USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=7 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= -0.409 X(o=-0.43,f=-0.43) USER MOD Set 1.2: A 52 ASN : amide:sc= -0.0254 K(o=-0.43,f=-2.3!) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= 0.789 K(o=0.79,f=-3.5!) USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=-0.1) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 110:sc= -2.89! USER MOD Single : A 25 CYS SG : rot -15:sc= -0.128! USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.126 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 THR OG1 : rot 95:sc= 0.284 USER MOD Single : A 50 GLN : amide:sc= -0.281 K(o=-0.28,f=-2.9!) USER MOD ----------------------------------------------------------------- ATOM 13 N LEU A 12 4.964 3.223 8.970 1.00 0.00 N ATOM 14 CA LEU A 12 4.222 3.138 7.684 1.00 0.00 C ATOM 15 C LEU A 12 2.756 2.783 7.972 1.00 0.00 C ATOM 16 O LEU A 12 2.466 2.112 8.943 1.00 0.00 O ATOM 17 CB LEU A 12 4.852 2.036 6.826 1.00 0.00 C ATOM 18 CG LEU A 12 6.358 2.280 6.678 1.00 0.00 C ATOM 19 CD1 LEU A 12 6.990 1.080 5.965 1.00 0.00 C ATOM 20 CD2 LEU A 12 6.605 3.554 5.856 1.00 0.00 C ATOM 0 HA LEU A 12 4.270 4.092 7.158 1.00 0.00 H new ATOM 0 HB2 LEU A 12 4.677 1.063 7.284 1.00 0.00 H new ATOM 0 HB3 LEU A 12 4.381 2.015 5.843 1.00 0.00 H new ATOM 0 HG LEU A 12 6.805 2.403 7.665 1.00 0.00 H new ATOM 0 HD11 LEU A 12 8.062 1.245 5.855 1.00 0.00 H new ATOM 0 HD12 LEU A 12 6.820 0.177 6.552 1.00 0.00 H new ATOM 0 HD13 LEU A 12 6.538 0.963 4.980 1.00 0.00 H new ATOM 0 HD21 LEU A 12 7.678 3.720 5.756 1.00 0.00 H new ATOM 0 HD22 LEU A 12 6.161 3.441 4.867 1.00 0.00 H new ATOM 0 HD23 LEU A 12 6.152 4.407 6.361 1.00 0.00 H new ATOM 32 N PRO A 13 1.828 3.215 7.146 1.00 0.00 N ATOM 33 CA PRO A 13 0.382 2.909 7.353 1.00 0.00 C ATOM 34 C PRO A 13 0.125 1.394 7.355 1.00 0.00 C ATOM 35 O PRO A 13 0.942 0.621 6.898 1.00 0.00 O ATOM 36 CB PRO A 13 -0.328 3.603 6.171 1.00 0.00 C ATOM 37 CG PRO A 13 0.743 3.838 5.151 1.00 0.00 C ATOM 38 CD PRO A 13 2.037 4.034 5.938 1.00 0.00 C ATOM 0 HA PRO A 13 0.017 3.263 8.317 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -1.125 2.977 5.768 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -0.787 4.541 6.483 1.00 0.00 H new ATOM 0 HG2 PRO A 13 0.825 2.991 4.469 1.00 0.00 H new ATOM 0 HG3 PRO A 13 0.518 4.715 4.544 1.00 0.00 H new ATOM 0 HD2 PRO A 13 2.906 3.700 5.372 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.202 5.082 6.187 1.00 0.00 H new ATOM 46 N PRO A 14 -0.999 0.977 7.876 1.00 0.00 N ATOM 47 CA PRO A 14 -1.366 -0.468 7.953 1.00 0.00 C ATOM 48 C PRO A 14 -1.538 -1.108 6.567 1.00 0.00 C ATOM 49 O PRO A 14 -1.851 -0.447 5.600 1.00 0.00 O ATOM 50 CB PRO A 14 -2.694 -0.470 8.734 1.00 0.00 C ATOM 51 CG PRO A 14 -3.251 0.904 8.549 1.00 0.00 C ATOM 52 CD PRO A 14 -2.047 1.836 8.448 1.00 0.00 C ATOM 0 HA PRO A 14 -0.585 -1.058 8.432 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -3.377 -1.228 8.350 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -2.532 -0.692 9.789 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -3.863 0.959 7.649 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -3.890 1.182 9.387 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -2.256 2.695 7.810 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -1.758 2.227 9.424 1.00 0.00 H new ATOM 60 N ASN A 15 -1.338 -2.399 6.483 1.00 0.00 N ATOM 61 CA ASN A 15 -1.492 -3.121 5.184 1.00 0.00 C ATOM 62 C ASN A 15 -0.408 -2.689 4.188 1.00 0.00 C ATOM 63 O ASN A 15 -0.278 -3.271 3.129 1.00 0.00 O ATOM 64 CB ASN A 15 -2.878 -2.844 4.592 1.00 0.00 C ATOM 65 CG ASN A 15 -3.925 -2.852 5.709 1.00 0.00 C ATOM 66 OD1 ASN A 15 -4.096 -3.844 6.389 1.00 0.00 O ATOM 67 ND2 ASN A 15 -4.637 -1.781 5.927 1.00 0.00 N ATOM 0 H ASN A 15 -1.071 -2.991 7.270 1.00 0.00 H new ATOM 0 HA ASN A 15 -1.385 -4.189 5.372 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -2.881 -1.880 4.084 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -3.123 -3.599 3.845 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -5.337 -1.776 6.669 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -4.493 -0.948 5.356 1.00 0.00 H new ATOM 74 N LEU A 16 0.372 -1.681 4.509 1.00 0.00 N ATOM 75 CA LEU A 16 1.449 -1.224 3.564 1.00 0.00 C ATOM 76 C LEU A 16 2.821 -1.634 4.097 1.00 0.00 C ATOM 77 O LEU A 16 3.071 -1.617 5.287 1.00 0.00 O ATOM 78 CB LEU A 16 1.397 0.303 3.409 1.00 0.00 C ATOM 79 CG LEU A 16 2.495 0.778 2.410 1.00 0.00 C ATOM 80 CD1 LEU A 16 1.937 1.868 1.483 1.00 0.00 C ATOM 81 CD2 LEU A 16 3.702 1.348 3.173 1.00 0.00 C ATOM 0 H LEU A 16 0.311 -1.156 5.381 1.00 0.00 H new ATOM 0 HA LEU A 16 1.285 -1.692 2.593 1.00 0.00 H new ATOM 0 HB2 LEU A 16 0.413 0.607 3.051 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.545 0.780 4.378 1.00 0.00 H new ATOM 0 HG LEU A 16 2.809 -0.082 1.818 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.715 2.190 0.791 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.093 