USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 366 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 5 GLN : amide:sc= -0.87 K(o=-1.3,f=-0.16) USER MOD Set 1.2: A 15 GLN : amide:sc= -0.382 K(o=-1.3,f=-0.57) USER MOD Single : A 1 GLY N :NH3+ -119:sc= 0.105 (180deg=-0.0541) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 73:sc= 0.0297 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.0042) USER MOD Single : A 19 TYR OH : rot 173:sc= 0.0635 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=-0.021) USER MOD Single : B 1 GLU N :NH3+ -169:sc= -0.0528 (180deg=-0.217) USER MOD Single : B 3 ASN : amide:sc= -0.248 K(o=-0.25,f=-2.7!) USER MOD Single : B 4 GLN : amide:sc= 0 K(o=0,f=-0.99!) USER MOD Single : B 5 HIS : no HD1:sc= 1.04 K(o=1,f=-5.7!) USER MOD Single : B 9 SER OG : rot 180:sc= 0.0642 USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD Single : B 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.327 5.255 13.270 1.00 0.00 N ATOM 2 CA GLY A 1 1.797 3.957 12.708 1.00 0.00 C ATOM 3 C GLY A 1 1.405 3.864 11.232 1.00 0.00 C ATOM 4 O GLY A 1 0.818 4.772 10.678 1.00 0.00 O ATOM 0 H1 GLY A 1 2.144 5.805 13.603 1.00 0.00 H new ATOM 0 H2 GLY A 1 0.826 5.791 12.533 1.00 0.00 H new ATOM 0 H3 GLY A 1 0.683 5.076 14.066 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.879 3.874 12.813 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.358 3.128 13.264 1.00 0.00 H new ATOM 10 N ILE A 2 1.727 2.774 10.591 1.00 0.00 N ATOM 11 CA ILE A 2 1.373 2.625 9.152 1.00 0.00 C ATOM 12 C ILE A 2 0.210 1.639 9.014 1.00 0.00 C ATOM 13 O ILE A 2 -0.764 1.909 8.343 1.00 0.00 O ATOM 14 CB ILE A 2 2.593 2.111 8.380 1.00 0.00 C ATOM 15 CG1 ILE A 2 2.288 2.094 6.879 1.00 0.00 C ATOM 16 CG2 ILE A 2 2.954 0.703 8.848 1.00 0.00 C ATOM 17 CD1 ILE A 2 1.347 0.933 6.540 1.00 0.00 C ATOM 0 H ILE A 2 2.220 1.981 11.002 1.00 0.00 H new ATOM 0 HA ILE A 2 1.072 3.590 8.744 1.00 0.00 H new ATOM 0 HB ILE A 2 3.436 2.775 8.569 1.00 0.00 H new ATOM 0 HG12 ILE A 2 1.832 3.039 6.583 1.00 0.00 H new ATOM 0 HG13 ILE A 2 3.215 1.997 6.314 1.00 0.00 H new ATOM 0 HG21 ILE A 2 3.822 0.347 8.293 1.00 0.00 H new ATOM 0 HG22 ILE A 2 3.186 0.722 9.913 1.00 0.00 H new ATOM 0 HG23 ILE A 2 2.112 0.034 8.672 1.00 0.00 H new ATOM 0 HD11 ILE A 2 1.139 0.934 5.470 1.00 0.00 H new ATOM 0 HD12 ILE A 2 1.818 -0.010 6.818 1.00 0.00 H new ATOM 0 HD13 ILE A 2 0.414 1.048 7.091 1.00 0.00 H new ATOM 29 N VAL A 3 0.298 0.501 9.650 1.00 0.00 N ATOM 30 CA VAL A 3 -0.813 -0.489 9.556 1.00 0.00 C ATOM 31 C VAL A 3 -1.920 -0.094 10.533 1.00 0.00 C ATOM 32 O VAL A 3 -3.090 -0.110 10.204 1.00 0.00 O ATOM 33 CB VAL A 3 -0.299 -1.885 9.917 1.00 0.00 C ATOM 34 CG1 VAL A 3 -1.377 -2.919 9.592 1.00 0.00 C ATOM 35 CG2 VAL A 3 0.963 -2.196 9.110 1.00 0.00 C ATOM 0 H VAL A 3 1.088 0.215 10.228 1.00 0.00 H new ATOM 0 HA VAL A 3 -1.200 -0.500 8.537 1.00 0.00 H new ATOM 0 HB VAL A 3 -0.063 -1.920 10.981 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.015 -3.915 9.848 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.276 -2.701 10.168 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -1.610 -2.880 8.528 1.00 0.00 H new ATOM 0 HG21 VAL A 3 1.325 -3.191 9.370 1.00 0.00 H new ATOM 0 HG22 VAL A 3 0.732 -2.161 8.045 1.00 0.00 H new ATOM 0 HG23 VAL A 3 1.732 -1.458 9.339 1.00 0.00 H new ATOM 45 N GLU A 4 -1.555 0.258 11.731 1.00 0.00 N ATOM 46 CA GLU A 4 -2.577 0.655 12.742 1.00 0.00 C ATOM 47 C GLU A 4 -3.522 1.695 12.134 1.00 0.00 C ATOM 48 O GLU A 4 -4.694 1.443 11.935 1.00 0.00 O ATOM 49 CB GLU A 4 -1.879 1.255 13.965 1.00 0.00 C ATOM 50 CG GLU A 4 -2.921 1.609 15.028 1.00 0.00 C ATOM 51 CD GLU A 4 -2.210 2.034 16.315 1.00 0.00 C ATOM 52 OE1 GLU A 4 -1.283 1.348 16.709 1.00 0.00 O ATOM 53 OE2 GLU A 4 -2.607 3.039 16.882 1.00 0.00 O ATOM 0 H GLU A 4 -0.589 0.289 12.058 1.00 0.00 H new ATOM 0 HA GLU A 4 -3.149 -0.223 13.043 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -1.158 0.545 14.370 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -1.321 2.146 13.677 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -3.562 2.415 14.671 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -3.565 0.751 15.222 1.00 0.00 H new ATOM 60 N GLN A 5 -3.021 2.864 11.838 1.00 0.00 N ATOM 61 CA GLN A 5 -3.892 3.918 11.246 1.00 0.00 C ATOM 62 C GLN A 5 -4.551 3.385 9.972 1.00 0.00 C ATOM 63 O GLN A 5 -5.571 3.878 9.538 1.00 0.00 O ATOM 64 CB GLN A 5 -3.044 5.146 10.905 1.00 0.00 C ATOM 65 CG GLN A 5 -2.666 5.882 12.195 1.00 0.00 C ATOM 66 CD GLN A 5 -2.938 7.378 12.027 1.00 0.00 C ATOM 67 OE1 GLN A 5 -3.319 8.047 12.967 1.00 0.00 O ATOM 68 NE2 GLN A 5 -2.757 7.935 10.862 1.00 0.00 N ATOM 0 H GLN A 5 -2.048 3.134 11.981 1.00 0.00 H new ATOM 0 HA GLN A 5 -4.664 4.195 11.964 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -2.144 4.842 10.370 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -3.599 5.812 10.243 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -3.242 5.489 13.033 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -1.614 5.716 12.426 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -2.437 7.374 10.073 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -2.935 8.932 10.740 1.00 0.00 H new ATOM 77 N CYS A 6 -3.975 2.379 9.369 1.00 0.00 N ATOM 78 CA CYS A 6 -4.575 1.820 8.124 1.00 0.00 C ATOM 79 C CYS A 6 -5.114 0.414 8.397 1.00 0.00 C ATOM 80 O CYS A 6 -4.808 -0.527 7.691 1.00 0.00 