USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 281 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 Single : A 1 ASP N :NH3+ 167:sc= -0.154 (180deg=-0.422) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot -88:sc= 1.07 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= -0.179 K(o=-0.18,f=-1.7!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HE2:sc= -2.69! C(o=-2.7!,f=-4.9!) USER MOD Single : A 21 GLN : amide:sc= -1.26 K(o=-1.3,f=-4.4!) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 HIS : no HD1:sc= -0.268 X(o=-0.27,f=-0.0021) USER MOD Single : A 25 LYS NZ :NH3+ 177:sc= -1.25 (180deg=-1.27) USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -18.824 -21.649 10.787 1.00 0.00 N ATOM 2 CA ASP A 1 -17.509 -21.351 10.246 1.00 0.00 C ATOM 3 C ASP A 1 -17.664 -20.668 8.886 1.00 0.00 C ATOM 4 O ASP A 1 -16.709 -20.589 8.114 1.00 0.00 O ATOM 5 CB ASP A 1 -16.694 -22.629 10.042 1.00 0.00 C ATOM 6 CG ASP A 1 -15.636 -22.900 11.115 1.00 0.00 C ATOM 7 OD1 ASP A 1 -15.901 -23.585 12.114 1.00 0.00 O ATOM 8 OD2 ASP A 1 -14.483 -22.368 10.890 1.00 0.00 O ATOM 0 H1 ASP A 1 -18.729 -22.300 11.592 1.00 0.00 H new ATOM 0 H2 ASP A 1 -19.276 -20.768 11.106 1.00 0.00 H new ATOM 0 H3 ASP A 1 -19.410 -22.092 10.051 1.00 0.00 H new ATOM 0 HA ASP A 1 -16.993 -20.703 10.955 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -17.378 -23.477 10.006 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -16.200 -22.576 9.072 1.00 0.00 H new ATOM 14 N ALA A 2 -18.874 -20.190 8.634 1.00 0.00 N ATOM 15 CA ALA A 2 -19.167 -19.517 7.380 1.00 0.00 C ATOM 16 C ALA A 2 -18.552 -18.116 7.404 1.00 0.00 C ATOM 17 O ALA A 2 -18.412 -17.477 6.361 1.00 0.00 O ATOM 18 CB ALA A 2 -20.680 -19.486 7.158 1.00 0.00 C ATOM 0 H ALA A 2 -19.663 -20.256 9.277 1.00 0.00 H new ATOM 0 HA ALA A 2 -18.726 -20.057 6.542 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -20.899 -18.981 6.217 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -21.063 -20.506 7.121 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -21.157 -18.949 7.978 1.00 0.00 H new ATOM 24 N ASP A 3 -18.202 -17.678 8.604 1.00 0.00 N ATOM 25 CA ASP A 3 -17.606 -16.364 8.777 1.00 0.00 C ATOM 26 C ASP A 3 -16.201 -16.363 8.172 1.00 0.00 C ATOM 27 O ASP A 3 -15.621 -15.302 7.942 1.00 0.00 O ATOM 28 CB ASP A 3 -17.482 -16.006 10.260 1.00 0.00 C ATOM 29 CG ASP A 3 -18.735 -15.387 10.882 1.00 0.00 C ATOM 30 OD1 ASP A 3 -19.504 -14.684 10.207 1.00 0.00 O ATOM 31 OD2 ASP A 3 -18.912 -15.652 12.131 1.00 0.00 O ATOM 0 H ASP A 3 -18.320 -18.210 9.466 1.00 0.00 H new ATOM 0 HA ASP A 3 -18.248 -15.635 8.282 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -17.226 -16.908 10.816 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -16.652 -15.310 10.382 1.00 0.00 H new ATOM 37 N SER A 4 -15.694 -17.562 7.929 1.00 0.00 N ATOM 38 CA SER A 4 -14.368 -17.713 7.354 1.00 0.00 C ATOM 39 C SER A 4 -14.291 -16.975 6.016 1.00 0.00 C ATOM 40 O SER A 4 -13.201 -16.701 5.517 1.00 0.00 O ATOM 41 CB SER A 4 -14.013 -19.189 7.167 1.00 0.00 C ATOM 42 OG SER A 4 -13.462 -19.760 8.351 1.00 0.00 O ATOM 0 H SER A 4 -16.178 -18.439 8.120 1.00 0.00 H new ATOM 0 HA SER A 4 -13.645 -17.278 8.044 1.00 0.00 H new ATOM 0 HB2 SER A 4 -14.906 -19.743 6.879 1.00 0.00 H new ATOM 0 HB3 SER A 4 -13.299 -19.289 6.350 1.00 0.00 H new ATOM 0 HG SER A 4 -13.250 -20.703 8.191 1.00 0.00 H new ATOM 48 N SER A 5 -15.462 -16.675 5.473 1.00 0.00 N ATOM 49 CA SER A 5 -15.540 -15.974 4.203 1.00 0.00 C ATOM 50 C SER A 5 -15.019 -14.544 4.361 1.00 0.00 C ATOM 51 O SER A 5 -14.787 -13.852 3.372 1.00 0.00 O ATOM 52 CB SER A 5 -16.975 -15.960 3.670 1.00 0.00 C ATOM 53 OG SER A 5 -17.931 -15.798 4.713 1.00 0.00 O ATOM 0 H SER A 5 -16.364 -16.905 5.890 1.00 0.00 H new ATOM 0 HA SER A 5 -14.917 -16.503 3.481 1.00 0.00 H new ATOM 0 HB2 SER A 5 -17.086 -15.151 2.948 1.00 0.00 H new ATOM 0 HB3 SER A 5 -17.173 -16.891 3.138 1.00 0.00 H new ATOM 0 HG SER A 5 -18.170 -16.676 5.077 1.00 0.00 H new ATOM 59 N ILE A 6 -14.851 -14.145 5.614 1.00 0.00 N ATOM 60 CA ILE A 6 -14.361 -12.811 5.914 1.00 0.00 C ATOM 61 C ILE A 6 -12.863 -12.742 5.612 1.00 0.00 C ATOM 62 O ILE A 6 -12.296 -11.654 5.510 1.00 0.00 O