USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=9 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= -0.0869 X(o=-0.087,f=-0.27) USER MOD Set 1.2: A 26 TYR OH : rot 30:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= -0.152 X(o=-0.15,f=-0.15) USER MOD Single : A 21 ASN : amide:sc= -0.13 K(o=-0.13,f=-1.4) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot -177:sc= -0.165 USER MOD Single : A 25 CYS SG : rot 18:sc= 0.892 USER MOD Single : A 31 THR OG1 : rot -170:sc= -0.365 USER MOD Single : A 33 LYS NZ :NH3+ -162:sc= -0.0156 (180deg=-0.569) USER MOD Single : A 46 THR OG1 : rot 89:sc= 0.0292 USER MOD Single : A 50 GLN : amide:sc= -0.058 X(o=-0.058,f=0) USER MOD Single : A 52 ASN :FLIP amide:sc= -0.971 F(o=-1.7,f=-0.97) USER MOD ----------------------------------------------------------------- ATOM 13 N LEU A 12 4.474 3.044 9.228 1.00 0.00 N ATOM 14 CA LEU A 12 3.850 3.327 7.904 1.00 0.00 C ATOM 15 C LEU A 12 2.397 2.824 7.898 1.00 0.00 C ATOM 16 O LEU A 12 2.082 1.853 8.558 1.00 0.00 O ATOM 17 CB LEU A 12 4.621 2.569 6.815 1.00 0.00 C ATOM 18 CG LEU A 12 6.124 2.847 6.918 1.00 0.00 C ATOM 19 CD1 LEU A 12 6.856 1.983 5.885 1.00 0.00 C ATOM 20 CD2 LEU A 12 6.403 4.332 6.639 1.00 0.00 C ATOM 0 HA LEU A 12 3.875 4.401 7.719 1.00 0.00 H new ATOM 0 HB2 LEU A 12 4.437 1.499 6.911 1.00 0.00 H new ATOM 0 HB3 LEU A 12 4.258 2.868 5.832 1.00 0.00 H new ATOM 0 HG LEU A 12 6.474 2.606 7.922 1.00 0.00 H new ATOM 0 HD11 LEU A 12 7.928 2.171 5.947 1.00 0.00 H new ATOM 0 HD12 LEU A 12 6.660 0.930 6.087 1.00 0.00 H new ATOM 0 HD13 LEU A 12 6.501 2.233 4.885 1.00 0.00 H new ATOM 0 HD21 LEU A 12 7.474 4.521 6.714 1.00 0.00 H new ATOM 0 HD22 LEU A 12 6.059 4.585 5.636 1.00 0.00 H new ATOM 0 HD23 LEU A 12 5.874 4.945 7.369 1.00 0.00 H new ATOM 32 N PRO A 13 1.523 3.455 7.142 1.00 0.00 N ATOM 33 CA PRO A 13 0.097 3.032 7.034 1.00 0.00 C ATOM 34 C PRO A 13 -0.066 1.503 7.123 1.00 0.00 C ATOM 35 O PRO A 13 0.865 0.764 6.873 1.00 0.00 O ATOM 36 CB PRO A 13 -0.283 3.539 5.640 1.00 0.00 C ATOM 37 CG PRO A 13 0.491 4.811 5.480 1.00 0.00 C ATOM 38 CD PRO A 13 1.781 4.649 6.311 1.00 0.00 C ATOM 0 HA PRO A 13 -0.525 3.422 7.840 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -0.020 2.815 4.869 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -1.356 3.714 5.560 1.00 0.00 H new ATOM 0 HG2 PRO A 13 0.726 4.992 4.431 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -0.090 5.665 5.829 1.00 0.00 H new ATOM 0 HD2 PRO A 13 2.653 4.510 5.672 1.00 0.00 H new ATOM 0 HD3 PRO A 13 1.973 5.529 6.925 1.00 0.00 H new ATOM 46 N PRO A 14 -1.234 1.030 7.473 1.00 0.00 N ATOM 47 CA PRO A 14 -1.495 -0.434 7.586 1.00 0.00 C ATOM 48 C PRO A 14 -1.474 -1.132 6.216 1.00 0.00 C ATOM 49 O PRO A 14 -1.638 -0.507 5.187 1.00 0.00 O ATOM 50 CB PRO A 14 -2.888 -0.511 8.232 1.00 0.00 C ATOM 51 CG PRO A 14 -3.546 0.780 7.877 1.00 0.00 C ATOM 52 CD PRO A 14 -2.429 1.823 7.805 1.00 0.00 C ATOM 0 HA PRO A 14 -0.729 -0.944 8.170 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -3.454 -1.361 7.851 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -2.816 -0.634 9.313 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -4.067 0.702 6.923 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -4.289 1.057 8.625 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -2.633 2.577 7.045 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -2.310 2.349 8.752 1.00 0.00 H new ATOM 60 N ASN A 15 -1.273 -2.421 6.205 1.00 0.00 N ATOM 61 CA ASN A 15 -1.239 -3.167 4.913 1.00 0.00 C ATOM 62 C ASN A 15 -0.225 -2.523 3.956 1.00 0.00 C ATOM 63 O ASN A 15 -0.277 -2.729 2.761 1.00 0.00 O ATOM 64 CB ASN A 15 -2.632 -3.145 4.275 1.00 0.00 C ATOM 65 CG ASN A 15 -3.696 -3.330 5.359 1.00 0.00 C ATOM 66 OD1 ASN A 15 -3.558 -4.170 6.226 1.00 0.00 O ATOM 67 ND2 ASN A 15 -4.760 -2.574 5.345 1.00 0.00 N ATOM 0 H ASN A 15 -1.130 -2.993 7.038 1.00 0.00 H new ATOM 0 HA ASN A 15 -0.939 -4.197 5.105 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -2.790 -2.201 3.754 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -2.715 -3.937 3.531 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -5.476 -2.688 6.062 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -4.875 -1.869 4.617 1.00 0.00 H new ATOM 74 N LEU A 16 0.702 -1.752 4.477 1.00 0.00 N ATOM 75 CA LEU A 16 1.738 -1.098 3.610 1.00 0.00 C ATOM 76 C LEU A 16 3.118 -1.430 4.166 1.00 0.00 C ATOM 77 O LEU A 16 3.398 -1.201 5.327 1.00 0.00 O ATOM 78 CB LEU A 16 1.524 0.424 3.605 1.00 0.00 C ATOM 79 CG LEU A 16 2.694 1.134 2.908 1.00 0.00 C ATOM 80 CD1 LEU A 16 2.849 0.611 1.473 1.00 0.00 C ATOM 81 CD2 LEU A 16 2.414 2.637 2.879 1.00 0.00 C ATOM 0 H LEU A 16 0.786 -1.546 5.472 1.00 0.00 H new ATOM 0 HA LEU A 16 1.655 -1.465 2.587 1.00 0.00 H new ATOM 0 HB2 LEU A 16 0.591 0.663 3.095 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.430 0.786 4.629 1.00 0.00 H new ATOM 0 HG LEU A 16 3.616 0.937 3.454 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.681 