USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=12 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 -109:sc= -1.81! USER MOD Set 1.2: A 25 CYS SG : rot 133:sc= 0.84 USER MOD Set 1.3: A 48 CYS SG : rot -67:sc= 0.793 USER MOD Set 1.4: A 51 CYS SG : rot 34:sc= 0.857 USER MOD Set 2.1: A 3 CYS SG : rot -140:sc= -1.45 USER MOD Set 2.2: A 8 CYS SG : rot 126:sc= 1.38 USER MOD Set 2.3: A 30 HIS : no HD1:sc= -0.933 K(o=-7.1,f=-9.7) USER MOD Set 2.4: A 33 CYS SG : rot 168:sc= -6.14! USER MOD Single : A 6 GLN : amide:sc=-0.00239 K(o=-0.0024,f=-0.74) USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=-0.48) USER MOD Single : A 9 GLN : amide:sc= -1.34 K(o=-1.3,f=-0.73) 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+ 179:sc= 0 (180deg=-0.00203) USER MOD Single : A 20 GLN : amide:sc= -0.963 K(o=-0.96,f=0.78) USER MOD Single : A 31 GLN : amide:sc= -1.27! C(o=-1.3!,f=-8.1!) USER MOD Single : A 37 SER OG : rot 180:sc= 0.00402 USER MOD Single : A 40 MET CE :methyl 173:sc= -2.23 (180deg=-2.54) USER MOD Single : A 43 ASN : amide:sc= -0.0564 K(o=-0.056,f=1) USER MOD Single : A 46 TYR OH : rot 145:sc= -0.303 USER MOD Single : A 50 ASN : amide:sc= 0 X(o=0,f=-0.052) USER MOD ----------------------------------------------------------------- ATOM 11 N VAL A 2 -10.355 6.660 2.338 1.00 0.00 N ATOM 12 CA VAL A 2 -9.397 6.655 1.236 1.00 0.00 C ATOM 13 C VAL A 2 -8.001 6.453 1.796 1.00 0.00 C ATOM 14 O VAL A 2 -7.659 7.048 2.814 1.00 0.00 O ATOM 15 CB VAL A 2 -9.455 7.990 0.427 1.00 0.00 C ATOM 16 CG1 VAL A 2 -8.480 7.983 -0.747 1.00 0.00 C ATOM 17 CG2 VAL A 2 -10.881 8.282 -0.051 1.00 0.00 C ATOM 0 HA VAL A 2 -9.651 5.842 0.556 1.00 0.00 H new ATOM 0 HB VAL A 2 -9.150 8.790 1.101 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -8.551 8.929 -1.284 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.464 7.852 -0.375 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.728 7.163 -1.421 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -10.893 9.217 -0.611 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -11.223 7.470 -0.693 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -11.543 8.367 0.811 1.00 0.00 H new ATOM 27 N CYS A 3 -7.219 5.593 1.168 1.00 0.00 N ATOM 28 CA CYS A 3 -5.882 5.317 1.645 1.00 0.00 C ATOM 29 C CYS A 3 -4.888 6.328 1.029 1.00 0.00 C ATOM 30 O CYS A 3 -5.284 7.209 0.255 1.00 0.00 O ATOM 31 CB CYS A 3 -5.470 3.870 1.255 1.00 0.00 C ATOM 32 SG CYS A 3 -4.330 3.765 -0.154 1.00 0.00 S ATOM 0 H CYS A 3 -7.488 5.077 0.330 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.864 5.412 2.731 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.006 3.393 2.118 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -6.369 3.300 1.022 1.00 0.00 H new ATOM 0 HG CYS A 3 -4.662 2.758 -0.906 1.00 0.00 H new ATOM 37 N ALA A 4 -3.616 6.168 1.342 1.00 0.00 N ATOM 38 CA ALA A 4 -2.590 7.014 0.809 1.00 0.00 C ATOM 39 C ALA A 4 -2.042 6.414 -0.501 1.00 0.00 C ATOM 40 O ALA A 4 -1.618 5.273 -0.531 1.00 0.00 O ATOM 41 CB ALA A 4 -1.468 7.163 1.831 1.00 0.00 C ATOM 0 H ALA A 4 -3.275 5.444 1.974 1.00 0.00 H new ATOM 0 HA ALA A 4 -3.008 7.997 0.594 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -0.688 7.807 1.424 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -1.864 7.606 2.745 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -1.048 6.183 2.056 1.00 0.00 H new ATOM 47 N ALA A 5 -2.168 7.172 -1.586 1.00 0.00 N ATOM 48 CA ALA A 5 -1.565 6.883 -2.896 1.00 0.00 C ATOM 49 C ALA A 5 -1.991 7.983 -3.837 1.00 0.00 C ATOM 50 O ALA A 5 -3.133 8.393 -3.787 1.00 0.00 O ATOM 51 CB ALA A 5 -2.012 5.515 -3.459 1.00 0.00 C ATOM 0 H ALA A 5 -2.710 8.036 -1.584 1.00 0.00 H new ATOM 0 HA ALA A 5 -0.481 6.839 -2.789 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -1.540 5.348 -4.427 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -1.716 4.724 -2.770 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -3.096 5.507 -3.578 1.00 0.00 H new ATOM 57 N GLN A 6 -1.054 8.515 -4.637 1.00 0.00 N ATOM 58 CA GLN A 6 -1.366 9.556 -5.645 1.00 0.00 C ATOM 59 C GLN A 6 -2.559 9.144 -6.511 1.00 0.00 C ATOM 60 O GLN A 6 -3.431 9.951 -6.808 1.00 0.00 O ATOM 61 CB GLN A 6 -0.128 9.850 -6.517 1.00 0.00 C ATOM 62 CG GLN A 6 1.048 10.475 -5.750 1.00 0.00 C ATOM 63 CD GLN A 6 2.278 10.684 -6.620 1.00 0.00 C ATOM 64 OE1 GLN A 6 2.516 9.935 -7.550 1.00 0.00 O ATOM 65 NE2 GLN A 6 3.070 11.678 -6.308 1.00 0.00 N ATOM 0 H GLN A 6 -0.071 8.245 -4.610 1.00 0.00 H new ATOM 0 HA GLN A 6 -1.639 10.470 -5.117 1.00 0.00 H new ATOM 0 HB2 GLN A 6 0.206 8.921 -6.979 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -0.418 10.521 -7.325 1.00 0.00 H new ATOM 0 HG2 GLN A 6 0.736 11.433 -5.335 1.00 0.00 H new ATOM 0 HG3 GLN A 6 1.309 9.833 -4.909 1.00 0.00 H new ATOM 0 HE21 GLN A 6 2.840 12.286 -5.522 1.00 0.00 H new ATOM 0 HE22 GLN A 6 3.917 11.845 -6.851 1.00 0.00 H new ATOM 74 N ASN A 7 -2.572 7.886 -6.911 1.00 0.00 N ATOM 75 CA ASN A 7 -3.715 7.330 -7.611 1.00 0.00 C ATOM 76 C ASN A 7 -4.260 6.146 -6.847 1.00 0.00 C ATOM 77 O ASN A 7 -3.800 5.014 -7.018 1.00 0.00 O ATOM 78 CB ASN A 7 -3.397 6.906 -9.068 1.00 0.00 C ATOM 79 CG ASN A 7 -3.022 8.054 -10.004 1.00 0.00 C ATOM 80 OD1 ASN A 7 -3.446 9.196 -9.833 1.00 0.00 O ATOM 81 ND2 ASN A 7 -2.238 7.755 -11.008 1.00 0.00 N ATOM 0 H ASN A 7 -1.805 7.230 -6.763 1.00 0.00 H new ATOM 0 HA ASN A 7 -4.460 8.124 -7.668 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -2.578 6.187 -9.051 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -4.265 6.390 -9.479 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -1.963 8.478 -11.673 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -1.901 6.799 -11.125 1.00 0.00 H new ATOM 88 N CYS A 8 -5.197 6.380 -5.955 1.00 0.00 N ATOM 89 CA CYS A 8 -5.774 5.275 -5.242 1.00 0.00 C ATOM 90 C CYS A 8 -7.029 4.798 -5.931 1.00 0.00 C ATOM 91 O CYS A 8 -8.004 5.526 -6.049 1.00 0.00 O ATOM 92 CB CYS A 8 -6.033 5.559 -3.757 1.00 0.00 C ATOM 93 SG CYS A 8 -6.808 4.141 -2.884 1.00 0.00 S ATOM 0 H CYS A 8 -5.564 7.301 -5.714 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.029 4.480 -5.261 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -5.090 5.808 -3.270 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -6.679 6.432 -3.666 1.00 0.00 H new ATOM 0 HG CYS A 8 -6.097 3.833 -1.841 1.00 0.00 H new ATOM 98 N GLN A 9 -6.973 3.563 -6.385 1.00 0.00 N ATOM 99 CA GLN A 9 -8.072 2.887 -7.081 1.00 0.00 C ATOM 100 C GLN A 9 -9.247 2.593 -6.112 1.00 0.00 C ATOM 101 O GLN A 9 -10.310 2.168 -6.525 1.00 0.00 O ATOM 102 CB GLN A 9 -7.539 1.557 -7.634 1.00 0.00 C ATOM 103 CG GLN A 9 -6.345 1.687 -8.569 1.00 0.00 C ATOM 104 CD GLN A 9 -5.830 0.335 -9.034 1.00 0.00 C ATOM 105 OE1 GLN A 9 -6.580 -0.619 -9.157 1.00 0.00 O ATOM 106 NE2 GLN A 9 -4.545 0.245 -9.269 1.00 0.00 N ATOM 0 H GLN A 9 -6.144 2.978 -6.282 1.00 0.00 H new ATOM 0 HA GLN A 9 -8.439 3.530 -7.881 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -7.259 0.918 -6.797 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -8.345 1.051 -8.165 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -6.628 2.284 -9.436 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -5.544 2.224 -8.060 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -3.947 1.064 -9.156 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -4.142 -0.644 -9.565 1.00 0.00 H new ATOM 115 N ARG A 10 -9.007 2.837 -4.819 1.00 0.00 N ATOM 116 CA ARG A 10 -9.950 2.533 -3.718 1.00 0.00 C ATOM 117 C ARG A 10 -10.563 1.096 -3.765 1.00 0.00 C ATOM 118 O ARG A 10 -11.751 0.927 -3.548 1.00 0.00 O ATOM 119 CB ARG A 10 -11.035 3.624 -3.585 1.00 0.00 C ATOM 120 CG ARG A 10 -10.464 4.985 -3.238 1.00 0.00 C ATOM 121 CD ARG A 10 -11.539 6.023 -2.946 1.00 0.00 C ATOM 122 NE ARG A 10 -12.381 6.333 -4.094 1.00 0.00 N ATOM 123 CZ ARG A 10 -12.861 7.552 -4.367 1.00 0.00 C ATOM 124 NH1 ARG A 10 -12.575 8.581 -3.574 1.00 0.00 N ATOM 125 NH2 ARG A 10 -13.625 7.727 -5.409 1.00 0.00 N ATOM 0 H ARG A 10 -8.137 3.259 -4.494 1.00 0.00 H new ATOM 0 HA ARG A 10 -9.346 2.543 -2.811 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -11.588 3.696 -4.522 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -11.748 3.328 -2.816 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -9.813 4.889 -2.369 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -9.844 5.334 -4.064 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -12.168 5.663 -2.132 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -11.062 6.939 -2.598 1.00 0.00 H new ATOM 0 HE ARG A 10 -12.620 5.572 -4.730 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -11.987 8.443 -2.752 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -12.944 9.508 -3.788 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -13.854 6.937 -6.012 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -13.993 8.654 -5.621 1.00 0.00 H new ATOM 139 N PRO A 11 -9.731 0.025 -3.995 1.00 0.00 N ATOM 140 CA PRO A 11 -10.234 -1.338 -4.071 1.00 0.00 C ATOM 141 C PRO A 11 -10.552 -1.903 -2.693 1.00 0.00 C ATOM 142 O PRO A 11 -9.720 -1.811 -1.748 1.00 0.00 O ATOM 143 CB PRO A 11 -9.068 -2.139 -4.690 1.00 0.00 C ATOM 144 CG PRO A 11 -8.048 -1.123 -5.075 1.00 0.00 C ATOM 145 CD PRO A 11 -8.285 0.050 -4.176 1.00 0.00 C ATOM 0 HA PRO A 11 -11.158 -1.387 -4.647 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -8.660 -2.854 -3.975 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -9.400 -2.710 -5.557 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -7.039 -1.515 -4.950 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -8.153 -0.841 -6.123 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -7.756 -0.052 -3.228 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -7.949 0.983 -4.629 1.00 0.00 H new ATOM 153 N CYS A 12 -11.716 -2.482 -2.578 1.00 0.00 N ATOM 154 CA CYS A 12 -12.157 -3.105 -1.375 1.00 0.00 C ATOM 155 C CYS A 12 -12.462 -4.571 -1.674 1.00 0.00 C ATOM 156 O CYS A 12 -13.339 -4.882 -2.497 1.00 0.00 O ATOM 157 CB CYS A 12 -13.407 -2.377 -0.831 1.00 0.00 C ATOM 158 SG CYS A 12 -14.063 -3.047 0.714 1.00 0.00 S ATOM 0 H CYS A 12 -12.394 -2.531 -3.339 1.00 0.00 H new ATOM 0 HA CYS A 12 -11.381 -3.048 -0.611 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -13.161 -1.326 -0.679 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -14.190 -2.415 -1.588 1.00 0.00 H new ATOM 0 HG CYS A 12 -15.105 -2.360 1.077 1.00 0.00 H new ATOM 164 N LYS A 13 -11.684 -5.459 -1.067 1.00 0.00 N ATOM 165 CA LYS A 13 -11.855 -6.899 -1.203 1.00 0.00 C ATOM 166 C LYS A 13 -11.482 -7.555 0.099 1.00 0.00 C ATOM 167 O LYS A 13 -10.739 -6.976 0.889 1.00 0.00 O ATOM 168 CB LYS A 13 -10.994 -7.510 -2.339 1.00 0.00 C ATOM 169 CG LYS A 13 -11.296 -7.004 -3.742 1.00 0.00 C ATOM 170 CD LYS A 13 -10.484 -7.757 -4.789 1.00 0.00 C ATOM 171 CE LYS A 13 -10.828 -7.299 -6.191 1.00 0.00 C ATOM 172 NZ LYS A 13 -10.121 -8.086 -7.229 1.00 0.00 N ATOM 0 H LYS A 13 -10.908 -5.196 -0.460 1.00 0.00 H new ATOM 0 HA LYS A 13 -12.899 -7.079 -1.459 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -9.944 -7.313 -2.120 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -11.125 -8.592 -2.327 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -12.359 -7.119 -3.951 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -11.073 -5.939 -3.803 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -9.420 -7.604 -4.606 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -10.673 -8.827 -4.698 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -11.904 -7.383 -6.345 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -10.572 -6.245 -6.300 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -10.388 -7.736 -8.171 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -9.094 -7.986 -7.101 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -10.385 -9.088 -7.144 1.00 0.00 H new ATOM 186 N ASP A 14 -11.997 -8.765 0.321 1.00 0.00 N ATOM 187 CA ASP A 14 -11.687 -9.551 1.530 1.00 0.00 C ATOM 188 C ASP A 14 -10.308 -10.181 1.426 1.00 0.00 C ATOM 189 O ASP A 14 -9.773 -10.717 2.395 1.00 0.00 O ATOM 190 CB ASP A 14 -12.742 -10.644 1.789 1.00 0.00 C ATOM 191 CG ASP A 14 -14.114 -10.086 2.119 1.00 0.00 C ATOM 192 OD1 ASP A 14 -14.380 -9.826 3.306 1.00 0.00 O ATOM 193 OD2 ASP A 14 -14.933 -9.904 1.182 1.00 0.00 O ATOM 0 H ASP A 14 -12.637 -9.231 -0.323 1.00 0.00 H new ATOM 0 HA ASP A 14 -11.702 -8.860 2.372 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -12.819 -11.282 0.908 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -12.407 -11.276 2.612 1.00 0.00 H new ATOM 198 N LYS A 15 -9.732 -10.103 0.241 1.00 0.00 N ATOM 199 CA LYS A 15 -8.411 -10.607 0.016 1.00 0.00 C ATOM 200 C LYS A 15 -7.527 -9.518 -0.550 1.00 0.00 C ATOM 201 O LYS A 15 -7.415 -9.371 -1.768 1.00 0.00 O ATOM 202 CB LYS A 15 -8.370 -11.836 -0.913 1.00 0.00 C ATOM 203 CG LYS A 15 -9.130 -13.064 -0.437 1.00 0.00 C ATOM 204 CD LYS A 15 -8.805 -14.242 -1.339 1.00 0.00 C ATOM 205 CE LYS A 15 -9.528 -15.509 -0.926 1.00 0.00 C ATOM 206 NZ LYS A 15 -10.988 -15.445 -1.182 1.00 0.00 N ATOM 0 H LYS A 15 -10.172 -9.689 -0.581 1.00 0.00 H new ATOM 0 HA LYS A 15 -8.041 -10.933 0.988 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -8.766 -11.544 -1.885 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -7.328 -12.116 -1.065 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -8.859 -13.296 0.593 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -10.202 -12.868 -0.449 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -9.073 -13.993 -2.366 