USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 344 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 21 CYS SG : rot -105:sc= -1.34! USER MOD Set 1.2: A 25 CYS SG : rot 133:sc= 0.809 USER MOD Set 1.3: A 48 CYS SG : rot -73:sc= 1.38 USER MOD Set 1.4: A 51 CYS SG : rot 35:sc= 0.687 USER MOD Set 2.1: A 3 CYS SG : rot -136:sc= -1.54! USER MOD Set 2.2: A 8 CYS SG : rot 125:sc= 1.54 USER MOD Set 2.3: A 30 HIS : no HD1:sc= -1.05 K(o=-6.9,f=-9.7) USER MOD Set 2.4: A 33 CYS SG : rot -26:sc= -5.86! USER MOD Single : A 6 GLN : amide:sc= -0.215 X(o=-0.22,f=-0.6) USER MOD Single : A 7 ASN : amide:sc= -0.0167 X(o=-0.017,f=0) USER MOD Single : A 9 GLN : amide:sc= -0.595 X(o=-0.6,f=-0.99) USER MOD Single : A 12 CYS SG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 GLN : amide:sc= -0.323 K(o=-0.32,f=0.55) USER MOD Single : A 31 GLN : amide:sc= -1.85! C(o=-1.9!,f=-7.4!) USER MOD Single : A 37 SER OG : rot 180:sc= 0.00278 USER MOD Single : A 40 MET CE :methyl -109:sc= -1.22 (180deg=-3.72!) USER MOD Single : A 43 ASN : amide:sc=-0.00893 K(o=-0.0089,f=-0.85) USER MOD Single : A 46 TYR OH : rot 144:sc= 0.726 USER MOD Single : A 50 ASN : amide:sc=-0.00312 X(o=-0.0031,f=-0.28) USER MOD ----------------------------------------------------------------- ATOM 11 N VAL A 2 -10.442 6.685 1.397 1.00 0.00 N ATOM 12 CA VAL A 2 -9.402 6.783 0.406 1.00 0.00 C ATOM 13 C VAL A 2 -8.078 6.613 1.123 1.00 0.00 C ATOM 14 O VAL A 2 -7.896 7.177 2.197 1.00 0.00 O ATOM 15 CB VAL A 2 -9.447 8.164 -0.321 1.00 0.00 C ATOM 16 CG1 VAL A 2 -8.362 8.264 -1.395 1.00 0.00 C ATOM 17 CG2 VAL A 2 -10.824 8.398 -0.934 1.00 0.00 C ATOM 0 HA VAL A 2 -9.536 6.014 -0.354 1.00 0.00 H new ATOM 0 HB VAL A 2 -9.255 8.939 0.422 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -8.421 9.237 -1.882 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.381 8.148 -0.933 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.510 7.478 -2.136 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -10.839 9.365 -1.437 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -11.040 7.610 -1.656 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -11.579 8.386 -0.148 1.00 0.00 H new ATOM 27 N CYS A 3 -7.180 5.818 0.568 1.00 0.00 N ATOM 28 CA CYS A 3 -5.917 5.575 1.228 1.00 0.00 C ATOM 29 C CYS A 3 -4.868 6.576 0.694 1.00 0.00 C ATOM 30 O CYS A 3 -5.194 7.462 -0.111 1.00 0.00 O ATOM 31 CB CYS A 3 -5.450 4.124 0.973 1.00 0.00 C ATOM 32 SG CYS A 3 -4.265 3.937 -0.387 1.00 0.00 S ATOM 0 H CYS A 3 -7.302 5.338 -0.324 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.036 5.712 2.303 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.998 3.736 1.886 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -6.324 3.507 0.763 1.00 0.00 H new ATOM 0 HG CYS A 3 -4.599 2.913 -1.116 1.00 0.00 H new ATOM 37 N ALA A 4 -3.632 6.411 1.103 1.00 0.00 N ATOM 38 CA ALA A 4 -2.575 7.253 0.634 1.00 0.00 C ATOM 39 C ALA A 4 -1.930 6.595 -0.583 1.00 0.00 C ATOM 40 O ALA A 4 -1.511 5.462 -0.502 1.00 0.00 O ATOM 41 CB ALA A 4 -1.529 7.463 1.742 1.00 0.00 C ATOM 0 H ALA A 4 -3.340 5.693 1.766 1.00 0.00 H new ATOM 0 HA ALA A 4 -2.976 8.228 0.357 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -0.730 8.106 1.371 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -2.002 7.933 2.605 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -1.112 6.500 2.036 1.00 0.00 H new ATOM 47 N ALA A 5 -1.962 7.285 -1.728 1.00 0.00 N ATOM 48 CA ALA A 5 -1.270 6.882 -2.950 1.00 0.00 C ATOM 49 C ALA A 5 -1.491 7.933 -3.999 1.00 0.00 C ATOM 50 O ALA A 5 -2.554 8.542 -4.026 1.00 0.00 O ATOM 51 CB ALA A 5 -1.754 5.519 -3.475 1.00 0.00 C ATOM 0 H ALA A 5 -2.481 8.157 -1.830 1.00 0.00 H new ATOM 0 HA ALA A 5 -0.210 6.780 -2.719 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -1.209 5.265 -4.384 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -1.576 4.754 -2.719 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -2.821 5.571 -3.694 1.00 0.00 H new ATOM 57 N GLN A 6 -0.465 8.177 -4.833 1.00 0.00 N ATOM 58 CA GLN A 6 -0.539 9.153 -5.946 1.00 0.00 C ATOM 59 C GLN A 6 -1.816 8.944 -6.755 1.00 0.00 C ATOM 60 O GLN A 6 -2.502 9.890 -7.113 1.00 0.00 O ATOM 61 CB GLN A 6 0.659 8.914 -6.880 1.00 0.00 C ATOM 62 CG GLN A 6 2.019 8.928 -6.204 1.00 0.00 C ATOM 63 CD GLN A 6 3.128 8.552 -7.179 1.00 0.00 C ATOM 64 OE1 GLN A 6 3.710 9.399 -7.838 1.00 0.00 O ATOM 65 NE2 GLN A 6 3.413 7.263 -7.283 1.00 0.00 N ATOM 0 H GLN A 6 0.438 7.708 -4.759 1.00 0.00 H new ATOM 0 HA GLN A 6 -0.531 10.163 -5.536 1.00 0.00 H new ATOM 0 HB2 GLN A 6 0.527 7.952 -7.375 1.00 0.00 H new ATOM 0 HB3 GLN A 6 0.650 9.677 -7.658 1.00 0.00 H new ATOM 0 HG2 GLN A 6 2.213 9.919 -5.794 1.00 0.00 H new ATOM 0 HG3 GLN A 6 2.018 8.231 -5.366 1.00 0.00 H new ATOM 0 HE21 GLN A 6 2.907 6.582 -6.717 1.00 0.00 H new ATOM 0 HE22 GLN A 6 4.138 6.952 -7.929 1.00 0.00 H new ATOM 74 N ASN A 7 -2.104 7.708 -7.026 1.00 0.00 N ATOM 75 CA ASN A 7 -3.346 7.345 -7.661 1.00 0.00 C ATOM 76 C ASN A 7 -3.929 6.153 -6.965 1.00 0.00 C ATOM 77 O ASN A 7 -3.468 5.027 -7.139 1.00 0.00 O ATOM 78 CB ASN A 7 -3.158 7.069 -9.175 1.00 0.00 C ATOM 79 CG ASN A 7 -4.474 6.703 -9.873 1.00 0.00 C ATOM 80 OD1 ASN A 7 -5.187 7.569 -10.356 1.00 0.00 O ATOM 81 ND2 ASN A 7 -4.786 5.427 -9.942 1.00 0.00 N ATOM 0 H ASN A 7 -1.491 6.920 -6.816 1.00 0.00 H new ATOM 0 HA ASN A 7 -4.037 8.184 -7.578 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -2.731 7.951 -9.652 