O ATOM 81 CB CYS A 6 -3.508 1.754 7.029 1.00 0.00 C ATOM 82 SG CYS A 6 -3.254 3.404 6.332 1.00 0.00 S ATOM 0 H CYS A 6 -3.119 1.922 9.683 1.00 0.00 H new ATOM 0 HA CYS A 6 -5.393 2.462 7.798 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.573 1.374 7.440 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -3.817 1.061 6.247 1.00 0.00 H new ATOM 87 N CYS A 7 -5.915 0.263 9.416 1.00 0.00 N ATOM 88 CA CYS A 7 -6.477 -1.081 9.733 1.00 0.00 C ATOM 89 C CYS A 7 -7.798 -0.913 10.485 1.00 0.00 C ATOM 90 O CYS A 7 -8.839 -1.355 10.038 1.00 0.00 O ATOM 91 CB CYS A 7 -5.491 -1.860 10.603 1.00 0.00 C ATOM 92 SG CYS A 7 -6.277 -3.386 11.181 1.00 0.00 S ATOM 0 H CYS A 7 -6.205 1.013 10.044 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.650 -1.629 8.807 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -4.592 -2.094 10.033 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -5.180 -1.253 11.453 1.00 0.00 H new ATOM 97 N THR A 8 -7.766 -0.278 11.624 1.00 0.00 N ATOM 98 CA THR A 8 -9.020 -0.082 12.403 1.00 0.00 C ATOM 99 C THR A 8 -9.828 1.062 11.786 1.00 0.00 C ATOM 100 O THR A 8 -11.035 1.116 11.902 1.00 0.00 O ATOM 101 CB THR A 8 -8.673 0.261 13.854 1.00 0.00 C ATOM 102 OG1 THR A 8 -9.872 0.476 14.588 1.00 0.00 O ATOM 103 CG2 THR A 8 -7.819 1.528 13.889 1.00 0.00 C ATOM 0 H THR A 8 -6.925 0.114 12.049 1.00 0.00 H new ATOM 0 HA THR A 8 -9.610 -0.998 12.379 1.00 0.00 H new ATOM 0 HB THR A 8 -8.116 -0.563 14.300 1.00 0.00 H new ATOM 0 HG1 THR A 8 -9.652 0.694 15.518 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.572 1.772 14.922 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.901 1.363 13.326 1.00 0.00 H new ATOM 0 HG23 THR A 8 -8.374 2.354 13.444 1.00 0.00 H new ATOM 111 N SER A 9 -9.167 1.978 11.132 1.00 0.00 N ATOM 112 CA SER A 9 -9.894 3.120 10.508 1.00 0.00 C ATOM 113 C SER A 9 -9.653 3.114 8.997 1.00 0.00 C ATOM 114 O SER A 9 -8.767 2.447 8.503 1.00 0.00 O ATOM 115 CB SER A 9 -9.380 4.434 11.098 1.00 0.00 C ATOM 116 OG SER A 9 -8.070 4.236 11.612 1.00 0.00 O ATOM 0 H SER A 9 -8.155 1.985 11.003 1.00 0.00 H new ATOM 0 HA SER A 9 -10.961 3.023 10.707 1.00 0.00 H new ATOM 0 HB2 SER A 9 -9.370 5.210 10.333 1.00 0.00 H new ATOM 0 HB3 SER A 9 -10.046 4.776 11.890 1.00 0.00 H new ATOM 0 HG SER A 9 -7.437 4.145 10.869 1.00 0.00 H new ATOM 122 N ILE A 10 -10.434 3.855 8.261 1.00 0.00 N ATOM 123 CA ILE A 10 -10.247 3.894 6.783 1.00 0.00 C ATOM 124 C ILE A 10 -9.252 5.001 6.428 1.00 0.00 C ATOM 125 O ILE A 10 -9.629 6.072 5.994 1.00 0.00 O ATOM 126 CB ILE A 10 -11.589 4.173 6.099 1.00 0.00 C ATOM 127 CG1 ILE A 10 -12.729 3.606 6.948 1.00 0.00 C ATOM 128 CG2 ILE A 10 -11.606 3.511 4.721 1.00 0.00 C ATOM 129 CD1 ILE A 10 -12.439 2.140 7.279 1.00 0.00 C ATOM 0 H ILE A 10 -11.193 4.435 8.618 1.00 0.00 H new ATOM 0 HA ILE A 10 -9.863 2.933 6.441 1.00 0.00 H new ATOM 0 HB ILE A 10 -11.720 5.250 5.990 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -12.834 4.183 7.867 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -13.673 3.688 6.410 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -12.561 3.709 4.234 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -10.797 3.916 4.113 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -11.472 2.435 4.833 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -13.251 1.736 7.884 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -12.356 1.568 6.355 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -11.504 2.071 7.834 1.00 0.00 H new ATOM 141 N CYS A 11 -7.983 4.756 6.615 1.00 0.00 N ATOM 142 CA CYS A 11 -6.966 5.795 6.292 1.00 0.00 C ATOM 143 C CYS A 11 -6.976 6.074 4.788 1.00 0.00 C ATOM 144 O CYS A 11 -7.883 5.684 4.081 1.00 0.00 O ATOM 145 CB CYS A 11 -5.580 5.301 6.710 1.00 0.00 C ATOM 146 SG CYS A 11 -5.074 3.935 5.633 1.00 0.00 S ATOM 0 H CYS A 11 -7.607 3.880 6.978 1.00 0.00 H new ATOM 0 HA CYS A 11 -7.203 6.712 6.831 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.858 6.115 6.646 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.598 4.971 7.749 1.00 0.00 H new ATOM 151 N SER A 12 -5.972 6.746 4.294 1.00 0.00 N ATOM 152 CA SER A 12 -5.920 7.052 2.837 1.00 0.00 C ATOM 153 C SER A 12 -4.561 6.628 2.276 1.00 0.00 C ATOM 154 O SER A 12 -3.738 6.067 2.974 1.00 0.00 O ATOM 155 CB SER A 12 -6.110 8.553 2.624 1.00 0.00 C ATOM 156 OG SER A 12 -6.065 9.216 3.881 1.00 0.00 O ATOM 0 H SER A 12 -5.184 7.097 4.838 1.00 0.00 H new ATOM 0 HA SER A 12 -6.713 6.508 2.324 1.00 0.00 H new ATOM 0 HB2 SER A 12 -5.331 8.940 1.968 1.00 0.00 H new ATOM 0 HB3 SER A 12 -7.064 8.744 2.133 1.00 0.00 H new ATOM 0 HG SER A 12 -6.185 10.179 3.747 1.00 0.00 H new ATOM 162 N LEU A 13 -4.315 6.892 1.021 1.00 0.00 N ATOM 163 CA LEU A 13 -3.008 6.506 0.421 1.00 0.00 C ATOM 164 C LEU A 13 -1.948 7.538 0.810 1.00 0.00 C ATOM 165 O LEU A 13 -0.765 7.320 0.642 1.00 0.00 O ATOM 166 CB LEU A 13 -3.137 6.458 -1.102 1.00 0.00 C ATOM 167 CG LEU A 13 -3.510 5.040 -1.542 1.00 0.00 C ATOM 168 CD1 LEU A 13 -4.856 5.068 -2.265 1.00 0.00 C ATOM 169 CD2 LEU A 13 -2.436 4.503 -2.488 1.00 0.00 C ATOM 0 H LEU A 13 -4.963 7.358 0.386 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.715 5.523 0.790 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -3.897 7.165 -1.435 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.198 6.758 -1.566 1.00 0.00 H new ATOM 0 HG LEU A 13 -3.581 4.394 -0.667 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.122 