1.470 0.920 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.607 2.719 2.079 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.460 1.675 2.462 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.382 2.196 3.779 1.00 0.00 H new ATOM 0 HD23 LEU A 16 4.120 0.577 3.820 1.00 0.00 H new ATOM 93 N TYR A 17 3.716 -2.003 3.214 1.00 0.00 N ATOM 94 CA TYR A 17 5.088 -2.418 3.639 1.00 0.00 C ATOM 95 C TYR A 17 6.120 -1.820 2.693 1.00 0.00 C ATOM 96 O TYR A 17 5.836 -0.914 1.935 1.00 0.00 O ATOM 97 CB TYR A 17 5.200 -3.938 3.569 1.00 0.00 C ATOM 98 CG TYR A 17 4.054 -4.545 4.322 1.00 0.00 C ATOM 99 CD1 TYR A 17 2.794 -4.620 3.726 1.00 0.00 C ATOM 100 CD2 TYR A 17 4.252 -5.026 5.615 1.00 0.00 C ATOM 101 CE1 TYR A 17 1.722 -5.180 4.426 1.00 0.00 C ATOM 102 CE2 TYR A 17 3.182 -5.589 6.322 1.00 0.00 C ATOM 103 CZ TYR A 17 1.914 -5.666 5.726 1.00 0.00 C ATOM 104 OH TYR A 17 0.857 -6.219 6.421 1.00 0.00 O ATOM 0 H TYR A 17 3.553 -2.035 2.208 1.00 0.00 H new ATOM 0 HA TYR A 17 5.266 -2.070 4.656 1.00 0.00 H new ATOM 0 HB2 TYR A 17 5.187 -4.269 2.531 1.00 0.00 H new ATOM 0 HB3 TYR A 17 6.148 -4.266 3.996 1.00 0.00 H new ATOM 0 HD1 TYR A 17 2.648 -4.245 2.724 1.00 0.00 H new ATOM 0 HD2 TYR A 17 5.229 -4.965 6.071 1.00 0.00 H new ATOM 0 HE1 TYR A 17 0.747 -5.238 3.966 1.00 0.00 H new ATOM 0 HE2 TYR A 17 3.333 -5.963 7.324 1.00 0.00 H new ATOM 0 HH TYR A 17 1.163 -6.507 7.306 1.00 0.00 H new ATOM 114 N ILE A 18 7.317 -2.342 2.721 1.00 0.00 N ATOM 115 CA ILE A 18 8.384 -1.826 1.805 1.00 0.00 C ATOM 116 C ILE A 18 9.260 -2.986 1.325 1.00 0.00 C ATOM 117 O ILE A 18 9.429 -3.976 2.007 1.00 0.00 O ATOM 118 CB ILE A 18 9.242 -0.773 2.528 1.00 0.00 C ATOM 119 CG1 ILE A 18 10.015 0.046 1.485 1.00 0.00 C ATOM 120 CG2 ILE A 18 10.234 -1.451 3.482 1.00 0.00 C ATOM 121 CD1 ILE A 18 10.806 1.159 2.177 1.00 0.00 C ATOM 0 H ILE A 18 7.605 -3.103 3.337 1.00 0.00 H new ATOM 0 HA ILE A 18 7.914 -1.356 0.941 1.00 0.00 H new ATOM 0 HB ILE A 18 8.590 -0.121 3.109 1.00 0.00 H new ATOM 0 HG12 ILE A 18 10.693 -0.603 0.930 1.00 0.00 H new ATOM 0 HG13 ILE A 18 9.322 0.476 0.762 1.00 0.00 H new ATOM 0 HG21 ILE A 18 10.832 -0.691 3.985 1.00 0.00 H new ATOM 0 HG22 ILE A 18 9.686 -2.031 4.224 1.00 0.00 H new ATOM 0 HG23 ILE A 18 10.889 -2.113 2.916 1.00 0.00 H new ATOM 0 HD11 ILE A 18 11.352 1.736 1.430 1.00 0.00 H new ATOM 0 HD12 ILE A 18 10.119 1.815 2.711 1.00 0.00 H new ATOM 0 HD13 ILE A 18 11.511 0.720 2.883 1.00 0.00 H new ATOM 133 N ARG A 19 9.816 -2.865 0.150 1.00 0.00 N ATOM 134 CA ARG A 19 10.686 -3.951 -0.392 1.00 0.00 C ATOM 135 C ARG A 19 12.141 -3.679 -0.004 1.00 0.00 C ATOM 136 O ARG A 19 12.489 -2.593 0.415 1.00 0.00 O ATOM 137 CB ARG A 19 10.557 -3.978 -1.918 1.00 0.00 C ATOM 138 CG ARG A 19 11.316 -5.182 -2.486 1.00 0.00 C ATOM 139 CD ARG A 19 10.845 -5.455 -3.916 1.00 0.00 C ATOM 140 NE ARG A 19 10.591 -4.161 -4.612 1.00 0.00 N ATOM 141 CZ ARG A 19 10.447 -4.134 -5.908 1.00 0.00 C ATOM 142 NH1 ARG A 19 10.502 -5.244 -6.593 1.00 0.00 N ATOM 143 NH2 ARG A 19 10.241 -3.000 -6.519 1.00 0.00 N ATOM 0 H ARG A 19 9.705 -2.057 -0.462 1.00 0.00 H new ATOM 0 HA ARG A 19 10.378 -4.912 0.019 1.00 0.00 H new ATOM 0 HB2 ARG A 19 9.506 -4.033 -2.202 1.00 0.00 H new ATOM 0 HB3 ARG A 19 10.953 -3.055 -2.341 1.00 0.00 H new ATOM 0 HG2 ARG A 19 12.388 -4.987 -2.476 1.00 0.00 H new ATOM 0 HG3 ARG A 19 11.146 -6.060 -1.862 1.00 0.00 H new ATOM 0 HD2 ARG A 19 11.599 -6.028 -4.455 1.00 0.00 H new ATOM 0 HD3 ARG A 19 9.936 -6.057 -3.902 1.00 0.00 H new ATOM 0 HE ARG A 19 10.530 -3.296 -4.074 1.00 0.00 H new ATOM 0 HH11 ARG A 19 10.657 -6.131 -6.115 1.00 0.00 H new ATOM 0 HH12 ARG A 19 10.389 -5.224 -7.607 1.00 0.00 H new ATOM 0 HH21 ARG A 19 10.192 -2.133 -5.983 1.00 0.00 H new ATOM 0 HH22 ARG A 19 10.129 -2.980 -7.533 1.00 0.00 H new ATOM 157 N ASN A 20 12.995 -4.657 -0.137 1.00 0.00 N ATOM 158 CA ASN A 20 14.427 -4.451 0.224 1.00 0.00 C ATOM 159 C ASN A 20 15.053 -3.443 -0.742 1.00 0.00 C ATOM 160 O ASN A 20 16.134 -2.937 -0.513 1.00 0.00 O ATOM 161 CB ASN A 20 15.172 -5.785 0.133 1.00 0.00 C ATOM 162 CG ASN A 20 14.715 -6.539 -1.118 1.00 0.00 C ATOM 163 OD1 ASN A 20 13.614 -7.051 -1.165 1.00 0.00 O ATOM 164 ND2 ASN A 20 15.520 -6.628 -2.141 1.00 0.00 N ATOM 0 H ASN A 20 12.763 -5.589 -0.480 1.00 0.00 H new ATOM 0 HA ASN A 20 14.497 -4.068 1.242 1.00 0.00 H new ATOM 0 HB2 ASN A 20 16.247 -5.611 0.094 1.00 0.00 H new ATOM 0 HB3 ASN A 20 14.978 -6.384 1.023 1.00 0.00 H new ATOM 0 HD21 ASN A 20 15.225 -7.127 -2.980 1.00 0.00 H new ATOM 0 HD22 ASN A 20 16.444 -6.198 -2.102 1.00 0.00 H new ATOM 171 N ASN A 21 14.381 -3.145 -1.822 1.00 0.00 N ATOM 172 CA ASN A 21 14.931 -2.171 -2.806 1.00 0.00 C ATOM 173 C ASN A 21 14.480 -0.761 -2.421 1.00 0.00 C ATOM 174 O ASN A 21 14.812 0.210 -3.073 1.00 0.00 O ATOM 175 CB ASN A 21 14.400 -2.515 -4.198 1.00 0.00 C ATOM 176 CG ASN A 21 15.138 -3.742 -4.737 1.00 0.00 C ATOM 177 OD1 ASN A 21 16.348 -3.739 -4.846 1.00 0.00 O ATOM 178 ND2 