1.121 0.988 1.00 0.00 H new ATOM 0 HD12 LEU A 16 3.044 -0.461 1.496 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.932 0.801 0.915 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.239 3.151 2.386 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.490 2.825 2.331 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.313 3.008 3.899 1.00 0.00 H new ATOM 93 N TYR A 17 3.977 -1.981 3.348 1.00 0.00 N ATOM 94 CA TYR A 17 5.350 -2.355 3.815 1.00 0.00 C ATOM 95 C TYR A 17 6.407 -1.644 2.984 1.00 0.00 C ATOM 96 O TYR A 17 6.118 -0.767 2.195 1.00 0.00 O ATOM 97 CB TYR A 17 5.538 -3.856 3.651 1.00 0.00 C ATOM 98 CG TYR A 17 4.412 -4.568 4.349 1.00 0.00 C ATOM 99 CD1 TYR A 17 3.173 -4.705 3.716 1.00 0.00 C ATOM 100 CD2 TYR A 17 4.611 -5.084 5.629 1.00 0.00 C ATOM 101 CE1 TYR A 17 2.126 -5.365 4.366 1.00 0.00 C ATOM 102 CE2 TYR A 17 3.565 -5.746 6.284 1.00 0.00 C ATOM 103 CZ TYR A 17 2.321 -5.887 5.651 1.00 0.00 C ATOM 104 OH TYR A 17 1.288 -6.538 6.296 1.00 0.00 O ATOM 0 H TYR A 17 3.786 -2.190 2.368 1.00 0.00 H new ATOM 0 HA TYR A 17 5.456 -2.064 4.860 1.00 0.00 H new ATOM 0 HB2 TYR A 17 5.553 -4.121 2.594 1.00 0.00 H new ATOM 0 HB3 TYR A 17 6.496 -4.164 4.070 1.00 0.00 H new ATOM 0 HD1 TYR A 17 3.025 -4.301 2.725 1.00 0.00 H new ATOM 0 HD2 TYR A 17 5.570 -4.973 6.114 1.00 0.00 H new ATOM 0 HE1 TYR A 17 1.168 -5.472 3.878 1.00 0.00 H new ATOM 0 HE2 TYR A 17 3.716 -6.147 7.275 1.00 0.00 H new ATOM 0 HH TYR A 17 1.591 -6.839 7.178 1.00 0.00 H new ATOM 114 N ILE A 18 7.641 -2.031 3.169 1.00 0.00 N ATOM 115 CA ILE A 18 8.771 -1.406 2.408 1.00 0.00 C ATOM 116 C ILE A 18 9.600 -2.525 1.747 1.00 0.00 C ATOM 117 O ILE A 18 9.803 -3.576 2.323 1.00 0.00 O ATOM 118 CB ILE A 18 9.624 -0.567 3.403 1.00 0.00 C ATOM 119 CG1 ILE A 18 10.044 0.775 2.774 1.00 0.00 C ATOM 120 CG2 ILE A 18 10.880 -1.326 3.850 1.00 0.00 C ATOM 121 CD1 ILE A 18 10.706 0.559 1.408 1.00 0.00 C ATOM 0 H ILE A 18 7.921 -2.762 3.822 1.00 0.00 H new ATOM 0 HA ILE A 18 8.407 -0.745 1.621 1.00 0.00 H new ATOM 0 HB ILE A 18 8.998 -0.379 4.275 1.00 0.00 H new ATOM 0 HG12 ILE A 18 9.170 1.417 2.661 1.00 0.00 H new ATOM 0 HG13 ILE A 18 10.735 1.292 3.439 1.00 0.00 H new ATOM 0 HG21 ILE A 18 11.450 -0.709 4.544 1.00 0.00 H new ATOM 0 HG22 ILE A 18 10.588 -2.253 4.344 1.00 0.00 H new ATOM 0 HG23 ILE A 18 11.495 -1.556 2.980 1.00 0.00 H new ATOM 0 HD11 ILE A 18 10.993 1.522 0.986 1.00 0.00 H new ATOM 0 HD12 ILE A 18 11.593 -0.063 1.528 1.00 0.00 H new ATOM 0 HD13 ILE A 18 10.004 0.064 0.737 1.00 0.00 H new ATOM 133 N ARG A 19 10.071 -2.312 0.547 1.00 0.00 N ATOM 134 CA ARG A 19 10.879 -3.366 -0.145 1.00 0.00 C ATOM 135 C ARG A 19 12.365 -3.142 0.154 1.00 0.00 C ATOM 136 O ARG A 19 12.822 -2.022 0.267 1.00 0.00 O ATOM 137 CB ARG A 19 10.638 -3.274 -1.659 1.00 0.00 C ATOM 138 CG ARG A 19 11.099 -4.569 -2.340 1.00 0.00 C ATOM 139 CD ARG A 19 10.794 -4.506 -3.843 1.00 0.00 C ATOM 140 NE ARG A 19 9.392 -4.038 -4.059 1.00 0.00 N ATOM 141 CZ ARG A 19 9.015 -3.624 -5.241 1.00 0.00 C ATOM 142 NH1 ARG A 19 9.866 -3.612 -6.230 1.00 0.00 N ATOM 143 NH2 ARG A 19 7.788 -3.225 -5.436 1.00 0.00 N ATOM 0 H ARG A 19 9.932 -1.454 0.013 1.00 0.00 H new ATOM 0 HA ARG A 19 10.583 -4.353 0.211 1.00 0.00 H new ATOM 0 HB2 ARG A 19 9.580 -3.105 -1.858 1.00 0.00 H new ATOM 0 HB3 ARG A 19 11.180 -2.423 -2.071 1.00 0.00 H new ATOM 0 HG2 ARG A 19 12.168 -4.712 -2.183 1.00 0.00 H new ATOM 0 HG3 ARG A 19 10.594 -5.425 -1.893 1.00 0.00 H new ATOM 0 HD2 ARG A 19 11.492 -3.830 -4.336 1.00 0.00 H new ATOM 0 HD3 ARG A 19 10.931 -5.490 -4.292 1.00 0.00 H new ATOM 0 HE ARG A 19 8.728 -4.041 -3.284 1.00 0.00 H new ATOM 0 HH11 ARG A 19 10.825 -3.925 -6.081 1.00 0.00 H new ATOM 0 HH12 ARG A 19 9.572 -3.289 -7.152 1.00 0.00 H new ATOM 0 HH21 ARG A 19 7.120 -3.235 -4.665 1.00 0.00 H new ATOM 0 HH22 ARG A 19 7.497 -2.903 -6.359 1.00 0.00 H new ATOM 157 N ASN A 20 13.122 -4.198 0.288 1.00 0.00 N ATOM 158 CA ASN A 20 14.578 -4.047 0.584 1.00 0.00 C ATOM 159 C ASN A 20 15.228 -3.137 -0.458 1.00 0.00 C ATOM 160 O ASN A 20 16.296 -2.596 -0.244 1.00 0.00 O ATOM 161 CB ASN A 20 15.252 -5.416 0.545 1.00 0.00 C ATOM 162 CG ASN A 20 14.477 -6.389 1.434 1.00 0.00 C ATOM 163 OD1 ASN A 20 14.319 -6.157 2.616 1.00 0.00 O ATOM 164 ND2 ASN A 20 13.984 -7.477 0.911 1.00 0.00 N ATOM 0 H ASN A 20 12.795 -5.161 0.205 1.00 0.00 H new ATOM 0 HA ASN A 20 14.696 -3.607 1.574 1.00 0.00 H new ATOM 0 HB2 ASN A 20 15.284 -5.789 -0.479 1.00 0.00 H new ATOM 0 HB3 ASN A 20 16.284 -5.336 0.888 1.00 0.00 H new ATOM 0 HD21 ASN A 20 13.465 -8.134 1.494 1.00 0.00 H new ATOM 0 HD22 ASN A 20 14.117 -7.671 -0.081 1.00 0.00 H new ATOM 171 N ASN A 21 14.593 -2.962 -1.582 1.00 0.00 N ATOM 172 CA ASN A 21 15.167 -2.087 -2.634 1.00 0.00 C ATOM 173 C ASN A 21 14.726 -0.650 -2.362 1.00 0.00 C ATOM 174 O ASN A 21 15.060 0.266 -3.089 1.00 0.00 O ATOM 175 CB ASN A 21 14.639 -2.536 -3.996 1.00 0.00 C ATOM 176 CG ASN A 21 14.896 -4.033 -4.179 1.00 0.00 C ATOM 177 OD1 ASN A 21 15.740 -4.603 -3.519 1.00 0.00 O ATOM 178 ND2 ASN A 21 14.196 -4.698 -5.059 1.00 0.00 N ATOM 0 H ASN A 21 13.697 -3.390 -1.816 1.00 0.00 H new ATOM 0 HA ASN A 21 16.255 -2.148 -2.630 1.00 0.00 H new ATOM 0 HB2 ASN A 21 13.571 -2.329 -4.070 1.00 0.00 H new ATOM 0 HB3 ASN A 21 15.129 -1.973 -4.791 1.00 0.00 H new ATOM 0 HD21 ASN A 21 14.359 -5.696 -5.191 1.00 0.00 H new ATOM 0 HD22 ASN A 21 13.487 -4.219 -5.614 1.00 0.00 H new ATOM 185 N GLY A 22 13.979 -0.449 -1.309 1.00 0.00 N ATOM 186 CA GLY A 22 13.514 0.925 -0.968 1.00 0.00 C ATOM 187 C GLY A 22 12.193 1.219 -1.685 1.00 0.00 C ATOM 188 O GLY A 22 11.658 2.305 -1.595 1.00 0.00 O ATOM 0 H GLY A 22 13.670 -1.181 -0.669 1.00 0.00 H new ATOM 0 HA2 GLY A 22 13.381 1.017 0.110 1.00 0.00 H new ATOM 0 HA3 GLY A 22 14.267 1.657 -1.260 1.00 0.00 H new ATOM 192 N TYR A 23 11.659 0.261 -2.395 1.00 0.00 N ATOM 193 CA TYR A 23 10.372 0.493 -3.117 1.00 0.00 C ATOM 194 C TYR A 23 9.205 0.234 -2.156 1.00 0.00 C ATOM 195 O TYR A 23 9.225 -0.696 -1.373 1.00 0.00 O ATOM 196 CB TYR A 23 10.272 -0.473 -4.318 1.00 0.00 C ATOM 197 CG TYR A 23 10.868 0.157 -5.560 1.00 0.00 C ATOM 198 CD1 TYR A 23 12.249 0.105 -5.776 1.00 0.00 C ATOM 199 CD2 TYR A 23 10.035 0.777 -6.498 1.00 0.00 C ATOM 200 CE1 TYR A 23 12.798 0.675 -6.930 1.00 0.00 C ATOM 201 CE2 TYR A 23 10.583 1.349 -7.653 1.00 0.00 C ATOM 202 CZ TYR A 23 11.966 1.297 -7.868 1.00 0.00 C ATOM 203 OH TYR A 23 12.508 1.858 -9.006 1.00 0.00 O ATOM 0 H TYR A 23 12.057 -0.671 -2.507 1.00 0.00 H new ATOM 0 HA TYR A 23 10.333 1.521 -3.477 1.00 0.00 H new ATOM 0 HB2 TYR A 23 10.794 -1.402 -4.089 1.00 0.00 H new ATOM 0 HB3 TYR A 23 9.228 -0.730 -4.499 1.00 0.00 H new ATOM 0 HD1 TYR A 23 12.891 -0.375 -5.052 1.00 0.00 H new ATOM 0 HD2 TYR A 23 8.969 0.814 -6.331 1.00 0.00 H new ATOM 0 HE1 TYR A 23 13.864 0.635 -7.097 1.00 0.00 H new ATOM 0 HE2 TYR A 23 9.941 1.829 -8.376 1.00 0.00 H new ATOM 0 HH TYR A 23 11.793 2.247 -9.551 1.00 0.00 H new ATOM 213 N TYR A 24 8.185 1.047 -2.222 1.00 0.00 N ATOM 214 CA TYR A 24 7.009 0.848 -1.326 1.00 0.00 C ATOM 215 C TYR A 24 6.061 -0.174 -1.967 1.00 0.00 C ATOM 216 O TYR A 24 5.942 -0.245 -3.173 1.00 0.00 O ATOM 217 CB TYR A 24 6.278 2.183 -1.157 1.00 0.00 C ATOM 218 CG TYR A 24 7.023 3.062 -0.174 1.00 0.00 C ATOM 219 CD1 TYR A 24 7.037 2.729 1.185 1.00 0.00 C ATOM 220 CD2 TYR A 24 7.686 4.214 -0.619 1.00 0.00 C ATOM 221 CE1 TYR A 24 7.715 3.546 2.100 1.00 0.00 C ATOM 222 CE2 TYR A 24 8.362 5.032 0.295 1.00 0.00 C ATOM 223 CZ TYR A 24 8.376 4.697 1.655 1.00 0.00 C ATOM 224 OH TYR A 24 9.039 5.503 2.556 1.00 0.00 O ATOM 0 H TYR A 24 8.115 1.841 -2.858 1.00 0.00 H new ATOM 0 HA TYR A 24 7.338 0.485 -0.352 1.00 0.00 H new ATOM 0 HB2 TYR A 24 6.198 2.687 -2.120 1.00 0.00 H new ATOM 0 HB3 TYR A 24 5.262 2.008 -0.803 1.00 0.00 H new ATOM 0 HD1 TYR A 24 6.525 1.842 1.529 1.00 0.00 H new ATOM 0 HD2 TYR A 24 7.676 4.471 -1.668 1.00 0.00 H new ATOM 0 HE1 TYR A 24 7.727 3.288 3.149 1.00 0.00 H new ATOM 0 HE2 TYR A 24 8.872 5.920 -0.048 1.00 0.00 H new ATOM 0 HH TYR A 24 9.404 6.284 2.090 1.00 0.00 H new ATOM 234 N CYS A 25 5.380 -0.969 -1.175 1.00 0.00 N ATOM 235 CA CYS A 25 4.443 -1.983 -1.757 1.00 0.00 C ATOM 236 C CYS A 25 3.236 -2.182 -0.836 1.00 0.00 C ATOM 237 O CYS A 25 3.374 -2.402 0.351 1.00 0.00 O ATOM 238 CB CYS A 25 5.173 -3.318 -1.924 1.00 0.00 C ATOM 239 SG CYS A 25 5.501 -4.034 -0.294 1.00 0.00 S ATOM 0 H CYS A 25 5.432 -0.960 -0.156 1.00 0.00 H new ATOM 0 HA CYS A 25 4.097 -1.625 -2.727 1.00 0.00 H new ATOM 0 HB2 CYS A 25 4.569 -4.003 -2.519 1.00 0.00 H new ATOM 0 HB3 CYS A 25 6.109 -3.168 -2.462 1.00 0.00 H new ATOM 0 HG CYS A 25 4.731 -3.472 0.590 1.00 0.00 H new ATOM 245 N TYR A 26 2.049 -2.110 -1.384 1.00 0.00 N ATOM 246 CA TYR A 26 0.812 -2.300 -0.563 1.00 0.00 C ATOM 247 C TYR A 26 0.307 -3.729 -0.748 1.00 0.00 C ATOM 248 O TYR A 26 0.473 -4.320 -1.797 1.00 0.00 O ATOM 249 CB TYR A 26 -0.261 -1.323 -1.043 1.00 0.00 C ATOM 250 CG TYR A 26 -1.497 -1.443 -0.185 1.00 0.00 C ATOM 251 CD1 TYR A 26 -2.442 -2.443 -0.445 1.00 0.00 C ATOM 252 CD2 TYR A 26 -1.703 -0.543 0.862 1.00 0.00 C ATOM 253 CE1 TYR A 26 -3.591 -2.540 0.349 1.00 0.00 C ATOM 254 CE2 TYR A 26 -2.853 -0.636 1.654 1.00 0.00 C ATOM 255 CZ TYR A 26 -3.798 -1.637 1.396 1.00 0.00 C ATOM 256 OH TYR A 26 -4.935 -1.732 2.172 1.00 0.00 O ATOM 0 H TYR A 26 1.882 -1.926 -2.373 1.00 0.00 H new ATOM 0 HA TYR A 26 1.033 -2.118 0.489 1.00 0.00 H new ATOM 0 HB2 TYR A 26 0.121 -0.303 -1.002 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -0.511 -1.528 -2.084 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -2.285 -3.138 -1.256 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -0.973 0.227 1.061 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -4.319 -3.314 0.152 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -3.011 0.063 2.462 1.00 0.00 H new ATOM 0 HH TYR A 26 -5.227 -2.667 2.212 1.00 0.00 H new ATOM 266 N ARG A 27 -0.310 -4.288 0.261 1.00 0.00 N ATOM 267 CA ARG A 27 -0.831 -5.686 0.147 1.00 0.00 C ATOM 268 C ARG A 27 -2.349 -5.653 -0.027 1.00 0.00 C ATOM 269 O ARG A 27 -3.074 -5.191 0.833 1.00 0.00 O ATOM 270 CB ARG A 27 -0.479 -6.462 1.420 1.00 0.00 C ATOM 271 CG ARG A 27 -1.043 -7.895 1.337 1.00 0.00 C ATOM 272 CD ARG A 27 -0.161 -8.854 2.143 1.00 0.00 C ATOM 273 NE ARG A 27 1.062 -9.171 1.353 1.00 0.00 N ATOM 274 CZ ARG A 27 2.101 -9.712 1.930 1.00 0.00 C ATOM 275 NH1 ARG A 27 2.069 -9.992 3.204 1.00 0.00 N ATOM 276 NH2 ARG A 27 3.169 -9.975 1.228 1.00 0.00 N ATOM 0 H ARG A 27 -0.476 -3.837 1.161 1.00 0.00 H new ATOM 0 HA ARG A 27 -0.379 -6.175 -0.716 1.00 0.00 H new ATOM 0 HB2 ARG A 27 0.603 -6.495 1.548 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -0.888 -5.951 2.292 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -2.063 -7.916 1.722 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -1.088 -8.217 0.297 1.00 0.00 H new ATOM 0 HD2 ARG A 27 0.114 -8.402 3.096 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -0.709 -9.768 2.370 1.00 0.00 H new ATOM 0 HE ARG A 27 1.088 -8.964 0.355 1.00 0.00 H new ATOM 0 HH11 ARG A 27 1.232 -9.788 3.750 1.00 0.00 H new ATOM 0 HH12 ARG A 27 2.881 -10.415 3.654 1.00 0.00 H new ATOM 0 HH21 ARG A 27 3.191 -9.758 0.232 1.00 0.00 H new ATOM 0 HH22 ARG A 27 3.982 -10.398 1.676 1.00 0.00 H new ATOM 290 N ASP A 28 -2.838 -6.138 -1.140 1.00 0.00 N ATOM 291 CA ASP A 28 -4.315 -6.131 -1.373 1.00 0.00 C ATOM 292 C ASP A 28 -4.990 -7.154 -0.442 1.00 0.00 C ATOM 293 O ASP A 28 -4.392 -8.146 -0.082 1.00 0.00 O ATOM 294 CB ASP A 28 -4.605 -6.509 -2.825 1.00 0.00 C ATOM 295 CG ASP A 28 -4.251 -5.335 -3.740 1.00 0.00 C ATOM 296 OD1 ASP A 28 -3.256 -4.681 -3.475 1.00 0.00 O ATOM 297 OD2 ASP A 28 -4.981 -5.111 -4.691 1.00 0.00 O ATOM 0 H ASP A 28 -2.281 -6.537 -1.895 1.00 0.00 H new ATOM 0 HA ASP A 28 -4.706 -5.134 -1.167 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -4.026 -7.389 -3.105 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -5.657 -6.769 -2.941 1.00 0.00 H new ATOM 302 N PRO A 29 -6.226 -6.924 -0.052 1.00 0.00 N ATOM 303 CA PRO A 29 -6.976 -7.858 0.846 1.00 0.00 C ATOM 304 C PRO A 29 -7.675 -8.996 0.081 1.00 0.00 C ATOM 305 O PRO A 29 -8.227 -9.903 0.674 1.00 0.00 O ATOM 306 CB PRO A 29 -8.023 -6.933 1.462 1.00 0.00 C ATOM 307 CG PRO A 29 -8.378 -6.018 0.338 1.00 0.00 C ATOM 308 CD PRO A 29 -7.061 -5.752 -0.404 1.00 0.00 C ATOM 0 HA PRO A 29 -6.321 -8.361 1.557 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -8.891 -7.488 1.818 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -7.623 -6.385 2.315 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -9.115 -6.475 -0.322 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -8.814 -5.090 0.709 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -7.214 -5.677 -1.481 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -6.600 -4.819 -0.082 1.00 0.00 H new ATOM 316 N ARG A 30 -7.685 -8.940 -1.224 1.00 0.00 N ATOM 317 CA ARG A 30 -8.380 -9.995 -2.021 1.00 0.00 C ATOM 318 C ARG A 30 -7.417 -11.138 -2.362 1.00 0.00 C ATOM 319 O ARG A 30 -7.748 -12.298 -2.210 1.00 0.00 O ATOM 320 CB ARG A 30 -8.904 -9.360 -3.311 1.00 0.00 C ATOM 321 CG ARG A 30 -9.682 -10.392 -4.132 1.00 0.00 C ATOM 322 CD ARG A 30 -10.389 -9.685 -5.293 1.00 0.00 C ATOM 323 NE ARG A 30 -11.251 -8.594 -4.761 1.00 0.00 N ATOM 324 CZ ARG A 30 -11.661 -7.638 -5.551 1.00 0.00 C ATOM 325 NH1 ARG A 30 -11.310 -7.633 -6.808 1.00 0.00 N ATOM 326 NH2 ARG A 30 -12.414 -6.683 -5.080 1.00 0.00 N ATOM 0 H ARG A 30 -7.240 -8.206 -1.775 1.00 0.00 H new ATOM 0 HA ARG A 30 -9.204 -10.407 -1.438 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -9.549 -8.514 -3.072 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -8.072 -8.971 -3.897 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -9.004 -11.156 -4.514 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -10.412 -10.900 -3.502 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -9.653 -9.276 -5.986 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -10.993 -10.399 -5.854 1.00 0.00 H new ATOM 0 HE ARG A 30 -11.522 -8.593 -3.778 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -10.715 -8.376 -7.174 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -11.631 -6.886 -7.424 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -12.682 -6.683 -4.096 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -12.735 -5.936 -5.696 1.00 0.00 H new ATOM 340 N THR A 31 -6.239 -10.820 -2.830 1.00 0.00 N ATOM 341 CA THR A 31 -5.250 -11.876 -3.196 1.00 0.00 C ATOM 342 C THR A 31 -4.104 -11.886 -2.184 1.00 0.00 C ATOM 343 O THR A 31 -3.291 -12.789 -2.160 1.00 0.00 O ATOM 344 CB THR A 31 -4.688 -11.554 -4.577 1.00 0.00 C ATOM 345 OG1 THR A 31 -3.906 -10.372 -4.496 1.00 0.00 O ATOM 346 CG2 THR A 31 -5.837 -11.339 -5.560 1.00 0.00 C ATOM 0 H THR A 31 -5.917 -9.863 -2.976 1.00 0.00 H new ATOM 0 HA THR A 31 -5.737 -12.851 -3.198 1.00 0.00 H new ATOM 0 HB THR A 31 -4.069 -12.382 -4.923 1.00 0.00 H new ATOM 0 