USER MOD reduce.3.24.130724 H: found=0, std=0, add=333, rem=0, adj=7 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 Single : A 1 MET CE :methyl -114:sc= -10.2! (180deg=-15.2!) USER MOD Single : A 1 MET N :NH3+ -172:sc= 0.397 (180deg=0.237) USER MOD Single : A 3 LYS NZ :NH3+ 144:sc= -0.357 (180deg=-2.22!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 12 LYS NZ :NH3+ -132:sc=-0.00878 (180deg=-0.347) USER MOD Single : B 16 THR OG1 : rot 89:sc= -4.86! USER MOD Single : B 18 HIS : no HD1:sc= -3.26! C(o=-3.3!,f=-6.4!) USER MOD Single : B 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 25 LYS NZ :NH3+ -128:sc= -0.125 (180deg=-0.87) USER MOD Single : B 34 LYS NZ :NH3+ -154:sc= -0.153 (180deg=-0.791) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 13.350 -5.617 10.368 1.00 0.00 N ATOM 2 CA MET A 1 12.485 -4.410 10.301 1.00 0.00 C ATOM 3 C MET A 1 11.364 -4.466 11.342 1.00 0.00 C ATOM 4 O MET A 1 11.541 -5.031 12.423 1.00 0.00 O ATOM 5 CB MET A 1 11.914 -4.288 8.889 1.00 0.00 C ATOM 6 CG MET A 1 12.099 -5.526 8.027 1.00 0.00 C ATOM 7 SD MET A 1 11.120 -6.930 8.598 1.00 0.00 S ATOM 8 CE MET A 1 9.591 -6.119 9.062 1.00 0.00 C ATOM 0 H1 MET A 1 14.175 -5.488 9.747 1.00 0.00 H new ATOM 0 H2 MET A 1 13.672 -5.759 11.347 1.00 0.00 H new ATOM 0 H3 MET A 1 12.809 -6.449 10.057 1.00 0.00 H new ATOM 0 HA MET A 1 13.085 -3.529 10.529 1.00 0.00 H new ATOM 0 HB2 MET A 1 10.849 -4.065 8.959 1.00 0.00 H new ATOM 0 HB3 MET A 1 12.385 -3.440 8.392 1.00 0.00 H new ATOM 0 HG2 MET A 1 11.824 -5.291 6.999 1.00 0.00 H new ATOM 0 HG3 MET A 1 13.153 -5.803 8.019 1.00 0.00 H new ATOM 0 HE1 MET A 1 9.449 -6.199 10.140 1.00 0.00 H new ATOM 0 HE2 MET A 1 9.636 -5.067 8.779 1.00 0.00 H new ATOM 0 HE3 MET A 1 8.756 -6.597 8.550 1.00 0.00 H new ATOM 20 N TRP A 2 10.224 -3.855 11.025 1.00 0.00 N ATOM 21 CA TRP A 2 9.091 -3.813 11.950 1.00 0.00 C ATOM 22 C TRP A 2 7.840 -4.460 11.356 1.00 0.00 C ATOM 23 O TRP A 2 7.441 -5.550 11.763 1.00 0.00 O ATOM 24 CB TRP A 2 8.785 -2.358 12.324 1.00 0.00 C ATOM 25 CG TRP A 2 9.800 -1.408 11.797 1.00 0.00 C ATOM 26 CD1 TRP A 2 10.843 -0.822 12.452 1.00 0.00 C ATOM 27 CD2 TRP A 2 9.854 -0.955 10.463 1.00 0.00 C ATOM 28 NE1 TRP A 2 11.548 -0.025 11.578 1.00 0.00 N ATOM 29 CE2 TRP A 2 10.949 -0.095 10.344 1.00 0.00 C ATOM 30 CE3 TRP A 2 9.064 -1.209 9.357 1.00 0.00 C ATOM 31 CZ2 TRP A 2 11.273 0.514 9.137 1.00 0.00 C ATOM 32 CZ3 TRP A 2 9.375 -0.614 8.168 1.00 0.00 C ATOM 33 CH2 TRP A 2 10.474 0.241 8.058 1.00 0.00 C ATOM 0 H TRP A 2 10.060 -3.383 10.136 1.00 0.00 H new ATOM 0 HA TRP A 2 9.369 -4.381 12.838 1.00 0.00 H new ATOM 0 HB2 TRP A 2 7.803 -2.086 11.938 1.00 0.00 H new ATOM 0 HB3 TRP A 2 8.737 -2.268 13.409 1.00 0.00 H new ATOM 0 HD1 TRP A 2 11.080 -0.962 13.496 1.00 0.00 H new ATOM 0 HE1 TRP A 2 12.376 0.525 11.808 1.00 0.00 H new ATOM 0 HE3 TRP A 2 8.213 -1.869 9.433 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 12.122 1.177 9.053 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 8.762 -0.807 7.300 1.00 0.00 H new ATOM 0 HH2 TRP A 2 10.698 0.696 7.104 1.00 0.00 H new ATOM 44 N LYS A 3 7.205 -3.760 10.416 1.00 0.00 N ATOM 45 CA LYS A 3 5.977 -4.245 9.793 1.00 0.00 C ATOM 46 C LYS A 3 6.114 -4.416 8.284 1.00 0.00 C ATOM 47 O LYS A 3 5.408 -5.224 7.685 1.00 0.00 O ATOM 48 CB LYS A 3 4.825 -3.288 10.105 1.00 0.00 C ATOM 49 CG LYS A 3 5.036 -1.870 9.591 1.00 0.00 C ATOM 50 CD LYS A 3 6.022 -1.099 10.437 1.00 0.00 C ATOM 51 CE LYS A 3 6.214 0.316 9.920 1.00 0.00 C ATOM 52 NZ LYS A 3 6.642 1.252 10.997 1.00 0.00 N ATOM 0 H LYS A 3 7.522 -2.854 10.070 1.00 0.00 H new ATOM 0 HA LYS A 3 5.770 -5.230 10.211 1.00 0.00 H new ATOM 0 HB2 LYS A 3 3.908 -3.687 9.671 1.00 0.00 H new ATOM 0 HB3 LYS A 3 4.678 -3.253 11.185 1.00 0.00 H new ATOM 0 HG2 LYS A 3 5.394 -1.907 8.562 1.00 0.00 H new ATOM 0 HG3 LYS A 3 4.081 -1.344 9.578 1.00 0.00 H new ATOM 0 HD2 LYS A 3 5.670 -1.066 11.468 1.00 0.00 H new ATOM 0 HD3 LYS A 3 6.981 -1.618 10.444 1.00 0.00 H new ATOM 0 HE2 LYS A 3 6.960 0.313 9.125 1.00 0.00 H new ATOM 0 HE3 LYS A 3 5.282 0.671 9.481 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 7.309 1.948 10.607 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 5.810 1.746 11.378 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 7.106 0.716 11.758 1.00 0.00 H new ATOM 66 N VAL A 4 7.010 -3.644 7.687 1.00 0.00 N ATOM 67 CA VAL A 4 7.249 -3.682 6.246 1.00 0.00 C ATOM 68 C VAL A 4 7.194 -5.097 5.693 1.00 0.00 C ATOM 69 O VAL A 4 6.625 -5.318 4.629 1.00 0.00 O ATOM 70 CB VAL A 4 8.610 -3.069 5.909 1.00 0.00 C ATOM 71 CG1 VAL A 4 9.630 -3.501 6.924 1.00 0.00 C ATOM 72 CG2 VAL A 4 9.078 -3.459 4.524 1.00 0.00 C ATOM 0 H VAL A 4 7.594 -2.972 8.185 1.00 0.00 H new ATOM 0 HA VAL A 4 6.453 -3.100 5.782 1.00 0.00 H new ATOM 0 HB VAL A 4 8.497 -1.985 5.931 1.00 0.00 H new ATOM 0 HG11 VAL A 4 10.597 -3.061 6.678 1.00 0.00 H new ATOM 0 HG12 VAL A 4 9.321 -3.168 7.915 1.00 0.00 H new ATOM 0 HG13 VAL A 4 9.713 -4.588 6.916 1.00 0.00 H new ATOM 0 HG21 VAL A 4 10.048 -3.002 4.326 1.00 0.00 H new ATOM 0 HG22 VAL A 4 9.168 -4.544 4.462 1.00 0.00 H new ATOM 0 HG23 VAL A 4 8.356 -3.112 3.785 1.00 0.00 H new ATOM 82 N GLY A 5 7.786 -6.042 6.421 1.00 0.00 N ATOM 83 CA GLY A 5 7.789 -7.427 5.986 1.00 0.00 C ATOM 84 C GLY A 5 6.551 -7.753 5.202 1.00 0.00 C ATOM 85 O GLY A 5 6.616 -8.351 4.129 1.00 0.00 O ATOM 0 H GLY A 5 8.264 -5.871 7.306 1.00 0.00 H new ATOM 0 HA2 GLY A 5 8.671 -7.617 5.374 1.00 0.00 H new ATOM 0 HA3 GLY A 5 7.856 -8.083 6.854 1.00 0.00 H new ATOM 89 N PHE A 6 5.419 -7.316 5.729 1.00 0.00 N ATOM 90 CA PHE A 6 4.163 -7.511 5.073 1.00 0.00 C ATOM 91 C PHE A 6 3.509 -6.175 4.785 1.00 0.00 C ATOM 92 O PHE A 6 2.501 -6.111 4.097 1.00 0.00 O ATOM 93 CB PHE A 6 3.239 -8.347 5.917 1.00 0.00 C ATOM 94 CG PHE A 6 3.929 -9.180 6.958 1.00 0.00 C ATOM 95 CD1 PHE A 6 4.473 -10.411 6.629 1.00 0.00 C ATOM 96 CD2 PHE A 6 4.031 -8.733 8.264 1.00 0.00 C ATOM 97 CE1 PHE A 6 5.105 -11.182 7.585 1.00 0.00 C ATOM 98 CE2 PHE A 6 4.663 -9.498 9.225 1.00 0.00 C ATOM 99 CZ PHE A 6 5.201 -10.725 8.885 1.00 0.00 C ATOM 0 H PHE A 6 5.358 -6.821 6.619 1.00 0.00 H new ATOM 0 HA PHE A 6 4.352 -8.034 4.136 1.00 0.00 H new ATOM 0 HB2 PHE A 6 2.524 -7.689 6.411 1.00 0.00 H new ATOM 0 HB3 PHE A 6 2.667 -9.006 5.264 1.00 0.00 H new ATOM 0 HD1 PHE A 6 4.402 -10.772 5.614 1.00 0.00 H new ATOM 0 HD2 PHE A 6 3.612 -7.775 8.535 1.00 0.00 H new ATOM 0 HE1 PHE A 6 5.523 -12.141 7.316 1.00 0.00 H new ATOM 0 HE2 PHE A 6 4.737 -9.138 10.241 1.00 0.00 H new ATOM 0 HZ PHE A 6 5.695 -11.325 9.634 1.00 0.00 H new ATOM 109 N PHE A 7 4.079 -5.107 5.328 1.00 0.00 N ATOM 110 CA PHE A 7 3.518 -3.783 5.127 1.00 0.00 C ATOM 111 C PHE A 7 3.856 -3.229 3.755 1.00 0.00 C ATOM 112 O PHE A 7 3.012 -2.627 3.090 1.00 0.00 O ATOM 113 CB PHE A 7 4.016 -2.840 6.209 1.00 0.00 C ATOM 114 CG PHE A 7 2.982 -2.526 7.242 1.00 0.00 C ATOM 115 CD1 PHE A 7 2.328 -3.539 7.917 1.00 0.00 C ATOM 116 CD2 PHE A 7 2.666 -1.213 7.535 1.00 0.00 C ATOM 117 CE1 PHE A 7 1.373 -3.249 8.872 1.00 0.00 C ATOM 118 CE2 PHE A 7 1.712 -0.913 8.486 1.00 0.00 C ATOM 119 CZ PHE A 7 1.063 -1.933 9.155 1.00 0.00 C ATOM 0 H PHE A 7 4.920 -5.133 5.904 1.00 0.00 H new ATOM 0 HA PHE A 7 2.433 -3.869 5.189 1.00 0.00 H new ATOM 0 HB2 PHE A 7 4.884 -3.284 6.697 1.00 0.00 H new ATOM 0 HB3 PHE A 7 4.351 -1.912 5.746 1.00 0.00 H new ATOM 0 HD1 PHE A 7 2.566 -4.569 7.695 1.00 0.00 H new ATOM 0 HD2 PHE A 7 3.171 -0.413 7.014 1.00 0.00 H new ATOM 0 HE1 PHE A 7 0.870 -4.049 9.396 1.00 0.00 H new ATOM 0 HE2 PHE A 7 1.473 0.117 8.707 1.00 0.00 H new ATOM 0 HZ PHE A 7 0.314 -1.702 9.898 1.00 0.00 H new ATOM 129 N LYS A 8 5.091 -3.437 3.339 1.00 0.00 N ATOM 130 CA LYS A 8 5.555 -2.965 2.047 1.00 0.00 C ATOM 131 C LYS A 8 4.633 -3.469 0.944 1.00 0.00 C ATOM 132 O LYS A 8 4.547 -2.886 -0.136 1.00 0.00 O ATOM 133 CB LYS A 8 6.964 -3.485 1.805 1.00 0.00 C ATOM 134 CG LYS A 8 6.988 -4.981 1.593 1.00 0.00 C ATOM 135 CD LYS A 8 8.179 -5.633 2.264 1.00 0.00 C ATOM 136 CE LYS A 8 8.408 -7.029 1.722 1.00 0.00 C ATOM 137 NZ LYS A 8 9.675 -7.123 0.948 1.00 0.00 N ATOM 0 H LYS A 8 5.797 -3.934 3.882 1.00 0.00 H new ATOM 0 HA LYS A 8 5.554 -1.875 2.039 1.00 0.00 H new ATOM 0 HB2 LYS A 8 7.388 -2.989 0.932 1.00 0.00 H new ATOM 0 HB3 LYS A 8 7.596 -3.229 2.656 1.00 0.00 H new ATOM 0 HG2 LYS A 8 6.069 -5.417 1.984 1.00 0.00 H new ATOM 0 HG3 LYS A 8 7.013 -5.195 0.524 1.00 0.00 H new ATOM 0 HD2 LYS A 8 9.070 -5.026 2.103 1.00 0.00 H new ATOM 0 HD3 LYS A 8 8.015 -5.679 3.341 1.00 0.00 H new ATOM 0 HE2 LYS A 8 8.434 -7.739 2.548 1.00 0.00 H new ATOM 0 HE3 LYS A 8 7.571 -7.312 1.084 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 9.795 -8.094 0.594 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 9.641 -6.464 0.144 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 10.477 -6.877 1.563 1.00 0.00 H new ATOM 151 N ARG A 9 3.954 -4.576 1.236 1.00 0.00 N ATOM 152 CA ARG A 9 3.035 -5.193 0.293 1.00 0.00 C ATOM 153 C ARG A 9 1.590 -4.954 0.719 1.00 0.00 C ATOM 154 O ARG A 9 0.828 -4.274 0.032 1.00 0.00 O ATOM 155 CB ARG A 9 3.295 -6.699 0.205 1.00 0.00 C ATOM 156 CG ARG A 9 4.746 -7.092 0.420 1.00 0.00 C ATOM 157 CD ARG A 9 4.914 -7.912 1.688 1.00 0.00 C ATOM 158 NE ARG A 9 4.650 -9.330 1.462 1.00 0.00 N ATOM 159 CZ ARG A 9 3.634 -9.988 2.013 1.00 0.00 C ATOM 160 NH1 ARG A 9 2.789 -9.357 2.818 1.00 0.00 N ATOM 161 NH2 ARG A 9 3.461 -11.278 1.757 1.00 0.00 N ATOM 0 H ARG A 9 4.027 -5.065 2.128 1.00 0.00 H new ATOM 0 HA ARG A 9 3.199 -4.740 -0.685 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.679 -7.207 0.947 1.00 0.00 H new ATOM 0 HB3 ARG A 9 2.975 -7.055 -0.774 1.00 0.00 H new ATOM 0 HG2 ARG A 9 5.100 -7.666 -0.436 1.00 0.00 H new ATOM 0 HG3 ARG A 9 5.363 -6.195 0.480 1.00 0.00 H new ATOM 0 HD2 ARG A 9 5.928 -7.788 2.068 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.238 -7.535 2.455 1.00 0.00 H new ATOM 0 HE ARG A 9 5.280 -9.845 0.847 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.918 -8.365 3.016 1.00 0.00 H new ATOM 0 HH12 ARG A 9 2.011 -9.864 3.239 1.00 0.00 H new ATOM 0 HH21 ARG A 9 4.107 -11.766 1.137 1.00 0.00 H new ATOM 0 HH22 ARG A 9 2.682 -11.782 2.180 1.00 0.00 H new ATOM 175 N ASN A 10 1.225 -5.531 1.863 1.00 0.00 N ATOM 176 CA ASN A 10 -0.125 -5.406 2.402 1.00 0.00 C ATOM 177 C ASN A 10 -0.484 -3.952 2.700 1.00 0.00 C ATOM 178 O ASN A 10 -1.050 -3.256 1.856 1.00 0.00 O ATOM 179 CB ASN A 10 -0.267 -6.245 3.659 1.00 0.00 C ATOM 180 CG ASN A 10 -1.341 -7.305 3.530 1.00 0.00 C ATOM 181 OD1 ASN A 10 -2.480 -7.108 3.953 1.00 0.00 O ATOM 182 ND2 ASN A 10 -0.980 -8.439 2.943 1.00 0.00 N ATOM 0 H ASN A 10 1.853 -6.094 2.437 1.00 0.00 H new ATOM 0 HA ASN A 10 -0.818 -5.770 1.643 1.00 0.00 H new ATOM 0 HB2 ASN A 10 0.687 -6.724 3.882 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -0.502 -5.595 4.502 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -1.658 -9.192 2.827 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -0.024 -8.558 2.608 1.00 0.00 H new ATOM 189 N ARG A 11 -0.157 -3.504 3.910 1.00 0.00 N ATOM 190 CA ARG A 11 -0.449 -2.139 4.333 1.00 0.00 C ATOM 191 C ARG A 11 0.373 -1.127 3.542 1.00 0.00 C ATOM 192 O ARG A 11 1.455 -0.733 4.026 1.00 0.00 O ATOM 193 CB ARG A 11 -0.175 -1.983 5.828 1.00 0.00 C ATOM 194 CG ARG A 11 -1.361 -2.344 6.707 1.00 0.00 C ATOM 195 CD ARG A 11 -1.713 -3.821 6.597 1.00 0.00 C ATOM 196 NE ARG A 11 -0.635 -4.680 7.076 1.00 0.00 N ATOM 197 CZ ARG A 11 -0.803 -5.639 7.982 1.00 0.00 C ATOM 198 NH1 ARG A 11 -2.000 -5.850 8.514 1.00 0.00 N ATOM 199 NH2 ARG A 11 0.226 -6.386 8.358 1.00 0.00 N ATOM 200 OXT ARG A 11 -0.077 -0.731 2.446 1.00 0.00 O ATOM 0 H ARG A 11 0.312 -4.070 4.617 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.504 -1.944 4.138 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.673 -2.612 6.101 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.115 -0.952 6.030 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -1.133 -2.100 7.745 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -2.223 -1.742 6.420 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -2.618 -4.021 7.171 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -1.935 -4.064 5.558 1.00 0.00 H new ATOM 0 HE ARG A 11 0.300 -4.537 6.694 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -2.793 -5.276 8.228 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -2.127 -6.586 9.209 1.00 0.00 H new ATOM 0 HH21 ARG A 11 1.148 -6.225 7.952 1.00 0.00 H new ATOM 0 HH22 ARG A 11 0.096 -7.121 9.053 1.00 0.00 H new TER 214 ARG A 11 ATOM 215 N LYS B 12 10.784 0.844 1.649 1.00 0.00 N ATOM 216 CA LYS B 12 9.534 0.495 2.373 1.00 0.00 C ATOM 217 C LYS B 12 8.889 1.734 2.980 1.00 0.00 C ATOM 218 O LYS B 12 7.696 1.736 3.284 1.00 0.00 O ATOM 219 CB LYS B 12 9.874 -0.519 3.472 1.00 0.00 C ATOM 220 CG LYS B 12 10.270 0.112 4.797 1.00 0.00 C ATOM 221 CD LYS B 12 11.620 0.808 4.705 1.00 0.00 C ATOM 222 CE LYS B 12 12.744 -0.187 4.474 1.00 0.00 C ATOM 223 NZ LYS B 12 12.859 -1.167 5.590 1.00 0.00 N ATOM 0 HA LYS B 12 8.820 0.063 1.672 1.00 0.00 H new ATOM 0 HB2 LYS B 12 9.012 -1.167 3.633 1.00 0.00 H new ATOM 0 HB3 LYS B 12 10.690 -1.154 3.126 1.00 0.00 H new ATOM 0 HG2 LYS B 12 9.509 0.831 5.100 1.00 0.00 H new ATOM 0 HG3 LYS B 12 10.308 -0.656 5.569 1.00 0.00 H new ATOM 0 HD2 LYS B 12 11.602 1.534 3.892 1.00 0.00 H new ATOM 0 HD3 LYS B 12 11.808 1.364 5.624 1.00 0.00 H new ATOM 0 HE2 LYS B 12 12.570 -0.720 3.540 1.00 0.00 H new ATOM 0 HE3 LYS B 12 13.686 0.350 4.364 1.00 0.00 H new ATOM 0 HZ1 LYS B 12 13.853 -1.240 5.887 1.00 0.00 H new ATOM 0 HZ2 LYS B 12 12.280 -0.848 6.393 1.00 0.00 H new ATOM 0 HZ3 LYS B 12 12.524 -2.098 5.270 1.00 0.00 H new ATOM 239 N LEU B 13 9.681 2.785 3.160 1.00 0.00 N ATOM 240 CA LEU B 13 9.172 4.021 3.737 1.00 0.00 C