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -7.730 -14.420 -1.324 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -9.105 -16.356 -1.466 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -9.357 -15.690 0.135 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -11.430 -16.342 -0.897 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -11.403 -14.665 -0.633 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -11.156 -15.283 -2.195 1.00 0.00 H new ATOM 220 N VAL A 16 -6.966 -8.715 0.329 1.00 0.00 N ATOM 221 CA VAL A 16 -6.039 -7.664 -0.060 1.00 0.00 C ATOM 222 C VAL A 16 -5.398 -7.012 1.162 1.00 0.00 C ATOM 223 O VAL A 16 -5.990 -6.201 1.848 1.00 0.00 O ATOM 224 CB VAL A 16 -6.671 -6.577 -1.014 1.00 0.00 C ATOM 225 CG1 VAL A 16 -7.873 -5.910 -0.378 1.00 0.00 C ATOM 226 CG2 VAL A 16 -5.627 -5.543 -1.420 1.00 0.00 C ATOM 0 H VAL A 16 -7.137 -8.769 1.333 1.00 0.00 H new ATOM 0 HA VAL A 16 -5.262 -8.159 -0.643 1.00 0.00 H new ATOM 0 HB VAL A 16 -7.017 -7.087 -1.913 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -8.282 -5.168 -1.063 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -8.633 -6.661 -0.160 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -7.570 -5.421 0.548 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -6.084 -4.803 -2.077 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -5.240 -5.047 -0.530 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -4.809 -6.038 -1.944 1.00 0.00 H new ATOM 236 N ASP A 17 -4.242 -7.466 1.469 1.00 0.00 N ATOM 237 CA ASP A 17 -3.431 -6.890 2.524 1.00 0.00 C ATOM 238 C ASP A 17 -2.875 -5.521 2.143 1.00 0.00 C ATOM 239 O ASP A 17 -2.575 -5.244 0.961 1.00 0.00 O ATOM 240 CB ASP A 17 -2.336 -7.850 2.981 1.00 0.00 C ATOM 241 CG ASP A 17 -2.919 -9.061 3.656 1.00 0.00 C ATOM 242 OD1 ASP A 17 -3.135 -9.021 4.890 1.00 0.00 O ATOM 243 OD2 ASP A 17 -3.213 -10.052 2.959 1.00 0.00 O ATOM 0 H ASP A 17 -3.807 -8.260 0.999 1.00 0.00 H new ATOM 0 HA ASP A 17 -4.089 -6.727 3.378 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -1.740 -8.161 2.123 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -1.663 -7.337 3.668 1.00 0.00 H new ATOM 248 N TRP A 18 -2.756 -4.684 3.147 1.00 0.00 N ATOM 249 CA TRP A 18 -2.358 -3.290 3.014 1.00 0.00 C ATOM 250 C TRP A 18 -0.947 -3.118 3.525 1.00 0.00 C ATOM 251 O TRP A 18 -0.459 -3.952 4.284 1.00 0.00 O ATOM 252 CB TRP A 18 -3.310 -2.401 3.835 1.00 0.00 C ATOM 253 CG TRP A 18 -4.751 -2.443 3.397 1.00 0.00 C ATOM 254 CD1 TRP A 18 -5.527 -3.555 3.213 1.00 0.00 C ATOM 255 CD2 TRP A 18 -5.611 -1.327 3.156 1.00 0.00 C ATOM 256 NE1 TRP A 18 -6.780 -3.206 2.800 1.00 0.00 N ATOM 257 CE2 TRP A 18 -6.873 -1.837 2.780 1.00 0.00 C ATOM 258 CE3 TRP A 18 -5.435 0.055 3.202 1.00 0.00 C ATOM 259 CZ2 TRP A 18 -7.946 -1.012 2.464 1.00 0.00 C ATOM 260 CZ3 TRP A 18 -6.494 0.871 2.895 1.00 0.00 C ATOM 261 CH2 TRP A 18 -7.738 0.338 2.528 1.00 0.00 C ATOM 0 H TRP A 18 -2.938 -4.957 4.113 1.00 0.00 H new ATOM 0 HA TRP A 18 -2.404 -3.000 1.964 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -3.254 -2.703 4.881 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -2.959 -1.371 3.781 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -5.194 -4.570 3.373 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -7.525 -3.856 2.548 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -4.479 0.477 3.475 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -8.905 -1.420 2.180 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -6.367 1.943 2.937 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -8.550 1.009 2.290 1.00 0.00 H new ATOM 272 N VAL A 19 -0.285 -2.058 3.116 1.00 0.00 N ATOM 273 CA VAL A 19 1.080 -1.813 3.540 1.00 0.00 C ATOM 274 C VAL A 19 1.207 -0.424 4.166 1.00 0.00 C ATOM 275 O VAL A 19 0.685 0.557 3.632 1.00 0.00 O ATOM 276 CB VAL A 19 2.101 -1.970 2.354 1.00 0.00 C ATOM 277 CG1 VAL A 19 2.145 -3.406 1.870 1.00 0.00 C ATOM 278 CG2 VAL A 19 1.734 -1.050 1.190 1.00 0.00 C ATOM 0 H VAL A 19 -0.668 -1.350 2.490 1.00 0.00 H new ATOM 0 HA VAL A 19 1.326 -2.566 4.289 1.00 0.00 H new ATOM 0 HB VAL A 19 3.086 -1.689 2.728 1.00 0.00 H new ATOM 0 HG11 VAL A 19 2.857 -3.492 1.050 1.00 0.00 H new ATOM 0 HG12 VAL A 19 2.454 -4.056 2.688 1.00 0.00 H new ATOM 0 HG13 VAL A 19 1.155 -3.704 1.524 1.00 0.00 H new ATOM 0 HG21 VAL A 19 2.456 -1.178 0.383 1.00 0.00 H new ATOM 0 HG22 VAL A 19 0.737 -1.301 0.828 1.00 0.00 H new ATOM 0 HG23 VAL A 19 1.747 -0.014 1.527 1.00 0.00 H new ATOM 288 N GLN A 20 1.847 -0.355 5.296 