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 -115:sc= -2.22! USER MOD Set 1.2: A 25 CYS SG : rot 132:sc= 0.843 USER MOD Set 1.3: A 48 CYS SG : rot -72:sc= 1.58 USER MOD Set 1.4: A 50 ASN : amide:sc= -0.249 K(o=-0.27,f=-0.92) USER MOD Set 1.5: A 51 CYS SG : rot 34:sc= -0.232 USER MOD Set 2.1: A 3 CYS SG : rot -133:sc= -1.74! USER MOD Set 2.2: A 8 CYS SG : rot 124:sc= 1.28 USER MOD Set 2.3: A 30 HIS : no HD1:sc= -1.3 K(o=-7.9,f=-11) USER MOD Set 2.4: A 33 CYS SG : rot 169:sc= -6.17! USER MOD Single : A 6 GLN : amide:sc= -1.12 K(o=-1.1,f=-2.1!) USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=-0.47) USER MOD Single : A 9 GLN : amide:sc= -1.52 K(o=-1.5,f=-0.65) 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= -0.216 X(o=-0.22,f=-0.3) USER MOD Single : A 31 GLN : amide:sc= -2.4! C(o=-2.4!,f=-8.4!) USER MOD Single : A 37 SER OG : rot 180:sc= 0.0168 USER MOD Single : A 40 MET CE :methyl 142:sc= -1.55 (180deg=-4.42!) USER MOD Single : A 43 ASN : amide:sc= 0 K(o=0,f=-0.6) USER MOD Single : A 46 TYR OH : rot 143:sc= 0.0547! USER MOD ----------------------------------------------------------------- ATOM 11 N VAL A 2 -10.622 6.734 1.548 1.00 0.00 N ATOM 12 CA VAL A 2 -9.538 6.821 0.584 1.00 0.00 C ATOM 13 C VAL A 2 -8.227 6.628 1.344 1.00 0.00 C ATOM 14 O VAL A 2 -8.055 7.192 2.429 1.00 0.00 O ATOM 15 CB VAL A 2 -9.524 8.215 -0.125 1.00 0.00 C ATOM 16 CG1 VAL A 2 -8.409 8.303 -1.156 1.00 0.00 C ATOM 17 CG2 VAL A 2 -10.872 8.527 -0.774 1.00 0.00 C ATOM 0 HA VAL A 2 -9.669 6.057 -0.182 1.00 0.00 H new ATOM 0 HB VAL A 2 -9.336 8.962 0.646 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -8.428 9.285 -1.630 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.447 8.156 -0.665 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.552 7.532 -1.913 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -10.826 9.503 -1.257 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -11.103 7.764 -1.518 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -11.650 8.537 -0.011 1.00 0.00 H new ATOM 27 N CYS A 3 -7.319 5.828 0.813 1.00 0.00 N ATOM 28 CA CYS A 3 -6.071 5.584 1.511 1.00 0.00 C ATOM 29 C CYS A 3 -5.005 6.580 1.001 1.00 0.00 C ATOM 30 O CYS A 3 -5.318 7.511 0.220 1.00 0.00 O ATOM 31 CB CYS A 3 -5.586 4.110 1.283 1.00 0.00 C ATOM 32 SG CYS A 3 -4.394 3.881 -0.065 1.00 0.00 S ATOM 0 H CYS A 3 -7.419 5.346 -0.080 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.226 5.726 2.581 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.137 3.746 2.207 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -6.457 3.486 1.084 1.00 0.00 H new ATOM 0 HG CYS A 3 -4.754 2.868 -0.795 1.00 0.00 H new ATOM 37 N ALA A 4 -3.774 6.389 1.418 1.00 0.00 N ATOM 38 CA ALA A 4 -2.689 7.210 0.944 1.00 0.00 C ATOM 39 C ALA A 4 -2.092 6.545 -0.290 1.00 0.00 C ATOM 40 O ALA A 4 -1.693 5.415 -0.220 1.00 0.00 O ATOM 41 CB ALA A 4 -1.625 7.339 2.029 1.00 0.00 C ATOM 0 H ALA A 4 -3.501 5.669 2.087 1.00 0.00 H new ATOM 0 HA ALA A 4 -3.053 8.207 0.695 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -0.807 7.961 1.665 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -2.063 7.798 2.915 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -1.243 6.350 2.284 1.00 0.00 H new ATOM 47 N ALA A 5 -2.128 7.219 -1.419 1.00 0.00 N ATOM 48 CA ALA A 5 -1.463 6.774 -2.650 1.00 0.00 C ATOM 49 C ALA A 5 -1.650 7.821 -3.695 1.00 0.00 C ATOM 50 O ALA A 5 -2.690 8.477 -3.715 1.00 0.00 O ATOM 51 CB ALA A 5 -2.009 5.439 -3.169 1.00 0.00 C ATOM 0 H ALA A 5 -2.623 8.105 -1.521 1.00 0.00 H new ATOM 0 HA ALA A 5 -0.408 6.622 -2.423 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -1.481 5.159 -4.080 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -1.862 4.667 -2.413 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -3.073 5.540 -3.383 1.00 0.00 H new ATOM 57 N GLN A 6 -0.611 8.035 -4.526 1.00 0.00 N ATOM 58 CA GLN A 6 -0.662 8.961 -5.681 1.00 0.00 C ATOM 59 C GLN A 6 -1.927 8.688 -6.510 1.00 0.00 C ATOM 60 O GLN A 6 -2.641 9.595 -6.886 1.00 0.00 O ATOM 61 CB GLN A 6 0.561 8.658 -6.570 1.00 0.00 C ATOM 62 CG GLN A 6 1.899 8.744 -5.858 1.00 0.00 C ATOM 63 CD GLN A 6 3.033 8.203 -6.713 1.00 0.00 C ATOM 64 OE1 GLN A 6 3.657 8.927 -7.477 1.00 0.00 O ATOM 65 NE2 GLN A 6 3.289 6.926 -6.591 1.00 0.00 N ATOM 0 H GLN A 6 0.291 7.571 -4.417 1.00 0.00 H new ATOM 0 HA GLN A 6 -0.667 9.994 -5.333 1.00 0.00 H new ATOM 0 HB2 GLN A 6 0.451 7.657 -6.988 1.00 0.00 H new ATOM 0 HB3 GLN A 6 0.565 9.355 -7.408 1.00 0.00 H new ATOM 0 HG2 GLN A 6 2.105 9.782 -5.597 1.00 0.00 H new ATOM 0 HG3 GLN A 6 1.850 8.184 -4.924 1.00 0.00 H new ATOM 0 HE21 GLN A 6 2.745 6.357 -5.942 1.00 0.00 H new ATOM 0 HE22 GLN A 6 4.032 6.500 -7.144 1.00 0.00 H new ATOM 74 N ASN A 7 -2.184 7.427 -6.737 1.00 0.00 N ATOM 75 CA ASN A 7 -3.380 6.991 -7.444 1.00 0.00 C ATOM 76 C ASN A 7 -4.080 5.938 -6.646 1.00 0.00 C ATOM 77 O ASN A 7 -3.687 4.776 -6.681 1.00 0.00 O ATOM 78 CB ASN A 7 -3.059 6.416 -8.856 1.00 0.00 C ATOM 79 CG ASN A 7 -2.490 7.435 -9.845 1.00 0.00 C ATOM 80 OD1 ASN A 7 -2.776 8.622 -9.776 1.00 0.00 O ATOM 81 ND2 ASN A 7 -1.695 6.966 -10.787 1.00 0.00 N ATOM 0 H ASN A 7 -1.575 6.665 -6.440 1.00 0.00 H new ATOM 0 HA ASN A 7 -4.014 7.868 -7.572 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -2.347 5.598 -8.747 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -3.970 5.991 -9.277 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -1.301 