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -2.442 6.257 -9.307 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -5.645 5.137 -10.409 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -4.169 4.728 -9.528 1.00 0.00 H new ATOM 88 N CYS A 8 -4.911 6.383 -6.143 1.00 0.00 N ATOM 89 CA CYS A 8 -5.516 5.305 -5.471 1.00 0.00 C ATOM 90 C CYS A 8 -6.744 4.838 -6.205 1.00 0.00 C ATOM 91 O CYS A 8 -7.699 5.585 -6.389 1.00 0.00 O ATOM 92 CB CYS A 8 -5.842 5.609 -4.018 1.00 0.00 C ATOM 93 SG CYS A 8 -6.659 4.230 -3.182 1.00 0.00 S ATOM 0 H CYS A 8 -5.297 7.304 -5.933 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.780 4.501 -5.460 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.922 5.856 -3.488 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -6.484 6.489 -3.970 1.00 0.00 H new ATOM 0 HG CYS A 8 -5.988 3.910 -2.115 1.00 0.00 H new ATOM 98 N GLN A 9 -6.698 3.589 -6.624 1.00 0.00 N ATOM 99 CA GLN A 9 -7.803 2.928 -7.330 1.00 0.00 C ATOM 100 C GLN A 9 -9.003 2.691 -6.377 1.00 0.00 C ATOM 101 O GLN A 9 -10.076 2.305 -6.808 1.00 0.00 O ATOM 102 CB GLN A 9 -7.329 1.562 -7.856 1.00 0.00 C ATOM 103 CG GLN A 9 -6.160 1.605 -8.831 1.00 0.00 C ATOM 104 CD GLN A 9 -5.818 0.216 -9.380 1.00 0.00 C ATOM 105 OE1 GLN A 9 -6.680 -0.646 -9.495 1.00 0.00 O ATOM 106 NE2 GLN A 9 -4.576 -0.006 -9.719 1.00 0.00 N ATOM 0 H GLN A 9 -5.886 2.988 -6.487 1.00 0.00 H new ATOM 0 HA GLN A 9 -8.116 3.572 -8.152 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -7.047 0.942 -7.005 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -8.169 1.069 -8.345 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -6.402 2.272 -9.658 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -5.286 2.022 -8.331 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -3.879 0.731 -9.612 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -4.304 -0.916 -10.090 1.00 0.00 H new ATOM 115 N ARG A 10 -8.765 2.931 -5.085 1.00 0.00 N ATOM 116 CA ARG A 10 -9.720 2.681 -3.986 1.00 0.00 C ATOM 117 C ARG A 10 -10.403 1.266 -4.085 1.00 0.00 C ATOM 118 O ARG A 10 -11.615 1.148 -4.014 1.00 0.00 O ATOM 119 CB ARG A 10 -10.746 3.837 -3.886 1.00 0.00 C ATOM 120 CG ARG A 10 -11.693 3.768 -2.674 1.00 0.00 C ATOM 121 CD ARG A 10 -12.626 4.967 -2.642 1.00 0.00 C ATOM 122 NE ARG A 10 -13.582 4.933 -1.512 1.00 0.00 N ATOM 123 CZ ARG A 10 -14.534 5.871 -1.297 1.00 0.00 C ATOM 124 NH1 ARG A 10 -14.661 6.897 -2.143 1.00 0.00 N ATOM 125 NH2 ARG A 10 -15.351 5.780 -0.240 1.00 0.00 N ATOM 0 H ARG A 10 -7.879 3.316 -4.758 1.00 0.00 H new ATOM 0 HA ARG A 10 -9.155 2.660 -3.054 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -10.203 4.782 -3.850 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -11.346 3.849 -4.796 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -12.278 2.849 -2.717 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -11.110 3.732 -1.754 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -12.033 5.879 -2.580 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -13.182 5.012 -3.578 1.00 0.00 H new ATOM 0 HE ARG A 10 -13.519 4.155 -0.855 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -14.041 6.973 -2.950 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -15.378 7.605 -1.982 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -15.259 5.000 0.410 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -16.066 6.491 -0.085 1.00 0.00 H new ATOM 139 N PRO A 11 -9.602 0.161 -4.231 1.00 0.00 N ATOM 140 CA PRO A 11 -10.151 -1.180 -4.285 1.00 0.00 C ATOM 141 C PRO A 11 -10.426 -1.685 -2.876 1.00 0.00 C ATOM 142 O PRO A 11 -9.572 -1.541 -1.973 1.00 0.00 O ATOM 143 CB PRO A 11 -9.005 -2.013 -4.921 1.00 0.00 C ATOM 144 CG PRO A 11 -7.962 -1.025 -5.295 1.00 0.00 C ATOM 145 CD PRO A 11 -8.150 0.122 -4.360 1.00 0.00 C ATOM 0 HA PRO A 11 -11.088 -1.237 -4.839 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -8.616 -2.748 -4.217 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -9.357 -2.563 -5.794 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -6.964 -1.452 -5.198 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -8.074 -0.709 -6.332 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -7.658 -0.046 -3.402 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -7.750 1.051 -4.766 1.00 0.00 H new ATOM 153 N CYS A 12 -11.578 -2.267 -2.681 1.00 0.00 N ATOM 154 CA CYS A 12 -11.945 -2.785 -1.391 1.00 0.00 C ATOM 155 C CYS A 12 -12.437 -4.211 -1.546 1.00 0.00 C ATOM 156 O CYS A 12 -13.456 -4.456 -2.182 1.00 0.00 O ATOM 157 CB CYS A 12 -13.009 -1.882 -0.756 1.00 0.00 C ATOM 158 SG CYS A 12 -13.518 -2.356 0.918 1.00 0.00 S ATOM 0 H CYS A 12 -12.284 -2.395 -3.406 1.00 0.00 H new ATOM 0 HA CYS A 12 -11.080 -2.795 -0.728 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -12.628 -0.861 -0.728 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -13.889 -1.876 -1.399 1.00 0.00 H new ATOM 0 HG CYS A 12 -14.416 -1.522 1.351 1.00 0.00 H new ATOM 164 N LYS A 13 -11.691 -5.142 -0.995 1.00 0.00 N ATOM 165 CA LYS A 13 -12.031 -6.549 -1.054 1.00 0.00 C ATOM 166 C LYS A 13 -11.745 -7.150 0.293 1.00 0.00 C ATOM 167 O LYS A 13 -11.161 -6.480 1.145 1.00 0.00 O ATOM 168 CB LYS A 13 -11.174 -7.288 -2.104 1.00 0.00 C ATOM 169 CG LYS A 13 -11.276 -6.775 -3.527 1.00 0.00 C ATOM 170 CD LYS A 13 -10.407 -7.620 -4.446 1.00 0.00 C ATOM 171 CE LYS A 13 -10.440 -7.123 -5.877 1.00 0.00 C ATOM 172 NZ LYS A 13 -9.654 -8.005 -6.771 1.00 0.00 N ATOM 0 