USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 336 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 42 GLN : amide:sc= -0.602 K(o=-0.6,f=-0.03) USER MOD Set 1.2: A 44 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 31 SER OG : rot 108:sc= 1.17 USER MOD Set 2.2: A 36 SER OG : rot 43:sc= 0.757 USER MOD Single : A 1 TYR N :NH3+ 163:sc=0.000738 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= -0.188 K(o=-0.19,f=-2.3!) USER MOD Single : A 7 GLN : amide:sc= -0.032 X(o=-0.032,f=0) USER MOD Single : A 10 ASN : amide:sc= 0.0331 X(o=0.033,f=-0.021) USER MOD Single : A 15 SER OG : rot 114:sc= -3.18! USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 150:sc= -0.314 USER MOD Single : A 28 THR OG1 : rot -76:sc= 0.854 USER MOD Single : A 32 TYR OH : rot -101:sc= 0.517 USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 15.824 -0.634 5.145 1.00 0.00 N ATOM 2 CA TYR A 1 14.821 -1.735 5.163 1.00 0.00 C ATOM 3 C TYR A 1 13.809 -1.522 4.034 1.00 0.00 C ATOM 4 O TYR A 1 13.032 -0.589 4.053 1.00 0.00 O ATOM 5 CB TYR A 1 14.090 -1.740 6.508 1.00 0.00 C ATOM 6 CG TYR A 1 14.758 -2.722 7.441 1.00 0.00 C ATOM 7 CD1 TYR A 1 15.929 -2.359 8.116 1.00 0.00 C ATOM 8 CD2 TYR A 1 14.207 -3.995 7.631 1.00 0.00 C ATOM 9 CE1 TYR A 1 16.549 -3.268 8.980 1.00 0.00 C ATOM 10 CE2 TYR A 1 14.827 -4.904 8.494 1.00 0.00 C ATOM 11 CZ TYR A 1 15.998 -4.541 9.171 1.00 0.00 C ATOM 12 OH TYR A 1 16.608 -5.439 10.022 1.00 0.00 O ATOM 0 H1 TYR A 1 16.327 -0.607 6.055 1.00 0.00 H new ATOM 0 H2 TYR A 1 16.506 -0.798 4.377 1.00 0.00 H new ATOM 0 H3 TYR A 1 15.340 0.274 4.990 1.00 0.00 H new ATOM 0 HA TYR A 1 15.328 -2.689 5.022 1.00 0.00 H new ATOM 0 HB2 TYR A 1 14.103 -0.741 6.944 1.00 0.00 H new ATOM 0 HB3 TYR A 1 13.044 -2.012 6.365 1.00 0.00 H new ATOM 0 HD1 TYR A 1 16.354 -1.377 7.970 1.00 0.00 H new ATOM 0 HD2 TYR A 1 13.303 -4.275 7.111 1.00 0.00 H new ATOM 0 HE1 TYR A 1 17.453 -2.988 9.500 1.00 0.00 H new ATOM 0 HE2 TYR A 1 14.403 -5.887 8.639 1.00 0.00 H new ATOM 0 HH TYR A 1 16.095 -6.274 10.040 1.00 0.00 H new ATOM 24 N SER A 2 13.812 -2.380 3.051 1.00 0.00 N ATOM 25 CA SER A 2 12.851 -2.225 1.924 1.00 0.00 C ATOM 26 C SER A 2 12.340 -3.602 1.492 1.00 0.00 C ATOM 27 O SER A 2 13.046 -4.370 0.869 1.00 0.00 O ATOM 28 CB SER A 2 13.551 -1.548 0.746 1.00 0.00 C ATOM 29 OG SER A 2 14.955 -1.540 0.975 1.00 0.00 O ATOM 0 H SER A 2 14.439 -3.182 2.980 1.00 0.00 H new ATOM 0 HA SER A 2 12.010 -1.612 2.248 1.00 0.00 H new ATOM 0 HB2 SER A 2 13.325 -2.078 -0.179 1.00 0.00 H new ATOM 0 HB3 SER A 2 13.184 -0.528 0.627 1.00 0.00 H new ATOM 0 HG SER A 2 15.407 -1.108 0.220 1.00 0.00 H new ATOM 35 N ARG A 3 11.119 -3.921 1.824 1.00 0.00 N ATOM 36 CA ARG A 3 10.562 -5.246 1.435 1.00 0.00 C ATOM 37 C ARG A 3 9.089 -5.083 1.050 1.00 0.00 C ATOM 38 O ARG A 3 8.551 -3.995 1.066 1.00 0.00 O ATOM 39 CB ARG A 3 10.675 -6.214 2.616 1.00 0.00 C ATOM 40 CG ARG A 3 11.626 -7.355 2.253 1.00 0.00 C ATOM 41 CD ARG A 3 13.052 -6.981 2.664 1.00 0.00 C ATOM 42 NE ARG A 3 13.871 -8.220 2.790 1.00 0.00 N ATOM 43 CZ ARG A 3 15.056 -8.277 2.244 1.00 0.00 C ATOM 44 NH1 ARG A 3 16.020 -7.526 2.699 1.00 0.00 N ATOM 45 NH2 ARG A 3 15.272 -9.083 1.241 1.00 0.00 N ATOM 0 H ARG A 3 10.483 -3.320 2.348 1.00 0.00 H new ATOM 0 HA ARG A 3 11.120 -5.641 0.587 1.00 0.00 H new ATOM 0 HB2 ARG A 3 11.042 -5.688 3.497 1.00 0.00 H new ATOM 0 HB3 ARG A 3 9.692 -6.612 2.869 1.00 0.00 H new ATOM 0 HG2 ARG A 3 11.320 -8.272 2.756 1.00 0.00 H new ATOM 0 HG3 ARG A 3 11.584 -7.550 1.181 1.00 0.00 H new ATOM 0 HD2 ARG A 3 13.493 -6.314 1.923 1.00 0.00 H new ATOM 0 HD3 ARG A 3 13.040 -6.442 3.611 1.00 0.00 H new ATOM 0 HE ARG A 3 13.506 -9.023 3.302 1.00 0.00 H new ATOM 0 HH11 ARG A 3 15.848 -6.894 3.481 1.00 0.00 H new ATOM 0 HH12 ARG A 3 16.946 -7.570 2.273 1.00 0.00 H new ATOM 0 HH21 ARG A 3 14.516 -9.667 0.884 1.00 0.00 H new ATOM 0 HH22 ARG A 3 16.197 -9.129 0.813 1.00 0.00 H new ATOM 59 N CYS A 4 8.432 -6.158 0.708 1.00 0.00 N ATOM 60 CA CYS A 4 6.996 -6.058 0.324 1.00 0.00 C ATOM 61 C CYS A 4 6.122 -6.250 1.565 1.00 0.00 C ATOM 62 O CYS A 4 6.272 -7.203 2.301 1.00 0.00 O ATOM 63 CB CYS A 4 6.666 -7.144 -0.704 1.00 0.00 C ATOM 64 SG CYS A 4 5.287 -6.594 -1.739 1.00 0.00 S ATOM 0 H CYS A 4 8.826 -7.098 0.678 1.00 0.00 H new ATOM 0 HA CYS A 4 6.803 -5.076 -0.109 1.00 0.00 H new ATOM 0 HB2 CYS A 4 7.539 -7.352 -1.323 1.00 0.00 H new ATOM 0 HB3 CYS A 4 6.406 -8.073 -0.197 1.00 0.00 H new ATOM 69 N GLN A 5 5.206 -5.350 1.803 1.00 0.00 N ATOM 70 CA GLN A 5 4.324 -5.483 2.997 1.00 0.00 C ATOM 71 C GLN A 5 3.517 -6.778 2.888 1.00 0.00 C ATOM 72 O GLN A 5 3.829 -7.651 2.103 1.00 0.00 O ATOM 73 CB GLN A 5 3.368 -4.288 3.061 1.00 0.00 C ATOM 74 CG GLN A 5 3.817 -3.333 4.168 1.00 0.00 C ATOM 75 CD GLN A 5 3.745 -1.893 3.660 1.00 0.00 C ATOM 76 OE1 GLN A 5 3.072 -1.609 2.689 1.00 0.00 O ATOM 77 NE2 GLN A 5 4.420 -0.961 4.278 1.00 0.00 N ATOM 0 H GLN A 5 5.031 -4.530 1.223 1.00 0.00 H new ATOM 0 HA GLN A 5 4.933 -5.508 3.901 1.00 0.00 H new ATOM 0 