USER MOD reduce.3.24.130724 H: found=0, std=0, add=370, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 370 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 ARG N :NH3+ -152:sc= -0.514 (180deg=-2.09!) USER MOD Single : A 3 GLN : amide:sc= 0.598 K(o=0.6,f=-5.5!) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 167:sc= -0.0387 (180deg=-0.206) USER MOD Single : A 24 LYS NZ :NH3+ -137:sc= -0.0259 (180deg=-0.248) USER MOD Single : A 29 ASN : amide:sc= 0.00253 X(o=0.0025,f=0) USER MOD Single : A 31 CYS SG : rot 180:sc= 0.105 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -0.471 X(o=-0.47,f=-0.2) USER MOD Single : A 40 CYS SG : rot 36:sc= 0.00343 USER MOD Single : A 41 HIS : no HE2:sc= -4.3! K(o=-4.3!,f=-3.2) USER MOD Single : A 45 ASN : amide:sc= -1.19! K(o=-1.2!,f=-0.04) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 3.882 29.200 -6.784 1.00 0.00 N ATOM 2 CA ARG A 1 3.638 28.681 -5.417 1.00 0.00 C ATOM 3 C ARG A 1 4.827 27.855 -4.946 1.00 0.00 C ATOM 4 O ARG A 1 5.323 26.991 -5.672 1.00 0.00 O ATOM 5 CB ARG A 1 2.371 27.810 -5.355 1.00 0.00 C ATOM 6 CG ARG A 1 1.062 28.568 -5.542 1.00 0.00 C ATOM 7 CD ARG A 1 0.734 28.780 -7.010 1.00 0.00 C ATOM 8 NE ARG A 1 0.649 27.515 -7.736 1.00 0.00 N ATOM 9 CZ ARG A 1 0.525 27.421 -9.056 1.00 0.00 C ATOM 10 NH1 ARG A 1 0.494 28.516 -9.805 1.00 0.00 N ATOM 11 NH2 ARG A 1 0.443 26.229 -9.629 1.00 0.00 N ATOM 0 H1 ARG A 1 3.358 30.089 -6.917 1.00 0.00 H new ATOM 0 H2 ARG A 1 4.899 29.375 -6.912 1.00 0.00 H new ATOM 0 H3 ARG A 1 3.560 28.501 -7.483 1.00 0.00 H new ATOM 0 HA ARG A 1 3.499 29.544 -4.766 1.00 0.00 H new ATOM 0 HB2 ARG A 1 2.440 27.039 -6.122 1.00 0.00 H new ATOM 0 HB3 ARG A 1 2.345 27.300 -4.392 1.00 0.00 H new ATOM 0 HG2 ARG A 1 0.252 28.016 -5.065 1.00 0.00 H new ATOM 0 HG3 ARG A 1 1.127 29.534 -5.042 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -0.213 29.313 -7.097 1.00 0.00 H new ATOM 0 HD3 ARG A 1 1.498 29.410 -7.466 1.00 0.00 H new ATOM 0 HE ARG A 1 0.687 26.650 -7.196 1.00 0.00 H new ATOM 0 HH11 ARG A 1 0.565 29.435 -9.368 1.00 0.00 H new ATOM 0 HH12 ARG A 1 0.399 28.439 -10.818 1.00 0.00 H new ATOM 0 HH21 ARG A 1 0.475 25.385 -9.057 1.00 0.00 H new ATOM 0 HH22 ARG A 1 0.348 26.156 -10.642 1.00 0.00 H new ATOM 27 N VAL A 2 5.267 28.109 -3.724 1.00 0.00 N ATOM 28 CA VAL A 2 6.396 27.394 -3.146 1.00 0.00 C ATOM 29 C VAL A 2 5.935 26.098 -2.478 1.00 0.00 C ATOM 30 O VAL A 2 6.273 25.816 -1.326 1.00 0.00 O ATOM 31 CB VAL A 2 7.158 28.271 -2.127 1.00 0.00 C ATOM 32 CG1 VAL A 2 7.901 29.386 -2.844 1.00 0.00 C ATOM 33 CG2 VAL A 2 6.209 28.851 -1.086 1.00 0.00 C ATOM 0 H VAL A 2 4.856 28.811 -3.108 1.00 0.00 H new ATOM 0 HA VAL A 2 7.077 27.148 -3.961 1.00 0.00 H new ATOM 0 HB VAL A 2 7.881 27.640 -1.610 1.00 0.00 H new ATOM 0 HG11 VAL A 2 8.433 29.996 -2.114 1.00 0.00 H new ATOM 0 HG12 VAL A 2 8.614 28.955 -3.546 1.00 0.00 H new ATOM 0 HG13 VAL A 2 7.189 30.008 -3.386 1.00 0.00 H new ATOM 0 HG21 VAL A 2 6.772 29.464 -0.382 1.00 0.00 H new ATOM 0 HG22 VAL A 2 5.457 29.465 -1.581 1.00 0.00 H new ATOM 0 HG23 VAL A 2 5.718 28.039 -0.549 1.00 0.00 H new ATOM 43 N GLN A 3 5.169 25.312 -3.219 1.00 0.00 N ATOM 44 CA GLN A 3 4.627 24.062 -2.714 1.00 0.00 C ATOM 45 C GLN A 3 5.629 22.929 -2.918 1.00 0.00 C ATOM 46 O GLN A 3 6.370 22.916 -3.900 1.00 0.00 O ATOM 47 CB GLN A 3 3.303 23.751 -3.427 1.00 0.00 C ATOM 48 CG GLN A 3 2.620 22.472 -2.962 1.00 0.00 C ATOM 49 CD GLN A 3 2.342 22.462 -1.472 1.00 0.00 C ATOM 50 OE1 GLN A 3 3.158 21.987 -0.682 1.00 0.00 O ATOM 51 NE2 GLN A 3 1.198 22.996 -1.079 1.00 0.00 N ATOM 0 H GLN A 3 4.907 25.522 -4.182 1.00 0.00 H new ATOM 0 HA GLN A 3 4.438 24.158 -1.645 1.00 0.00 H new ATOM 0 HB2 GLN A 3 2.620 24.587 -3.278 1.00 0.00 H new ATOM 0 HB3 GLN A 3 3.490 23.679 -4.498 1.00 0.00 H new ATOM 0 HG2 GLN A 3 1.682 22.350 -3.503 1.00 0.00 H new ATOM 0 HG3 GLN A 3 3.248 21.618 -3.215 1.00 0.00 H new ATOM 0 HE21 GLN A 3 0.550 23.378 -1.768 1.00 0.00 H new ATOM 0 HE22 GLN A 3 0.963 23.026 -0.087 1.00 0.00 H new ATOM 60 N GLY A 4 5.636 21.980 -1.993 1.00 0.00 N ATOM 61 CA GLY A 4 6.558 20.854 -2.054 1.00 0.00 C ATOM 62 C GLY A 4 6.075 19.743 -2.973 1.00 0.00 C ATOM 63 O GLY A 4 6.395 18.573 -2.762 1.00 0.00 O ATOM 0 H GLY A 4 5.010 21.967 -1.187 1.00 0.00 H new ATOM 0 HA2 GLY A 4 7.531 21.206 -2.398 1.00 0.00 H new ATOM 0 HA3 GLY A 4 6.700 20.453 -1.051 1.00 0.00 H new ATOM 67 N ARG A 5 5.293 20.108 -3.988 1.00 0.00 N ATOM 68 CA ARG A 5 4.656 19.134 -4.875 1.00 0.00 C ATOM 69 C ARG A 5 5.674 18.266 -5.624 1.00 0.00 C ATOM 70 O ARG A 5 5.334 17.185 -6.099 1.00 0.00 O ATOM 71 CB ARG A 5 3.712 19.824 -5.876 1.00 0.00 C ATOM 72 CG ARG A 5 4.403 20.572 -7.014 1.00 0.00 C ATOM 73 CD ARG A 5 5.133 21.816 -6.534 1.00 0.00 C ATOM 74 NE ARG A 5 5.604 22.635 -7.647 1.00 0.00 N ATOM 75 CZ ARG A 5 6.418 23.682 -7.517 1.00 0.00 C ATOM 76 NH1 ARG A 5 6.909 24.011 -6.329 1.00 0.00 N ATOM 77 NH2 ARG A 5 6.748 24.397 -8.583 1.00 0.00 N ATOM 0 H ARG A 5 5.084 21.079 -4.218 1.00 0.00 H new ATOM 0 HA ARG A 5 4.071 18.475 -4.234 1.00 0.00 H new ATOM 0 HB2 ARG A 5 3.052 19.071 -6.306 1.00 0.00 H new ATOM 0 HB3 ARG A 5 3.082 20.527 -5.331 1.00 0.00 H new ATOM 0 HG2 ARG A 5 5.112 19.905 -7.505 1.00 0.00 H new ATOM 0 HG3 ARG A 5 3.662 20.855 -7.761 1.00 0.00 H new ATOM 0 HD2 ARG A 5 4.468 22.407 -5.905 1.00 0.00 H new ATOM 0 HD3 ARG A 5 5.981 21.523 -5.915 1.00 0.00 H new ATOM 0 HE ARG A 5 5.289 22.390 -8.586 