H LYS A 13 -10.827 -4.945 -0.490 1.00 0.00 H new ATOM 0 HA LYS A 13 -13.081 -6.648 -1.329 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -10.130 -7.235 -1.794 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -11.456 -8.341 -2.098 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -12.313 -6.808 -3.861 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -10.960 -5.733 -3.570 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -9.379 -7.610 -4.083 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -10.746 -8.655 -4.414 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -11.472 -7.076 -6.224 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -10.042 -6.109 -5.921 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -9.695 -7.639 -7.744 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -8.664 -8.029 -6.452 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -10.050 -8.966 -6.746 1.00 0.00 H new ATOM 186 N ASP A 14 -12.161 -8.384 0.505 1.00 0.00 N ATOM 187 CA ASP A 14 -11.774 -9.096 1.708 1.00 0.00 C ATOM 188 C ASP A 14 -10.312 -9.454 1.589 1.00 0.00 C ATOM 189 O ASP A 14 -9.484 -9.075 2.422 1.00 0.00 O ATOM 190 CB ASP A 14 -12.619 -10.377 1.917 1.00 0.00 C ATOM 191 CG ASP A 14 -14.067 -10.092 2.255 1.00 0.00 C ATOM 192 OD1 ASP A 14 -14.889 -9.982 1.336 1.00 0.00 O ATOM 193 OD2 ASP A 14 -14.398 -9.985 3.452 1.00 0.00 O ATOM 0 H ASP A 14 -12.760 -8.909 -0.132 1.00 0.00 H new ATOM 0 HA ASP A 14 -11.948 -8.455 2.572 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -12.577 -10.983 1.012 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -12.176 -10.969 2.718 1.00 0.00 H new ATOM 198 N LYS A 15 -10.004 -10.203 0.567 1.00 0.00 N ATOM 199 CA LYS A 15 -8.641 -10.596 0.264 1.00 0.00 C ATOM 200 C LYS A 15 -7.822 -9.444 -0.330 1.00 0.00 C ATOM 201 O LYS A 15 -7.818 -9.257 -1.560 1.00 0.00 O ATOM 202 CB LYS A 15 -8.668 -11.724 -0.763 1.00 0.00 C ATOM 203 CG LYS A 15 -9.506 -12.924 -0.361 1.00 0.00 C ATOM 204 CD LYS A 15 -9.692 -13.856 -1.549 1.00 0.00 C ATOM 205 CE LYS A 15 -10.583 -15.040 -1.209 1.00 0.00 C ATOM 206 NZ LYS A 15 -10.881 -15.855 -2.415 1.00 0.00 N ATOM 0 H LYS A 15 -10.694 -10.566 -0.091 1.00 0.00 H new ATOM 0 HA LYS A 15 -8.176 -10.907 1.200 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -9.049 -11.331 -1.705 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -7.646 -12.056 -0.946 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -9.022 -13.458 0.457 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -10.477 -12.592 0.006 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -10.127 -13.301 -2.380 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -8.719 -14.218 -1.882 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -10.095 -15.662 -0.459 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -11.514 -14.683 -0.770 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -11.491 -16.655 -2.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -11.368 -15.266 -3.120 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -9.993 -16.215 -2.819 1.00 0.00 H new ATOM 220 N VAL A 16 -7.204 -8.647 0.526 1.00 0.00 N ATOM 221 CA VAL A 16 -6.280 -7.607 0.093 1.00 0.00 C ATOM 222 C VAL A 16 -5.555 -6.948 1.254 1.00 0.00 C ATOM 223 O VAL A 16 -6.103 -6.132 1.985 1.00 0.00 O ATOM 224 CB VAL A 16 -6.875 -6.542 -0.873 1.00 0.00 C ATOM 225 CG1 VAL A 16 -8.036 -5.809 -0.247 1.00 0.00 C ATOM 226 CG2 VAL A 16 -5.785 -5.570 -1.308 1.00 0.00 C ATOM 0 H VAL A 16 -7.327 -8.701 1.537 1.00 0.00 H new ATOM 0 HA VAL A 16 -5.550 -8.154 -0.503 1.00 0.00 H new ATOM 0 HB VAL A 16 -7.260 -7.057 -1.753 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -8.425 -5.074 -0.952 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -8.822 -6.521 0.005 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -7.701 -5.302 0.658 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -6.208 -4.827 -1.984 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -5.373 -5.070 -0.432 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -4.993 -6.117 -1.820 1.00 0.00 H new ATOM 236 N ASP A 17 -4.354 -7.377 1.444 1.00 0.00 N ATOM 237 CA ASP A 17 -3.457 -6.812 2.440 1.00 0.00 C ATOM 238 C ASP A 17 -3.001 -5.410 2.049 1.00 0.00 C ATOM 239 O ASP A 17 -2.699 -5.131 0.868 1.00 0.00 O ATOM 240 CB ASP A 17 -2.240 -7.726 2.693 1.00 0.00 C ATOM 241 CG ASP A 17 -2.628 -9.070 3.271 1.00 0.00 C ATOM 242 OD1 ASP A 17 -3.105 -9.926 2.505 1.00 0.00 O ATOM 243 OD2 ASP A 17 -2.477 -9.271 4.496 1.00 0.00 O ATOM 0 H ASP A 17 -3.944 -8.144 0.911 1.00 0.00 H new ATOM 0 HA ASP A 17 -4.021 -6.738 3.370 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -1.705 -7.879 1.756 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -1.552 -7.227 3.375 1.00 0.00 H new ATOM 248 N TRP A 18 -2.963 -4.542 3.035 1.00 0.00 N ATOM 249 CA TRP A 18 -2.582 -3.138 2.894 1.00 0.00 C ATOM 250 C TRP A 18 -1.170 -2.964 3.429 1.00 0.00 C ATOM 251 O TRP A 18 -0.699 -3.800 4.200 1.00 0.00 O ATOM 252 CB TRP A 18 -3.539 -2.253 3.703 1.00 0.00 C ATOM 253 CG TRP A 18 -4.979 -2.275 3.256 1.00 0.00 C ATOM 254 CD1 TRP A 18 -5.783 -3.370 3.102 1.00 0.00 C ATOM 255 CD2 TRP A 18 -5.803 -1.138 2.970 1.00 0.00 C ATOM 256 NE1 TRP A 18 -7.037 -2.989 2.701 1.00 0.00 N ATOM 257 CE2 TRP A 18 -7.081 -1.618 2.627 1.00 0.00 C ATOM 258 CE3 TRP A 18 -5.580 0.237 2.962 1.00 0.00 C ATOM 259 CZ2 TRP A 18 -8.129 -0.772 2.281 1.00 0.00 C ATOM 260 CZ3 TRP A 18 -6.622 1.076 2.624 