USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 202 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 Single : A 1 GLN : amide:sc= 0 X(o=0,f=-0.021) USER MOD Single : A 1 GLN N :NH3+ 176:sc= -0.183 (180deg=-0.205) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 ASN : amide:sc= -0.14 K(o=-0.14,f=-2.4!) USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot 85:sc= -0.221 USER MOD Single : A 20 HIS : no HD1:sc= -0.0741 K(o=-0.074,f=-0.62) USER MOD Single : A 21 SER OG : rot 81:sc= 0.645 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 3.679 0.191 -1.240 1.00 2.33 N ATOM 2 CA GLN A 1 2.261 -0.056 -1.471 1.00 61.54 C ATOM 3 C GLN A 1 1.696 0.928 -2.489 1.00 54.34 C ATOM 4 O GLN A 1 0.487 0.972 -2.720 1.00 1.30 O ATOM 5 CB GLN A 1 1.483 0.046 -0.158 1.00 72.25 C ATOM 6 CG GLN A 1 0.190 -0.754 -0.154 1.00 11.21 C ATOM 7 CD GLN A 1 0.147 -1.788 0.954 1.00 41.21 C ATOM 8 OE1 GLN A 1 1.031 -2.638 1.059 1.00 22.44 O ATOM 9 NE2 GLN A 1 -0.884 -1.720 1.788 1.00 60.11 N ATOM 0 H1 GLN A 1 4.025 -0.446 -0.494 1.00 2.33 H new ATOM 0 H2 GLN A 1 4.209 0.017 -2.118 1.00 2.33 H new ATOM 0 H3 GLN A 1 3.816 1.178 -0.943 1.00 2.33 H new ATOM 0 HA GLN A 1 2.154 -1.065 -1.870 1.00 61.54 H new ATOM 0 HB2 GLN A 1 2.117 -0.300 0.658 1.00 72.25 H new ATOM 0 HB3 GLN A 1 1.253 1.093 0.038 1.00 72.25 H new ATOM 0 HG2 GLN A 1 -0.654 -0.073 -0.043 1.00 11.21 H new ATOM 0 HG3 GLN A 1 0.073 -1.253 -1.116 1.00 11.21 H new ATOM 0 HE21 GLN A 1 -1.594 -0.998 1.663 1.00 60.11 H new ATOM 0 HE22 GLN A 1 -0.966 -2.389 2.553 1.00 60.11 H new ATOM 18 N ARG A 2 2.577 1.717 -3.095 1.00 62.14 N ATOM 19 CA ARG A 2 2.165 2.702 -4.088 1.00 4.32 C ATOM 20 C ARG A 2 1.846 2.031 -5.420 1.00 42.25 C ATOM 21 O ARG A 2 0.867 2.376 -6.082 1.00 1.32 O ATOM 22 CB ARG A 2 3.262 3.751 -4.282 1.00 63.33 C ATOM 23 CG ARG A 2 3.885 4.230 -2.981 1.00 31.50 C ATOM 24 CD ARG A 2 5.366 4.532 -3.150 1.00 33.31 C ATOM 25 NE ARG A 2 5.642 5.965 -3.092 1.00 30.43 N ATOM 26 CZ ARG A 2 5.508 6.782 -4.130 1.00 71.34 C ATOM 27 NH1 ARG A 2 5.103 6.310 -5.301 1.00 71.34 N ATOM 28 NH2 ARG A 2 5.779 8.074 -3.999 1.00 34.02 N ATOM 0 H ARG A 2 3.581 1.693 -2.916 1.00 62.14 H new ATOM 0 HA ARG A 2 1.263 3.193 -3.724 1.00 4.32 H new ATOM 0 HB2 ARG A 2 4.044 3.334 -4.917 1.00 63.33 H new ATOM 0 HB3 ARG A 2 2.844 4.607 -4.812 1.00 63.33 H new ATOM 0 HG2 ARG A 2 3.367 5.125 -2.636 1.00 31.50 H new ATOM 0 HG3 ARG A 2 3.753 3.469 -2.212 1.00 31.50 H new ATOM 0 HD2 ARG A 2 5.931 4.022 -2.370 1.00 33.31 H new ATOM 0 HD3 ARG A 2 5.710 4.135 -4.105 1.00 33.31 H new ATOM 0 HE ARG A 2 5.955 6.360 -2.205 1.00 30.43 H new ATOM 0 HH11 ARG A 2 4.894 5.317 -5.406 1.00 71.34 H new ATOM 0 HH12 ARG A 2 5.001 6.940 -6.097 1.00 71.34 H new ATOM 0 HH21 ARG A 2 6.091 8.441 -3.100 1.00 34.02 H new ATOM 0 HH22 ARG A 2 5.676 8.700 -4.797 1.00 34.02 H new ATOM 42 N SER A 3 2.680 1.071 -5.808 1.00 53.34 N ATOM 43 CA SER A 3 2.489 0.355 -7.064 1.00 20.30 C ATOM 44 C SER A 