4.058 -2.578 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -5.622 5.453 -1.592 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.785 5.713 -3.141 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -2.700 3.493 -2.802 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.366 5.149 -3.363 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -1.475 4.483 -1.974 1.00 0.00 H new ATOM 181 N TYR A 14 -2.363 8.661 1.326 1.00 0.00 N ATOM 182 CA TYR A 14 -1.381 9.708 1.723 1.00 0.00 C ATOM 183 C TYR A 14 -0.366 9.112 2.700 1.00 0.00 C ATOM 184 O TYR A 14 0.735 9.606 2.842 1.00 0.00 O ATOM 185 CB TYR A 14 -2.117 10.867 2.395 1.00 0.00 C ATOM 186 CG TYR A 14 -1.665 12.171 1.785 1.00 0.00 C ATOM 187 CD1 TYR A 14 -2.325 12.688 0.663 1.00 0.00 C ATOM 188 CD2 TYR A 14 -0.584 12.866 2.342 1.00 0.00 C ATOM 189 CE1 TYR A 14 -1.905 13.897 0.098 1.00 0.00 C ATOM 190 CE2 TYR A 14 -0.165 14.077 1.777 1.00 0.00 C ATOM 191 CZ TYR A 14 -0.826 14.592 0.655 1.00 0.00 C ATOM 192 OH TYR A 14 -0.413 15.786 0.098 1.00 0.00 O ATOM 0 H TYR A 14 -3.341 8.899 1.490 1.00 0.00 H new ATOM 0 HA TYR A 14 -0.860 10.073 0.838 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -3.193 10.749 2.271 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -1.918 10.866 3.467 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -3.159 12.153 0.234 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -0.074 12.468 3.207 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -2.414 14.294 -0.768 1.00 0.00 H new ATOM 0 HE2 TYR A 14 0.668 14.614 2.207 1.00 0.00 H new ATOM 0 HH TYR A 14 0.347 16.138 0.606 1.00 0.00 H new ATOM 202 N GLN A 15 -0.726 8.057 3.376 1.00 0.00 N ATOM 203 CA GLN A 15 0.220 7.434 4.343 1.00 0.00 C ATOM 204 C GLN A 15 1.066 6.381 3.623 1.00 0.00 C ATOM 205 O GLN A 15 2.235 6.210 3.906 1.00 0.00 O ATOM 206 CB GLN A 15 -0.569 6.764 5.472 1.00 0.00 C ATOM 207 CG GLN A 15 -0.035 7.243 6.824 1.00 0.00 C ATOM 208 CD GLN A 15 -1.200 7.715 7.695 1.00 0.00 C ATOM 209 OE1 GLN A 15 -2.257 7.118 7.692 1.00 0.00 O ATOM 210 NE2 GLN A 15 -1.048 8.769 8.451 1.00 0.00 N ATOM 0 H GLN A 15 -1.634 7.599 3.301 1.00 0.00 H new ATOM 0 HA GLN A 15 0.870 8.203 4.759 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -1.628 7.005 5.382 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.481 5.680 5.398 1.00 0.00 H new ATOM 0 HG2 GLN A 15 0.501 6.435 7.322 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.677 8.056 6.679 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -0.160 9.271 8.454 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -1.817 9.090 9.039 1.00 0.00 H new ATOM 219 N LEU A 16 0.484 5.677 2.691 1.00 0.00 N ATOM 220 CA LEU A 16 1.258 4.635 1.954 1.00 0.00 C ATOM 221 C LEU A 16 2.338 5.305 1.109 1.00 0.00 C ATOM 222 O LEU A 16 3.517 5.057 1.272 1.00 0.00 O ATOM 223 CB LEU A 16 0.332 3.859 1.013 1.00 0.00 C ATOM 224 CG LEU A 16 -0.940 3.435 1.741 1.00 0.00 C ATOM 225 CD1 LEU A 16 -1.893 2.800 0.728 1.00 0.00 C ATOM 226 CD2 LEU A 16 -0.593 2.416 2.827 1.00 0.00 C ATOM 0 H LEU A 16 -0.491 5.777 2.408 1.00 0.00 H new ATOM 0 HA LEU A 16 1.705 3.956 2.680 1.00 0.00 H new ATOM 0 HB2 LEU A 16 0.076 4.478 0.153 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.849 2.979 0.630 1.00 0.00 H new ATOM 0 HG LEU A 16 -1.412 4.302 2.204 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -2.808 2.491 1.233 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.135 3.526 -0.049 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.417 1.930 0.276 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -1.502 2.114 3.346 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.128 1.542 2.371 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.099 2.865 3.539 1.00 0.00 H new ATOM 238 N GLU A 17 1.937 6.142 0.194 1.00 0.00 N ATOM 239 CA GLU A 17 2.923 6.824 -0.687 1.00 0.00 C ATOM 240 C GLU A 17 3.963 7.568 0.157 1.00 0.00 C ATOM 241 O GLU A 17 5.001 7.962 -0.337 1.00 0.00 O ATOM 242 CB GLU A 17 2.198 7.836 -1.575 1.00 0.00 C ATOM 243 CG GLU A 17 1.624 8.945 -0.697 1.00 0.00 C ATOM 244 CD GLU A 17 0.777 9.888 -1.553 1.00 0.00 C ATOM 245 OE1 GLU A 17 -0.285 9.472 -1.987 1.00 0.00 O ATOM 246 OE2 GLU A 17 1.204 11.013 -1.760 1.00 0.00 O ATOM 0 H GLU A 17 0.962 6.384 0.018 1.00 0.00 H new ATOM 0 HA GLU A 17 3.422 6.073 -1.300 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.887 8.255 -2.309 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.400 7.345 -2.131 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.016 8.515 0.099 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.432 9.499 -0.218 1.00 0.00 H new ATOM 253 N ASN A 18 3.703 7.767 1.421 1.00 0.00 N ATOM 254 CA ASN A 18 4.688 8.482 2.275 1.00 0.00 C ATOM 255 C ASN A 18 5.667 7.458 2.824 1.00 0.00 C ATOM 256 O ASN A 18 6.861 7.675 2.875 1.00 0.00 O ATOM 257 CB ASN A 18 3.962 9.175 3.429 1.00 0.00 C ATOM 258 CG ASN A 18 4.517 10.590 3.607 1.00 0.00 C ATOM 259 OD1 ASN A 18 4.291 11.452 2.781 1.00 0.00 O ATOM 260 ND2 ASN A 18 5.237 10.868 4.659 1.00 0.00 N ATOM 0 H ASN A 18 2.852 7.465 1.896 1.00 0.00 H new ATOM 0 HA ASN A 18 5.218 9.236 1.693 1.00 0.00 H new ATOM 0 HB2 ASN A 18 2.892 9.216 3.227 1.00 0.00 H new ATOM 0 HB3 ASN A 18 4.091 8.604 4.349 1.00 0.00 H new ATOM 0 HD21 ASN A 18 5.610 11.809 4.788 1.00 0.00 H new ATOM 0 HD22 ASN A 18 5.427 10.145 5.353 1.00 0.00 H new ATOM 267 N TYR A 19 5.162 6.328 