ASN A 21 14.454 -4.799 -5.084 1.00 0.00 N ATOM 0 H ASN A 21 13.471 -3.537 -2.065 1.00 0.00 H new ATOM 0 HA ASN A 21 16.020 -2.217 -2.808 1.00 0.00 H new ATOM 0 HB2 ASN A 21 13.329 -2.713 -4.152 1.00 0.00 H new ATOM 0 HB3 ASN A 21 14.539 -1.669 -4.871 1.00 0.00 H new ATOM 0 HD21 ASN A 21 14.936 -5.622 -5.446 1.00 0.00 H new ATOM 0 HD22 ASN A 21 13.438 -4.802 -4.993 1.00 0.00 H new ATOM 185 N GLY A 22 13.727 -0.643 -1.361 1.00 0.00 N ATOM 186 CA GLY A 22 13.249 0.699 -0.921 1.00 0.00 C ATOM 187 C GLY A 22 11.960 1.054 -1.663 1.00 0.00 C ATOM 188 O GLY A 22 11.495 2.176 -1.618 1.00 0.00 O ATOM 0 H GLY A 22 13.421 -1.422 -0.778 1.00 0.00 H new ATOM 0 HA2 GLY A 22 13.073 0.699 0.155 1.00 0.00 H new ATOM 0 HA3 GLY A 22 14.013 1.451 -1.119 1.00 0.00 H new ATOM 192 N TYR A 23 11.373 0.104 -2.341 1.00 0.00 N ATOM 193 CA TYR A 23 10.106 0.384 -3.079 1.00 0.00 C ATOM 194 C TYR A 23 8.928 0.181 -2.122 1.00 0.00 C ATOM 195 O TYR A 23 8.844 -0.817 -1.434 1.00 0.00 O ATOM 196 CB TYR A 23 9.981 -0.592 -4.269 1.00 0.00 C ATOM 197 CG TYR A 23 10.618 0.001 -5.508 1.00 0.00 C ATOM 198 CD1 TYR A 23 12.012 0.045 -5.629 1.00 0.00 C ATOM 199 CD2 TYR A 23 9.811 0.500 -6.539 1.00 0.00 C ATOM 200 CE1 TYR A 23 12.599 0.587 -6.780 1.00 0.00 C ATOM 201 CE2 TYR A 23 10.397 1.043 -7.688 1.00 0.00 C ATOM 202 CZ TYR A 23 11.791 1.086 -7.809 1.00 0.00 C ATOM 203 OH TYR A 23 12.369 1.618 -8.943 1.00 0.00 O ATOM 0 H TYR A 23 11.716 -0.854 -2.416 1.00 0.00 H new ATOM 0 HA TYR A 23 10.108 1.408 -3.454 1.00 0.00 H new ATOM 0 HB2 TYR A 23 10.462 -1.539 -4.023 1.00 0.00 H new ATOM 0 HB3 TYR A 23 8.930 -0.809 -4.461 1.00 0.00 H new ATOM 0 HD1 TYR A 23 12.635 -0.339 -4.835 1.00 0.00 H new ATOM 0 HD2 TYR A 23 8.735 0.466 -6.447 1.00 0.00 H new ATOM 0 HE1 TYR A 23 13.674 0.620 -6.874 1.00 0.00 H new ATOM 0 HE2 TYR A 23 9.774 1.429 -8.481 1.00 0.00 H new ATOM 0 HH TYR A 23 11.667 1.918 -9.558 1.00 0.00 H new ATOM 213 N TYR A 24 8.012 1.111 -2.078 1.00 0.00 N ATOM 214 CA TYR A 24 6.842 0.950 -1.170 1.00 0.00 C ATOM 215 C TYR A 24 5.802 0.080 -1.878 1.00 0.00 C ATOM 216 O TYR A 24 5.666 0.128 -3.083 1.00 0.00 O ATOM 217 CB TYR A 24 6.243 2.323 -0.852 1.00 0.00 C ATOM 218 CG TYR A 24 7.133 3.039 0.142 1.00 0.00 C ATOM 219 CD1 TYR A 24 7.288 2.523 1.435 1.00 0.00 C ATOM 220 CD2 TYR A 24 7.806 4.211 -0.229 1.00 0.00 C ATOM 221 CE1 TYR A 24 8.114 3.178 2.356 1.00 0.00 C ATOM 222 CE2 TYR A 24 8.635 4.865 0.694 1.00 0.00 C ATOM 223 CZ TYR A 24 8.788 4.346 1.986 1.00 0.00 C ATOM 224 OH TYR A 24 9.605 4.985 2.895 1.00 0.00 O ATOM 0 H TYR A 24 8.023 1.970 -2.628 1.00 0.00 H new ATOM 0 HA TYR A 24 7.150 0.479 -0.236 1.00 0.00 H new ATOM 0 HB2 TYR A 24 6.150 2.912 -1.764 1.00 0.00 H new ATOM 0 HB3 TYR A 24 5.239 2.209 -0.443 1.00 0.00 H new ATOM 0 HD1 TYR A 24 6.770 1.620 1.721 1.00 0.00 H new ATOM 0 HD2 TYR A 24 7.686 4.610 -1.225 1.00 0.00 H new ATOM 0 HE1 TYR A 24 8.231 2.781 3.353 1.00 0.00 H new ATOM 0 HE2 TYR A 24 9.155 5.768 0.409 1.00 0.00 H new ATOM 0 HH TYR A 24 10.541 4.881 2.623 1.00 0.00 H new ATOM 234 N CYS A 25 5.076 -0.731 -1.151 1.00 0.00 N ATOM 235 CA CYS A 25 4.065 -1.610 -1.813 1.00 0.00 C ATOM 236 C CYS A 25 2.872 -1.857 -0.889 1.00 0.00 C ATOM 237 O CYS A 25 3.010 -1.967 0.313 1.00 0.00 O ATOM 238 CB CYS A 25 4.718 -2.950 -2.159 1.00 0.00 C ATOM 239 SG CYS A 25 6.189 -2.658 -3.172 1.00 0.00 S ATOM 0 H CYS A 25 5.138 -0.822 -0.137 1.00 0.00 H new ATOM 0 HA CYS A 25 3.709 -1.116 -2.717 1.00 0.00 H new ATOM 0 HB2 CYS A 25 4.991 -3.481 -1.247 1.00 0.00 H new ATOM 0 HB3 CYS A 25 4.012 -3.583 -2.697 1.00 0.00 H new ATOM 0 HG CYS A 25 6.166 -1.442 -3.631 1.00 0.00 H new ATOM 245 N TYR A 26 1.697 -1.959 -1.457 1.00 0.00 N ATOM 246 CA TYR A 26 0.471 -2.218 -0.645 1.00 0.00 C ATOM 247 C TYR A 26 0.142 -3.707 -0.731 1.00 0.00 C ATOM 248 O TYR A 26 0.497 -4.362 -1.688 1.00 0.00 O ATOM 249 CB TYR A 26 -0.694 -1.405 -1.214 1.00 0.00 C ATOM 250 CG TYR A 26 -1.895 -1.549 -0.314 1.00 0.00 C ATOM 251 CD1 TYR A 26 -2.793 -2.605 -0.509 1.00 0.00 C ATOM 252 CD2 TYR A 26 -2.110 -0.628 0.717 1.00 0.00 C ATOM 253 CE1 TYR A 26 -3.907 -2.740 0.328 1.00 0.00 C ATOM 254 CE2 TYR A 26 -3.225 -0.762 1.554 1.00 0.00 C ATOM 255 CZ TYR A 26 -4.123 -1.818 1.359 1.00 0.00 C ATOM 256 OH TYR A 26 -5.222 -1.951 2.184 1.00 0.00 O ATOM 0 H TYR A 26 1.534 -1.873 -2.460 1.00 0.00 H new ATOM 0 HA TYR A 26 0.637 -1.929 0.393 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -0.412 -0.355 -1.297 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -0.936 -1.751 -2.219 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -2.626 -3.316 -1.305 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -1.416 0.186 0.867 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -4.600 -3.555 0.178 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -3.392 -0.051 2.350 1.00 0.00 H new ATOM 0 HH TYR A 26 -5.222 -1.230 2.847 1.00 0.00 H new ATOM 266 N ARG A 27 -0.523 -4.254 0.261 1.00 0.00 N ATOM 267 CA ARG A 27 -0.863 -5.720 