USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 343 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 15 ASN : amide:sc=-0.00141 X(o=-0.81,f=-0.32) USER MOD Set 1.2: A 52 ASN : amide:sc= -0.811 X(o=-0.81,f=-0.32) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= -1.04! K(o=-1!,f=-1.5) USER MOD Single : A 21 ASN : amide:sc= 0 K(o=0,f=-0.78) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 165:sc= 1.05 USER MOD Single : A 25 CYS SG : rot 180:sc= -0.0154 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.36 USER MOD Single : A 33 LYS NZ :NH3+ -109:sc= -2.96 (180deg=-9.75!) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 GLN : amide:sc= -0.0529 K(o=-0.053,f=-1.7!) USER MOD ----------------------------------------------------------------- ATOM 13 N LEU A 12 4.858 3.412 8.812 1.00 0.00 N ATOM 14 CA LEU A 12 4.056 3.434 7.558 1.00 0.00 C ATOM 15 C LEU A 12 2.624 2.964 7.863 1.00 0.00 C ATOM 16 O LEU A 12 2.419 2.149 8.740 1.00 0.00 O ATOM 17 CB LEU A 12 4.696 2.479 6.543 1.00 0.00 C ATOM 18 CG LEU A 12 6.214 2.681 6.511 1.00 0.00 C ATOM 19 CD1 LEU A 12 6.829 1.720 5.492 1.00 0.00 C ATOM 20 CD2 LEU A 12 6.533 4.123 6.107 1.00 0.00 C ATOM 0 HA LEU A 12 4.029 4.445 7.152 1.00 0.00 H new ATOM 0 HB2 LEU A 12 4.465 1.447 6.807 1.00 0.00 H new ATOM 0 HB3 LEU A 12 4.277 2.656 5.552 1.00 0.00 H new ATOM 0 HG LEU A 12 6.628 2.483 7.500 1.00 0.00 H new ATOM 0 HD11 LEU A 12 7.910 1.860 5.466 1.00 0.00 H new ATOM 0 HD12 LEU A 12 6.603 0.693 5.778 1.00 0.00 H new ATOM 0 HD13 LEU A 12 6.413 1.921 4.505 1.00 0.00 H new ATOM 0 HD21 LEU A 12 7.614 4.264 6.085 1.00 0.00 H new ATOM 0 HD22 LEU A 12 6.121 4.324 5.118 1.00 0.00 H new ATOM 0 HD23 LEU A 12 6.092 4.809 6.830 1.00 0.00 H new ATOM 32 N PRO A 13 1.632 3.454 7.148 1.00 0.00 N ATOM 33 CA PRO A 13 0.218 3.032 7.379 1.00 0.00 C ATOM 34 C PRO A 13 0.073 1.507 7.263 1.00 0.00 C ATOM 35 O PRO A 13 0.948 0.834 6.756 1.00 0.00 O ATOM 36 CB PRO A 13 -0.587 3.767 6.279 1.00 0.00 C ATOM 37 CG PRO A 13 0.429 4.254 5.288 1.00 0.00 C ATOM 38 CD PRO A 13 1.732 4.443 6.064 1.00 0.00 C ATOM 0 HA PRO A 13 -0.136 3.282 8.379 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -1.305 3.097 5.806 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -1.154 4.598 6.698 1.00 0.00 H new ATOM 0 HG2 PRO A 13 0.559 3.534 4.480 1.00 0.00 H new ATOM 0 HG3 PRO A 13 0.109 5.191 4.832 1.00 0.00 H new ATOM 0 HD2 PRO A 13 2.604 4.262 5.435 1.00 0.00 H new ATOM 0 HD3 PRO A 13 1.824 5.457 6.453 1.00 0.00 H new ATOM 46 N PRO A 14 -1.016 0.969 7.745 1.00 0.00 N ATOM 47 CA PRO A 14 -1.269 -0.502 7.708 1.00 0.00 C ATOM 48 C PRO A 14 -1.481 -1.020 6.280 1.00 0.00 C ATOM 49 O PRO A 14 -1.776 -0.267 5.373 1.00 0.00 O ATOM 50 CB PRO A 14 -2.537 -0.674 8.558 1.00 0.00 C ATOM 51 CG PRO A 14 -3.233 0.642 8.465 1.00 0.00 C ATOM 52 CD PRO A 14 -2.130 1.699 8.369 1.00 0.00 C ATOM 0 HA PRO A 14 -0.421 -1.074 8.085 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -3.163 -1.481 8.178 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -2.292 -0.921 9.591 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -3.884 0.678 7.592 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -3.862 0.813 9.339 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -2.441 2.551 7.765 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -1.857 2.086 9.351 1.00 0.00 H new ATOM 60 N ASN A 15 -1.330 -2.301 6.082 1.00 0.00 N ATOM 61 CA ASN A 15 -1.519 -2.884 4.722 1.00 0.00 C ATOM 62 C ASN A 15 -0.529 -2.255 3.738 1.00 0.00 C ATOM 63 O ASN A 15 -0.716 -2.318 2.539 1.00 0.00 O ATOM 64 CB ASN A 15 -2.952 -2.628 4.245 1.00 0.00 C ATOM 65 CG ASN A 15 -3.929 -2.893 5.391 1.00 0.00 C ATOM 66 OD1 ASN A 15 -4.101 -4.022 5.807 1.00 0.00 O ATOM 67 ND2 ASN A 15 -4.578 -1.895 5.924 1.00 0.00 N ATOM 0 H ASN A 15 -1.082 -2.973 6.808 1.00 0.00 H new ATOM 0 HA ASN A 15 -1.339 -3.958 4.769 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -3.052 -1.599 3.899 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -3.185 -3.274 3.398 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -5.230 -2.062 6.690 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -4.433 -0.948 5.575 1.00 0.00 H new ATOM 74 N LEU A 16 0.532 -1.663 4.234 1.00 0.00 N ATOM 75 CA LEU A 16 1.553 -1.041 3.330 1.00 0.00 C ATOM 76 C LEU A 16 2.945 -1.463 3.799 1.00 0.00 C ATOM 77 O LEU A 16 3.353 -1.174 4.906 1.00 0.00 O ATOM 78 CB LEU A 16 1.429 0.490 3.367 1.00 0.00 C ATOM 79 CG LEU A 16 2.606 1.140 2.613 1.00 0.00 C ATOM 80 CD1 LEU A 16 2.754 0.511 1.222 1.00 0.00 C ATOM 81 CD2 LEU A 16 2.361 2.649 2.465 1.00 0.00 C ATOM 0 H LEU A 16 0.736 -1.583 5.230 1.00 0.00 H new ATOM 0 HA LEU A 16 1.390 -1.376 2.306 1.00 0.00 H new ATOM 0 HB2 LEU A 16 0.485 0.796 2.916 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.415 0.836 4.401 1.00 0.00 H new ATOM 0 HG LEU A 16 3.521 0.973 3.182 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.588 0.978 0.698 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.942 -0.558 