7.599 -11.483 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -1.474 5.971 -10.819 1.00 0.00 H new ATOM 88 N CYS A 8 -5.092 6.302 -5.901 1.00 0.00 N ATOM 89 CA CYS A 8 -5.769 5.301 -5.169 1.00 0.00 C ATOM 90 C CYS A 8 -7.029 4.870 -5.871 1.00 0.00 C ATOM 91 O CYS A 8 -7.984 5.625 -5.985 1.00 0.00 O ATOM 92 CB CYS A 8 -6.033 5.653 -3.707 1.00 0.00 C ATOM 93 SG CYS A 8 -6.857 4.300 -2.801 1.00 0.00 S ATOM 0 H CYS A 8 -5.445 7.253 -5.796 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.082 4.456 -5.134 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -5.089 5.891 -3.218 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -6.652 6.549 -3.658 1.00 0.00 H new ATOM 0 HG CYS A 8 -6.144 3.975 -1.764 1.00 0.00 H new ATOM 98 N GLN A 9 -6.997 3.637 -6.335 1.00 0.00 N ATOM 99 CA GLN A 9 -8.099 2.985 -7.030 1.00 0.00 C ATOM 100 C GLN A 9 -9.271 2.688 -6.080 1.00 0.00 C ATOM 101 O GLN A 9 -10.338 2.279 -6.520 1.00 0.00 O ATOM 102 CB GLN A 9 -7.586 1.663 -7.606 1.00 0.00 C ATOM 103 CG GLN A 9 -6.397 1.807 -8.541 1.00 0.00 C ATOM 104 CD GLN A 9 -5.871 0.471 -9.025 1.00 0.00 C ATOM 105 OE1 GLN A 9 -6.608 -0.495 -9.151 1.00 0.00 O ATOM 106 NE2 GLN A 9 -4.585 0.413 -9.264 1.00 0.00 N ATOM 0 H GLN A 9 -6.178 3.038 -6.238 1.00 0.00 H new ATOM 0 HA GLN A 9 -8.459 3.650 -7.815 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -7.308 1.005 -6.783 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -8.399 1.175 -8.144 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -6.686 2.412 -9.400 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -5.599 2.343 -8.028 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -4.006 1.245 -9.146 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -4.162 -0.464 -9.568 1.00 0.00 H new ATOM 115 N ARG A 10 -9.043 2.910 -4.776 1.00 0.00 N ATOM 116 CA ARG A 10 -10.007 2.600 -3.694 1.00 0.00 C ATOM 117 C ARG A 10 -10.525 1.115 -3.724 1.00 0.00 C ATOM 118 O ARG A 10 -11.689 0.878 -3.448 1.00 0.00 O ATOM 119 CB ARG A 10 -11.195 3.583 -3.737 1.00 0.00 C ATOM 120 CG ARG A 10 -10.816 5.052 -3.565 1.00 0.00 C ATOM 121 CD ARG A 10 -12.053 5.941 -3.519 1.00 0.00 C ATOM 122 NE ARG A 10 -12.910 5.615 -2.361 1.00 0.00 N ATOM 123 CZ ARG A 10 -14.216 5.868 -2.269 1.00 0.00 C ATOM 124 NH1 ARG A 10 -14.855 6.471 -3.264 1.00 0.00 N ATOM 125 NH2 ARG A 10 -14.881 5.499 -1.175 1.00 0.00 N ATOM 0 H ARG A 10 -8.173 3.316 -4.433 1.00 0.00 H new ATOM 0 HA ARG A 10 -9.465 2.718 -2.756 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -11.712 3.465 -4.689 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -11.903 3.311 -2.954 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -10.242 5.177 -2.647 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -10.173 5.363 -4.388 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -11.749 6.987 -3.466 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -12.623 5.821 -4.440 1.00 0.00 H new ATOM 0 HE ARG A 10 -12.465 5.158 -1.565 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -14.347 6.744 -4.105 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -15.854 6.662 -3.187 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -14.391 5.027 -0.415 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -15.880 5.689 -1.097 1.00 0.00 H new ATOM 139 N PRO A 11 -9.639 0.080 -3.969 1.00 0.00 N ATOM 140 CA PRO A 11 -10.088 -1.322 -4.072 1.00 0.00 C ATOM 141 C PRO A 11 -10.496 -1.892 -2.715 1.00 0.00 C ATOM 142 O PRO A 11 -9.790 -1.685 -1.699 1.00 0.00 O ATOM 143 CB PRO A 11 -8.844 -2.064 -4.606 1.00 0.00 C ATOM 144 CG PRO A 11 -7.893 -0.983 -5.015 1.00 0.00 C ATOM 145 CD PRO A 11 -8.198 0.177 -4.137 1.00 0.00 C ATOM 0 HA PRO A 11 -10.966 -1.422 -4.710 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -8.407 -2.704 -3.840 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -9.099 -2.705 -5.450 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -6.859 -1.305 -4.893 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -8.024 -0.724 -6.066 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -7.674 0.112 -3.184 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -7.907 1.121 -4.597 1.00 0.00 H new ATOM 153 N CYS A 12 -11.602 -2.603 -2.699 1.00 0.00 N ATOM 154 CA CYS A 12 -12.120 -3.207 -1.499 1.00 0.00 C ATOM 155 C CYS A 12 -12.348 -4.694 -1.736 1.00 0.00 C ATOM 156 O CYS A 12 -13.131 -5.070 -2.607 1.00 0.00 O ATOM 157 CB CYS A 12 -13.441 -2.535 -1.104 1.00 0.00 C ATOM 158 SG CYS A 12 -14.188 -3.165 0.429 1.00 0.00 S ATOM 0 H CYS A 12 -12.170 -2.778 -3.528 1.00 0.00 H new ATOM 0 HA CYS A 12 -11.401 -3.076 -0.691 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -13.269 -1.464 -0.995 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -14.155 -2.662 -1.918 1.00 0.00 H new ATOM 0 HG CYS A 12 -15.295 -2.526 0.667 1.00 0.00 H new ATOM 164 N LYS A 13 -11.621 -5.523 -1.004 1.00 0.00 N ATOM 165 CA LYS A 13 -11.763 -6.975 -1.046 1.00 0.00 C ATOM 166 C LYS A 13 -11.431 -7.509 0.310 1.00 0.00 C ATOM 167 O LYS A 13 -10.828 -6.804 1.115 1.00 0.00 O ATOM 168 CB LYS A 13 -10.817 -7.640 -2.072 1.00 0.00 C ATOM 169 CG LYS A 13 -11.041 -7.262 -3.526 1.00 0.00 C ATOM 170 CD LYS A 13 -10.115 -8.055 -4.426 1.00 0.00 C ATOM 171 CE LYS A 13 -10.303 -7.707 -5.890 1.00 0.00 C ATOM 172 NZ LYS A 13 -9.431 -8.534 -6.751 1.00 0.00 N ATOM 0 H LYS A 13 -10.904 -5.204 -0.353 1.00 0.00 H new ATOM 0 HA LYS A 13 -12.786 -7.203 -1.345 