3 1.133 -0.343 -7.091 1.00 34.24 C ATOM 45 O SER A 3 0.452 -0.362 -8.115 1.00 50.42 O ATOM 46 CB SER A 3 3.607 -0.670 -7.265 1.00 73.45 C ATOM 47 OG SER A 3 4.879 -0.047 -7.253 1.00 1.31 O ATOM 0 H SER A 3 3.494 0.771 -5.271 1.00 53.34 H new ATOM 0 HA SER A 3 2.520 1.081 -7.876 1.00 20.30 H new ATOM 0 HB2 SER A 3 3.560 -1.423 -6.478 1.00 73.45 H new ATOM 0 HB3 SER A 3 3.462 -1.190 -8.212 1.00 73.45 H new ATOM 0 HG SER A 3 5.576 -0.724 -7.382 1.00 1.31 H new ATOM 53 N ASN A 4 0.747 -0.917 -5.955 1.00 51.24 N ATOM 54 CA ASN A 4 -0.528 -1.617 -5.847 1.00 62.04 C ATOM 55 C ASN A 4 -1.672 -0.633 -5.622 1.00 4.03 C ATOM 56 O ASN A 4 -2.838 -0.958 -5.846 1.00 42.22 O ATOM 57 CB ASN A 4 -0.480 -2.632 -4.704 1.00 34.33 C ATOM 58 CG ASN A 4 0.576 -3.699 -4.921 1.00 12.33 C ATOM 59 OD1 ASN A 4 1.372 -3.619 -5.857 1.00 15.44 O ATOM 60 ND2 ASN A 4 0.587 -4.705 -4.054 1.00 2.20 N ATOM 0 H ASN A 4 1.299 -0.911 -5.097 1.00 51.24 H new ATOM 0 HA ASN A 4 -0.706 -2.144 -6.785 1.00 62.04 H new ATOM 0 HB2 ASN A 4 -0.279 -2.111 -3.768 1.00 34.33 H new ATOM 0 HB3 ASN A 4 -1.456 -3.106 -4.602 1.00 34.33 H new ATOM 0 HD21 ASN A 4 1.274 -5.453 -4.149 1.00 2.20 H new ATOM 0 HD22 ASN A 4 -0.092 -4.730 -3.293 1.00 2.20 H new ATOM 67 N PHE A 5 -1.329 0.572 -5.177 1.00 34.54 N ATOM 68 CA PHE A 5 -2.327 1.604 -4.920 1.00 31.41 C ATOM 69 C PHE A 5 -3.005 2.039 -6.216 1.00 2.22 C ATOM 70 O PHE A 5 -4.211 2.284 -6.247 1.00 34.20 O ATOM 71 CB PHE A 5 -1.679 2.811 -4.239 1.00 53.11 C ATOM 72 CG PHE A 5 -2.672 3.824 -3.743 1.00 63.43 C ATOM 73 CD1 PHE A 5 -3.512 3.528 -2.682 1.00 70.43 C ATOM 74 CD2 PHE A 5 -2.765 5.071 -4.339 1.00 4.32 C ATOM 75 CE1 PHE A 5 -4.426 4.457 -2.223 1.00 52.32 C ATOM 76 CE2 PHE A 5 -3.676 6.005 -3.884 1.00 13.01 C ATOM 77 CZ PHE A 5 -4.509 5.697 -2.826 1.00 10.23 C ATOM 0 H PHE A 5 -0.368 0.857 -4.987 1.00 34.54 H new ATOM 0 HA PHE A 5 -3.085 1.186 -4.257 1.00 31.41 H new ATOM 0 HB2 PHE A 5 -1.076 2.464 -3.400 1.00 53.11 H new ATOM 0 HB3 PHE A 5 -1.000 3.294 -4.942 1.00 53.11 H new ATOM 0 HD1 PHE A 5 -3.452 2.559 -2.208 1.00 70.43 H new ATOM 0 HD2 PHE A 5 -2.118 5.316 -5.169 1.00 4.32 H new ATOM 0 HE1 PHE A 5 -5.074 4.214 -1.394 1.00 52.32 H new ATOM 0 HE2 PHE A 5 -3.737 6.975 -4.355 1.00 13.01 H new ATOM 0 HZ PHE A 5 -5.224 6.424 -2.471 1.00 10.23 H new ATOM 87 N HIS A 6 -2.220 2.135 -7.284 1.00 63.42 N ATOM 88 CA HIS A 6 -2.743 2.541 -8.584 1.00 21.32 C ATOM 89 C HIS A 6 -3.865 1.610 -9.033 1.00 31.53 C ATOM 90 O HIS A 6 -4.986 2.037 -9.309 1.00 32.12 O ATOM 91 CB HIS A 6 -1.625 2.551 -9.627 1.00 20.13 C ATOM 92 CG HIS A 6 -0.982 3.892 -9.803 1.00 15.31 C ATOM 93 ND1 HIS A 6 -1.674 5.009 -10.223 1.00 71.34 N ATOM 94 CD2 HIS A 6 0.296 4.294 -9.611 1.00 71.32 C ATOM 95 CE1 HIS A 6 -0.849 6.038 -10.284 1.00 44.24 C ATOM 96 NE2 HIS A 6 0.353 5.631 -9.917 1.00 41.14 N ATOM 0 H HIS A 6 -1.219 1.937 -7.275 1.00 63.42 H new ATOM 0 HA HIS A 6 -3.148 3.548 -8.486 1.00 21.32 H new ATOM 0 HB2 HIS A 6 -0.863 1.827 -9.338 1.00 20.13 H new ATOM 0 HB3 HIS A 6 -2.030 2.223 -10.584 1.00 20.13 H new ATOM 0 HD2 HIS A 6 1.118 3.677 -9.279 1.00 71.32 H new ATOM 0 HE1 HIS A 6 -1.112 7.042 -10.583 1.00 44.24 H new ATOM 0 HE2 HIS A 6 1.188 6.215 -9.869 1.00 41.14 H new ATOM 104 N PRO A 7 -3.558 0.306 -9.109 1.00 34.03 N ATOM 105 CA PRO A 7 -4.528 -0.712 -9.524 1.00 64.40 C ATOM 106 C PRO A 7 -5.621 -0.930 -8.484 1.00 54.01 C ATOM 107 O PRO A 7 -6.719 -1.384 -8.809 1.00 33.33 O ATOM 108 CB PRO A 7 -3.674 -1.974 -9.674 1.00 60.13 C ATOM 109 CG PRO A 7 -2.510 -1.754 -8.771 1.00 41.31 C ATOM 110 CD PRO A 7 -2.242 -0.274 -8.795 1.00 21.25 C ATOM 0 HA PRO A 7 -5.055 -0.426 -10.434 1.00 64.40 H new ATOM 0 HB2 PRO A 7 -4.232 -2.866 -9.390 1.00 60.13 H new ATOM 0 HB3 PRO A 7 -3.353 -2.114 -10.706 1.00 60.13 H new ATOM 0 HG2 PRO A 7 -2.731 -2.094 -7.759 1.00 41.31 H new ATOM 0 HG3 PRO A 7 -1.639 -2.314 -9.113 1.00 41.31 H new ATOM 0 HD2 PRO A 7 -1.865 0.082 -7.836 1.00 21.25 H new ATOM 0 HD3 PRO A 7 -1.498 -0.013 -9.547 1.00 21.25 H new ATOM 118 N LEU A 8 -5.316 -0.603 -7.233 1.00 44.15 N ATOM 119 CA LEU A 8 -6.274 -0.762 -6.145 1.00 24.11 C ATOM 120 C LEU A 8 -7.244 0.414 -6.097 1.00 62.00 C ATOM 121 O LEU A 8 -8.354 0.295 -5.579 1.00 4.11 O ATOM 122 CB LEU A 8 -5.540 -0.888 -4.808 1.00 54.23 C ATOM 123 CG LEU A 8 -6.419 -0.872 -3.557 1.00 2.52 C ATOM 124 CD1 LEU A 8 -5.803 -1.727 -2.461 1.00 23.40 C ATOM 125 CD2 LEU A 8 -6.626 0.555 -3.069 1.00 62.00 C ATOM 0 H LEU A 8 -4.412 -0.226 -6.947 1.00 44.15 H new ATOM 0 HA LEU A 8 -6.845 -1.672 -6.326 1.00 24.11 H new ATOM 0 HB2 LEU A 8 -4.970 -1.817 -4.815 1.00 54.23 H new ATOM 0 HB3 LEU A 8 -4.820 -0.073 -4.733 1.00 54.23 H new ATOM 0 HG LEU A 8 -7.391 -1.292 -3.814 1.00 2.52 H new ATOM 0 HD11 LEU A 8 -6.442 -1.704 -1.579 1.00 23.40 H new ATOM 0 HD12 LEU A 8 -5.707 -2.754 -2.812 1.00 23.40 H new ATOM 0 HD13 LEU A 8 -4.818 -1.337 -2.206 1.00 23.40 H new ATOM 0 HD21 LEU A 8 -7.254 0.547 -2.178 1.00 62.00 H new ATOM 0 HD22 LEU A 8 -5.661 1.001 -2.829 1.00 62.00 H new ATOM 0 HD23 LEU A 8 -7.112 1.140 -3.850 1.00 62.00 H new ATOM 137 N ALA A 9 -6.818 1.548 -6.643 1.00 2.42 N ATOM 138 CA ALA A 9 -7.650 2.745 -6.666 1.00 73.32 C ATOM 139 C ALA A 9 -8.956 2.490 -7.412 1.00 1.40 C ATOM 140 O ALA A 9 -10.023 2.928 -6.982 1.00 23.22 O ATOM 141 CB ALA A 9 -6.894 3.902 -7.302 1.00 21.32 C ATOM 0 H ALA A 9 -5.901 1.663 -7.075 1.00 2.42 H new ATOM 0 HA ALA A 9 -7.894 3.008 -5.637 1.00 73.32 H new ATOM 0 HB1 ALA A 9 -7.528 4.789 -7.312 1.00 21.32 H new ATOM 0 HB2 ALA A 9 -5.992 4.107 -6.726 1.00 21.32 H new ATOM 0 HB3 ALA A 9 -6.620 3.640 -8.324 1.00 21.32 H new ATOM 147 N ALA A 10 -8.864 1.781 -8.532 1.00 43.42 N ATOM 148 CA ALA A 10 -10.038 1.468 -9.337 1.00 10.21 C ATOM 149 C ALA A 10 -11.026 0.608 -8.555 1.00 45.34 C ATOM 150 O ALA A 10 -12.232 0.851 -8.584 1.00 30.35 O ATOM 151 CB ALA A 10 -9.625 0.766 -10.622 1.00 32.21 C ATOM 0 H ALA A 10 -7.988 1.412 -8.903 1.00 