HB2 GLN A 5 3.353 -3.769 2.103 1.00 0.00 H new ATOM 0 HB3 GLN A 5 2.352 -4.632 3.253 1.00 0.00 H new ATOM 0 HG2 GLN A 5 3.182 -3.452 5.046 1.00 0.00 H new ATOM 0 HG3 GLN A 5 4.835 -3.570 4.477 1.00 0.00 H new ATOM 0 HE21 GLN A 5 4.986 -1.197 5.093 1.00 0.00 H new ATOM 0 HE22 GLN A 5 4.381 0.002 3.945 1.00 0.00 H new ATOM 86 N LEU A 6 2.480 -6.910 3.670 1.00 0.00 N ATOM 87 CA LEU A 6 1.654 -8.148 3.607 1.00 0.00 C ATOM 88 C LEU A 6 0.217 -7.783 3.241 1.00 0.00 C ATOM 89 O LEU A 6 -0.188 -6.640 3.338 1.00 0.00 O ATOM 90 CB LEU A 6 1.675 -8.845 4.971 1.00 0.00 C ATOM 91 CG LEU A 6 2.016 -10.324 4.783 1.00 0.00 C ATOM 92 CD1 LEU A 6 3.487 -10.463 4.387 1.00 0.00 C ATOM 93 CD2 LEU A 6 1.769 -11.072 6.093 1.00 0.00 C ATOM 0 H LEU A 6 2.170 -6.215 4.349 1.00 0.00 H new ATOM 0 HA LEU A 6 2.061 -8.819 2.851 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.410 -8.371 5.622 1.00 0.00 H new ATOM 0 HB3 LEU A 6 0.705 -8.744 5.458 1.00 0.00 H new ATOM 0 HG LEU A 6 1.388 -10.745 3.998 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.730 -11.517 4.253 1.00 0.00 H new ATOM 0 HD12 LEU A 6 3.665 -9.928 3.454 1.00 0.00 H new ATOM 0 HD13 LEU A 6 4.116 -10.043 5.171 1.00 0.00 H new ATOM 0 HD21 LEU A 6 2.011 -12.126 5.961 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.398 -10.650 6.877 1.00 0.00 H new ATOM 0 HD23 LEU A 6 0.721 -10.973 6.376 1.00 0.00 H new ATOM 105 N GLN A 7 -0.561 -8.742 2.822 1.00 0.00 N ATOM 106 CA GLN A 7 -1.976 -8.445 2.451 1.00 0.00 C ATOM 107 C GLN A 7 -2.729 -7.939 3.682 1.00 0.00 C ATOM 108 O GLN A 7 -2.767 -8.586 4.709 1.00 0.00 O ATOM 109 CB GLN A 7 -2.643 -9.721 1.932 1.00 0.00 C ATOM 110 CG GLN A 7 -4.142 -9.472 1.746 1.00 0.00 C ATOM 111 CD GLN A 7 -4.794 -10.722 1.148 1.00 0.00 C ATOM 112 OE1 GLN A 7 -5.713 -11.272 1.721 1.00 0.00 O ATOM 113 NE2 GLN A 7 -4.355 -11.195 0.016 1.00 0.00 N ATOM 0 H GLN A 7 -0.280 -9.717 2.720 1.00 0.00 H new ATOM 0 HA GLN A 7 -1.997 -7.681 1.674 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -2.193 -10.021 0.986 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -2.483 -10.539 2.634 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -4.603 -9.230 2.703 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -4.301 -8.616 1.090 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -3.583 -10.733 -0.465 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -4.783 -12.027 -0.389 1.00 0.00 H new ATOM 122 N GLY A 8 -3.328 -6.783 3.588 1.00 0.00 N ATOM 123 CA GLY A 8 -4.078 -6.233 4.753 1.00 0.00 C ATOM 124 C GLY A 8 -3.127 -5.426 5.640 1.00 0.00 C ATOM 125 O GLY A 8 -2.955 -5.719 6.806 1.00 0.00 O ATOM 0 H GLY A 8 -3.330 -6.195 2.754 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.894 -5.599 4.407 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -4.526 -7.045 5.326 1.00 0.00 H new ATOM 129 N PHE A 9 -2.506 -4.419 5.095 1.00 0.00 N ATOM 130 CA PHE A 9 -1.564 -3.596 5.905 1.00 0.00 C ATOM 131 C PHE A 9 -1.663 -2.131 5.474 1.00 0.00 C ATOM 132 O PHE A 9 -2.579 -1.738 4.776 1.00 0.00 O ATOM 133 CB PHE A 9 -0.135 -4.097 5.686 1.00 0.00 C ATOM 134 CG PHE A 9 0.264 -4.991 6.835 1.00 0.00 C ATOM 135 CD1 PHE A 9 0.448 -4.450 8.113 1.00 0.00 C ATOM 136 CD2 PHE A 9 0.450 -6.362 6.623 1.00 0.00 C ATOM 137 CE1 PHE A 9 0.819 -5.279 9.178 1.00 0.00 C ATOM 138 CE2 PHE A 9 0.820 -7.192 7.688 1.00 0.00 C ATOM 139 CZ PHE A 9 1.002 -6.650 8.967 1.00 0.00 C ATOM 0 H PHE A 9 -2.609 -4.129 4.123 1.00 0.00 H new ATOM 0 HA PHE A 9 -1.823 -3.681 6.961 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -0.070 -4.644 4.745 1.00 0.00 H new ATOM 0 HB3 PHE A 9 0.551 -3.253 5.612 1.00 0.00 H new ATOM 0 HD1 PHE A 9 0.304 -3.392 8.277 1.00 0.00 H new ATOM 0 HD2 PHE A 9 0.308 -6.780 5.637 1.00 0.00 H new ATOM 0 HE1 PHE A 9 0.964 -4.860 10.163 1.00 0.00 H new ATOM 0 HE2 PHE A 9 0.965 -8.250 7.524 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.283 -7.290 9.790 1.00 0.00 H new ATOM 149 N ASN A 10 -0.728 -1.318 5.883 1.00 0.00 N ATOM 150 CA ASN A 10 -0.769 0.121 5.496 1.00 0.00 C ATOM 151 C ASN A 10 -0.022 0.313 4.175 1.00 0.00 C ATOM 152 O ASN A 10 1.067 -0.194 3.987 1.00 0.00 O ATOM 153 CB ASN A 10 -0.102 0.961 6.588 1.00 0.00 C ATOM 154 CG ASN A 10 -0.995 0.981 7.831 1.00 0.00 C ATOM 155 OD1 ASN A 10 -0.534 0.738 8.928 1.00 0.00 O ATOM 156 ND2 ASN A 10 -2.263 1.262 7.704 1.00 0.00 N ATOM 0 H ASN A 10 0.063 -1.588 6.468 1.00 0.00 H new ATOM 0 HA ASN A 10 -1.805 0.438 5.377 1.00 0.00 H new ATOM 0 HB2 ASN A 10 0.875 0.546 6.835 1.00 0.00 H new ATOM 0 HB3 ASN A 10 0.064 1.977 6.230 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -2.867 1.278 8.526 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -2.650 1.466 6.783 1.00 0.00 H new ATOM 163 N CYS A 11 -0.596 1.039 3.257 1.00 0.00 N ATOM 164 CA CYS A 11 0.085 1.259 1.948 1.00 0.00 C ATOM 165 C CYS A 11 0.052 2.748 1.597 1.00 0.00 C ATOM 166 O CYS A 11 -0.865 3.462 1.952 1.00 0.00 O ATOM 167 CB CYS A 11 -0.640 0.462 0.860 1.00 0.00 C ATOM 168 SG CYS A 11 0.003 0.933 -0.765 1.00 0.00 