0.235 1.00 0.00 C ATOM 268 C ARG A 27 -2.379 -5.914 0.199 1.00 0.00 C ATOM 269 O ARG A 27 -3.083 -5.554 1.122 1.00 0.00 O ATOM 270 CB ARG A 27 -0.304 -6.395 1.492 1.00 0.00 C ATOM 271 CG ARG A 27 -0.625 -7.907 1.468 1.00 0.00 C ATOM 272 CD ARG A 27 0.474 -8.696 2.193 1.00 0.00 C ATOM 273 NE ARG A 27 1.627 -8.899 1.270 1.00 0.00 N ATOM 274 CZ ARG A 27 2.778 -9.295 1.740 1.00 0.00 C ATOM 275 NH1 ARG A 27 2.918 -9.518 3.018 1.00 0.00 N ATOM 276 NH2 ARG A 27 3.787 -9.474 0.933 1.00 0.00 N ATOM 0 H ARG A 27 -0.846 -3.752 1.088 1.00 0.00 H new ATOM 0 HA ARG A 27 -0.423 -6.166 -0.657 1.00 0.00 H new ATOM 0 HB2 ARG A 27 0.774 -6.245 1.546 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -0.735 -5.938 2.383 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -1.588 -8.089 1.945 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -0.710 -8.251 0.437 1.00 0.00 H new ATOM 0 HD2 ARG A 27 0.797 -8.157 3.084 1.00 0.00 H new ATOM 0 HD3 ARG A 27 0.087 -9.659 2.526 1.00 0.00 H new ATOM 0 HE ARG A 27 1.516 -8.728 0.271 1.00 0.00 H new ATOM 0 HH11 ARG A 27 2.128 -9.383 3.649 1.00 0.00 H new ATOM 0 HH12 ARG A 27 3.817 -9.828 3.386 1.00 0.00 H new ATOM 0 HH21 ARG A 27 3.677 -9.304 -0.067 1.00 0.00 H new ATOM 0 HH22 ARG A 27 4.686 -9.784 1.302 1.00 0.00 H new ATOM 290 N ASP A 28 -2.884 -6.494 -0.857 1.00 0.00 N ATOM 291 CA ASP A 28 -4.356 -6.727 -0.945 1.00 0.00 C ATOM 292 C ASP A 28 -4.725 -7.926 -0.047 1.00 0.00 C ATOM 293 O ASP A 28 -4.031 -8.924 -0.052 1.00 0.00 O ATOM 294 CB ASP A 28 -4.731 -7.041 -2.395 1.00 0.00 C ATOM 295 CG ASP A 28 -4.234 -5.916 -3.305 1.00 0.00 C ATOM 296 OD1 ASP A 28 -3.222 -5.318 -2.976 1.00 0.00 O ATOM 297 OD2 ASP A 28 -4.874 -5.671 -4.314 1.00 0.00 O ATOM 0 H ASP A 28 -2.344 -6.816 -1.660 1.00 0.00 H new ATOM 0 HA ASP A 28 -4.895 -5.839 -0.616 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -4.290 -7.990 -2.699 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -5.812 -7.148 -2.488 1.00 0.00 H new ATOM 302 N PRO A 29 -5.796 -7.854 0.720 1.00 0.00 N ATOM 303 CA PRO A 29 -6.205 -8.979 1.615 1.00 0.00 C ATOM 304 C PRO A 29 -6.941 -10.110 0.874 1.00 0.00 C ATOM 305 O PRO A 29 -7.151 -11.174 1.420 1.00 0.00 O ATOM 306 CB PRO A 29 -7.136 -8.300 2.623 1.00 0.00 C ATOM 307 CG PRO A 29 -7.785 -7.202 1.844 1.00 0.00 C ATOM 308 CD PRO A 29 -6.731 -6.712 0.840 1.00 0.00 C ATOM 0 HA PRO A 29 -5.341 -9.470 2.063 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -7.874 -8.999 3.016 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -6.581 -7.909 3.476 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -8.675 -7.563 1.329 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -8.103 -6.393 2.502 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -7.181 -6.461 -0.121 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -6.224 -5.816 1.198 1.00 0.00 H new ATOM 316 N ARG A 30 -7.337 -9.899 -0.357 1.00 0.00 N ATOM 317 CA ARG A 30 -8.055 -10.984 -1.097 1.00 0.00 C ATOM 318 C ARG A 30 -7.033 -11.867 -1.816 1.00 0.00 C ATOM 319 O ARG A 30 -7.200 -13.067 -1.916 1.00 0.00 O ATOM 320 CB ARG A 30 -9.022 -10.370 -2.125 1.00 0.00 C ATOM 321 CG ARG A 30 -8.392 -9.120 -2.777 1.00 0.00 C ATOM 322 CD ARG A 30 -8.824 -7.857 -2.024 1.00 0.00 C ATOM 323 NE ARG A 30 -10.243 -7.543 -2.357 1.00 0.00 N ATOM 324 CZ ARG A 30 -10.919 -6.707 -1.617 1.00 0.00 C ATOM 325 NH1 ARG A 30 -10.353 -6.143 -0.584 1.00 0.00 N ATOM 326 NH2 ARG A 30 -12.161 -6.433 -1.909 1.00 0.00 N ATOM 0 H ARG A 30 -7.197 -9.033 -0.877 1.00 0.00 H new ATOM 0 HA ARG A 30 -8.626 -11.585 -0.389 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -9.263 -11.106 -2.892 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -9.959 -10.100 -1.637 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -7.305 -9.204 -2.767 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -8.697 -9.052 -3.821 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -8.715 -8.006 -0.950 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -8.181 -7.020 -2.297 1.00 0.00 H new ATOM 0 HE ARG A 30 -10.686 -7.982 -3.164 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -9.382 -6.356 -0.355 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -10.882 -5.490 -0.006 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -12.604 -6.872 -2.716 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -12.689 -5.780 -1.330 1.00 0.00 H new ATOM 340 N THR A 31 -5.978 -11.281 -2.318 1.00 0.00 N ATOM 341 CA THR A 31 -4.934 -12.066 -3.036 1.00 0.00 C ATOM 342 C THR A 31 -3.687 -12.171 -2.159 1.00 0.00 C ATOM 343 O THR A 31 -2.807 -12.970 -2.405 1.00 0.00 O ATOM 344 CB THR A 31 -4.580 -11.336 -4.329 1.00 0.00 C ATOM 345 OG1 THR A 31 -4.078 -10.042 -4.018 1.00 0.00 O ATOM 346 CG2 THR A 31 -5.828 -11.205 -5.201 1.00 0.00 C ATOM 0 H THR A 31 -5.794 -10.279 -2.260 1.00 0.00 H new ATOM 0 HA THR A 31 -5.305 -13.066 -3.259 1.00 0.00 H new ATOM 0 HB THR A 31 -3.820 -11.901 -4.870 1.00 0.00 H new ATOM 0 HG1 THR A 31 -3.848 -9.572 -4.847 1.00 0.00 H new ATOM 0 HG21 THR A 31 -5.574 -10.684 -6.124 1.00 0.00 H new ATOM 0 HG22 THR A 31 -6.212 -12.197 -5.439 1.00 0.00 H new ATOM 0 HG23 THR A 31 -6.590 -10.641 -4.663 1.00 0.00 H new ATOM 354 N GLY A 32 -3.605 -11.364 -1.137 1.00 0.00 N ATOM 355 CA GLY A 32 -2.412 -11.412 -0.245 1.00 0.00 C ATOM 356 C GLY A 32 -1.171 -11.014 -1.042 1.00 0.00 C ATOM 357 O GLY A 32 -0.080 -10.933 -0.512 1.00 0.00 O ATOM 0 H GLY A 32 -4.312 -10.674 -0.881 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -2.548 -10.737 0.600 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -2.290 -12.415 0.164 1.00 0.00 H new ATOM 361 N LYS A 33 -1.326 -10.763 -2.315 1.00 0.00 N ATOM 362 CA LYS A 33 -0.152 -10.371 -3.143 1.00 0.00 C ATOM 363 C LYS A 33 0.230 -8.924 -2.802 1.00 0.00 C ATOM 364 O LYS A 33 -0.258 -8.357 -1.844 1.00 0.00 O ATOM 365 CB LYS A 33 -0.520 -10.503 -4.645 1.00 0.00 C ATOM 366 CG LYS A 33 0.416 -11.498 -5.354 1.00 0.00 C ATOM 367 CD LYS A 33 1.817 -10.884 -5.527 1.00 0.00 C ATOM 368 CE LYS A 33 1.805 -9.786 -6.604 1.00 0.00 C ATOM 369 NZ LYS A 33 3.173 -9.649 -7.181 1.00 0.00 N ATOM 0 H LYS A 33 -2.214 -10.813 -2.815 1.00 0.00 H new ATOM 0 HA LYS A 33 0.698 -11.021 -2.936 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -1.553 -10.837 -4.743 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -0.453 -9.528 -5.127 1.00 0.00 H new ATOM 0 HG2 LYS A 33 0.484 -12.419 -4.775 1.00 0.00 H new ATOM 0 HG3 LYS A 33 0.005 -11.763 -6.328 1.00 0.00 H new ATOM 0 HD2 LYS A 33 2.155 -10.466 -4.579 1.00 0.00 H new ATOM 0 HD3 LYS A 33 2.528 -11.662 -5.803 1.00 0.00 H new ATOM 0 HE2 LYS A 33 1.090 -10.037 -7.388 1.00 0.00 H new ATOM 0 HE3 LYS A 33 1.484 -8.839 -6.171 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 3.170 -8.907 -7.910 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 3.843 -9.392 -6.428 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 3.462 -10.552 -7.608 1.00 0.00 H new ATOM 383 N GLU A 34 1.104 -8.328 -3.578 1.00 0.00 N ATOM 384 CA GLU A 34 1.534 -6.919 -3.305 1.00 0.00 C ATOM 385 C GLU A 34 1.381 -6.070 -4.569 1.00 0.00 C ATOM 386 O GLU A 34 1.137 -6.575 -5.647 1.00 0.00 O ATOM 387 CB GLU A 34 3.004 -6.917 -2.874 1.00 0.00 C ATOM 388 CG GLU A 34 3.243 -8.035 -1.858 1.00 0.00 C ATOM 389 CD GLU A 34 4.583 -7.811 -1.154 1.00 0.00 C ATOM 390 OE1 GLU A 34 4.846 -6.685 -0.767 1.00 0.00 O ATOM 391 OE2 GLU A 34 5.323 -8.771 -1.012 1.00 0.00 O ATOM 0 H GLU A 34 1.540 -8.759 -4.393 1.00 0.00 H new ATOM 0 HA GLU A 34 0.911 -6.501 -2.514 1.00 0.00 H new ATOM 0 HB2 GLU A 34 3.648 -7.057 -3.742 1.00 0.00 H new ATOM 0 HB3 GLU A 34 3.264 -5.953 -2.437 1.00 0.00 H new ATOM 0 HG2 GLU A 34 2.435 -8.054 -1.126 1.00 0.00 H new ATOM 0 HG3 GLU A 34 3.242 -9.003 -2.360 1.00 0.00 H new ATOM 398 N PHE A 35 1.526 -4.776 -4.432 1.00 0.00 N ATOM 399 CA PHE A 35 1.397 -3.856 -5.607 1.00 0.00 C ATOM 400 C PHE A 35 2.557 -2.854 -5.574 1.00 0.00 C ATOM 401 O PHE A 35 2.763 -2.164 -4.597 1.00 0.00 O ATOM 402 CB PHE A 35 0.054 -3.103 -5.516 1.00 0.00 C ATOM 403 CG PHE A 35 -1.029 -3.878 -6.235 1.00 0.00 C ATOM 404 CD1 PHE A 35 -1.626 -4.984 -5.619 1.00 0.00 C ATOM 405 CD2 PHE A 35 -1.432 -3.487 -7.517 1.00 0.00 C ATOM 406 CE1 PHE A 35 -2.626 -5.701 -6.287 1.00 0.00 C ATOM 407 CE2 PHE A 35 -2.432 -4.203 -8.185 1.00 0.00 C ATOM 408 CZ PHE A 35 -3.029 -5.310 -7.570 1.00 0.00 C ATOM 0 H PHE A 35 1.730 -4.311 -3.547 1.00 0.00 H new ATOM 0 HA PHE A 35 1.427 -4.423 -6.537 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -0.222 -2.962 -4.471 1.00 0.00 H new ATOM 0 HB3 PHE A 35 0.154 -2.111 -5.956 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -1.315 -5.284 -4.629 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -0.971 -2.633 -7.991 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -3.086 -6.555 -5.813 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -2.743 -3.902 -9.174 1.00 0.00 H new ATOM 0 HZ PHE A 35 -3.801 -5.863 -8.085 1.00 0.00 H new ATOM 418 N GLY A 36 3.311 -2.767 -6.634 1.00 0.00 N ATOM 419 CA GLY A 36 4.453 -1.809 -6.658 1.00 0.00 C ATOM 420 C GLY A 36 3.926 -0.391 -6.882 1.00 0.00 C ATOM 421 O GLY A 36 3.271 -0.111 -7.866 1.00 0.00 O ATOM 0 H GLY A 36 3.187 -3.317 -7.484 1.00 0.00 H new ATOM 0 HA2 GLY A 36 5.003 -1.859 -5.718 1.00 0.00 H new ATOM 0 HA3 GLY A 36 5.151 -2.078 -7.451 1.00 0.00 H new ATOM 425 N LEU A 37 4.213 0.508 -5.973 1.00 0.00 N ATOM 426 CA LEU A 37 3.739 1.922 -6.118 1.00 0.00 C ATOM 427 C LEU A 37 4.917 2.808 -6.519 1.00 0.00 C ATOM 428 O LEU A 37 4.838 3.579 -7.454 1.00 0.00 O ATOM 429 CB LEU A 37 3.176 2.409 -4.779 1.00 0.00 C ATOM 430 CG LEU A 37 2.183 1.380 -4.231 1.00 0.00 C ATOM 431 CD1 LEU A 37 1.582 1.902 -2.922 1.00 0.00 C ATOM 432 CD2 LEU A 37 1.063 1.137 -5.253 1.00 0.00 C ATOM 0 H LEU A 37 4.759 0.323 -5.131 1.00 0.00 H new ATOM 0 HA LEU A 37 2.963 1.971 -6.882 1.00 0.00 H new ATOM 0 HB2 LEU A 37 3.987 2.561 -4.067 1.00 0.00 H new ATOM 0 HB3 LEU A 37 2.682 3.372 -4.910 1.00 0.00 H