1.00 0.00 C ATOM 261 CH2 TRP A 18 -7.881 0.567 2.294 1.00 0.00 C ATOM 0 H TRP A 18 -3.203 -4.794 3.994 1.00 0.00 H new ATOM 0 HA TRP A 18 -2.630 -2.848 1.844 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -3.496 -2.562 4.747 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -3.179 -1.225 3.660 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -5.474 -4.391 3.272 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -7.811 -3.620 2.492 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -4.610 0.639 3.216 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -9.100 -1.161 2.013 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -6.462 2.144 2.614 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -8.677 1.252 2.043 1.00 0.00 H new ATOM 272 N VAL A 19 -0.494 -1.896 3.042 1.00 0.00 N ATOM 273 CA VAL A 19 0.867 -1.662 3.489 1.00 0.00 C ATOM 274 C VAL A 19 0.989 -0.279 4.121 1.00 0.00 C ATOM 275 O VAL A 19 0.382 0.675 3.653 1.00 0.00 O ATOM 276 CB VAL A 19 1.914 -1.806 2.338 1.00 0.00 C ATOM 277 CG1 VAL A 19 1.965 -3.229 1.821 1.00 0.00 C ATOM 278 CG2 VAL A 19 1.606 -0.848 1.192 1.00 0.00 C ATOM 0 H VAL A 19 -0.865 -1.178 2.420 1.00 0.00 H new ATOM 0 HA VAL A 19 1.088 -2.430 4.230 1.00 0.00 H new ATOM 0 HB VAL A 19 2.889 -1.551 2.752 1.00 0.00 H new ATOM 0 HG11 VAL A 19 2.702 -3.299 1.021 1.00 0.00 H new ATOM 0 HG12 VAL A 19 2.245 -3.901 2.632 1.00 0.00 H new ATOM 0 HG13 VAL A 19 0.985 -3.512 1.437 1.00 0.00 H new ATOM 0 HG21 VAL A 19 2.351 -0.970 0.405 1.00 0.00 H new ATOM 0 HG22 VAL A 19 0.616 -1.066 0.791 1.00 0.00 H new ATOM 0 HG23 VAL A 19 1.631 0.178 1.559 1.00 0.00 H new ATOM 288 N GLN A 20 1.730 -0.199 5.194 1.00 0.00 N ATOM 289 CA GLN A 20 1.992 1.058 5.872 1.00 0.00 C ATOM 290 C GLN A 20 3.443 1.446 5.641 1.00 0.00 C ATOM 291 O GLN A 20 4.323 0.585 5.654 1.00 0.00 O ATOM 292 CB GLN A 20 1.702 0.931 7.378 1.00 0.00 C ATOM 293 CG GLN A 20 2.011 2.196 8.179 1.00 0.00 C ATOM 294 CD GLN A 20 1.661 2.095 9.661 1.00 0.00 C ATOM 295 OE1 GLN A 20 0.741 1.383 10.057 1.00 0.00 O ATOM 296 NE2 GLN A 20 2.401 2.802 10.490 1.00 0.00 N ATOM 0 H GLN A 20 2.175 -1.006 5.631 1.00 0.00 H new ATOM 0 HA GLN A 20 1.338 1.832 5.470 1.00 0.00 H new ATOM 0 HB2 GLN A 20 0.652 0.674 7.515 1.00 0.00 H new ATOM 0 HB3 GLN A 20 2.288 0.105 7.782 1.00 0.00 H new ATOM 0 HG2 GLN A 20 3.072 2.425 8.082 1.00 0.00 H new ATOM 0 HG3 GLN A 20 1.464 3.032 7.743 1.00 0.00 H new ATOM 0 HE21 GLN A 20 3.158 3.383 10.129 1.00 0.00 H new ATOM 0 HE22 GLN A 20 2.218 2.768 11.493 1.00 0.00 H new ATOM 305 N CYS A 21 3.704 2.719 5.380 1.00 0.00 N ATOM 306 CA CYS A 21 5.070 3.140 5.206 1.00 0.00 C ATOM 307 C CYS A 21 5.674 3.540 6.554 1.00 0.00 C ATOM 308 O CYS A 21 5.390 4.628 7.097 1.00 0.00 O ATOM 309 CB CYS A 21 5.223 4.258 4.139 1.00 0.00 C ATOM 310 SG CYS A 21 4.434 5.820 4.508 1.00 0.00 S ATOM 0 H CYS A 21 3.003 3.454 5.288 1.00 0.00 H new ATOM 0 HA CYS A 21 5.632 2.290 4.818 1.00 0.00 H new ATOM 0 HB2 CYS A 21 6.287 4.440 3.985 1.00 0.00 H new ATOM 0 HB3 CYS A 21 4.823 3.887 3.195 1.00 0.00 H new ATOM 0 HG CYS A 21 3.363 5.947 3.783 1.00 0.00 H new ATOM 315 N ASP A 22 6.526 2.686 7.080 1.00 0.00 N ATOM 316 CA ASP A 22 7.140 2.915 8.406 1.00 0.00 C ATOM 317 C ASP A 22 8.366 3.789 8.271 1.00 0.00 C ATOM 318 O ASP A 22 9.215 3.835 9.148 1.00 0.00 O ATOM 319 CB ASP A 22 7.501 1.596 9.112 1.00 0.00 C ATOM 320 CG ASP A 22 6.303 0.754 9.406 1.00 0.00 C ATOM 321 OD1 ASP A 22 5.433 1.206 10.191 1.00 0.00 O ATOM 322 OD2 ASP A 22 6.230 -0.382 8.884 1.00 0.00 O ATOM 0 H ASP A 22 6.820 1.822 6.624 1.00 0.00 H new ATOM 0 HA ASP A 22 6.400 3.424 9.024 1.00 0.00 H new ATOM 0 HB2 ASP A 22 8.193 1.031 8.487 1.00 0.00 H new ATOM 0 HB3 ASP A 22 8.022 1.818 10.043 1.00 0.00 H new ATOM 327 N GLY A 23 8.408 4.551 7.185 1.00 0.00 N ATOM 328 CA GLY A 23 9.529 5.393 6.924 1.00 0.00 C ATOM 329 C GLY A 23 9.319 6.791 7.481 1.00 0.00 C ATOM 330 O GLY A 23 10.261 7.564 7.580 1.00 0.00 O ATOM 0 H GLY A 23 7.671 4.591 6.481 1.00 0.00 H new ATOM 0 HA2 GLY A 23 10.424 4.955 7.366 1.00 0.00 H new ATOM 0 HA3 GLY A 23 9.699 5.451 5.849 1.00 0.00 H new ATOM 334 N GLY A 24 8.076 7.123 7.858 1.00 0.00 N ATOM 335 CA GLY A 24 7.835 8.461 8.378 1.00 0.00 C ATOM 336 C GLY A 24 6.384 8.952 8.311 1.00 0.00 C ATOM 337 O GLY A 24 5.981 9.782 9.127 1.00 0.00 O ATOM 0 H GLY A 24 7.261 6.511 7.814 1.00 0.00 H new ATOM 0 HA2 GLY A 24 8.161 8.490 9.418 1.00 0.00 H new ATOM 0 HA3 GLY A 24 8.462 9.163 7.828 1.00 0.00 H new ATOM 341 N CYS A 25 5.598 8.471 7.364 1.00 0.00 N ATOM 342 CA CYS A 25 4.224 9.000 7.232 1.00 0.00 C ATOM 343 C CYS A 25 3.253 8.204 8.110 1.00 0.00 C ATOM 344 O CYS A 25 2.262 8.744 8.594 1.00 0.00 O ATOM 345 CB CYS A 25 3.736 8.913 5.789 1.00 0.00 C ATOM 346 SG CYS A 25 4.924 9.442 4.550 1.00 0.00 S ATOM 0 H CYS A 25 5.858 7.747 6.695 1.00 0.00 H new ATOM 0 HA CYS A 25 4.251 10.043 7.548 1.00 0.00 H new ATOM 0 HB2 CYS A 25 3.451 7.882 5.580 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.836 9.519 5.689 1.00 0.00 H new ATOM 0 HG CYS A 25 4.969 8.566 3.590 1.00 0.00 H new ATOM 351 N ASP A 26 3.568 6.915 8.310 1.00 0.00 N ATOM 352 CA ASP A 26 2.705 5.960 9.056 1.00 0.00 C ATOM 353 C ASP A 26 1.333 5.795 8.398 1.00 0.00 C ATOM 354 O ASP A 26 0.387 5.312 9.016 1.00 0.00 O ATOM 355 CB ASP A 26 2.524 6.363 10.550 1.00 0.00 C ATOM 356 CG ASP A 26 3.810 6.368 11.359 1.00 0.00 C ATOM 357 OD1 ASP A 26 4.167 5.300 11.910 1.00 0.00 O ATOM 358 OD2 