ATOM 63 CB ILE A 6 -14.717 -12.419 7.349 1.00 0.00 C ATOM 64 CG1 ILE A 6 -15.081 -10.935 7.439 1.00 0.00 C ATOM 65 CG2 ILE A 6 -13.592 -12.793 8.315 1.00 0.00 C ATOM 66 CD1 ILE A 6 -16.458 -10.669 6.827 1.00 0.00 C ATOM 0 H ILE A 6 -15.046 -14.722 6.432 1.00 0.00 H new ATOM 0 HA ILE A 6 -14.850 -12.074 5.276 1.00 0.00 H new ATOM 0 HB ILE A 6 -15.599 -12.985 7.648 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -15.076 -10.618 8.482 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -14.328 -10.340 6.921 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -13.871 -12.503 9.328 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -13.424 -13.869 8.279 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -12.678 -12.273 8.028 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -16.692 -9.607 6.904 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -16.453 -10.964 5.778 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -17.212 -11.246 7.362 1.00 0.00 H new ATOM 78 N GLU A 7 -12.265 -13.916 5.476 1.00 0.00 N ATOM 79 CA GLU A 7 -10.843 -14.003 5.188 1.00 0.00 C ATOM 80 C GLU A 7 -10.573 -13.620 3.731 1.00 0.00 C ATOM 81 O GLU A 7 -9.425 -13.406 3.345 1.00 0.00 O ATOM 82 CB GLU A 7 -10.305 -15.401 5.497 1.00 0.00 C ATOM 83 CG GLU A 7 -10.602 -16.369 4.350 1.00 0.00 C ATOM 84 CD GLU A 7 -10.429 -17.821 4.799 1.00 0.00 C ATOM 85 OE1 GLU A 7 -11.424 -18.551 4.932 1.00 0.00 O ATOM 86 OE2 GLU A 7 -9.210 -18.184 5.011 1.00 0.00 O ATOM 0 H GLU A 7 -12.739 -14.815 5.560 1.00 0.00 H new ATOM 0 HA GLU A 7 -10.317 -13.298 5.832 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -9.229 -15.351 5.666 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -10.756 -15.773 6.417 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -11.620 -16.214 3.993 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -9.936 -16.162 3.513 1.00 0.00 H new ATOM 94 N LYS A 8 -11.650 -13.548 2.962 1.00 0.00 N ATOM 95 CA LYS A 8 -11.543 -13.196 1.557 1.00 0.00 C ATOM 96 C LYS A 8 -11.213 -11.707 1.432 1.00 0.00 C ATOM 97 O LYS A 8 -10.822 -11.242 0.362 1.00 0.00 O ATOM 98 CB LYS A 8 -12.808 -13.611 0.803 1.00 0.00 C ATOM 99 CG LYS A 8 -12.481 -14.609 -0.309 1.00 0.00 C ATOM 100 CD LYS A 8 -11.921 -13.894 -1.541 1.00 0.00 C ATOM 101 CE LYS A 8 -12.162 -14.717 -2.809 1.00 0.00 C ATOM 102 NZ LYS A 8 -11.734 -13.960 -4.006 1.00 0.00 N ATOM 0 H LYS A 8 -12.600 -13.727 3.286 1.00 0.00 H new ATOM 0 HA LYS A 8 -10.726 -13.744 1.088 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -13.520 -14.056 1.498 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -13.287 -12.730 0.376 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -11.756 -15.338 0.053 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -13.380 -15.162 -0.582 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -12.391 -12.916 -1.643 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -10.852 -13.722 -1.412 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -11.613 -15.657 -2.750 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -13.219 -14.970 -2.890 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -11.904 -14.532 -4.858 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -12.276 -13.075 -4.069 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -10.720 -13.740 -3.934 1.00 0.00 H new ATOM 115 N GLN A 9 -11.384 -11.001 2.540 1.00 0.00 N ATOM 116 CA GLN A 9 -11.110 -9.574 2.568 1.00 0.00 C ATOM 117 C GLN A 9 -9.609 -9.319 2.415 1.00 0.00 C ATOM 118 O GLN A 9 -9.182 -8.176 2.262 1.00 0.00 O ATOM 119 CB GLN A 9 -11.647 -8.938 3.851 1.00 0.00 C ATOM 120 CG GLN A 9 -12.524 -7.725 3.537 1.00 0.00 C ATOM 121 CD GLN A 9 -13.914 -8.162 3.069 1.00 0.00 C ATOM 122 OE1 GLN A 9 -14.164 -8.373 1.893 1.00 0.00 O ATOM 123 NE2 GLN A 9 -14.802 -8.284 4.051 1.00 0.00 N ATOM 0 H GLN A 9 -11.709 -11.390 3.425 1.00 0.00 H new ATOM 0 HA GLN A 9 -11.625 -9.108 1.728 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -12.225 -9.673 4.411 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -10.815 -8.635 4.486 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -12.615 -7.098 4.424 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -12.050 -7.119 2.765 