S ATOM 0 H CYS A 11 -1.506 1.490 3.355 1.00 0.00 H new ATOM 0 HA CYS A 11 1.121 0.927 2.016 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.499 -0.607 1.023 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.712 0.653 0.908 1.00 0.00 H new ATOM 173 N VAL A 12 1.047 3.221 0.895 1.00 0.00 N ATOM 174 CA VAL A 12 1.074 4.662 0.515 1.00 0.00 C ATOM 175 C VAL A 12 0.264 4.860 -0.770 1.00 0.00 C ATOM 176 O VAL A 12 0.315 4.053 -1.676 1.00 0.00 O ATOM 177 CB VAL A 12 2.520 5.100 0.277 1.00 0.00 C ATOM 178 CG1 VAL A 12 3.180 4.160 -0.732 1.00 0.00 C ATOM 179 CG2 VAL A 12 2.539 6.529 -0.270 1.00 0.00 C ATOM 0 H VAL A 12 1.842 2.671 0.569 1.00 0.00 H new ATOM 0 HA VAL A 12 0.642 5.260 1.317 1.00 0.00 H new ATOM 0 HB VAL A 12 3.068 5.064 1.219 1.00 0.00 H new ATOM 0 HG11 VAL A 12 4.210 4.473 -0.901 1.00 0.00 H new ATOM 0 HG12 VAL A 12 3.169 3.142 -0.342 1.00 0.00 H new ATOM 0 HG13 VAL A 12 2.632 4.194 -1.673 1.00 0.00 H new ATOM 0 HG21 VAL A 12 3.570 6.840 -0.439 1.00 0.00 H new ATOM 0 HG22 VAL A 12 1.990 6.566 -1.211 1.00 0.00 H new ATOM 0 HG23 VAL A 12 2.071 7.200 0.450 1.00 0.00 H new ATOM 189 N VAL A 13 -0.485 5.923 -0.854 1.00 0.00 N ATOM 190 CA VAL A 13 -1.298 6.165 -2.078 1.00 0.00 C ATOM 191 C VAL A 13 -0.665 7.288 -2.902 1.00 0.00 C ATOM 192 O VAL A 13 -0.907 7.417 -4.086 1.00 0.00 O ATOM 193 CB VAL A 13 -2.720 6.562 -1.676 1.00 0.00 C ATOM 194 CG1 VAL A 13 -3.405 5.376 -0.994 1.00 0.00 C ATOM 195 CG2 VAL A 13 -2.663 7.744 -0.707 1.00 0.00 C ATOM 0 H VAL A 13 -0.570 6.635 -0.128 1.00 0.00 H new ATOM 0 HA VAL A 13 -1.331 5.255 -2.676 1.00 0.00 H new ATOM 0 HB VAL A 13 -3.284 6.847 -2.564 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -4.418 5.657 -0.707 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -3.444 4.533 -1.683 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -2.841 5.092 -0.105 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -3.675 8.028 -0.420 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -2.100 7.459 0.182 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.173 8.588 -1.192 1.00 0.00 H new ATOM 205 N ARG A 14 0.144 8.107 -2.285 1.00 0.00 N ATOM 206 CA ARG A 14 0.789 9.221 -3.035 1.00 0.00 C ATOM 207 C ARG A 14 2.232 8.840 -3.372 1.00 0.00 C ATOM 208 O ARG A 14 3.166 9.520 -2.997 1.00 0.00 O ATOM 209 CB ARG A 14 0.784 10.487 -2.174 1.00 0.00 C ATOM 210 CG ARG A 14 0.376 11.687 -3.031 1.00 0.00 C ATOM 211 CD ARG A 14 1.565 12.127 -3.890 1.00 0.00 C ATOM 212 NE ARG A 14 1.992 13.496 -3.482 1.00 0.00 N ATOM 213 CZ ARG A 14 1.560 14.537 -4.141 1.00 0.00 C ATOM 214 NH1 ARG A 14 0.343 14.969 -3.952 1.00 0.00 N ATOM 215 NH2 ARG A 14 2.347 15.148 -4.987 1.00 0.00 N ATOM 0 H ARG A 14 0.385 8.052 -1.295 1.00 0.00 H new ATOM 0 HA ARG A 14 0.237 9.406 -3.956 1.00 0.00 H new ATOM 0 HB2 ARG A 14 0.091 10.370 -1.341 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.773 10.652 -1.746 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -0.468 11.423 -3.668 1.00 0.00 H new ATOM 0 HG3 ARG A 14 0.050 12.509 -2.394 1.00 0.00 H new ATOM 0 HD2 ARG A 14 2.392 11.426 -3.772 1.00 0.00 H new ATOM 0 HD3 ARG A 14 1.288 12.120 -4.944 1.00 0.00 H new ATOM 0 HE ARG A 14 2.621 13.619 -2.689 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -0.270 14.493 -3.290 1.00 0.00 H new ATOM 0 HH12 ARG A 14 0.005 15.782 -4.466 1.00 0.00 H new ATOM 0 HH21 ARG A 14 3.299 14.812 -5.132 1.00 0.00 H new ATOM 0 HH22 ARG A 14 2.009 15.961 -5.502 1.00 0.00 H new ATOM 229 N SER A 15 2.420 7.759 -4.076 1.00 0.00 N ATOM 230 CA SER A 15 3.804 7.334 -4.435 1.00 0.00 C ATOM 231 C SER A 15 4.019 7.512 -5.939 1.00 0.00 C ATOM 232 O SER A 15 3.620 6.686 -6.736 1.00 0.00 O ATOM 233 CB SER A 15 3.998 5.866 -4.062 1.00 0.00 C ATOM 234 OG SER A 15 2.973 5.467 -3.163 1.00 0.00 O ATOM 0 H SER A 15 1.676 7.151 -4.419 1.00 0.00 H new ATOM 0 HA SER A 15 4.524 7.945 -3.891 1.00 0.00 H new ATOM 0 HB2 SER A 15 3.973 5.246 -4.958 1.00 0.00 H new ATOM 0 HB3 SER A 15 4.976 5.723 -3.602 1.00 0.00 H new ATOM 0 HG SER A 15 2.398 4.802 -3.597 1.00 0.00 H new ATOM 240 N TYR A 16 4.648 8.586 -6.336 1.00 0.00 N ATOM 241 CA TYR A 16 4.887 8.814 -7.789 1.00 0.00 C ATOM 242 C TYR A 16 6.386 8.999 -8.033 1.00 0.00 C ATOM 243 O TYR A 16 6.817 9.992 -8.588 1.00 0.00 O ATOM 244 CB TYR A 16 4.139 10.071 -8.239 1.00 0.00 C ATOM 245 CG TYR A 16 4.577 11.247 -7.400 1.00 0.00 C ATOM 246 CD1 TYR A 16 4.010 11.456 -6.137 1.00 0.00 C ATOM 247 CD2 TYR A 16 5.552 12.127 -7.882 1.00 0.00 C ATOM 248 CE1 TYR A 16 4.416 12.546 -5.357 1.00 0.00 C ATOM 249 CE2 TYR A 16 5.959 13.217 -7.105 1.00 0.00 C ATOM 250 CZ TYR A 16 5.391 13.428 -5.842 1.00 0.00 C ATOM 251 OH TYR A 16 5.791 14.501 -5.075 1.00 0.00 O ATOM 0 H TYR A 16 5.006 9.314 -5.717 1.00 0.00 H new ATOM 0 HA TYR A 16 4.527 7.956 -8.356 1.00 0.00 H new ATOM 0 HB2 TYR A 16 4.339 10.268 -9.292 1.00 0.00 H new ATOM 0 HB3 TYR A 16 3.064 9.922 -8.141 1.00 0.00 H new ATOM 0 HD1 TYR A 16 3.259 10.776 -5.764 1.00 0.00 H new ATOM 0 HD2 TYR A 16 5.991 11.965 -8.855 1.00 0.00 H