new ATOM 0 HG LEU A 37 2.703 0.440 -4.045 1.00 0.00 H new ATOM 0 HD11 LEU A 37 0.875 1.171 -2.530 1.00 0.00 H new ATOM 0 HD12 LEU A 37 2.378 2.063 -2.195 1.00 0.00 H new ATOM 0 HD13 LEU A 37 1.065 2.843 -3.109 1.00 0.00 H new ATOM 0 HD21 LEU A 37 0.361 0.404 -4.856 1.00 0.00 H new ATOM 0 HD22 LEU A 37 0.539 2.073 -5.448 1.00 0.00 H new ATOM 0 HD23 LEU A 37 1.493 0.762 -6.182 1.00 0.00 H new ATOM 444 N GLY A 38 6.014 2.701 -5.818 1.00 0.00 N ATOM 445 CA GLY A 38 7.206 3.534 -6.153 1.00 0.00 C ATOM 446 C GLY A 38 8.045 3.758 -4.893 1.00 0.00 C ATOM 447 O GLY A 38 7.811 3.156 -3.865 1.00 0.00 O ATOM 0 H GLY A 38 6.136 2.071 -5.025 1.00 0.00 H new ATOM 0 HA2 GLY A 38 7.805 3.039 -6.918 1.00 0.00 H new ATOM 0 HA3 GLY A 38 6.889 4.492 -6.566 1.00 0.00 H new ATOM 451 N ARG A 39 9.022 4.625 -4.966 1.00 0.00 N ATOM 452 CA ARG A 39 9.885 4.902 -3.776 1.00 0.00 C ATOM 453 C ARG A 39 9.394 6.175 -3.082 1.00 0.00 C ATOM 454 O ARG A 39 9.975 6.635 -2.120 1.00 0.00 O ATOM 455 CB ARG A 39 11.340 5.104 -4.228 1.00 0.00 C ATOM 456 CG ARG A 39 11.727 4.061 -5.304 1.00 0.00 C ATOM 457 CD ARG A 39 11.555 4.656 -6.709 1.00 0.00 C ATOM 458 NE ARG A 39 12.772 5.437 -7.070 1.00 0.00 N ATOM 459 CZ ARG A 39 12.982 5.783 -8.310 1.00 0.00 C ATOM 460 NH1 ARG A 39 12.117 5.460 -9.232 1.00 0.00 N ATOM 461 NH2 ARG A 39 14.054 6.453 -8.628 1.00 0.00 N ATOM 0 H ARG A 39 9.261 5.156 -5.803 1.00 0.00 H new ATOM 0 HA ARG A 39 9.832 4.059 -3.087 1.00 0.00 H new ATOM 0 HB2 ARG A 39 11.466 6.110 -4.628 1.00 0.00 H new ATOM 0 HB3 ARG A 39 12.008 5.015 -3.371 1.00 0.00 H new ATOM 0 HG2 ARG A 39 12.760 3.745 -5.159 1.00 0.00 H new ATOM 0 HG3 ARG A 39 11.105 3.172 -5.199 1.00 0.00 H new ATOM 0 HD2 ARG A 39 11.392 3.860 -7.435 1.00 0.00 H new ATOM 0 HD3 ARG A 39 10.675 5.299 -6.738 1.00 0.00 H new ATOM 0 HE ARG A 39 13.441 5.701 -6.347 1.00 0.00 H new ATOM 0 HH11 ARG A 39 11.277 4.937 -8.983 1.00 0.00 H new ATOM 0 HH12 ARG A 39 12.281 5.730 -10.202 1.00 0.00 H new ATOM 0 HH21 ARG A 39 14.729 6.707 -7.907 1.00 0.00 H new ATOM 0 HH22 ARG A 39 14.218 6.723 -9.598 1.00 0.00 H new ATOM 475 N ASP A 40 8.336 6.757 -3.577 1.00 0.00 N ATOM 476 CA ASP A 40 7.806 8.016 -2.969 1.00 0.00 C ATOM 477 C ASP A 40 6.662 7.692 -2.006 1.00 0.00 C ATOM 478 O ASP A 40 5.531 7.514 -2.411 1.00 0.00 O ATOM 479 CB ASP A 40 7.274 8.918 -4.083 1.00 0.00 C ATOM 480 CG ASP A 40 8.398 9.227 -5.073 1.00 0.00 C ATOM 481 OD1 ASP A 40 8.742 8.345 -5.843 1.00 0.00 O ATOM 482 OD2 ASP A 40 8.896 10.341 -5.046 1.00 0.00 O ATOM 0 H ASP A 40 7.811 6.414 -4.382 1.00 0.00 H new ATOM 0 HA ASP A 40 8.606 8.516 -2.423 1.00 0.00 H new ATOM 0 HB2 ASP A 40 6.447 8.429 -4.597 1.00 0.00 H new ATOM 0 HB3 ASP A 40 6.883 9.844 -3.660 1.00 0.00 H new ATOM 487 N ARG A 41 6.941 7.631 -0.731 1.00 0.00 N ATOM 488 CA ARG A 41 5.857 7.336 0.249 1.00 0.00 C ATOM 489 C ARG A 41 4.756 8.385 0.102 1.00 0.00 C ATOM 490 O ARG A 41 3.648 8.205 0.559 1.00 0.00 O ATOM 491 CB ARG A 41 6.411 7.379 1.675 1.00 0.00 C ATOM 492 CG ARG A 41 7.273 8.635 1.858 1.00 0.00 C ATOM 493 CD ARG A 41 7.785 8.733 3.314 1.00 0.00 C ATOM 494 NE ARG A 41 9.240 9.107 3.324 1.00 0.00 N ATOM 495 CZ ARG A 41 10.143 8.392 2.710 1.00 0.00 C ATOM 496 NH1 ARG A 41 9.816 7.266 2.142 1.00 0.00 N ATOM 497 NH2 ARG A 41 11.384 8.794 2.687 1.00 0.00 N ATOM 0 H ARG A 41 7.867 7.772 -0.328 1.00 0.00 H new ATOM 0 HA ARG A 41 5.455 6.341 0.055 1.00 0.00 H new ATOM 0 HB2 ARG A 41 5.592 7.381 2.394 1.00 0.00 H new ATOM 0 HB3 ARG A 41 7.005 6.487 1.871 1.00 0.00 H new ATOM 0 HG2 ARG A 41 8.118 8.607 1.170 1.00 0.00 H new ATOM 0 HG3 ARG A 41 6.690 9.522 1.611 1.00 0.00 H new ATOM 0 HD2 ARG A 41 7.206 9.476 3.862 1.00 0.00 H new ATOM 0 HD3 ARG A 41 7.643 7.780 3.823 1.00 0.00 H new ATOM 0 HE ARG A 41 9.531 9.946 3.826 1.00 0.00 H new ATOM 0 HH11 ARG A 41 8.850 6.939 2.176 1.00 0.00 H new ATOM 0 HH12 ARG A 41 10.526 6.711 1.663 1.00 0.00 H new ATOM 0 HH21 ARG A 41 11.647 9.665 3.148 1.00 0.00 H new ATOM 0 HH22 ARG A 41 12.092 8.237 2.208 1.00 0.00 H new ATOM 511 N ARG A 42 5.053 9.475 -0.547 1.00 0.00 N ATOM 512 CA ARG A 42 4.027 10.532 -0.740 1.00 0.00 C ATOM 513 C ARG A 42 2.986 10.000 -1.707 1.00 0.00 C ATOM 514 O ARG A 42 1.797 10.058 -1.461 1.00 0.00 O ATOM 515 CB ARG A 42 4.680 11.785 -1.332 1.00 0.00 C ATOM 516 CG ARG A 42 5.775 12.307 -0.389 1.00 0.00 C ATOM 517 CD ARG A 42 5.157 12.922 0.876 1.00 0.00 C ATOM 518 NE ARG A 42 3.990 13.777 0.515 1.00 0.00 N ATOM 519 CZ ARG A 42 3.137 14.137 1.433 1.00 0.00 C ATOM 520 NH1 ARG A 42 3.313 13.759 2.669 1.00 0.00 N ATOM 521 NH2 ARG A 42 2.110 14.876 1.116 1.00 0.00 N ATOM 0 H ARG A 42 5.966 9.679 -0.953 1.00 0.00 H new ATOM 0 HA ARG A 42 3.568 10.792 0.214 1.00 0.00 H new ATOM 0 HB2 ARG A 42 5.109 11.555 -2.307 1.00 0.00 H new ATOM 0 HB3 ARG A 42 3.927 12.557 -1.489 1.00 0.00 H new ATOM 0 HG2 ARG A 42 6.443 11.491 -0.113 1.00 0.00 H new ATOM 0 HG3 ARG A 42 6.379 13.054 -0.904 1.00 0.00 H new ATOM 0 HD2 ARG A 42 4.841 12.131 1.557 1.00 0.00 