1.00 0.00 N ATOM 289 CA GLN A 20 2.093 0.912 5.944 1.00 0.00 C ATOM 290 C GLN A 20 3.518 1.328 5.619 1.00 0.00 C ATOM 291 O GLN A 20 4.401 0.480 5.594 1.00 0.00 O ATOM 292 CB GLN A 20 1.900 0.781 7.482 1.00 0.00 C ATOM 293 CG GLN A 20 2.218 2.070 8.265 1.00 0.00 C ATOM 294 CD GLN A 20 1.975 1.987 9.777 1.00 0.00 C ATOM 295 OE1 GLN A 20 1.119 1.250 10.249 1.00 0.00 O ATOM 296 NE2 GLN A 20 2.724 2.764 10.543 1.00 0.00 N ATOM 0 H GLN A 20 2.213 -1.165 5.796 1.00 0.00 H new ATOM 0 HA GLN A 20 1.389 1.664 5.587 1.00 0.00 H new ATOM 0 HB2 GLN A 20 0.870 0.489 7.685 1.00 0.00 H new ATOM 0 HB3 GLN A 20 2.537 -0.023 7.851 1.00 0.00 H new ATOM 0 HG2 GLN A 20 3.262 2.333 8.094 1.00 0.00 H new ATOM 0 HG3 GLN A 20 1.614 2.882 7.859 1.00 0.00 H new ATOM 0 HE21 GLN A 20 3.430 3.368 10.121 1.00 0.00 H new ATOM 0 HE22 GLN A 20 2.596 2.759 11.555 1.00 0.00 H new ATOM 305 N CYS A 21 3.752 2.597 5.313 1.00 0.00 N ATOM 306 CA CYS A 21 5.116 3.014 5.079 1.00 0.00 C ATOM 307 C CYS A 21 5.776 3.402 6.393 1.00 0.00 C ATOM 308 O CYS A 21 5.528 4.480 6.960 1.00 0.00 O ATOM 309 CB CYS A 21 5.244 4.130 4.008 1.00 0.00 C ATOM 310 SG CYS A 21 4.519 5.714 4.418 1.00 0.00 S ATOM 0 H CYS A 21 3.043 3.325 5.225 1.00 0.00 H new ATOM 0 HA CYS A 21 5.648 2.160 4.661 1.00 0.00 H new ATOM 0 HB2 CYS A 21 6.303 4.283 3.799 1.00 0.00 H new ATOM 0 HB3 CYS A 21 4.785 3.773 3.086 1.00 0.00 H new ATOM 0 HG CYS A 21 3.461 5.909 3.689 1.00 0.00 H new ATOM 315 N ASP A 22 6.622 2.527 6.871 1.00 0.00 N ATOM 316 CA ASP A 22 7.320 2.710 8.153 1.00 0.00 C ATOM 317 C ASP A 22 8.552 3.601 7.980 1.00 0.00 C ATOM 318 O ASP A 22 9.402 3.692 8.865 1.00 0.00 O ATOM 319 CB ASP A 22 7.722 1.353 8.794 1.00 0.00 C ATOM 320 CG ASP A 22 6.564 0.560 9.420 1.00 0.00 C ATOM 321 OD1 ASP A 22 5.845 -0.155 8.706 1.00 0.00 O ATOM 322 OD2 ASP A 22 6.390 0.642 10.668 1.00 0.00 O ATOM 0 H ASP A 22 6.859 1.658 6.393 1.00 0.00 H new ATOM 0 HA ASP A 22 6.622 3.202 8.830 1.00 0.00 H new ATOM 0 HB2 ASP A 22 8.195 0.734 8.031 1.00 0.00 H new ATOM 0 HB3 ASP A 22 8.472 1.540 9.563 1.00 0.00 H new ATOM 327 N GLY A 23 8.590 4.326 6.855 1.00 0.00 N ATOM 328 CA GLY A 23 9.690 5.197 6.572 1.00 0.00 C ATOM 329 C GLY A 23 9.482 6.592 7.163 1.00 0.00 C ATOM 330 O GLY A 23 10.382 7.428 7.116 1.00 0.00 O ATOM 0 H GLY A 23 7.863 4.313 6.140 1.00 0.00 H new ATOM 0 HA2 GLY A 23 10.607 4.766 6.974 1.00 0.00 H new ATOM 0 HA3 GLY A 23 9.822 5.276 5.493 1.00 0.00 H new ATOM 334 N GLY A 24 8.276 6.855 7.712 1.00 0.00 N ATOM 335 CA GLY A 24 8.045 8.162 8.327 1.00 0.00 C ATOM 336 C GLY A 24 6.630 8.755 8.193 1.00 0.00 C ATOM 337 O GLY A 24 6.333 9.728 8.873 1.00 0.00 O ATOM 0 H GLY A 24 7.487 6.209 7.739 1.00 0.00 H new ATOM 0 HA2 GLY A 24 8.281 8.084 9.388 1.00 0.00 H new ATOM 0 HA3 GLY A 24 8.752 8.870 7.895 1.00 0.00 H new ATOM 341 N CYS A 25 5.763 8.215 7.322 1.00 0.00 N ATOM 342 CA CYS A 25 4.397 8.808 7.199 1.00 0.00 C ATOM 343 C CYS A 25 3.401 8.048 8.085 1.00 0.00 C ATOM 344 O CYS A 25 2.405 8.602 8.527 1.00 0.00 O ATOM 345 CB CYS A 25 3.875 8.762 5.755 1.00 0.00 C ATOM 346 SG CYS A 25 5.020 9.319 4.480 1.00 0.00 S ATOM 0 H CYS A 25 5.954 7.415 6.719 1.00 0.00 H new ATOM 0 HA CYS A 25 4.481 9.848 7.515 1.00 0.00 H new ATOM 0 HB2 CYS A 25 3.582 7.737 5.529 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.973 9.372 5.697 1.00 0.00 H new ATOM 0 HG CYS A 25 5.030 8.463 3.502 1.00 0.00 H new ATOM 351 N ASP A 26 3.698 6.758 8.320 1.00 0.00 N ATOM 352 CA ASP A 26 2.814 5.832 9.089 1.00 0.00 C ATOM 353 C ASP A 26 1.478 5.613 8.379 1.00 0.00 C ATOM 354 O ASP A 26 0.533 5.103 8.973 1.00 0.00 O ATOM 355 CB ASP A 26 2.541 6.315 10.538 1.00 0.00 C ATOM 356 CG ASP A 26 3.766 6.417 11.415 1.00 0.00 C ATOM 357 OD1 ASP A 26 4.428 7.464 11.410 1.00 0.00 O ATOM 358 OD2 ASP A 26 4.048 5.455 12.159 1.00 0.00 O ATOM 0 H ASP A 26 4.555 6.317 7.987 1.00 0.00 H new ATOM 0 HA ASP A 26 3.361 4.891 9.143 1.00 0.00 H new ATOM 0 HB2 ASP A 26 2.060 7.292 10.495 1.00 0.00 H new ATOM 0 HB3 ASP A 26 1.833 5.631 11.006 1.00 0.00 H new ATOM 363 N GLU A 27 1.416 5.957 7.109 1.00 0.00 N ATOM 364 CA GLU A 27 0.177 5.853 6.365 1.00 0.00 C ATOM 365 C GLU A 27 0.037 4.508 5.671 1.00 0.00 C ATOM 366 O GLU A 27 1.030 3.799 5.450 1.00 0.00 O ATOM 367 CB GLU A 27 -0.009 7.047 5.410 1.00 0.00 C ATOM 368 CG GLU A 27 -0.095 8.386 6.152 1.00 0.00 C ATOM 369 CD GLU A 27 -0.410 9.579 5.259 1.00 0.00 C ATOM 370 OE1 GLU A 27 0.512 10.104 4.608 1.00 0.00 O ATOM 371 OE2 GLU A 27 -1.580 10.021 5.228 1.00 0.00 O ATOM 0 H GLU