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -9.790 -7.389 -1.806 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -10.915 -8.722 -1.979 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -12.078 -7.452 -3.802 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -10.865 -6.195 -3.662 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -9.081 -7.864 -4.139 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -10.295 -9.120 -4.281 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -11.345 -7.857 -6.172 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -10.079 -6.652 -6.048 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -9.580 -8.275 -7.747 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -8.436 -8.371 -6.496 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -9.663 -9.539 -6.616 1.00 0.00 H new ATOM 186 N ASP A 14 -11.808 -8.755 0.573 1.00 0.00 N ATOM 187 CA ASP A 14 -11.462 -9.415 1.849 1.00 0.00 C ATOM 188 C ASP A 14 -10.093 -10.025 1.714 1.00 0.00 C ATOM 189 O ASP A 14 -9.503 -10.507 2.673 1.00 0.00 O ATOM 190 CB ASP A 14 -12.458 -10.538 2.184 1.00 0.00 C ATOM 191 CG ASP A 14 -13.868 -10.052 2.333 1.00 0.00 C ATOM 192 OD1 ASP A 14 -14.211 -9.562 3.401 1.00 0.00 O ATOM 193 OD2 ASP A 14 -14.651 -10.195 1.346 1.00 0.00 O ATOM 0 H ASP A 14 -12.350 -9.334 -0.068 1.00 0.00 H new ATOM 0 HA ASP A 14 -11.492 -8.670 2.644 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -12.422 -11.293 1.399 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -12.149 -11.025 3.109 1.00 0.00 H new ATOM 198 N LYS A 15 -9.596 -9.986 0.510 1.00 0.00 N ATOM 199 CA LYS A 15 -8.336 -10.555 0.156 1.00 0.00 C ATOM 200 C LYS A 15 -7.520 -9.511 -0.571 1.00 0.00 C ATOM 201 O LYS A 15 -7.646 -9.359 -1.789 1.00 0.00 O ATOM 202 CB LYS A 15 -8.546 -11.776 -0.748 1.00 0.00 C ATOM 203 CG LYS A 15 -9.408 -12.871 -0.140 1.00 0.00 C ATOM 204 CD LYS A 15 -9.673 -13.967 -1.148 1.00 0.00 C ATOM 205 CE LYS A 15 -10.573 -15.051 -0.582 1.00 0.00 C ATOM 206 NZ LYS A 15 -10.892 -16.078 -1.577 1.00 0.00 N ATOM 0 H LYS A 15 -10.075 -9.542 -0.273 1.00 0.00 H new ATOM 0 HA LYS A 15 -7.811 -10.876 1.056 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -9.004 -11.447 -1.681 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -7.573 -12.196 -1.001 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -8.910 -13.288 0.735 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -10.353 -12.449 0.202 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -10.136 -13.538 -2.037 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -8.727 -14.408 -1.462 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -10.085 -15.516 0.275 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -11.496 -14.601 -0.217 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -11.508 -16.798 -1.148 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -11.381 -15.640 -2.384 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -10.014 -16.526 -1.907 1.00 0.00 H new ATOM 220 N VAL A 16 -6.774 -8.725 0.195 1.00 0.00 N ATOM 221 CA VAL A 16 -5.904 -7.675 -0.332 1.00 0.00 C ATOM 222 C VAL A 16 -5.153 -6.990 0.812 1.00 0.00 C ATOM 223 O VAL A 16 -5.687 -6.153 1.515 1.00 0.00 O ATOM 224 CB VAL A 16 -6.663 -6.604 -1.205 1.00 0.00 C ATOM 225 CG1 VAL A 16 -7.801 -5.981 -0.428 1.00 0.00 C ATOM 226 CG2 VAL A 16 -5.699 -5.525 -1.712 1.00 0.00 C ATOM 0 H VAL A 16 -6.754 -8.798 1.212 1.00 0.00 H new ATOM 0 HA VAL A 16 -5.198 -8.168 -1.000 1.00 0.00 H new ATOM 0 HB VAL A 16 -7.083 -7.116 -2.070 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -8.308 -5.246 -1.053 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -8.508 -6.757 -0.133 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -7.408 -5.491 0.463 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -6.248 -4.799 -2.311 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -5.239 -5.020 -0.863 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -4.924 -5.988 -2.323 1.00 0.00 H new ATOM 236 N ASP A 17 -3.974 -7.429 1.036 1.00 0.00 N ATOM 237 CA ASP A 17 -3.082 -6.861 2.046 1.00 0.00 C ATOM 238 C ASP A 17 -2.686 -5.408 1.760 1.00 0.00 C ATOM 239 O ASP A 17 -2.493 -4.995 0.595 1.00 0.00 O ATOM 240 CB ASP A 17 -1.856 -7.741 2.230 1.00 0.00 C ATOM 241 CG ASP A 17 -2.278 -9.123 2.610 1.00 0.00 C ATOM 242 OD1 ASP A 17 -2.616 -9.905 1.695 1.00 0.00 O ATOM 243 OD2 ASP A 17 -2.343 -9.414 3.832 1.00 0.00 O ATOM 0 H ASP A 17 -3.566 -8.212 0.525 1.00 0.00 H new ATOM 0 HA ASP A 17 -3.644 -6.837 2.980 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -1.275 -7.769 1.308 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -1.209 -7.323 3.002 1.00 0.00 H new ATOM 248 N TRP A 18 -2.567 -4.655 2.830 1.00 0.00 N ATOM 249 CA TRP A 18 -2.254 -3.228 2.808 1.00 0.00 C ATOM 250 C TRP A 18 -0.848 -3.018 3.325 1.00 0.00 C ATOM 251 O TRP A 18 -0.309 -3.880 4.037 1.00 0.00 O ATOM 252 CB TRP A 18 -3.236 -2.464 3.711 1.00 0.00 C ATOM 253 CG TRP A 18 -4.665 -2.504 3.277 1.00 0.00 C ATOM 254 CD1 TRP A 18 -5.406 -3.605 3.030 1.00 0.00 C ATOM 255 CD2 TRP A 18 -5.534 -1.382 3.093 1.00 0.00 C ATOM 256 NE1 TRP A 18 -6.676 -3.256 2.670 1.00 0.00 N ATOM 257 CE2 TRP A 18 -6.790 -1.893 2.713 1.00 0.00 C ATOM 258 CE3 TRP A 18 -5.371 -0.002 3.203 1.00 0.00 C ATOM 259 CZ2 TRP A 18 -7.880 -1.075 2.453 1.00 0.00 C ATOM 260 CZ3 TRP A 18 -6.455 0.810 2.948 1.00 0.00 C ATOM 261 CH2 TRP A 18 -7.698 0.272 2.565 1.00 0.00 C ATOM 