HG1 THR A 31 -3.673 -10.071 -5.399 1.00 0.00 H new ATOM 0 HG21 THR A 31 -5.434 -11.109 -6.546 1.00 0.00 H new ATOM 0 HG22 THR A 31 -6.441 -12.244 -5.617 1.00 0.00 H new ATOM 0 HG23 THR A 31 -6.457 -10.510 -5.219 1.00 0.00 H new ATOM 354 N GLY A 32 -4.026 -10.887 -1.348 1.00 0.00 N ATOM 355 CA GLY A 32 -2.925 -10.845 -0.346 1.00 0.00 C ATOM 356 C GLY A 32 -1.588 -10.621 -1.058 1.00 0.00 C ATOM 357 O GLY A 32 -0.544 -10.589 -0.438 1.00 0.00 O ATOM 0 H GLY A 32 -4.675 -10.101 -1.316 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -3.104 -10.045 0.372 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -2.897 -11.778 0.217 1.00 0.00 H new ATOM 361 N LYS A 33 -1.609 -10.464 -2.354 1.00 0.00 N ATOM 362 CA LYS A 33 -0.333 -10.242 -3.092 1.00 0.00 C ATOM 363 C LYS A 33 0.157 -8.813 -2.820 1.00 0.00 C ATOM 364 O LYS A 33 -0.462 -8.069 -2.087 1.00 0.00 O ATOM 365 CB LYS A 33 -0.575 -10.460 -4.608 1.00 0.00 C ATOM 366 CG LYS A 33 0.286 -11.618 -5.137 1.00 0.00 C ATOM 367 CD LYS A 33 1.754 -11.186 -5.219 1.00 0.00 C ATOM 368 CE LYS A 33 2.538 -12.222 -6.028 1.00 0.00 C ATOM 369 NZ LYS A 33 2.260 -13.582 -5.484 1.00 0.00 N ATOM 0 H LYS A 33 -2.450 -10.480 -2.931 1.00 0.00 H new ATOM 0 HA LYS A 33 0.428 -10.947 -2.757 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -1.629 -10.674 -4.786 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -0.339 -9.546 -5.154 1.00 0.00 H new ATOM 0 HG2 LYS A 33 0.189 -12.483 -4.481 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -0.067 -11.924 -6.122 1.00 0.00 H new ATOM 0 HD2 LYS A 33 1.831 -10.205 -5.689 1.00 0.00 H new ATOM 0 HD3 LYS A 33 2.175 -11.094 -4.218 1.00 0.00 H new ATOM 0 HE2 LYS A 33 2.252 -12.172 -7.079 1.00 0.00 H new ATOM 0 HE3 LYS A 33 3.606 -12.008 -5.977 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 2.996 -14.242 -5.807 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 2.259 -13.547 -4.445 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 1.331 -13.907 -5.820 1.00 0.00 H new ATOM 383 N GLU A 34 1.267 -8.432 -3.407 1.00 0.00 N ATOM 384 CA GLU A 34 1.814 -7.054 -3.189 1.00 0.00 C ATOM 385 C GLU A 34 1.663 -6.234 -4.472 1.00 0.00 C ATOM 386 O GLU A 34 1.348 -6.759 -5.522 1.00 0.00 O ATOM 387 CB GLU A 34 3.298 -7.158 -2.823 1.00 0.00 C ATOM 388 CG GLU A 34 3.495 -8.305 -1.828 1.00 0.00 C ATOM 389 CD GLU A 34 4.905 -8.239 -1.237 1.00 0.00 C ATOM 390 OE1 GLU A 34 5.853 -8.341 -2.000 1.00 0.00 O ATOM 391 OE2 GLU A 34 5.015 -8.090 -0.031 1.00 0.00 O ATOM 0 H GLU A 34 1.820 -9.019 -4.031 1.00 0.00 H new ATOM 0 HA GLU A 34 1.267 -6.565 -2.383 1.00 0.00 H new ATOM 0 HB2 GLU A 34 3.894 -7.332 -3.719 1.00 0.00 H new ATOM 0 HB3 GLU A 34 3.644 -6.220 -2.388 1.00 0.00 H new ATOM 0 HG2 GLU A 34 2.753 -8.240 -1.032 1.00 0.00 H new ATOM 0 HG3 GLU A 34 3.344 -9.262 -2.327 1.00 0.00 H new ATOM 398 N PHE A 35 1.884 -4.949 -4.392 1.00 0.00 N ATOM 399 CA PHE A 35 1.756 -4.078 -5.602 1.00 0.00 C ATOM 400 C PHE A 35 2.875 -3.033 -5.593 1.00 0.00 C ATOM 401 O PHE A 35 2.969 -2.218 -4.697 1.00 0.00 O ATOM 402 CB PHE A 35 0.394 -3.364 -5.572 1.00 0.00 C ATOM 403 CG PHE A 35 -0.682 -4.275 -6.121 1.00 0.00 C ATOM 404 CD1 PHE A 35 -1.193 -5.309 -5.331 1.00 0.00 C ATOM 405 CD2 PHE A 35 -1.164 -4.080 -7.421 1.00 0.00 C ATOM 406 CE1 PHE A 35 -2.188 -6.151 -5.841 1.00 0.00 C ATOM 407 CE2 PHE A 35 -2.160 -4.922 -7.931 1.00 0.00 C ATOM 408 CZ PHE A 35 -2.672 -5.958 -7.142 1.00 0.00 C ATOM 0 H PHE A 35 2.149 -4.460 -3.537 1.00 0.00 H new ATOM 0 HA PHE A 35 1.831 -4.688 -6.502 1.00 0.00 H new ATOM 0 HB2 PHE A 35 0.149 -3.074 -4.550 1.00 0.00 H new ATOM 0 HB3 PHE A 35 0.442 -2.448 -6.161 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -0.820 -5.458 -4.328 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -0.768 -3.281 -8.030 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -2.583 -6.950 -5.231 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -2.533 -4.772 -8.933 1.00 0.00 H new ATOM 0 HZ PHE A 35 -3.439 -6.608 -7.535 1.00 0.00 H new ATOM 418 N GLY A 36 3.716 -3.042 -6.591 1.00 0.00 N ATOM 419 CA GLY A 36 4.816 -2.041 -6.643 1.00 0.00 C ATOM 420 C GLY A 36 4.225 -0.658 -6.916 1.00 0.00 C ATOM 421 O GLY A 36 3.550 -0.449 -7.903 1.00 0.00 O ATOM 0 H GLY A 36 3.688 -3.699 -7.371 1.00 0.00 H new ATOM 0 HA2 GLY A 36 5.364 -2.036 -5.701 1.00 0.00 H new ATOM 0 HA3 GLY A 36 5.528 -2.306 -7.424 1.00 0.00 H new ATOM 425 N LEU A 37 4.478 0.290 -6.049 1.00 0.00 N ATOM 426 CA LEU A 37 3.940 1.674 -6.245 1.00 0.00 C ATOM 427 C LEU A 37 5.084 2.601 -6.656 1.00 0.00 C ATOM 428 O LEU A 37 4.956 3.406 -7.557 1.00 0.00 O ATOM 429 CB LEU A 37 3.334 2.183 -4.932 1.00 0.00 C ATOM 430 CG LEU A 37 2.493 1.086 -4.283 1.00 0.00 C ATOM 431 CD1 LEU A 37 1.869 1.630 -3.001 1.00 0.00 C ATOM 432 CD2 LEU A 37 1.380 0.646 -5.239 1.00 0.00 C ATOM 0 H LEU A 37 5.039 0.165 -5.206 1.00 0.00 H new ATOM 0 HA LEU A 37 3.173 1.659 -7.019 1.00 0.00 H new ATOM 0 HB2 LEU A 37 4.128 2.494 -4.252 1.00 0.00 H new ATOM 0 HB3 LEU A 37 2.716 3.060 -5.123 1.00 0.00 H new ATOM 0 HG LEU A 37 3.129 0.230 -4.056 1.00 0.00 H new ATOM 0 HD11 LEU A 37 1.267 0.853 -2.531 1.00 0.00 H new ATOM 0 HD12 LEU A 37 2.658 1.941 -2.316 1.00 0.00 H new ATOM 0 HD13 LEU A 37 1.236 2.485 -3.239 1.00 0.00 H new ATOM 0 HD21 LEU A 37 0.785 -0.137 -4.769 1.00 0.00 H new ATOM 0 HD22 LEU A 37 0.741 1.498 -5.470 1.00 0.00 H new ATOM 0 HD23 LEU A 37 1.821 0.263 -6.159 1.00 0.00 H new ATOM 444 N GLY A 38 6.204 2.487 -5.995 1.00 0.00 N ATOM 445 CA GLY A 38 7.371 3.354 -6.327 1.00 0.00 C ATOM 446 C GLY A 38 8.159 3.638 -5.051 1.00 0.00 C ATOM 447 O GLY A 38 7.806 3.188 -3.977 1.00 0.00 O ATOM 0 H GLY A 38 6.362 1.826 -5.234 1.00 0.00 H new ATOM 0 HA2 GLY A 38 8.009 2.862 -7.061 1.00 0.00 H new ATOM 0 HA3 GLY A 38 7.031 4.288 -6.775 1.00 0.00 H new ATOM 451 N ARG A 39 9.219 4.391 -5.156 1.00 0.00 N ATOM 452 CA ARG A 39 10.031 4.715 -3.950 1.00 0.00 C ATOM 453 C ARG A 39 9.526 6.032 -3.369 1.00 0.00 C ATOM 454 O ARG A 39 10.144 6.629 -2.510 1.00 0.00 O ATOM 455 CB ARG A 39 11.494 4.888 -4.346 1.00 0.00 C ATOM 456 CG ARG A 39 12.001 3.653 -5.111 1.00 0.00 C ATOM 457 CD ARG A 39 13.298 4.002 -5.872 1.00 0.00 C ATOM 458 NE ARG A 39 14.231 2.840 -5.798 1.00 0.00 N ATOM 459 CZ ARG A 39 15.300 2.806 -6.547 1.00 0.00 C ATOM 460 NH1 ARG A 39 15.540 3.773 -7.388 1.00 0.00 N ATOM 461 NH2 ARG A 39 16.128 1.800 -6.458 1.00 0.00 N ATOM 0 H ARG A 39 9.559 4.797 -6.028 1.00 0.00 H new ATOM 0 HA ARG A 39 9.943 3.910 -3.220 1.00 0.00 H new ATOM 0 HB2 ARG A 39 11.605 5.777 -4.967 1.00 0.00 H new ATOM 0 HB3 ARG A 39 12.101 5.044 -3.454 1.00 0.00 H new ATOM 0 HG2 ARG A 39 12.186 2.834 -4.416 1.00 0.00 H new ATOM 0 HG3 ARG A 39 11.239 3.310 -5.811 1.00 0.00 H new ATOM 0 HD2 ARG A 39 13.073 4.238 -6.912 1.00 0.00 H new ATOM 0 HD3 ARG A 39 13.763 4.887 -5.438 1.00 0.00 H new ATOM 0 HE ARG A 39 14.033 2.069 -5.160 1.00 0.00 H new ATOM 0 HH11 ARG A 39 14.892 4.557 -7.461 1.00 0.00 H new ATOM 0 HH12 ARG A 39 16.376 3.745 -7.972 1.00 0.00 H new ATOM 0 HH21 ARG A 39 15.940 1.041 -5.803 1.00 0.00 H new ATOM 0 HH22 ARG A 39 16.963 1.773 -7.043 1.00 0.00 H new ATOM 475 N ASP A 40 8.409 6.494 -3.854 1.00 0.00 N ATOM 476 CA ASP A 40 7.840 7.786 -3.365 1.00 0.00 C ATOM 477 C ASP A 40 6.795 7.523 -2.277 1.00 0.00 C ATOM 478 O ASP A 40 5.686 7.104 -2.550 1.00 0.00 O ATOM 479 CB ASP A 40 7.167 8.512 -4.530 1.00 0.00 C ATOM 480 CG ASP A 40 8.229 8.962 -5.539 1.00 0.00 C ATOM 481 OD1 ASP A 40 9.315 8.405 -5.513 1.00 0.00 O ATOM 482 OD2 ASP A 40 7.938 9.852 -6.320 1.00 0.00 O ATOM 0 H ASP A 40 7.858 6.029 -4.576 1.00 0.00 H new ATOM 0 HA ASP A 40 8.645 8.395 -2.954 1.00 0.00 H new ATOM 0 HB2 ASP A 40 6.447 7.853 -5.015 1.00 0.00 H new ATOM 0 HB3 ASP A 40 6.612 9.375 -4.162 1.00 0.00 H new ATOM 487 N ARG A 41 7.138 7.781 -1.046 1.00 0.00 N ATOM 488 CA ARG A 41 6.170 7.568 0.069 1.00 0.00 C ATOM 489 C ARG A 41 4.942 8.458 -0.148 1.00 0.00 C ATOM 490 O ARG A 41 3.889 8.230 0.411 1.00 0.00 O ATOM 491 CB ARG A 41 6.844 7.959 1.387 1.00 0.00 C ATOM 492 CG ARG A 41 7.647 9.256 1.184 1.00 0.00 C ATOM 493 CD ARG A 41 7.905 9.931 2.534 1.00 0.00 C ATOM 494 NE ARG A 41 8.853 9.091 3.318 1.00 0.00 N ATOM 495 CZ ARG A 41 9.398 9.551 4.410 1.00 0.00 C ATOM 496 NH1 ARG A 41 9.111 10.753 4.832 1.00 0.00 N ATOM 497 NH2 ARG A 41 10.229 8.805 5.081 1.00 0.00 N ATOM 0 H ARG A 41 8.052 8.132 -0.761 1.00 0.00 H new ATOM 0 HA ARG A 41 5.863 6.523 0.099 1.00 0.00 H new ATOM 0 HB2 ARG A 41 6.093 8.101 2.164 1.00 0.00 H new ATOM 0 HB3 ARG A 41 7.503 7.159 1.723 1.00 0.00 H new ATOM 0 HG2 ARG A 41 8.594 9.033 0.693 1.00 0.00 H new ATOM 0 HG3 ARG A 41 7.099 9.933 0.529 1.00 0.00 H new ATOM 0 HD2 ARG A 41 8.319 10.928 2.384 1.00 0.00 H new ATOM 0 HD3 ARG A 41 6.969 10.053 3.080 1.00 0.00 H new ATOM 0 HE ARG A 41 9.078 8.149 2.998 1.00 0.00 H new ATOM 0 HH11 ARG A 41 8.459 11.336 4.307 1.00 0.00 H new ATOM 0 HH12 ARG A 41 9.539 11.109 5.686 1.00 0.00 H new ATOM 0 HH21 ARG A 41 10.451 7.865 4.752 1.00 0.00 H new ATOM 0 HH22 ARG A 41 10.658 9.161 5.936 1.00 0.00 H new ATOM 511 N ARG A 42 5.077 9.473 -0.952 1.00 0.00 N ATOM 512 CA ARG A 42 3.939 10.394 -1.206 1.00 0.00 C ATOM 513 C ARG A 42 2.897 9.681 -2.056 1.00 0.00 C ATOM 514 O ARG A 42 1.750 9.541 -1.677 1.00 0.00 O ATOM 515 CB ARG A 42 4.435 11.632 -1.966 1.00 0.00 C ATOM 516 CG ARG A 42 5.690 12.212 -1.300 1.00 0.00 C ATOM 517 CD ARG A 42 5.317 12.823 0.052 1.00 0.00 C ATOM 518 NE ARG A 42 6.472 13.598 0.584 1.00 0.00 N ATOM 519 CZ ARG A 42 6.294 14.431 1.574 1.00 0.00 C ATOM 520 NH1 ARG A 42 5.091 14.653 2.027 1.00 0.00 N ATOM 521 NH2 ARG A 42 7.313 15.053 2.093 1.00 0.00 N ATOM 0 H ARG A 42 5.937 9.706 -1.449 1.00 0.00 H new ATOM 0 HA ARG A 42 3.503 10.698 -0.254 1.00 0.00 H new ATOM 0 HB2 ARG A 42 4.656 11.366 -3.000 1.00 0.00 H new ATOM 0 HB3 ARG A 42 3.650 12.387 -1.992 1.00 0.00 H new ATOM 0 HG2 ARG A 42 6.436 11.429 -1.163 1.00 0.00 H new ATOM 0 HG3 ARG A 42 6.137 12.970 -1.942 1.00 0.00 H new ATOM 0 HD2 ARG A 42 4.449 13.473 -0.058 1.00 0.00 H new ATOM 0 HD3 ARG A 42 5.039 12.037 0.754 1.00 0.00 H new ATOM 0 HE ARG A 42 7.399 13.479 0.176 1.00 0.00 H new ATOM 0 HH11 ARG A 42 4.292 14.176 1.608 1.00 0.00 H new ATOM 0 HH12 ARG A 42 4.949 15.303 2.800 1.00 0.00 H new ATOM 0 HH21 ARG A 42 8.251 14.890 1.726 1.00 0.00 H new ATOM 0 HH22 ARG A 42 7.174 15.704 2.866 1.00 0.00 H new ATOM 535 N ILE A 43 3.296 9.242 -3.215 1.00 0.00 N ATOM 536 CA ILE A 43 2.345 8.547 -4.115 1.00 0.00 C ATOM 537 C ILE A 43 1.969 7.190 -3.518 1.00 0.00 C ATOM 538 O ILE A 43 0.846 6.741 -3.625 1.00 0.00 O ATOM 539 CB ILE A 43 3.002 8.350 -5.484 1.00 0.00 C ATOM 540 CG1 ILE A 43 3.248 9.711 -6.141 1.00 0.00 C ATOM 541 CG2 ILE A 43 2.091 7.515 -6.389 1.00 0.00 C ATOM 542 CD1 ILE A 43 4.182 9.530 -7.337 1.00 0.00 C ATOM 0 H ILE A 43 4.245 9.336 -3.577 1.00 0.00 H new ATOM 0 HA ILE A 43 1.442 9.146 -4.228 1.00 0.00 H new ATOM 0 HB ILE A 43 3.950 7.831 -5.346 1.00 0.00 H new ATOM 0 HG12 ILE A 43 2.303 10.148 -6.465 1.00 0.00 H new ATOM 0 HG13 ILE A 43 3.688 10.401 -5.422 1.00 0.00 H new ATOM 0 HG21 ILE A 43 2.567 7.381 -7.360 1.00 0.00 H new ATOM 0 HG22 ILE A 43 1.918 6.541 -5.932 1.00 0.00 H new ATOM 0 HG23 ILE A 43 1.139 8.029 -6.520 1.00 0.00 H new ATOM 0 HD11 ILE A 43 4.361 10.496 -7.809 1.00 0.00 H new ATOM 0 HD12 ILE A 43 5.130 9.111 -6.999 1.00 0.00 H new ATOM 0 HD13 ILE A 43 3.723 8.854 -8.058 1.00 0.00 H new ATOM 554 N ALA A 44 2.903 6.529 -2.902 1.00 0.00 N ATOM 555 CA ALA A 44 2.607 5.197 -2.305 1.00 0.00 C ATOM 556 C ALA A 44 1.595 5.347 -1.160 1.00 0.00 C ATOM 557 O ALA A 44 0.549 4.733 -1.165 1.00 0.00 O ATOM 558 CB ALA A 44 3.913 4.590 -1.783 1.00 0.00 C ATOM 0 H ALA A 44 3.863 6.853 -2.784 1.00 0.00 H new ATOM 0 HA ALA A 44 2.175 4.541 -3.060 1.00 0.00 H new ATOM 0 HB1 ALA A 44 3.710 3.614 -1.343 1.00 0.00 H new ATOM 0 HB2 ALA A 44 4.617 4.477 -2.608 1.00 0.00 H new ATOM 0 HB3 ALA A 44 4.343 5.247 -1.027 1.00 0.00 H new ATOM 564 N ILE A 45 1.894 6.149 -0.176 1.00 0.00 N ATOM 565 CA ILE A 45 0.943 6.318 0.960 1.00 0.00 C ATOM 566 C ILE A 45 -0.432 6.729 0.416 1.00 0.00 C ATOM 567 O ILE A 45 -1.458 6.366 0.957 1.00 0.00 O ATOM 568 CB ILE A 45 1.480 7.394 1.915 1.00 0.00 C ATOM 569 CG1 ILE A 45 2.715 6.851 2.644 1.00 0.00 C ATOM 570 CG2 ILE A 45 0.404 7.761 2.941 1.00 0.00 C ATOM 571 CD1 ILE A 45 3.400 7.978 3.425 1.00 0.00 C ATOM 0 H ILE A 45 2.754 6.694 -0.109 1.00 0.00 H new ATOM 0 HA ILE A 45 0.842 5.378 1.503 1.00 0.00 H new ATOM 0 HB ILE A 45 1.749 8.283 1.344 1.00 0.00 H new ATOM 0 HG12 ILE A 45 2.423 6.051 3.324 1.00 0.00 H new ATOM 0 HG13 ILE A 45 3.412 6.420 1.925 1.00 0.00 H new ATOM 0 HG21 ILE A 45 0.790 8.525 3.616 1.00 0.00 H new ATOM 0 HG22 ILE A 45 -0.476 8.145 2.424 1.00 0.00 H new ATOM 0 HG23 ILE A 45 0.130 6.875 3.514 1.00 0.00 H new ATOM 0 HD11 ILE A 45 4.276 7.584 3.940 1.00 0.00 H new ATOM 0 HD12 ILE A 45 3.708 8.764 2.735 1.00 0.00 H new ATOM 0 HD13 ILE A 45 2.704 8.389 4.156 1.00 0.00 H new ATOM 583 N THR A 46 -0.462 7.478 -0.651 1.00 0.00 N ATOM 584 CA THR A 46 -1.768 7.904 -1.228 1.00 0.00 C ATOM 585 C THR A 46 -2.604 6.664 -1.587 1.00 0.00 C ATOM 586 O THR A 46 -3.757 6.549 -1.227 1.00 0.00 O ATOM 587 CB THR A 46 -1.500 8.759 -2.485 1.00 0.00 C ATOM 588 OG1 THR A 46 -1.359 10.120 -2.102 1.00 0.00 O ATOM 589 CG2 THR A 46 -2.651 8.634 -3.494 1.00 0.00 C ATOM 0 H THR A 46 0.362 7.814 -1.149 1.00 0.00 H new ATOM 0 HA THR A 46 -2.325 8.496 -0.502 1.00 0.00 H new ATOM 0 HB THR A 46 -0.586 8.401 -2.959 1.00 0.00 H new ATOM 0 HG1 THR A 46 -0.419 10.306 -1.894 1.00 0.00 H new ATOM 0 HG21 THR A 46 -2.436 9.247 -4.369 1.00 0.00 H new ATOM 0 HG22 THR A 46 -2.758 7.592 -3.797 1.00 0.00 H new ATOM 0 HG23 THR A 46 -3.578 8.974 -3.032 1.00 0.00 H new ATOM 597 N GLU A 47 -2.030 5.756 -2.320 1.00 0.00 N ATOM 598 CA GLU A 47 -2.779 4.539 -2.743 1.00 0.00 C ATOM 599 C GLU A 47 -3.206 3.729 -1.521 1.00 0.00 C ATOM 600 O GLU A 47 -4.319 3.254 -1.431 1.00 0.00 O ATOM 601 CB GLU A 47 -1.867 3.675 -3.610 1.00 0.00 C ATOM 602 CG GLU A 47 -1.352 4.493 -4.787 1.00 0.00 C ATOM 603 CD GLU A 47 -2.499 4.760 -5.765 1.00 0.00 C ATOM 604 OE1 GLU A 47 -3.335 3.883 -5.918 1.00 0.00 O ATOM 605 OE2 GLU A 47 -2.521 5.833 -6.345 1.00 0.00 O ATOM 0 H GLU A 47 -1.065 5.803 -2.648 1.00 0.00 H new ATOM 0 HA GLU A 47 -3.665 4.841 -3.301 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -1.030 3.305 -3.018 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -2.412 2.803 -3.971 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -0.935 5.436 -4.433 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -0.547 3.958 -5.291 1.00 0.00 H new ATOM 612 N ALA A 48 -2.318 3.551 -0.596 1.00 0.00 N ATOM 613 CA ALA A 48 -2.648 2.750 0.619 1.00 0.00 C ATOM 614 C ALA A 48 -3.877 3.328 1.338 1.00 0.00 C ATOM 615 O ALA A 48 -4.740 2.598 1.782 1.00 0.00 O ATOM 616 CB ALA A 48 -1.452 2.772 1.573 1.00 0.00 C ATOM 0 H ALA A 48 -1.370 3.925 -0.623 1.00 0.00 H new ATOM 0 HA ALA A 48 -2.872 1.728 0.313 