new ATOM 0 HE1 TYR A 16 3.978 12.707 -4.383 1.00 0.00 H new ATOM 0 HE2 TYR A 16 6.711 13.896 -7.479 1.00 0.00 H new ATOM 0 HH TYR A 16 6.474 15.012 -5.558 1.00 0.00 H new ATOM 261 N GLY A 17 7.184 8.052 -7.625 1.00 0.00 N ATOM 262 CA GLY A 17 8.654 8.174 -7.836 1.00 0.00 C ATOM 263 C GLY A 17 9.369 8.115 -6.485 1.00 0.00 C ATOM 264 O GLY A 17 10.446 7.567 -6.364 1.00 0.00 O ATOM 0 H GLY A 17 6.882 7.199 -7.155 1.00 0.00 H new ATOM 0 HA2 GLY A 17 9.007 7.370 -8.482 1.00 0.00 H new ATOM 0 HA3 GLY A 17 8.883 9.113 -8.340 1.00 0.00 H new ATOM 268 N LEU A 18 8.776 8.673 -5.464 1.00 0.00 N ATOM 269 CA LEU A 18 9.420 8.647 -4.123 1.00 0.00 C ATOM 270 C LEU A 18 9.823 7.209 -3.780 1.00 0.00 C ATOM 271 O LEU A 18 9.231 6.267 -4.272 1.00 0.00 O ATOM 272 CB LEU A 18 8.438 9.166 -3.071 1.00 0.00 C ATOM 273 CG LEU A 18 9.001 10.432 -2.425 1.00 0.00 C ATOM 274 CD1 LEU A 18 8.445 11.663 -3.141 1.00 0.00 C ATOM 275 CD2 LEU A 18 8.593 10.474 -0.950 1.00 0.00 C ATOM 0 H LEU A 18 7.873 9.146 -5.503 1.00 0.00 H new ATOM 0 HA LEU A 18 10.306 9.282 -4.134 1.00 0.00 H new ATOM 0 HB2 LEU A 18 7.474 9.379 -3.533 1.00 0.00 H new ATOM 0 HB3 LEU A 18 8.266 8.403 -2.311 1.00 0.00 H new ATOM 0 HG LEU A 18 10.088 10.427 -2.504 1.00 0.00 H new ATOM 0 HD11 LEU A 18 8.847 12.565 -2.679 1.00 0.00 H new ATOM 0 HD12 LEU A 18 8.733 11.634 -4.192 1.00 0.00 H new ATOM 0 HD13 LEU A 18 7.358 11.669 -3.063 1.00 0.00 H new ATOM 0 HD21 LEU A 18 8.993 11.376 -0.487 1.00 0.00 H new ATOM 0 HD22 LEU A 18 7.506 10.479 -0.873 1.00 0.00 H new ATOM 0 HD23 LEU A 18 8.989 9.597 -0.438 1.00 0.00 H new ATOM 287 N PRO A 19 10.824 7.084 -2.947 1.00 0.00 N ATOM 288 CA PRO A 19 11.340 5.774 -2.516 1.00 0.00 C ATOM 289 C PRO A 19 10.423 5.158 -1.452 1.00 0.00 C ATOM 290 O PRO A 19 10.637 5.319 -0.267 1.00 0.00 O ATOM 291 CB PRO A 19 12.716 6.106 -1.929 1.00 0.00 C ATOM 292 CG PRO A 19 12.676 7.601 -1.542 1.00 0.00 C ATOM 293 CD PRO A 19 11.533 8.238 -2.358 1.00 0.00 C ATOM 0 HA PRO A 19 11.392 5.046 -3.326 1.00 0.00 H new ATOM 0 HB2 PRO A 19 12.927 5.485 -1.058 1.00 0.00 H new ATOM 0 HB3 PRO A 19 13.505 5.914 -2.656 1.00 0.00 H new ATOM 0 HG2 PRO A 19 12.501 7.720 -0.473 1.00 0.00 H new ATOM 0 HG3 PRO A 19 13.627 8.084 -1.765 1.00 0.00 H new ATOM 0 HD2 PRO A 19 10.873 8.830 -1.724 1.00 0.00 H new ATOM 0 HD3 PRO A 19 11.918 8.905 -3.129 1.00 0.00 H new ATOM 301 N THR A 20 9.407 4.452 -1.871 1.00 0.00 N ATOM 302 CA THR A 20 8.478 3.826 -0.887 1.00 0.00 C ATOM 303 C THR A 20 7.938 2.516 -1.467 1.00 0.00 C ATOM 304 O THR A 20 7.002 2.507 -2.240 1.00 0.00 O ATOM 305 CB THR A 20 7.313 4.778 -0.602 1.00 0.00 C ATOM 306 OG1 THR A 20 6.319 4.096 0.147 1.00 0.00 O ATOM 307 CG2 THR A 20 6.715 5.267 -1.923 1.00 0.00 C ATOM 0 H THR A 20 9.181 4.282 -2.851 1.00 0.00 H new ATOM 0 HA THR A 20 9.012 3.624 0.041 1.00 0.00 H new ATOM 0 HB THR A 20 7.674 5.634 -0.032 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.847 4.734 0.722 1.00 0.00 H new ATOM 0 HG21 THR A 20 5.886 5.944 -1.718 1.00 0.00 H new ATOM 0 HG22 THR A 20 7.479 5.792 -2.496 1.00 0.00 H new ATOM 0 HG23 THR A 20 6.353 4.414 -2.497 1.00 0.00 H new ATOM 315 N ILE A 21 8.526 1.408 -1.100 1.00 0.00 N ATOM 316 CA ILE A 21 8.052 0.098 -1.631 1.00 0.00 C ATOM 317 C ILE A 21 6.601 -0.144 -1.194 1.00 0.00 C ATOM 318 O ILE A 21 6.334 -0.309 -0.020 1.00 0.00 O ATOM 319 CB ILE A 21 8.935 -1.019 -1.073 1.00 0.00 C ATOM 320 CG1 ILE A 21 8.458 -2.367 -1.624 1.00 0.00 C ATOM 321 CG2 ILE A 21 8.837 -1.032 0.452 1.00 0.00 C ATOM 322 CD1 ILE A 21 9.661 -3.286 -1.838 1.00 0.00 C ATOM 0 H ILE A 21 9.314 1.354 -0.455 1.00 0.00 H new ATOM 0 HA ILE A 21 8.106 0.108 -2.720 1.00 0.00 H new ATOM 0 HB ILE A 21 9.970 -0.848 -1.370 1.00 0.00 H new ATOM 0 HG12 ILE A 21 7.755 -2.827 -0.930 1.00 0.00 H new ATOM 0 HG13 ILE A 21 7.928 -2.220 -2.565 1.00 0.00 H new ATOM 0 HG21 ILE A 21 9.466 -1.828 0.850 1.00 0.00 H new ATOM 0 HG22 ILE A 21 9.172 -0.073 0.846 1.00 0.00 H new ATOM 0 HG23 ILE A 21 7.802 -1.205 0.749 1.00 0.00 H new ATOM 0 HD11 ILE A 21 9.321 -4.245 -2.230 1.00 0.00 H new ATOM 0 HD12 ILE A 21 10.348 -2.826 -2.548 1.00 0.00 H new ATOM 0 HD13 ILE A 21 10.172 -3.443 -0.888 1.00 0.00 H new ATOM 334 N PRO A 22 5.703 -0.163 -2.150 1.00 0.00 N ATOM 335 CA PRO A 22 4.272 -0.392 -1.883 1.00 0.00 C ATOM 336 C PRO A 22 4.012 -1.883 -1.642 1.00 0.00 C ATOM 337 O PRO A 22 4.919 -2.639 -1.354 1.00 0.00 O ATOM 338 CB PRO A 22 3.586 0.083 -3.167 1.00 0.00 C ATOM 339 CG PRO A 22 4.657 0.022 -4.281 1.00 0.00 C ATOM 340 CD PRO A 22 6.026 0.041 -3.577 1.00 0.00 C ATOM 0 HA PRO A 22 3.909 0.129 -0.997 1.00 0.00 H new ATOM 0 HB2 PRO A 22 2.735 -0.553 -3.411 1.00 0.00 H new ATOM 0 HB3 PRO A 22 3.203 1.097 -3.051 1.00 0.00 H new ATOM 0 HG2 PRO A 22 4.542 -0.881 -4.880 1.00 0.00 H new ATOM 0 HG3 PRO A 22 4.559 0.869 -4.960 1.00 0.00 H new ATOM 0 HD2 PRO A 22 6.679 -0.746 -3.954 1.00 0.00 H new ATOM 0 HD3 PRO A 22 6.543 0.987 -3.737 1.00 0.00 H new ATOM 348 N CYS A 23 2.787 -2.313 -1.756 1.00 0.00 N ATOM 349 CA CYS A 23 2.484 -3.753 -1.533 1.00 0.00 C ATOM 350 C CYS A 23 3.047 -4.577 -2.694 1.00 0.00 C ATOM 351 O CYS A 23 3.811 -4.086 -3.500 1.00 0.00 O ATOM 352 CB CYS A 23 0.968 -3.950 -1.456 1.00 0.00 C ATOM 353 SG CYS A 23 0.278 -2.839 -0.203 1.00 0.00 S ATOM 0 H CYS A 23 1.984 -1.731 -1.994 1.00 0.00 H new ATOM 0 HA CYS A 23 2.940 -4.080 -0.599 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.514 -3.748 -2.426 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.737 -4.986 -1.206 1.00 0.00 H new ATOM 358 N CYS A 24 2.675 -5.824 -2.787 1.00 0.00 N ATOM 359 CA CYS A 24 3.192 -6.673 -3.896 1.00 0.00 C ATOM 360 C CYS A 24 2.240 -6.591 -5.092 1.00 0.00 C ATOM 361 O CYS A 24 1.244 -5.893 -5.057 1.00 0.00 O ATOM 362 CB CYS A 24 3.296 -8.126 -3.427 1.00 0.00 C ATOM 363 SG CYS A 24 4.031 -8.175 -1.773 1.00 0.00 S ATOM 0 H CYS A 24 2.036 -6.291 -2.144 1.00 0.00 H new ATOM 0 HA CYS A 24 4.179 -6.316 -4.191 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.308 -8.586 -3.411 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.905 -8.702 -4.124 1.00 0.00 H new ATOM 368 N ARG A 25 2.539 -7.295 -6.148 1.00 0.00 N ATOM 369 CA ARG A 25 1.652 -7.255 -7.345 1.00 0.00 C ATOM 370 C ARG A 25 0.340 -7.979 -7.039 1.00 0.00 C ATOM 371 O ARG A 25 0.330 -9.109 -6.593 1.00 0.00 O ATOM 372 CB ARG A 25 2.352 -7.947 -8.517 1.00 0.00 C ATOM 373 CG ARG A 25 1.488 -7.824 -9.772 1.00 0.00 C ATOM 374 CD ARG A 25 2.100 -6.786 -10.714 1.00 0.00 C ATOM 375 NE ARG A 25 1.773 -7.141 -12.124 1.00 0.00 N ATOM 376 CZ ARG A 25 2.728 -7.455 -12.955 1.00 0.00 C ATOM 377 NH1 ARG A 25 3.209 -8.668 -12.971 1.00 0.00 N ATOM 378 NH2 ARG A 25 3.204 -6.555 -13.771 1.00 0.00 N ATOM 0 H ARG A 25 3.359 -7.896 -6.234 1.00 0.00 H new ATOM 0 HA ARG A 25 1.440 -6.218 -7.604 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.329 -7.495 -8.689 1.00 0.00 H new ATOM 0 HB3 ARG A 25 2.524 -8.998 -8.283 1.00 0.00 H new ATOM 0 HG2 ARG A 25 1.418 -8.789 -10.274 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.474 -7.531 -9.501 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.715 -5.794 -10.479 1.00 0.00 H new ATOM 0 HD3 ARG A 25 3.181 -6.749 -10.578 1.00 0.00 H new ATOM 0 HE ARG A 25 0.803 -7.138 -12.439 1.00 0.00 H new ATOM 0 HH11 ARG A 25 2.838 -9.372 -12.333 1.00 0.00 H new ATOM 0 HH12 ARG A 25 3.956 -8.912 -13.621 1.00 0.00 H new ATOM 0 HH21 ARG A 25 2.829 -5.606 -13.759 1.00 0.00 H new ATOM 0 HH22 ARG A 25 3.951 -6.800 -14.421 1.00 0.00 H new ATOM 392 N GLY A 26 -0.772 -7.338 -7.277 1.00 0.00 N ATOM 393 CA GLY A 26 -2.084 -7.992 -7.005 1.00 0.00 C ATOM 394 C GLY A 26 -2.749 -7.332 -5.796 1.00 0.00 C ATOM 395 O GLY A 26 -3.884 -7.618 -5.468 1.00 0.00 O ATOM 0 H GLY A 26 -0.829 -6.390 -7.648 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -2.731 -7.908 -7.878 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -1.939 -9.056 -6.817 1.00 0.00 H new ATOM 399 N LEU A 27 -2.053 -6.453 -5.126 1.00 0.00 N ATOM 400 CA LEU A 27 -2.652 -5.781 -3.936 1.00 0.00 C ATOM 401 C LEU A 27 -2.731 -4.273 -4.185 1.00 0.00 C ATOM 402 O LEU A 27 -1.731 -3.584 -4.220 1.00 0.00 O ATOM 403 CB LEU A 27 -1.781 -6.048 -2.706 1.00 0.00 C ATOM 404 CG LEU A 27 -1.775 -7.547 -2.398 1.00 0.00 C ATOM 405 CD1 LEU A 27 -1.176 -7.780 -1.010 1.00 0.00 C ATOM 406 CD2 LEU A 27 -3.210 -8.081 -2.430 1.00 0.00 C ATOM 0 H LEU A 27 -1.099 -6.172 -5.350 1.00 0.00 H new ATOM 0 HA LEU A 27 -3.654 -6.174 -3.765 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -0.764 -5.699 -2.885 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -2.163 -5.492 -1.850 1.00 0.00 H new ATOM 0 HG LEU A 27 -1.176 -8.068 -3.145 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -1.172 -8.848 -0.790 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -0.155 -7.400 -0.986 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -1.775 -7.258 -0.263 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -3.206 -9.149 -2.211 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -3.809 -7.559 -1.683 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -3.638 -7.915 -3.419 1.00 0.00 H new ATOM 418 N THR A 28 -3.917 -3.753 -4.356 1.00 0.00 N ATOM 419 CA THR A 28 -4.064 -2.295 -4.599 1.00 0.00 C ATOM 420 C THR A 28 -4.060 -1.550 -3.264 1.00 0.00 C ATOM 421 O THR A 28 -4.055 -2.150 -2.207 1.00 0.00 O ATOM 422 CB THR A 28 -5.389 -2.039 -5.320 1.00 0.00 C ATOM 423 OG1 THR A 28 -6.429 -1.906 -4.364 1.00 0.00 O ATOM 424 CG2 THR A 28 -5.700 -3.208 -6.257 1.00 0.00 C ATOM 0 H THR A 28 -4.791 -4.279 -4.337 1.00 0.00 H new ATOM 0 HA THR A 28 -3.235 -1.941 -5.212 1.00 0.00 H new ATOM 0 HB THR A 28 -5.312 -1.122 -5.903 1.00 0.00 H new ATOM 0 HG1 THR A 28 -6.668 -2.790 -4.016 1.00 0.00 H new ATOM 0 HG21 THR A 28 -6.644 -3.023 -6.769 1.00 0.00 H new ATOM 0 HG22 THR A 28 -4.902 -3.307 -6.993 1.00 0.00 H new ATOM 0 HG23 THR A 28 -5.776 -4.128 -5.678 1.00 0.00 H new ATOM 432 N CYS A 29 -4.068 -0.245 -3.300 1.00 0.00 N ATOM 433 CA CYS A 29 -4.068 0.539 -2.033 1.00 0.00 C ATOM 434 C CYS A 29 -5.258 1.504 -2.039 1.00 0.00 