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -14.527 -8.092 5.014 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -15.758 -8.570 3.841 1.00 0.00 H new ATOM 132 N VAL A 10 -8.849 -10.403 2.463 1.00 0.00 N ATOM 133 CA VAL A 10 -7.405 -10.312 2.332 1.00 0.00 C ATOM 134 C VAL A 10 -7.059 -9.674 0.986 1.00 0.00 C ATOM 135 O VAL A 10 -5.985 -9.093 0.828 1.00 0.00 O ATOM 136 CB VAL A 10 -6.774 -11.692 2.519 1.00 0.00 C ATOM 137 CG1 VAL A 10 -6.888 -12.157 3.972 1.00 0.00 C ATOM 138 CG2 VAL A 10 -7.398 -12.715 1.567 1.00 0.00 C ATOM 0 H VAL A 10 -9.206 -11.350 2.591 1.00 0.00 H new ATOM 0 HA VAL A 10 -6.991 -9.672 3.111 1.00 0.00 H new ATOM 0 HB VAL A 10 -5.715 -11.609 2.276 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -6.431 -13.141 4.076 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -6.375 -11.448 4.622 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -7.939 -12.213 4.255 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -6.931 -13.688 1.721 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -8.467 -12.791 1.764 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -7.241 -12.396 0.537 1.00 0.00 H new ATOM 148 N ALA A 11 -7.987 -9.801 0.050 1.00 0.00 N ATOM 149 CA ALA A 11 -7.794 -9.244 -1.278 1.00 0.00 C ATOM 150 C ALA A 11 -7.977 -7.726 -1.221 1.00 0.00 C ATOM 151 O ALA A 11 -7.399 -6.997 -2.025 1.00 0.00 O ATOM 152 CB ALA A 11 -8.761 -9.912 -2.258 1.00 0.00 C ATOM 0 H ALA A 11 -8.876 -10.282 0.185 1.00 0.00 H new ATOM 0 HA ALA A 11 -6.783 -9.441 -1.633 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -8.616 -9.494 -3.254 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -8.570 -10.985 -2.283 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -9.787 -9.734 -1.935 1.00 0.00 H new ATOM 158 N LEU A 12 -8.785 -7.295 -0.263 1.00 0.00 N ATOM 159 CA LEU A 12 -9.051 -5.877 -0.091 1.00 0.00 C ATOM 160 C LEU A 12 -7.837 -5.210 0.557 1.00 0.00 C ATOM 161 O LEU A 12 -7.679 -3.992 0.480 1.00 0.00 O ATOM 162 CB LEU A 12 -10.355 -5.668 0.683 1.00 0.00 C ATOM 163 CG LEU A 12 -11.561 -5.215 -0.142 1.00 0.00 C ATOM 164 CD1 LEU A 12 -12.579 -6.348 -0.291 1.00 0.00 C ATOM 165 CD2 LEU A 12 -12.189 -3.954 0.452 1.00 0.00 C ATOM 0 H LEU A 12 -9.264 -7.903 0.402 1.00 0.00 H new ATOM 0 HA LEU A 12 -9.200 -5.396 -1.058 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -10.612 -6.603 1.182 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -10.176 -4.929 1.464 1.00 0.00 H new ATOM 0 HG LEU A 12 -11.214 -4.960 -1.143 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -13.427 -6.000 -0.881 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -12.110 -7.195 -0.793 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -12.926 -6.657 0.695 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -13.044 -3.653 -0.154 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -12.519 -4.157 1.471 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -11.452 -3.151 0.463 1.00 0.00 H new ATOM 177 N LEU A 13 -7.009 -6.035 1.180 1.00 0.00 N ATOM 178 CA LEU A 13 -5.814 -5.540 1.840 1.00 0.00 C ATOM 179 C LEU A 13 -4.763 -5.189 0.786 1.00 0.00 C ATOM 180 O LEU A 13 -3.920 -4.320 1.009 1.00 0.00 O ATOM 181 CB LEU A 13 -5.325 -6.543 2.887 1.00 0.00 C ATOM 182 CG LEU A 13 -4.505 -5.963 4.041 1.00 0.00 C ATOM 183 CD1 LEU A 13 -4.954 -6.549 5.382 1.00 0.00 C ATOM 184 CD2 LEU A 13 -3.007 -6.159 3.802 1.00 0.00 C ATOM 0 H LEU A 13 -7.143 -7.044 1.242 1.00 0.00 H new ATOM 0 HA LEU A 13 -6.034 -4.624 2.389 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -6.193 -7.054 3.305 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.722 -7.299 2.383 1.00 0.00 H new ATOM 0 HG LEU A 13 -4.686 -4.889 4.083 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -4.355 -6.120 6.185 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -6.005 -6.314 5.548 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.822 -7.631 5.369 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -2.447 -5.738 4.637 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.788 -7.224 3.719 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -2.717 -5.656 2.880 1.00 0.00 H new ATOM 196 N LYS A 14 -4.846 -5.881 -0.341 1.00 0.00 