0 H TRP A 18 -2.688 -5.022 3.774 1.00 0.00 H new ATOM 0 HA TRP A 18 -2.337 -2.859 1.786 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -3.168 -2.871 4.720 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -2.919 -1.423 3.766 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -5.045 -4.620 3.106 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -7.419 -3.905 2.411 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -4.417 0.421 3.482 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -8.837 -1.489 2.172 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -6.349 1.880 3.044 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -8.522 0.938 2.356 1.00 0.00 H new ATOM 272 N VAL A 19 -0.253 -1.891 3.000 1.00 0.00 N ATOM 273 CA VAL A 19 1.104 -1.617 3.417 1.00 0.00 C ATOM 274 C VAL A 19 1.207 -0.245 4.076 1.00 0.00 C ATOM 275 O VAL A 19 0.618 0.730 3.608 1.00 0.00 O ATOM 276 CB VAL A 19 2.140 -1.730 2.236 1.00 0.00 C ATOM 277 CG1 VAL A 19 2.219 -3.155 1.714 1.00 0.00 C ATOM 278 CG2 VAL A 19 1.774 -0.776 1.096 1.00 0.00 C ATOM 0 H VAL A 19 -0.687 -1.151 2.449 1.00 0.00 H new ATOM 0 HA VAL A 19 1.361 -2.385 4.147 1.00 0.00 H new ATOM 0 HB VAL A 19 3.118 -1.449 2.628 1.00 0.00 H new ATOM 0 HG11 VAL A 19 2.941 -3.205 0.899 1.00 0.00 H new ATOM 0 HG12 VAL A 19 2.533 -3.820 2.518 1.00 0.00 H new ATOM 0 HG13 VAL A 19 1.239 -3.464 1.349 1.00 0.00 H new ATOM 0 HG21 VAL A 19 2.504 -0.872 0.292 1.00 0.00 H new ATOM 0 HG22 VAL A 19 0.783 -1.025 0.717 1.00 0.00 H new ATOM 0 HG23 VAL A 19 1.774 0.249 1.465 1.00 0.00 H new ATOM 288 N GLN A 20 1.907 -0.194 5.176 1.00 0.00 N ATOM 289 CA GLN A 20 2.173 1.037 5.898 1.00 0.00 C ATOM 290 C GLN A 20 3.585 1.479 5.531 1.00 0.00 C ATOM 291 O GLN A 20 4.457 0.639 5.372 1.00 0.00 O ATOM 292 CB GLN A 20 2.071 0.796 7.423 1.00 0.00 C ATOM 293 CG GLN A 20 2.301 2.046 8.276 1.00 0.00 C ATOM 294 CD GLN A 20 2.162 1.786 9.769 1.00 0.00 C ATOM 295 OE1 GLN A 20 1.401 0.922 10.190 1.00 0.00 O ATOM 296 NE2 GLN A 20 2.877 2.531 10.575 1.00 0.00 N ATOM 0 H GLN A 20 2.320 -1.019 5.611 1.00 0.00 H new ATOM 0 HA GLN A 20 1.446 1.804 5.632 1.00 0.00 H new ATOM 0 HB2 GLN A 20 1.084 0.392 7.650 1.00 0.00 H new ATOM 0 HB3 GLN A 20 2.799 0.037 7.708 1.00 0.00 H new ATOM 0 HG2 GLN A 20 3.298 2.438 8.073 1.00 0.00 H new ATOM 0 HG3 GLN A 20 1.589 2.816 7.980 1.00 0.00 H new ATOM 0 HE21 GLN A 20 3.501 3.242 10.193 1.00 0.00 H new ATOM 0 HE22 GLN A 20 2.810 2.400 11.584 1.00 0.00 H new ATOM 305 N CYS A 21 3.807 2.762 5.323 1.00 0.00 N ATOM 306 CA CYS A 21 5.152 3.190 5.007 1.00 0.00 C ATOM 307 C CYS A 21 5.921 3.519 6.270 1.00 0.00 C ATOM 308 O CYS A 21 5.763 4.610 6.877 1.00 0.00 O ATOM 309 CB CYS A 21 5.206 4.316 3.959 1.00 0.00 C ATOM 310 SG CYS A 21 4.470 5.870 4.423 1.00 0.00 S ATOM 0 H CYS A 21 3.104 3.500 5.365 1.00 0.00 H new ATOM 0 HA CYS A 21 5.651 2.348 4.528 1.00 0.00 H new ATOM 0 HB2 CYS A 21 6.251 4.496 3.705 1.00 0.00 H new ATOM 0 HB3 CYS A 21 4.714 3.963 3.053 1.00 0.00 H new ATOM 0 HG CYS A 21 3.439 6.105 3.666 1.00 0.00 H new ATOM 315 N ASP A 22 6.775 2.596 6.646 1.00 0.00 N ATOM 316 CA ASP A 22 7.572 2.675 7.876 1.00 0.00 C ATOM 317 C ASP A 22 8.770 3.600 7.716 1.00 0.00 C ATOM 318 O ASP A 22 9.692 3.591 8.522 1.00 0.00 O ATOM 319 CB ASP A 22 8.033 1.272 8.329 1.00 0.00 C ATOM 320 CG ASP A 22 6.926 0.407 8.917 1.00 0.00 C ATOM 321 OD1 ASP A 22 6.033 -0.031 8.168 1.00 0.00 O ATOM 322 OD2 ASP A 22 6.962 0.145 10.152 1.00 0.00 O ATOM 0 H ASP A 22 6.948 1.749 6.105 1.00 0.00 H new ATOM 0 HA ASP A 22 6.928 3.096 8.648 1.00 0.00 H new ATOM 0 HB2 ASP A 22 8.469 0.753 7.476 1.00 0.00 H new ATOM 0 HB3 ASP A 22 8.823 1.384 9.071 1.00 0.00 H new ATOM 327 N GLY A 23 8.710 4.454 6.713 1.00 0.00 N ATOM 328 CA GLY A 23 9.770 5.374 6.460 1.00 0.00 C ATOM 329 C GLY A 23 9.537 6.713 7.150 1.00 0.00 C ATOM 330 O GLY A 23 10.420 7.559 7.183 1.00 0.00 O ATOM 0 H GLY A 23 7.927 4.520 6.063 1.00 0.00 H new ATOM 0 HA2 GLY A 23 10.712 4.947 6.805 1.00 0.00 H new ATOM 0 HA3 GLY A 23 9.866 5.531 5.386 1.00 0.00 H new ATOM 334 N GLY A 24 8.333 6.928 7.695 1.00 0.00 N ATOM 335 CA GLY A 24 8.100 8.184 8.384 1.00 0.00 C ATOM 336 C GLY A 24 6.680 8.752 8.307 1.00 0.00 C ATOM 337 O GLY A 24 6.344 9.631 9.073 1.00 0.00 O ATOM 0 H GLY A 24 7.546 6.279 7.672 1.00 0.00 H new ATOM 0 HA2 GLY A 24 8.357 8.050 9.435 1.00 0.00 H new ATOM 0 HA3 GLY A 24 8.787 8.927 7.980 1.00 0.00 H new ATOM 341 N CYS A 25 5.843 8.277 7.386 1.00 0.00 N ATOM 342 CA CYS A 25 4.485 8.850 7.308 1.00 0.00 C ATOM 343 C CYS A 25 3.533 8.020 8.178 1.00 0.00 C ATOM 344 O CYS A 25 2.553 8.529 8.701 1.00 0.00 O ATOM 345 CB CYS A 25 3.936 8.847 5.871 1.00 0.00 C ATOM 346 SG CYS A 25 5.062 9.435 4.592 1.00 0.00 S ATOM 0 H CYS A 25 6.055 7.539 6.715 1.00 0.00 H new ATOM 0 HA CYS A 25 4.549 9.881 7.656 1.00 0.00 H new ATOM 0 HB2 CYS A 25 3.634 7.830 5.621 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.037 9.462 5.846 1.00 0.00 H new ATOM 0 HG CYS A 25 5.070 8.594 3.601 1.00 0.00 H new ATOM 351 N ASP A 26 3.860 6.719 8.318 1.00 0.00 N ATOM 352 CA ASP A 26 3.014 5.709 9.026 1.00 0.00 C ATOM 353 C ASP A 26 1.619 5.586 8.404 1.00 0.00 C ATOM 354 O ASP A 26 0.695 5.029 9.005 1.00 0.00 O ATOM 355 CB ASP A 26 2.921 5.964 10.547 1.00 0.00 C ATOM 356 CG ASP A 26 4.224 5.800 11.265 1.00 0.00 C ATOM 357 OD1 ASP A 26 4.547 4.677 11.658 1.00 0.00 O ATOM 358 OD2 ASP A 26 4.928 6.811 11.452 1.00 0.00 O ATOM 0 H ASP A 