1.00 0.00 H new ATOM 0 HH11 ARG A 5 6.664 23.461 -5.506 1.00 0.00 H new ATOM 0 HH12 ARG A 5 7.531 24.814 -6.239 1.00 0.00 H new ATOM 0 HH21 ARG A 5 6.379 24.145 -9.500 1.00 0.00 H new ATOM 0 HH22 ARG A 5 7.371 25.199 -8.486 1.00 0.00 H new ATOM 91 N TRP A 6 6.913 18.729 -5.737 1.00 0.00 N ATOM 92 CA TRP A 6 7.949 17.929 -6.380 1.00 0.00 C ATOM 93 C TRP A 6 8.574 16.964 -5.384 1.00 0.00 C ATOM 94 O TRP A 6 9.032 15.883 -5.753 1.00 0.00 O ATOM 95 CB TRP A 6 9.037 18.813 -6.993 1.00 0.00 C ATOM 96 CG TRP A 6 8.580 19.606 -8.180 1.00 0.00 C ATOM 97 CD1 TRP A 6 7.659 19.231 -9.115 1.00 0.00 C ATOM 98 CD2 TRP A 6 9.045 20.901 -8.575 1.00 0.00 C ATOM 99 NE1 TRP A 6 7.515 20.217 -10.059 1.00 0.00 N ATOM 100 CE2 TRP A 6 8.358 21.252 -9.751 1.00 0.00 C ATOM 101 CE3 TRP A 6 9.973 21.801 -8.045 1.00 0.00 C ATOM 102 CZ2 TRP A 6 8.573 22.460 -10.409 1.00 0.00 C ATOM 103 CZ3 TRP A 6 10.185 23.000 -8.698 1.00 0.00 C ATOM 104 CH2 TRP A 6 9.489 23.321 -9.869 1.00 0.00 C ATOM 0 H TRP A 6 7.222 19.640 -5.398 1.00 0.00 H new ATOM 0 HA TRP A 6 7.475 17.362 -7.181 1.00 0.00 H new ATOM 0 HB2 TRP A 6 9.406 19.499 -6.231 1.00 0.00 H new ATOM 0 HB3 TRP A 6 9.877 18.185 -7.290 1.00 0.00 H new ATOM 0 HD1 TRP A 6 7.121 18.294 -9.112 1.00 0.00 H new ATOM 0 HE1 TRP A 6 6.883 20.184 -10.859 1.00 0.00 H new ATOM 0 HE3 TRP A 6 10.515 21.564 -7.141 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 8.036 22.708 -11.313 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 10.901 23.702 -8.297 1.00 0.00 H new ATOM 0 HH2 TRP A 6 9.679 24.266 -10.356 1.00 0.00 H new ATOM 115 N LYS A 7 8.572 17.349 -4.116 1.00 0.00 N ATOM 116 CA LYS A 7 9.181 16.537 -3.072 1.00 0.00 C ATOM 117 C LYS A 7 8.277 15.371 -2.695 1.00 0.00 C ATOM 118 O LYS A 7 8.754 14.308 -2.297 1.00 0.00 O ATOM 119 CB LYS A 7 9.476 17.377 -1.828 1.00 0.00 C ATOM 120 CG LYS A 7 10.427 18.538 -2.074 1.00 0.00 C ATOM 121 CD LYS A 7 10.822 19.218 -0.771 1.00 0.00 C ATOM 122 CE LYS A 7 11.658 18.295 0.104 1.00 0.00 C ATOM 123 NZ LYS A 7 11.924 18.879 1.443 1.00 0.00 N ATOM 0 H LYS A 7 8.155 18.219 -3.785 1.00 0.00 H new ATOM 0 HA LYS A 7 10.119 16.146 -3.466 1.00 0.00 H new ATOM 0 HB2 LYS A 7 8.537 17.767 -1.435 1.00 0.00 H new ATOM 0 HB3 LYS A 7 9.899 16.731 -1.059 1.00 0.00 H new ATOM 0 HG2 LYS A 7 11.321 18.177 -2.583 1.00 0.00 H new ATOM 0 HG3 LYS A 7 9.954 19.263 -2.736 1.00 0.00 H new ATOM 0 HD2 LYS A 7 11.386 20.125 -0.988 1.00 0.00 H new ATOM 0 HD3 LYS A 7 9.925 19.521 -0.230 1.00 0.00 H new ATOM 0 HE2 LYS A 7 11.141 17.342 0.221 1.00 0.00 H new ATOM 0 HE3 LYS A 7 12.605 18.085 -0.393 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 12.496 18.216 2.004 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 12.440 19.775 1.334 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 11.022 19.056 1.930 1.00 0.00 H new ATOM 137 N VAL A 8 6.972 15.569 -2.832 1.00 0.00 N ATOM 138 CA VAL A 8 5.998 14.548 -2.456 1.00 0.00 C ATOM 139 C VAL A 8 6.096 13.329 -3.380 1.00 0.00 C ATOM 140 O VAL A 8 5.611 12.247 -3.052 1.00 0.00 O ATOM 141 CB VAL A 8 4.553 15.108 -2.467 1.00 0.00 C ATOM 142 CG1 VAL A 8 4.084 15.399 -3.884 1.00 0.00 C ATOM 143 CG2 VAL A 8 3.593 14.156 -1.767 1.00 0.00 C ATOM 0 H VAL A 8 6.562 16.427 -3.201 1.00 0.00 H new ATOM 0 HA VAL A 8 6.234 14.237 -1.438 1.00 0.00 H new ATOM 0 HB VAL A 8 4.561 16.049 -1.917 1.00 0.00 H new ATOM 0 HG11 VAL A 8 3.067 15.790 -3.857 1.00 0.00 H new ATOM 0 HG12 VAL A 8 4.744 16.135 -4.342 1.00 0.00 H new ATOM 0 HG13 VAL A 8 4.104 14.480 -4.470 1.00 0.00 H new ATOM 0 HG21 VAL A 8 2.586 14.573 -1.789 1.00 0.00 H new ATOM 0 HG22 VAL A 8 3.598 13.193 -2.278 1.00 0.00 H new ATOM 0 HG23 VAL A 8 3.906 14.019 -0.732 1.00 0.00 H new ATOM 153 N ARG A 9 6.750 13.499 -4.523 1.00 0.00 N ATOM 154 CA ARG A 9 6.914 12.412 -5.470 1.00 0.00 C ATOM 155 C ARG A 9 7.783 11.302 -4.882 1.00 0.00 C ATOM 156 O ARG A 9 7.624 10.126 -5.221 1.00 0.00 O ATOM 157 CB ARG A 9 7.525 12.932 -6.764 1.00 0.00 C ATOM 158 CG ARG A 9 7.474 11.922 -7.891 1.00 0.00 C ATOM 159 CD ARG A 9 8.027 12.498 -9.179 1.00 0.00 C ATOM 160 NE ARG A 9 7.972 11.541 -10.277 1.00 0.00 N ATOM 161 CZ ARG A 9 8.430 11.795 -11.500 1.00 0.00 C ATOM 162 NH1 ARG A 9 8.987 12.972 -11.771 1.00 0.00 N ATOM 163 NH2 ARG A 9 8.331 10.874 -12.451 1.00 0.00 N ATOM 0 H ARG A 9 7.174 14.380 -4.813 1.00 0.00 H new ATOM 0 HA ARG A 9 5.930 11.994 -5.685 1.00 0.00 H new ATOM 0 HB2 ARG A 9 6.999 13.836 -7.070 1.00 0.00 H new ATOM 0 HB3 ARG A 9 8.562 13.213 -6.582 1.00 0.00 H new ATOM 0 HG2 ARG A 9 8.045 11.036 -7.613 1.00 0.00 H new ATOM 0 HG3 ARG A 9 6.444 11.602 -8.047 1.00 0.00 H new ATOM 0 HD2 ARG A 9 7.462 13.390 -9.448 1.00 0.00 H new ATOM 0 HD3 ARG A 9 9.060 12.810 -9.022 1.00 0.00 H new ATOM 0 HE ARG A 9 7.559 10.626 -10.098 1.00 0.00 H new ATOM 0 HH11 ARG A 9 9.063 13.680 -11.041 1.00 0.00 H new ATOM 0 HH12 ARG A 9 9.338 13.166 -12.709 1.00 0.00 H new ATOM 0 HH21 ARG A 9 7.904 9.971 -12.244 1.00 0.00 H new ATOM 0 HH22 ARG A 9 8.682 11.069 -13.389 1.00 0.00 H new ATOM 177 N ALA A 10 8.685 11.678 -3.982 1.00 0.00 N ATOM 178 CA ALA A 10 9.558 10.715 -3.321 1.00 0.00 C ATOM 179 C ALA A 10 8.749 9.785 -2.421 1.00 0.00 C ATOM 180 O ALA A 10 9.172 8.669 -2.114 1.00 0.00 O ATOM 181 CB ALA A 10 10.629 11.437 -2.516 1.00 0.00 C ATOM 0 H ALA A 10 8.831 12.645 -3.693 1.00 0.00 H new ATOM 0 HA ALA A 10 10.047 10.111 -4.086 1.00 0.00 H new ATOM 0 HB1 ALA A 10 11.273 10.705 -2.028 1.00 0.00 H new