1.324 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.837 0.665 0.653 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.196 3.103 1.931 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.440 2.815 1.906 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.273 3.102 3.453 1.00 0.00 H new ATOM 93 N TYR A 17 3.667 -2.160 2.958 1.00 0.00 N ATOM 94 CA TYR A 17 5.037 -2.634 3.327 1.00 0.00 C ATOM 95 C TYR A 17 6.075 -1.955 2.441 1.00 0.00 C ATOM 96 O TYR A 17 5.748 -1.188 1.557 1.00 0.00 O ATOM 97 CB TYR A 17 5.120 -4.142 3.099 1.00 0.00 C ATOM 98 CG TYR A 17 4.098 -4.835 3.962 1.00 0.00 C ATOM 99 CD1 TYR A 17 4.381 -5.079 5.307 1.00 0.00 C ATOM 100 CD2 TYR A 17 2.871 -5.231 3.416 1.00 0.00 C ATOM 101 CE1 TYR A 17 3.433 -5.722 6.114 1.00 0.00 C ATOM 102 CE2 TYR A 17 1.922 -5.874 4.220 1.00 0.00 C ATOM 103 CZ TYR A 17 2.204 -6.120 5.571 1.00 0.00 C ATOM 104 OH TYR A 17 1.271 -6.753 6.367 1.00 0.00 O ATOM 0 H TYR A 17 3.362 -2.424 2.021 1.00 0.00 H new ATOM 0 HA TYR A 17 5.230 -2.393 4.372 1.00 0.00 H new ATOM 0 HB2 TYR A 17 4.942 -4.373 2.049 1.00 0.00 H new ATOM 0 HB3 TYR A 17 6.120 -4.503 3.339 1.00 0.00 H new ATOM 0 HD1 TYR A 17 5.329 -4.773 5.725 1.00 0.00 H new ATOM 0 HD2 TYR A 17 2.657 -5.040 2.375 1.00 0.00 H new ATOM 0 HE1 TYR A 17 3.650 -5.911 7.155 1.00 0.00 H new ATOM 0 HE2 TYR A 17 0.975 -6.180 3.800 1.00 0.00 H new ATOM 0 HH TYR A 17 0.474 -6.960 5.835 1.00 0.00 H new ATOM 114 N ILE A 18 7.330 -2.246 2.666 1.00 0.00 N ATOM 115 CA ILE A 18 8.406 -1.635 1.826 1.00 0.00 C ATOM 116 C ILE A 18 9.498 -2.673 1.558 1.00 0.00 C ATOM 117 O ILE A 18 9.763 -3.537 2.370 1.00 0.00 O ATOM 118 CB ILE A 18 8.998 -0.404 2.535 1.00 0.00 C ATOM 119 CG1 ILE A 18 9.759 0.451 1.510 1.00 0.00 C ATOM 120 CG2 ILE A 18 9.957 -0.837 3.651 1.00 0.00 C ATOM 121 CD1 ILE A 18 10.354 1.693 2.186 1.00 0.00 C ATOM 0 H ILE A 18 7.657 -2.880 3.395 1.00 0.00 H new ATOM 0 HA ILE A 18 7.981 -1.313 0.875 1.00 0.00 H new ATOM 0 HB ILE A 18 8.187 0.175 2.976 1.00 0.00 H new ATOM 0 HG12 ILE A 18 10.554 -0.139 1.054 1.00 0.00 H new ATOM 0 HG13 ILE A 18 9.086 0.753 0.708 1.00 0.00 H new ATOM 0 HG21 ILE A 18 10.366 0.046 4.142 1.00 0.00 H new ATOM 0 HG22 ILE A 18 9.417 -1.440 4.381 1.00 0.00 H new ATOM 0 HG23 ILE A 18 10.770 -1.425 3.225 1.00 0.00 H new ATOM 0 HD11 ILE A 18 10.890 2.288 1.447 1.00 0.00 H new ATOM 0 HD12 ILE A 18 9.552 2.290 2.620 1.00 0.00 H new ATOM 0 HD13 ILE A 18 11.043 1.384 2.972 1.00 0.00 H new ATOM 133 N ARG A 19 10.128 -2.589 0.420 1.00 0.00 N ATOM 134 CA ARG A 19 11.203 -3.565 0.076 1.00 0.00 C ATOM 135 C ARG A 19 12.556 -3.023 0.542 1.00 0.00 C ATOM 136 O ARG A 19 12.756 -1.829 0.646 1.00 0.00 O ATOM 137 CB ARG A 19 11.230 -3.759 -1.440 1.00 0.00 C ATOM 138 CG ARG A 19 12.215 -4.870 -1.799 1.00 0.00 C ATOM 139 CD ARG A 19 11.988 -5.298 -3.249 1.00 0.00 C ATOM 140 NE ARG A 19 11.792 -4.092 -4.101 1.00 0.00 N ATOM 141 CZ ARG A 19 11.893 -4.192 -5.399 1.00 0.00 C ATOM 142 NH1 ARG A 19 12.165 -5.346 -5.943 1.00 0.00 N ATOM 143 NH2 ARG A 19 11.720 -3.141 -6.152 1.00 0.00 N ATOM 0 H ARG A 19 9.944 -1.882 -0.292 1.00 0.00 H new ATOM 0 HA ARG A 19 11.007 -4.517 0.569 1.00 0.00 H new ATOM 0 HB2 ARG A 19 10.233 -4.012 -1.802 1.00 0.00 H new ATOM 0 HB3 ARG A 19 11.520 -2.830 -1.930 1.00 0.00 H new ATOM 0 HG2 ARG A 19 13.239 -4.520 -1.667 1.00 0.00 H new ATOM 0 HG3 ARG A 19 12.080 -5.721 -1.131 1.00 0.00 H new ATOM 0 HD2 ARG A 19 12.842 -5.874 -3.607 1.00 0.00 H new ATOM 0 HD3 ARG A 19 11.115 -5.948 -3.315 1.00 0.00 H new ATOM 0 HE ARG A 19 11.580 -3.191 -3.672 1.00 0.00 H new ATOM 0 HH11 ARG A 19 12.298 -6.168 -5.355 1.00 0.00 H new ATOM 0 HH12 ARG A 19 12.244 -5.426 -6.957 1.00 0.00 H new ATOM 0 HH21 ARG A 19 11.505 -2.239 -5.727 1.00 0.00 H new ATOM 0 HH22 ARG A 19 11.799 -3.221 -7.166 1.00 0.00 H new ATOM 157 N ASN A 20 13.491 -3.892 0.820 1.00 0.00 N ATOM 158 CA ASN A 20 14.830 -3.424 1.273 1.00 0.00 C ATOM 159 C ASN A 20 15.409 -2.478 0.220 1.00 0.00 C ATOM 160 O ASN A 20 16.391 -1.800 0.450 1.00 0.00 O ATOM 161 CB ASN A 20 15.762 -4.626 1.448 1.00 0.00 C ATOM 162 CG ASN A 20 17.004 -4.200 2.234 1.00 0.00 C ATOM 163 OD1 ASN A 20 17.264 -4.709 3.307 1.00 0.00 O ATOM 164 ND2 ASN A 20 17.788 -3.281 1.741 1.00 0.00 N ATOM 0 H ASN A 20 13.384 -4.904 0.753 1.00 0.00 H new ATOM 0 HA ASN A 20 14.735 -2.903 2.225 1.00 0.00 H new ATOM 0 HB2 ASN A 20 15.244 -5.428 1.974 1.00 0.00 H new ATOM 0 HB3 ASN A 20 16.052 -5.019 0.474 1.00 0.00 H new ATOM 0 HD21 ASN A 20 18.619 -2.990 2.256 1.00 0.00 H new ATOM 0 HD22 ASN A 20 17.570 -2.854 0.841 1.00 0.00 H new ATOM 171 N ASN A 21 14.801 -2.424 -0.935 1.00 0.00 N ATOM 172 CA ASN A 21 15.304 -1.525 -2.009 1.00 0.00 C ATOM 173 C ASN A 21 14.655 -0.150 -1.853 1.00 0.00 C ATOM 174 O ASN A 21 14.919 0.765 -2.609 1.00 0.00 O ATOM 175 CB ASN A 21 14.930 -2.114 -3.368 1.00 0.00 C ATOM 176 CG ASN A 21 15.827 -3.315 -3.670 1.00 0.00 C ATOM 177 OD1 ASN A 21 15.740 -4.334 -3.015 1.00 0.00 O ATOM 178 ND2 ASN A 21 16.693 -3.237 -4.643 1.00 0.00 