26 4.724 6.326 7.943 1.00 0.00 H new ATOM 0 HA ASP A 26 3.523 4.754 8.894 1.00 0.00 H new ATOM 0 HB2 ASP A 26 2.548 6.974 10.715 1.00 0.00 H new ATOM 0 HB3 ASP A 26 2.190 5.279 10.977 1.00 0.00 H new ATOM 363 N GLU A 27 1.489 6.056 7.173 1.00 0.00 N ATOM 364 CA GLU A 27 0.218 6.016 6.463 1.00 0.00 C ATOM 365 C GLU A 27 0.003 4.662 5.785 1.00 0.00 C ATOM 366 O GLU A 27 0.961 3.901 5.592 1.00 0.00 O ATOM 367 CB GLU A 27 0.088 7.182 5.472 1.00 0.00 C ATOM 368 CG GLU A 27 0.056 8.554 6.151 1.00 0.00 C ATOM 369 CD GLU A 27 -0.084 9.712 5.174 1.00 0.00 C ATOM 370 OE1 GLU A 27 -1.252 10.078 4.841 1.00 0.00 O ATOM 371 OE2 GLU A 27 0.956 10.276 4.754 1.00 0.00 O ATOM 0 H GLU A 27 2.253 6.472 6.641 1.00 0.00 H new ATOM 0 HA GLU A 27 -0.576 6.137 7.200 1.00 0.00 H new ATOM 0 HB2 GLU A 27 0.923 7.150 4.773 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -0.823 7.053 4.887 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -0.774 8.582 6.857 1.00 0.00 H new ATOM 0 HG3 GLU A 27 0.970 8.686 6.729 1.00 0.00 H new ATOM 378 N TRP A 28 -1.252 4.372 5.423 1.00 0.00 N ATOM 379 CA TRP A 28 -1.633 3.073 4.845 1.00 0.00 C ATOM 380 C TRP A 28 -1.972 3.184 3.357 1.00 0.00 C ATOM 381 O TRP A 28 -2.813 4.006 2.944 1.00 0.00 O ATOM 382 CB TRP A 28 -2.797 2.445 5.626 1.00 0.00 C ATOM 383 CG TRP A 28 -2.430 2.085 7.045 1.00 0.00 C ATOM 384 CD1 TRP A 28 -2.338 2.928 8.117 1.00 0.00 C ATOM 385 CD2 TRP A 28 -2.112 0.781 7.531 1.00 0.00 C ATOM 386 NE1 TRP A 28 -1.975 2.228 9.239 1.00 0.00 N ATOM 387 CE2 TRP A 28 -1.834 0.905 8.908 1.00 0.00 C ATOM 388 CE3 TRP A 28 -2.040 -0.475 6.936 1.00 0.00 C ATOM 389 CZ2 TRP A 28 -1.474 -0.181 9.690 1.00 0.00 C ATOM 390 CZ3 TRP A 28 -1.692 -1.556 7.715 1.00 0.00 C ATOM 391 CH2 TRP A 28 -1.419 -1.400 9.084 1.00 0.00 C ATOM 0 H TRP A 28 -2.030 5.025 5.521 1.00 0.00 H new ATOM 0 HA TRP A 28 -0.767 2.417 4.931 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -3.636 3.141 5.639 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -3.135 1.549 5.106 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -2.524 3.991 8.085 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -1.833 2.626 10.167 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -2.253 -0.599 5.885 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -1.246 -0.065 10.739 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -1.628 -2.537 7.267 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -1.159 -2.268 9.671 1.00 0.00 H new ATOM 402 N PHE A 29 -1.311 2.354 2.572 1.00 0.00 N ATOM 403 CA PHE A 29 -1.452 2.326 1.122 1.00 0.00 C ATOM 404 C PHE A 29 -1.978 0.939 0.685 1.00 0.00 C ATOM 405 O PHE A 29 -1.876 -0.037 1.433 1.00 0.00 O ATOM 406 CB PHE A 29 -0.059 2.548 0.453 1.00 0.00 C ATOM 407 CG PHE A 29 0.723 3.770 0.921 1.00 0.00 C ATOM 408 CD1 PHE A 29 1.192 3.853 2.220 1.00 0.00 C ATOM 409 CD2 PHE A 29 1.012 4.816 0.051 1.00 0.00 C ATOM 410 CE1 PHE A 29 1.909 4.931 2.645 1.00 0.00 C ATOM 411 CE2 PHE A 29 1.737 5.908 0.483 1.00 0.00 C ATOM 412 CZ PHE A 29 2.188 5.956 1.788 1.00 0.00 C ATOM 0 H PHE A 29 -0.647 1.666 2.928 1.00 0.00 H new ATOM 0 HA PHE A 29 -2.145 3.111 0.819 1.00 0.00 H new ATOM 0 HB2 PHE A 29 0.551 1.662 0.629 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -0.204 2.626 -0.624 1.00 0.00 H new ATOM 0 HD1 PHE A 29 0.986 3.048 2.910 1.00 0.00 H new ATOM 0 HD2 PHE A 29 0.666 4.773 -0.971 1.00 0.00 H new ATOM 0 HE1 PHE A 29 2.259 4.975 3.666 1.00 0.00 H new ATOM 0 HE2 PHE A 29 1.951 6.721 -0.195 1.00 0.00 H new ATOM 0 HZ PHE A 29 2.761 6.805 2.130 1.00 0.00 H new ATOM 422 N HIS A 30 -2.527 0.857 -0.527 1.00 0.00 N ATOM 423 CA HIS A 30 -2.952 -0.424 -1.119 1.00 0.00 C ATOM 424 C HIS A 30 -1.844 -0.924 -1.992 1.00 0.00 C ATOM 425 O HIS A 30 -1.217 -0.130 -2.677 1.00 0.00 O ATOM 426 CB HIS A 30 -4.198 -0.273 -2.037 1.00 0.00 C ATOM 427 CG HIS A 30 -5.529 -0.080 -1.403 1.00 0.00 C ATOM 428 ND1 HIS A 30 -6.132 1.151 -1.326 1.00 0.00 N ATOM 429 CD2 HIS A 30 -6.433 -0.974 -0.934 1.00 0.00 C ATOM 430 CE1 HIS A 30 -7.354 1.011 -0.832 1.00 0.00 C ATOM 431 NE2 HIS A 30 -7.558 -0.271 -0.589 1.00 0.00 N ATOM 0 H HIS A 30 -2.691 1.666 -1.126 1.00 0.00 H new ATOM 0 HA HIS A 30 -3.194 -1.097 -0.297 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -4.021 0.574 -2.699 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -4.256 -1.162 -2.665 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -6.293 -2.041 -0.848 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -8.061 1.808 -0.658 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -8.414 -0.673 -0.207 1.00 0.00 H new ATOM 439 N GLN A 31 -1.621 -2.231 -2.008 1.00 0.00 N ATOM 440 CA GLN A 31 -0.592 -2.793 -2.871 1.00 0.00 C ATOM 441 C GLN A 31 -0.821 -2.460 -4.340 1.00 0.00 C ATOM 442 O GLN A 31 0.055 -1.999 -4.998 1.00 0.00 O ATOM 443 CB GLN A 31 -0.397 -4.297 -2.687 1.00 0.00 C ATOM 444 CG GLN A 31 0.224 -4.700 -1.367 1.00 0.00 C ATOM 445 CD GLN A 31 0.424 -6.187 -1.279 1.00 0.00 C ATOM 446 OE1 GLN A 31 1.459 -6.705 -1.662 1.00 0.00 O ATOM 447 NE2 GLN A 31 -0.562 -6.876 -0.758 1.00 0.00 N ATOM 0 H GLN A 31 -2.129 -2.912 -1.444 1.00 0.00 H new ATOM 0 HA GLN A 31 0.333 -2.311 -2.553 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -1.365 -4.789 -2.782 1.00 0.00 H new ATOM 0 HB3 GLN A 31 0.231 -4.669 -3.496 1.00 0.00 H new ATOM 0 HG2 GLN A 31 1.183 -4.196 -1.247 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -0.415 -4.369 -0.548 