3.216 1.00 0.00 N ATOM 268 CA TYR A 19 6.041 5.261 3.744 1.00 0.00 C ATOM 269 C TYR A 19 6.928 4.754 2.606 1.00 0.00 C ATOM 270 O TYR A 19 7.948 4.133 2.825 1.00 0.00 O ATOM 271 CB TYR A 19 5.167 4.125 4.267 1.00 0.00 C ATOM 272 CG TYR A 19 4.741 4.434 5.682 1.00 0.00 C ATOM 273 CD1 TYR A 19 5.696 4.510 6.702 1.00 0.00 C ATOM 274 CD2 TYR A 19 3.390 4.656 5.966 1.00 0.00 C ATOM 275 CE1 TYR A 19 5.297 4.805 8.011 1.00 0.00 C ATOM 276 CE2 TYR A 19 2.991 4.952 7.275 1.00 0.00 C ATOM 277 CZ TYR A 19 3.945 5.027 8.298 1.00 0.00 C ATOM 278 OH TYR A 19 3.552 5.319 9.587 1.00 0.00 O ATOM 0 H TYR A 19 4.169 6.097 3.192 1.00 0.00 H new ATOM 0 HA TYR A 19 6.667 5.640 4.552 1.00 0.00 H new ATOM 0 HB2 TYR A 19 4.291 4.002 3.630 1.00 0.00 H new ATOM 0 HB3 TYR A 19 5.717 3.184 4.238 1.00 0.00 H new ATOM 0 HD1 TYR A 19 6.739 4.341 6.480 1.00 0.00 H new ATOM 0 HD2 TYR A 19 2.655 4.599 5.177 1.00 0.00 H new ATOM 0 HE1 TYR A 19 6.033 4.861 8.800 1.00 0.00 H new ATOM 0 HE2 TYR A 19 1.948 5.123 7.496 1.00 0.00 H new ATOM 0 HH TYR A 19 2.601 5.555 9.594 1.00 0.00 H new ATOM 288 N CYS A 20 6.543 5.030 1.390 1.00 0.00 N ATOM 289 CA CYS A 20 7.351 4.584 0.224 1.00 0.00 C ATOM 290 C CYS A 20 8.520 5.554 0.028 1.00 0.00 C ATOM 291 O CYS A 20 8.349 6.757 0.050 1.00 0.00 O ATOM 292 CB CYS A 20 6.456 4.566 -1.027 1.00 0.00 C ATOM 293 SG CYS A 20 7.472 4.551 -2.529 1.00 0.00 S ATOM 0 H CYS A 20 5.697 5.549 1.155 1.00 0.00 H new ATOM 0 HA CYS A 20 7.745 3.582 0.395 1.00 0.00 H new ATOM 0 HB2 CYS A 20 5.811 3.688 -1.008 1.00 0.00 H new ATOM 0 HB3 CYS A 20 5.805 5.440 -1.029 1.00 0.00 H new ATOM 298 N ASN A 21 9.705 5.041 -0.162 1.00 0.00 N ATOM 299 CA ASN A 21 10.882 5.934 -0.359 1.00 0.00 C ATOM 300 C ASN A 21 10.891 6.459 -1.796 1.00 0.00 C ATOM 301 O ASN A 21 10.479 5.722 -2.677 1.00 0.00 O ATOM 302 CB ASN A 21 12.168 5.146 -0.094 1.00 0.00 C ATOM 303 CG ASN A 21 13.199 6.059 0.573 1.00 0.00 C ATOM 304 OD1 ASN A 21 13.039 6.442 1.715 1.00 0.00 O ATOM 305 ND2 ASN A 21 14.258 6.424 -0.096 1.00 0.00 N ATOM 0 H ASN A 21 9.909 4.042 -0.189 1.00 0.00 H new ATOM 0 HA ASN A 21 10.821 6.774 0.332 1.00 0.00 H new ATOM 0 HB2 ASN A 21 11.957 4.290 0.547 1.00 0.00 H new ATOM 0 HB3 ASN A 21 12.566 4.754 -1.030 1.00 0.00 H new ATOM 0 HD21 ASN A 21 14.952 7.031 0.340 1.00 0.00 H new ATOM 0 HD22 ASN A 21 14.392 6.102 -1.055 1.00 0.00 H new TER 312 ASN A 21 ATOM 313 N GLU B 1 -21.009 -3.030 6.729 1.00 0.00 N ATOM 314 CA GLU B 1 -20.773 -2.090 7.863 1.00 0.00 C ATOM 315 C GLU B 1 -19.364 -2.308 8.421 1.00 0.00 C ATOM 316 O GLU B 1 -18.747 -1.400 8.943 1.00 0.00 O ATOM 317 CB GLU B 1 -21.805 -2.353 8.963 1.00 0.00 C ATOM 318 CG GLU B 1 -21.820 -1.178 9.942 1.00 0.00 C ATOM 319 CD GLU B 1 -23.266 -0.844 10.315 1.00 0.00 C ATOM 320 OE1 GLU B 1 -24.157 -1.332 9.642 1.00 0.00 O ATOM 321 OE2 GLU B 1 -23.456 -0.105 11.267 1.00 0.00 O ATOM 0 H1 GLU B 1 -21.882 -2.762 6.232 1.00 0.00 H new ATOM 0 H2 GLU B 1 -20.207 -2.985 6.068 1.00 0.00 H new ATOM 0 H3 GLU B 1 -21.103 -3.999 7.095 1.00 0.00 H new ATOM 0 HA GLU B 1 -20.869 -1.063 7.512 1.00 0.00 H new ATOM 0 HB2 GLU B 1 -22.794 -2.487 8.524 1.00 0.00 H new ATOM 0 HB3 GLU B 1 -21.563 -3.276 9.490 1.00 0.00 H new ATOM 0 HG2 GLU B 1 -21.251 -1.429 10.837 1.00 0.00 H new ATOM 0 HG3 GLU B 1 -21.339 -0.309 9.492 1.00 0.00 H new ATOM 330 N VAL B 2 -18.850 -3.502 8.316 1.00 0.00 N ATOM 331 CA VAL B 2 -17.481 -3.772 8.842 1.00 0.00 C ATOM 332 C VAL B 2 -16.457 -2.978 8.028 1.00 0.00 C ATOM 333 O VAL B 2 -16.714 -2.581 6.910 1.00 0.00 O ATOM 334 CB VAL B 2 -17.176 -5.268 8.726 1.00 0.00 C ATOM 335 CG1 VAL B 2 -15.887 -5.587 9.483 1.00 0.00 C ATOM 336 CG2 VAL B 2 -18.331 -6.073 9.327 1.00 0.00 C ATOM 0 H VAL B 2 -19.317 -4.302 7.889 1.00 0.00 H new ATOM 0 HA VAL B 2 -17.427 -3.470 9.888 1.00 0.00 H new ATOM 0 HB VAL B 2 -17.056 -5.532 7.675 1.00 0.00 H new ATOM 0 HG11 VAL B 2 -15.670 -6.652 9.400 1.00 0.00 H new ATOM 0 HG12 VAL B 2 -15.063 -5.015 9.056 1.00 0.00 H new ATOM 0 HG13 VAL B 2 -16.007 -5.322 10.533 1.00 0.00 H new ATOM 0 HG21 VAL B 2 -18.114 -7.138 9.244 1.00 0.00 H new ATOM 0 HG22 VAL B 2 -18.452 -5.808 10.377 1.00 0.00 H new ATOM 0 HG23 VAL B 2 -19.251 -5.847 8.788 1.00 0.00 H new ATOM 346 N ASN B 3 -15.299 -2.745 8.581 1.00 0.00 N ATOM 347 CA ASN B 3 -14.260 -1.978 7.837 1.00 0.00 C ATOM 348 C ASN B 3 -13.200 -2.943 7.304 1.00 0.00 C ATOM 349 O ASN B 3 -12.340 -3.398 8.031 1.00 0.00 O ATOM 350 CB ASN B 3 -13.604 -0.963 8.778 1.00 0.00 C ATOM 351 CG ASN B 3 -14.687 -0.131 9.465 1.00 0.00 C ATOM 352 OD1 ASN B 3 -15.820 -0.109 9.031 1.00 0.00 O ATOM 353 ND2 ASN B 3 -14.383 0.560 10.531 1.00 0.00 N ATOM 0 H ASN B 3 -15.027 -3.052 9.515 1.00 0.00 H new ATOM 0 HA ASN B 3 -14.723 -1.451 7.002 1.00 0.00 H new ATOM 0 HB2 ASN B 3 -13.000 -1.480 9.524 1.00 0.00 H new ATOM 0 HB3 ASN B 3 -12.932 -0.313 8.218 1.00 0.00 H new ATOM 0 HD21 ASN B 3 -15.098 1.118 10.998 1.00 0.00 H new ATOM 0 HD22 ASN B 3 -13.431 0.542 10.896 1.00 0.00 H new ATOM 360 N GLN B 4 -13.254 -3.263 6.040 1.00 0.00 N ATOM 361 CA GLN B 4 -12.249 -4.201 5.464 1.00 0.00 C ATOM 362 C GLN B 4 -10.900 -3.488 5.343 1.00 0.00 C ATOM 363 O GLN B 4 -9.962 -3.793 6.053 1.00 0.00 O ATOM 364 CB GLN B 4 -12.712 -4.661 4.080 1.00 0.00 C ATOM 365 CG GLN B 4 -11.571 -5.400 3.377 1.00 0.00 C ATOM 366 CD GLN B 4 -12.118 -6.141 2.155 1.00 0.00 C ATOM 367 OE1 GLN B 4 -13.217 -5.875 1.711 1.00 0.00 O ATOM 368 NE2 GLN B 4 -11.393 -7.067 1.589 1.00 0.00 N ATOM 0 H GLN B 4 -13.951 -2.915 5.381 1.00 0.00 H new ATOM 0 HA GLN B 4 -12.145 -5.068 6.116 1.00 0.00 H new ATOM 0 HB2 GLN B 4 -13.579 -5.315 4.174 1.00 0.00 H new ATOM 0 HB3 GLN B 4 -13.024 -3.802 3.485 1.00 0.00 H new ATOM 0 HG2 GLN B 4 -10.800 -4.693 3.071 1.00 0.00 H new ATOM 0 HG3 GLN B 4 -11.103 -6.105 4.064 1.00 0.00 H new ATOM 0 HE21 GLN B 4 -10.470 -7.291 1.961 1.00 0.00 H new ATOM 0 HE22 GLN B 4 -11.749 -7.567 0.774 1.00 0.00 H new ATOM 377 N HIS B 5 -10.794 -2.545 4.449 1.00 0.00 N ATOM 378 CA HIS B 5 -9.504 -1.817 4.286 1.00 0.00 C ATOM 379 C HIS B 5 -8.352 -2.822 4.240 1.00 0.00 C ATOM 380 O HIS B 5 -8.499 -3.925 3.751 1.00 0.00 O ATOM 381 CB HIS B 5 -9.304 -0.866 5.468 1.00 0.00 C ATOM 382 CG HIS B 5 -8.689 0.416 4.979 1.00 0.00 C ATOM 383 ND1 HIS B 5 -9.302 1.213 4.024 1.00 0.00 N ATOM 384 CD2 HIS B 5 -7.514 1.050 5.299 1.00 0.00 C ATOM 385 CE1 HIS B 5 -8.503 2.272 3.807 1.00 0.00 C ATOM 386 NE2 HIS B 5 -7.399 2.223 4.558 1.00 0.00 N ATOM 0 H HIS B 5 -11.544 -2.247 3.825 1.00 0.00 H new ATOM 0 HA HIS B 5 -9.524 -1.246 3.358 1.00 0.00 H new ATOM 0 HB2 HIS B 5 -10.260 -0.663 5.951 1.00 0.00 H new ATOM 0 HB3 HIS B 5 -8.661 -1.329 6.216 1.00 0.00 H new ATOM 0 HD2 HIS B 5 -6.790 0.693 6.016 1.00 0.00 H new ATOM 0 HE1 HIS B 5 -8.726 3.066 3.110 1.00 0.00 H new ATOM 0 HE2 HIS B 5 -6.636 2.900 4.583 1.00 0.00 H new ATOM 394 N LEU B 6 -7.206 -2.452 4.742 1.00 0.00 N ATOM 395 CA LEU B 6 -6.049 -3.391 4.721 1.00 0.00 C ATOM 396 C LEU B 6 -5.509 -3.566 6.141 1.00 0.00 C ATOM 397 O LEU B 6 -5.498 -2.643 6.930 1.00 0.00 O ATOM 398 CB LEU B 6 -4.939 -2.829 3.830 1.00 0.00 C ATOM 399 CG LEU B 6 -5.536 -2.213 2.562 1.00 0.00 C ATOM 400 CD1 LEU B 6 -4.713 -0.989 2.159 1.00 0.00 C ATOM 401 CD2 LEU B 6 -5.501 -3.244 1.431 1.00 0.00 C ATOM 0 H LEU B 6 -7.021 -1.542 5.165 1.00 0.00 H new ATOM 0 HA LEU B 6 -6.378 -4.353 4.328 1.00 0.00 H new ATOM 0 HB2 LEU B 6 -4.372 -2.075 4.376 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -4.241 -3.622 3.563 1.00 0.00 H new ATOM 0 HG LEU B 6 -6.567 -1.914 2.751 1.00 0.00 H new ATOM 0 HD11 LEU B 6 -5.135 -0.548 1.256 1.00 0.00 H new ATOM 0 HD12 LEU B 6 -4.733 -0.256 2.965 1.00 0.00 H new ATOM 0 HD13 LEU B 6 -3.683 -1.290 1.968 1.00 0.00 H new ATOM 0 HD21 LEU B 6 -5.926 -2.807 0.527 1.00 0.00 H new ATOM 0 HD22 LEU B 6 -4.469 -3.540 1.241 1.00 0.00 H new ATOM 0 HD23 LEU B 6 -6.083 -4.120 1.719 1.00 0.00 H new ATOM 413 N CYS B 7 -5.053 -4.744 6.471 1.00 0.00 N ATOM 414 CA CYS B 7 -4.504 -4.975 7.836 1.00 0.00 C ATOM 415 C CYS B 7 -3.613 -6.218 7.822 1.00 0.00 C ATOM 416 O CYS B 7 -3.867 -7.185 8.512 1.00 0.00 O ATOM 417 CB CYS B 7 -5.655 -5.181 8.823 1.00 0.00 C ATOM 418 SG CYS B 7 -5.070 -4.858 10.505 1.00 0.00 S ATOM 0 H CYS B 7 -5.037 -5.556 5.854 1.00 0.00 H new ATOM 0 HA CYS B 7 -3.916 -4.110 8.143 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -6.482 -4.514 8.579 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -6.035 -6.200 8.748 1.00 0.00 H new ATOM 423 N GLY B 8 -2.568 -6.201 7.038 1.00 0.00 N ATOM 424 CA GLY B 8 -1.661 -7.382 6.978 1.00 0.00 C ATOM 425 C GLY B 8 -1.102 -7.529 5.561 1.00 0.00 C ATOM 426 O GLY B 8 -0.669 -6.571 4.951 1.00 0.00 O ATOM 0 H GLY B 8 -2.304 -5.420 6.437 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -0.845 -7.263 7.691 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -2.203 -8.284 7.261 1.00 0.00 H new ATOM 430 N SER B 9 -1.106 -8.723 5.031 1.00 0.00 N ATOM 431 CA SER B 9 -0.575 -8.929 3.654 1.00 0.00 C ATOM 432 C SER B 9 -1.388 -8.090 2.667 1.00 0.00 C ATOM 433 O SER B 9 -0.977 -7.859 1.548 1.00 0.00 O ATOM 434 CB SER B 9 -0.682 -10.408 3.279 1.00 0.00 C ATOM 435 OG SER B 9 -0.618 -11.197 4.460 1.00 0.00 O ATOM 0 H SER B 9 -1.454 -9.563 5.492 1.00 0.00 H new ATOM 0 HA SER B 9 0.471 -8.623 3.617 1.00 0.00 H new ATOM 0 HB2 SER B 9 -1.618 -10.595 2.753 1.00 0.00 H new ATOM 0 HB3 SER B 9 0.125 -10.682 2.600 1.00 0.00 H new ATOM 0 HG SER B 9 -0.688 -12.146 4.224 1.00 0.00 H new ATOM 441 N GLU B 10 -2.532 -7.617 3.079 1.00 0.00 N ATOM 442 CA GLU B 10 -3.358 -6.775 2.162 1.00 0.00 C ATOM 443 C GLU B 10 -2.807 -5.350 2.179 1.00 0.00 C ATOM 444 O GLU B 10 -2.682 -4.708 1.155 1.00 0.00 O ATOM 445 CB GLU B 10 -4.839 -6.754 2.589 1.00 0.00 C ATOM 446 CG GLU B 10 -5.068 -7.615 3.834 1.00 0.00 C ATOM 447 CD GLU B 10 -6.565 -7.675 4.144 1.00 0.00 C ATOM 448 OE1 GLU B 10 -7.342 -7.739 3.205 1.00 0.00 O ATOM 449 OE2 GLU B 10 -6.910 -7.654 5.315 1.00 0.00 O ATOM 0 H GLU B 10 -2.930 -7.775 4.005 1.00 0.00 H new ATOM 0 HA GLU B 10 -3.305 -7.200 1.160 1.00 0.00 H new ATOM 0 HB2 GLU B 10 -5.147 -5.728 2.791 1.00 0.00 H new ATOM 0 HB3 GLU B 10 -5.461 -7.119 1.772 1.00 0.00 H new ATOM 0 HG2 GLU B 10 -4.679 -8.620 3.671 1.00 0.00 H new ATOM 0 HG3 GLU B 10 -4.526 -7.197 4.683 1.00 0.00 H new ATOM 456 N LEU B 11 -2.468 -4.854 3.337 1.00 0.00 N ATOM 457 CA LEU B 11 -1.919 -3.473 3.425 1.00 0.00 C ATOM 458 C LEU B 11 -0.601 -3.413 2.650 1.00 0.00 C ATOM 459 O LEU B 11 -0.273 -2.413 2.041 1.00 0.00 O ATOM 460 CB LEU B 11 -1.678 -3.117 4.896 1.00 0.00 C ATOM 461 CG LEU B 11 -0.765 -1.891 5.001 1.00 0.00 C ATOM 462 CD1 LEU B 11 -1.253 -0.792 4.055 1.00 0.00 C ATOM 463 CD2 LEU B 11 -0.783 -1.367 6.438 1.00 0.00 C ATOM 0 H LEU B 11 -2.548 -5.347 4.227 1.00 0.00 H new ATOM 0 HA LEU B 11 -2.624 -2.761 2.997 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -2.629 -2.915 5.389 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.224 -3.963 5.413 1.00 0.00 H new ATOM 0 HG LEU B 11 0.250 -2.177 4.724 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -0.598 0.075 4.136 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -1.239 -1.162 3.030 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -2.270 -0.505 4.324 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -0.134 -0.495 6.515 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -1.801 -1.088 6.711 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -0.427 -2.145 7.113 1.00 0.00 H new ATOM 475 N VAL B 12 0.154 -4.479 2.661 1.00 0.00 N ATOM 476 CA VAL B 12 1.445 -4.486 1.919 1.00 0.00 C ATOM 477 C VAL B 12 1.164 -4.360 0.416 1.00 0.00 C ATOM 478 O VAL B 12 1.958 -3.824 -0.331 1.00 0.00 O ATOM 479 CB VAL B 12 2.214 -5.787 2.244 1.00 0.00 C ATOM 480 CG1 VAL B 12 2.448 -6.638 0.987 1.00 0.00 C ATOM 481 CG2 VAL B 12 3.569 -5.422 2.847 1.00 0.00 C ATOM 0 H VAL B 12 -0.069 -5.345 3.152 1.00 0.00 H new ATOM 0 HA VAL B 12 2.064 -3.641 2.222 1.00 0.00 H new ATOM 0 HB VAL B 12 1.615 -6.369 2.944 1.00 0.00 H new ATOM 0 HG11 VAL B 12 2.991 -7.544 1.257 1.00 0.00 H new ATOM 0 HG12 VAL B 12 1.488 -6.908 0.547 1.00 0.00 H new ATOM 0 HG13 VAL B 12 3.031 -6.067 0.264 1.00 0.00 H new ATOM 0 HG21 VAL B 12 4.121 -6.333 3.080 1.00 0.00 H new ATOM 0 HG22 VAL B 12 4.137 -4.827 2.132 1.00 0.00 H new ATOM 0 HG23 VAL B 12 3.418 -4.846 3.760 1.00 0.00 H new ATOM 491 N GLU B 13 0.041 -4.850 -0.030 1.00 0.00 N ATOM 492 CA GLU B 13 -0.283 -4.756 -1.479 1.00 0.00 C ATOM 493 C GLU B 13 -0.523 -3.289 -1.847 1.00 0.00 C ATOM 494 O GLU B 13 -0.149 -2.838 -2.911 1.00 0.00 O ATOM 495 CB GLU B 13 -1.541 -5.576 -1.775 1.00 0.00 C ATOM 496 CG GLU B 13 -1.195 -7.066 -1.744 1.00 0.00 C ATOM 497 CD GLU B 13 -1.988 -7.799 -2.828 1.00 0.00 C ATOM 498 OE1 GLU B 13 -2.275 -7.184 -3.842 1.00 0.00 O ATOM 499 OE2 GLU B 13 -2.295 -8.963 -2.626 1.00 0.00 O ATOM 0 H GLU B 13 -0.664 -5.310 0.545 1.00 0.00 H new ATOM 0 HA GLU B 13 0.546 -5.147 -2.068 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -2.314 -5.355 -1.039 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -1.944 -5.305 -2.751 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -0.126 -7.205 -1.904 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -1.427 -7.483 -0.764 1.00 0.00 H new ATOM 506 N ALA B 14 -1.135 -2.540 -0.970 1.00 0.00 N ATOM 507 CA ALA B 14 -1.388 -1.102 -1.266 1.00 0.00 C ATOM 508 C ALA B 14 -0.046 -0.376 -1.374 1.00 0.00 C ATOM 509 O ALA B 14 0.194 0.373 -2.300 1.00 0.00 O ATOM 510 CB ALA B 14 -2.216 -0.485 -0.138 1.00 0.00 C ATOM 0 H ALA B 14 -1.470 -2.862 -0.062 1.00 0.00 H new ATOM 0 HA ALA B 14 -1.936 -1.008 -2.204 1.00 0.00 H new ATOM 0 HB1 ALA B 14 -2.400 0.567 -0.356 1.00 0.00 H new ATOM 0 HB2 ALA B 14 -3.167 -1.011 -0.055 1.00 0.00 H new ATOM 0 HB3 ALA B 14 -1.671 -0.571 0.802 1.00 0.00 H new ATOM 516 N LEU B 15 0.833 -0.602 -0.436 1.00 0.00 N ATOM 517 CA LEU B 15 2.165 0.059 -0.487 1.00 0.00 C ATOM 518 C LEU B 15 2.900 -0.416 -1.739 1.00 0.00 C ATOM 519 O LEU B 15 3.665 0.311 -2.338 1.00 0.00 O ATOM 520 CB LEU B 15 2.962 -0.321 0.761 1.00 0.00 C ATOM 521 CG LEU B 15 2.291 0.290 1.990 1.00 0.00 C ATOM 522 CD1 LEU B 15 2.493 -0.627 3.195 1.00 0.00 C ATOM 523 CD2 LEU B 15 2.909 1.659 2.281 1.00 0.00 C ATOM 0 H LEU B 15 0.685 -1.217 0.364 1.00 0.00 H new ATOM 0 HA LEU B 15 2.049 1.142 -0.520 1.00 0.00 H new ATOM 0 HB2 LEU B 15 3.011 -1.405 0.860 1.00 0.00 H new ATOM 0 HB3 LEU B 15 3.988 0.038 0.676 1.00 0.00 H new ATOM 0 HG LEU B 15 1.224 0.405 1.799 1.00 0.00 H new ATOM 0 HD11 LEU B 15 2.013 -0.189 4.070 1.00 0.00 H new ATOM 0 HD12 LEU B 15 2.051 -1.602 2.989 1.00 0.00 H new ATOM 0 HD13 LEU B 15 3.559 -0.746 3.387 1.00 0.00 H new ATOM 0 HD21 LEU B 15 2.430 2.095 3.158 1.00 0.00 H new ATOM 0 HD22 LEU B 15 3.976 1.544 2.470 1.00 0.00 H new ATOM 0 HD23 LEU B 15 2.761 2.315 1.423 1.00 0.00 H new ATOM 535 N GLU B 16 2.654 -1.632 -2.150 1.00 0.00 N ATOM 536 CA GLU B 16 3.319 -2.150 -3.375 1.00 0.00 C ATOM 537 C GLU B 16 2.747 -1.410 -4.582 1.00 0.00 C ATOM 538 O GLU B 16 3.382 -1.282 -5.609 1.00 0.00 O ATOM 539 CB GLU B 16 3.047 -3.650 -3.510 1.00 0.00 C ATOM 540 CG GLU B 16 3.866 -4.217 -4.671 1.00 0.00 C ATOM 541 CD GLU B 16 4.503 -5.540 -4.246 1.00 0.00 C ATOM 542 OE1 GLU B 16 3.765 -6.486 -4.020 1.00 0.00 O ATOM 543 OE2 GLU B 16 5.720 -5.588 -4.156 1.00 0.00 O ATOM 0 H GLU B 16 2.022 -2.286 -1.689 1.00 0.00 H new ATOM 0 HA GLU B 16 4.396 -1.991 -3.316 1.00 0.00 H new ATOM 0 HB2 GLU B 16 3.307 -4.162 -2.584 1.00 0.00 H new ATOM 0 HB3 GLU B 16 1.985 -3.823 -3.682 1.00 0.00 H new ATOM 0 HG2 GLU B 16 3.226 -4.371 -5.540 1.00 0.00 H new ATOM 0 HG3 GLU B 16 4.639 -3.507 -4.966 1.00 0.00 H new ATOM 550 N LEU B 17 1.547 -0.911 -4.454 1.00 0.00 N ATOM 551 CA LEU B 17 0.921 -0.163 -5.578 1.00 0.00 C ATOM 552 C LEU B 17 1.483 1.257 -5.601 1.00 0.00 C ATOM 553 O LEU B 17 1.700 1.834 -6.647 1.00 0.00 O ATOM 554 CB LEU B 17 -0.592 -0.103 -5.372 1.00 0.00 C ATOM 555 CG LEU B 17 -1.283 0.144 -6.713 1.00 0.00 C ATOM 556 CD1 LEU B 17 -0.851 -0.926 -7.719 1.00 0.00 C ATOM 557 CD2 LEU B 17 -2.801 0.080 -6.523 1.00 0.00 C ATOM 0 H LEU B 17 0.972 -0.991 -3.615 1.00 0.00 H new ATOM 0 HA LEU B 17 1.138 -0.665 -6.521 1.00 0.00 H new ATOM 0 HB2 LEU B 17 -0.947 -1.036 -4.935 1.00 0.00 H new ATOM 0 HB3 LEU B 17 -0.842 0.693 -4.670 1.00 0.00 