A 27 2.207 6.310 6.571 1.00 0.00 H new ATOM 0 HA GLU A 27 -0.642 5.901 7.083 1.00 0.00 H new ATOM 0 HB2 GLU A 27 0.823 7.078 4.707 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -0.917 6.901 4.824 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -0.862 8.312 6.923 1.00 0.00 H new ATOM 0 HG3 GLU A 27 0.852 8.568 6.660 1.00 0.00 H new ATOM 378 N TRP A 28 -1.198 4.170 5.342 1.00 0.00 N ATOM 379 CA TRP A 28 -1.549 2.889 4.763 1.00 0.00 C ATOM 380 C TRP A 28 -1.872 3.012 3.295 1.00 0.00 C ATOM 381 O TRP A 28 -2.706 3.828 2.897 1.00 0.00 O ATOM 382 CB TRP A 28 -2.723 2.258 5.523 1.00 0.00 C ATOM 383 CG TRP A 28 -2.360 1.833 6.913 1.00 0.00 C ATOM 384 CD1 TRP A 28 -2.331 2.604 8.039 1.00 0.00 C ATOM 385 CD2 TRP A 28 -1.963 0.524 7.316 1.00 0.00 C ATOM 386 NE1 TRP A 28 -1.934 1.850 9.110 1.00 0.00 N ATOM 387 CE2 TRP A 28 -1.703 0.569 8.692 1.00 0.00 C ATOM 388 CE3 TRP A 28 -1.800 -0.689 6.634 1.00 0.00 C ATOM 389 CZ2 TRP A 28 -1.297 -0.556 9.410 1.00 0.00 C ATOM 390 CZ3 TRP A 28 -1.392 -1.802 7.349 1.00 0.00 C ATOM 391 CH2 TRP A 28 -1.139 -1.728 8.718 1.00 0.00 C ATOM 0 H TRP A 28 -1.997 4.790 5.473 1.00 0.00 H new ATOM 0 HA TRP A 28 -0.681 2.236 4.855 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -3.544 2.973 5.570 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -3.085 1.393 4.967 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -2.584 3.653 8.079 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -1.828 2.189 10.066 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -1.989 -0.754 5.573 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -1.114 -0.505 10.473 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -1.267 -2.745 6.837 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -0.812 -2.613 9.244 1.00 0.00 H new ATOM 402 N PHE A 29 -1.198 2.213 2.508 1.00 0.00 N ATOM 403 CA PHE A 29 -1.342 2.206 1.070 1.00 0.00 C ATOM 404 C PHE A 29 -1.855 0.822 0.634 1.00 0.00 C ATOM 405 O PHE A 29 -1.709 -0.171 1.366 1.00 0.00 O ATOM 406 CB PHE A 29 0.047 2.455 0.396 1.00 0.00 C ATOM 407 CG PHE A 29 0.825 3.660 0.912 1.00 0.00 C ATOM 408 CD1 PHE A 29 1.323 3.668 2.197 1.00 0.00 C ATOM 409 CD2 PHE A 29 1.081 4.760 0.106 1.00 0.00 C ATOM 410 CE1 PHE A 29 2.039 4.718 2.672 1.00 0.00 C ATOM 411 CE2 PHE A 29 1.802 5.833 0.593 1.00 0.00 C ATOM 412 CZ PHE A 29 2.280 5.802 1.884 1.00 0.00 C ATOM 0 H PHE A 29 -0.519 1.534 2.853 1.00 0.00 H new ATOM 0 HA PHE A 29 -2.039 2.989 0.771 1.00 0.00 H new ATOM 0 HB2 PHE A 29 0.661 1.564 0.531 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -0.107 2.577 -0.676 1.00 0.00 H new ATOM 0 HD1 PHE A 29 1.139 2.820 2.840 1.00 0.00 H new ATOM 0 HD2 PHE A 29 0.714 4.777 -0.910 1.00 0.00 H new ATOM 0 HE1 PHE A 29 2.420 4.694 3.682 1.00 0.00 H new ATOM 0 HE2 PHE A 29 1.990 6.691 -0.035 1.00 0.00 H new ATOM 0 HZ PHE A 29 2.846 6.637 2.271 1.00 0.00 H new ATOM 422 N HIS A 30 -2.442 0.756 -0.548 1.00 0.00 N ATOM 423 CA HIS A 30 -2.878 -0.523 -1.144 1.00 0.00 C ATOM 424 C HIS A 30 -1.779 -1.022 -2.020 1.00 0.00 C ATOM 425 O HIS A 30 -1.190 -0.238 -2.754 1.00 0.00 O ATOM 426 CB HIS A 30 -4.108 -0.361 -2.052 1.00 0.00 C ATOM 427 CG HIS A 30 -5.440 -0.199 -1.436 1.00 0.00 C ATOM 428 ND1 HIS A 30 -6.067 1.023 -1.380 1.00 0.00 N ATOM 429 CD2 HIS A 30 -6.322 -1.110 -0.960 1.00 0.00 C ATOM 430 CE1 HIS A 30 -7.293 0.851 -0.892 1.00 0.00 C ATOM 431 NE2 HIS A 30 -7.465 -0.437 -0.637 1.00 0.00 N ATOM 0 H HIS A 30 -2.635 1.572 -1.128 1.00 0.00 H new ATOM 0 HA HIS A 30 -3.124 -1.197 -0.324 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.934 0.506 -2.690 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -4.152 -1.233 -2.704 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -6.153 -2.171 -0.855 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -8.024 1.630 -0.731 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -8.314 -0.858 -0.260 1.00 0.00 H new ATOM 439 N GLN A 31 -1.529 -2.306 -1.983 1.00 0.00 N ATOM 440 CA GLN A 31 -0.509 -2.897 -2.834 1.00 0.00 C ATOM 441 C GLN A 31 -0.773 -2.631 -4.318 1.00 0.00 C ATOM 442 O GLN A 31 0.109 -2.261 -5.029 1.00 0.00 O ATOM 443 CB GLN A 31 -0.292 -4.385 -2.557 1.00 0.00 C ATOM 444 CG GLN A 31 0.348 -4.676 -1.210 1.00 0.00 C ATOM 445 CD GLN A 31 0.513 -6.151 -0.945 1.00 0.00 C ATOM 446 OE1 GLN A 31 1.507 -6.726 -1.302 1.00 0.00 O ATOM 447 NE2 GLN A 31 -0.430 -6.749 -0.267 1.00 0.00 N ATOM 0 H GLN A 31 -2.013 -2.968 -1.376 1.00 0.00 H new ATOM 0 HA GLN A 31 0.424 -2.396 -2.575 