ATOM 0 HB2 ALA A 10 11.227 12.060 -3.182 1.00 0.00 H new ATOM 0 HB3 ALA A 10 10.156 12.064 -1.761 1.00 0.00 H new ATOM 187 N SER A 11 7.573 10.247 -2.015 1.00 0.00 N ATOM 188 CA SER A 11 6.696 9.466 -1.160 1.00 0.00 C ATOM 189 C SER A 11 6.062 8.309 -1.932 1.00 0.00 C ATOM 190 O SER A 11 5.658 7.306 -1.340 1.00 0.00 O ATOM 191 CB SER A 11 5.615 10.365 -0.563 1.00 0.00 C ATOM 192 OG SER A 11 6.200 11.453 0.134 1.00 0.00 O ATOM 0 H SER A 11 7.205 11.164 -2.267 1.00 0.00 H new ATOM 0 HA SER A 11 7.292 9.042 -0.352 1.00 0.00 H new ATOM 0 HB2 SER A 11 4.967 10.740 -1.356 1.00 0.00 H new ATOM 0 HB3 SER A 11 4.987 9.787 0.115 1.00 0.00 H new ATOM 0 HG SER A 11 5.493 12.019 0.508 1.00 0.00 H new ATOM 198 N PHE A 12 5.995 8.434 -3.255 1.00 0.00 N ATOM 199 CA PHE A 12 5.433 7.371 -4.081 1.00 0.00 C ATOM 200 C PHE A 12 6.348 6.156 -4.072 1.00 0.00 C ATOM 201 O PHE A 12 5.892 5.026 -4.220 1.00 0.00 O ATOM 202 CB PHE A 12 5.204 7.842 -5.517 1.00 0.00 C ATOM 203 CG PHE A 12 4.196 8.950 -5.636 1.00 0.00 C ATOM 204 CD1 PHE A 12 2.919 8.806 -5.116 1.00 0.00 C ATOM 205 CD2 PHE A 12 4.526 10.134 -6.272 1.00 0.00 C ATOM 206 CE1 PHE A 12 1.993 9.825 -5.227 1.00 0.00 C ATOM 207 CE2 PHE A 12 3.604 11.156 -6.387 1.00 0.00 C ATOM 208 CZ PHE A 12 2.335 11.001 -5.864 1.00 0.00 C ATOM 0 H PHE A 12 6.319 9.251 -3.773 1.00 0.00 H new ATOM 0 HA PHE A 12 4.467 7.096 -3.657 1.00 0.00 H new ATOM 0 HB2 PHE A 12 6.153 8.179 -5.935 1.00 0.00 H new ATOM 0 HB3 PHE A 12 4.873 6.996 -6.119 1.00 0.00 H new ATOM 0 HD1 PHE A 12 2.645 7.887 -4.619 1.00 0.00 H new ATOM 0 HD2 PHE A 12 5.517 10.260 -6.683 1.00 0.00 H new ATOM 0 HE1 PHE A 12 1.002 9.702 -4.816 1.00 0.00 H new ATOM 0 HE2 PHE A 12 3.875 12.075 -6.885 1.00 0.00 H new ATOM 0 HZ PHE A 12 1.612 11.798 -5.953 1.00 0.00 H new ATOM 218 N PHE A 13 7.640 6.396 -3.873 1.00 0.00 N ATOM 219 CA PHE A 13 8.613 5.316 -3.772 1.00 0.00 C ATOM 220 C PHE A 13 8.339 4.472 -2.538 1.00 0.00 C ATOM 221 O PHE A 13 8.598 3.270 -2.522 1.00 0.00 O ATOM 222 CB PHE A 13 10.039 5.869 -3.722 1.00 0.00 C ATOM 223 CG PHE A 13 10.519 6.442 -5.024 1.00 0.00 C ATOM 224 CD1 PHE A 13 10.128 7.707 -5.432 1.00 0.00 C ATOM 225 CD2 PHE A 13 11.372 5.715 -5.837 1.00 0.00 C ATOM 226 CE1 PHE A 13 10.578 8.235 -6.626 1.00 0.00 C ATOM 227 CE2 PHE A 13 11.824 6.237 -7.033 1.00 0.00 C ATOM 228 CZ PHE A 13 11.427 7.499 -7.428 1.00 0.00 C ATOM 0 H PHE A 13 8.037 7.331 -3.778 1.00 0.00 H new ATOM 0 HA PHE A 13 8.517 4.690 -4.659 1.00 0.00 H new ATOM 0 HB2 PHE A 13 10.091 6.642 -2.956 1.00 0.00 H new ATOM 0 HB3 PHE A 13 10.716 5.071 -3.416 1.00 0.00 H new ATOM 0 HD1 PHE A 13 9.463 8.287 -4.809 1.00 0.00 H new ATOM 0 HD2 PHE A 13 11.688 4.728 -5.532 1.00 0.00 H new ATOM 0 HE1 PHE A 13 10.266 9.223 -6.932 1.00 0.00 H new ATOM 0 HE2 PHE A 13 12.487 5.659 -7.659 1.00 0.00 H new ATOM 0 HZ PHE A 13 11.780 7.910 -8.363 1.00 0.00 H new ATOM 238 N LYS A 14 7.788 5.113 -1.520 1.00 0.00 N ATOM 239 CA LYS A 14 7.447 4.439 -0.276 1.00 0.00 C ATOM 240 C LYS A 14 6.166 3.632 -0.445 1.00 0.00 C ATOM 241 O LYS A 14 6.028 2.545 0.114 1.00 0.00 O ATOM 242 CB LYS A 14 7.289 5.454 0.856 1.00 0.00 C ATOM 243 CG LYS A 14 8.544 6.272 1.110 1.00 0.00 C ATOM 244 CD LYS A 14 8.354 7.270 2.240 1.00 0.00 C ATOM 245 CE LYS A 14 9.620 8.079 2.475 1.00 0.00 C ATOM 246 NZ LYS A 14 9.460 9.067 3.573 1.00 0.00 N ATOM 0 H LYS A 14 7.565 6.108 -1.531 1.00 0.00 H new ATOM 0 HA LYS A 14 8.257 3.757 -0.019 1.00 0.00 H new ATOM 0 HB2 LYS A 14 6.466 6.128 0.618 1.00 0.00 H new ATOM 0 HB3 LYS A 14 7.015 4.928 1.771 1.00 0.00 H new ATOM 0 HG2 LYS A 14 9.370 5.603 1.352 1.00 0.00 H new ATOM 0 HG3 LYS A 14 8.821 6.804 0.200 1.00 0.00 H new ATOM 0 HD2 LYS A 14 7.529 7.941 2.002 1.00 0.00 H new ATOM 0 HD3 LYS A 14 8.081 6.742 3.154 1.00 0.00 H new ATOM 0 HE2 LYS A 14 10.442 7.404 2.713 1.00 0.00 H new ATOM 0 HE3 LYS A 14 9.892 8.600 1.557 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 10.347 9.595 3.697 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 8.694 9.729 3.335 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 9.227 8.570 4.456 1.00 0.00 H new ATOM 260 N GLU A 15 5.237 4.165 -1.231 1.00 0.00 N ATOM 261 CA GLU A 15 4.007 3.451 -1.545 1.00 0.00 C ATOM 262 C GLU A 15 4.319 2.267 -2.452 1.00 0.00 C ATOM 263 O GLU A 15 3.790 1.172 -2.268 1.00 0.00 O ATOM 264 CB GLU A 15 2.993 4.376 -2.222 1.00 0.00 C ATOM 265 CG GLU A 15 2.573 5.561 -1.367 1.00 0.00 C ATOM 266 CD GLU A 15 2.015 5.145 -0.021 1.00 0.00 C ATOM 267 OE1 GLU A 15 0.919 4.548 0.020 1.00 0.00 O ATOM 268 OE2 GLU A 15 2.665 5.422 1.007 1.00 0.00 O ATOM 0 H GLU A 15 5.313 5.087 -1.661 1.00 0.00 H new ATOM 0 HA GLU A 15 3.569 3.091 -0.614 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.420 4.746 -3.154 1.00 0.00 H new ATOM 0 HB3 GLU A 15 2.107 3.798 -2.484 1.00 0.00 H new ATOM 0 HG2 GLU A 15 3.432 6.215 -1.213 1.00 0.00 H new ATOM 0 HG3 GLU A 15 1.822 6.142 -1.903 1.00 0.00 H new ATOM 275 N ALA A 16 5.199 2.498 -3.419 1.00 0.00 N ATOM 276 CA ALA A 16 5.645 1.451 -4.323 1.00 0.00 C ATOM 277 C ALA A 16 6.464 0.399 -3.581 1.00 0.00 C ATOM 278 O ALA A 16 6.603 -0.732 -4.042 1.00 0.00 O ATOM 279 CB ALA A 16 6.458 2.052 -5.460 1.00 0.00 C ATOM 0 H ALA A 16 5.619 3.410 -3.596 1.00 0.00 H new ATOM 0 HA ALA A 16 4.765 0.960 -4.739 1.00 0.00 H new ATOM 0 HB1 ALA A 16 6.787 1.259 -6.131 1.00 0.00 H new ATOM 0 HB2 ALA A 16 5.842 2.762 -6.012 1.00 0.00 H new ATOM 0 HB3 ALA A 16 7.328 2.567 -5.053 