ATOM 241 C LEU B 13 8.413 4.836 2.696 1.00 0.00 C ATOM 242 O LEU B 13 8.380 6.066 2.748 1.00 0.00 O ATOM 243 CB LEU B 13 10.303 4.844 4.352 1.00 0.00 C ATOM 244 CG LEU B 13 9.964 5.476 5.704 1.00 0.00 C ATOM 245 CD1 LEU B 13 10.743 4.802 6.824 1.00 0.00 C ATOM 246 CD2 LEU B 13 10.237 6.971 5.678 1.00 0.00 C ATOM 0 H LEU B 13 10.671 2.805 2.916 1.00 0.00 H new ATOM 0 HA LEU B 13 8.476 3.757 4.533 1.00 0.00 H new ATOM 0 HB2 LEU B 13 11.177 4.204 4.473 1.00 0.00 H new ATOM 0 HB3 LEU B 13 10.581 5.635 3.655 1.00 0.00 H new ATOM 0 HG LEU B 13 8.901 5.327 5.895 1.00 0.00 H new ATOM 0 HD11 LEU B 13 10.487 5.267 7.776 1.00 0.00 H new ATOM 0 HD12 LEU B 13 10.489 3.743 6.857 1.00 0.00 H new ATOM 0 HD13 LEU B 13 11.812 4.913 6.642 1.00 0.00 H new ATOM 0 HD21 LEU B 13 9.990 7.403 6.648 1.00 0.00 H new ATOM 0 HD22 LEU B 13 11.291 7.145 5.461 1.00 0.00 H new ATOM 0 HD23 LEU B 13 9.626 7.439 4.906 1.00 0.00 H new ATOM 258 N LEU B 14 7.787 4.127 1.768 1.00 0.00 N ATOM 259 CA LEU B 14 6.998 4.745 0.714 1.00 0.00 C ATOM 260 C LEU B 14 5.637 4.062 0.643 1.00 0.00 C ATOM 261 O LEU B 14 4.644 4.656 0.226 1.00 0.00 O ATOM 262 CB LEU B 14 7.732 4.650 -0.633 1.00 0.00 C ATOM 263 CG LEU B 14 6.867 4.263 -1.837 1.00 0.00 C ATOM 264 CD1 LEU B 14 6.071 5.461 -2.331 1.00 0.00 C ATOM 265 CD2 LEU B 14 7.731 3.699 -2.955 1.00 0.00 C ATOM 0 H LEU B 14 7.812 3.108 1.725 1.00 0.00 H new ATOM 0 HA LEU B 14 6.854 5.802 0.938 1.00 0.00 H new ATOM 0 HB2 LEU B 14 8.199 5.613 -0.840 1.00 0.00 H new ATOM 0 HB3 LEU B 14 8.536 3.920 -0.537 1.00 0.00 H new ATOM 0 HG LEU B 14 6.165 3.491 -1.521 1.00 0.00 H new ATOM 0 HD11 LEU B 14 5.463 5.166 -3.186 1.00 0.00 H new ATOM 0 HD12 LEU B 14 5.423 5.822 -1.532 1.00 0.00 H new ATOM 0 HD13 LEU B 14 6.756 6.255 -2.629 1.00 0.00 H new ATOM 0 HD21 LEU B 14 7.100 3.430 -3.802 1.00 0.00 H new ATOM 0 HD22 LEU B 14 8.457 4.450 -3.268 1.00 0.00 H new ATOM 0 HD23 LEU B 14 8.256 2.813 -2.597 1.00 0.00 H new ATOM 277 N ILE B 15 5.609 2.803 1.068 1.00 0.00 N ATOM 278 CA ILE B 15 4.382 2.019 1.075 1.00 0.00 C ATOM 279 C ILE B 15 4.059 1.516 2.481 1.00 0.00 C ATOM 280 O ILE B 15 3.023 1.848 3.046 1.00 0.00 O ATOM 281 CB ILE B 15 4.479 0.819 0.108 1.00 0.00 C ATOM 282 CG1 ILE B 15 3.483 -0.280 0.490 1.00 0.00 C ATOM 283 CG2 ILE B 15 5.898 0.267 0.087 1.00 0.00 C ATOM 284 CD1 ILE B 15 2.053 0.197 0.558 1.00 0.00 C ATOM 0 H ILE B 15 6.428 2.303 1.414 1.00 0.00 H new ATOM 0 HA ILE B 15 3.579 2.676 0.740 1.00 0.00 H new ATOM 0 HB ILE B 15 4.225 1.171 -0.892 1.00 0.00 H new ATOM 0 HG12 ILE B 15 3.553 -1.090 -0.236 1.00 0.00 H new ATOM 0 HG13 ILE B 15 3.765 -0.694 1.458 1.00 0.00 H new ATOM 0 HG21 ILE B 15 5.949 -0.578 -0.599 1.00 0.00 H new ATOM 0 HG22 ILE B 15 6.586 1.045 -0.243 1.00 0.00 H new ATOM 0 HG23 ILE B 15 6.175 -0.061 1.089 1.00 0.00 H new ATOM 0 HD11 ILE B 15 1.405 -0.635 0.834 1.00 0.00 H new ATOM 0 HD12 ILE B 15 1.968 0.987 1.305 1.00 0.00 H new ATOM 0 HD13 ILE B 15 1.752 0.584 -0.415 1.00 0.00 H new ATOM 296 N THR B 16 4.955 0.699 3.021 1.00 0.00 N ATOM 297 CA THR B 16 4.791 0.118 4.351 1.00 0.00 C ATOM 298 C THR B 16 4.204 1.117 5.342 1.00 0.00 C ATOM 299 O THR B 16 3.027 1.066 5.699 1.00 0.00 O ATOM 300 CB THR B 16 6.160 -0.354 4.870 1.00 0.00 C ATOM 301 OG1 THR B 16 6.524 -1.589 4.296 1.00 0.00 O ATOM 302 CG2 THR B 16 6.230 -0.511 6.377 1.00 0.00 C ATOM 0 H THR B 16 5.816 0.420 2.551 1.00 0.00 H new ATOM 0 HA THR B 16 4.098 -0.719 4.265 1.00 0.00 H new ATOM 0 HB THR B 16 6.849 0.438 4.577 1.00 0.00 H new ATOM 0 HG1 THR B 16 7.010 -1.431 3.460 1.00 0.00 H new ATOM 0 HG21 THR B 16 7.227 -0.846 6.662 1.00 0.00 H new ATOM 0 HG22 THR B 16 6.020 0.447 6.853 1.00 0.00 H new ATOM 0 HG23 THR B 16 5.494 -1.246 6.701 1.00 0.00 H new ATOM 310 N ILE B 17 5.075 1.986 5.799 1.00 0.00 N ATOM 311 CA ILE B 17 4.767 3.000 6.790 1.00 0.00 C ATOM 312 C ILE B 17 4.137 4.252 6.189 1.00 0.00 C ATOM 313 O ILE B 17 3.204 4.824 6.754 1.00 0.00 O ATOM 314 CB ILE B 17 6.080 3.400 7.470 1.00 0.00 C ATOM 315 CG1 ILE B 17 5.888 4.614 8.380 1.00 0.00 C ATOM 316 CG2 ILE B 17 7.118 3.680 6.391 1.00 0.00 C ATOM 317 CD1 ILE B 17 5.297 4.260 9.724 1.00 0.00 C ATOM 0 H ILE B 17 6.045 2.011 5.485 1.00 0.00 H new ATOM 0 HA ILE B 17 4.044 2.578 7.488 1.00 0.00 H new ATOM 0 HB ILE B 17 6.423 2.583 8.105 1.00 0.00 H new ATOM 0 HG12 ILE B 17 6.850 5.103 8.531 1.00 0.00 H new ATOM 0 HG13 ILE B 17 5.238 5.334 7.883 1.00 0.00 H new ATOM 0 HG21 ILE B 17 8.060 3.967 6.858 1.00 0.00 H new ATOM 0 HG22 ILE B 17 7.269 2.783 5.790 1.00 0.00 H new ATOM 0 HG23 ILE B 17 6.769 4.491 5.752 1.00 0.00 H new ATOM 0 HD11 ILE B 