -1.748 -3.928 1.00 0.30 H new ATOM 0 HG12 VAL A 23 3.978 -2.309 -2.839 1.00 0.30 H new ATOM 0 HG13 VAL A 23 2.436 -1.731 -2.166 1.00 0.30 H new ATOM 0 HG21 VAL A 23 2.150 0.600 -4.117 1.00 0.21 H new ATOM 0 HG22 VAL A 23 1.854 0.710 -2.365 1.00 0.21 H new ATOM 0 HG23 VAL A 23 3.008 1.818 -3.143 1.00 0.21 H new ATOM 339 N ARG A 24 6.009 1.883 -1.440 1.00 0.18 N ATOM 340 CA ARG A 24 7.343 2.470 -1.379 1.00 0.21 C ATOM 341 C ARG A 24 8.087 1.944 -0.167 1.00 0.18 C ATOM 342 O ARG A 24 9.271 1.627 -0.255 1.00 0.22 O ATOM 343 CB ARG A 24 7.299 3.992 -1.293 1.00 0.26 C ATOM 344 CG ARG A 24 6.692 4.657 -2.514 1.00 0.33 C ATOM 345 CD ARG A 24 6.696 6.173 -2.400 1.00 0.85 C ATOM 346 NE ARG A 24 6.070 6.802 -3.562 1.00 1.65 N ATOM 347 CZ ARG A 24 5.618 8.056 -3.587 1.00 2.54 C ATOM 348 NH1 ARG A 24 5.736 8.832 -2.515 1.00 2.86 N ATOM 349 NH2 ARG A 24 5.053 8.539 -4.686 1.00 3.52 N ATOM 0 H ARG A 24 5.251 2.537 -1.245 1.00 0.18 H new ATOM 0 HA ARG A 24 7.855 2.189 -2.299 1.00 0.21 H new ATOM 0 HB2 ARG A 24 6.726 4.280 -0.411 1.00 0.26 H new ATOM 0 HB3 ARG A 24 8.312 4.368 -1.152 1.00 0.26 H new ATOM 0 HG2 ARG A 24 7.248 4.359 -3.403 1.00 0.33 H new ATOM 0 HG3 ARG A 24 5.668 4.306 -2.646 1.00 0.33 H new ATOM 0 HD2 ARG A 24 6.167 6.472 -1.495 1.00 0.85 H new ATOM 0 HD3 ARG A 24 7.722 6.528 -2.302 1.00 0.85 H new ATOM 0 HE ARG A 24 5.973 6.244 -4.410 1.00 1.65 H new ATOM 0 HH11 ARG A 24 6.174 8.469 -1.668 1.00 2.86 H new ATOM 0 HH12 ARG A 24 5.389 9.791 -2.539 1.00 2.86 H new ATOM 0 HH21 ARG A 24 4.964 7.951 -5.514 1.00 3.52 H new ATOM 0 HH22 ARG A 24 4.708 9.499 -4.703 1.00 3.52 H new ATOM 363 N ILE A 25 7.400 1.851 0.979 1.00 0.16 N ATOM 364 CA ILE A 25 8.059 1.323 2.169 1.00 0.21 C ATOM 365 C ILE A 25 8.470 -0.139 1.953 1.00 0.25 C ATOM 366 O ILE A 25 9.262 -0.691 2.716 1.00 0.35 O ATOM 367 CB ILE A 25 7.219 1.433 3.474 1.00 0.25 C ATOM 368 CG1 ILE A 25 6.136 0.349 3.542 1.00 0.26 C ATOM 369 CG2 ILE A 25 6.597 2.816 3.592 1.00 0.29 C ATOM 370 CD1 ILE A 25 5.452 0.244 4.888 1.00 0.32 C ATOM 0 H ILE A 25 6.425 2.124 1.102 1.00 0.16 H new ATOM 0 HA ILE A 25 8.936 1.954 2.312 1.00 0.21 H new ATOM 0 HB ILE A 25 7.894 1.278 4.316 1.00 0.25 H new ATOM 0 HG12 ILE A 25 5.384 0.553 2.779 1.00 0.26 H new ATOM 0 HG13 ILE A 25 6.585 -0.614 3.298 1.00 0.26 H new ATOM 0 HG21 ILE A 25 6.013 2.875 4.510 1.00 0.29 H new ATOM 0 HG22 ILE A 25 7.385 3.569 3.614 1.00 0.29 H new ATOM 0 HG23 ILE A 25 5.947 2.997 2.736 1.00 0.29 H new ATOM 0 HD11 ILE A 25 4.700 -0.545 4.854 1.00 0.32 H new ATOM 0 HD12 ILE A 25 6.191 0.008 5.654 1.00 0.32 H new ATOM 0 HD13 ILE A 25 4.972 1.193 5.127 1.00 0.32 H new ATOM 382 N HIS A 26 7.927 -0.755 0.905 1.00 0.25 N ATOM 383 CA HIS A 26 8.240 -2.142 0.575 1.00 0.34 C ATOM 384 C HIS A 26 9.435 -2.253 -0.364 1.00 0.49 C ATOM 385 O HIS A 26 10.148 -3.256 -0.354 1.00 0.65 O ATOM 386 CB HIS A 26 7.029 -2.830 -0.058 1.00 0.34 C ATOM 387 CG HIS A 26 5.987 -3.204 0.938 1.00 0.30 C ATOM 388 ND1 HIS A 26 6.210 -4.098 1.959 1.00 0.32 N ATOM 389 CD2 HIS A 26 4.710 -2.765 1.089 1.00 0.35 C ATOM 390 CE1 HIS A 26 5.093 -4.177 2.687 1.00 0.36 C ATOM 391 NE2 HIS A 26 4.155 -3.392 2.211 1.00 0.40 N ATOM 0 H HIS A 26 7.265 -0.312 0.268 1.00 0.25 H new ATOM 0 HA HIS A 26 8.498 -2.639 1.510 1.00 0.34 H new ATOM 0 HB2 HIS A 26 6.590 -2.167 -0.804 1.00 0.34 H new ATOM 0 HB3 HIS A 26 7.360 -3.726 -0.583 1.00 0.34 H new ATOM 0 HD2 HIS A 26 4.208 -2.053 0.451 1.00 0.35 H new ATOM 0 HE1 HIS A 26 4.976 -4.807 3.557 1.00 0.36 H new ATOM 0 HE2 HIS A 26 3.214 -3.265 2.583 1.00 0.40 H new