N ATOM 0 H ASN A 21 13.973 -2.968 -1.180 1.00 0.00 H new ATOM 0 HA ASN A 21 16.387 -1.428 -1.938 1.00 0.00 H new ATOM 0 HB2 ASN A 21 13.884 -2.420 -3.368 1.00 0.00 H new ATOM 0 HB3 ASN A 21 15.042 -1.359 -4.146 1.00 0.00 H new ATOM 0 HD21 ASN A 21 17.297 -4.032 -4.853 1.00 0.00 H new ATOM 0 HD22 ASN A 21 16.766 -2.381 -5.193 1.00 0.00 H new ATOM 185 N GLY A 22 13.804 0.001 -0.874 1.00 0.00 N ATOM 186 CA GLY A 22 13.130 1.313 -0.656 1.00 0.00 C ATOM 187 C GLY A 22 11.885 1.407 -1.541 1.00 0.00 C ATOM 188 O GLY A 22 11.267 2.448 -1.645 1.00 0.00 O ATOM 0 H GLY A 22 13.546 -0.732 -0.213 1.00 0.00 H new ATOM 0 HA2 GLY A 22 12.852 1.420 0.392 1.00 0.00 H new ATOM 0 HA3 GLY A 22 13.816 2.128 -0.888 1.00 0.00 H new ATOM 192 N TYR A 23 11.506 0.327 -2.173 1.00 0.00 N ATOM 193 CA TYR A 23 10.293 0.358 -3.044 1.00 0.00 C ATOM 194 C TYR A 23 9.064 0.075 -2.174 1.00 0.00 C ATOM 195 O TYR A 23 9.018 -0.889 -1.436 1.00 0.00 O ATOM 196 CB TYR A 23 10.424 -0.714 -4.152 1.00 0.00 C ATOM 197 CG TYR A 23 10.900 -0.079 -5.444 1.00 0.00 C ATOM 198 CD1 TYR A 23 9.988 0.601 -6.261 1.00 0.00 C ATOM 199 CD2 TYR A 23 12.245 -0.170 -5.821 1.00 0.00 C ATOM 200 CE1 TYR A 23 10.422 1.190 -7.454 1.00 0.00 C ATOM 201 CE2 TYR A 23 12.678 0.419 -7.015 1.00 0.00 C ATOM 202 CZ TYR A 23 11.766 1.099 -7.832 1.00 0.00 C ATOM 203 OH TYR A 23 12.192 1.681 -9.008 1.00 0.00 O ATOM 0 H TYR A 23 11.983 -0.574 -2.124 1.00 0.00 H new ATOM 0 HA TYR A 23 10.190 1.335 -3.517 1.00 0.00 H new ATOM 0 HB2 TYR A 23 11.126 -1.487 -3.839 1.00 0.00 H new ATOM 0 HB3 TYR A 23 9.462 -1.202 -4.311 1.00 0.00 H new ATOM 0 HD1 TYR A 23 8.950 0.671 -5.970 1.00 0.00 H new ATOM 0 HD2 TYR A 23 12.948 -0.694 -5.191 1.00 0.00 H new ATOM 0 HE1 TYR A 23 9.719 1.715 -8.083 1.00 0.00 H new ATOM 0 HE2 TYR A 23 13.716 0.349 -7.306 1.00 0.00 H new ATOM 0 HH TYR A 23 13.153 1.526 -9.120 1.00 0.00 H new ATOM 213 N TYR A 24 8.075 0.920 -2.252 1.00 0.00 N ATOM 214 CA TYR A 24 6.849 0.721 -1.429 1.00 0.00 C ATOM 215 C TYR A 24 5.896 -0.248 -2.140 1.00 0.00 C ATOM 216 O TYR A 24 5.858 -0.320 -3.352 1.00 0.00 O ATOM 217 CB TYR A 24 6.164 2.074 -1.239 1.00 0.00 C ATOM 218 CG TYR A 24 6.934 2.890 -0.222 1.00 0.00 C ATOM 219 CD1 TYR A 24 6.926 2.509 1.126 1.00 0.00 C ATOM 220 CD2 TYR A 24 7.657 4.021 -0.624 1.00 0.00 C ATOM 221 CE1 TYR A 24 7.637 3.259 2.069 1.00 0.00 C ATOM 222 CE2 TYR A 24 8.370 4.771 0.321 1.00 0.00 C ATOM 223 CZ TYR A 24 8.359 4.389 1.667 1.00 0.00 C ATOM 224 OH TYR A 24 9.061 5.127 2.600 1.00 0.00 O ATOM 0 H TYR A 24 8.063 1.744 -2.853 1.00 0.00 H new ATOM 0 HA TYR A 24 7.117 0.300 -0.460 1.00 0.00 H new ATOM 0 HB2 TYR A 24 6.117 2.607 -2.189 1.00 0.00 H new ATOM 0 HB3 TYR A 24 5.137 1.930 -0.904 1.00 0.00 H new ATOM 0 HD1 TYR A 24 6.371 1.636 1.437 1.00 0.00 H new ATOM 0 HD2 TYR A 24 7.665 4.315 -1.663 1.00 0.00 H new ATOM 0 HE1 TYR A 24 7.629 2.966 3.108 1.00 0.00 H new ATOM 0 HE2 TYR A 24 8.927 5.643 0.011 1.00 0.00 H new ATOM 0 HH TYR A 24 9.691 5.721 2.141 1.00 0.00 H new ATOM 234 N CYS A 25 5.125 -1.000 -1.392 1.00 0.00 N ATOM 235 CA CYS A 25 4.175 -1.969 -2.024 1.00 0.00 C ATOM 236 C CYS A 25 2.949 -2.153 -1.120 1.00 0.00 C ATOM 237 O CYS A 25 3.071 -2.370 0.067 1.00 0.00 O ATOM 238 CB CYS A 25 4.875 -3.318 -2.216 1.00 0.00 C ATOM 239 SG CYS A 25 5.810 -3.728 -0.722 1.00 0.00 S ATOM 0 H CYS A 25 5.112 -0.985 -0.372 1.00 0.00 H new ATOM 0 HA CYS A 25 3.855 -1.583 -2.992 1.00 0.00 H new ATOM 0 HB2 CYS A 25 4.140 -4.096 -2.423 1.00 0.00 H new ATOM 0 HB3 CYS A 25 5.543 -3.274 -3.076 1.00 0.00 H new ATOM 0 HG CYS A 25 6.403 -4.874 -0.882 1.00 0.00 H new ATOM 245 N TYR A 26 1.763 -2.070 -1.675 1.00 0.00 N ATOM 246 CA TYR A 26 0.530 -2.236 -0.842 1.00 0.00 C ATOM 247 C TYR A 26 0.057 -3.688 -0.892 1.00 0.00 C ATOM 248 O TYR A 26 0.114 -4.336 -1.917 1.00 0.00 O ATOM 249 CB TYR A 26 -0.580 -1.340 -1.387 1.00 0.00 C ATOM 250 CG TYR A 26 -1.753 -1.363 -0.437 1.00 0.00 C ATOM 251 CD1 TYR A 26 -1.782 -0.488 0.653 1.00 0.00 C ATOM 252 CD2 TYR A 26 -2.811 -2.256 -0.648 1.00 0.00 C ATOM 253 CE1 TYR A 26 -2.869 -0.504 1.536 1.00 0.00 C ATOM 254 CE2 TYR A 26 -3.898 -2.273 0.235 1.00 0.00 C ATOM 255 CZ TYR A 26 -3.927 -1.397 1.327 1.00 0.00 C ATOM 256 OH TYR A 26 -5.000 -1.411 2.197 1.00 0.00 O ATOM 0 H TYR A 26 1.596 -1.895 -2.666 1.00 0.00 H new ATOM 0 HA TYR A 26 0.762 -1.961 0.187 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -0.214 -0.320 -1.506 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -0.890 -1.685 -2.374 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -0.966 0.201 0.814 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -2.789 -2.931 -1.491 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -2.891 0.172 2.378 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -4.714 -2.962 0.074 1.00 0.00 H new ATOM 0 HH TYR A 26 -5.647 -2.088 1.908 1.00 0.00 H new ATOM 266 N ARG A 27 -0.399 -4.203 0.219 1.00 0.00 N ATOM 267 CA ARG A 27 -0.870 -5.618 0.273 1.00 0.00 C ATOM 268 C ARG A 27 -2.401 -5.668 0.242 