H new ATOM 0 HD3 ARG A 42 5.904 13.516 1.402 1.00 0.00 H new ATOM 0 HE ARG A 42 3.859 14.080 -0.450 1.00 0.00 H new ATOM 0 HH11 ARG A 42 4.117 13.182 2.916 1.00 0.00 H new ATOM 0 HH12 ARG A 42 2.646 14.040 3.388 1.00 0.00 H new ATOM 0 HH21 ARG A 42 1.974 15.172 0.150 1.00 0.00 H new ATOM 0 HH22 ARG A 42 1.443 15.157 1.835 1.00 0.00 H new ATOM 535 N ILE A 43 3.430 9.462 -2.807 1.00 0.00 N ATOM 536 CA ILE A 43 2.480 8.903 -3.796 1.00 0.00 C ATOM 537 C ILE A 43 2.076 7.500 -3.338 1.00 0.00 C ATOM 538 O ILE A 43 0.965 7.063 -3.552 1.00 0.00 O ATOM 539 CB ILE A 43 3.158 8.848 -5.176 1.00 0.00 C ATOM 540 CG1 ILE A 43 3.190 10.256 -5.785 1.00 0.00 C ATOM 541 CG2 ILE A 43 2.382 7.917 -6.115 1.00 0.00 C ATOM 542 CD1 ILE A 43 4.045 11.183 -4.917 1.00 0.00 C ATOM 0 H ILE A 43 4.415 9.387 -3.061 1.00 0.00 H new ATOM 0 HA ILE A 43 1.590 9.528 -3.872 1.00 0.00 H new ATOM 0 HB ILE A 43 4.172 8.469 -5.053 1.00 0.00 H new ATOM 0 HG12 ILE A 43 3.595 10.215 -6.796 1.00 0.00 H new ATOM 0 HG13 ILE A 43 2.177 10.650 -5.864 1.00 0.00 H new ATOM 0 HG21 ILE A 43 2.874 7.889 -7.087 1.00 0.00 H new ATOM 0 HG22 ILE A 43 2.356 6.913 -5.692 1.00 0.00 H new ATOM 0 HG23 ILE A 43 1.364 8.287 -6.234 1.00 0.00 H new ATOM 0 HD11 ILE A 43 4.062 12.180 -5.357 1.00 0.00 H new ATOM 0 HD12 ILE A 43 3.621 11.236 -3.914 1.00 0.00 H new ATOM 0 HD13 ILE A 43 5.062 10.794 -4.861 1.00 0.00 H new ATOM 554 N ALA A 44 2.970 6.792 -2.703 1.00 0.00 N ATOM 555 CA ALA A 44 2.636 5.420 -2.228 1.00 0.00 C ATOM 556 C ALA A 44 1.550 5.506 -1.147 1.00 0.00 C ATOM 557 O ALA A 44 0.481 4.943 -1.282 1.00 0.00 O ATOM 558 CB ALA A 44 3.914 4.759 -1.666 1.00 0.00 C ATOM 0 H ALA A 44 3.918 7.105 -2.493 1.00 0.00 H new ATOM 0 HA ALA A 44 2.258 4.816 -3.053 1.00 0.00 H new ATOM 0 HB1 ALA A 44 3.680 3.754 -1.316 1.00 0.00 H new ATOM 0 HB2 ALA A 44 4.670 4.703 -2.450 1.00 0.00 H new ATOM 0 HB3 ALA A 44 4.296 5.353 -0.836 1.00 0.00 H new ATOM 564 N ILE A 45 1.817 6.203 -0.080 1.00 0.00 N ATOM 565 CA ILE A 45 0.806 6.325 1.009 1.00 0.00 C ATOM 566 C ILE A 45 -0.510 6.838 0.422 1.00 0.00 C ATOM 567 O ILE A 45 -1.581 6.420 0.815 1.00 0.00 O ATOM 568 CB ILE A 45 1.313 7.307 2.067 1.00 0.00 C ATOM 569 CG1 ILE A 45 2.560 6.724 2.740 1.00 0.00 C ATOM 570 CG2 ILE A 45 0.225 7.540 3.117 1.00 0.00 C ATOM 571 CD1 ILE A 45 3.233 7.804 3.590 1.00 0.00 C ATOM 0 H ILE A 45 2.694 6.696 0.087 1.00 0.00 H new ATOM 0 HA ILE A 45 0.644 5.350 1.469 1.00 0.00 H new ATOM 0 HB ILE A 45 1.563 8.256 1.593 1.00 0.00 H new ATOM 0 HG12 ILE A 45 2.285 5.874 3.364 1.00 0.00 H new ATOM 0 HG13 ILE A 45 3.255 6.355 1.985 1.00 0.00 H new ATOM 0 HG21 ILE A 45 0.589 8.240 3.869 1.00 0.00 H new ATOM 0 HG22 ILE A 45 -0.662 7.953 2.636 1.00 0.00 H new ATOM 0 HG23 ILE A 45 -0.028 6.594 3.595 1.00 0.00 H new ATOM 0 HD11 ILE A 45 4.120 7.390 4.069 1.00 0.00 H new ATOM 0 HD12 ILE A 45 3.521 8.641 2.954 1.00 0.00 H new ATOM 0 HD13 ILE A 45 2.537 8.152 4.354 1.00 0.00 H new ATOM 583 N THR A 46 -0.440 7.736 -0.521 1.00 0.00 N ATOM 584 CA THR A 46 -1.685 8.272 -1.136 1.00 0.00 C ATOM 585 C THR A 46 -2.543 7.099 -1.629 1.00 0.00 C ATOM 586 O THR A 46 -3.706 6.986 -1.303 1.00 0.00 O ATOM 587 CB THR A 46 -1.295 9.202 -2.307 1.00 0.00 C ATOM 588 OG1 THR A 46 -1.151 10.528 -1.817 1.00 0.00 O ATOM 589 CG2 THR A 46 -2.363 9.187 -3.412 1.00 0.00 C ATOM 0 H THR A 46 0.428 8.122 -0.893 1.00 0.00 H new ATOM 0 HA THR A 46 -2.263 8.843 -0.409 1.00 0.00 H new ATOM 0 HB THR A 46 -0.357 8.845 -2.732 1.00 0.00 H new ATOM 0 HG1 THR A 46 -0.209 10.698 -1.606 1.00 0.00 H new ATOM 0 HG21 THR A 46 -2.059 9.851 -4.221 1.00 0.00 H new ATOM 0 HG22 THR A 46 -2.474 8.173 -3.797 1.00 0.00 H new ATOM 0 HG23 THR A 46 -3.315 9.526 -3.003 1.00 0.00 H new ATOM 597 N GLU A 47 -1.972 6.237 -2.417 1.00 0.00 N ATOM 598 CA GLU A 47 -2.740 5.074 -2.948 1.00 0.00 C ATOM 599 C GLU A 47 -3.170 4.177 -1.792 1.00 0.00 C ATOM 600 O GLU A 47 -4.294 3.718 -1.728 1.00 0.00 O ATOM 601 CB GLU A 47 -1.845 4.273 -3.893 1.00 0.00 C ATOM 602 CG GLU A 47 -1.292 5.188 -4.982 1.00 0.00 C ATOM 603 CD GLU A 47 -2.395 5.521 -5.988 1.00 0.00 C ATOM 604 OE1 GLU A 47 -3.294 4.711 -6.144 1.00 0.00 O ATOM 605 OE2 GLU A 47 -2.322 6.582 -6.587 1.00 0.00 O ATOM 0 H GLU A 47 -0.999 6.286 -2.720 1.00 0.00 H new ATOM 0 HA GLU A 47 -3.621 5.432 -3.481 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -1.025 3.820 -3.335 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -2.413 3.459 -4.343 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -0.904 6.104 -4.537 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -0.459 4.702 -5.490 1.00 0.00 H new ATOM 612 N ALA A 48 -2.278 3.923 -0.881 1.00 0.00 N ATOM 613 CA ALA A 48 -2.619 3.048 0.280 1.00 0.00 C ATOM 614 C ALA A 48 -3.861 3.596 0.992 1.00 0.00 C ATOM 615 O ALA A 48 -4.735 2.855 1.392 1.00 0.00 O ATOM 616 CB ALA A 48 -1.444 3.032 1.261 1.00 0.00 C ATOM 0 H ALA A 48 -1.324 4.283 -0.886 1.00 0.00 H new ATOM 0 HA ALA A 48 -2.820 2.037 -0.075 