17 5.186 5.164 10.322 1.00 0.00 H new ATOM 0 HD12 ILE B 17 4.321 3.797 9.582 1.00 0.00 H new ATOM 0 HD13 ILE B 17 5.957 3.563 10.240 1.00 0.00 H new ATOM 329 N HIS B 18 4.683 4.690 5.067 1.00 0.00 N ATOM 330 CA HIS B 18 4.224 5.896 4.403 1.00 0.00 C ATOM 331 C HIS B 18 2.743 5.817 4.039 1.00 0.00 C ATOM 332 O HIS B 18 2.109 6.835 3.772 1.00 0.00 O ATOM 333 CB HIS B 18 5.078 6.142 3.156 1.00 0.00 C ATOM 334 CG HIS B 18 4.414 6.994 2.125 1.00 0.00 C ATOM 335 ND1 HIS B 18 3.355 6.543 1.381 1.00 0.00 N ATOM 336 CD2 HIS B 18 4.648 8.265 1.721 1.00 0.00 C ATOM 337 CE1 HIS B 18 2.958 7.495 0.556 1.00 0.00 C ATOM 338 NE2 HIS B 18 3.726 8.554 0.743 1.00 0.00 N ATOM 0 H HIS B 18 5.454 4.221 4.593 1.00 0.00 H new ATOM 0 HA HIS B 18 4.335 6.733 5.093 1.00 0.00 H new ATOM 0 HB2 HIS B 18 6.013 6.615 3.456 1.00 0.00 H new ATOM 0 HB3 HIS B 18 5.335 5.182 2.709 1.00 0.00 H new ATOM 0 HD2 HIS B 18 5.414 8.927 2.096 1.00 0.00 H new ATOM 0 HE1 HIS B 18 2.145 7.421 -0.151 1.00 0.00 H new ATOM 0 HE2 HIS B 18 3.648 9.440 0.244 1.00 0.00 H new ATOM 347 N ASP B 19 2.193 4.615 4.017 1.00 0.00 N ATOM 348 CA ASP B 19 0.791 4.444 3.670 1.00 0.00 C ATOM 349 C ASP B 19 -0.120 4.942 4.783 1.00 0.00 C ATOM 350 O ASP B 19 -1.199 5.469 4.517 1.00 0.00 O ATOM 351 CB ASP B 19 0.503 2.988 3.341 1.00 0.00 C ATOM 352 CG ASP B 19 -0.980 2.685 3.255 1.00 0.00 C ATOM 353 OD1 ASP B 19 -1.680 3.359 2.470 1.00 0.00 O ATOM 354 OD2 ASP B 19 -1.442 1.771 3.971 1.00 0.00 O ATOM 0 H ASP B 19 2.689 3.750 4.233 1.00 0.00 H new ATOM 0 HA ASP B 19 0.584 5.046 2.785 1.00 0.00 H new ATOM 0 HB2 ASP B 19 0.976 2.735 2.392 1.00 0.00 H new ATOM 0 HB3 ASP B 19 0.955 2.352 4.102 1.00 0.00 H new ATOM 359 N ARG B 20 0.322 4.805 6.029 1.00 0.00 N ATOM 360 CA ARG B 20 -0.468 5.282 7.160 1.00 0.00 C ATOM 361 C ARG B 20 -0.560 6.802 7.106 1.00 0.00 C ATOM 362 O ARG B 20 -1.243 7.434 7.913 1.00 0.00 O ATOM 363 CB ARG B 20 0.152 4.833 8.489 1.00 0.00 C ATOM 364 CG ARG B 20 0.853 3.485 8.413 1.00 0.00 C ATOM 365 CD ARG B 20 1.713 3.231 9.642 1.00 0.00 C ATOM 366 NE ARG B 20 0.962 3.402 10.882 1.00 0.00 N ATOM 367 CZ ARG B 20 0.356 2.407 11.523 1.00 0.00 C ATOM 368 NH1 ARG B 20 0.408 1.172 11.039 1.00 0.00 N ATOM 369 NH2 ARG B 20 -0.303 2.646 12.647 1.00 0.00 N ATOM 0 H ARG B 20 1.211 4.373 6.280 1.00 0.00 H new ATOM 0 HA ARG B 20 -1.469 4.855 7.096 1.00 0.00 H new ATOM 0 HB2 ARG B 20 0.867 5.586 8.819 1.00 0.00 H new ATOM 0 HB3 ARG B 20 -0.630 4.783 9.246 1.00 0.00 H new ATOM 0 HG2 ARG B 20 0.110 2.693 8.318 1.00 0.00 H new ATOM 0 HG3 ARG B 20 1.475 3.448 7.519 1.00 0.00 H new ATOM 0 HD2 ARG B 20 2.116 2.219 9.599 1.00 0.00 H new ATOM 0 HD3 ARG B 20 2.563 3.913 9.636 1.00 0.00 H new ATOM 0 HE ARG B 20 0.898 4.339 11.280 1.00 0.00 H new ATOM 0 HH11 ARG B 20 0.914 0.984 10.173 1.00 0.00 H new ATOM 0 HH12 ARG B 20 -0.058 0.411 11.533 1.00 0.00 H new ATOM 0 HH21 ARG B 20 -0.346 3.594 13.021 1.00 0.00 H new ATOM 0 HH22 ARG B 20 -0.768 1.882 13.138 1.00 0.00 H new ATOM 383 N LYS B 21 0.140 7.370 6.129 1.00 0.00 N ATOM 384 CA LYS B 21 0.170 8.806 5.911 1.00 0.00 C ATOM 385 C LYS B 21 -0.964 9.232 4.990 1.00 0.00 C ATOM 386 O LYS B 21 -1.756 10.115 5.317 1.00 0.00 O ATOM 387 CB LYS B 21 1.497 9.186 5.264 1.00 0.00 C ATOM 388 CG LYS B 21 2.698 8.919 6.144 1.00 0.00 C ATOM 389 CD LYS B 21 3.995 9.118 5.381 1.00 0.00 C ATOM 390 CE LYS B 21 4.375 10.587 5.297 1.00 0.00 C ATOM 391 NZ LYS B 21 5.175 11.023 6.475 1.00 0.00 N ATOM 0 H LYS B 21 0.704 6.841 5.464 1.00 0.00 H new ATOM 0 HA LYS B 21 0.056 9.308 6.872 1.00 0.00 H new ATOM 0 HB2 LYS B 21 1.609 8.632 4.332 1.00 0.00 H new ATOM 0 HB3 LYS B 21 1.475 10.244 5.005 1.00 0.00 H new ATOM 0 HG2 LYS B 21 2.675 9.585 7.007 1.00 0.00 H new ATOM 0 HG3 LYS B 21 2.652 7.900 6.527 1.00 0.00 H new ATOM 0 HD2 LYS B 21 4.795 8.562 5.871 1.00 0.00 H new ATOM 0 HD3 LYS B 21 3.893 8.710 4.375 1.00 0.00 H new ATOM 0 HE2 LYS B 21 4.946 10.762 4.385 1.00 0.00 H new ATOM 0 HE3 LYS B 21 3.471 11.192 5.228 1.00 0.00 H new ATOM 0 HZ1 LYS B 21 5.414 12.031 6.379 1.00 0.00 H new ATOM 0 HZ2 LYS B 21 4.621 10.880 7.343 1.00 0.00 H new ATOM 0 HZ3 LYS B 21 6.050 10.463 6.527 1.00 0.00 H new ATOM 405 N GLU B 22 -1.005 8.600 3.823 1.00 0.00 N ATOM 406 CA GLU B 22 -2.007 8.894 2.806 1.00 0.00 C ATOM 407 C GLU B 22 -3.429 8.670 3.306 1.00 0.00 C ATOM 408 O GLU B 22 -3.935 9.418 4.143 1.00 0.00 O ATOM 409 CB GLU B 22 -1.770 8.035 1.560 1.00 0.00 C ATOM 410 CG GLU B 22 -1.262 6.634 1.864 1.00 0.00 C ATOM 411 CD GLU B 22 -1.273 5.737 0.643 1.00 0.00 C ATOM 412 OE1 GLU B 22 -2.351 5.581 0.030 1.00 0.00 O ATOM 413 OE2 GLU B 22 -0.205 5.191 0.297 1.00 0.00 O ATOM 0 H GLU B 22 -0.345 7.870 3.555 1.00 0.00 H new ATOM 0 HA GLU B 22 -1.901 9.950 2.559 1.00 0.00 H new ATOM 0 HB2 GLU B 22 -2.702 7.959 1.000 1.00 0.00 H new ATOM 0 HB3 GLU B 22 -1.051 8.539 0.915 1.00 0.00 H new ATOM 0 HG2 GLU B 22 -0.247 6.696 2.257 1.00 0.00 H new ATOM 0 HG3 GLU B 22 -1.879 6.188 2.644 1.00 0.00 H new ATOM 420 N PHE B 23 -4.077 7.651 2.753 1.00 0.00 N ATOM 421 CA PHE B 23 -5.447 7.332 3.093 1.00 0.00 C ATOM 422 C PHE B 23 -5.566 5.918 3.660 1.00 0.00 C ATOM 423 O PHE B 23 -6.500 5.186 3.328 1.00 0.00 O ATOM 424 CB PHE B 23 -6.301 7.469 1.832 1.00 0.00 C ATOM 425 CG PHE B 23 -7.256 8.634 1.846 1.00 0.00 C ATOM 426 CD1 PHE B 23 -6.988 9.770 2.599 1.00 0.00 C ATOM 427 CD2 PHE B 23 -8.419 8.595 1.095 1.00 0.00 C ATOM 428 CE1 PHE B 23 -7.863 10.839 2.601 1.00 0.00 C ATOM 429 CE2 PHE B 23 -9.298 9.661 1.094 1.00 0.00 C ATOM 430 CZ PHE B 23 -9.020 10.784 1.848 1.00 0.00 C ATOM 0 H PHE B 23 -3.664 7.028 2.059 1.00 0.00 H new ATOM 0 HA PHE B 23 -5.794 8.020 3.863 1.00 0.00 H new ATOM 0 HB2 PHE B 23 -5.641 7.568 0.971 1.00 0.00 H new ATOM 0 HB3 PHE B 23 -6.871 6.550 1.693 1.00 0.00 H new ATOM 0 HD1 PHE B 23 -6.085 9.818 3.190 1.00 0.00 H new ATOM 0 HD2 PHE B 23 -8.642 7.720 0.502 1.00 0.00 H new ATOM 0 HE1 PHE B 23 -7.643 11.717 3.191 1.00 0.00 H new ATOM 0 HE2 PHE B 23 -10.202 9.616 0.504 1.00 0.00 H new ATOM 0 HZ PHE B 23 -9.706 11.618 1.849 1.00 0.00 H new ATOM 440 N ALA B 24 -4.619 5.534 4.514 1.00 0.00 N ATOM 441 CA ALA B 24 -4.634 4.203 5.114 1.00 0.00 C ATOM 442 C ALA B 24 -5.736 4.083 6.159 1.00 0.00 C ATOM 443 O ALA B 24 -5.872 3.049 6.813 1.00 0.00 O ATOM 444 CB ALA B 24 -3.287 3.867 5.733 1.00 0.00 C ATOM 0 H ALA B 24 -3.837 6.121 4.804 1.00 0.00 H new ATOM 0 HA ALA B 24 -4.836 3.488 4.317 1.00 0.00 H new ATOM 0 HB1 ALA B 24 -3.327 2.870 6.172 1.00 0.00 H new ATOM 0 HB2 ALA B 24 -2.516 3.893 4.963 1.00 0.00 H new ATOM 0 HB3 ALA B 24 -3.051 4.596 6.508 1.00 0.00 H new ATOM 450 N LYS B 25 -6.524 5.142 6.307 1.00 0.00 N ATOM 451 CA LYS B 25 -7.618 5.142 7.271 1.00 0.00 C ATOM 452 C LYS B 25 -8.624 4.056 6.909 1.00 0.00 C ATOM 453 O LYS B 25 -9.049 3.276 7.763 1.00 0.00 O ATOM 454 CB LYS B 25 -8.314 6.510 7.328 1.00 0.00 C ATOM 455 CG LYS B 25 -7.775 7.533 6.335 1.00 0.00 C ATOM 456 CD LYS B 25 -6.467 8.145 6.814 1.00 0.00 C ATOM 457 CE LYS B 25 -6.703 9.376 7.674 1.00 0.00 C ATOM 458 NZ LYS B 25 -7.437 10.440 6.934 1.00 0.00 N ATOM 0 H LYS B 25 -6.427 6.007 5.775 1.00 0.00 H new ATOM 0 HA LYS B 25 -7.202 4.938 8.258 1.00 0.00 H new ATOM 0 HB2 LYS B 25 -9.379 6.370 7.144 1.00 0.00 H new ATOM 0 HB3 LYS B 25 -8.215 6.913 8.336 1.00 0.00 H new ATOM 0 HG2 LYS B 25 -7.621 7.055 5.368 1.00 0.00 H new ATOM 0 HG3 LYS B 25 -8.513 8.321 6.187 1.00 0.00 H new ATOM 0 HD2 LYS B 25 -5.906 7.405 7.385 1.00 0.00 H new ATOM 0 HD3 LYS B 25 -5.855 8.414 5.953 1.00 0.00 H new ATOM 0 HE2 LYS B 25 -7.269 9.095 8.562 1.00 0.00 H new ATOM 0 HE3 LYS B 25 -5.745 9.768 8.017 1.00 0.00 H new ATOM 0 HZ1 LYS B 25 -6.917 11.338 7.010 1.00 0.00 H new ATOM 0 HZ2 LYS B 25 -7.520 10.172 5.932 1.00 0.00 H new ATOM 0 HZ3 LYS B 25 -8.387 10.554 7.342 1.00 0.00 H new ATOM 472 N PHE B 26 -8.989 4.006 5.633 1.00 0.00 N ATOM 473 CA PHE B 26 -9.929 3.007 5.140 1.00 0.00 C ATOM 474 C PHE B 26 -9.291 2.164 4.054 1.00 0.00 C ATOM 475 O PHE B 26 -9.955 1.357 3.409 1.00 0.00 O ATOM 476 CB PHE B 26 -11.210 3.665 4.616 1.00 0.00 C ATOM 477 CG PHE B 26 -11.158 5.166 4.599 1.00 0.00 C ATOM 478 CD1 PHE B 26 -10.313 5.831 3.727 1.00 0.00 C ATOM 479 CD2 PHE B 26 -11.949 5.909 5.458 1.00 0.00 C ATOM 480 CE1 PHE B 26 -10.260 7.209 3.709 1.00 0.00 C ATOM 481 CE2 PHE B 26 -11.901 7.289 5.445 1.00 0.00 C ATOM 482 CZ PHE B 26 -11.054 7.941 4.570 1.00 0.00 C ATOM 0 H PHE B 26 -8.646 4.649 4.919 1.00 0.00 H new ATOM 0 HA PHE B 26 -10.196 2.359 5.975 1.00 0.00 H new ATOM 0 HB2 PHE B 26 -11.404 3.306 3.605 1.00 0.00 H new ATOM 0 HB3 PHE B 26 -12.050 3.347 5.234 1.00 0.00 H new ATOM 0 HD1 PHE B 26 -9.688 5.264 3.053 1.00 0.00 H new ATOM 0 HD2 PHE B 26 -12.611 5.404 6.146 1.00 0.00 H new ATOM 0 HE1 PHE B 26 -9.598 7.715 3.022 1.00 0.00 H new ATOM 0 HE2 PHE B 26 -12.525 7.858 6.118 1.00 0.00 H new ATOM 0 HZ PHE B 26 -11.013 9.020 4.559 1.00 0.00 H new ATOM 492 N GLU B 27 -7.994 2.353 3.862 1.00 0.00 N ATOM 493 CA GLU B 27 -7.260 1.608 2.855 1.00 0.00 C ATOM 494 C GLU B 27 -7.093 0.154 3.264 1.00 0.00 C ATOM 495 O GLU B 27 -6.409 -0.621 2.595 1.00 0.00 O ATOM 496 CB GLU B 27 -5.905 2.252 2.619 1.00 0.00 C ATOM 497 CG GLU B 27 -5.828 2.972 1.294 1.00 0.00 C ATOM 498 CD GLU B 27 -4.687 2.463 0.439 1.00 0.00 C ATOM 499 OE1 GLU B 27 -4.466 1.234 0.415 1.00 0.00 O ATOM 500 OE2 GLU B 27 -4.012 3.293 -0.205 1.00 0.00 O ATOM 0 H GLU B 27 -7.429 3.017 4.392 1.00 0.00 H new ATOM 0 HA GLU B 27 -7.831 1.631 1.927 1.00 0.00 H new ATOM 0 HB2 GLU B 27 -5.696 2.957 3.424 1.00 0.00 H new ATOM 0 HB3 GLU B 27 -5.131 1.486 2.658 1.00 0.00 H new ATOM 0 HG2 GLU B 27 -6.768 2.845 0.757 1.00 0.00 H new ATOM 0 HG3 GLU B 27 -5.702 4.041 1.469 1.00 0.00 H new ATOM 507 N GLU B 28 -7.736 -0.207 4.360 1.00 0.00 N ATOM 508 CA GLU B 28 -7.693 -1.564 4.865 1.00 0.00 C ATOM 509 C GLU B 28 -9.102 -2.137 4.872 1.00 0.00 C ATOM 510 O GLU B 28 -9.317 -3.309 5.182 1.00 0.00 O ATOM 511 CB GLU B 28 -7.090 -1.579 6.267 1.00 0.00 C ATOM 512 CG GLU B 28 -5.586 -1.373 6.269 1.00 0.00 C ATOM 513 CD GLU B 28 -4.822 -2.681 6.310 1.00 0.00 C ATOM 514 OE1 GLU B 28 -4.585 -3.194 7.424 1.00 0.00 O ATOM 515 OE2 GLU B 28 -4.462 -3.193 5.229 1.00 0.00 O ATOM 0 H GLU B 28 -8.300 0.431 4.922 1.00 0.00 H new ATOM 0 HA GLU B 28 -7.065 -2.180 4.222 1.00 0.00 H new ATOM 0 HB2 GLU B 28 -7.559 -0.798 6.866 1.00 0.00 H new ATOM 0 HB3 GLU B 28 -7.321 -2.531 6.746 1.00 0.00 H new ATOM 0 HG2 GLU B 28 -5.298 -0.815 5.378 1.00 0.00 H new ATOM 0 HG3 GLU B 28 -5.307 -0.765 7.130 1.00 0.00 H new ATOM 522 N GLU B 29 -10.055 -1.280 4.514 1.00 0.00 N ATOM 523 CA GLU B 29 -11.459 -1.656 4.456 1.00 0.00 C ATOM 524 C GLU B 29 -12.017 -1.457 3.047 1.00 0.00 C ATOM 525 O GLU B 29 -12.355 -2.424 2.363 1.00 0.00 O ATOM 526 CB GLU B 29 -12.268 -0.827 5.458 1.00 0.00 C ATOM 527 CG GLU B 29 -11.873 -1.073 6.905 1.00 0.00 C ATOM 528 CD GLU B 29 -13.073 -1.250 7.815 1.00 0.00 C ATOM 529 OE1 GLU B 29 -13.767 -0.246 8.084 1.00 0.00 O ATOM 530 OE2 GLU B 29 -13.321 -2.391 8.258 1.00 0.00 O ATOM 0 H GLU B 29 -9.873 -0.310 4.257 1.00 0.00 H new ATOM 0 HA GLU B 29 -11.541 -2.712 4.715 1.00 0.00 H new ATOM 0 HB2 GLU B 29 -12.140 0.231 5.229 1.00 0.00 H new ATOM 0 HB3 GLU B 29 -13.327 -1.054 5.335 1.00 0.00 H new ATOM 0 HG2 GLU B 29 -11.245 -1.963 6.960 1.00 0.00 H new ATOM 0 HG3 GLU B 29 -11.272 -0.236 7.261 1.00 0.00 H new ATOM 537 N ARG B 30 -12.123 -0.197 2.624 1.00 0.00 N ATOM 538 CA ARG B 30 -12.658 0.127 1.302 1.00 0.00 C ATOM 539 C ARG B 30 -11.662 0.910 0.445 1.00 0.00 C ATOM 540 O ARG B 30 -11.570 0.687 -0.763 1.00 0.00 O ATOM 541 CB ARG B 30 -13.959 0.918 1.451 1.00 0.00 C ATOM 542 CG ARG B 30 -13.899 2.324 0.876 1.00 0.00 C ATOM 543 CD ARG B 30 -14.687 3.309 1.725 1.00 0.00 C ATOM 544 NE ARG B 30 -15.958 2.749 2.182 1.00 0.00 N ATOM 545 CZ ARG B 30 -16.149 2.241 3.397 1.00 0.00 C ATOM 546 NH1 ARG B 30 -15.158 2.225 4.277 1.00 0.00 N ATOM 547 NH2 ARG B 30 -17.335 1.750 3.732 1.00 0.00 N ATOM 0 H ARG B 30 -11.846 0.614 3.177 1.00 0.00 H new ATOM 0 HA ARG B 30 -12.852 -0.814 0.788 1.00 0.00 H new ATOM 0 HB2 ARG B 30 -14.763 0.370 0.960 1.00 0.00 H new ATOM 0 HB3 ARG B 30 -14.215 0.980 2.509 1.00 0.00 H new ATOM 0 HG2 ARG B 30 -12.860 2.648 0.812 1.00 0.00 H new ATOM 0 HG3 ARG B 30 -14.295 2.320 -0.140 1.00 0.00 H new ATOM 0 HD2 ARG B 30 -14.089 3.602 2.588 1.00 0.00 H new ATOM 0 HD3 ARG B 30 -14.877 4.214 1.147 1.00 0.00 H new ATOM 0 HE ARG B 30 -16.744 2.748 1.532 1.00 0.00 H new ATOM 0 HH11 ARG B 30 -14.245 2.603 4.024 1.00 0.00 H new ATOM 0 HH12 ARG B 30 -15.308 1.835 5.207 1.00 0.00 H new ATOM 0 HH21 ARG B 30 -18.101 1.762 3.058 1.00 0.00 H new ATOM 0 HH22 ARG B 30 -17.481 1.361 4.663 1.00 0.00 H new ATOM 561 N ALA B 31 -10.941 1.846 1.065 1.00 0.00 N ATOM 562 CA ALA B 31 -9.979 2.681 0.344 1.00 0.00 C ATOM 563 C ALA B 31 -8.885 1.869 -0.336 1.00 0.00 C ATOM 564 O ALA B 31 -7.939 2.434 -0.877 1.00 0.00 O ATOM 565 CB ALA B 31 -9.349 3.702 1.267 1.00 0.00 C ATOM 0 H ALA B 31 -11.005 2.045 2.063 1.00 0.00 H new ATOM 0 HA ALA B 31 -10.546 3.191 -0.435 1.00 0.00 H new ATOM 0 HB1 ALA B 31 -8.638 4.309 0.707 1.00 0.00 H new ATOM 0 HB2 ALA B 31 -10.125 4.344 1.684 1.00 0.00 H new ATOM 0 HB3 ALA B 31 -8.829 3.189 2.076 1.00 0.00 H new ATOM 571 N ARG B 32 -9.018 0.554 -0.332 1.00 0.00 N ATOM 572 CA ARG B 32 -8.038 -0.303 -0.978 1.00 0.00 C ATOM 573 C ARG B 32 -8.632 -0.914 -2.222 1.00 0.00 C ATOM 574 O ARG B 32 -8.015 -0.913 -3.284 1.00 0.00 O ATOM 575 CB ARG B 32 -7.583 -1.413 -0.044 1.00 0.00 C ATOM 576 CG ARG B 32 -6.144 -1.843 -0.265 1.00 0.00 C ATOM 577 CD ARG B 32 -5.902 -2.190 -1.722 1.00 0.00 C ATOM 578 NE ARG B 32 -6.052 -3.620 -1.982 1.00 0.00 N ATOM 579 CZ ARG B 32 -5.026 -4.451 -2.153 1.00 0.00 C ATOM 580 NH1 ARG B 32 -3.781 -3.997 -2.078 1.00 0.00 N ATOM 581 NH2 ARG B 32 -5.244 -5.736 -2.397 1.00 0.00 N ATOM 