H new ATOM 0 HG LEU B 17 -1.003 1.128 -7.088 1.00 0.00 H new ATOM 0 HD11 LEU B 17 -1.345 -0.748 -8.674 1.00 0.00 H new ATOM 0 HD12 LEU B 17 0.230 -0.882 -7.855 1.00 0.00 H new ATOM 0 HD13 LEU B 17 -1.130 -1.911 -7.345 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -3.295 0.256 -7.479 1.00 0.00 H new ATOM 0 HD22 LEU B 17 -3.079 -0.904 -6.146 1.00 0.00 H new ATOM 0 HD23 LEU B 17 -3.111 0.843 -5.809 1.00 0.00 H new ATOM 569 N VAL B 18 1.724 1.825 -4.450 1.00 0.00 N ATOM 570 CA VAL B 18 2.277 3.206 -4.413 1.00 0.00 C ATOM 571 C VAL B 18 3.740 3.163 -4.839 1.00 0.00 C ATOM 572 O VAL B 18 4.122 3.693 -5.864 1.00 0.00 O ATOM 573 CB VAL B 18 2.204 3.789 -2.999 1.00 0.00 C ATOM 574 CG1 VAL B 18 1.900 5.279 -3.081 1.00 0.00 C ATOM 575 CG2 VAL B 18 1.099 3.118 -2.198 1.00 0.00 C ATOM 0 H VAL B 18 1.562 1.394 -3.540 1.00 0.00 H new ATOM 0 HA VAL B 18 1.690 3.831 -5.086 1.00 0.00 H new ATOM 0 HB VAL B 18 3.162 3.618 -2.508 1.00 0.00 H new ATOM 0 HG11 VAL B 18 1.848 5.696 -2.075 1.00 0.00 H new ATOM 0 HG12 VAL B 18 2.689 5.781 -3.641 1.00 0.00 H new ATOM 0 HG13 VAL B 18 0.945 5.428 -3.586 1.00 0.00 H new ATOM 0 HG21 VAL B 18 1.064 3.547 -1.196 1.00 0.00 H new ATOM 0 HG22 VAL B 18 0.142 3.277 -2.694 1.00 0.00 H new ATOM 0 HG23 VAL B 18 1.298 2.049 -2.128 1.00 0.00 H new ATOM 585 N CYS B 19 4.564 2.538 -4.047 1.00 0.00 N ATOM 586 CA CYS B 19 6.009 2.457 -4.383 1.00 0.00 C ATOM 587 C CYS B 19 6.185 1.738 -5.723 1.00 0.00 C ATOM 588 O CYS B 19 6.523 2.343 -6.722 1.00 0.00 O ATOM 589 CB CYS B 19 6.743 1.686 -3.281 1.00 0.00 C ATOM 590 SG CYS B 19 8.152 2.653 -2.673 1.00 0.00 S ATOM 0 H CYS B 19 4.296 2.078 -3.177 1.00 0.00 H new ATOM 0 HA CYS B 19 6.423 3.462 -4.460 1.00 0.00 H new ATOM 0 HB2 CYS B 19 6.059 1.471 -2.460 1.00 0.00 H new ATOM 0 HB3 CYS B 19 7.090 0.727 -3.667 1.00 0.00 H new ATOM 595 N GLY B 20 5.960 0.453 -5.757 1.00 0.00 N ATOM 596 CA GLY B 20 6.117 -0.296 -7.036 1.00 0.00 C ATOM 597 C GLY B 20 7.189 -1.375 -6.872 1.00 0.00 C ATOM 598 O GLY B 20 6.935 -2.441 -6.348 1.00 0.00 O ATOM 0 H GLY B 20 5.675 -0.110 -4.956 1.00 0.00 H new ATOM 0 HA2 GLY B 20 5.169 -0.752 -7.321 1.00 0.00 H new ATOM 0 HA3 GLY B 20 6.395 0.388 -7.838 1.00 0.00 H new ATOM 602 N GLU B 21 8.387 -1.109 -7.319 1.00 0.00 N ATOM 603 CA GLU B 21 9.471 -2.122 -7.189 1.00 0.00 C ATOM 604 C GLU B 21 10.550 -1.599 -6.239 1.00 0.00 C ATOM 605 O GLU B 21 11.304 -2.357 -5.662 1.00 0.00 O ATOM 606 CB GLU B 21 10.087 -2.388 -8.565 1.00 0.00 C ATOM 607 CG GLU B 21 10.826 -1.136 -9.043 1.00 0.00 C ATOM 608 CD GLU B 21 11.300 -1.341 -10.483 1.00 0.00 C ATOM 609 OE1 GLU B 21 11.989 -2.318 -10.725 1.00 0.00 O ATOM 610 OE2 GLU B 21 10.965 -0.518 -11.318 1.00 0.00 O ATOM 0 H GLU B 21 8.661 -0.235 -7.768 1.00 0.00 H new ATOM 0 HA GLU B 21 9.056 -3.048 -6.790 1.00 0.00 H new ATOM 0 HB2 GLU B 21 10.776 -3.231 -8.510 1.00 0.00 H new ATOM 0 HB3 GLU B 21 9.308 -2.658 -9.278 1.00 0.00 H new ATOM 0 HG2 GLU B 21 10.168 -0.269 -8.985 1.00 0.00 H new ATOM 0 HG3 GLU B 21 11.678 -0.934 -8.394 1.00 0.00 H new ATOM 617 N ARG B 22 10.631 -0.306 -6.073 1.00 0.00 N ATOM 618 CA ARG B 22 11.662 0.266 -5.161 1.00 0.00 C ATOM 619 C ARG B 22 11.413 -0.225 -3.733 1.00 0.00 C ATOM 620 O ARG B 22 12.247 -0.077 -2.863 1.00 0.00 O ATOM 621 CB ARG B 22 11.583 1.793 -5.200 1.00 0.00 C ATOM 622 CG ARG B 22 11.972 2.290 -6.593 1.00 0.00 C ATOM 623 CD ARG B 22 13.496 2.337 -6.708 1.00 0.00 C ATOM 624 NE ARG B 22 13.909 3.633 -7.332 1.00 0.00 N ATOM 625 CZ ARG B 22 13.357 4.058 -8.439 1.00 0.00 C ATOM 626 NH1 ARG B 22 12.572 3.280 -9.137 1.00 0.00 N ATOM 627 NH2 ARG B 22 13.639 5.254 -8.882 1.00 0.00 N ATOM 0 H ARG B 22 10.028 0.378 -6.530 1.00 0.00 H new ATOM 0 HA ARG B 22 12.652 -0.055 -5.484 1.00 0.00 H new ATOM 0 HB2 ARG B 22 10.573 2.122 -4.954 1.00 0.00 H new ATOM 0 HB3 ARG B 22 12.249 2.221 -4.451 1.00 0.00 H new ATOM 0 HG2 ARG B 22 11.559 1.629 -7.355 1.00 0.00 H new ATOM 0 HG3 ARG B 22 11.552 3.281 -6.768 1.00 0.00 H new ATOM 0 HD2 ARG B 22 13.949 2.235 -5.722 1.00 0.00 H new ATOM 0 HD3 ARG B 22 13.852 1.501 -7.310 1.00 0.00 H new ATOM 0 HE ARG B 22 14.634 4.195 -6.886 1.00 0.00 H new ATOM 0 HH11 ARG B 22 12.384 2.329 -8.820 1.00 0.00 H new ATOM 0 HH12 ARG B 22 12.148 3.624 -9.999 1.00 0.00 H new ATOM 0 HH21 ARG B 22 14.286 5.850 -8.365 1.00 0.00 H new ATOM 0 HH22 ARG B 22 13.212 5.592 -9.745 1.00 0.00 H new ATOM 641 N GLY B 23 10.273 -0.809 -3.485 1.00 0.00 N ATOM 642 CA GLY B 23 9.977 -1.308 -2.112 1.00 0.00 C ATOM 643 C GLY B 23 9.726 -0.123 -1.178 1.00 0.00 C ATOM 644 O GLY B 23 10.020 1.010 -1.502 1.00 0.00 O ATOM 0 H GLY B 23 9.535 -0.962 -4.172 1.00 0.00 H new ATOM 0 HA2 GLY B 23 9.104 -1.960 -2.132 1.00 0.00 H new ATOM 0 HA3 GLY B 23 10.812 -1.904 -1.743 1.00 0.00 H new ATOM 648 N PHE B 24 9.182 -0.377 -0.018 1.00 0.00 N ATOM 649 CA PHE B 24 8.913 0.733 0.938 1.00 0.00 C ATOM 650 C PHE B 24 9.298 0.290 2.350 1.00 0.00 C ATOM 651 O PHE B 24 9.952 -0.716 2.538 1.00 0.00 O ATOM 652 CB PHE B 24 7.425 1.095 0.897 1.00 0.00 C ATOM 653 CG PHE B 24 6.610 -0.139 0.611 1.00 0.00 C ATOM 654 CD1 PHE B 24 6.519 -0.613 -0.698 1.00 0.00 C ATOM 655 CD2 PHE B 24 5.946 -0.804 1.649 1.00 0.00 C ATOM 656 CE1 PHE B 24 5.761 -1.756 -0.977 1.00 0.00 C ATOM 657 CE2 PHE B 24 5.188 -1.948 1.371 1.00 0.00 C ATOM 658 CZ PHE B 24 5.097 -2.423 0.058 1.00 0.00 C ATOM 0 H PHE B 24 8.913 -1.305 0.308 1.00 0.00 H new ATOM 0 HA PHE B 24 9.502 1.607 