ASP A 26 4.455 7.437 11.469 1.00 0.00 O ATOM 0 H ASP A 26 4.430 6.495 7.961 1.00 0.00 H new ATOM 0 HA ASP A 26 3.227 5.004 9.023 1.00 0.00 H new ATOM 0 HB2 ASP A 26 2.077 7.356 10.594 1.00 0.00 H new ATOM 0 HB3 ASP A 26 1.818 5.675 11.016 1.00 0.00 H new ATOM 363 N GLU A 27 1.244 6.166 7.131 1.00 0.00 N ATOM 364 CA GLU A 27 -0.003 6.085 6.391 1.00 0.00 C ATOM 365 C GLU A 27 -0.154 4.728 5.694 1.00 0.00 C ATOM 366 O GLU A 27 0.827 3.986 5.543 1.00 0.00 O ATOM 367 CB GLU A 27 -0.146 7.279 5.414 1.00 0.00 C ATOM 368 CG GLU A 27 -0.190 8.634 6.136 1.00 0.00 C ATOM 369 CD GLU A 27 -0.449 9.831 5.222 1.00 0.00 C ATOM 370 OE1 GLU A 27 -1.645 10.175 5.024 1.00 0.00 O ATOM 371 OE2 GLU A 27 0.513 10.441 4.734 1.00 0.00 O ATOM 0 H GLU A 27 2.029 6.529 6.590 1.00 0.00 H new ATOM 0 HA GLU A 27 -0.827 6.158 7.101 1.00 0.00 H new ATOM 0 HB2 GLU A 27 0.689 7.272 4.714 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -1.056 7.155 4.826 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -0.968 8.600 6.898 1.00 0.00 H new ATOM 0 HG3 GLU A 27 0.757 8.786 6.654 1.00 0.00 H new ATOM 378 N TRP A 28 -1.380 4.422 5.284 1.00 0.00 N ATOM 379 CA TRP A 28 -1.710 3.125 4.680 1.00 0.00 C ATOM 380 C TRP A 28 -1.987 3.231 3.192 1.00 0.00 C ATOM 381 O TRP A 28 -2.796 4.061 2.750 1.00 0.00 O ATOM 382 CB TRP A 28 -2.886 2.461 5.396 1.00 0.00 C ATOM 383 CG TRP A 28 -2.575 2.019 6.791 1.00 0.00 C ATOM 384 CD1 TRP A 28 -2.538 2.794 7.908 1.00 0.00 C ATOM 385 CD2 TRP A 28 -2.276 0.681 7.212 1.00 0.00 C ATOM 386 NE1 TRP A 28 -2.219 2.027 8.997 1.00 0.00 N ATOM 387 CE2 TRP A 28 -2.054 0.725 8.595 1.00 0.00 C ATOM 388 CE3 TRP A 28 -2.159 -0.545 6.540 1.00 0.00 C ATOM 389 CZ2 TRP A 28 -1.744 -0.419 9.337 1.00 0.00 C ATOM 390 CZ3 TRP A 28 -1.850 -1.677 7.271 1.00 0.00 C ATOM 391 CH2 TRP A 28 -1.640 -1.607 8.655 1.00 0.00 C ATOM 0 H TRP A 28 -2.173 5.059 5.358 1.00 0.00 H new ATOM 0 HA TRP A 28 -0.828 2.496 4.802 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -3.722 3.159 5.425 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -3.211 1.598 4.816 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -2.731 3.856 7.933 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -2.120 2.368 9.953 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -2.308 -0.603 5.472 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -1.592 -0.370 10.405 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -1.769 -2.629 6.768 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -1.391 -2.507 9.197 1.00 0.00 H new ATOM 402 N PHE A 29 -1.316 2.386 2.438 1.00 0.00 N ATOM 403 CA PHE A 29 -1.383 2.375 0.994 1.00 0.00 C ATOM 404 C PHE A 29 -1.901 0.990 0.530 1.00 0.00 C ATOM 405 O PHE A 29 -1.830 0.011 1.275 1.00 0.00 O ATOM 406 CB PHE A 29 0.051 2.593 0.400 1.00 0.00 C ATOM 407 CG PHE A 29 0.824 3.787 0.943 1.00 0.00 C ATOM 408 CD1 PHE A 29 1.271 3.787 2.240 1.00 0.00 C ATOM 409 CD2 PHE A 29 1.117 4.888 0.148 1.00 0.00 C ATOM 410 CE1 PHE A 29 1.960 4.836 2.748 1.00 0.00 C ATOM 411 CE2 PHE A 29 1.818 5.958 0.663 1.00 0.00 C ATOM 412 CZ PHE A 29 2.242 5.922 1.974 1.00 0.00 C ATOM 0 H PHE A 29 -0.696 1.673 2.821 1.00 0.00 H new ATOM 0 HA PHE A 29 -2.049 3.168 0.654 1.00 0.00 H new ATOM 0 HB2 PHE A 29 0.638 1.693 0.581 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -0.038 2.704 -0.681 1.00 0.00 H new ATOM 0 HD1 PHE A 29 1.069 2.933 2.869 1.00 0.00 H new ATOM 0 HD2 PHE A 29 0.793 4.906 -0.882 1.00 0.00 H new ATOM 0 HE1 PHE A 29 2.289 4.812 3.776 1.00 0.00 H new ATOM 0 HE2 PHE A 29 2.033 6.817 0.044 1.00 0.00 H new ATOM 0 HZ PHE A 29 2.796 6.752 2.387 1.00 0.00 H new ATOM 422 N HIS A 30 -2.412 0.916 -0.683 1.00 0.00 N ATOM 423 CA HIS A 30 -2.810 -0.376 -1.277 1.00 0.00 C ATOM 424 C HIS A 30 -1.684 -0.864 -2.115 1.00 0.00 C ATOM 425 O HIS A 30 -1.090 -0.083 -2.833 1.00 0.00 O ATOM 426 CB HIS A 30 -4.022 -0.253 -2.216 1.00 0.00 C ATOM 427 CG HIS A 30 -5.358 -0.070 -1.622 1.00 0.00 C ATOM 428 ND1 HIS A 30 -5.973 1.147 -1.594 1.00 0.00 N ATOM 429 CD2 HIS A 30 -6.251 -0.968 -1.141 1.00 0.00 C ATOM 430 CE1 HIS A 30 -7.203 1.000 -1.121 1.00 0.00 C ATOM 431 NE2 HIS A 30 -7.394 -0.278 -0.844 1.00 0.00 N ATOM 0 H HIS A 30 -2.567 1.724 -1.287 1.00 0.00 H new ATOM 0 HA HIS A 30 -3.065 -1.044 -0.454 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.839 0.588 -2.885 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -4.054 -1.150 -2.834 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -6.091 -2.029 -1.016 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -7.926 1.791 -0.985 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -8.252 -0.683 -0.470 1.00 0.00 H new ATOM 439 N GLN A 31 -1.402 -2.142 -2.051 1.00 0.00 N ATOM 440 CA GLN A 31 -0.351 -2.721 -2.882 1.00 0.00 C ATOM 441 C GLN A 31 -0.554 -2.427 -4.360 1.00 0.00 C ATOM 442 O GLN A 31 0.319 -1.922 -4.991 1.00 0.00 O ATOM 443 CB GLN A 31 -0.163 -4.212 -2.629 1.00 0.00 C ATOM 444 CG GLN A 31 0.465 -4.517 -1.291 1.00 0.00 C ATOM 445 CD GLN A 31 0.576 -5.993 -1.020 1.00 0.00 C ATOM 446 OE1 GLN A 31 1.543 -6.620 -1.383 1.00 0.00 O ATOM 447 NE2 GLN A 31 -0.383 -6.539 -0.341 1.00 0.00 N ATOM 0 H GLN A 31 -1.877 -2.806 -1.439 1.00 0.00 H new ATOM 0 HA GLN A 31 0.574 -2.229 -2.582 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -1.132 -4.708 -2.689 1.00 0.00 H new ATOM 0 HB3 GLN A 31 0.460 -4.632 -3.419 1.00 0.00 H new ATOM 0 HG2 GLN A 31 1.458 -4.069 -1.251 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -0.127 -4.051 -0.503 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -1.185 -5.980 -0.051 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -0.336 -7.528 -0.097 1.00 0.00 H new ATOM 456 N VAL A 32 -1.735 -2.677 -4.876 1.00 0.00 N ATOM 457 CA VAL A 32 -1.985 -2.463 -6.293 1.00 0.00 C ATOM 458 C VAL A 32 -1.941 -0.953 -6.678 1.00 0.00 C ATOM 459 O VAL A 32 -1.356 -0.576 -7.684 1.00 0.00 O ATOM 460 CB VAL A 32 -3.333 -3.091 -6.742 1.00 0.00 C ATOM 461 CG1 VAL A 32 -4.479 -2.456 -6.003 1.00 0.00 C ATOM 462 CG2 VAL A 32 -3.520 -2.929 -8.224 1.00 0.00 C ATOM 0 H VAL A 32 -2.534 -3.025 -4.347 1.00 0.00 H new ATOM 0 HA VAL A 32 -1.177 -2.968 -6.823 1.00 0.00 H new ATOM 0 HB VAL A 32 -3.312 -4.155 -6.507 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -5.416 -2.907 -6.329 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -4.353 -2.614 -4.932 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -4.499 -1.386 -6.212 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -4.469 -3.374 -8.522 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -3.522 -1.869 -8.477 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -2.705 -3.426 -8.750 1.00 0.00 H new ATOM 472 N CYS A 33 -2.530 -0.122 -5.832 1.00 0.00 N ATOM 473 CA CYS A 33 -2.660 1.300 -6.110 1.00 0.00 C ATOM 474 C CYS A 33 -1.293 2.018 -6.027 1.00 0.00 C ATOM 475 O CYS A 33 -1.080 3.027 -6.693 1.00 0.00 O ATOM 476 CB CYS A 33 -3.756 1.976 -5.216 1.00 0.00 C ATOM 477 SG CYS A 33 -3.276 2.417 -3.556 1.00 0.00 S ATOM 0 H CYS A 33 -2.929 -0.412 -4.939 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.006 1.403 -7.138 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.099 2.878 -5.722 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -4.610 1.301 -5.155 1.00 0.00 H new ATOM 0 HG CYS A 33 -2.300 1.650 -3.168 1.00 0.00 H new ATOM 482 N VAL A 34 -0.367 1.490 -5.216 1.00 0.00 N ATOM 483 CA VAL A 34 0.932 2.067 -5.113 1.00 0.00 C ATOM 484 C VAL A 34 1.997 1.165 -5.840 1.00 0.00 C ATOM 485 O VAL A 34 3.206 1.389 -5.735 1.00 0.00 O ATOM 486 CB VAL A 34 1.301 2.305 -3.620 1.00 0.00 C ATOM 487 CG1 VAL A 34 1.890 1.122 -2.920 1.00 0.00 C ATOM 488 CG2 VAL A 34 2.076 3.560 -3.443 1.00 0.00 C ATOM 0 H VAL A 34 -0.516 0.666 -4.633 1.00 0.00 H new ATOM 0 HA VAL A 34 0.929 3.036 -5.612 1.00 0.00 H new ATOM 0 HB VAL A 34 0.353 2.444 -3.100 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.114 1.385 -1.886 1.00 0.00 H new ATOM 0 HG12 VAL A 34 1.178 0.297 -2.938 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.808 0.821 -3.425 1.00 0.00 H new ATOM 0 HG21 VAL A 34 2.316 3.694 -2.388 1.00 0.00 H new ATOM 0 HG22 VAL A 34 2.999 3.502 -4.021 1.00 0.00 H new ATOM 0 HG23 VAL A 34 1.483 4.406 -3.790 1.00 0.00 H new ATOM 498 N GLY A 35 1.504 0.187 -6.612 1.00 0.00 N ATOM 499 CA GLY A 35 2.364 -0.717 -7.409 1.00 0.00 C ATOM 500 C GLY A 35 3.314 -1.658 -6.632 1.00 0.00 C ATOM 501 O GLY A 35 4.446 -1.891 -7.068 1.00 0.00 O ATOM 0 H GLY A 35 0.506 -0.004 -6.706 1.00 0.00 H new ATOM 0 HA2 GLY A 35 1.718 -1.332 -8.036 1.00 0.00 H new ATOM 0 HA3 GLY A 35 2.968 -0.105 -8.078 1.00 0.00 H new ATOM 505 N VAL A 36 2.861 -2.191 -5.519 1.00 0.00 N ATOM 506 CA VAL A 36 3.611 -3.159 -4.725 1.00 0.00 C ATOM 507 C VAL A 36 3.149 -4.569 -5.075 1.00 0.00 C ATOM 508 O VAL A 36 1.985 -4.772 -5.437 1.00 0.00 O ATOM 509 CB VAL A 36 3.360 -2.919 -3.205 1.00 0.00 C ATOM 510 CG1 VAL A 36 3.970 -4.001 -2.329 1.00 0.00 C ATOM 511 CG2 VAL A 36 3.828 -1.566 -2.785 1.00 0.00 C ATOM 0 H VAL A 36 1.947 -1.965 -5.127 1.00 0.00 H new ATOM 0 HA VAL A 36 4.672 -3.042 -4.943 1.00 0.00 H new ATOM 0 HB VAL A 36 2.281 -2.970 -3.061 1.00 0.00 H new ATOM 0 HG11 VAL A 36 3.763 -3.781 -1.282 1.00 0.00 H new ATOM 0 HG12 VAL A 36 3.537 -4.967 -2.589 1.00 0.00 H new ATOM 0 HG13 VAL A 36 5.048 -4.032 -2.487 1.00 0.00 H new ATOM 0 HG21 VAL A 36 3.639 -1.430 -1.720 1.00 0.00 H new ATOM 0 HG22 VAL A 36 4.897 -1.474 -2.978 1.00 0.00 H new ATOM 0 HG23 VAL A 36 3.291 -0.804 -3.349 1.00 0.00 H new ATOM 521 N SER A 37 4.042 -5.531 -4.980 1.00 0.00 N ATOM 522 CA SER A 37 3.693 -6.889 -5.210 1.00 0.00 C ATOM 523 C SER A 37 3.500 -7.541 -3.845 1.00 0.00 C ATOM 524 O SER A 37 4.128 -7.107 -2.874 1.00 0.00 O ATOM 525 CB SER A 37 4.823 -7.564 -5.993 1.00 0.00 C ATOM 526 OG SER A 37 6.069 -7.387 -5.328 1.00 0.00 O ATOM 0 H SER A 37 5.022 -5.380 -4.741 1.00 0.00 H new ATOM 0 HA SER A 37 2.777 -6.983 -5.793 1.00 0.00 H new ATOM 0 HB2 SER A 37 4.611 -8.628 -6.103 1.00 0.00 H new ATOM 0 HB3 SER A 37 4.878 -7.144 -6.997 1.00 0.00 H new ATOM 0 HG SER A 37 6.779 -7.826 -5.841 1.00 0.00 H new ATOM 532 N PRO A 38 2.655 -8.589 -3.734 1.00 0.00 N ATOM 533 CA PRO A 38 2.391 -9.256 -2.437 1.00 0.00 C ATOM 534 C PRO A 38 3.669 -9.822 -1.807 1.00 0.00 C ATOM 535 O PRO A 38 3.746 -10.002 -0.607 1.00 0.00 O ATOM 536 CB PRO A 38 1.406 -10.389 -2.803 1.00 0.00 C ATOM 537 CG PRO A 38 1.595 -10.576 -4.272 1.00 0.00 C ATOM 538 CD PRO A 38 1.886 -9.211 -4.825 1.00 0.00 C ATOM 0 HA PRO A 38 1.994 -8.564 -1.694 1.00 0.00 H new ATOM 0 HB2 PRO A 38 1.628 -11.303 -2.253 1.00 0.00 H new ATOM 0 HB3 PRO A 38 0.378 -10.116 -2.565 1.00 0.00 H new ATOM 0 HG2 PRO A 38 2.416 -11.264 -4.476 1.00 0.00 H new ATOM 0 HG3 PRO A 38 0.702 -11.001 -4.730 1.00 0.00 H new ATOM 0 HD2 PRO A 38 2.460 -9.261 -5.750 1.00 0.00 H new ATOM 0 HD3 PRO A 38 0.973 -8.658 -5.046 1.00 0.00 H new ATOM 546 N GLU A 39 4.670 -10.058 -2.641 1.00 0.00 N ATOM 547 