43.42 H new ATOM 0 HA ALA A 10 -10.534 2.405 -9.592 1.00 10.21 H new ATOM 0 HB1 ALA A 10 -10.512 0.538 -11.213 1.00 32.21 H new ATOM 0 HB2 ALA A 10 -8.964 1.416 -11.195 1.00 32.21 H new ATOM 0 HB3 ALA A 10 -9.103 -0.160 -10.379 1.00 32.21 H new ATOM 157 N SER A 11 -10.505 -0.398 -7.859 1.00 55.52 N ATOM 158 CA SER A 11 -11.343 -1.297 -7.073 1.00 45.44 C ATOM 159 C SER A 11 -12.041 -0.542 -5.946 1.00 23.21 C ATOM 160 O SER A 11 -13.238 -0.715 -5.716 1.00 41.22 O ATOM 161 CB SER A 11 -10.501 -2.436 -6.495 1.00 71.14 C ATOM 162 OG SER A 11 -9.985 -3.262 -7.525 1.00 4.41 O ATOM 0 H SER A 11 -9.508 -0.611 -7.823 1.00 55.52 H new ATOM 0 HA SER A 11 -12.104 -1.715 -7.732 1.00 45.44 H new ATOM 0 HB2 SER A 11 -9.679 -2.024 -5.909 1.00 71.14 H new ATOM 0 HB3 SER A 11 -11.109 -3.033 -5.816 1.00 71.14 H new ATOM 0 HG SER A 11 -9.449 -3.981 -7.130 1.00 4.41 H new ATOM 168 N PHE A 12 -11.283 0.295 -5.245 1.00 53.10 N ATOM 169 CA PHE A 12 -11.828 1.076 -4.140 1.00 64.03 C ATOM 170 C PHE A 12 -12.752 2.175 -4.655 1.00 53.20 C ATOM 171 O PHE A 12 -13.667 2.610 -3.954 1.00 70.24 O ATOM 172 CB PHE A 12 -10.695 1.691 -3.316 1.00 42.41 C ATOM 173 CG PHE A 12 -10.092 0.741 -2.322 1.00 20.41 C ATOM 174 CD1 PHE A 12 -9.617 -0.497 -2.726 1.00 51.43 C ATOM 175 CD2 PHE A 12 -10.001 1.084 -0.983 1.00 23.14 C ATOM 176 CE1 PHE A 12 -9.061 -1.374 -1.814 1.00 54.20 C ATOM 177 CE2 PHE A 12 -9.446 0.211 -0.066 1.00 3.11 C ATOM 178 CZ PHE A 12 -8.977 -1.020 -0.482 1.00 3.32 C ATOM 0 H PHE A 12 -10.291 0.450 -5.422 1.00 53.10 H new ATOM 0 HA PHE A 12 -12.408 0.406 -3.505 1.00 64.03 H new ATOM 0 HB2 PHE A 12 -9.914 2.041 -3.991 1.00 42.41 H new ATOM 0 HB3 PHE A 12 -11.075 2.565 -2.787 1.00 42.41 H new ATOM 0 HD1 PHE A 12 -9.682 -0.780 -3.766 1.00 51.43 H new ATOM 0 HD2 PHE A 12 -10.368 2.044 -0.652 1.00 23.14 H new ATOM 0 HE1 PHE A 12 -8.693 -2.335 -2.143 1.00 54.20 H new ATOM 0 HE2 PHE A 12 -9.379 0.491 0.975 1.00 3.11 H new ATOM 0 HZ PHE A 12 -8.545 -1.704 0.233 1.00 3.32 H new ATOM 188 N ILE A 13 -12.507 2.620 -5.883 1.00 5.03 N ATOM 189 CA ILE A 13 -13.317 3.668 -6.492 1.00 22.45 C ATOM 190 C ILE A 13 -14.661 3.121 -6.959 1.00 35.04 C ATOM 191 O ILE A 13 -15.696 3.768 -6.798 1.00 55.14 O ATOM 192 CB ILE A 13 -12.594 4.314 -7.688 1.00 54.03 C ATOM 193 CG1 ILE A 13 -11.595 5.366 -7.201 1.00 74.35 C ATOM 194 CG2 ILE A 13 -13.603 4.935 -8.643 1.00 1.40 C ATOM 195 CD1 ILE A 13 -12.246 6.540 -6.504 1.00 61.11 C ATOM 0 H ILE A 13 -11.754 2.271 -6.476 1.00 5.03 H new ATOM 0 HA ILE A 13 -13.482 4.426 -5.726 1.00 22.45 H new ATOM 0 HB ILE A 13 -12.044 3.540 -8.223 1.00 54.03 H new ATOM 0 HG12 ILE A 13 -10.888 4.895 -6.518 1.00 74.35 H new ATOM 0 HG13 ILE A 13 -11.021 5.732 -8.052 1.00 74.35 H new ATOM 0 HG21 ILE A 13 -13.077 5.388 -9.484 1.00 1.40 H new ATOM 0 HG22 ILE A 13 -14.279 4.163 -9.011 1.00 1.40 H new ATOM 0 HG23 ILE A 13 -14.177 5.700 -8.119 1.00 1.40 H new ATOM 0 HD11 ILE A 13 -11.478 7.246 -6.186 1.00 61.11 H