0.659 1.00 0.00 H new ATOM 0 HB2 PHE B 24 7.121 1.531 1.848 1.00 0.00 H new ATOM 0 HB3 PHE B 24 7.245 1.848 0.129 1.00 0.00 H new ATOM 0 HD1 PHE B 24 7.033 -0.098 -1.496 1.00 0.00 H new ATOM 0 HD2 PHE B 24 6.018 -0.435 2.662 1.00 0.00 H new ATOM 0 HE1 PHE B 24 5.689 -2.123 -1.990 1.00 0.00 H new ATOM 0 HE2 PHE B 24 4.674 -2.463 2.169 1.00 0.00 H new ATOM 0 HZ PHE B 24 4.513 -3.306 -0.157 1.00 0.00 H new ATOM 668 N PHE B 25 8.904 1.036 3.347 1.00 0.00 N ATOM 669 CA PHE B 25 9.252 0.656 4.745 1.00 0.00 C ATOM 670 C PHE B 25 8.816 -0.786 5.010 1.00 0.00 C ATOM 671 O PHE B 25 9.632 -1.665 5.206 1.00 0.00 O ATOM 672 CB PHE B 25 8.534 1.593 5.718 1.00 0.00 C ATOM 673 CG PHE B 25 9.495 2.659 6.188 1.00 0.00 C ATOM 674 CD1 PHE B 25 10.070 3.541 5.265 1.00 0.00 C ATOM 675 CD2 PHE B 25 9.808 2.763 7.547 1.00 0.00 C ATOM 676 CE1 PHE B 25 10.961 4.527 5.703 1.00 0.00 C ATOM 677 CE2 PHE B 25 10.698 3.750 7.985 1.00 0.00 C ATOM 678 CZ PHE B 25 11.275 4.632 7.064 1.00 0.00 C ATOM 0 H PHE B 25 8.357 1.891 3.253 1.00 0.00 H new ATOM 0 HA PHE B 25 10.330 0.738 4.886 1.00 0.00 H new ATOM 0 HB2 PHE B 25 7.674 2.052 5.230 1.00 0.00 H new ATOM 0 HB3 PHE B 25 8.154 1.029 6.570 1.00 0.00 H new ATOM 0 HD1 PHE B 25 9.826 3.460 4.216 1.00 0.00 H new ATOM 0 HD2 PHE B 25 9.363 2.082 8.258 1.00 0.00 H new ATOM 0 HE1 PHE B 25 11.406 5.207 4.992 1.00 0.00 H new ATOM 0 HE2 PHE B 25 10.940 3.831 9.034 1.00 0.00 H new ATOM 0 HZ PHE B 25 11.962 5.393 7.403 1.00 0.00 H new ATOM 688 N TYR B 26 7.536 -1.038 5.022 1.00 0.00 N ATOM 689 CA TYR B 26 7.053 -2.423 5.278 1.00 0.00 C ATOM 690 C TYR B 26 7.892 -3.415 4.469 1.00 0.00 C ATOM 691 O TYR B 26 8.039 -3.286 3.270 1.00 0.00 O ATOM 692 CB TYR B 26 5.585 -2.538 4.863 1.00 0.00 C ATOM 693 CG TYR B 26 4.930 -3.653 5.642 1.00 0.00 C ATOM 694 CD1 TYR B 26 5.178 -4.987 5.297 1.00 0.00 C ATOM 695 CD2 TYR B 26 4.079 -3.354 6.712 1.00 0.00 C ATOM 696 CE1 TYR B 26 4.573 -6.020 6.020 1.00 0.00 C ATOM 697 CE2 TYR B 26 3.474 -4.387 7.435 1.00 0.00 C ATOM 698 CZ TYR B 26 3.720 -5.721 7.088 1.00 0.00 C ATOM 699 OH TYR B 26 3.124 -6.740 7.802 1.00 0.00 O ATOM 0 H TYR B 26 6.804 -0.345 4.866 1.00 0.00 H new ATOM 0 HA TYR B 26 7.148 -2.649 6.340 1.00 0.00 H new ATOM 0 HB2 TYR B 26 5.068 -1.597 5.049 1.00 0.00 H new ATOM 0 HB3 TYR B 26 5.512 -2.735 3.793 1.00 0.00 H new ATOM 0 HD1 TYR B 26 5.836 -5.218 4.473 1.00 0.00 H new ATOM 0 HD2 TYR B 26 3.889 -2.325 6.980 1.00 0.00 H new ATOM 0 HE1 TYR B 26 4.764 -7.049 5.754 1.00 0.00 H new ATOM 0 HE2 TYR B 26 2.817 -4.156 8.261 1.00 0.00 H new ATOM 0 HH TYR B 26 2.564 -6.359 8.510 1.00 0.00 H new ATOM 709 N GLU B 27 8.443 -4.406 5.117 1.00 0.00 N ATOM 710 CA GLU B 27 9.271 -5.407 4.385 1.00 0.00 C ATOM 711 C GLU B 27 8.810 -6.819 4.756 1.00 0.00 C ATOM 712 O GLU B 27 9.178 -7.335 5.794 1.00 0.00 O ATOM 713 CB GLU B 27 10.740 -5.235 4.774 1.00 0.00 C ATOM 714 CG GLU B 27 11.622 -5.458 3.542 1.00 0.00 C ATOM 715 CD GLU B 27 13.034 -4.941 3.823 1.00 0.00 C ATOM 716 OE1 GLU B 27 13.609 -5.359 4.814 1.00 0.00 O ATOM 717 OE2 GLU B 27 13.515 -4.137 3.041 1.00 0.00 O ATOM 0 H GLU B 27 8.356 -4.565 6.121 1.00 0.00 H new ATOM 0 HA GLU B 27 9.158 -5.256 3.311 1.00 0.00 H new ATOM 0 HB2 GLU B 27 10.906 -4.236 5.178 1.00 0.00 H new ATOM 0 HB3 GLU B 27 11.005 -5.944 5.558 1.00 0.00 H new ATOM 0 HG2 GLU B 27 11.655 -6.519 3.293 1.00 0.00 H new ATOM 0 HG3 GLU B 27 11.199 -4.941 2.681 1.00 0.00 H new ATOM 724 N PRO B 28 8.015 -7.402 3.898 1.00 0.00 N ATOM 725 CA PRO B 28 7.468 -8.765 4.092 1.00 0.00 C ATOM 726 C PRO B 28 8.611 -9.776 4.227 1.00 0.00 C ATOM 727 O PRO B 28 8.701 -10.498 5.199 1.00 0.00 O ATOM 728 CB PRO B 28 6.634 -9.068 2.843 1.00 0.00 C ATOM 729 CG PRO B 28 6.689 -7.825 1.935 1.00 0.00 C ATOM 730 CD PRO B 28 7.563 -6.777 2.633 1.00 0.00 C ATOM 0 HA PRO B 28 6.865 -8.831 4.998 1.00 0.00 H new ATOM 0 HB2 PRO B 28 7.028 -9.941 2.322 1.00 0.00 H new ATOM 0 HB3 PRO B 28 5.604 -9.298 3.116 1.00 0.00 H new ATOM 0 HG2 PRO B 28 7.104 -8.081 0.960 1.00 0.00 H new ATOM 0 HG3 PRO B 28 5.687 -7.433 1.762 1.00 0.00 H new ATOM 0 HD2 PRO B 28 8.413 -6.499 2.009 1.00 0.00 H new ATOM 0 HD3 PRO B 28 6.999 -5.865 2.828 1.00 0.00 H new ATOM 738 N LYS B 29 9.485 -9.832 3.259 1.00 0.00 N ATOM 739 CA LYS B 29 10.618 -10.796 3.335 1.00 0.00 C ATOM 740 C LYS B 29 11.768 -10.304 2.455 1.00 0.00 C ATOM 741 O LYS B 29 11.819 -10.703 1.302 1.00 0.00 O ATOM 742 CB LYS B 29 10.149 -12.169 2.847 1.00 0.00 C ATOM 743 CG LYS B 29 9.198 -11.991 1.661 1.00 0.00 C ATOM 744 CD LYS B 29 9.024 -13.329 0.940 1.00 0.00 C ATOM 745 CE LYS B 29 9.124 -13.110 -0.572 1.00 0.00 C ATOM 746 NZ LYS B 29 9.098 -14.427 -1.268 1.00 0.00 N ATOM 0 H LYS B 29 9.463 -9.252 2.420 1.00 0.00 H new ATOM 0 HA LYS B 29 10.962 -10.874 4.366 1.00 0.00 H new ATOM 0 HB2 LYS B 29 11.006 -12.774 2.552 1.00 0.00 H new ATOM 0 HB3 LYS B 29 9.645 -12.701 3.654 1.00 0.00 H new ATOM 0 HG2 LYS B 29 8.232 -11.625 2.008 1.00 0.00 H new ATOM 0 HG3 LYS B 29 9.594 -11.244 0.973 1.00 0.00 H new ATOM 0 HD2 LYS B 29 9.789 -14.033 1.268 1.00 0.00 H new ATOM 0 HD3 LYS B 29 8.058 -13.767 1.192 1.00 0.00 H new ATOM 0 HE2 LYS B 29 8.297 -12.489 -0.916 1.00 0.00 H new ATOM 0 HE3 LYS B 29 10.044 -12.578 -0.813 1.00 0.00 H new ATOM 0 HZ1 LYS B 29 9.166 -14.278 -2.295 1.00 0.00 H new ATOM 0 HZ2 LYS B 29 9.901 -15.005 -0.948 1.00 0.00 H new ATOM 0 HZ3 LYS B 29 8.208 -14.919 -1.048 1.00 0.00 H new TER 760 LYS B 29