1.00 0.00 C ATOM 269 O ARG A 27 -3.067 -5.280 1.182 1.00 0.00 O ATOM 270 CB ARG A 27 -0.362 -6.207 1.580 1.00 0.00 C ATOM 271 CG ARG A 27 -0.724 -7.708 1.712 1.00 0.00 C ATOM 272 CD ARG A 27 0.525 -8.561 1.489 1.00 0.00 C ATOM 273 NE ARG A 27 0.117 -9.956 1.164 1.00 0.00 N ATOM 274 CZ ARG A 27 -0.616 -10.663 1.982 1.00 0.00 C ATOM 275 NH1 ARG A 27 -0.881 -10.221 3.182 1.00 0.00 N ATOM 276 NH2 ARG A 27 -1.050 -11.836 1.612 1.00 0.00 N ATOM 0 H ARG A 27 -0.466 -3.697 1.102 1.00 0.00 H new ATOM 0 HA ARG A 27 -0.497 -6.181 -0.583 1.00 0.00 H new ATOM 0 HB2 ARG A 27 0.720 -6.087 1.637 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -0.788 -5.655 2.418 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -1.140 -7.906 2.700 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -1.491 -7.972 0.984 1.00 0.00 H new ATOM 0 HD2 ARG A 27 1.122 -8.146 0.677 1.00 0.00 H new ATOM 0 HD3 ARG A 27 1.150 -8.551 2.382 1.00 0.00 H new ATOM 0 HE ARG A 27 0.417 -10.369 0.281 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -0.515 -9.319 3.485 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -1.454 -10.778 3.816 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -0.817 -12.198 0.687 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -1.623 -12.392 2.247 1.00 0.00 H new ATOM 290 N ASP A 28 -2.958 -6.146 -0.834 1.00 0.00 N ATOM 291 CA ASP A 28 -4.443 -6.230 -0.940 1.00 0.00 C ATOM 292 C ASP A 28 -4.962 -7.428 -0.120 1.00 0.00 C ATOM 293 O ASP A 28 -4.408 -8.506 -0.202 1.00 0.00 O ATOM 294 CB ASP A 28 -4.816 -6.444 -2.403 1.00 0.00 C ATOM 295 CG ASP A 28 -4.116 -5.393 -3.265 1.00 0.00 C ATOM 296 OD1 ASP A 28 -4.695 -4.338 -3.465 1.00 0.00 O ATOM 297 OD2 ASP A 28 -3.012 -5.661 -3.707 1.00 0.00 O ATOM 0 H ASP A 28 -2.447 -6.484 -1.650 1.00 0.00 H new ATOM 0 HA ASP A 28 -4.886 -5.310 -0.559 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -4.524 -7.445 -2.721 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -5.896 -6.372 -2.528 1.00 0.00 H new ATOM 302 N PRO A 29 -6.027 -7.271 0.642 1.00 0.00 N ATOM 303 CA PRO A 29 -6.604 -8.396 1.438 1.00 0.00 C ATOM 304 C PRO A 29 -7.506 -9.292 0.579 1.00 0.00 C ATOM 305 O PRO A 29 -8.280 -10.080 1.086 1.00 0.00 O ATOM 306 CB PRO A 29 -7.425 -7.675 2.507 1.00 0.00 C ATOM 307 CG PRO A 29 -7.919 -6.448 1.815 1.00 0.00 C ATOM 308 CD PRO A 29 -6.801 -6.027 0.849 1.00 0.00 C ATOM 0 HA PRO A 29 -5.840 -9.059 1.845 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -8.250 -8.293 2.861 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -6.817 -7.426 3.377 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -8.845 -6.650 1.276 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -8.134 -5.656 2.532 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -7.205 -5.646 -0.089 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -6.182 -5.237 1.273 1.00 0.00 H new ATOM 316 N ARG A 30 -7.414 -9.169 -0.718 1.00 0.00 N ATOM 317 CA ARG A 30 -8.265 -10.003 -1.615 1.00 0.00 C ATOM 318 C ARG A 30 -7.566 -11.337 -1.874 1.00 0.00 C ATOM 319 O ARG A 30 -7.994 -12.373 -1.406 1.00 0.00 O ATOM 320 CB ARG A 30 -8.474 -9.264 -2.946 1.00 0.00 C ATOM 321 CG ARG A 30 -9.681 -9.854 -3.702 1.00 0.00 C ATOM 322 CD ARG A 30 -10.975 -9.163 -3.259 1.00 0.00 C ATOM 323 NE ARG A 30 -10.894 -7.707 -3.569 1.00 0.00 N ATOM 324 CZ ARG A 30 -11.978 -6.982 -3.578 1.00 0.00 C ATOM 325 NH1 ARG A 30 -13.135 -7.533 -3.328 1.00 0.00 N ATOM 326 NH2 ARG A 30 -11.907 -5.705 -3.844 1.00 0.00 N ATOM 0 H ARG A 30 -6.784 -8.525 -1.196 1.00 0.00 H new ATOM 0 HA ARG A 30 -9.231 -10.184 -1.145 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -8.637 -8.203 -2.759 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -7.577 -9.345 -3.560 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -9.543 -9.729 -4.776 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -9.749 -10.925 -3.512 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -11.830 -9.607 -3.769 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -11.130 -9.310 -2.190 1.00 0.00 H new ATOM 0 HE ARG A 30 -9.991 -7.278 -3.774 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -13.191 -8.531 -3.125 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -13.982 -6.965 -3.335 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -11.004 -5.275 -4.045 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -12.755 -5.138 -3.851 1.00 0.00 H new ATOM 340 N THR A 31 -6.487 -11.316 -2.615 1.00 0.00 N ATOM 341 CA THR A 31 -5.738 -12.574 -2.916 1.00 0.00 C ATOM 342 C THR A 31 -4.460 -12.584 -2.075 1.00 0.00 C ATOM 343 O THR A 31 -3.855 -13.615 -1.856 1.00 0.00 O ATOM 344 CB THR A 31 -5.380 -12.620 -4.420 1.00 0.00 C ATOM 345 OG1 THR A 31 -3.989 -12.391 -4.595 1.00 0.00 O ATOM 346 CG2 THR A 31 -6.166 -11.550 -5.185 1.00 0.00 C ATOM 0 H THR A 31 -6.089 -10.473 -3.028 1.00 0.00 H new ATOM 0 HA THR A 31 -6.349 -13.444 -2.677 1.00 0.00 H new ATOM 0 HB THR A 31 -5.640 -13.605 -4.808 1.00 0.00 H new ATOM 0 HG1 THR A 31 -3.770 -12.423 -5.550 