N ATOM 197 CA LYS A 14 -3.912 -5.654 -1.430 1.00 0.00 C ATOM 198 C LYS A 14 -4.271 -4.346 -2.139 1.00 0.00 C ATOM 199 O LYS A 14 -3.415 -3.717 -2.759 1.00 0.00 O ATOM 200 CB LYS A 14 -3.871 -6.866 -2.362 1.00 0.00 C ATOM 201 CG LYS A 14 -4.788 -6.662 -3.569 1.00 0.00 C ATOM 202 CD LYS A 14 -4.141 -5.735 -4.600 1.00 0.00 C ATOM 203 CE LYS A 14 -4.012 -6.428 -5.957 1.00 0.00 C ATOM 204 NZ LYS A 14 -3.185 -5.616 -6.877 1.00 0.00 N ATOM 0 H LYS A 14 -5.547 -6.600 -0.523 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.898 -5.542 -1.045 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.849 -7.033 -2.702 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.176 -7.759 -1.816 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.009 -7.625 -4.029 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.738 -6.240 -3.241 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.739 -4.830 -4.706 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.156 -5.427 -4.250 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.563 -7.413 -5.828 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -5.001 -6.583 -6.388 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.108 -6.101 -7.794 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.629 -4.686 -7.014 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.236 -5.490 -6.471 1.00 0.00 H new ATOM 217 N ALA A 15 -5.538 -3.976 -2.023 1.00 0.00 N ATOM 218 CA ALA A 15 -6.021 -2.755 -2.645 1.00 0.00 C ATOM 219 C ALA A 15 -5.502 -1.549 -1.860 1.00 0.00 C ATOM 220 O ALA A 15 -5.390 -0.450 -2.405 1.00 0.00 O ATOM 221 CB ALA A 15 -7.548 -2.788 -2.719 1.00 0.00 C ATOM 0 H ALA A 15 -6.245 -4.500 -1.507 1.00 0.00 H new ATOM 0 HA ALA A 15 -5.647 -2.671 -3.666 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -7.910 -1.872 -3.186 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -7.865 -3.646 -3.311 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -7.959 -2.869 -1.713 1.00 0.00 H new ATOM 227 N LEU A 16 -5.198 -1.793 -0.594 1.00 0.00 N ATOM 228 CA LEU A 16 -4.692 -0.740 0.270 1.00 0.00 C ATOM 229 C LEU A 16 -3.233 -0.450 -0.084 1.00 0.00 C ATOM 230 O LEU A 16 -2.741 0.654 0.146 1.00 0.00 O ATOM 231 CB LEU A 16 -4.906 -1.106 1.741 1.00 0.00 C ATOM 232 CG LEU A 16 -6.357 -1.336 2.172 1.00 0.00 C ATOM 233 CD1 LEU A 16 -6.421 -2.053 3.521 1.00 0.00 C ATOM 234 CD2 LEU A 16 -7.140 -0.021 2.182 1.00 0.00 C ATOM 0 H LEU A 16 -5.292 -2.704 -0.146 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.248 0.184 0.109 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.336 -2.010 1.956 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -4.487 -0.311 2.357 1.00 0.00 H new ATOM 0 HG LEU A 16 -6.833 -1.988 1.439 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -7.463 -2.204 3.804 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -5.922 -3.019 3.444 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.923 -1.448 4.279 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -8.168 -0.212 2.492 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -6.674 0.675 2.880 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -7.137 0.412 1.182 1.00 0.00 H new ATOM 246 N TYR A 17 -2.581 -1.461 -0.641 1.00 0.00 N ATOM 247 CA TYR A 17 -1.187 -1.328 -1.030 1.00 0.00 C ATOM 248 C TYR A 17 -1.052 -0.497 -2.309 1.00 0.00 C ATOM 249 O TYR A 17 0.010 0.061 -2.581 1.00 0.00 O ATOM 250 CB TYR A 17 -0.689 -2.748 -1.305 1.00 0.00 C ATOM 251 CG TYR A 17 0.641 -3.083 -0.627 1.00 0.00 C ATOM 252 CD1 TYR A 17 1.830 -2.693 -1.209 1.00 0.00 C ATOM 253 CD2 TYR A 17 0.651 -3.775 0.567 1.00 0.00 C ATOM 254 CE1 TYR A 17 3.081 -3.008 -0.570 1.00 0.00 C ATOM 255 CE2 TYR A 17 1.903 -4.089 1.207 1.00 0.00 C ATOM 256 CZ TYR A 17 3.056 -3.691 0.606 1.00 0.00 C ATOM 257 OH TYR A 17 4.238 -3.989 1.209 1.00 0.00 O ATOM 0 H TYR A 17 -2.992 -2.375 -0.832 1.00 0.00 H new ATOM 0 HA TYR A 17 -0.616 -0.828 -0.247 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -1.445 -3.458 -0.970 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -0.580 -2.882 -2.381 1.00 0.00 H new ATOM 0 HD1 TYR A 17 1.822 -2.152 -2.144 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -0.280 -4.081 1.022 1.00 0.00 H new