new ATOM 0 HD12 ILE A 13 -12.932 7.036 -7.190 1.00 61.11 H new ATOM 0 HD13 ILE A 13 -12.797 6.186 -5.633 1.00 61.11 H new ATOM 207 N VAL A 14 -14.639 1.924 -7.536 1.00 32.20 N ATOM 208 CA VAL A 14 -15.857 1.288 -8.024 1.00 60.30 C ATOM 209 C VAL A 14 -16.739 0.829 -6.868 1.00 41.40 C ATOM 210 O VAL A 14 -17.943 0.634 -7.032 1.00 52.13 O ATOM 211 CB VAL A 14 -15.537 0.078 -8.922 1.00 70.11 C ATOM 212 CG1 VAL A 14 -16.819 -0.587 -9.400 1.00 12.25 C ATOM 213 CG2 VAL A 14 -14.676 0.503 -10.102 1.00 11.52 C ATOM 0 H VAL A 14 -13.791 1.375 -7.677 1.00 32.20 H new ATOM 0 HA VAL A 14 -16.391 2.036 -8.610 1.00 60.30 H new ATOM 0 HB VAL A 14 -14.976 -0.649 -8.335 1.00 70.11 H new ATOM 0 HG11 VAL A 14 -16.573 -1.439 -10.033 1.00 12.25 H new ATOM 0 HG12 VAL A 14 -17.395 -0.928 -8.540 1.00 12.25 H new ATOM 0 HG13 VAL A 14 -17.410 0.130 -9.971 1.00 12.25 H new ATOM 0 HG21 VAL A 14 -14.460 -0.364 -10.726 1.00 11.52 H new ATOM 0 HG22 VAL A 14 -15.209 1.250 -10.691 1.00 11.52 H new ATOM 0 HG23 VAL A 14 -13.742 0.929 -9.736 1.00 11.52 H new ATOM 223 N ARG A 15 -16.131 0.660 -5.698 1.00 51.23 N ATOM 224 CA ARG A 15 -16.861 0.224 -4.514 1.00 50.10 C ATOM 225 C ARG A 15 -17.581 1.398 -3.856 1.00 61.23 C ATOM 226 O ARG A 15 -18.709 1.260 -3.382 1.00 72.12 O ATOM 227 CB ARG A 15 -15.907 -0.429 -3.512 1.00 42.24 C ATOM 228 CG ARG A 15 -15.724 0.373 -2.234 1.00 32.52 C ATOM 229 CD ARG A 15 -14.781 -0.327 -1.268 1.00 5.10 C ATOM 230 NE ARG A 15 -15.503 -1.059 -0.231 1.00 4.12 N ATOM 231 CZ ARG A 15 -14.904 -1.717 0.756 1.00 15.52 C ATOM 232 NH1 ARG A 15 -13.581 -1.733 0.840 1.00 74.20 N ATOM 233 NH2 ARG A 15 -15.630 -2.359 1.662 1.00 12.15 N ATOM 0 H ARG A 15 -15.135 0.818 -5.545 1.00 51.23 H new ATOM 0 HA ARG A 15 -17.606 -0.508 -4.826 1.00 50.10 H new ATOM 0 HB2 ARG A 15 -16.283 -1.420 -3.258 1.00 42.24 H new ATOM 0 HB3 ARG A 15 -14.935 -0.568 -3.986 1.00 42.24 H new ATOM 0 HG2 ARG A 15 -15.332 1.361 -2.476 1.00 32.52 H new ATOM 0 HG3 ARG A 15 -16.692 0.523 -1.755 1.00 32.52 H new ATOM 0 HD2 ARG A 15 -14.143 -1.016 -1.820 1.00 5.10 H new ATOM 0 HD3 ARG A 15 -14.127 0.410 -0.802 1.00 5.10 H new ATOM 0 HE ARG A 15 -16.522 -1.066 -0.266 1.00 4.12 H new ATOM 0 HH11 ARG A 15 -13.020 -1.239 0.146 1.00 74.20 H new ATOM 0 HH12 ARG A 15 -13.124 -2.239 1.599 1.00 74.20 H new ATOM 0 HH21 ARG A 15 -16.648 -2.348 1.601 1.00 12.15 H new ATOM 0 HH22 ARG A 15 -15.170 -2.864 2.419 1.00 12.15 H new ATOM 247 N CYS A 16 -16.921 2.550 -3.831 1.00 52.50 N ATOM 248 CA CYS A 16 -17.497 3.748 -3.230 1.00 55.22 C ATOM 249 C CYS A 16 -18.376 4.490 -4.232 1.00 51.20 C ATOM 250 O CYS A 16 -19.396 5.074 -3.866 1.00 24.24 O ATOM 251 CB CYS A 16 -16.390 4.672 -2.722 1.00 40.40 C ATOM 252 SG CYS A 16 -15.322 3.925 -1.469 1.00 43.03 S ATOM 0 H CYS A 16 -15.987 2.680 -4.220 1.00 52.50 H new ATOM 0 HA CYS A 16 -18.117 3.440 -2.388 1.00 55.22 H new ATOM 0 HB2 CYS A 16 -15.777 4.985 -3.567 1.00 40.40 H new ATOM 0 HB3 CYS A 16 -16.844 5.572 -2.307 