1.00 0.00 H new ATOM 0 HG21 THR A 31 -5.905 -11.593 -6.242 1.00 0.00 H new ATOM 0 HG22 THR A 31 -7.235 -11.730 -5.068 1.00 0.00 H new ATOM 0 HG23 THR A 31 -5.918 -10.565 -4.790 1.00 0.00 H new ATOM 354 N GLY A 32 -4.056 -11.439 -1.586 1.00 0.00 N ATOM 355 CA GLY A 32 -2.826 -11.364 -0.738 1.00 0.00 C ATOM 356 C GLY A 32 -1.614 -10.962 -1.584 1.00 0.00 C ATOM 357 O GLY A 32 -0.497 -10.956 -1.106 1.00 0.00 O ATOM 0 H GLY A 32 -4.528 -10.547 -1.738 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -2.973 -10.640 0.064 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -2.643 -12.329 -0.266 1.00 0.00 H new ATOM 361 N LYS A 33 -1.812 -10.619 -2.831 1.00 0.00 N ATOM 362 CA LYS A 33 -0.645 -10.215 -3.674 1.00 0.00 C ATOM 363 C LYS A 33 -0.221 -8.790 -3.304 1.00 0.00 C ATOM 364 O LYS A 33 -0.733 -8.209 -2.367 1.00 0.00 O ATOM 365 CB LYS A 33 -0.998 -10.329 -5.168 1.00 0.00 C ATOM 366 CG LYS A 33 -1.858 -9.151 -5.628 1.00 0.00 C ATOM 367 CD LYS A 33 -3.125 -9.068 -4.774 1.00 0.00 C ATOM 368 CE LYS A 33 -4.130 -8.123 -5.444 1.00 0.00 C ATOM 369 NZ LYS A 33 -5.444 -8.206 -4.746 1.00 0.00 N ATOM 0 H LYS A 33 -2.719 -10.601 -3.298 1.00 0.00 H new ATOM 0 HA LYS A 33 0.194 -10.885 -3.485 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -0.082 -10.366 -5.758 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -1.531 -11.263 -5.348 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -1.292 -8.223 -5.547 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -2.124 -9.271 -6.678 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -3.563 -10.059 -4.657 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -2.880 -8.707 -3.775 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -3.756 -7.100 -5.414 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -4.248 -8.389 -6.494 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -6.131 -8.692 -5.357 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -5.333 -8.737 -3.859 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -5.786 -7.247 -4.535 1.00 0.00 H new ATOM 383 N GLU A 34 0.723 -8.226 -4.024 1.00 0.00 N ATOM 384 CA GLU A 34 1.200 -6.840 -3.705 1.00 0.00 C ATOM 385 C GLU A 34 1.220 -5.980 -4.976 1.00 0.00 C ATOM 386 O GLU A 34 1.299 -6.483 -6.080 1.00 0.00 O ATOM 387 CB GLU A 34 2.619 -6.916 -3.116 1.00 0.00 C ATOM 388 CG GLU A 34 2.742 -8.150 -2.216 1.00 0.00 C ATOM 389 CD GLU A 34 2.919 -9.405 -3.075 1.00 0.00 C ATOM 390 OE1 GLU A 34 3.595 -9.316 -4.088 1.00 0.00 O ATOM 391 OE2 GLU A 34 2.375 -10.434 -2.707 1.00 0.00 O ATOM 0 H GLU A 34 1.184 -8.667 -4.820 1.00 0.00 H new ATOM 0 HA GLU A 34 0.522 -6.386 -2.982 1.00 0.00 H new ATOM 0 HB2 GLU A 34 3.354 -6.966 -3.919 1.00 0.00 H new ATOM 0 HB3 GLU A 34 2.834 -6.014 -2.543 1.00 0.00 H new ATOM 0 HG2 GLU A 34 3.592 -8.037 -1.543 1.00 0.00 H new ATOM 0 HG3 GLU A 34 1.853 -8.247 -1.593 1.00 0.00 H new ATOM 398 N PHE A 35 1.159 -4.681 -4.812 1.00 0.00 N ATOM 399 CA PHE A 35 1.182 -3.747 -5.985 1.00 0.00 C ATOM 400 C PHE A 35 2.443 -2.883 -5.908 1.00 0.00 C ATOM 401 O PHE A 35 2.714 -2.259 -4.904 1.00 0.00 O ATOM 402 CB PHE A 35 -0.054 -2.833 -5.930 1.00 0.00 C ATOM 403 CG PHE A 35 -1.235 -3.529 -6.568 1.00 0.00 C ATOM 404 CD1 PHE A 35 -1.211 -3.820 -7.936 1.00 0.00 C ATOM 405 CD2 PHE A 35 -2.348 -3.883 -5.797 1.00 0.00 C ATOM 406 CE1 PHE A 35 -2.298 -4.466 -8.535 1.00 0.00 C ATOM 407 CE2 PHE A 35 -3.437 -4.531 -6.394 1.00 0.00 C ATOM 408 CZ PHE A 35 -3.412 -4.822 -7.763 1.00 0.00 C ATOM 0 H PHE A 35 1.093 -4.221 -3.904 1.00 0.00 H new ATOM 0 HA PHE A 35 1.177 -4.319 -6.913 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -0.285 -2.580 -4.895 1.00 0.00 H new ATOM 0 HB3 PHE A 35 0.152 -1.897 -6.449 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -0.352 -3.546 -8.531 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -2.367 -3.656 -4.741 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -2.278 -4.690 -9.591 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -4.295 -4.806 -5.799 1.00 0.00 H new ATOM 0 HZ PHE A 35 -4.251 -5.321 -8.224 1.00 0.00 H new ATOM 418 N GLY A 36 3.208 -2.832 -6.963 1.00 0.00 N ATOM 419 CA GLY A 36 4.440 -1.993 -6.946 1.00 0.00 C ATOM 420 C GLY A 36 4.048 -0.530 -7.158 1.00 0.00 C ATOM 421 O GLY A 36 3.527 -0.162 -8.193 1.00 0.00 O ATOM 0 H GLY A 36 3.035 -3.333 -7.834 1.00 0.00 H new ATOM 0 HA2 GLY A 36 4.962 -2.109 -5.996 1.00 0.00 H new ATOM 0 HA3 GLY A 36 5.127 -2.316 -7.728 1.00 0.00 H new ATOM 425 N LEU A 37 4.290 0.312 -6.183 1.00 0.00 N ATOM 426 CA LEU A 37 3.926 1.757 -6.322 1.00 0.00 C ATOM 427 C LEU A 37 5.171 2.555 -6.713 1.00 0.00 C ATOM 428 O LEU A 37 5.244 3.133 -7.780 1.00 0.00 O ATOM 429 CB LEU A 37 3.382 2.280 -4.982 1.00 0.00 C ATOM 430 CG LEU A 37 2.535 1.202 -4.302 1.00 0.00 C ATOM 431 CD1 LEU A 37 1.938 1.764 -3.013 1.00 0.00 C ATOM 432 CD2 LEU A 37 1.399 0.765 -5.234 1.00 0.00 C ATOM 0 H LEU A 37 4.725 0.060 -5.295 1.00 0.00 H new ATOM 0 HA LEU A 37 3.162 1.870 -7.091 1.00 0.00 H new ATOM 0 HB2 LEU A 37 4.209 