1.00 0.00 H new ATOM 285 N ALA A 17 7.005 0.780 -2.430 1.00 0.00 N ATOM 286 CA ALA A 17 7.780 -0.136 -1.604 1.00 0.00 C ATOM 287 C ALA A 17 6.862 -1.067 -0.819 1.00 0.00 C ATOM 288 O ALA A 17 7.308 -2.068 -0.257 1.00 0.00 O ATOM 289 CB ALA A 17 8.688 0.636 -0.661 1.00 0.00 C ATOM 0 H ALA A 17 6.920 1.721 -2.047 1.00 0.00 H new ATOM 0 HA ALA A 17 8.401 -0.745 -2.261 1.00 0.00 H new ATOM 0 HB1 ALA A 17 9.259 -0.064 -0.052 1.00 0.00 H new ATOM 0 HB2 ALA A 17 9.373 1.255 -1.241 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.084 1.272 -0.013 1.00 0.00 H new ATOM 295 N ALA A 18 5.579 -0.740 -0.795 1.00 0.00 N ATOM 296 CA ALA A 18 4.592 -1.563 -0.113 1.00 0.00 C ATOM 297 C ALA A 18 3.976 -2.563 -1.080 1.00 0.00 C ATOM 298 O ALA A 18 3.026 -3.267 -0.746 1.00 0.00 O ATOM 299 CB ALA A 18 3.510 -0.694 0.509 1.00 0.00 C ATOM 0 H ALA A 18 5.196 0.093 -1.242 1.00 0.00 H new ATOM 0 HA ALA A 18 5.094 -2.113 0.684 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.781 -1.327 1.015 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.961 -0.012 1.230 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.012 -0.119 -0.271 1.00 0.00 H new ATOM 305 N LYS A 19 4.542 -2.623 -2.279 1.00 0.00 N ATOM 306 CA LYS A 19 4.050 -3.502 -3.333 1.00 0.00 C ATOM 307 C LYS A 19 4.122 -4.964 -2.902 1.00 0.00 C ATOM 308 O LYS A 19 3.268 -5.776 -3.270 1.00 0.00 O ATOM 309 CB LYS A 19 4.872 -3.287 -4.602 1.00 0.00 C ATOM 310 CG LYS A 19 4.338 -4.020 -5.819 1.00 0.00 C ATOM 311 CD LYS A 19 5.253 -3.823 -7.016 1.00 0.00 C ATOM 312 CE LYS A 19 4.707 -4.510 -8.254 1.00 0.00 C ATOM 313 NZ LYS A 19 3.396 -3.946 -8.676 1.00 0.00 N ATOM 0 H LYS A 19 5.353 -2.066 -2.548 1.00 0.00 H new ATOM 0 HA LYS A 19 3.006 -3.259 -3.530 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.909 -2.220 -4.821 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.896 -3.610 -4.417 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.247 -5.083 -5.597 1.00 0.00 H new ATOM 0 HG3 LYS A 19 3.338 -3.657 -6.057 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.372 -2.757 -7.213 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.243 -4.217 -6.787 1.00 0.00 H new ATOM 0 HE2 LYS A 19 5.423 -4.410 -9.069 1.00 0.00 H new ATOM 0 HE3 LYS A 19 4.596 -5.576 -8.057 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 3.166 -4.282 -9.633 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 2.656 -4.254 -8.013 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 3.449 -2.907 -8.677 1.00 0.00 H new ATOM 327 N GLU A 20 5.139 -5.285 -2.110 1.00 0.00 N ATOM 328 CA GLU A 20 5.322 -6.637 -1.595 1.00 0.00 C ATOM 329 C GLU A 20 4.127 -7.071 -0.749 1.00 0.00 C ATOM 330 O GLU A 20 3.740 -8.236 -0.757 1.00 0.00 O ATOM 331 CB GLU A 20 6.614 -6.722 -0.780 1.00 0.00 C ATOM 332 CG GLU A 20 6.693 -5.722 0.362 1.00 0.00 C ATOM 333 CD GLU A 20 8.028 -5.767 1.070 1.00 0.00 C ATOM 334 OE1 GLU A 20 8.911 -4.947 0.735 1.00 0.00 O ATOM 335 OE2 GLU A 20 8.211 -6.633 1.953 1.00 0.00 O ATOM 0 H GLU A 20 5.854 -4.622 -1.809 1.00 0.00 H new ATOM 0 HA GLU A 20 5.396 -7.317 -2.444 1.00 0.00 H new ATOM 0 HB2 GLU A 20 6.710 -7.729 -0.374 1.00 0.00 H new ATOM 0 HB3 GLU A 20 7.462 -6.565 -1.446 1.00 0.00 H new ATOM 0 HG2 GLU A 20 6.523 -4.717 -0.025 1.00 0.00 H new ATOM 0 HG3 GLU A 20 5.897 -5.927 1.078 1.00 0.00 H new ATOM 342 N ALA A 21 3.534 -6.127 -0.034 1.00 0.00 N ATOM 343 CA ALA A 21 2.363 -6.410 0.778 1.00 0.00 C ATOM 344 C ALA A 21 1.091 -6.198 -0.033 1.00 0.00 C ATOM 345 O ALA A 21 0.064 -6.828 0.225 1.00 0.00 O ATOM 346 CB ALA A 21 2.354 -5.531 2.016 1.00 0.00 C ATOM 0 H ALA A 21 3.846 -5.157 -0.000 1.00 0.00 H new ATOM 0 HA ALA A 21 2.403 -7.453 1.093 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.471 -5.754 2.614 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.250 -5.724 2.606 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.335 -4.483 1.718 1.00 0.00 H new ATOM 352 N ALA A 22 1.175 -5.307 -1.015 1.00 0.00 N ATOM 353 CA ALA A 22 0.043 -4.973 -1.870 1.00 0.00 C ATOM 354 C ALA A 22 -0.544 -6.218 -2.523 1.00 0.00 C ATOM 355 O ALA A 22 -1.748 -6.455 -2.444 1.00 0.00 O ATOM 356 CB ALA A 22 0.466 -3.969 -2.931 1.00 0.00 C ATOM 0 H ALA A 22 2.029 -4.797 -1.240 1.00 0.00 H new ATOM 0 HA ALA A 22 -0.731 -4.526 -1.246 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -0.388 -3.727 -3.564 1.00 0.00 H new ATOM 0 HB2 ALA A 22 0.829 -3.061 -2.449 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.260 -4.398 -3.542 1.00 0.00 H new ATOM 362 N ALA A 23 0.321 -7.018 -3.134 1.00 0.00 N ATOM 363 CA ALA A 23 -0.109 -8.227 -3.824 1.00 0.00 C ATOM 364 C ALA A 23 -0.651 -9.265 -2.847 1.00 0.00 C ATOM 365 O ALA A 23 -1.476 -10.101 -3.213 1.00 0.00 O ATOM 366 CB ALA A 23 1.038 -8.814 -4.627 1.00 0.00 C ATOM 0 H ALA A 23 1.327 -6.851 -3.166 1.00 0.00 H new ATOM 0 HA ALA A 23 -0.916 -7.951 -4.503 1.00 0.00 H new ATOM 0 HB1 ALA A 23 0.701 -9.717 -5.137 1.00 0.00 H new ATOM 0 HB2 ALA A 23 1.376 -8.086 -5.364 1.00 0.00 H new ATOM 0 HB3 ALA A 23 1.862 -9.062 -3.957 1.00 0.00 H new ATOM 372 N LYS A 24 -0.192 -9.203 -1.604 1.00 0.00 N ATOM 373 CA LYS A 24 -0.613 -10.156 -0.588 1.00 0.00 C ATOM 374 C LYS A 24 -1.997 -9.804 -0.053 1.00 0.00 C ATOM 375 O LYS A 24 -2.951 -10.558 -0.245 1.00 0.00 O ATOM 376 CB LYS A 24 0.404 -10.207 0.553 1.00 0.00 C ATOM 377 CG LYS A 24 1.790 -10.631 0.100 1.00 0.00 C ATOM 378 CD LYS A 24 2.770 -10.694 1.258 1.00 0.00 C ATOM 379 CE LYS A 24 