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -1.686 2.188 2.463 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -0.582 2.343 1.076 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -1.235 3.801 1.860 1.00 0.00 H new ATOM 622 N ILE A 49 -3.954 4.621 1.478 1.00 0.00 N ATOM 623 CA ILE A 49 -5.117 5.232 2.200 1.00 0.00 C ATOM 624 C ILE A 49 -6.445 4.910 1.506 1.00 0.00 C ATOM 625 O ILE A 49 -7.378 4.444 2.131 1.00 0.00 O ATOM 626 CB ILE A 49 -4.930 6.748 2.275 1.00 0.00 C ATOM 627 CG1 ILE A 49 -3.742 7.044 3.186 1.00 0.00 C ATOM 628 CG2 ILE A 49 -6.196 7.408 2.848 1.00 0.00 C ATOM 629 CD1 ILE A 49 -3.369 8.525 3.079 1.00 0.00 C ATOM 0 H ILE A 49 -3.265 5.286 1.126 1.00 0.00 H new ATOM 0 HA ILE A 49 -5.153 4.808 3.204 1.00 0.00 H new ATOM 0 HB ILE A 49 -4.749 7.147 1.277 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -3.991 6.795 4.218 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -2.891 6.423 2.905 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -6.053 8.487 2.897 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -7.046 7.184 2.204 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -6.387 7.021 3.849 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -2.520 8.734 3.730 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -3.102 8.759 2.049 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -4.219 9.137 3.382 1.00 0.00 H new ATOM 641 N GLN A 50 -6.558 5.174 0.237 1.00 0.00 N ATOM 642 CA GLN A 50 -7.849 4.899 -0.455 1.00 0.00 C ATOM 643 C GLN A 50 -8.176 3.411 -0.351 1.00 0.00 C ATOM 644 O GLN A 50 -9.324 3.021 -0.324 1.00 0.00 O ATOM 645 CB GLN A 50 -7.747 5.307 -1.928 1.00 0.00 C ATOM 646 CG GLN A 50 -6.507 4.669 -2.554 1.00 0.00 C ATOM 647 CD GLN A 50 -6.496 4.946 -4.058 1.00 0.00 C ATOM 648 OE1 GLN A 50 -7.169 4.277 -4.816 1.00 0.00 O ATOM 649 NE2 GLN A 50 -5.754 5.914 -4.521 1.00 0.00 N ATOM 0 H GLN A 50 -5.820 5.565 -0.349 1.00 0.00 H new ATOM 0 HA GLN A 50 -8.642 5.477 0.019 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -8.641 4.991 -2.466 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -7.691 6.392 -2.012 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -5.605 5.072 -2.093 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -6.506 3.594 -2.371 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -5.190 6.474 -3.882 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -5.738 6.111 -5.522 1.00 0.00 H new ATOM 658 N ALA A 51 -7.178 2.578 -0.278 1.00 0.00 N ATOM 659 CA ALA A 51 -7.443 1.118 -0.164 1.00 0.00 C ATOM 660 C ALA A 51 -8.086 0.832 1.196 1.00 0.00 C ATOM 661 O ALA A 51 -8.901 -0.057 1.337 1.00 0.00 O ATOM 662 CB ALA A 51 -6.124 0.341 -0.306 1.00 0.00 C ATOM 0 H ALA A 51 -6.193 2.843 -0.292 1.00 0.00 H new ATOM 0 HA ALA A 51 -8.121 0.800 -0.956 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -6.321 -0.728 -0.222 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -5.680 0.553 -1.278 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -5.435 0.646 0.482 1.00 0.00 H new ATOM 668 N ASN A 52 -7.710 1.574 2.203 1.00 0.00 N ATOM 669 CA ASN A 52 -8.279 1.344 3.556 1.00 0.00 C ATOM 670 C ASN A 52 -9.759 1.750 3.604 1.00 0.00 C ATOM 671 O ASN A 52 -10.566 1.107 4.246 1.00 0.00 O ATOM 672 CB ASN A 52 -7.496 2.180 4.565 1.00 0.00 C ATOM 673 CG ASN A 52 -6.112 1.564 4.785 1.00 0.00 C ATOM 674 OD1 ASN A 52 -5.049 2.220 4.401 1.00 0.00 O flip ATOM 675 ND2 ASN A 52 -5.993 0.475 5.311 1.00 0.00 N flip ATOM 0 H ASN A 52 -7.030 2.332 2.143 1.00 0.00 H new ATOM 0 HA ASN A 52 -8.204 0.283 3.796 1.00 0.00 H new ATOM 0 HB2 ASN A 52 -7.395 3.203 4.203 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -8.037 2.228 5.510 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -6.821 -0.039 5.612 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -5.065 0.075 5.452 1.00 0.00 H new ATOM 682 N ILE A 53 -10.116 2.818 2.949 1.00 0.00 N ATOM 683 CA ILE A 53 -11.539 3.273 2.981 1.00 0.00 C ATOM 684 C ILE A 53 -12.418 2.268 2.238 1.00 0.00 C ATOM 685 O ILE A 53 -13.547 2.017 2.611 1.00 0.00 O ATOM 686 CB ILE A 53 -11.645 4.643 2.309 1.00 0.00 C ATOM 687 CG1 ILE A 53 -10.853 5.662 3.135 1.00 0.00 C ATOM 688 CG2 ILE A 53 -13.115 5.069 2.231 1.00 0.00 C ATOM 689 CD1 ILE A 53 -10.759 6.991 2.381 1.00 0.00 C ATOM 0 H ILE A 53 -9.487 3.397 2.393 1.00 0.00 H new ATOM 0 HA ILE A 53 -11.875 3.346 4.015 1.00 0.00 H new ATOM 0 HB ILE A 53 -11.239 4.591 1.299 1.00 0.00 H new ATOM 0 HG12 ILE A 53 -11.338 5.815 4.099 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -9.853 5.279 3.338 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -13.186 6.045 1.752 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -13.675 4.337 1.649 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -13.531 5.128 3.237 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -10.194 7.708 2.977 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -10.254 6.834 1.428 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -11.762 7.379 2.201 1.00 0.00 H new