ATOM 0 HE1 TYR A 17 4.019 -2.709 -1.015 1.00 0.00 H new ATOM 0 HE2 TYR A 17 1.925 -4.628 2.143 1.00 0.00 H new ATOM 0 HH TYR A 17 4.067 -4.478 2.041 1.00 0.00 H new ATOM 267 N GLY A 18 -2.144 -0.440 -3.057 1.00 0.00 N ATOM 268 CA GLY A 18 -2.160 0.314 -4.300 1.00 0.00 C ATOM 269 C GLY A 18 -2.038 1.815 -4.032 1.00 0.00 C ATOM 270 O GLY A 18 -1.713 2.586 -4.934 1.00 0.00 O ATOM 0 H GLY A 18 -3.023 -0.903 -2.827 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -1.339 -0.013 -4.938 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.085 0.111 -4.841 1.00 0.00 H new ATOM 274 N HIS A 19 -2.304 2.186 -2.788 1.00 0.00 N ATOM 275 CA HIS A 19 -2.229 3.581 -2.390 1.00 0.00 C ATOM 276 C HIS A 19 -0.767 3.970 -2.161 1.00 0.00 C ATOM 277 O HIS A 19 -0.431 5.154 -2.145 1.00 0.00 O ATOM 278 CB HIS A 19 -3.111 3.847 -1.169 1.00 0.00 C ATOM 279 CG HIS A 19 -2.360 3.866 0.141 1.00 0.00 C ATOM 280 ND1 HIS A 19 -2.581 2.940 1.146 1.00 0.00 N ATOM 281 CD2 HIS A 19 -1.387 4.705 0.597 1.00 0.00 C ATOM 282 CE1 HIS A 19 -1.773 3.221 2.158 1.00 0.00 C ATOM 283 NE2 HIS A 19 -1.034 4.315 1.816 1.00 0.00 N ATOM 0 H HIS A 19 -2.572 1.544 -2.042 1.00 0.00 H new ATOM 0 HA HIS A 19 -2.617 4.212 -3.189 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -3.616 4.804 -1.300 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -3.886 3.082 -1.120 1.00 0.00 H new ATOM 0 HD1 HIS A 19 -3.252 2.172 1.113 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -0.973 5.545 0.058 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -1.711 2.679 3.090 1.00 0.00 H new ATOM 291 N GLY A 20 0.063 2.952 -1.989 1.00 0.00 N ATOM 292 CA GLY A 20 1.481 3.173 -1.761 1.00 0.00 C ATOM 293 C GLY A 20 2.223 3.383 -3.083 1.00 0.00 C ATOM 294 O GLY A 20 3.362 3.848 -3.094 1.00 0.00 O ATOM 0 H GLY A 20 -0.219 1.972 -2.003 1.00 0.00 H new ATOM 0 HA2 GLY A 20 1.619 4.044 -1.120 1.00 0.00 H new ATOM 0 HA3 GLY A 20 1.906 2.319 -1.233 1.00 0.00 H new ATOM 298 N GLN A 21 1.546 3.031 -4.167 1.00 0.00 N ATOM 299 CA GLN A 21 2.126 3.176 -5.491 1.00 0.00 C ATOM 300 C GLN A 21 2.186 4.652 -5.886 1.00 0.00 C ATOM 301 O GLN A 21 2.944 5.029 -6.779 1.00 0.00 O ATOM 302 CB GLN A 21 1.343 2.363 -6.524 1.00 0.00 C ATOM 303 CG GLN A 21 2.119 1.112 -6.941 1.00 0.00 C ATOM 304 CD GLN A 21 1.879 -0.035 -5.957 1.00 0.00 C ATOM 305 OE1 GLN A 21 0.803 -0.198 -5.404 1.00 0.00 O ATOM 306 NE2 GLN A 21 2.936 -0.819 -5.770 1.00 0.00 N ATOM 0 H GLN A 21 0.602 2.646 -4.155 1.00 0.00 H new ATOM 0 HA GLN A 21 3.144 2.786 -5.465 1.00 0.00 H new ATOM 0 HB2 GLN A 21 0.377 2.075 -6.109 1.00 0.00 H new ATOM 0 HB3 GLN A 21 1.142 2.979 -7.400 1.00 0.00 H new ATOM 0 HG2 GLN A 21 1.814 0.807 -7.942 1.00 0.00 H new ATOM 0 HG3 GLN A 21 3.184 1.339 -6.988 1.00 0.00 H new ATOM 0 HE21 GLN A 21 3.807 -0.627 -6.264 1.00 0.00 H new ATOM 0 HE22 GLN A 21 2.876 -1.613 -5.132 1.00 0.00 H new ATOM 315 N ILE A 22 1.378 5.448 -5.203 1.00 0.00 N ATOM 316 CA ILE A 22 1.330 6.875 -5.471 1.00 0.00 C ATOM 317 C ILE A 22 2.505 7.562 -4.771 1.00 0.00 C ATOM 318 O ILE A 22 2.844 8.700 -5.092 1.00 0.00 O ATOM 319 CB ILE A 22 -0.035 7.448 -5.084 1.00 0.00 C ATOM 320 CG1 ILE A 22 -0.183 7.532 -3.563 1.00 0.00 C ATOM 321 CG2 ILE A 22 -1.169 6.646 -5.727 1.00 0.00 C ATOM 322 CD1 ILE A 22 -0.253 8.988 -3.099 1.00 0.00 C ATOM 0 H ILE A 22 0.751 5.132 -4.464 1.00 0.00 H new ATOM 0 HA ILE A 22 1.439 7.065 -6.539 1.00 0.00 H new ATOM 0 HB ILE A 22 -0.101 8.465 -5.471 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -1.084 7.004 -3.252 1.00 0.00 H new ATOM 0 HG13 ILE A 22 0.660 7.034 -3.084 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -2.128 7.074 -5.436 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -1.070 6.682 -6.812 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -1.117 5.610 -5.392 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -0.358 9.020 -2.015 1.00 0.00 H new ATOM 0 HD12 ILE A 22 0.660 9.507 -3.390 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -1.111 9.476 -3.561 1.00 0.00 H new ATOM 334 N SER A 23 3.095 6.841 -3.829 1.00 0.00 N ATOM 335 CA SER A 23 4.225 7.366 -3.082 1.00 0.00 C ATOM 336 C SER A 23 5.471 7.393 -3.969 1.00 0.00 C ATOM 337 O SER A 23 6.463 8.036 -3.631 1.00 0.00 O ATOM 338 CB SER A 23 4.486 6.535 -1.824 1.00 0.00 C ATOM 339 OG SER A 23 4.736 7.355 -0.686 1.00 0.00 O ATOM 0 H SER A 23 2.811 5.897 -3.566 1.00 0.00 H new ATOM 0 HA SER A 23 3.987 8.383 -2.770 1.00 0.00 H new ATOM 0 HB2 SER A 23 3.626 5.894 -1.628 1.00 0.00 H new ATOM 0 HB3 SER A 23 5.340 5.879 -1.993 1.00 0.00 H new ATOM 0 HG SER A 23 4.896 6.788 0.097 1.00 0.00 H new ATOM 345 N HIS A 24 5.379 6.686 -5.086 1.00 0.00 N ATOM 346 CA HIS A 24 6.488 6.621 -6.023 1.00 0.00 C ATOM 347 C HIS A 24 6.732 8.005 -6.626 1.00 0.00 C ATOM 348 O HIS A 24 7.768 8.243 -7.245 1.00 0.00 O ATOM 349 CB HIS A 24 6.239 5.547 -7.084 1.00 0.00 C ATOM 350 CG HIS A 24 6.349 4.133 -6.565 1.00 0.00 C ATOM 351 ND1 HIS A 24 7.154 3.177 -7.159 1.00 0.00 N ATOM 352 CD2 HIS A 24 5.749 3.525 -5.501 1.00 0.00 C ATOM 353 CE1 HIS A 24 7.035 2.047 -6.477 1.00 0.00 C ATOM 354 NE2 HIS A 24 6.164 2.265 -5.450 1.00 0.00 N ATOM 0 H HIS A 24 4.554 6.154 -5.363 1.00 0.00 H new ATOM 0 HA HIS A 24 7.397 6.327 -5.498 1.00 0.00 H new ATOM 0 HB2 HIS A 24 5.245 5.692 -7.506 1.00 0.00 H new ATOM 0 HB3 HIS A 24 6.953 5.681 -7.897 1.00 0.00 H new ATOM 0 HD2 HIS A 24 5.055 3.990 -4.817 1.00 0.00 H new ATOM 0 HE1 HIS A 24 7.539 1.117 -6.696 1.00 0.00 H new ATOM 0 HE2 HIS A 24 5.878 1.573 -4.757 1.00 0.00 H new ATOM 362 N LYS A 25 5.759 8.882 -6.424 1.00 0.00 N ATOM 363 CA LYS A 25 5.855 10.237 -6.941 1.00 0.00 C ATOM 364 C LYS A 25 6.859 11.029 -6.101 1.00 0.00 C ATOM 365 O LYS A 25 7.320 12.091 -6.517 1.00 0.00 O ATOM 366 CB LYS A 25 4.470 10.882 -7.013 1.00 0.00 C ATOM 367 CG LYS A 25 4.081 11.187 -8.461 1.00 0.00 C ATOM 368 CD LYS A 25 2.579 10.991 -8.679 1.00 0.00 C ATOM 369 CE LYS A 25 2.286 9.608 -9.264 1.00 0.00 C ATOM 370 NZ LYS A 25 2.000 8.639 -8.182 1.00 0.00 N ATOM 0 H LYS A 25 4.901 8.681 -5.910 1.00 0.00 H new ATOM 0 HA LYS A 25 6.231 10.229 -7.964 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.731 10.216 -6.567 1.00 0.00 H new ATOM 0 HB3 LYS A 25 4.463 11.803 -6.429 1.00 0.00 H new ATOM 0 HG2 LYS A 25 4.357 12.212 -8.707 1.00 0.00 H new ATOM 0 HG3 LYS A 25 4.638 10.537 -9.135 1.00 0.00 H new ATOM 0 HD2 LYS A 25 2.052 11.108 -7.732 1.00 0.00 H new ATOM 0 HD3 LYS A 25 2.202 11.762 -9.351 1.00 0.00 H new ATOM 0 HE2 LYS A 25 1.435 9.666 -9.943 1.00 0.00 H new ATOM 0 HE3 LYS A 25 3.139 9.266 -9.851 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 1.753 7.718 -8.597 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 2.841 8.533 -7.579 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 1.204 8.984 -7.608 1.00 0.00 H new ATOM 383 N ARG A 26 7.168 10.481 -4.935 1.00 0.00 N ATOM 384 CA ARG A 26 8.109 11.123 -4.033 1.00 0.00 C ATOM 385 C ARG A 26 9.520 11.089 -4.625 1.00 0.00 C ATOM 386 O ARG A 26 10.371 11.897 -4.257 1.00 0.00 O ATOM 387 CB ARG A 26 8.120 10.435 -2.667 1.00 0.00 C ATOM 388 CG ARG A 26 8.916 9.129 -2.717 1.00 0.00 C ATOM 389 CD ARG A 26 8.713 8.314 -1.440 1.00 0.00 C ATOM 390 NE ARG A 26 9.586 8.833 -0.363 1.00 0.00 N ATOM 391 CZ ARG A 26 10.867 8.451 -0.177 1.00 0.00 C ATOM 392 NH1 ARG A 26 11.437 7.541 -0.997 1.00 0.00 N ATOM 393 NH2 ARG A 26 11.555 8.980 0.817 1.00 0.00 N ATOM 0 H ARG A 26 6.784 9.600 -4.594 1.00 0.00 H new ATOM 0 HA ARG A 26 7.790 12.157 -3.903 1.00 0.00 H new ATOM 0 HB2 ARG A 26 8.556 11.102 -1.923 1.00 0.00 H new ATOM 0 HB3 ARG A 26 7.097 10.230 -2.351 1.00 0.00 H new ATOM 0 HG2 ARG A 26 8.604 8.542 -3.581 1.00 0.00 H new ATOM 0 HG3 ARG A 26 9.975 9.350 -2.847 1.00 0.00 H new ATOM 0 HD2 ARG A 26 7.669 8.364 -1.129 1.00 0.00 H new ATOM 0 HD3 ARG A 26 8.939 7.265 -1.629 1.00 0.00 H new ATOM 0 HE ARG A 26 9.195 9.523 0.279 1.00 0.00 H new ATOM 0 HH11 ARG A 26 10.899 7.137 -1.764 1.00 0.00 H new ATOM 0 HH12 ARG A 26 12.406 7.258 -0.850 1.00 0.00 H new ATOM 0 HH21 ARG A 26 11.118 9.667 1.431 1.00 0.00 H new ATOM 0 HH22 ARG A 26 12.524 8.702 0.971 1.00 0.00 H new ATOM 406 N HIS A 27 9.723 10.145 -5.532 1.00 0.00 N ATOM 407 CA HIS A 27 11.016 9.995 -6.179 1.00 0.00 C ATOM 408 C HIS A 27 11.410 11.312 -6.851 1.00 0.00 C ATOM 409 O HIS A 27 12.587 11.550 -7.115 1.00 0.00 O ATOM 410 CB HIS A 27 11.003 8.814 -7.152 1.00 0.00 C ATOM 411 CG HIS A 27 12.167 7.867 -6.983 