4.169 -11.054 0.782 1.00 0.00 C ATOM 380 NZ LYS A 24 4.197 -12.354 0.061 1.00 0.00 N ATOM 0 H LYS A 24 0.472 -8.502 -1.276 1.00 0.00 H new ATOM 0 HA LYS A 24 -0.667 -11.142 -1.049 1.00 0.00 H new ATOM 0 HB2 LYS A 24 0.466 -9.224 1.020 1.00 0.00 H new ATOM 0 HB3 LYS A 24 0.050 -10.900 1.316 1.00 0.00 H new ATOM 0 HG2 LYS A 24 1.732 -11.608 -0.380 1.00 0.00 H new ATOM 0 HG3 LYS A 24 2.158 -9.929 -0.649 1.00 0.00 H new ATOM 0 HD2 LYS A 24 2.794 -9.731 1.769 1.00 0.00 H new ATOM 0 HD3 LYS A 24 2.430 -11.432 1.985 1.00 0.00 H new ATOM 0 HE2 LYS A 24 4.542 -10.268 0.125 1.00 0.00 H new ATOM 0 HE3 LYS A 24 4.842 -11.100 1.638 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 5.024 -12.904 0.369 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 3.329 -12.887 0.272 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 4.257 -12.182 -0.963 1.00 0.00 H new ATOM 394 N GLY A 25 -2.108 -8.663 0.615 1.00 0.00 N ATOM 395 CA GLY A 25 -3.395 -8.249 1.140 1.00 0.00 C ATOM 396 C GLY A 25 -3.410 -6.815 1.616 1.00 0.00 C ATOM 397 O GLY A 25 -4.157 -6.463 2.529 1.00 0.00 O ATOM 0 H GLY A 25 -1.337 -8.022 0.802 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -4.153 -8.377 0.368 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -3.670 -8.903 1.968 1.00 0.00 H new ATOM 401 N PHE A 26 -2.597 -5.984 0.990 1.00 0.00 N ATOM 402 CA PHE A 26 -2.545 -4.568 1.336 1.00 0.00 C ATOM 403 C PHE A 26 -3.194 -3.732 0.241 1.00 0.00 C ATOM 404 O PHE A 26 -3.576 -2.582 0.458 1.00 0.00 O ATOM 405 CB PHE A 26 -1.096 -4.131 1.583 1.00 0.00 C ATOM 406 CG PHE A 26 -0.937 -2.680 1.948 1.00 0.00 C ATOM 407 CD1 PHE A 26 -1.319 -2.219 3.197 1.00 0.00 C ATOM 408 CD2 PHE A 26 -0.398 -1.779 1.043 1.00 0.00 C ATOM 409 CE1 PHE A 26 -1.169 -0.889 3.536 1.00 0.00 C ATOM 410 CE2 PHE A 26 -0.246 -0.446 1.376 1.00 0.00 C ATOM 411 CZ PHE A 26 -0.632 -0.001 2.626 1.00 0.00 C ATOM 0 H PHE A 26 -1.963 -6.260 0.240 1.00 0.00 H new ATOM 0 HA PHE A 26 -3.105 -4.409 2.258 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -0.677 -4.742 2.382 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -0.511 -4.334 0.686 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -1.739 -2.908 3.914 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -0.093 -2.123 0.066 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -1.472 -0.543 4.513 1.00 0.00 H new ATOM 0 HE2 PHE A 26 0.173 0.246 0.661 1.00 0.00 H new ATOM 0 HZ PHE A 26 -0.514 1.039 2.890 1.00 0.00 H new ATOM 421 N ALA A 27 -3.337 -4.328 -0.928 1.00 0.00 N ATOM 422 CA ALA A 27 -3.998 -3.673 -2.049 1.00 0.00 C ATOM 423 C ALA A 27 -5.236 -4.458 -2.457 1.00 0.00 C ATOM 424 O ALA A 27 -5.656 -4.437 -3.614 1.00 0.00 O ATOM 425 CB ALA A 27 -3.046 -3.515 -3.224 1.00 0.00 C ATOM 0 H ALA A 27 -3.003 -5.270 -1.130 1.00 0.00 H new ATOM 0 HA ALA A 27 -4.306 -2.676 -1.735 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -3.563 -3.023 -4.048 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.191 -2.911 -2.921 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -2.700 -4.497 -3.547 1.00 0.00 H new ATOM 431 N TRP A 28 -5.803 -5.162 -1.490 1.00 0.00 N ATOM 432 CA TRP A 28 -6.995 -5.961 -1.711 1.00 0.00 C ATOM 433 C TRP A 28 -8.180 -5.374 -0.959 1.00 0.00 C ATOM 434 O TRP A 28 -9.293 -5.903 -1.021 1.00 0.00 O ATOM 435 CB TRP A 28 -6.760 -7.393 -1.242 1.00 0.00 C ATOM 436 CG TRP A 28 -5.877 -8.196 -2.146 1.00 0.00 C ATOM 437 CD1 TRP A 28 -4.516 -8.143 -2.228 1.00 0.00 C ATOM 438 CD2 TRP A 28 -6.298 -9.186 -3.089 1.00 0.00 C ATOM 439 NE1 TRP A 28 -4.066 -9.038 -3.166 1.00 0.00 N ATOM 440 CE2 TRP A 28 -5.140 -9.691 -3.709 1.00 0.00 C ATOM 441 CE3 TRP A 28 -7.542 -9.694 -3.470 1.00 0.00 C ATOM 442 CZ2 TRP A 28 -5.189 -10.680 -4.686 1.00 0.00 C ATOM 443 CZ3 TRP A 28 -7.591 -10.677 -4.441 1.00 0.00 C ATOM 444 CH2 TRP A 28 -6.420 -11.160 -5.039 1.00 0.00 C ATOM 0 H TRP A 28 -5.450 -5.195 -0.533 1.00 0.00 H new ATOM 0 HA TRP A 28 -7.214 -5.958 -2.779 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -6.317 -7.370 -0.246 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -7.722 -7.897 -1.151 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -3.885 -7.492 -1.641 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -3.090 -9.192 -3.418 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -8.449 -9.326 -3.014 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -4.288 -11.055 -5.149 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -8.547 -11.079 -4.743 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -6.491 -11.928 -5.795 1.00 0.00 H new ATOM 455 N ASN A 29 -7.939 -4.279 -0.251 1.00 0.00 N ATOM 456 CA ASN A 29 -8.968 -3.672 0.577 1.00 0.00 C ATOM 457 C ASN A 29 -10.077 -3.106 -0.293 1.00 0.00 C ATOM 458 O ASN A 29 -9.823 -2.349 -1.231 1.00 0.00 O ATOM 459 CB ASN A 29 -8.393 -2.561 1.465 1.00 0.00 C ATOM 460 CG ASN A 29 -7.328 -3.056 2.426 1.00 0.00 C ATOM 461 OD1 ASN A 29 -7.635 -3.542 3.512 1.00 0.00 O ATOM 462 ND2 ASN A 29 -6.067 -2.909 2.045 1.00 0.00 N ATOM 0 H ASN A 29 -7.041 -3.795 -0.234 1.00 0.00 H new ATOM 0 HA ASN A 29 -9.372 -4.451 1.223 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -7.968 -1.782 0.832 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -9.203 -2.104 2.034 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -5.310 -3.204 2.662 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -5.853 -2.501 1.135 1.00 0.00 H new ATOM 469 N VAL A 30 -11.307 -3.478 0.017 