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -1.410 -6.400 -0.451 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -0.481 -7.888 -0.660 1.00 0.00 H new ATOM 456 N VAL A 32 -2.024 -2.661 -4.830 1.00 0.00 N ATOM 457 CA VAL A 32 -2.299 -2.399 -6.241 1.00 0.00 C ATOM 458 C VAL A 32 -2.282 -0.887 -6.570 1.00 0.00 C ATOM 459 O VAL A 32 -1.775 -0.471 -7.603 1.00 0.00 O ATOM 460 CB VAL A 32 -3.659 -3.013 -6.676 1.00 0.00 C ATOM 461 CG1 VAL A 32 -4.780 -2.402 -5.886 1.00 0.00 C ATOM 462 CG2 VAL A 32 -3.902 -2.784 -8.138 1.00 0.00 C ATOM 0 H VAL A 32 -2.821 -2.999 -4.290 1.00 0.00 H new ATOM 0 HA VAL A 32 -1.497 -2.877 -6.803 1.00 0.00 H new ATOM 0 HB VAL A 32 -3.621 -4.086 -6.486 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -5.727 -2.840 -6.200 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -4.625 -2.595 -4.825 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -4.803 -1.326 -6.059 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -4.859 -3.222 -8.421 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -3.919 -1.713 -8.341 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -3.105 -3.250 -8.717 1.00 0.00 H new ATOM 472 N CYS A 33 -2.808 -0.091 -5.656 1.00 0.00 N ATOM 473 CA CYS A 33 -2.980 1.328 -5.903 1.00 0.00 C ATOM 474 C CYS A 33 -1.637 2.075 -5.879 1.00 0.00 C ATOM 475 O CYS A 33 -1.462 3.036 -6.599 1.00 0.00 O ATOM 476 CB CYS A 33 -4.054 1.965 -4.959 1.00 0.00 C ATOM 477 SG CYS A 33 -3.505 2.456 -3.317 1.00 0.00 S ATOM 0 H CYS A 33 -3.123 -0.403 -4.737 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.372 1.437 -6.914 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.465 2.844 -5.456 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -4.871 1.252 -4.845 1.00 0.00 H new ATOM 0 HG CYS A 33 -4.431 3.165 -2.744 1.00 0.00 H new ATOM 482 N VAL A 34 -0.677 1.612 -5.067 1.00 0.00 N ATOM 483 CA VAL A 34 0.608 2.248 -5.019 1.00 0.00 C ATOM 484 C VAL A 34 1.663 1.398 -5.790 1.00 0.00 C ATOM 485 O VAL A 34 2.864 1.753 -5.852 1.00 0.00 O ATOM 486 CB VAL A 34 1.042 2.445 -3.556 1.00 0.00 C ATOM 487 CG1 VAL A 34 1.696 1.231 -2.950 1.00 0.00 C ATOM 488 CG2 VAL A 34 1.814 3.695 -3.402 1.00 0.00 C ATOM 0 H VAL A 34 -0.782 0.808 -4.448 1.00 0.00 H new ATOM 0 HA VAL A 34 0.536 3.224 -5.499 1.00 0.00 H new ATOM 0 HB VAL A 34 0.137 2.563 -2.960 1.00 0.00 H new ATOM 0 HG11 VAL A 34 1.975 1.445 -1.918 1.00 0.00 H new ATOM 0 HG12 VAL A 34 0.999 0.393 -2.971 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.588 0.975 -3.521 1.00 0.00 H new ATOM 0 HG21 VAL A 34 2.110 3.814 -2.360 1.00 0.00 H new ATOM 0 HG22 VAL A 34 2.704 3.653 -4.030 1.00 0.00 H new ATOM 0 HG23 VAL A 34 1.198 4.542 -3.703 1.00 0.00 H new ATOM 498 N GLY A 35 1.176 0.337 -6.426 1.00 0.00 N ATOM 499 CA GLY A 35 2.035 -0.604 -7.136 1.00 0.00 C ATOM 500 C GLY A 35 3.071 -1.330 -6.258 1.00 0.00 C ATOM 501 O GLY A 35 4.256 -1.080 -6.354 1.00 0.00 O ATOM 0 H GLY A 35 0.183 0.107 -6.464 1.00 0.00 H new ATOM 0 HA2 GLY A 35 1.407 -1.350 -7.623 1.00 0.00 H new ATOM 0 HA3 GLY A 35 2.562 -0.067 -7.925 1.00 0.00 H new ATOM 505 N VAL A 36 2.608 -2.225 -5.428 1.00 0.00 N ATOM 506 CA VAL A 36 3.428 -3.089 -4.606 1.00 0.00 C ATOM 507 C VAL A 36 3.105 -4.519 -5.010 1.00 0.00 C ATOM 508 O VAL A 36 1.960 -4.801 -5.410 1.00 0.00 O ATOM 509 CB VAL A 36 3.090 -2.917 -3.083 1.00 0.00 C ATOM 510 CG1 VAL A 36 3.753 -3.974 -2.214 1.00 0.00 C ATOM 511 CG2 VAL A 36 3.468 -1.546 -2.597 1.00 0.00 C ATOM 0 H VAL A 36 1.609 -2.383 -5.297 1.00 0.00 H new ATOM 0 HA VAL A 36 4.480 -2.842 -4.751 1.00 0.00 H new ATOM 0 HB VAL A 36 2.011 -3.045 -2.993 1.00 0.00 H new ATOM 0 HG11 VAL A 36 3.485 -3.807 -1.171 1.00 0.00 H new ATOM 0 HG12 VAL A 36 3.414 -4.963 -2.522 1.00 0.00 H new ATOM 0 HG13 VAL A 36 4.835 -3.910 -2.326 1.00 0.00 H new ATOM 0 HG21 VAL A 36 3.223 -1.455 -1.539 1.00 0.00 H new ATOM 0 HG22 VAL A 36 4.538 -1.393 -2.736 1.00 0.00 H new ATOM 0 HG23 VAL A 36 2.918 -0.795 -3.163 1.00 0.00 H new ATOM 521 N SER A 37 4.067 -5.407 -4.940 1.00 0.00 N ATOM 522 CA SER A 37 3.827 -6.779 -5.246 1.00 0.00 C ATOM 523 C SER A 37 3.615 -7.517 -3.931 1.00 0.00 C ATOM 524 O SER A 37 4.167 -7.085 -2.910 1.00 0.00 O ATOM 525 CB SER A 37 5.033 -7.323 -6.009 1.00 0.00 C ATOM 526 OG SER A 37 6.236 -7.053 -5.295 1.00 0.00 O ATOM 0 H SER A 37 5.027 -5.193 -4.671 1.00 0.00 H new ATOM 0 HA SER A 37 2.943 -6.910 -5.870 1.00 0.00 H new ATOM 0 HB2 SER A 37 4.924 -8.397 -6.156 1.00 0.00 H new ATOM 0 HB3 SER A 37 5.080 -6.869 -6.999 1.00 0.00 H new ATOM 0 HG SER A 37 7.000 -7.409 -5.795 1.00 0.00 H new ATOM 532 N PRO A 38 2.839 -8.627 -3.920 1.00 0.00 N ATOM 533 CA PRO A 38 2.503 -9.367 -2.679 1.00 0.00 C ATOM 534 C PRO A 38 3.742 -9.712 -1.836 1.00 0.00 C ATOM 535 O PRO A 38 3.712 -9.648 -0.614 1.00 0.00 O ATOM 536 CB PRO A 38 1.814 -10.649 -3.196 1.00 0.00 C ATOM 537 CG PRO A 38 2.173 -10.704 -4.647 1.00 0.00 C ATOM 538 CD PRO A 38 2.231 -9.271 -5.090 1.00 0.00 C ATOM 0 HA PRO A 38 1.877 -8.773 -2.013 1.00 0.00 H new ATOM 0 HB2 PRO A 38 2.168 -11.532 -2.665 1.00 0.00 H new ATOM 0 HB3 PRO A 38 0.734 -10.604 -3.055 1.00 0.00 H new ATOM 0 HG2 PRO A 38 3.131 -11.202 -4.798 1.00 0.00 H new ATOM 0 HG3 PRO A 38 1.430 -11.263 -5.216 1.00 0.00 H new ATOM 0 HD2 PRO A 38 2.835 -9.144 -5.988 1.00 0.00 H new ATOM 0 HD3 PRO A 38 1.242 -8.870 -5.311 1.00 0.00 H new ATOM 546 N GLU A 39 4.831 -10.033 -2.509 1.00 0.00 N ATOM 547 CA GLU A 39 6.061 -10.370 -1.853 1.00 0.00 C ATOM 548 C GLU A 39 6.770 -9.171 -1.238 1.00 0.00 C ATOM 549 O GLU A 39 7.506 -9.320 -0.262 1.00 0.00 O ATOM 550 CB GLU A 39 6.981 -11.056 -2.819 1.00 0.00 C ATOM 551 CG GLU A 39 6.585 -12.461 -3.160 1.00 0.00 C ATOM 552 CD GLU A 39 7.555 -13.092 -4.117 1.00 0.00 C ATOM 553 OE1 GLU A 39 8.746 -13.214 -3.767 1.00 0.00 O ATOM 554 OE2 GLU A 39 7.138 -13.464 -5.223 1.00 0.00 O ATOM 0 H GLU A 39 4.878 -10.065 -3.527 1.00 0.00 H new ATOM 0 HA GLU A 39 5.800 -11.036 -1.031 1.00 0.00 H new ATOM 0 HB2 GLU A 39 7.025 -10.471 -3.738 1.00 0.00 H new ATOM 0 HB3 GLU A 39 7.987 -11.067 -2.399 1.00 0.00 H new ATOM 0 HG2 GLU A 39 6.533 -13.056 -2.248 1.00 0.00 H new ATOM 0 HG3 GLU A 39 5.587 -12.462 -3.599 1.00 0.00 H new ATOM 561 N MET A 40 6.557 -7.979 -1.777 1.00 0.00 N ATOM 562 CA MET A 40 7.271 -6.843 -1.245 1.00 0.00 C ATOM 563 C MET A 40 6.665 -6.484 0.091 1.00 0.00 C ATOM 564 O MET A 40 7.357 -6.065 0.989 1.00 0.00 O ATOM 565 CB MET A 40 7.243 -5.612 -2.176 1.00 0.00 C ATOM 566 CG MET A 40 8.301 -4.572 -1.766 1.00 0.00 C ATOM 567 SD MET A 40 8.474 -3.127 -2.854 1.00 0.00 S ATOM 568 CE MET A 40 6.932 -2.275 -2.599 1.00 0.00 C ATOM 0 H MET A 40 5.921 -7.783 -2.550 1.00 0.00 H new ATOM 0 HA MET A 40 8.319 -7.127 -1.145 1.00 0.00 H new ATOM 0 HB2 MET A 40 7.421 -5.928 -3.204 1.00 0.00 H new ATOM 0 HB3 MET A 40 6.253 -5.156 -2.149 1.00 0.00 H new ATOM 0 HG2 MET A 40 8.062 -4.218 -0.763 1.00 0.00 H new ATOM 0 HG3 MET A 40 9.267 -5.073 -1.706 1.00 0.00 H new ATOM 0 HE1 MET A 40 7.107 -1.199 -2.593 1.00 0.00 H new ATOM 0 HE2 MET A 40 6.241 -2.525 -3.404 1.00 0.00 H new ATOM 0 HE3 MET A 40 6.502 -2.578 -1.644 1.00 0.00 H new ATOM 578 N ALA A 41 5.356 -6.675 0.199 1.00 0.00 N ATOM 579 CA ALA A 41 4.615 -6.395 1.427 1.00 0.00 C ATOM 580 C ALA A 41 5.162 -7.159 2.652 1.00 0.00 C ATOM 581 O ALA A 41 5.313 -6.590 3.732 1.00 0.00 O ATOM 582 CB ALA A 41 3.120 -6.696 1.217 1.00 0.00 C ATOM 0 H ALA A 41 4.776 -7.029 -0.562 1.00 0.00 H new ATOM 0 HA ALA A 41 4.747 -5.336 1.647 1.00 0.00 H new ATOM 0 HB1 ALA A 41 2.574 -6.485 2.136 1.00 0.00 H new ATOM 0 HB2 ALA A 41 2.732 -6.070 0.413 1.00 0.00 H new ATOM 0 HB3 ALA A 41 2.994 -7.746 0.953 1.00 0.00 H new ATOM 588 N GLU A 42 5.442 -8.438 2.473 1.00 0.00 N ATOM 589 CA GLU A 42 5.939 -9.261 3.589 1.00 0.00 C ATOM 590 C GLU A 42 7.457 -9.378 3.668 1.00 0.00 C ATOM 591 O GLU A 42 8.016 -9.452 4.767 1.00 0.00 O ATOM 592 CB GLU A 42 5.350 -10.662 3.566 1.00 0.00 C ATOM 593 CG GLU A 42 3.842 -10.726 3.701 1.00 0.00 C ATOM 594 CD GLU A 42 3.363 -12.148 3.802 1.00 0.00 C ATOM 595 OE1 GLU A 42 3.368 -12.869 2.774 1.00 0.00 O ATOM 596 OE2 GLU A 42 2.989 -12.575 4.920 1.00 0.00 O ATOM 0 H GLU A 42 5.340 -8.933 1.587 1.00 0.00 H new ATOM 0 HA GLU A 42 5.606 -8.720 4.475 1.00 0.00 H new ATOM 0 HB2 GLU A 42 5.637 -11.145 2.632 1.00 0.00 H new ATOM 0 HB3 GLU A 42 5.797 -11.241 4.374 1.00 0.00 H new ATOM 0 HG2 GLU A 42 3.530 -10.171 4.586 1.00 0.00 H new ATOM 0 HG3 GLU A 42 3.377 -10.243 2.841 1.00 0.00 H new ATOM 603 N ASN A 43 8.136 -9.359 2.541 1.00 0.00 N ATOM 604 CA ASN A 43 9.553 -9.682 2.538 1.00 0.00 C ATOM 605 C ASN A 43 10.438 -8.466 2.549 1.00 0.00 C ATOM 606 O ASN A 43 11.594 -8.542 2.959 1.00 0.00 O ATOM 607 CB ASN A 43 9.931 -10.580 1.351 1.00 0.00 C ATOM 608 CG ASN A 43 9.391 -12.003 1.433 1.00 0.00 C ATOM 609 OD1 ASN A 43 9.241 -12.574 2.510 1.00 0.00 O ATOM 610 ND2 ASN A 43 9.096 -12.585 0.290 1.00 0.00 N ATOM 0 H ASN A 43 7.742 -9.128 1.629 1.00 0.00 H new ATOM 0 HA ASN A 43 9.724 -10.225 3.468 1.00 0.00 H new ATOM 0 HB2 ASN A 43 9.565 -10.119 0.433 1.00 0.00 H new ATOM 0 HB3 ASN A 43 11.018 -10.622 1.276 1.00 0.00 H new ATOM 0 HD21 ASN A 43 8.731 -13.538 0.282 1.00 0.00 H new ATOM 0 HD22 ASN A 43 9.232 -12.083 -0.588 1.00 0.00 H new ATOM 617 N GLU A 44 9.925 -7.344 2.107 1.00 0.00 N ATOM 618 CA GLU A 44 10.747 -6.165 2.016 1.00 0.00 C ATOM 619 C GLU A 44 10.110 -4.970 2.701 1.00 0.00 C ATOM 620 O GLU A 44 8.948 -5.001 3.086 1.00 0.00 O ATOM 621 CB GLU A 44 11.172 -5.871 0.564 1.00 0.00 C ATOM 622 CG GLU A 44 11.993 -7.018 -0.057 1.00 0.00 C ATOM 623 CD GLU A 44 12.527 -6.722 -1.438 1.00 0.00 C ATOM 624 OE1 GLU A 44 11.814 -6.935 -2.430 1.00 0.00 O ATOM 625 OE2 GLU A 44 13.709 -6.295 -1.533 1.00 0.00 O ATOM 0 H GLU A 44 8.957 -7.223 1.809 1.00 0.00 H new ATOM 0 HA GLU A 44 11.666 -6.370 2.566 1.00 0.00 H new ATOM 0 HB2 GLU A 44 10.283 -5.696 -0.042 1.00 0.00 H new ATOM 0 HB3 GLU A 44 11.760 -4.954 0.540 1.00 0.00 H new ATOM 0 HG2 GLU A 44 12.830 -7.248 0.602 1.00 0.00 H new ATOM 0 HG3 GLU A 44 11.370 -7.911 -0.105 1.00 0.00 H new ATOM 632 N ASP A 45 10.895 -3.945 2.868 1.00 0.00 N ATOM 633 CA ASP A 45 10.490 -2.756 3.597 1.00 0.00 C ATOM 634 C ASP A 45 9.838 -1.736 2.657 1.00 0.00 C ATOM 635 O ASP A 45 10.448 -1.298 1.677 1.00 0.00 O ATOM 636 CB ASP A 45 11.740 -2.170 4.256 1.00 0.00 C ATOM 637 CG ASP A 45 11.454 -1.083 5.251 1.00 0.00 C ATOM 638 OD1 ASP A 45 11.157 -1.421 6.414 1.00 0.00 O ATOM 639 OD2 ASP A 45 11.593 0.102 4.905 1.00 0.00 O ATOM 0 H ASP A 45 11.846 -3.901 2.502 1.00 0.00 H new ATOM 0 HA ASP A 45 9.748 -3.010 4.354 1.00 0.00 H new ATOM 0 HB2 ASP A 45 12.284 -2.971 4.756 1.00 0.00 H new ATOM 0 HB3 ASP A 45 12.396 -1.775 3.480 1.00 0.00 H new ATOM 644 N TYR A 46 8.589 -1.392 2.936 1.00 0.00 N ATOM 645 CA TYR A 46 7.847 -0.439 2.116 1.00 0.00 C ATOM 646 C TYR A 46 8.146 1.042 2.436 1.00 0.00 C ATOM 647 O TYR A 