0 H ARG B 32 -9.792 0.057 0.110 1.00 0.00 H new ATOM 0 HA ARG B 32 -7.175 0.309 -1.240 1.00 0.00 H new ATOM 0 HB2 ARG B 32 -7.699 -1.079 0.987 1.00 0.00 H new ATOM 0 HB3 ARG B 32 -8.235 -2.276 -0.175 1.00 0.00 H new ATOM 0 HG2 ARG B 32 -5.470 -1.042 0.039 1.00 0.00 H new ATOM 0 HG3 ARG B 32 -5.917 -2.706 0.361 1.00 0.00 H new ATOM 0 HD2 ARG B 32 -6.601 -1.634 -2.347 1.00 0.00 H new ATOM 0 HD3 ARG B 32 -4.898 -1.874 -2.007 1.00 0.00 H new ATOM 0 HE ARG B 32 -6.996 -4.003 -2.035 1.00 0.00 H new ATOM 0 HH11 ARG B 32 -3.609 -3.010 -1.889 1.00 0.00 H new ATOM 0 HH12 ARG B 32 -2.997 -4.636 -2.209 1.00 0.00 H new ATOM 0 HH21 ARG B 32 -6.199 -6.089 -2.454 1.00 0.00 H new ATOM 0 HH22 ARG B 32 -4.457 -6.371 -2.528 1.00 0.00 H new ATOM 595 N ALA B 33 -9.842 -1.428 -2.092 1.00 0.00 N ATOM 596 CA ALA B 33 -10.515 -2.023 -3.227 1.00 0.00 C ATOM 597 C ALA B 33 -10.628 -0.996 -4.341 1.00 0.00 C ATOM 598 O ALA B 33 -10.896 -1.326 -5.495 1.00 0.00 O ATOM 599 CB ALA B 33 -11.862 -2.568 -2.817 1.00 0.00 C ATOM 0 H ALA B 33 -10.372 -1.445 -1.221 1.00 0.00 H new ATOM 0 HA ALA B 33 -9.933 -2.865 -3.601 1.00 0.00 H new ATOM 0 HB1 ALA B 33 -12.354 -3.012 -3.683 1.00 0.00 H new ATOM 0 HB2 ALA B 33 -11.728 -3.328 -2.047 1.00 0.00 H new ATOM 0 HB3 ALA B 33 -12.478 -1.759 -2.425 1.00 0.00 H new ATOM 605 N LYS B 34 -10.358 0.255 -3.976 1.00 0.00 N ATOM 606 CA LYS B 34 -10.355 1.352 -4.927 1.00 0.00 C ATOM 607 C LYS B 34 -9.309 1.046 -5.980 1.00 0.00 C ATOM 608 O LYS B 34 -9.489 1.290 -7.173 1.00 0.00 O ATOM 609 CB LYS B 34 -10.011 2.660 -4.205 1.00 0.00 C ATOM 610 CG LYS B 34 -10.626 2.765 -2.826 1.00 0.00 C ATOM 611 CD LYS B 34 -12.142 2.754 -2.888 1.00 0.00 C ATOM 612 CE LYS B 34 -12.705 4.159 -3.035 1.00 0.00 C ATOM 613 NZ LYS B 34 -12.373 5.015 -1.861 1.00 0.00 N ATOM 0 H LYS B 34 -10.137 0.531 -3.019 1.00 0.00 H new ATOM 0 HA LYS B 34 -11.335 1.464 -5.390 1.00 0.00 H new ATOM 0 HB2 LYS B 34 -8.928 2.745 -4.119 1.00 0.00 H new ATOM 0 HB3 LYS B 34 -10.350 3.501 -4.811 1.00 0.00 H new ATOM 0 HG2 LYS B 34 -10.281 1.936 -2.209 1.00 0.00 H new ATOM 0 HG3 LYS B 34 -10.288 3.683 -2.345 1.00 0.00 H new ATOM 0 HD2 LYS B 34 -12.468 2.141 -3.728 1.00 0.00 H new ATOM 0 HD3 LYS B 34 -12.541 2.294 -1.984 1.00 0.00 H new ATOM 0 HE2 LYS B 34 -12.309 4.616 -3.942 1.00 0.00 H new ATOM 0 HE3 LYS B 34 -13.787 4.106 -3.152 1.00 0.00 H new ATOM 0 HZ1 LYS B 34 -13.088 5.763 -1.764 1.00 0.00 H new ATOM 0 HZ2 LYS B 34 -12.361 4.433 -0.999 1.00 0.00 H new ATOM 0 HZ3 LYS B 34 -11.437 5.447 -2.000 1.00 0.00 H new ATOM 627 N TRP B 35 -8.217 0.482 -5.491 1.00 0.00 N ATOM 628 CA TRP B 35 -7.090 0.079 -6.312 1.00 0.00 C ATOM 629 C TRP B 35 -7.377 -1.265 -6.968 1.00 0.00 C ATOM 630 O TRP B 35 -6.919 -1.545 -8.075 1.00 0.00 O ATOM 631 CB TRP B 35 -5.846 -0.031 -5.432 1.00 0.00 C ATOM 632 CG TRP B 35 -5.821 0.955 -4.312 1.00 0.00 C ATOM 633 CD1 TRP B 35 -5.391 0.712 -3.049 1.00 0.00 C ATOM 634 CD2 TRP B 35 -6.259 2.322 -4.330 1.00 0.00 C ATOM 635 NE1 TRP B 35 -5.524 1.830 -2.282 1.00 0.00 N ATOM 636 CE2 TRP B 35 -6.052 2.832 -3.041 1.00 0.00 C ATOM 637 CE3 TRP B 35 -6.801 3.163 -5.306 1.00 0.00 C ATOM 638 CZ2 TRP B 35 -6.365 4.134 -2.695 1.00 0.00 C ATOM 639 CZ3 TRP B 35 -7.116 4.464 -4.961 1.00 0.00 C ATOM 640 CH2 TRP B 35 -6.897 4.940 -3.663 1.00 0.00 C ATOM 0 H TRP B 35 -8.088 0.289 -4.498 1.00 0.00 H new ATOM 0 HA TRP B 35 -6.925 0.822 -7.092 1.00 0.00 H new ATOM 0 HB2 TRP B 35 -5.790 -1.039 -5.020 1.00 0.00 H new ATOM 0 HB3 TRP B 35 -4.959 0.110 -6.050 1.00 0.00 H new ATOM 0 HD1 TRP B 35 -4.999 -0.232 -2.701 1.00 0.00 H new ATOM 0 HE1 TRP B 35 -5.269 1.905 -1.297 1.00 0.00 H new ATOM 0 HE3 TRP B 35 -6.970 2.803 -6.310 1.00 0.00 H new ATOM 0 HZ2 TRP B 35 -6.195 4.502 -1.694 1.00 0.00 H new ATOM 0 HZ3 TRP B 35 -7.538 5.124 -5.705 1.00 0.00 H new ATOM 0 HH2 TRP B 35 -7.153 5.961 -3.422 1.00 0.00 H new ATOM 651 N ASP B 36 -8.142 -2.089 -6.258 1.00 0.00 N ATOM 652 CA ASP B 36 -8.514 -3.416 -6.734 1.00 0.00 C ATOM 653 C ASP B 36 -9.052 -3.363 -8.162 1.00 0.00 C ATOM 654 O ASP B 36 -10.186 -2.874 -8.347 1.00 0.00 O ATOM 655 CB ASP B 36 -9.562 -4.025 -5.805 1.00 0.00 C ATOM 656 CG ASP B 36 -9.196 -5.427 -5.359 1.00 0.00 C ATOM 657 OD1 ASP B 36 -8.057 -5.621 -4.883 1.00 0.00 O ATOM 658 OD2 ASP B 36 -10.047 -6.332 -5.486 1.00 0.00 O ATOM 659 OXT ASP B 36 -8.333 -3.809 -9.080 1.00 0.00 O ATOM 0 H ASP B 36 -8.520 -1.856 -5.340 1.00 0.00 H new ATOM 0 HA ASP B 36 -7.620 -4.039 -6.733 1.00 0.00 H new ATOM 0 HB2 ASP B 36 -9.681 -3.388 -4.929 1.00 0.00 H new ATOM 0 HB3 ASP B 36 -10.525 -4.049 -6.315 1.00 0.00 H new TER 664 ASP B 36