CA GLU A 39 5.933 -10.593 -2.218 1.00 0.00 C ATOM 548 C GLU A 39 6.733 -9.516 -1.479 1.00 0.00 C ATOM 549 O GLU A 39 7.452 -9.803 -0.529 1.00 0.00 O ATOM 550 CB GLU A 39 6.713 -11.086 -3.444 1.00 0.00 C ATOM 551 CG GLU A 39 8.042 -11.750 -3.132 1.00 0.00 C ATOM 552 CD GLU A 39 8.733 -12.226 -4.391 1.00 0.00 C ATOM 553 OE1 GLU A 39 8.266 -13.219 -4.986 1.00 0.00 O ATOM 554 OE2 GLU A 39 9.710 -11.606 -4.825 1.00 0.00 O ATOM 0 H GLU A 39 4.616 -9.877 -3.643 1.00 0.00 H new ATOM 0 HA GLU A 39 5.766 -11.430 -1.540 1.00 0.00 H new ATOM 0 HB2 GLU A 39 6.090 -11.793 -3.992 1.00 0.00 H new ATOM 0 HB3 GLU A 39 6.893 -10.239 -4.106 1.00 0.00 H new ATOM 0 HG2 GLU A 39 8.687 -11.046 -2.606 1.00 0.00 H new ATOM 0 HG3 GLU A 39 7.880 -12.595 -2.463 1.00 0.00 H new ATOM 561 N MET A 40 6.577 -8.254 -1.911 1.00 0.00 N ATOM 562 CA MET A 40 7.374 -7.179 -1.342 1.00 0.00 C ATOM 563 C MET A 40 6.909 -6.825 0.048 1.00 0.00 C ATOM 564 O MET A 40 7.724 -6.593 0.928 1.00 0.00 O ATOM 565 CB MET A 40 7.369 -5.913 -2.211 1.00 0.00 C ATOM 566 CG MET A 40 8.463 -4.925 -1.768 1.00 0.00 C ATOM 567 SD MET A 40 8.709 -3.480 -2.844 1.00 0.00 S ATOM 568 CE MET A 40 7.306 -2.470 -2.445 1.00 0.00 C ATOM 0 H MET A 40 5.920 -7.967 -2.636 1.00 0.00 H new ATOM 0 HA MET A 40 8.395 -7.559 -1.300 1.00 0.00 H new ATOM 0 HB2 MET A 40 7.524 -6.186 -3.255 1.00 0.00 H new ATOM 0 HB3 MET A 40 6.394 -5.431 -2.149 1.00 0.00 H new ATOM 0 HG2 MET A 40 8.222 -4.571 -0.766 1.00 0.00 H new ATOM 0 HG3 MET A 40 9.407 -5.466 -1.696 1.00 0.00 H new ATOM 0 HE1 MET A 40 6.609 -2.467 -3.283 1.00 0.00 H new ATOM 0 HE2 MET A 40 6.809 -2.870 -1.561 1.00 0.00 H new ATOM 0 HE3 MET A 40 7.637 -1.451 -2.245 1.00 0.00 H new ATOM 578 N ALA A 41 5.596 -6.827 0.244 1.00 0.00 N ATOM 579 CA ALA A 41 4.971 -6.409 1.509 1.00 0.00 C ATOM 580 C ALA A 41 5.490 -7.207 2.720 1.00 0.00 C ATOM 581 O ALA A 41 5.853 -6.632 3.740 1.00 0.00 O ATOM 582 CB ALA A 41 3.435 -6.530 1.395 1.00 0.00 C ATOM 0 H ALA A 41 4.926 -7.118 -0.468 1.00 0.00 H new ATOM 0 HA ALA A 41 5.246 -5.369 1.683 1.00 0.00 H new ATOM 0 HB1 ALA A 41 2.975 -6.220 2.333 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.079 -5.891 0.587 1.00 0.00 H new ATOM 0 HB3 ALA A 41 3.166 -7.565 1.184 1.00 0.00 H new ATOM 588 N GLU A 42 5.528 -8.508 2.593 1.00 0.00 N ATOM 589 CA GLU A 42 5.948 -9.354 3.703 1.00 0.00 C ATOM 590 C GLU A 42 7.471 -9.603 3.733 1.00 0.00 C ATOM 591 O GLU A 42 8.007 -10.044 4.759 1.00 0.00 O ATOM 592 CB GLU A 42 5.178 -10.684 3.722 1.00 0.00 C ATOM 593 CG GLU A 42 3.677 -10.519 3.779 1.00 0.00 C ATOM 594 CD GLU A 42 2.954 -11.827 3.927 1.00 0.00 C ATOM 595 OE1 GLU A 42 3.061 -12.706 3.033 1.00 0.00 O ATOM 596 OE2 GLU A 42 2.253 -12.004 4.949 1.00 0.00 O ATOM 0 H GLU A 42 5.277 -9.011 1.742 1.00 0.00 H new ATOM 0 HA GLU A 42 5.703 -8.800 4.609 1.00 0.00 H new ATOM 0 HB2 GLU A 42 5.438 -11.256 2.831 1.00 0.00 H new ATOM 0 HB3 GLU A 42 5.503 -11.269 4.583 1.00 0.00 H new ATOM 0 HG2 GLU A 42 3.419 -9.869 4.615 1.00 0.00 H new ATOM 0 HG3 GLU A 42 3.336 -10.021 2.871 1.00 0.00 H new ATOM 603 N ASN A 43 8.173 -9.296 2.644 1.00 0.00 N ATOM 604 CA ASN A 43 9.597 -9.630 2.554 1.00 0.00 C ATOM 605 C ASN A 43 10.550 -8.428 2.601 1.00 0.00 C ATOM 606 O ASN A 43 11.677 -8.560 3.085 1.00 0.00 O ATOM 607 CB ASN A 43 9.893 -10.488 1.322 1.00 0.00 C ATOM 608 CG ASN A 43 9.417 -11.930 1.443 1.00 0.00 C ATOM 609 OD1 ASN A 43 9.429 -12.509 2.520 1.00 0.00 O ATOM 610 ND2 ASN A 43 8.987 -12.514 0.338 1.00 0.00 N ATOM 0 H ASN A 43 7.790 -8.825 1.824 1.00 0.00 H new ATOM 0 HA ASN A 43 9.797 -10.202 3.460 1.00 0.00 H new ATOM 0 HB2 ASN A 43 9.420 -10.032 0.452 1.00 0.00 H new ATOM 0 HB3 ASN A 43 10.968 -10.485 1.139 1.00 0.00 H new ATOM 0 HD21 ASN A 43 8.652 -13.477 0.367 1.00 0.00 H new ATOM 0 HD22 ASN A 43 8.991 -12.002 -0.544 1.00 0.00 H new ATOM 617 N GLU A 44 10.137 -7.289 2.105 1.00 0.00 N ATOM 618 CA GLU A 44 11.023 -6.118 2.075 1.00 0.00 C ATOM 619 C GLU A 44 10.371 -4.893 2.681 1.00 0.00 C ATOM 620 O GLU A 44 9.164 -4.856 2.879 1.00 0.00 O ATOM 621 CB GLU A 44 11.577 -5.811 0.664 1.00 0.00 C ATOM 622 CG GLU A 44 12.504 -6.878 0.105 1.00 0.00 C ATOM 623 CD GLU A 44 13.147 -6.470 -1.195 1.00 0.00 C ATOM 624 OE1 GLU A 44 14.206 -5.819 -1.148 1.00 0.00 O ATOM 625 OE2 GLU A 44 12.635 -6.810 -2.267 1.00 0.00 O ATOM 0 H GLU A 44 9.207 -7.133 1.717 1.00 0.00 H new ATOM 0 HA GLU A 44 11.878 -6.384 2.697 1.00 0.00 H new ATOM 0 HB2 GLU A 44 10.739 -5.680 -0.021 1.00 0.00 H new ATOM 0 HB3 GLU A 44 12.113 -4.863 0.696 1.00 0.00 H new ATOM 0 HG2 GLU A 44 13.282 -7.097 0.837 1.00 0.00 H new ATOM 0 HG3 GLU A 44 11.941 -7.799 -0.047 1.00 0.00 H new ATOM 632 N ASP A 45 11.184 -3.888 2.958 1.00 0.00 N ATOM 633 CA ASP A 45 10.744 -2.661 3.609 1.00 0.00 C ATOM 634 C ASP A 45 9.969 -1.778 2.626 1.00 0.00 C ATOM 635 O ASP A 45 10.524 -1.296 1.618 1.00 0.00 O ATOM 636 CB ASP A 45 11.962 -1.864 4.106 1.00 0.00 C ATOM 637 CG ASP A 45 12.903 -2.640 5.002 1.00 0.00 C ATOM 638 OD1 ASP A 45 12.683 -2.668 6.238 1.00 0.00 O ATOM 639 OD2 ASP A 45 13.902 -3.218 4.465 1.00 0.00 O ATOM 0 H ASP A 45 12.179 -3.899 2.736 1.00 0.00 H new ATOM 0 HA ASP A 45 10.102 -2.937 4.445 1.00 0.00 H new ATOM 0 HB2 ASP A 45 12.520 -1.503 3.242 1.00 0.00 H new ATOM 0 HB3 ASP A 45 11.609 -0.986 4.647 1.00 0.00 H new ATOM 644 N TYR A 46 8.696 -1.571 2.895 1.00 0.00 N ATOM 645 CA TYR A 46 7.912 -0.672 2.075 1.00 0.00 C ATOM 646 C TYR A 46 8.155 0.811 2.435 1.00 