46 7.738 1.593 3.467 1.00 0.00 O ATOM 648 CB TYR A 46 6.310 -0.714 2.099 1.00 0.00 C ATOM 649 CG TYR A 46 5.515 0.324 1.301 1.00 0.00 C ATOM 650 CD1 TYR A 46 5.395 0.243 -0.090 1.00 0.00 C ATOM 651 CD2 TYR A 46 4.909 1.395 1.930 1.00 0.00 C ATOM 652 CE1 TYR A 46 4.694 1.208 -0.801 1.00 0.00 C ATOM 653 CE2 TYR A 46 4.225 2.348 1.221 1.00 0.00 C ATOM 654 CZ TYR A 46 4.121 2.249 -0.128 1.00 0.00 C ATOM 655 OH TYR A 46 3.465 3.204 -0.811 1.00 0.00 O ATOM 0 H TYR A 46 8.063 -1.760 3.729 1.00 0.00 H new ATOM 0 HA TYR A 46 8.223 -0.612 1.108 1.00 0.00 H new ATOM 0 HB2 TYR A 46 6.130 -1.702 1.676 1.00 0.00 H new ATOM 0 HB3 TYR A 46 5.941 -0.734 3.124 1.00 0.00 H new ATOM 0 HD1 TYR A 46 5.853 -0.580 -0.618 1.00 0.00 H new ATOM 0 HD2 TYR A 46 4.976 1.483 3.004 1.00 0.00 H new ATOM 0 HE1 TYR A 46 4.603 1.136 -1.875 1.00 0.00 H new ATOM 0 HE2 TYR A 46 3.768 3.179 1.737 1.00 0.00 H new ATOM 0 HH TYR A 46 2.680 3.491 -0.300 1.00 0.00 H new ATOM 665 N ILE A 47 8.838 1.645 1.528 1.00 0.00 N ATOM 666 CA ILE A 47 9.097 3.058 1.534 1.00 0.00 C ATOM 667 C ILE A 47 8.110 3.685 0.520 1.00 0.00 C ATOM 668 O ILE A 47 7.762 3.045 -0.465 1.00 0.00 O ATOM 669 CB ILE A 47 10.574 3.352 1.105 1.00 0.00 C ATOM 670 CG1 ILE A 47 11.578 2.611 2.028 1.00 0.00 C ATOM 671 CG2 ILE A 47 10.848 4.844 1.142 1.00 0.00 C ATOM 672 CD1 ILE A 47 11.502 3.020 3.499 1.00 0.00 C ATOM 0 H ILE A 47 9.255 1.159 0.734 1.00 0.00 H new ATOM 0 HA ILE A 47 8.963 3.476 2.532 1.00 0.00 H new ATOM 0 HB ILE A 47 10.706 2.989 0.086 1.00 0.00 H new ATOM 0 HG12 ILE A 47 11.400 1.538 1.952 1.00 0.00 H new ATOM 0 HG13 ILE A 47 12.589 2.793 1.665 1.00 0.00 H new ATOM 0 HG21 ILE A 47 11.879 5.032 0.841 1.00 0.00 H new ATOM 0 HG22 ILE A 47 10.171 5.355 0.458 1.00 0.00 H new ATOM 0 HG23 ILE A 47 10.691 5.218 2.154 1.00 0.00 H new ATOM 0 HD11 ILE A 47 12.237 2.454 4.072 1.00 0.00 H new ATOM 0 HD12 ILE A 47 11.712 4.086 3.592 1.00 0.00 H new ATOM 0 HD13 ILE A 47 10.503 2.812 3.883 1.00 0.00 H new ATOM 684 N CYS A 48 7.634 4.898 0.750 1.00 0.00 N ATOM 685 CA CYS A 48 6.667 5.468 -0.164 1.00 0.00 C ATOM 686 C CYS A 48 7.315 6.626 -0.907 1.00 0.00 C ATOM 687 O CYS A 48 8.459 6.980 -0.626 1.00 0.00 O ATOM 688 CB CYS A 48 5.447 6.027 0.595 1.00 0.00 C ATOM 689 SG CYS A 48 5.721 7.654 1.358 1.00 0.00 S ATOM 0 H CYS A 48 7.894 5.490 1.539 1.00 0.00 H new ATOM 0 HA CYS A 48 6.342 4.683 -0.847 1.00 0.00 H new ATOM 0 HB2 CYS A 48 4.607 6.099 -0.095 1.00 0.00 H new ATOM 0 HB3 CYS A 48 5.161 5.318 1.372 1.00 0.00 H new ATOM 0 HG CYS A 48 6.508 7.525 2.384 1.00 0.00 H new ATOM 694 N ILE A 49 6.560 7.233 -1.802 1.00 0.00 N ATOM 695 CA ILE A 49 6.985 8.393 -2.576 1.00 0.00 C ATOM 696 C ILE A 49 7.492 9.557 -1.669 1.00 0.00 C ATOM 697 O ILE A 49 8.524 10.168 -1.939 1.00 0.00 O ATOM 698 CB ILE A 49 5.837 8.878 -3.509 1.00 0.00 C ATOM 699 CG1 ILE A 49 6.284 10.100 -4.279 1.00 0.00 C ATOM 700 CG2 ILE A 49 4.525 9.135 -2.746 1.00 0.00 C ATOM 701 CD1 ILE A 49 5.294 10.572 -5.284 1.00 0.00 C ATOM 0 H ILE A 49 5.611 6.929 -2.019 1.00 0.00 H new ATOM 0 HA ILE A 49 7.829 8.079 -3.191 1.00 0.00 H new ATOM 0 HB ILE A 49 5.619 8.077 -4.216 1.00 0.00 H new ATOM 0 HG12 ILE A 49 6.486 10.907 -3.575 1.00 0.00 H new ATOM 0 HG13 ILE A 49 7.223 9.876 -4.785 1.00 0.00 H new ATOM 0 HG21 ILE A 49 3.758 9.471 -3.444 1.00 0.00 H new ATOM 0 HG22 ILE A 49 4.198 8.214 -2.264 1.00 0.00 H new ATOM 0 HG23 ILE A 49 4.688 9.902 -1.989 1.00 0.00 H new ATOM 0 HD11 ILE A 49 5.686 11.451 -5.795 1.00 0.00 H new ATOM 0 HD12 ILE A 49 5.109 9.782 -6.011 1.00 0.00 H new ATOM 0 HD13 ILE A 49 4.361 10.829 -4.783 1.00 0.00 H new ATOM 713 N ASN A 50 6.783 9.807 -0.579 1.00 0.00 N ATOM 714 CA ASN A 50 7.130 10.891 0.360 1.00 0.00 C ATOM 715 C ASN A 50 8.298 10.503 1.235 1.00 0.00 C ATOM 716 O ASN A 50 9.126 11.328 1.557 1.00 0.00 O ATOM 717 CB ASN A 50 5.930 11.286 1.229 1.00 0.00 C ATOM 718 CG ASN A 50 4.779 11.844 0.422 1.00 0.00 C ATOM 719 OD1 ASN A 50 3.918 11.103 -0.052 1.00 0.00 O ATOM 720 ND2 ASN A 50 4.736 13.148 0.283 1.00 0.00 N ATOM 0 H ASN A 50 5.955 9.275 -0.311 1.00 0.00 H new ATOM 0 HA ASN A 50 7.417 11.755 -0.240 1.00 0.00 H new ATOM 0 HB2 ASN A 50 5.588 10.414 1.786 1.00 0.00 H new ATOM 0 HB3 ASN A 50 6.247 12.028 1.962 1.00 0.00 H new ATOM 0 HD21 ASN A 50 3.970 13.581 -0.233 1.00 0.00 H new ATOM 0 HD22 ASN A 50 5.469 13.729 0.691 1.00 0.00 H new ATOM 727 N CYS A 51 8.372 9.223 1.587 1.00 0.00 N ATOM 728 CA CYS A 51 9.470 8.708 2.415 1.00 0.00 C ATOM 729 C CYS A 51 10.774 8.638 1.624 1.00 0.00 C ATOM 730 O CYS A 51 11.853 8.692 2.183 1.00 0.00 O ATOM 731 CB CYS A 51 9.147 7.312 2.984 1.00 0.00 C ATOM 732 SG CYS A 51 7.947 7.231 4.342 1.00 0.00 S ATOM 0 H CYS A 51 7.686 8.519 1.314 1.00 0.00 H new ATOM 0 HA CYS A 51 9.590 9.406 3.244 1.00 0.00 H new ATOM 0 HB2 CYS A 51 8.777 6.691 2.168 1.00 0.00 H new ATOM 0 HB3 CYS A 51 10.079 6.863 3.329 1.00 0.00 H new ATOM 0 HG CYS A 51 7.043 8.151 4.178 1.00 0.00 H new ATOM 737 N ALA A 52 10.657 8.509 0.325 1.00 0.00 N ATOM 738 CA ALA A 52 11.823 8.411 -0.526 1.00 0.00 C ATOM 739 C ALA A 52 12.362 9.801 -0.859 1.00 0.00 C ATOM 740 CB ALA A 52 11.476 7.647 -1.793 1.00 0.00 C ATOM 0 H ALA A 52 9.766 8.469 -0.169 1.00 0.00 H new ATOM 0 HA ALA A 52 12.604 7.867 0.005 1.00 0.00 H new ATOM 0 HB1 ALA A 52 12.358 7.577 -2.429 1.00 0.00 H new ATOM 0 HB2 ALA A 52 11.136 6.645 -1.532 1.00 0.00 H new ATOM 0 HB3 ALA A 52 10.684 8.171 -2.328 1.00 0.00 H new