C ATOM 435 O CYS A 29 -5.586 2.091 -3.050 1.00 0.00 O ATOM 436 CB CYS A 29 -2.765 1.334 -1.923 1.00 0.00 C ATOM 437 SG CYS A 29 -1.358 0.205 -2.068 1.00 0.00 S ATOM 0 H CYS A 29 -4.075 0.313 -4.154 1.00 0.00 H new ATOM 0 HA CYS A 29 -4.149 -0.138 -1.183 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.720 2.091 -2.706 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -2.726 1.860 -0.969 1.00 0.00 H new ATOM 442 N ARG A 30 -5.908 1.670 -0.920 1.00 0.00 N ATOM 443 CA ARG A 30 -7.078 2.595 -0.870 1.00 0.00 C ATOM 444 C ARG A 30 -7.030 3.414 0.422 1.00 0.00 C ATOM 445 O ARG A 30 -6.804 2.890 1.494 1.00 0.00 O ATOM 446 CB ARG A 30 -8.371 1.778 -0.906 1.00 0.00 C ATOM 447 CG ARG A 30 -9.234 2.238 -2.082 1.00 0.00 C ATOM 448 CD ARG A 30 -9.825 1.016 -2.790 1.00 0.00 C ATOM 449 NE ARG A 30 -10.363 1.423 -4.116 1.00 0.00 N ATOM 450 CZ ARG A 30 -9.552 1.593 -5.126 1.00 0.00 C ATOM 451 NH1 ARG A 30 -8.890 0.579 -5.611 1.00 0.00 N ATOM 452 NH2 ARG A 30 -9.401 2.780 -5.648 1.00 0.00 N ATOM 0 H ARG A 30 -5.681 1.207 -0.040 1.00 0.00 H new ATOM 0 HA ARG A 30 -7.046 3.268 -1.727 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -8.141 0.717 -1.004 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -8.917 1.901 0.029 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -10.034 2.888 -1.728 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -8.634 2.822 -2.781 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -9.060 0.250 -2.916 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -10.617 0.579 -2.183 1.00 0.00 H new ATOM 0 HE ARG A 30 -11.365 1.569 -4.237 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -9.005 -0.348 -5.202 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -8.257 0.713 -6.400 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -9.916 3.574 -5.267 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -8.768 2.914 -6.437 1.00 0.00 H new ATOM 466 N SER A 31 -7.247 4.698 0.331 1.00 0.00 N ATOM 467 CA SER A 31 -7.219 5.550 1.555 1.00 0.00 C ATOM 468 C SER A 31 -8.581 5.487 2.249 1.00 0.00 C ATOM 469 O SER A 31 -9.525 6.138 1.846 1.00 0.00 O ATOM 470 CB SER A 31 -6.914 6.996 1.163 1.00 0.00 C ATOM 471 OG SER A 31 -6.392 7.687 2.289 1.00 0.00 O ATOM 0 H SER A 31 -7.443 5.194 -0.538 1.00 0.00 H new ATOM 0 HA SER A 31 -6.447 5.187 2.233 1.00 0.00 H new ATOM 0 HB2 SER A 31 -6.196 7.019 0.343 1.00 0.00 H new ATOM 0 HB3 SER A 31 -7.820 7.488 0.808 1.00 0.00 H new ATOM 0 HG SER A 31 -5.435 7.853 2.156 1.00 0.00 H new ATOM 477 N TYR A 32 -8.695 4.704 3.288 1.00 0.00 N ATOM 478 CA TYR A 32 -9.999 4.600 4.003 1.00 0.00 C ATOM 479 C TYR A 32 -10.575 5.999 4.225 1.00 0.00 C ATOM 480 O TYR A 32 -11.773 6.179 4.317 1.00 0.00 O ATOM 481 CB TYR A 32 -9.791 3.910 5.353 1.00 0.00 C ATOM 482 CG TYR A 32 -8.501 4.387 5.977 1.00 0.00 C ATOM 483 CD1 TYR A 32 -8.417 5.678 6.511 1.00 0.00 C ATOM 484 CD2 TYR A 32 -7.389 3.535 6.020 1.00 0.00 C ATOM 485 CE1 TYR A 32 -7.222 6.117 7.093 1.00 0.00 C ATOM 486 CE2 TYR A 32 -6.195 3.976 6.601 1.00 0.00 C ATOM 487 CZ TYR A 32 -6.112 5.267 7.138 1.00 0.00 C ATOM 488 OH TYR A 32 -4.932 5.701 7.711 1.00 0.00 O ATOM 0 H TYR A 32 -7.942 4.133 3.672 1.00 0.00 H new ATOM 0 HA TYR A 32 -10.695 4.014 3.402 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -10.629 4.127 6.016 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -9.763 2.829 5.219 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -9.273 6.335 6.474 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -7.454 2.540 5.605 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -7.157 7.112 7.507 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -5.337 3.321 6.635 1.00 0.00 H new ATOM 0 HH TYR A 32 -4.304 5.964 7.007 1.00 0.00 H new ATOM 498 N PHE A 33 -9.735 6.994 4.310 1.00 0.00 N ATOM 499 CA PHE A 33 -10.241 8.380 4.525 1.00 0.00 C ATOM 500 C PHE A 33 -9.648 9.309 3.462 1.00 0.00 C ATOM 501 O PHE A 33 -8.522 9.129 3.043 1.00 0.00 O ATOM 502 CB PHE A 33 -9.833 8.869 5.916 1.00 0.00 C ATOM 503 CG PHE A 33 -11.050 8.928 6.806 1.00 0.00 C ATOM 504 CD1 PHE A 33 -11.588 7.750 7.337 1.00 0.00 C ATOM 505 CD2 PHE A 33 -11.641 10.163 7.100 1.00 0.00 C ATOM 506 CE1 PHE A 33 -12.719 7.807 8.163 1.00 0.00 C ATOM 507 CE2 PHE A 33 -12.771 10.219 7.927 1.00 0.00 C ATOM 508 CZ PHE A 33 -13.309 9.041 8.458 1.00 0.00 C ATOM 0 H PHE A 33 -8.721 6.908 4.240 1.00 0.00 H new ATOM 0 HA PHE A 33 -11.328 8.384 4.447 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -9.088 8.199 6.345 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -9.372 9.854 5.846 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -11.132 6.798 7.110 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -11.226 11.072 6.690 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -13.135 6.898 8.572 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -13.227 11.171 8.155 1.00 0.00 H new ATOM 0 HZ PHE A 33 -14.180 9.085 9.096 1.00 0.00 H new ATOM 518 N PRO A 34 -10.426 10.281 3.058 1.00 0.00 N ATOM 519 CA PRO A 34 -10.009 