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -1.688 2.394 2.111 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -0.557 2.645 0.760 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -1.249 4.045 1.612 1.00 0.00 H new ATOM 622 N ILE A 49 -3.939 4.889 1.160 1.00 0.00 N ATOM 623 CA ILE A 49 -5.118 5.487 1.856 1.00 0.00 C ATOM 624 C ILE A 49 -6.407 5.167 1.092 1.00 0.00 C ATOM 625 O ILE A 49 -7.411 4.818 1.677 1.00 0.00 O ATOM 626 CB ILE A 49 -4.935 7.005 1.962 1.00 0.00 C ATOM 627 CG1 ILE A 49 -3.797 7.301 2.939 1.00 0.00 C ATOM 628 CG2 ILE A 49 -6.223 7.650 2.482 1.00 0.00 C ATOM 629 CD1 ILE A 49 -3.384 8.769 2.818 1.00 0.00 C ATOM 0 H ILE A 49 -3.237 5.559 0.845 1.00 0.00 H new ATOM 0 HA ILE A 49 -5.193 5.061 2.856 1.00 0.00 H new ATOM 0 HB ILE A 49 -4.701 7.411 0.978 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -4.115 7.085 3.959 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -2.945 6.655 2.727 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -6.086 8.729 2.555 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -7.041 7.434 1.795 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -6.460 7.247 3.467 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -2.573 8.977 3.515 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -3.048 8.970 1.801 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -4.236 9.407 3.052 1.00 0.00 H new ATOM 641 N GLN A 50 -6.397 5.283 -0.205 1.00 0.00 N ATOM 642 CA GLN A 50 -7.636 4.979 -0.978 1.00 0.00 C ATOM 643 C GLN A 50 -8.018 3.530 -0.712 1.00 0.00 C ATOM 644 O GLN A 50 -9.178 3.181 -0.617 1.00 0.00 O ATOM 645 CB GLN A 50 -7.382 5.156 -2.478 1.00 0.00 C ATOM 646 CG GLN A 50 -6.732 6.513 -2.742 1.00 0.00 C ATOM 647 CD GLN A 50 -7.755 7.626 -2.507 1.00 0.00 C ATOM 648 OE1 GLN A 50 -8.922 7.360 -2.295 1.00 0.00 O ATOM 649 NE2 GLN A 50 -7.368 8.872 -2.538 1.00 0.00 N ATOM 0 H GLN A 50 -5.593 5.573 -0.762 1.00 0.00 H new ATOM 0 HA GLN A 50 -8.434 5.656 -0.672 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -6.736 4.357 -2.842 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -8.322 5.081 -3.026 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -5.873 6.650 -2.085 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -6.361 6.557 -3.766 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -6.389 9.098 -2.716 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -8.044 9.620 -2.385 1.00 0.00 H new ATOM 658 N ALA A 51 -7.036 2.688 -0.585 1.00 0.00 N ATOM 659 CA ALA A 51 -7.309 1.252 -0.314 1.00 0.00 C ATOM 660 C ALA A 51 -7.937 1.112 1.072 1.00 0.00 C ATOM 661 O ALA A 51 -8.754 0.245 1.308 1.00 0.00 O ATOM 662 CB ALA A 51 -5.997 0.467 -0.364 1.00 0.00 C ATOM 0 H ALA A 51 -6.049 2.934 -0.658 1.00 0.00 H new ATOM 0 HA ALA A 51 -7.994 0.860 -1.066 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -6.195 -0.586 -0.165 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -5.548 0.572 -1.352 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -5.312 0.855 0.389 1.00 0.00 H new ATOM 668 N ASN A 52 -7.554 1.955 1.991 1.00 0.00 N ATOM 669 CA ASN A 52 -8.118 1.873 3.365 1.00 0.00 C ATOM 670 C ASN A 52 -9.605 2.237 3.349 1.00 0.00 C ATOM 671 O ASN A 52 -10.422 1.571 3.954 1.00 0.00 O ATOM 672 CB ASN A 52 -7.366 2.843 4.273 1.00 0.00 C ATOM 673 CG ASN A 52 -5.980 2.279 4.591 1.00 0.00 C ATOM 674 OD1 ASN A 52 -5.659 1.171 4.210 1.00 0.00 O ATOM 675 ND2 ASN A 52 -5.139 3.002 5.279 1.00 0.00 N ATOM 0 H ASN A 52 -6.872 2.700 1.847 1.00 0.00 H new ATOM 0 HA ASN A 52 -8.009 0.854 3.737 1.00 0.00 H new ATOM 0 HB2 ASN A 52 -7.272 3.814 3.786 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -7.925 3.002 5.195 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -4.212 2.637 5.497 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -5.409 3.932 5.599 1.00 0.00 H new ATOM 682 N ILE A 53 -9.966 3.290 2.669 1.00 0.00 N ATOM 683 CA ILE A 53 -11.402 3.685 2.630 1.00 0.00 C ATOM 684 C ILE A 53 -12.175 2.636 1.828 1.00 0.00 C ATOM 685 O ILE A 53 -13.273 2.253 2.182 1.00 0.00 O ATOM 686 CB ILE A 53 -11.551 5.068 1.966 1.00 0.00 C ATOM 687 CG1 ILE A 53 -11.025 6.174 2.909 1.00 0.00 C ATOM 688 CG2 ILE A 53 -13.033 5.331 1.661 1.00 0.00 C ATOM 689 CD1 ILE A 53 -9.498 6.277 2.813 1.00 0.00 C ATOM 0 H ILE A 53 -9.333 3.891 2.141 1.00 0.00 H new ATOM 0 HA ILE A 53 -11.797 3.743 3.644 1.00 0.00 H new ATOM 0 HB ILE A 53 -10.972 5.079 1.043 1.00 0.00 H new ATOM 0 HG12 ILE A 53 -11.478 7.130 2.646 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -11.317 5.954 3.936 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -13.140 6.309 1.191 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -13.408 4.561 0.986 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -13.605 5.310 2.589 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -9.143 7.060 3.483 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -9.050 5.325 3.099 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -9.213 6.519 1.789 1.00 0.00 H new