2.568 -4.332 1.00 0.00 H new ATOM 0 HB3 LEU A 37 2.781 3.174 -5.149 1.00 0.00 H new ATOM 0 HG LEU A 37 3.166 0.343 -4.074 1.00 0.00 H new ATOM 0 HD11 LEU A 37 1.334 0.997 -2.527 1.00 0.00 H new ATOM 0 HD12 LEU A 37 2.741 2.071 -2.344 1.00 0.00 H new ATOM 0 HD13 LEU A 37 1.312 2.625 -3.247 1.00 0.00 H new ATOM 0 HD21 LEU A 37 0.801 -0.002 -4.743 1.00 0.00 H new ATOM 0 HD22 LEU A 37 0.769 1.623 -5.467 1.00 0.00 H new ATOM 0 HD23 LEU A 37 1.819 0.363 -6.156 1.00 0.00 H new ATOM 444 N GLY A 38 6.149 2.586 -5.855 1.00 0.00 N ATOM 445 CA GLY A 38 7.393 3.340 -6.168 1.00 0.00 C ATOM 446 C GLY A 38 8.173 3.591 -4.877 1.00 0.00 C ATOM 447 O GLY A 38 7.827 3.092 -3.825 1.00 0.00 O ATOM 0 H GLY A 38 6.141 2.120 -4.947 1.00 0.00 H new ATOM 0 HA2 GLY A 38 8.005 2.777 -6.872 1.00 0.00 H new ATOM 0 HA3 GLY A 38 7.146 4.288 -6.647 1.00 0.00 H new ATOM 451 N ARG A 39 9.223 4.362 -4.948 1.00 0.00 N ATOM 452 CA ARG A 39 10.029 4.649 -3.727 1.00 0.00 C ATOM 453 C ARG A 39 9.518 5.938 -3.086 1.00 0.00 C ATOM 454 O ARG A 39 10.118 6.473 -2.174 1.00 0.00 O ATOM 455 CB ARG A 39 11.493 4.843 -4.112 1.00 0.00 C ATOM 456 CG ARG A 39 11.981 3.670 -4.971 1.00 0.00 C ATOM 457 CD ARG A 39 13.307 4.049 -5.632 1.00 0.00 C ATOM 458 NE ARG A 39 14.339 4.277 -4.579 1.00 0.00 N ATOM 459 CZ ARG A 39 15.602 4.335 -4.904 1.00 0.00 C ATOM 460 NH1 ARG A 39 15.963 4.210 -6.152 1.00 0.00 N ATOM 461 NH2 ARG A 39 16.506 4.523 -3.982 1.00 0.00 N ATOM 0 H ARG A 39 9.559 4.807 -5.802 1.00 0.00 H new ATOM 0 HA ARG A 39 9.939 3.816 -3.030 1.00 0.00 H new ATOM 0 HB2 ARG A 39 11.610 5.777 -4.661 1.00 0.00 H new ATOM 0 HB3 ARG A 39 12.104 4.923 -3.213 1.00 0.00 H new ATOM 0 HG2 ARG A 39 12.109 2.781 -4.354 1.00 0.00 H new ATOM 0 HG3 ARG A 39 11.239 3.426 -5.731 1.00 0.00 H new ATOM 0 HD2 ARG A 39 13.629 3.256 -6.307 1.00 0.00 H new ATOM 0 HD3 ARG A 39 13.182 4.949 -6.234 1.00 0.00 H new ATOM 0 HE ARG A 39 14.058 4.388 -3.605 1.00 0.00 H new ATOM 0 HH11 ARG A 39 15.258 4.067 -6.875 1.00 0.00 H new ATOM 0 HH12 ARG A 39 16.950 4.256 -6.404 1.00 0.00 H new ATOM 0 HH21 ARG A 39 16.226 4.625 -3.006 1.00 0.00 H new ATOM 0 HH22 ARG A 39 17.493 4.568 -4.237 1.00 0.00 H new ATOM 475 N ASP A 40 8.417 6.448 -3.567 1.00 0.00 N ATOM 476 CA ASP A 40 7.858 7.713 -3.003 1.00 0.00 C ATOM 477 C ASP A 40 6.817 7.387 -1.929 1.00 0.00 C ATOM 478 O ASP A 40 5.704 7.001 -2.219 1.00 0.00 O ATOM 479 CB ASP A 40 7.193 8.515 -4.125 1.00 0.00 C ATOM 480 CG ASP A 40 8.253 8.943 -5.142 1.00 0.00 C ATOM 481 OD1 ASP A 40 9.074 9.777 -4.797 1.00 0.00 O ATOM 482 OD2 ASP A 40 8.225 8.430 -6.248 1.00 0.00 O ATOM 0 H ASP A 40 7.877 6.042 -4.331 1.00 0.00 H new ATOM 0 HA ASP A 40 8.664 8.297 -2.558 1.00 0.00 H new ATOM 0 HB2 ASP A 40 6.427 7.912 -4.613 1.00 0.00 H new ATOM 0 HB3 ASP A 40 6.693 9.392 -3.713 1.00 0.00 H new ATOM 487 N ARG A 41 7.184 7.549 -0.687 1.00 0.00 N ATOM 488 CA ARG A 41 6.243 7.265 0.437 1.00 0.00 C ATOM 489 C ARG A 41 5.010 8.166 0.319 1.00 0.00 C ATOM 490 O ARG A 41 3.964 7.879 0.863 1.00 0.00 O ATOM 491 CB ARG A 41 6.976 7.547 1.757 1.00 0.00 C ATOM 492 CG ARG A 41 6.287 6.816 2.907 1.00 0.00 C ATOM 493 CD ARG A 41 6.823 7.346 4.237 1.00 0.00 C ATOM 494 NE ARG A 41 8.279 7.046 4.341 1.00 0.00 N ATOM 495 CZ ARG A 41 9.016 7.678 5.213 1.00 0.00 C ATOM 496 NH1 ARG A 41 8.481 8.586 5.983 1.00 0.00 N ATOM 497 NH2 ARG A 41 10.289 7.406 5.312 1.00 0.00 N ATOM 0 H ARG A 41 8.108 7.870 -0.398 1.00 0.00 H new ATOM 0 HA ARG A 41 5.916 6.226 0.405 1.00 0.00 H new ATOM 0 HB2 ARG A 41 8.014 7.225 1.681 1.00 0.00 H new ATOM 0 HB3 ARG A 41 6.989 8.619 1.953 1.00 0.00 H new ATOM 0 HG2 ARG A 41 5.208 6.963 2.852 1.00 0.00 H new ATOM 0 HG3 ARG A 41 6.467 5.744 2.831 1.00 0.00 H new ATOM 0 HD2 ARG A 41 6.657 8.421 4.306 1.00 0.00 H new ATOM 0 HD3 ARG A 41 6.286 6.886 5.067 1.00 0.00 H new ATOM 0 HE ARG A 41 8.700 6.346 3.730 1.00 0.00 H new ATOM 0 HH11 ARG A 41 7.487 8.801 5.903 1.00 0.00 H new ATOM 0 HH12 ARG A 41 9.057 9.080 6.665 1.00 0.00 H new ATOM 0 HH21 ARG A 41 10.708 6.699 4.708 1.00 0.00 H new ATOM 0 HH22 ARG A 41 10.865 7.900 5.994 1.00 0.00 H new ATOM 511 N ARG A 42 5.125 9.251 -0.394 1.00 0.00 N ATOM 512 CA ARG A 42 3.965 10.168 -0.557 1.00 0.00 C ATOM 513 C ARG A 42 2.997 9.571 -1.571 1.00 0.00 C ATOM 514 O ARG A 42 1.830 9.376 -1.298 1.00 0.00 O ATOM 515 CB ARG A 42 4.451 11.533 -1.053 1.00 0.00 C ATOM 516 CG ARG A 42 5.633 11.999 -0.198 1.00 0.00 C ATOM 517 CD ARG A 42 5.246 11.965 1.282 1.00 0.00 C ATOM 518 NE ARG A 42 3.837 12.424 1.439 1.00 0.00 N ATOM 519 CZ ARG A 42 3.194 12.194 2.552 1.00 0.00 C ATOM 520 NH1 ARG A 42 3.785 11.560 3.527 1.00 0.00 N ATOM 521 NH2 ARG A 42 1.960 12.597 2.687 1.00 0.00 N ATOM 0 H ARG A 42 5.977 9.543 -0.873 1.00 0.00 H new ATOM 0 HA ARG A 42 3.462 10.295 0.402 1.00 0.00 H new ATOM 0 HB2 ARG A 42 4.750 11.466 -2.099 1.00 0.00 H new ATOM 0 HB3 ARG A 42 3.641 12.260 -0.999 1.00 0.00 H new ATOM 0 HG2 ARG A 42 6.496 11.356 -0.373 1.00 0.00 H new ATOM 0 HG3 ARG A 42 5.925 13.009 -0.484 1.00 0.00 