0.00 C ATOM 647 O TYR A 46 7.765 1.297 3.502 1.00 0.00 O ATOM 648 CB TYR A 46 6.398 -1.011 2.069 1.00 0.00 C ATOM 649 CG TYR A 46 5.588 0.054 1.343 1.00 0.00 C ATOM 650 CD1 TYR A 46 5.477 0.063 -0.035 1.00 0.00 C ATOM 651 CD2 TYR A 46 4.966 1.069 2.053 1.00 0.00 C ATOM 652 CE1 TYR A 46 4.772 1.070 -0.678 1.00 0.00 C ATOM 653 CE2 TYR A 46 4.264 2.054 1.414 1.00 0.00 C ATOM 654 CZ TYR A 46 4.175 2.046 0.051 1.00 0.00 C ATOM 655 OH TYR A 46 3.504 3.042 -0.578 1.00 0.00 O ATOM 0 H TYR A 46 8.188 -2.007 3.665 1.00 0.00 H new ATOM 0 HA TYR A 46 8.267 -0.826 1.056 1.00 0.00 H new ATOM 0 HB2 TYR A 46 6.243 -1.977 1.589 1.00 0.00 H new ATOM 0 HB3 TYR A 46 6.041 -1.104 3.095 1.00 0.00 H new ATOM 0 HD1 TYR A 46 5.943 -0.720 -0.615 1.00 0.00 H new ATOM 0 HD2 TYR A 46 5.037 1.082 3.131 1.00 0.00 H new ATOM 0 HE1 TYR A 46 4.699 1.077 -1.755 1.00 0.00 H new ATOM 0 HE2 TYR A 46 3.782 2.834 1.985 1.00 0.00 H new ATOM 0 HH TYR A 46 2.716 3.290 -0.050 1.00 0.00 H new ATOM 665 N ILE A 47 8.822 1.491 1.550 1.00 0.00 N ATOM 666 CA ILE A 47 9.026 2.911 1.657 1.00 0.00 C ATOM 667 C ILE A 47 8.097 3.565 0.629 1.00 0.00 C ATOM 668 O ILE A 47 7.821 2.953 -0.390 1.00 0.00 O ATOM 669 CB ILE A 47 10.513 3.288 1.366 1.00 0.00 C ATOM 670 CG1 ILE A 47 11.477 2.498 2.286 1.00 0.00 C ATOM 671 CG2 ILE A 47 10.721 4.776 1.566 1.00 0.00 C ATOM 672 CD1 ILE A 47 11.272 2.738 3.777 1.00 0.00 C ATOM 0 H ILE A 47 9.246 1.073 0.722 1.00 0.00 H new ATOM 0 HA ILE A 47 8.805 3.257 2.667 1.00 0.00 H new ATOM 0 HB ILE A 47 10.732 3.027 0.331 1.00 0.00 H new ATOM 0 HG12 ILE A 47 11.360 1.433 2.084 1.00 0.00 H new ATOM 0 HG13 ILE A 47 12.503 2.761 2.027 1.00 0.00 H new ATOM 0 HG21 ILE A 47 11.761 5.029 1.361 1.00 0.00 H new ATOM 0 HG22 ILE A 47 10.072 5.329 0.886 1.00 0.00 H new ATOM 0 HG23 ILE A 47 10.479 5.042 2.595 1.00 0.00 H new ATOM 0 HD11 ILE A 47 11.990 2.145 4.343 1.00 0.00 H new ATOM 0 HD12 ILE A 47 11.420 3.795 3.999 1.00 0.00 H new ATOM 0 HD13 ILE A 47 10.260 2.446 4.057 1.00 0.00 H new ATOM 684 N CYS A 48 7.590 4.776 0.884 1.00 0.00 N ATOM 685 CA CYS A 48 6.654 5.377 -0.046 1.00 0.00 C ATOM 686 C CYS A 48 7.337 6.537 -0.753 1.00 0.00 C ATOM 687 O CYS A 48 8.467 6.890 -0.408 1.00 0.00 O ATOM 688 CB CYS A 48 5.441 5.937 0.684 1.00 0.00 C ATOM 689 SG CYS A 48 5.722 7.566 1.432 1.00 0.00 S ATOM 0 H CYS A 48 7.810 5.339 1.706 1.00 0.00 H new ATOM 0 HA CYS A 48 6.334 4.609 -0.750 1.00 0.00 H new ATOM 0 HB2 CYS A 48 4.609 6.008 -0.016 1.00 0.00 H new ATOM 0 HB3 CYS A 48 5.143 5.236 1.464 1.00 0.00 H new ATOM 0 HG CYS A 48 6.481 7.437 2.480 1.00 0.00 H new ATOM 694 N ILE A 49 6.625 7.153 -1.676 1.00 0.00 N ATOM 695 CA ILE A 49 7.095 8.296 -2.435 1.00 0.00 C ATOM 696 C ILE A 49 7.548 9.474 -1.520 1.00 0.00 C ATOM 697 O ILE A 49 8.591 10.080 -1.756 1.00 0.00 O ATOM 698 CB ILE A 49 6.013 8.759 -3.445 1.00 0.00 C ATOM 699 CG1 ILE A 49 6.510 9.939 -4.245 1.00 0.00 C ATOM 700 CG2 ILE A 49 4.684 9.071 -2.753 1.00 0.00 C ATOM 701 CD1 ILE A 49 5.559 10.386 -5.316 1.00 0.00 C ATOM 0 H ILE A 49 5.679 6.865 -1.926 1.00 0.00 H new ATOM 0 HA ILE A 49 7.977 7.975 -2.989 1.00 0.00 H new ATOM 0 HB ILE A 49 5.823 7.935 -4.133 1.00 0.00 H new ATOM 0 HG12 ILE A 49 6.698 10.772 -3.568 1.00 0.00 H new ATOM 0 HG13 ILE A 49 7.464 9.679 -4.704 1.00 0.00 H new ATOM 0 HG21 ILE A 49 3.954 9.392 -3.496 1.00 0.00 H new ATOM 0 HG22 ILE A 49 4.319 8.177 -2.247 1.00 0.00 H new ATOM 0 HG23 ILE A 49 4.832 9.867 -2.023 1.00 0.00 H new ATOM 0 HD11 ILE A 49 5.984 11.237 -5.848 1.00 0.00 H new ATOM 0 HD12 ILE A 49 5.389 9.568 -6.016 1.00 0.00 H new ATOM 0 HD13 ILE A 49 4.612 10.678 -4.863 1.00 0.00 H new ATOM 713 N ASN A 50 6.782 9.743 -0.460 1.00 0.00 N ATOM 714 CA ASN A 50 7.091 10.840 0.478 1.00 0.00 C ATOM 715 C ASN A 50 8.259 10.467 1.392 1.00 0.00 C ATOM 716 O ASN A 50 9.051 11.310 1.779 1.00 0.00 O ATOM 717 CB ASN A 50 5.859 11.198 1.331 1.00 0.00 C ATOM 718 CG ASN A 50 4.707 11.770 0.531 1.00 0.00 C ATOM 719 OD1 ASN A 50 3.868 11.038 0.023 1.00 0.00 O ATOM 720 ND2 ASN A 50 4.656 13.076 0.425 1.00 0.00 N ATOM 0 H ASN A 50 5.940 9.218 -0.224 1.00 0.00 H new ATOM 0 HA ASN A 50 7.373 11.709 -0.116 1.00 0.00 H new ATOM 0 HB2 ASN A 50 5.518 10.304 1.853 1.00 0.00 H new ATOM 0 HB3 ASN A 50 6.154 11.919 2.093 1.00 0.00 H new ATOM 0 HD21 ASN A 50 3.897 13.516 -0.096 1.00 0.00 H new ATOM 0 HD22 ASN A 50 5.375 13.652 0.863 1.00 0.00 H new ATOM 727 N CYS A 51 8.360 9.192 1.712 1.00 0.00 N ATOM 728 CA CYS A 51 9.439 8.706 2.558 1.00 0.00 C ATOM 729 C CYS A 51 10.750 8.619 1.772 1.00 0.00 C ATOM 730 O CYS A 51 11.830 8.786 2.327 1.00 0.00 O ATOM 731 CB CYS A 51 9.110 7.329 3.176 1.00 0.00 C ATOM 732 SG CYS A 51 7.862 7.280 4.503 1.00 0.00 S ATOM 0 H CYS A 51 7.709 8.471 1.400 1.00 0.00 H new ATOM 0 HA CYS A 51 9.554 9.424 3.370 1.00 0.00 H new ATOM 0 HB2 CYS A 51 8.774 6.672 2.374 1.00 0.00 H new ATOM 0 HB3 CYS A 51 10.035 6.906 3.568 1.00 0.00 H new ATOM 0 HG CYS A 51 6.946 8.172 4.270 1.00 0.00 H new ATOM 737 N ALA A 52 10.636 8.395 0.472 1.00 0.00 N ATOM 738 CA ALA A 52 11.802 8.224 -0.381 1.00 0.00 C ATOM 739 C ALA A 52 12.350 9.575 -0.850 1.00 0.00 C ATOM 740 CB ALA A 52 11.461 7.340 -1.565 1.00 0.00 C ATOM 0 H ALA A 52 9.744 8.327 -0.017 1.00 0.00 H new ATOM 0 HA ALA A 52 12.583 7.737 0.204 1.00 0.00 H new ATOM 0 HB1 ALA A 52 12.342 7.220 -2.195 1.00 0.00 H new ATOM 0 HB2 ALA A 52 11.135 6.363 -1.208 1.00 0.00 H new ATOM 0 HB3 ALA A 52 10.661 7.800 -2.144 1.00 0.00 H new