1.00 0.00 N ATOM 470 CA VAL A 30 -12.450 -2.965 -0.710 1.00 0.00 C ATOM 471 C VAL A 30 -12.897 -1.679 -0.050 1.00 0.00 C ATOM 472 O VAL A 30 -13.598 -1.691 0.963 1.00 0.00 O ATOM 473 CB VAL A 30 -13.624 -3.969 -0.730 1.00 0.00 C ATOM 474 CG1 VAL A 30 -14.772 -3.447 -1.580 1.00 0.00 C ATOM 475 CG2 VAL A 30 -13.163 -5.328 -1.228 1.00 0.00 C ATOM 0 H VAL A 30 -11.537 -4.132 0.765 1.00 0.00 H new ATOM 0 HA VAL A 30 -12.152 -2.793 -1.744 1.00 0.00 H new ATOM 0 HB VAL A 30 -13.985 -4.084 0.292 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -15.586 -4.172 -1.578 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -15.127 -2.502 -1.170 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -14.427 -3.292 -2.602 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -14.006 -6.019 -1.234 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -12.767 -5.230 -2.239 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -12.384 -5.712 -0.569 1.00 0.00 H new ATOM 485 N CYS A 31 -12.458 -0.574 -0.614 1.00 0.00 N ATOM 486 CA CYS A 31 -12.732 0.728 -0.047 1.00 0.00 C ATOM 487 C CYS A 31 -13.766 1.483 -0.864 1.00 0.00 C ATOM 488 O CYS A 31 -13.638 1.617 -2.080 1.00 0.00 O ATOM 489 CB CYS A 31 -11.436 1.531 0.065 1.00 0.00 C ATOM 490 SG CYS A 31 -10.365 1.420 -1.389 1.00 0.00 S ATOM 0 H CYS A 31 -11.906 -0.553 -1.471 1.00 0.00 H new ATOM 0 HA CYS A 31 -13.147 0.586 0.951 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -11.685 2.578 0.240 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -10.882 1.185 0.938 1.00 0.00 H new ATOM 0 HG CYS A 31 -9.297 2.135 -1.197 1.00 0.00 H new ATOM 496 N VAL A 32 -14.795 1.958 -0.183 1.00 0.00 N ATOM 497 CA VAL A 32 -15.843 2.742 -0.812 1.00 0.00 C ATOM 498 C VAL A 32 -16.088 4.003 -0.018 1.00 0.00 C ATOM 499 O VAL A 32 -15.636 4.126 1.117 1.00 0.00 O ATOM 500 CB VAL A 32 -17.167 1.963 -0.940 1.00 0.00 C ATOM 501 CG1 VAL A 32 -17.084 0.969 -2.080 1.00 0.00 C ATOM 502 CG2 VAL A 32 -17.521 1.260 0.364 1.00 0.00 C ATOM 0 H VAL A 32 -14.927 1.812 0.818 1.00 0.00 H new ATOM 0 HA VAL A 32 -15.499 2.983 -1.818 1.00 0.00 H new ATOM 0 HB VAL A 32 -17.961 2.677 -1.158 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -18.026 0.426 -2.159 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -16.892 1.500 -3.012 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -16.274 0.265 -1.890 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -18.460 0.719 0.243 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -16.729 0.558 0.626 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -17.628 1.999 1.158 1.00 0.00 H new ATOM 512 N TYR A 33 -16.797 4.935 -0.609 1.00 0.00 N ATOM 513 CA TYR A 33 -17.025 6.218 0.034 1.00 0.00 C ATOM 514 C TYR A 33 -18.346 6.211 0.786 1.00 0.00 C ATOM 515 O TYR A 33 -19.398 6.551 0.245 1.00 0.00 O ATOM 516 CB TYR A 33 -16.951 7.342 -1.000 1.00 0.00 C ATOM 517 CG TYR A 33 -15.641 7.322 -1.755 1.00 0.00 C ATOM 518 CD1 TYR A 33 -14.442 7.589 -1.105 1.00 0.00 C ATOM 519 CD2 TYR A 33 -15.596 7.002 -3.105 1.00 0.00 C ATOM 520 CE1 TYR A 33 -13.238 7.538 -1.779 1.00 0.00 C ATOM 521 CE2 TYR A 33 -14.396 6.955 -3.786 1.00 0.00 C ATOM 522 CZ TYR A 33 -13.220 7.221 -3.119 1.00 0.00 C ATOM 523 OH TYR A 33 -12.020 7.159 -3.790 1.00 0.00 O ATOM 0 H TYR A 33 -17.226 4.835 -1.529 1.00 0.00 H new ATOM 0 HA TYR A 33 -16.242 6.398 0.770 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -17.778 7.244 -1.703 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -17.069 8.304 -0.501 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -14.452 7.841 -0.055 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -16.514 6.786 -3.631 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -12.315 7.746 -1.258 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -14.379 6.711 -4.838 1.00 0.00 H new ATOM 0 HH TYR A 33 -12.181 6.922 -4.727 1.00 0.00 H new ATOM 533 N ARG A 34 -18.266 5.819 2.049 1.00 0.00 N ATOM 534 CA ARG A 34 -19.434 5.667 2.899 1.00 0.00 C ATOM 535 C ARG A 34 -19.608 6.923 3.735 1.00 0.00 C ATOM 536 O ARG A 34 -18.798 7.197 4.618 1.00 0.00 O ATOM 537 CB ARG A 34 -19.273 4.435 3.802 1.00 0.00 C ATOM 538 CG ARG A 34 -20.448 4.196 4.736 1.00 0.00 C ATOM 539 CD ARG A 34 -20.261 2.949 5.588 1.00 0.00 C ATOM 540 NE ARG A 34 -19.200 3.105 6.585 1.00 0.00 N ATOM 541 CZ ARG A 34 -18.935 2.207 7.536 1.00 0.00 C ATOM 542 NH1 ARG A 34 -19.667 1.103 7.636 1.00 0.00 N ATOM 543 NH2 ARG A 34 -17.944 2.420 8.395 1.00 0.00 N ATOM 0 H ARG A 34 -17.385 5.597 2.513 1.00 0.00 H new ATOM 0 HA ARG A 34 -20.321 5.522 2.282 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -19.135 3.554 3.176 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -18.367 4.549 4.397 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -20.575 5.062 5.386 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -21.362 4.100 4.150 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -21.198 2.714 6.093 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -20.026 2.103 4.942 1.00 0.00 H new ATOM 0 HE ARG A 34 -18.630 3.950 6.551 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -20.435 0.939 6.985 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -19.461 0.419 8.364 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -17.385 3.271 8.328 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -17.742 1.733 9.121 1.00 0.00 H new ATOM 557 N ASN A 35 -20.651 7.691 3.434 1.00 0.00 N ATOM 558 CA ASN A 35 -20.882 8.984 4.077 1.00 0.00 C ATOM 559 C ASN A 35 -19.754 9.944 3.694 1.00 0.00 C ATOM 560 O ASN A 35 -19.338 10.802 4.470 1.00 0.00 O ATOM 561 CB ASN A 35 -20.987 8.832 5.603 1.00 0.00 C ATOM 562 CG ASN A 35 -21.612 10.037 6.288 1.00 0.00 C ATOM 563 OD1 ASN A 35 -22.831 10.109 6.445 1.00 0.00 O ATOM 564 ND2 ASN A 35 -20.789 10.980 6.713 1.00 0.00 N ATOM 0 H ASN A 35 -21.357 7.438 2.742 1.00 0.00 H new ATOM 0 HA ASN A 35 -21.831 9.392 3.730 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -21.578 7.946 5.833 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -19.991 8.666 6.014 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -21.159 11.803 7.189 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -19.784 10.885 6.565 1.00 0.00 H new ATOM 571 N GLY A 36 -19.238 9.760 2.487 1.00 0.00 N ATOM 572 CA GLY A 36 -18.198 10.631 1.978 1.00 0.00 C ATOM 573 C GLY A 36 -16.800 10.184 2.362 1.00 0.00 C ATOM 574 O GLY A 36 -15.830 10.552 1.702 1.00 0.00 O ATOM 0 H GLY A 36 -19.523 9.018 1.848 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -18.272 10.677 0.891 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -18.365 11.641 2.352 1.00 0.00 H new ATOM 578 N VAL A 37 -16.686 9.373 3.405 1.00 0.00 N ATOM 579 CA VAL A 37 -15.378 8.929 3.866 1.00 0.00 C ATOM 580 C VAL A 37 -15.084 7.536 3.344 1.00 0.00 C ATOM 581 O VAL A 37 -15.970 6.688 3.242 1.00 0.00 O ATOM 582 CB VAL A 37 -15.260 8.963 5.410 1.00 0.00 C ATOM 583 CG1 VAL A 37 -16.231 7.998 6.069 1.00 0.00 C ATOM 584 CG2 VAL A 37 -13.833 8.675 5.857 1.00 0.00 C ATOM 0 H VAL A 37 -17.474 9.012 3.943 1.00 0.00 H new ATOM 0 HA VAL A 37 -14.639 9.626 3.471 1.00 0.00 H new ATOM 0 HB VAL A 37 -15.524 9.971 5.731 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -16.118 8.051 7.152 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -17.252 8.267 5.797 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -16.021 6.983 5.731 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -13.779 8.705 6.945 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -13.534 7.687 5.506 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -13.162 9.426 5.440 1.00 0.00 H new ATOM 594 N ARG A 38 -13.837 7.323 2.987 1.00 0.00 N ATOM 595 CA ARG A 38 -13.421 6.082 2.377 1.00 0.00 C ATOM 596 C ARG A 38 -13.307 4.982 3.426 1.00 0.00 C ATOM 597 O ARG A 38 -12.436 5.016 4.297 1.00 0.00 O ATOM 598 CB ARG A 38 -12.094 6.290 1.656 1.00 0.00 C ATOM 599 CG ARG A 38 -11.633 5.079 0.867 1.00 0.00 C ATOM 600 CD ARG A 38 -10.311 5.343 0.167 1.00 0.00 C ATOM 601 NE ARG A 38 -9.204 5.456 1.111 1.00 0.00 N ATOM 602 CZ ARG A 38 -7.924 5.524 0.754 1.00 0.00 C ATOM 603 NH1 ARG A 38 -7.584 5.539 -0.531 1.00 0.00 N ATOM 604 NH2 ARG A 38 -6.984 5.591 1.685 1.00 0.00 N ATOM 0 H ARG A 38 -13.086 8.002 3.111 1.00 0.00 H new ATOM 0 HA ARG A 38 -14.170 5.769 1.650 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -12.187 7.140 0.979 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -11.329 6.548 2.388 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -11.528 4.225 1.537 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -12.390 4.814 0.129 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -10.106 4.536 -0.537 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -10.386 6.262 -0.415 1.00 0.00 H new ATOM 0 HE ARG A 38 -9.425 5.485 2.106 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -8.306 5.498 -1.250 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -6.601 5.591 -0.798 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -7.242 5.590 2.672 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -6.002 5.643 1.415 1.00 0.00 H new ATOM 618 N VAL A 39 -14.207 4.024 3.341 1.00 0.00 N ATOM 619 CA VAL A 39 -14.252 2.916 4.272 1.00 0.00 C ATOM 620 C VAL A 39 -13.744 1.651 3.590 1.00 0.00 C ATOM 621 O VAL A 39 -14.071 1.391 2.431 1.00 0.00 O ATOM 622 CB VAL A 39 -15.686 2.716 4.807 1.00 0.00 C ATOM 623 CG1 VAL A 39 -16.611 2.224 3.715 1.00 0.00 C ATOM 624 CG2 VAL A 39 -15.710 1.780 6.001 1.00 0.00 C ATOM 0 H VAL A 39 -14.930 3.992 2.622 1.00 0.00 H new ATOM 0 HA VAL A 39 -13.607 3.138 5.122 1.00 0.00 H new ATOM 0 HB VAL A 39 -16.047 3.688 5.143 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -17.614 2.092 4.120 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -16.640 2.954 2.906 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -16.246 1.271 3.331 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -16.736 1.663 6.351 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -15.313 0.808 5.709 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -15.099 2.196 6.802 1.00 0.00 H new ATOM 634 N CYS A 40 -12.922 0.887 4.282 1.00 0.00 N ATOM 635 CA CYS A 40 -12.334 -0.302 3.697 1.00 0.00 C ATOM 636 C CYS A 40 -12.688 -1.539 4.500 1.00 0.00 C ATOM 637 O CYS A 40 -12.411 -1.623 5.701 1.00 0.00 O ATOM 638 CB CYS A 40 -10.819 -0.145 3.590 1.00 0.00 C ATOM 639 SG CYS A 40 -10.013 0.351 5.130 1.00 0.00 S ATOM 0 H CYS A 40 -12.647 1.067 5.247 1.00 0.00 H new ATOM 0 HA CYS A 40 -12.744 -0.427 2.695 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -10.390 -1.090 3.257 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -10.595 0.595 2.822 1.00 0.00 H new ATOM 0 HG CYS A 40 -10.622 -0.203 6.136 1.00 0.00 H new ATOM 645 N HIS A 41 -13.308 -2.495 3.833 1.00 0.00 N ATOM 646 CA HIS A 41 -13.707 -3.727 4.487 1.00 0.00 C ATOM 647 C HIS A 41 -12.579 -4.735 4.422 1.00 0.00 C