1.00 40.40 H new ATOM 0 HG CYS A 16 -14.374 3.252 -2.052 1.00 43.03 H new ATOM 258 N ALA A 17 -17.972 4.465 -5.498 1.00 34.50 N ATOM 259 CA ALA A 17 -18.723 5.134 -6.553 1.00 1.32 C ATOM 260 C ALA A 17 -20.122 4.544 -6.691 1.00 61.41 C ATOM 261 O ALA A 17 -21.092 5.266 -6.922 1.00 43.03 O ATOM 262 CB ALA A 17 -17.975 5.040 -7.874 1.00 62.34 C ATOM 0 H ALA A 17 -17.129 3.989 -5.818 1.00 34.50 H new ATOM 0 HA ALA A 17 -18.826 6.184 -6.281 1.00 1.32 H new ATOM 0 HB1 ALA A 17 -18.547 5.544 -8.653 1.00 62.34 H new ATOM 0 HB2 ALA A 17 -17.000 5.517 -7.775 1.00 62.34 H new ATOM 0 HB3 ALA A 17 -17.841 3.992 -8.143 1.00 62.34 H new ATOM 268 N PHE A 18 -20.219 3.226 -6.549 1.00 34.10 N ATOM 269 CA PHE A 18 -21.500 2.538 -6.660 1.00 33.31 C ATOM 270 C PHE A 18 -22.357 2.780 -5.421 1.00 11.32 C ATOM 271 O PHE A 18 -23.571 2.955 -5.518 1.00 52.12 O ATOM 272 CB PHE A 18 -21.281 1.036 -6.856 1.00 53.23 C ATOM 273 CG PHE A 18 -22.437 0.344 -7.520 1.00 61.43 C ATOM 274 CD1 PHE A 18 -23.561 -0.010 -6.792 1.00 21.44 C ATOM 275 CD2 PHE A 18 -22.399 0.046 -8.873 1.00 41.10 C ATOM 276 CE1 PHE A 18 -24.626 -0.647 -7.400 1.00 33.54 C ATOM 277 CE2 PHE A 18 -23.461 -0.590 -9.486 1.00 73.34 C ATOM 278 CZ PHE A 18 -24.576 -0.939 -8.749 1.00 2.34 C ATOM 0 H PHE A 18 -19.426 2.613 -6.357 1.00 34.10 H new ATOM 0 HA PHE A 18 -22.025 2.939 -7.527 1.00 33.31 H new ATOM 0 HB2 PHE A 18 -20.383 0.883 -7.455 1.00 53.23 H new ATOM 0 HB3 PHE A 18 -21.100 0.574 -5.886 1.00 53.23 H new ATOM 0 HD1 PHE A 18 -23.606 0.215 -5.737 1.00 21.44 H new ATOM 0 HD2 PHE A 18 -21.529 0.314 -9.455 1.00 41.10 H new ATOM 0 HE1 PHE A 18 -25.497 -0.916 -6.821 1.00 33.54 H new ATOM 0 HE2 PHE A 18 -23.420 -0.814 -10.542 1.00 73.34 H new ATOM 0 HZ PHE A 18 -25.406 -1.439 -9.226 1.00 2.34 H new ATOM 288 N GLU A 19 -21.715 2.789 -4.257 1.00 21.31 N ATOM 289 CA GLU A 19 -22.418 3.008 -2.999 1.00 13.34 C ATOM 290 C GLU A 19 -22.754 4.485 -2.813 1.00 43.43 C ATOM 291 O GLU A 19 -23.724 4.834 -2.140 1.00 73.40 O ATOM 292 CB GLU A 19 -21.573 2.515 -1.823 1.00 25.41 C ATOM 293 CG GLU A 19 -22.030 3.051 -0.477 1.00 5.12 C ATOM 294 CD GLU A 19 -21.856 2.043 0.642 1.00 21.25 C ATOM 295 OE1 GLU A 19 -20.921 1.219 0.558 1.00 2.22 O ATOM 296 OE2 GLU A 19 -22.654 2.077 1.602 1.00 74.02 O ATOM 0 H GLU A 19 -20.710 2.647 -4.159 1.00 21.31 H new ATOM 0 HA GLU A 19 -23.349 2.442 -3.031 1.00 13.34 H new ATOM 0 HB2 GLU A 19 -21.600 1.426 -1.799 1.00 25.41 H new ATOM 0 HB3 GLU A 19 -20.535 2.804 -1.986 1.00 25.41 H new ATOM 0 HG2 GLU A 19 -21.466 3.953 -0.239 1.00 5.12 H new ATOM 0 HG3 GLU A 19 -23.079 3.339 -0.542 1.00 5.12 H new ATOM 303 N HIS A 20 -21.943 5.350 -3.415 1.00 51.21 N ATOM 304 CA HIS A 20 -22.153 6.790 -3.317 1.00 50.30 C ATOM 305 C HIS A 20 -23.377 7.217 -4.122 1.00 42.00 C ATOM 306 O HIS A 20 -24.102 8.131 -3.730 1.00 1.21 O ATOM 307 CB HIS A 20 -20.916 7.542 -3.810 1.00 53.01 C ATOM 308 CG HIS A 20 -20.994 9.023 -3.603 1.00 44.30 C ATOM 309 ND1 