1.00 0.00 C ATOM 412 ND1 HIS A 27 13.485 8.267 -7.123 1.00 0.00 N ATOM 413 CD2 HIS A 27 12.198 6.537 -6.686 1.00 0.00 C ATOM 414 CE1 HIS A 27 14.265 7.215 -6.917 1.00 0.00 C ATOM 415 NE2 HIS A 27 13.465 6.144 -6.646 1.00 0.00 N ATOM 0 H HIS A 27 9.014 9.476 -5.834 1.00 0.00 H new ATOM 0 HA HIS A 27 11.776 9.767 -5.432 1.00 0.00 H new ATOM 0 HB2 HIS A 27 10.074 8.259 -7.021 1.00 0.00 H new ATOM 0 HB3 HIS A 27 11.005 9.197 -8.172 1.00 0.00 H new ATOM 0 HD2 HIS A 27 11.337 5.909 -6.512 1.00 0.00 H new ATOM 0 HE1 HIS A 27 15.344 7.207 -6.957 1.00 0.00 H new ATOM 0 HE2 HIS A 27 13.787 5.197 -6.446 1.00 0.00 H new ATOM 423 N LYS A 28 10.403 12.133 -7.105 1.00 0.00 N ATOM 424 CA LYS A 28 10.629 13.421 -7.741 1.00 0.00 C ATOM 425 C LYS A 28 11.381 14.337 -6.774 1.00 0.00 C ATOM 426 O LYS A 28 12.068 15.264 -7.199 1.00 0.00 O ATOM 427 CB LYS A 28 9.309 14.009 -8.245 1.00 0.00 C ATOM 428 CG LYS A 28 9.381 14.311 -9.742 1.00 0.00 C ATOM 429 CD LYS A 28 8.577 15.567 -10.087 1.00 0.00 C ATOM 430 CE LYS A 28 9.226 16.334 -11.242 1.00 0.00 C ATOM 431 NZ LYS A 28 8.482 17.583 -11.517 1.00 0.00 N ATOM 0 H LYS A 28 9.428 11.932 -6.882 1.00 0.00 H new ATOM 0 HA LYS A 28 11.257 13.305 -8.624 1.00 0.00 H new ATOM 0 HB2 LYS A 28 8.497 13.309 -8.050 1.00 0.00 H new ATOM 0 HB3 LYS A 28 9.081 14.923 -7.696 1.00 0.00 H new ATOM 0 HG2 LYS A 28 10.421 14.447 -10.040 1.00 0.00 H new ATOM 0 HG3 LYS A 28 8.996 13.462 -10.307 1.00 0.00 H new ATOM 0 HD2 LYS A 28 7.559 15.288 -10.358 1.00 0.00 H new ATOM 0 HD3 LYS A 28 8.509 16.212 -9.211 1.00 0.00 H new ATOM 0 HE2 LYS A 28 10.262 16.567 -10.995 1.00 0.00 H new ATOM 0 HE3 LYS A 28 9.244 15.710 -12.136 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 8.935 18.091 -12.303 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 7.501 17.353 -11.773 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 8.486 18.184 -10.668 1.00 0.00 H new ATOM 444 N THR A 29 11.226 14.045 -5.490 1.00 0.00 N ATOM 445 CA THR A 29 11.882 14.831 -4.459 1.00 0.00 C ATOM 446 C THR A 29 13.373 14.494 -4.399 1.00 0.00 C ATOM 447 O THR A 29 14.182 15.313 -3.968 1.00 0.00 O ATOM 448 CB THR A 29 11.150 14.584 -3.139 1.00 0.00 C ATOM 449 OG1 THR A 29 11.606 15.631 -2.288 1.00 0.00 O ATOM 450 CG2 THR A 29 11.618 13.305 -2.440 1.00 0.00 C ATOM 0 H THR A 29 10.656 13.275 -5.141 1.00 0.00 H new ATOM 0 HA THR A 29 11.831 15.897 -4.682 1.00 0.00 H new ATOM 0 HB THR A 29 10.078 14.525 -3.325 1.00 0.00 H new ATOM 0 HG1 THR A 29 11.179 15.548 -1.410 1.00 0.00 H new ATOM 0 HG21 THR A 29 11.067 13.177 -1.508 1.00 0.00 H new ATOM 0 HG22 THR A 29 11.437 12.448 -3.089 1.00 0.00 H new ATOM 0 HG23 THR A 29 12.684 13.378 -2.224 1.00 0.00 H new ATOM 458 N ASP A 30 13.692 13.285 -4.839 1.00 0.00 N ATOM 459 CA ASP A 30 15.072 12.829 -4.841 1.00 0.00 C ATOM 460 C ASP A 30 15.827 13.509 -5.985 1.00 0.00 C ATOM 461 O ASP A 30 17.054 13.594 -5.958 1.00 0.00 O ATOM 462 CB ASP A 30 15.152 11.316 -5.054 1.00 0.00 C ATOM 463 CG ASP A 30 15.529 10.507 -3.812 1.00 0.00 C ATOM 464 OD1 ASP A 30 14.929 10.668 -2.739 1.00 0.00 O ATOM 465 OD2 ASP A 30 16.496 9.670 -3.979 1.00 0.00 O ATOM 0 H ASP A 30 13.018 12.608 -5.196 1.00 0.00 H new ATOM 0 HA ASP A 30 15.512 13.080 -3.876 1.00 0.00 H new ATOM 0 HB2 ASP A 30 14.187 10.964 -5.419 1.00 0.00 H new ATOM 0 HB3 ASP A 30 15.882 11.113 -5.837 1.00 0.00 H new ATOM 471 N SER A 31 15.063 13.975 -6.961 1.00 0.00 N ATOM 472 CA SER A 31 15.645 14.644 -8.112 1.00 0.00 C ATOM 473 C SER A 31 16.445 15.867 -7.657 1.00 0.00 C ATOM 474 O SER A 31 17.334 16.332 -8.370 1.00 0.00 O ATOM 475 CB SER A 31 14.564 15.060 -9.113 1.00 0.00 C ATOM 476 OG SER A 31 13.957 13.934 -9.741 1.00 0.00 O ATOM 0 H SER A 31 14.046 13.903 -6.979 1.00 0.00 H new ATOM 0 HA SER A 31 16.315 13.944 -8.612 1.00 0.00 H new ATOM 0 HB2 SER A 31 13.800 15.644 -8.600 1.00 0.00 H new ATOM 0 HB3 SER A 31 15.003 15.706 -9.873 1.00 0.00 H new ATOM 0 HG SER A 31 13.272 14.241 -10.371 1.00 0.00 H new ATOM 482 N PHE A 32 16.102 16.353 -6.473 1.00 0.00 N ATOM 483 CA PHE A 32 16.777 17.511 -5.915 1.00 0.00 C ATOM 484 C PHE A 32 18.199 17.158 -5.475 1.00 0.00 C ATOM 485 O PHE A 32 18.967 18.036 -5.085 1.00 0.00 O ATOM 486 CB PHE A 32 