ATOM 648 O HIS A 41 -11.639 -4.586 3.639 1.00 0.00 O ATOM 649 CB HIS A 41 -15.016 -4.280 3.880 1.00 0.00 C ATOM 650 CG HIS A 41 -14.905 -5.400 2.875 1.00 0.00 C ATOM 651 ND1 HIS A 41 -15.903 -6.330 2.703 1.00 0.00 N ATOM 652 CD2 HIS A 41 -13.957 -5.708 1.960 1.00 0.00 C ATOM 653 CE1 HIS A 41 -15.572 -7.152 1.729 1.00 0.00 C ATOM 654 NE2 HIS A 41 -14.400 -6.800 1.263 1.00 0.00 N ATOM 0 H HIS A 41 -13.545 -2.442 2.842 1.00 0.00 H new ATOM 0 HA HIS A 41 -13.912 -3.520 5.537 1.00 0.00 H new ATOM 0 HB2 HIS A 41 -15.646 -4.626 4.700 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -15.540 -3.452 3.403 1.00 0.00 H new ATOM 0 HD1 HIS A 41 -16.766 -6.376 3.245 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -13.023 -5.188 1.808 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -16.168 -7.979 1.373 1.00 0.00 H new ATOM 663 N ARG A 42 -12.700 -5.760 5.225 1.00 0.00 N ATOM 664 CA ARG A 42 -11.679 -6.784 5.315 1.00 0.00 C ATOM 665 C ARG A 42 -11.886 -7.821 4.223 1.00 0.00 C ATOM 666 O ARG A 42 -12.980 -8.364 4.065 1.00 0.00 O ATOM 667 CB ARG A 42 -11.699 -7.417 6.704 1.00 0.00 C ATOM 668 CG ARG A 42 -11.425 -6.411 7.807 1.00 0.00 C ATOM 669 CD ARG A 42 -11.524 -7.029 9.187 1.00 0.00 C ATOM 670 NE ARG A 42 -11.248 -6.045 10.231 1.00 0.00 N ATOM 671 CZ ARG A 42 -11.431 -6.256 11.532 1.00 0.00 C ATOM 672 NH1 ARG A 42 -11.918 -7.413 11.960 1.00 0.00 N ATOM 673 NH2 ARG A 42 -11.137 -5.301 12.402 1.00 0.00 N ATOM 0 H ARG A 42 -13.503 -5.913 5.835 1.00 0.00 H new ATOM 0 HA ARG A 42 -10.697 -6.335 5.166 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -12.670 -7.881 6.874 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -10.954 -8.211 6.748 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -10.429 -5.989 7.671 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -12.134 -5.587 7.729 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -12.521 -7.445 9.331 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -10.819 -7.856 9.269 1.00 0.00 H new ATOM 0 HE ARG A 42 -10.891 -5.134 9.943 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -12.154 -8.146 11.291 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -12.056 -7.570 12.958 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -10.772 -4.407 12.074 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -11.276 -5.460 13.400 1.00 0.00 H new ATOM 687 N ARG A 43 -10.838 -8.068 3.454 1.00 0.00 N ATOM 688 CA ARG A 43 -10.922 -8.942 2.299 1.00 0.00 C ATOM 689 C ARG A 43 -10.768 -10.398 2.706 1.00 0.00 C ATOM 690 O ARG A 43 -9.840 -10.760 3.433 1.00 0.00 O ATOM 691 CB ARG A 43 -9.855 -8.577 1.283 1.00 0.00 C ATOM 692 CG ARG A 43 -10.218 -8.995 -0.127 1.00 0.00 C ATOM 693 CD ARG A 43 -11.416 -8.237 -0.652 1.00 0.00 C ATOM 694 NE ARG A 43 -11.821 -8.697 -1.977 1.00 0.00 N ATOM 695 CZ ARG A 43 -11.594 -8.026 -3.108 1.00 0.00 C ATOM 696 NH1 ARG A 43 -10.883 -6.903 -3.094 1.00 0.00 N ATOM 697 NH2 ARG A 43 -12.063 -8.492 -4.258 1.00 0.00 N ATOM 0 H ARG A 43 -9.912 -7.671 3.612 1.00 0.00 H new ATOM 0 HA ARG A 43 -11.906 -8.810 1.849 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -9.691 -7.500 1.307 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -8.914 -9.049 1.566 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -9.366 -8.827 -0.786 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -10.429 -10.064 -0.145 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -12.249 -8.352 0.041 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -11.181 -7.173 -0.694 1.00 0.00 H new ATOM 0 HE ARG A 43 -12.310 -9.590 -2.043 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -10.507 -6.549 -2.215 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -10.714 -6.396 -3.963 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -12.596 -9.362 -4.277 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -11.891 -7.981 -5.124 1.00 0.00 H new ATOM 711 N ALA A 44 -11.687 -11.222 2.241 1.00 0.00 N ATOM 712 CA ALA A 44 -11.652 -12.647 2.506 1.00 0.00 C ATOM 713 C ALA A 44 -11.563 -13.413 1.194 1.00 0.00 C ATOM 714 O ALA A 44 -12.562 -13.567 0.487 1.00 0.00 O ATOM 715 CB ALA A 44 -12.885 -13.068 3.292 1.00 0.00 C ATOM 0 H ALA A 44 -12.478 -10.923 1.670 1.00 0.00 H new ATOM 0 HA ALA A 44 -10.771 -12.877 3.106 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -12.846 -14.140 3.484 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -12.913 -12.531 4.240 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -13.781 -12.835 2.716 1.00 0.00 H new ATOM 721 N ASN A 45 -10.363 -13.862 0.857 1.00 0.00 N ATOM 722 CA ASN A 45 -10.136 -14.566 -0.398 1.00 0.00 C ATOM 723 C ASN A 45 -10.687 -15.980 -0.325 1.00 0.00 C ATOM 724 O ASN A 45 -11.834 -16.193 -0.770 1.00 0.00 O ATOM 725 CB ASN A 45 -8.642 -14.599 -0.744 1.00 0.00 C ATOM 726 CG ASN A 45 -8.089 -13.233 -1.114 1.00 0.00 C ATOM 727 OD1 ASN A 45 -6.923 -12.932 -0.859 1.00 0.00 O ATOM 728 ND2 ASN A 45 -8.912 -12.399 -1.730 1.00 0.00 N ATOM 729 OXT ASN A 45 -9.982 -16.871 0.190 1.00 0.00 O ATOM 0 H ASN A 45 -9.530 -13.752 1.435 1.00 0.00 H new ATOM 0 HA ASN A 45 -10.661 -14.026 -1.186 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -8.086 -14.992 0.107 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -8.482 -15.287 -1.574 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -8.586 -11.474 -2.009 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -9.872 -12.682 -1.926 1.00 0.00 H new TER 736 ASN A 45