HIS A 20 -21.711 9.862 -4.430 1.00 1.35 N ATOM 310 CD2 HIS A 20 -20.440 9.815 -2.655 1.00 63.11 C ATOM 311 CE1 HIS A 20 -21.593 11.106 -4.000 1.00 13.01 C ATOM 312 NE2 HIS A 20 -20.827 11.105 -2.924 1.00 32.50 N ATOM 0 H HIS A 20 -21.135 5.079 -3.975 1.00 51.21 H new ATOM 0 HA HIS A 20 -22.325 7.036 -2.269 1.00 50.30 H new ATOM 0 HB2 HIS A 20 -20.037 7.157 -3.293 1.00 53.01 H new ATOM 0 HB3 HIS A 20 -20.776 7.339 -4.872 1.00 53.01 H new ATOM 0 HD2 HIS A 20 -19.811 9.492 -1.839 1.00 63.11 H new ATOM 0 HE1 HIS A 20 -22.046 11.976 -4.452 1.00 13.01 H new ATOM 0 HE2 HIS A 20 -20.566 11.928 -2.381 1.00 32.50 H new ATOM 320 N SER A 21 -23.600 6.549 -5.250 1.00 3.53 N ATOM 321 CA SER A 21 -24.733 6.863 -6.112 1.00 61.22 C ATOM 322 C SER A 21 -26.002 6.180 -5.611 1.00 50.21 C ATOM 323 O SER A 21 -27.097 6.735 -5.705 1.00 1.32 O ATOM 324 CB SER A 21 -24.441 6.430 -7.550 1.00 73.03 C ATOM 325 OG SER A 21 -23.217 6.977 -8.009 1.00 71.32 O ATOM 0 H SER A 21 -23.011 5.788 -5.588 1.00 3.53 H new ATOM 0 HA SER A 21 -24.888 7.942 -6.089 1.00 61.22 H new ATOM 0 HB2 SER A 21 -24.400 5.342 -7.604 1.00 73.03 H new ATOM 0 HB3 SER A 21 -25.253 6.751 -8.202 1.00 73.03 H new ATOM 0 HG SER A 21 -22.471 6.440 -7.670 1.00 71.32 H new ATOM 331 N ARG A 22 -25.846 4.972 -5.079 1.00 11.40 N ATOM 332 CA ARG A 22 -26.979 4.212 -4.564 1.00 4.41 C ATOM 333 C ARG A 22 -27.706 4.993 -3.473 1.00 22.32 C ATOM 334 O ARG A 22 -28.936 5.018 -3.429 1.00 21.55 O ATOM 335 CB ARG A 22 -26.508 2.865 -4.014 1.00 70.54 C ATOM 336 CG ARG A 22 -26.119 1.869 -5.095 1.00 34.52 C ATOM 337 CD ARG A 22 -27.147 0.755 -5.221 1.00 61.42 C ATOM 338 NE ARG A 22 -26.886 -0.339 -4.289 1.00 12.21 N ATOM 339 CZ ARG A 22 -27.461 -1.533 -4.377 1.00 53.13 C ATOM 340 NH1 ARG A 22 -28.325 -1.786 -5.351 1.00 62.11 N ATOM 341 NH2 ARG A 22 -27.173 -2.477 -3.491 1.00 23.13 N ATOM 0 H ARG A 22 -24.947 4.499 -4.993 1.00 11.40 H new ATOM 0 HA ARG A 22 -27.673 4.039 -5.387 1.00 4.41 H new ATOM 0 HB2 ARG A 22 -25.653 3.029 -3.358 1.00 70.54 H new ATOM 0 HB3 ARG A 22 -27.301 2.434 -3.403 1.00 70.54 H new ATOM 0 HG2 ARG A 22 -26.022 2.386 -6.050 1.00 34.52 H new ATOM 0 HG3 ARG A 22 -25.144 1.441 -4.863 1.00 34.52 H new ATOM 0 HD2 ARG A 22 -28.143 1.158 -5.037 1.00 61.42 H new ATOM 0 HD3 ARG A 22 -27.142 0.371 -6.241 1.00 61.42 H new ATOM 0 HE ARG A 22 -26.226 -0.177 -3.529 1.00 12.21 H new ATOM 0 HH11 ARG A 22 -28.549 -1.063 -6.035 1.00 62.11 H new ATOM 0 HH12 ARG A 22 -28.765 -2.704 -5.417 1.00 62.11 H new ATOM 0 HH21 ARG A 22 -26.509 -2.287 -2.741 1.00 23.13 H new ATOM 0 HH22 ARG A 22 -27.616 -3.393 -3.560 1.00 23.13 H new ATOM 355 N ARG A 23 -26.937 5.628 -2.594 1.00 70.13 N ATOM 356 CA ARG A 23 -27.508 6.407 -1.502 1.00 42.34 C ATOM 357 C ARG A 23 -28.414 7.512 -2.039 1.00 23.04 C ATOM 358 O ARG A 23 -29.333 7.962 -1.355 1.00 11.15 O ATOM 359 CB ARG A 23 -26.396 7.016 -0.646 1.00 62.30 C ATOM 360 CG ARG A 23 -26.844 8.217 0.170 1.00 2.03 C ATOM 361 CD ARG A 