11.262 2.044 1.00 0.00 C ATOM 520 C PRO A 34 -9.091 12.318 2.665 1.00 0.00 C ATOM 521 O PRO A 34 -9.541 13.312 3.200 1.00 0.00 O ATOM 522 CB PRO A 34 -11.330 11.892 1.589 1.00 0.00 C ATOM 523 CG PRO A 34 -12.342 11.659 2.735 1.00 0.00 C ATOM 524 CD PRO A 34 -11.794 10.489 3.574 1.00 0.00 C ATOM 0 HA PRO A 34 -9.448 10.816 1.223 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -11.205 12.957 1.392 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -11.680 11.435 0.663 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -12.450 12.556 3.345 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -13.329 11.422 2.338 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -11.786 10.731 4.637 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -12.405 9.594 3.455 1.00 0.00 H new ATOM 532 N GLY A 35 -7.804 12.109 2.600 1.00 0.00 N ATOM 533 CA GLY A 35 -6.858 13.101 3.187 1.00 0.00 C ATOM 534 C GLY A 35 -5.667 12.369 3.804 1.00 0.00 C ATOM 535 O GLY A 35 -4.562 12.876 3.838 1.00 0.00 O ATOM 0 H GLY A 35 -7.367 11.296 2.167 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -6.514 13.791 2.417 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -7.365 13.697 3.946 1.00 0.00 H new ATOM 539 N SER A 36 -5.878 11.178 4.294 1.00 0.00 N ATOM 540 CA SER A 36 -4.759 10.414 4.908 1.00 0.00 C ATOM 541 C SER A 36 -3.905 9.787 3.802 1.00 0.00 C ATOM 542 O SER A 36 -4.286 8.807 3.193 1.00 0.00 O ATOM 543 CB SER A 36 -5.321 9.310 5.805 1.00 0.00 C ATOM 544 OG SER A 36 -6.344 8.615 5.106 1.00 0.00 O ATOM 0 H SER A 36 -6.780 10.701 4.295 1.00 0.00 H new ATOM 0 HA SER A 36 -4.146 11.088 5.506 1.00 0.00 H new ATOM 0 HB2 SER A 36 -4.528 8.620 6.093 1.00 0.00 H new ATOM 0 HB3 SER A 36 -5.719 9.739 6.724 1.00 0.00 H new ATOM 0 HG SER A 36 -6.060 8.459 4.181 1.00 0.00 H new ATOM 550 N THR A 37 -2.758 10.347 3.537 1.00 0.00 N ATOM 551 CA THR A 37 -1.883 9.784 2.469 1.00 0.00 C ATOM 552 C THR A 37 -1.667 8.291 2.716 1.00 0.00 C ATOM 553 O THR A 37 -1.356 7.541 1.812 1.00 0.00 O ATOM 554 CB THR A 37 -0.533 10.506 2.484 1.00 0.00 C ATOM 555 OG1 THR A 37 0.232 10.102 1.357 1.00 0.00 O ATOM 556 CG2 THR A 37 0.221 10.155 3.767 1.00 0.00 C ATOM 0 H THR A 37 -2.388 11.170 4.013 1.00 0.00 H new ATOM 0 HA THR A 37 -2.360 9.923 1.499 1.00 0.00 H new ATOM 0 HB THR A 37 -0.697 11.583 2.445 1.00 0.00 H new ATOM 0 HG1 THR A 37 1.096 10.565 1.365 1.00 0.00 H new ATOM 0 HG21 THR A 37 1.182 10.669 3.777 1.00 0.00 H new ATOM 0 HG22 THR A 37 -0.366 10.467 4.631 1.00 0.00 H new ATOM 0 HG23 THR A 37 0.386 9.078 3.809 1.00 0.00 H new ATOM 564 N TYR A 38 -1.830 7.850 3.933 1.00 0.00 N ATOM 565 CA TYR A 38 -1.634 6.403 4.233 1.00 0.00 C ATOM 566 C TYR A 38 -2.996 5.720 4.367 1.00 0.00 C ATOM 567 O TYR A 38 -3.874 6.194 5.061 1.00 0.00 O ATOM 568 CB TYR A 38 -0.856 6.251 5.543 1.00 0.00 C ATOM 569 CG TYR A 38 0.591 5.946 5.240 1.00 0.00 C ATOM 570 CD1 TYR A 38 0.940 4.718 4.667 1.00 0.00 C ATOM 571 CD2 TYR A 38 1.582 6.889 5.533 1.00 0.00 C ATOM 572 CE1 TYR A 38 2.283 4.434 4.384 1.00 0.00 C ATOM 573 CE2 TYR A 38 2.924 6.605 5.251 1.00 0.00 C ATOM 574 CZ TYR A 38 3.276 5.378 4.677 1.00 0.00 C ATOM 575 OH TYR A 38 4.597 5.098 4.400 1.00 0.00 O ATOM 0 H TYR A 38 -2.090 8.428 4.732 1.00 0.00 H new ATOM 0 HA TYR A 38 -1.073 5.939 3.422 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -0.930 7.166 6.130 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -1.289 5.451 6.144 1.00 0.00 H new ATOM 0 HD1 TYR A 38 0.175 3.989 4.443 1.00 0.00 H new ATOM 0 HD2 TYR A 38 1.312 7.836 5.977 1.00 0.00 H new ATOM 0 HE1 TYR A 38 2.553 3.487 3.940 1.00 0.00 H new ATOM 0 HE2 TYR A 38 3.688 7.334 5.477 1.00 0.00 H new ATOM 0 HH TYR A 38 5.155 5.859 4.664 1.00 0.00 H new ATOM 585 N GLY A 39 -3.180 4.609 3.709 1.00 0.00 N ATOM 586 CA GLY A 39 -4.486 3.894 3.798 1.00 0.00 C ATOM 587 C GLY A 39 -4.241 2.424 4.137 1.00 0.00 C ATOM 588 O GLY A 39 -3.428 2.098 4.980 1.00 0.00 O ATOM 0 H GLY A 39 -2.482 4.164 3.113 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -5.113 4.354 4.561 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -5.022 3.976 2.853 1.00 0.00 H new ATOM 592 N ARG A 40 -4.936 1.531 3.488 1.00 0.00 N ATOM 593 CA ARG A 40 -4.740 0.082 3.774 1.00 0.00 C ATOM 594 C ARG A 40 -4.425 -0.655 2.471 1.00 0.00 C ATOM 595 O ARG A 40 -4.443 -0.079 1.401 1.00 0.00 O ATOM 596 CB ARG A 40 -6.018 -0.495 4.388 1.00 0.00 C ATOM 597 CG ARG A 40 -5.650 -1.540 5.442 1.00 0.00 C ATOM 598 CD ARG A 40 -6.876 -1.855 6.302 1.00 0.00 C ATOM 599 NE ARG A 40 -6.441 -2.532 7.556 1.00 0.00 N ATOM 600 CZ ARG A 40 -6.435 -3.835 7.627 1.00 0.00 C ATOM 601 NH1 ARG A 40 -7.551 -4.482 7.830 1.00 0.00 N ATOM 602 NH2 ARG A 40 -5.314 -4.492 7.494 1.00 0.00 N ATOM 0 H ARG A 40 -5.631 1.742 2.772 1.00 0.00 H new ATOM 0 HA ARG A 40 -3.913 -0.042 4.473 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -6.608 0.302 4.841 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -6.635 -0.947 3.612 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -5.289 -2.448 4.958 