15.971 17.952 -4.691 1.00 0.00 C ATOM 487 CG PHE A 32 14.663 18.667 -5.031 1.00 0.00 C ATOM 488 CD1 PHE A 32 14.663 19.706 -5.908 1.00 0.00 C ATOM 489 CD2 PHE A 32 13.497 18.263 -4.458 1.00 0.00 C ATOM 490 CE1 PHE A 32 13.449 20.370 -6.224 1.00 0.00 C ATOM 491 CE2 PHE A 32 12.283 18.927 -4.774 1.00 0.00 C ATOM 492 CZ PHE A 32 12.284 19.966 -5.650 1.00 0.00 C ATOM 0 H PHE A 32 15.365 15.965 -5.885 1.00 0.00 H new ATOM 0 HA PHE A 32 16.843 18.300 -6.664 1.00 0.00 H new ATOM 0 HB2 PHE A 32 15.746 17.076 -4.082 1.00 0.00 H new ATOM 0 HB3 PHE A 32 16.587 18.614 -4.082 1.00 0.00 H new ATOM 0 HD1 PHE A 32 15.588 20.026 -6.365 1.00 0.00 H new ATOM 0 HD2 PHE A 32 13.495 17.437 -3.762 1.00 0.00 H new ATOM 0 HE1 PHE A 32 13.450 21.196 -6.920 1.00 0.00 H new ATOM 0 HE2 PHE A 32 11.358 18.606 -4.318 1.00 0.00 H new ATOM 0 HZ PHE A 32 11.360 20.471 -5.890 1.00 0.00 H new ATOM 502 N VAL A 33 18.506 15.872 -5.554 1.00 0.00 N ATOM 503 CA VAL A 33 19.823 15.392 -5.168 1.00 0.00 C ATOM 504 C VAL A 33 20.855 15.879 -6.185 1.00 0.00 C ATOM 505 O VAL A 33 22.053 15.891 -5.903 1.00 0.00 O ATOM 506 CB VAL A 33 19.801 13.869 -5.019 1.00 0.00 C ATOM 507 CG1 VAL A 33 19.671 13.187 -6.382 1.00 0.00 C ATOM 508 CG2 VAL A 33 21.043 13.374 -4.275 1.00 0.00 C ATOM 0 H VAL A 33 17.866 15.147 -5.879 1.00 0.00 H new ATOM 0 HA VAL A 33 20.109 15.796 -4.197 1.00 0.00 H new ATOM 0 HB VAL A 33 18.926 13.602 -4.426 1.00 0.00 H new ATOM 0 HG11 VAL A 33 19.658 12.105 -6.248 1.00 0.00 H new ATOM 0 HG12 VAL A 33 18.745 13.505 -6.861 1.00 0.00 H new ATOM 0 HG13 VAL A 33 20.518 13.464 -7.010 1.00 0.00 H new ATOM 0 HG21 VAL A 33 21.003 12.289 -4.182 1.00 0.00 H new ATOM 0 HG22 VAL A 33 21.937 13.658 -4.830 1.00 0.00 H new ATOM 0 HG23 VAL A 33 21.075 13.822 -3.282 1.00 0.00 H new ATOM 518 N GLY A 34 20.355 16.270 -7.348 1.00 0.00 N ATOM 519 CA GLY A 34 21.221 16.757 -8.409 1.00 0.00 C ATOM 520 C GLY A 34 21.873 18.085 -8.019 1.00 0.00 C ATOM 521 O GLY A 34 22.840 18.514 -8.647 1.00 0.00 O ATOM 0 H GLY A 34 19.362 16.260 -7.579 1.00 0.00 H new ATOM 0 HA2 GLY A 34 21.993 16.017 -8.621 1.00 0.00 H new ATOM 0 HA3 GLY A 34 20.643 16.886 -9.324 1.00 0.00 H new ATOM 525 N LEU A 35 21.319 18.698 -6.983 1.00 0.00 N ATOM 526 CA LEU A 35 21.835 19.968 -6.502 1.00 0.00 C ATOM 527 C LEU A 35 23.164 19.733 -5.781 1.00 0.00 C ATOM 528 O LEU A 35 23.960 20.657 -5.623 1.00 0.00 O ATOM 529 CB LEU A 35 20.788 20.681 -5.644 1.00 0.00 C ATOM 530 CG LEU A 35 20.877 22.209 -5.609 1.00 0.00 C ATOM 531 CD1 LEU A 35 19.850 22.839 -6.550 1.00 0.00 C ATOM 532 CD2 LEU A 35 20.741 22.733 -4.177 1.00 0.00 C ATOM 0 H LEU A 35 20.518 18.339 -6.464 1.00 0.00 H new ATOM 0 HA LEU A 35 22.039 20.638 -7.338 1.00 0.00 H new ATOM 0 HB2 LEU A 35 19.799 20.403 -6.007 1.00 0.00 H new ATOM 0 HB3 LEU A 35 20.869 20.309 -4.623 1.00 0.00 H new ATOM 0 HG LEU A 35 21.864 22.503 -5.967 1.00 0.00 H new ATOM 0 HD11 LEU A 35 19.934 23.925 -6.506 1.00 0.00 H new ATOM 0 HD12 LEU A 35 20.036 22.501 -7.570 1.00 0.00 H new ATOM 0 HD13 LEU A 35 18.847 22.540 -6.246 1.00 0.00 H new ATOM 0 HD21 LEU A 35 20.808 23.821 -4.180 1.00 0.00 H new ATOM 0 HD22 LEU A 35 19.777 22.430 -3.769 1.00 0.00 H new ATOM 0 HD23 LEU A 35 21.541 22.322 -3.562 1.00 0.00 H new ATOM 544 N MET A 36 23.363 18.492 -5.364 1.00 0.00 N ATOM 545 CA MET A 36 24.582 18.124 -4.664 1.00 0.00 C ATOM 546 C MET A 36 25.773 18.078 -5.623 1.00 0.00 C ATOM 547 O MET A 36 26.809 18.685 -5.359 1.00 0.00 O ATOM 548 CB MET A 36 24.400 16.752 -4.010 1.00 0.00 C ATOM 549 CG MET A 36 25.540 16.456 -3.033 1.00 0.00 C ATOM 550 SD MET A 36 26.571 15.148 -3.676 1.00 0.00 S ATOM 551 CE MET A 36 26.914 14.254 -2.169 1.00 0.00 C ATOM 0 H MET A 36 22.701 17.728 -5.497 1.00 0.00 H new ATOM 0 HA MET A 36 24.783 18.877 -3.902 1.00 0.00 H new ATOM 0 HB2 MET A 36 23.447 16.720 -3.483 1.00 0.00 H new ATOM 0 HB3 MET A 36 24.365 15.980 -4.779 1.00 0.00 H new ATOM 0 HG2 MET A 36 26.136 17.355 -2.873 1.00 0.00 H new ATOM 0 HG3 MET A 36 25.134 16.167 -2.064 1.00 0.00 H new ATOM 0 HE1 MET A 36 27.552 13.398 -2.391 1.00 0.00 H new ATOM 0 HE2 MET A 36 27.422 14.912 -1.463 1.00 0.00 H new ATOM 0 HE3 MET A 36 25.978 13.906 -1.732 1.00 0.00 H new TER 561 MET A 36