23 -26.040 8.349 1.454 1.00 10.14 C ATOM 362 NE ARG A 23 -26.799 7.910 2.623 1.00 43.24 N ATOM 363 CZ ARG A 23 -26.334 7.969 3.866 1.00 43.45 C ATOM 364 NH1 ARG A 23 -25.119 8.447 4.101 1.00 74.05 N ATOM 365 NH2 ARG A 23 -27.084 7.551 4.877 1.00 73.15 N ATOM 0 H ARG A 23 -25.917 5.618 -2.617 1.00 70.13 H new ATOM 0 HA ARG A 23 -28.107 5.737 -0.885 1.00 42.34 H new ATOM 0 HB2 ARG A 23 -26.009 6.253 0.029 1.00 62.30 H new ATOM 0 HB3 ARG A 23 -25.572 7.315 -1.294 1.00 62.30 H new ATOM 0 HG2 ARG A 23 -26.734 9.124 -0.425 1.00 2.03 H new ATOM 0 HG3 ARG A 23 -27.903 8.120 0.411 1.00 2.03 H new ATOM 0 HD2 ARG A 23 -25.127 7.759 1.372 1.00 10.14 H new ATOM 0 HD3 ARG A 23 -25.738 9.388 1.587 1.00 10.14 H new ATOM 0 HE ARG A 23 -27.737 7.538 2.477 1.00 43.24 H new ATOM 0 HH11 ARG A 23 -24.540 8.770 3.326 1.00 74.05 H new ATOM 0 HH12 ARG A 23 -24.764 8.491 5.056 1.00 74.05 H new ATOM 0 HH21 ARG A 23 -28.019 7.184 4.701 1.00 73.15 H new ATOM 0 HH22 ARG A 23 -26.726 7.597 5.831 1.00 73.15 H new ATOM 379 N PHE A 24 -28.147 7.945 -3.266 1.00 71.24 N ATOM 380 CA PHE A 24 -28.937 8.998 -3.894 1.00 61.21 C ATOM 381 C PHE A 24 -30.219 8.431 -4.495 1.00 75.44 C ATOM 382 O PHE A 24 -31.279 9.055 -4.431 1.00 0.12 O ATOM 383 CB PHE A 24 -28.118 9.700 -4.980 1.00 15.14 C ATOM 384 CG PHE A 24 -28.726 10.991 -5.447 1.00 54.44 C ATOM 385 CD1 PHE A 24 -29.874 10.991 -6.224 1.00 32.04 C ATOM 386 CD2 PHE A 24 -28.150 12.206 -5.111 1.00 34.33 C ATOM 387 CE1 PHE A 24 -30.435 12.178 -6.656 1.00 20.20 C ATOM 388 CE2 PHE A 24 -28.707 13.396 -5.540 1.00 20.12 C ATOM 389 CZ PHE A 24 -29.851 13.382 -6.313 1.00 35.23 C ATOM 0 H PHE A 24 -27.390 7.583 -3.846 1.00 71.24 H new ATOM 0 HA PHE A 24 -29.207 9.723 -3.126 1.00 61.21 H new ATOM 0 HB2 PHE A 24 -27.116 9.896 -4.599 1.00 15.14 H new ATOM 0 HB3 PHE A 24 -28.009 9.029 -5.832 1.00 15.14 H new ATOM 0 HD1 PHE A 24 -30.335 10.053 -6.495 1.00 32.04 H new ATOM 0 HD2 PHE A 24 -27.255 12.223 -4.507 1.00 34.33 H new ATOM 0 HE1 PHE A 24 -31.329 12.164 -7.261 1.00 20.20 H new ATOM 0 HE2 PHE A 24 -28.248 14.336 -5.271 1.00 20.12 H new ATOM 0 HZ PHE A 24 -30.288 14.311 -6.649 1.00 35.23 H new ATOM 399 N THR A 25 -30.116 7.242 -5.082 1.00 31.25 N ATOM 400 CA THR A 25 -31.266 6.590 -5.696 1.00 44.12 C ATOM 401 C THR A 25 -32.463 6.584 -4.753 1.00 55.34 C ATOM 402 O THR A 25 -33.570 6.963 -5.137 1.00 54.41 O ATOM 403 CB THR A 25 -30.939 5.140 -6.102 1.00 11.51 C ATOM 404 OG1 THR A 25 -31.713 4.766 -7.247 1.00 35.13 O ATOM 405 CG2 THR A 25 -31.222 4.181 -4.956 1.00 31.11 C ATOM 0 H THR A 25 -29.247 6.711 -5.145 1.00 31.25 H new ATOM 0 HA THR A 25 -31.514 7.163 -6.590 1.00 44.12 H new ATOM 0 HB THR A 25 -29.878 5.084 -6.347 1.00 11.51 H new ATOM 0 HG1 THR A 25 -31.498 3.844 -7.500 1.00 35.13 H new ATOM 0 HG21 THR A 25 -30.984 3.163 -5.266 1.00 31.11 H new ATOM 0 HG22 THR A 25 -30.610 4.451 -4.096 1.00 31.11 H new ATOM 0 HG23 THR A 25 -32.276 4.240 -4.684 1.00 31.11 H new TER 413 THR A 25