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -4.839 -1.169 6.069 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -7.413 -0.937 6.539 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -7.566 -2.494 5.751 1.00 0.00 H new ATOM 0 HE ARG A 40 -6.148 -1.977 8.360 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -8.427 -3.969 7.933 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -7.547 -5.500 7.886 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -4.442 -3.987 7.335 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -5.310 -5.510 7.550 1.00 0.00 H new ATOM 616 N CYS A 41 -4.134 -1.924 2.551 1.00 0.00 N ATOM 617 CA CYS A 41 -3.821 -2.694 1.315 1.00 0.00 C ATOM 618 C CYS A 41 -4.663 -3.969 1.280 1.00 0.00 C ATOM 619 O CYS A 41 -4.787 -4.671 2.266 1.00 0.00 O ATOM 620 CB CYS A 41 -2.335 -3.064 1.310 1.00 0.00 C ATOM 621 SG CYS A 41 -1.722 -3.061 -0.395 1.00 0.00 S ATOM 0 H CYS A 41 -4.099 -2.460 3.418 1.00 0.00 H new ATOM 0 HA CYS A 41 -4.049 -2.085 0.440 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -1.770 -2.353 1.913 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -2.192 -4.047 1.758 1.00 0.00 H new ATOM 626 N GLN A 42 -5.244 -4.278 0.153 1.00 0.00 N ATOM 627 CA GLN A 42 -6.077 -5.509 0.057 1.00 0.00 C ATOM 628 C GLN A 42 -6.012 -6.058 -1.369 1.00 0.00 C ATOM 629 O GLN A 42 -5.314 -5.534 -2.215 1.00 0.00 O ATOM 630 CB GLN A 42 -7.528 -5.175 0.410 1.00 0.00 C ATOM 631 CG GLN A 42 -7.659 -4.998 1.923 1.00 0.00 C ATOM 632 CD GLN A 42 -9.020 -4.375 2.247 1.00 0.00 C ATOM 633 OE1 GLN A 42 -9.707 -4.824 3.144 1.00 0.00 O ATOM 634 NE2 GLN A 42 -9.440 -3.354 1.551 1.00 0.00 N ATOM 0 H GLN A 42 -5.178 -3.731 -0.705 1.00 0.00 H new ATOM 0 HA GLN A 42 -5.699 -6.258 0.753 1.00 0.00 H new ATOM 0 HB2 GLN A 42 -7.837 -4.263 -0.101 1.00 0.00 H new ATOM 0 HB3 GLN A 42 -8.189 -5.972 0.068 1.00 0.00 H new ATOM 0 HG2 GLN A 42 -7.560 -5.962 2.423 1.00 0.00 H new ATOM 0 HG3 GLN A 42 -6.857 -4.361 2.296 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -8.863 -2.978 0.799 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -10.345 -2.932 1.759 1.00 0.00 H new ATOM 643 N ARG A 43 -6.734 -7.109 -1.643 1.00 0.00 N ATOM 644 CA ARG A 43 -6.713 -7.691 -3.014 1.00 0.00 C ATOM 645 C ARG A 43 -7.774 -7.007 -3.877 1.00 0.00 C ATOM 646 O ARG A 43 -8.435 -7.635 -4.681 1.00 0.00 O ATOM 647 CB ARG A 43 -7.008 -9.191 -2.933 1.00 0.00 C ATOM 648 CG ARG A 43 -5.844 -9.974 -3.544 1.00 0.00 C ATOM 649 CD ARG A 43 -6.015 -10.039 -5.064 1.00 0.00 C ATOM 650 NE ARG A 43 -6.147 -11.460 -5.488 1.00 0.00 N ATOM 651 CZ ARG A 43 -7.329 -11.967 -5.713 1.00 0.00 C ATOM 652 NH1 ARG A 43 -8.228 -11.269 -6.353 1.00 0.00 N ATOM 653 NH2 ARG A 43 -7.613 -13.170 -5.295 1.00 0.00 N ATOM 0 H ARG A 43 -7.338 -7.590 -0.976 1.00 0.00 H new ATOM 0 HA ARG A 43 -5.731 -7.536 -3.460 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -7.155 -9.488 -1.895 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -7.932 -9.420 -3.463 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -4.898 -9.494 -3.294 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -5.811 -10.981 -3.128 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -6.897 -9.475 -5.366 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -5.159 -9.579 -5.557 1.00 0.00 H new ATOM 0 HE ARG A 43 -5.314 -12.037 -5.603 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -8.007 -10.328 -6.677 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -9.151 -11.665 -6.529 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -6.912 -13.714 -4.793 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -8.536 -13.566 -5.471 1.00 0.00 H new ATOM 667 N TYR A 44 -7.942 -5.724 -3.718 1.00 0.00 N ATOM 668 CA TYR A 44 -8.959 -4.995 -4.530 1.00 0.00 C ATOM 669 C TYR A 44 -9.065 -3.551 -4.038 1.00 0.00 C ATOM 670 O TYR A 44 -8.239 -3.160 -3.229 1.00 0.00 O ATOM 671 CB TYR A 44 -10.319 -5.686 -4.386 1.00 0.00 C ATOM 672 CG TYR A 44 -10.649 -5.852 -2.922 1.00 0.00 C ATOM 673 CD1 TYR A 44 -10.240 -7.003 -2.239 1.00 0.00 C ATOM 674 CD2 TYR A 44 -11.361 -4.852 -2.248 1.00 0.00 C ATOM 675 CE1 TYR A 44 -10.546 -7.157 -0.882 1.00 0.00 C ATOM 676 CE2 TYR A 44 -11.666 -5.006 -0.891 1.00 0.00 C ATOM 677 CZ TYR A 44 -11.259 -6.158 -0.207 1.00 0.00 C ATOM 678 OH TYR A 44 -11.559 -6.309 1.132 1.00 0.00 O ATOM 679 OXT TYR A 44 -9.969 -2.862 -4.476 1.00 0.00 O ATOM 0 H TYR A 44 -7.419 -5.147 -3.060 1.00 0.00 H new ATOM 0 HA TYR A 44 -8.659 -5.000 -5.578 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -11.092 -5.097 -4.879 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -10.298 -6.659 -4.877 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -9.688 -7.772 -2.759 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -11.674 -3.963 -2.775 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -10.232 -8.046 -0.355 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -12.216 -4.236 -0.371 1.00 0.00 H new ATOM 0 HH TYR A 44 -12.056 -5.525 1.446 1.00 0.00 H new TER 689 TYR A 44