H new ATOM 0 HD2 ARG A 42 5.356 10.954 1.674 1.00 0.00 H new ATOM 0 HD3 ARG A 42 5.914 12.605 1.858 1.00 0.00 H new ATOM 0 HE ARG A 42 3.374 12.918 0.676 1.00 0.00 H new ATOM 0 HH11 ARG A 42 4.749 11.244 3.420 1.00 0.00 H new ATOM 0 HH12 ARG A 42 3.283 11.380 4.397 1.00 0.00 H new ATOM 0 HH21 ARG A 42 1.498 13.091 1.923 1.00 0.00 H new ATOM 0 HH22 ARG A 42 1.457 12.418 3.556 1.00 0.00 H new ATOM 535 N ILE A 43 3.479 9.283 -2.746 1.00 0.00 N ATOM 536 CA ILE A 43 2.595 8.703 -3.785 1.00 0.00 C ATOM 537 C ILE A 43 2.141 7.314 -3.340 1.00 0.00 C ATOM 538 O ILE A 43 1.023 6.909 -3.573 1.00 0.00 O ATOM 539 CB ILE A 43 3.358 8.599 -5.107 1.00 0.00 C ATOM 540 CG1 ILE A 43 4.016 9.945 -5.419 1.00 0.00 C ATOM 541 CG2 ILE A 43 2.389 8.233 -6.234 1.00 0.00 C ATOM 542 CD1 ILE A 43 4.751 9.859 -6.758 1.00 0.00 C ATOM 0 H ILE A 43 4.448 9.425 -3.029 1.00 0.00 H new ATOM 0 HA ILE A 43 1.724 9.343 -3.925 1.00 0.00 H new ATOM 0 HB ILE A 43 4.123 7.827 -5.024 1.00 0.00 H new ATOM 0 HG12 ILE A 43 3.261 10.730 -5.457 1.00 0.00 H new ATOM 0 HG13 ILE A 43 4.714 10.212 -4.626 1.00 0.00 H new ATOM 0 HG21 ILE A 43 2.935 8.160 -7.174 1.00 0.00 H new ATOM 0 HG22 ILE A 43 1.918 7.275 -6.012 1.00 0.00 H new ATOM 0 HG23 ILE A 43 1.622 9.003 -6.319 1.00 0.00 H new ATOM 0 HD11 ILE A 43 5.219 10.818 -6.978 1.00 0.00 H new ATOM 0 HD12 ILE A 43 5.517 9.086 -6.703 1.00 0.00 H new ATOM 0 HD13 ILE A 43 4.041 9.612 -7.547 1.00 0.00 H new ATOM 554 N ALA A 44 3.003 6.586 -2.694 1.00 0.00 N ATOM 555 CA ALA A 44 2.628 5.226 -2.225 1.00 0.00 C ATOM 556 C ALA A 44 1.542 5.343 -1.152 1.00 0.00 C ATOM 557 O ALA A 44 0.470 4.785 -1.280 1.00 0.00 O ATOM 558 CB ALA A 44 3.873 4.547 -1.649 1.00 0.00 C ATOM 0 H ALA A 44 3.955 6.875 -2.469 1.00 0.00 H new ATOM 0 HA ALA A 44 2.241 4.631 -3.052 1.00 0.00 H new ATOM 0 HB1 ALA A 44 3.614 3.547 -1.300 1.00 0.00 H new ATOM 0 HB2 ALA A 44 4.638 4.475 -2.422 1.00 0.00 H new ATOM 0 HB3 ALA A 44 4.255 5.135 -0.814 1.00 0.00 H new ATOM 564 N ILE A 45 1.805 6.065 -0.100 1.00 0.00 N ATOM 565 CA ILE A 45 0.780 6.215 0.965 1.00 0.00 C ATOM 566 C ILE A 45 -0.525 6.709 0.325 1.00 0.00 C ATOM 567 O ILE A 45 -1.605 6.308 0.708 1.00 0.00 O ATOM 568 CB ILE A 45 1.277 7.221 2.021 1.00 0.00 C ATOM 569 CG1 ILE A 45 2.339 6.542 2.898 1.00 0.00 C ATOM 570 CG2 ILE A 45 0.105 7.680 2.898 1.00 0.00 C ATOM 571 CD1 ILE A 45 2.922 7.545 3.903 1.00 0.00 C ATOM 0 H ILE A 45 2.683 6.556 0.067 1.00 0.00 H new ATOM 0 HA ILE A 45 0.602 5.258 1.456 1.00 0.00 H new ATOM 0 HB ILE A 45 1.708 8.089 1.522 1.00 0.00 H new ATOM 0 HG12 ILE A 45 1.897 5.700 3.430 1.00 0.00 H new ATOM 0 HG13 ILE A 45 3.135 6.141 2.271 1.00 0.00 H new ATOM 0 HG21 ILE A 45 0.464 8.391 3.642 1.00 0.00 H new ATOM 0 HG22 ILE A 45 -0.651 8.158 2.275 1.00 0.00 H new ATOM 0 HG23 ILE A 45 -0.332 6.818 3.401 1.00 0.00 H new ATOM 0 HD11 ILE A 45 3.673 7.049 4.518 1.00 0.00 H new ATOM 0 HD12 ILE A 45 3.383 8.373 3.365 1.00 0.00 H new ATOM 0 HD13 ILE A 45 2.125 7.926 4.541 1.00 0.00 H new ATOM 583 N THR A 46 -0.434 7.570 -0.650 1.00 0.00 N ATOM 584 CA THR A 46 -1.670 8.079 -1.308 1.00 0.00 C ATOM 585 C THR A 46 -2.508 6.889 -1.794 1.00 0.00 C ATOM 586 O THR A 46 -3.668 6.764 -1.465 1.00 0.00 O ATOM 587 CB THR A 46 -1.270 8.996 -2.485 1.00 0.00 C ATOM 588 OG1 THR A 46 -1.186 10.334 -2.016 1.00 0.00 O ATOM 589 CG2 THR A 46 -2.301 8.928 -3.623 1.00 0.00 C ATOM 0 H THR A 46 0.441 7.943 -1.019 1.00 0.00 H new ATOM 0 HA THR A 46 -2.269 8.657 -0.604 1.00 0.00 H new ATOM 0 HB THR A 46 -0.309 8.660 -2.874 1.00 0.00 H new ATOM 0 HG1 THR A 46 -0.931 10.924 -2.755 1.00 0.00 H new ATOM 0 HG21 THR A 46 -1.990 9.585 -4.436 1.00 0.00 H new ATOM 0 HG22 THR A 46 -2.371 7.904 -3.990 1.00 0.00 H new ATOM 0 HG23 THR A 46 -3.275 9.247 -3.251 1.00 0.00 H new ATOM 597 N GLU A 47 -1.931 6.028 -2.580 1.00 0.00 N ATOM 598 CA GLU A 47 -2.693 4.855 -3.101 1.00 0.00 C ATOM 599 C GLU A 47 -3.117 3.961 -1.939 1.00 0.00 C ATOM 600 O GLU A 47 -4.236 3.491 -1.876 1.00 0.00 O ATOM 601 CB GLU A 47 -1.801 4.051 -4.049 1.00 0.00 C ATOM 602 CG GLU A 47 -1.208 4.975 -5.111 1.00 0.00 C ATOM 603 CD GLU A 47 -2.313 5.448 -6.057 1.00 0.00 C ATOM 604 OE1 GLU A 47 -2.968 4.601 -6.641 1.00 0.00 O ATOM 605 OE2 GLU A 47 -2.484 6.650 -6.182 1.00 0.00 O ATOM 0 H GLU A 47 -0.960 6.083 -2.887 1.00 0.00 H new ATOM 0 HA GLU A 47 -3.577 5.208 -3.633 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -1.002 3.567 -3.488 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -2.381 3.260 -4.525 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -0.731 5.832 -4.636 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -0.435 4.451 -5.673 1.00 0.00 H new ATOM 612 N ALA A 48 -2.228 3.722 -1.024 1.00 0.00 N ATOM 613 CA ALA A 48 -2.568 2.852 0.141 1.00 0.00 C ATOM 614 C ALA A 48 -3.798 3.413 0.861 1.00 0.00 C ATOM 615 O ALA A 48 -4.676 2.681 1.273 1.00 0.00 O ATOM 616 CB ALA A 48 -1.389 2.826 1.112 1.00 0.00 C ATOM 0 H ALA A 48 -1.277 4.090 -1.027 1.00 0.00 H new ATOM 0 HA ALA A 48 -2.781 1.843 -0.212 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -1.633 2.192 1.964 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -0.509 2.430 0.605 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -1.182 3.838 1.460 1.00 0.00 H new ATOM 622 N ILE A 49 -3.864 4.706 1.024 1.00 0.00 N ATOM 623 CA ILE A 49 -5.030 5.317 1.727 1.00 0.00 C ATOM 624 C ILE A 49 -6.329 4.977 0.985 1.00 0.00 C ATOM 625 O ILE A 49 -7.341 4.689 1.594 1.00 0.00 O ATOM 626 CB ILE A 49 -4.838 6.838 1.800 1.00 0.00 C ATOM 627 CG1 ILE A 49 -3.738 7.150 2.818 1.00 0.00 C ATOM 628 CG2 ILE A 49 -6.140 7.516 2.243 1.00 0.00 C ATOM 629 CD1 ILE A 49 -3.291 8.605 2.662 1.00 0.00 C ATOM 0 H ILE A 49 -3.159 5.368 0.700 1.00 0.00 H new ATOM 0 HA ILE A 49 -5.097 4.916 2.738 1.00 0.00 H new ATOM 0 HB ILE A 49 -4.560 7.213 0.815 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -4.106 6.979 3.830 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -2.891 6.481 2.669 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -5.991 8.595 2.291 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -6.930 7.291 1.526 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -6.427 7.145 3.227 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -2.508 8.825 3.388 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -2.906 8.761 1.654 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -4.140 9.267 2.833 1.00 0.00 H new ATOM 641 N GLN A 50 -6.315 5.002 -0.318 1.00 0.00 N ATOM 642 CA GLN A 50 -7.558 4.673 -1.075 1.00 0.00 C ATOM 643 C GLN A 50 -7.950 3.237 -0.758 1.00 0.00 C ATOM 644 O GLN A 50 -9.101 2.928 -0.520 1.00 0.00 O ATOM 645 CB GLN A 50 -7.306 4.797 -2.579 1.00 0.00 C ATOM 646 CG GLN A 50 -6.665 6.147 -2.884 1.00 0.00 C ATOM 647 CD GLN A 50 -7.668 7.265 -2.597 1.00 0.00 C ATOM 648 OE1 GLN A 50 -8.864 7.047 -2.624 1.00 0.00 O ATOM 649 NE2 GLN A 50 -7.231 8.463 -2.321 1.00 0.00 N ATOM 0 H GLN A 50 -5.503 5.234 -0.890 1.00 0.00 H new ATOM 0 HA GLN A 50 -8.352 5.362 -0.788 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -6.655 3.990 -2.916 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -8.245 4.698 -3.124 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -5.770 6.282 -2.276 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -6.351 6.185 -3.927 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -6.228 8.647 -2.298 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -7.892 9.215 -2.128 1.00 0.00 H new ATOM 658 N ALA A 51 -6.994 2.359 -0.747 1.00 0.00 N ATOM 659 CA ALA A 51 -7.295 0.937 -0.440 1.00 0.00 C ATOM 660 C ALA A 51 -7.790 0.834 1.002 1.00 0.00 C ATOM 661 O ALA A 51 -8.628 0.017 1.322 1.00 0.00 O ATOM 662 CB ALA A 51 -6.030 0.094 -0.612 1.00 0.00 C ATOM 0 H ALA A 51 -6.013 2.564 -0.938 1.00 0.00 H new ATOM 0 HA ALA A 51 -8.063 0.568 -1.120 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -6.254 -0.949 -0.386 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -5.676 0.175 -1.640 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -5.257 0.454 0.067 1.00 0.00 H new ATOM 668 N ASN A 52 -7.280 1.660 1.875 1.00 0.00 N ATOM 669 CA ASN A 52 -7.725 1.606 3.293 1.00 0.00 C ATOM 670 C ASN A 52 -9.208 1.975 3.373 1.00 0.00 C ATOM 671 O ASN A 52 -9.948 1.431 4.168 1.00 0.00 O ATOM 672 CB ASN A 52 -6.901 2.601 4.118 1.00 0.00 C ATOM 673 CG ASN A 52 -5.550 1.979 4.490 1.00 0.00 C ATOM 674 OD1 ASN A 52 -5.498 0.900 5.045 1.00 0.00 O ATOM 675 ND2 ASN A 52 -4.450 2.621 4.207 1.00 0.00 N ATOM 0 H ASN A 52 -6.576 2.368 1.666 1.00 0.00 H new ATOM 0 HA ASN A 52 -7.581 0.600 3.687 1.00 0.00 H new ATOM 0 HB2 ASN A 52 -6.745 3.517 3.548 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -7.445 2.876 5.021 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -3.546 2.217 4.452 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -4.494 3.527 3.741 1.00 0.00 H new ATOM 682 N ILE A 53 -9.648 2.889 2.557 1.00 0.00 N ATOM 683 CA ILE A 53 -11.084 3.278 2.595 1.00 0.00 C ATOM 684 C ILE A 53 -11.922 2.106 2.088 1.00 0.00 C ATOM 685 O ILE A 53 -13.076 1.954 2.439 1.00 0.00 O ATOM 686 CB ILE A 53 -11.313 4.503 1.706 1.00 0.00 C ATOM 687 CG1 ILE A 53 -10.541 5.697 2.279 1.00 0.00 C ATOM 688 CG2 ILE A 53 -12.807 4.834 1.670 1.00 0.00 C ATOM 689 CD1 ILE A 53 -10.546 6.848 1.269 1.00 0.00 C ATOM 0 H ILE A 53 -9.079 3.382 1.868 1.00 0.00 H new ATOM 0 HA ILE A 53 -11.374 3.527 3.616 1.00 0.00 H new ATOM 0 HB ILE A 53 -10.963 4.292 0.696 1.00 0.00 H new ATOM 0 HG12 ILE A 53 -10.995 6.020 3.216 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -9.516 5.404 2.506 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -12.971 5.706 1.037 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -13.358 3.984 1.267 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -13.157 5.047 2.680 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -9.996 7.695 1.680 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -10.072 6.522 0.343 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -11.574 7.148 1.064 1.00 0.00 H new