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -1.252 -4.898 -2.610 1.00 0.00 H new ATOM 0 HB3 GLN A 31 0.336 -4.803 -3.344 1.00 0.00 H new ATOM 0 HG2 GLN A 31 1.324 -4.193 -1.165 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -0.262 -4.236 -0.421 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -1.260 -6.230 0.019 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -0.336 -7.735 -0.024 1.00 0.00 H new ATOM 456 N VAL A 32 -1.995 -2.756 -4.754 1.00 0.00 N ATOM 457 CA VAL A 32 -2.297 -2.529 -6.173 1.00 0.00 C ATOM 458 C VAL A 32 -2.256 -1.022 -6.548 1.00 0.00 C ATOM 459 O VAL A 32 -1.732 -0.642 -7.585 1.00 0.00 O ATOM 460 CB VAL A 32 -3.674 -3.124 -6.563 1.00 0.00 C ATOM 461 CG1 VAL A 32 -4.766 -2.470 -5.760 1.00 0.00 C ATOM 462 CG2 VAL A 32 -3.936 -2.923 -8.033 1.00 0.00 C ATOM 0 H VAL A 32 -2.796 -3.008 -4.175 1.00 0.00 H new ATOM 0 HA VAL A 32 -1.517 -3.042 -6.736 1.00 0.00 H new ATOM 0 HB VAL A 32 -3.662 -4.193 -6.349 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -5.729 -2.895 -6.042 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -4.590 -2.642 -4.698 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -4.771 -1.398 -5.958 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -4.907 -3.346 -8.291 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -3.933 -1.857 -8.261 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -3.158 -3.420 -8.613 1.00 0.00 H new ATOM 472 N CYS A 33 -2.788 -0.191 -5.673 1.00 0.00 N ATOM 473 CA CYS A 33 -2.945 1.218 -5.973 1.00 0.00 C ATOM 474 C CYS A 33 -1.601 1.938 -5.983 1.00 0.00 C ATOM 475 O CYS A 33 -1.409 2.886 -6.743 1.00 0.00 O ATOM 476 CB CYS A 33 -3.993 1.913 -5.044 1.00 0.00 C ATOM 477 SG CYS A 33 -3.443 2.337 -3.390 1.00 0.00 S ATOM 0 H CYS A 33 -3.119 -0.468 -4.749 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.351 1.289 -6.982 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.331 2.825 -5.535 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -4.859 1.257 -4.957 1.00 0.00 H new ATOM 0 HG CYS A 33 -4.310 3.131 -2.835 1.00 0.00 H new ATOM 482 N VAL A 34 -0.659 1.478 -5.165 1.00 0.00 N ATOM 483 CA VAL A 34 0.627 2.090 -5.127 1.00 0.00 C ATOM 484 C VAL A 34 1.688 1.216 -5.874 1.00 0.00 C ATOM 485 O VAL A 34 2.884 1.551 -5.920 1.00 0.00 O ATOM 486 CB VAL A 34 1.055 2.335 -3.664 1.00 0.00 C ATOM 487 CG1 VAL A 34 1.732 1.158 -3.018 1.00 0.00 C ATOM 488 CG2 VAL A 34 1.791 3.612 -3.538 1.00 0.00 C ATOM 0 H VAL A 34 -0.779 0.688 -4.531 1.00 0.00 H new ATOM 0 HA VAL A 34 0.566 3.050 -5.640 1.00 0.00 H new ATOM 0 HB VAL A 34 0.144 2.441 -3.076 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.001 1.411 -1.992 1.00 0.00 H new ATOM 0 HG12 VAL A 34 1.054 0.305 -3.015 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.632 0.904 -3.577 1.00 0.00 H new ATOM 0 HG21 VAL A 34 2.082 3.763 -2.499 1.00 0.00 H new ATOM 0 HG22 VAL A 34 2.683 3.581 -4.164 1.00 0.00 H new ATOM 0 HG23 VAL A 34 1.151 4.434 -3.859 1.00 0.00 H new ATOM 498 N GLY A 35 1.219 0.154 -6.520 1.00 0.00 N ATOM 499 CA GLY A 35 2.125 -0.772 -7.215 1.00 0.00 C ATOM 500 C GLY A 35 3.152 -1.511 -6.324 1.00 0.00 C ATOM 501 O GLY A 35 4.359 -1.288 -6.428 1.00 0.00 O ATOM 0 H GLY A 35 0.231 -0.091 -6.581 1.00 0.00 H new ATOM 0 HA2 GLY A 35 1.523 -1.517 -7.735 1.00 0.00 H new ATOM 0 HA3 GLY A 35 2.669 -0.214 -7.977 1.00 0.00 H new ATOM 505 N VAL A 36 2.665 -2.386 -5.484 1.00 0.00 N ATOM 506 CA VAL A 36 3.464 -3.257 -4.647 1.00 0.00 C ATOM 507 C VAL A 36 3.025 -4.668 -4.949 1.00 0.00 C ATOM 508 O VAL A 36 1.863 -4.887 -5.315 1.00 0.00 O ATOM 509 CB VAL A 36 3.194 -2.985 -3.125 1.00 0.00 C ATOM 510 CG1 VAL A 36 3.899 -3.984 -2.212 1.00 0.00 C ATOM 511 CG2 VAL A 36 3.580 -1.588 -2.748 1.00 0.00 C ATOM 0 H VAL A 36 1.662 -2.521 -5.355 1.00 0.00 H new ATOM 0 HA VAL A 36 4.522 -3.089 -4.847 1.00 0.00 H new ATOM 0 HB VAL A 36 2.121 -3.111 -2.981 1.00 0.00 H new ATOM 0 HG11 VAL A 36 3.676 -3.747 -1.172 1.00 0.00 H new ATOM 0 HG12 VAL A 36 3.550 -4.992 -2.437 1.00 0.00 H new ATOM 0 HG13 VAL A 36 4.975 -3.928 -2.374 1.00 0.00 H new ATOM 0 HG21 VAL A 36 3.382 -1.429 -1.688 1.00 0.00 H new ATOM 0 HG22 VAL A 36 4.642 -1.438 -2.945 1.00 0.00 H new ATOM 0 HG23 VAL A 36 2.998 -0.878 -3.336 1.00 0.00 H new ATOM 521 N SER A 37 3.908 -5.614 -4.834 1.00 0.00 N ATOM 522 CA SER A 37 3.558 -6.980 -5.012 1.00 0.00 C ATOM 523 C SER A 37 3.482 -7.619 -3.627 1.00 0.00 C ATOM 524 O SER A 37 4.161 -7.148 -2.703 1.00 0.00 O ATOM 525 CB SER A 37 4.639 -7.649 -5.861 1.00 0.00 C ATOM 526 OG SER A 37 5.927 -7.433 -5.292 1.00 0.00 O ATOM 0 H SER A 37 4.891 -5.454 -4.614 1.00 0.00 H new ATOM 0 HA SER A 37 2.599 -7.091 -5.518 1.00 0.00 H new ATOM 0 HB2 SER A 37 4.442 -8.719 -5.934 1.00 0.00 H new ATOM 0 HB3 SER A 37 4.612 -7.250 -6.875 1.00 0.00 H new ATOM 0 HG SER A 37 6.607 -7.869 -5.847 1.00 0.00 H new ATOM 532 N PRO A 38 2.654 -8.669 -3.429 1.00 0.00 N ATOM 533 CA PRO A 38 2.544 -9.377 -2.116 1.00 0.00 C ATOM 534 C PRO A 38 3.923 -9.827 -1.576 1.00 0.00 C ATOM 535 O PRO A 38 4.123 -9.996 -0.368 1.00 0.00 O ATOM 536 CB PRO A 38 1.678 -10.587 -2.447 1.00 0.00 C ATOM 537 CG PRO A 38 0.850 -10.136 -3.598 1.00 0.00 C ATOM 538 CD PRO A 38 1.717 -9.220 -4.421 1.00 0.00 C ATOM 0 HA PRO A 38 2.130 -8.738 -1.336 1.00 0.00 H new ATOM 0 HB2 PRO A 38 2.286 -11.453 -2.708 1.00 0.00 H new ATOM 0 HB3 PRO A 38 1.058 -10.877 -1.599 1.00 0.00 H new ATOM 0 HG2 PRO A 38 0.514 -10.987 -4.190 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -0.043 -9.616 -3.252 1.00 0.00 H new ATOM 0 HD2 PRO A 38 2.238 -9.760 -5.211 1.00 0.00 H new ATOM 0 HD3 PRO A 38 1.132 -8.436 -4.903 1.00 0.00 H new ATOM 546 N GLU A 39 4.875 -9.966 -2.503 1.00 0.00 N ATOM 547 CA GLU A 39 6.224 -10.386 -2.215 1.00 0.00 C ATOM 548 C GLU A 39 6.977 -9.230 -1.544 1.00 0.00 C ATOM 549 O GLU A 39 7.736 -9.427 -0.653 1.00 0.00 O ATOM 550 CB GLU A 39 6.891 -10.812 -3.537 1.00 0.00 C ATOM 551 CG GLU A 39 8.270 -11.446 -3.416 1.00 0.00 C ATOM 552 CD GLU A 39 8.773 -11.919 -4.754 1.00 0.00 C ATOM 553 OE1 GLU A 39 8.192 -12.892 -5.284 1.00 0.00 O ATOM 554 OE2 GLU A 39 9.726 -11.342 -5.292 1.00 0.00 O ATOM 0 H GLU A 39 4.712 -9.782 -3.493 1.00 0.00 H new ATOM 0 HA GLU A 39 6.237 -11.234 -1.530 1.00 0.00 H new ATOM 0 HB2 GLU A 39 6.232 -11.518 -4.042 1.00 0.00 H new ATOM 0 HB3 GLU A 39 6.971 -9.935 -4.179 1.00 0.00 H new ATOM 0 HG2 GLU A 39 8.970 -10.723 -2.997 1.00 0.00 H new ATOM 0 HG3 GLU A 39 8.227 -12.286 -2.723 1.00 0.00 H new ATOM 561 N MET A 40 6.713 -7.999 -1.959 1.00 0.00 N ATOM 562 CA MET A 40 7.410 -6.883 -1.356 1.00 0.00 C ATOM 563 C MET A 40 6.878 -6.628 0.026 1.00 0.00 C ATOM 564 O MET A 40 7.624 -6.311 0.934 1.00 0.00 O ATOM 565 CB MET A 40 7.348 -5.604 -2.190 1.00 0.00 C ATOM 566 CG MET A 40 8.212 -4.478 -1.585 1.00 0.00 C ATOM 567 SD MET A 40 8.584 -3.099 -2.707 1.00 0.00 S ATOM 568 CE MET A 40 6.978 -2.498 -3.129 1.00 0.00 C ATOM 0 H MET A 40 6.042 -7.756 -2.688 1.00 0.00 H new ATOM 0 HA MET A 40 8.461 -7.166 -1.305 1.00 0.00 H new ATOM 0 HB2 MET A 40 7.686 -5.816 -3.204 1.00 0.00 H new ATOM 0 HB3 MET A 40 6.314 -5.268 -2.263 1.00 0.00 H new ATOM 0 HG2 MET A 40 7.702 -4.083 -0.707 1.00 0.00 H new ATOM 0 HG3 MET A 40 9.152 -4.909 -1.241 1.00 0.00 H new ATOM 0 HE1 MET A 40 7.074 -1.580 -3.709 1.00 0.00 H new ATOM 0 HE2 MET A 40 6.453 -3.248 -3.720 1.00 0.00 H new ATOM 0 HE3 MET A 40 6.415 -2.294 -2.218 1.00 0.00 H new ATOM 578 N ALA A 41 5.585 -6.791 0.164 1.00 0.00 N ATOM 579 CA ALA A 41 4.880 -6.565 1.430 1.00 0.00 C ATOM 580 C ALA A 41 5.428 -7.411 2.588 1.00 0.00 C ATOM 581 O ALA A 41 5.674 -6.893 3.675 1.00 0.00 O ATOM 582 CB ALA A 41 3.390 -6.837 1.254 1.00 0.00 C ATOM 0 H ALA A 41 4.975 -7.087 -0.598 1.00 0.00 H new ATOM 0 HA ALA A 41 5.045 -5.521 1.695 1.00 0.00 H new ATOM 0 HB1 ALA A 41 2.875 -6.667 2.199 1.00 0.00 H new ATOM 0 HB2 ALA A 41 2.985 -6.168 0.494 1.00 0.00 H new ATOM 0 HB3 ALA A 41 3.243 -7.871 0.942 1.00 0.00 H new ATOM 588 N GLU A 42 5.599 -8.694 2.360 1.00 0.00 N ATOM 589 CA GLU A 42 6.052 -9.570 3.439 1.00 0.00 C ATOM 590 C GLU A 42 7.565 -9.771 3.443 1.00 0.00 C ATOM 591 O GLU A 42 8.139 -10.229 4.443 1.00 0.00 O ATOM 592 CB GLU A 42 5.360 -10.928 3.387 1.00 0.00 C ATOM 593 CG GLU A 42 3.841 -10.870 3.458 1.00 0.00 C ATOM 594 CD GLU A 42 3.223 -12.244 3.563 1.00 0.00 C ATOM 595 OE1 GLU A 42 3.223 -12.996 2.556 1.00 0.00 O ATOM 596 OE2 GLU A 42 2.736 -12.602 4.654 1.00 0.00 O ATOM 0 H GLU A 42 5.438 -9.154 1.464 1.00 0.00 H new ATOM 0 HA GLU A 42 5.778 -9.062 4.364 1.00 0.00 H new ATOM 0 HB2 GLU A 42 5.648 -11.432 2.465 1.00 0.00 H new ATOM 0 HB3 GLU A 42 5.726 -11.539 4.212 1.00 0.00 H new ATOM 0 HG2 GLU A 42 3.542 -10.272 4.319 1.00 0.00 H new ATOM 0 HG3 GLU A 42 3.456 -10.367 2.571 1.00 0.00 H new ATOM 603 N ASN A 43 8.219 -9.439 2.354 1.00 0.00 N ATOM 604 CA ASN A 43 9.624 -9.735 2.243 1.00 0.00 C ATOM 605 C ASN A 43 10.529 -8.502 2.401 1.00 0.00 C ATOM 606 O ASN A 43 11.722 -8.657 2.676 1.00 0.00 O ATOM 607 CB ASN A 43 9.905 -10.494 0.945 1.00 0.00 C ATOM 608 CG ASN A 43 9.165 -11.838 0.865 1.00 0.00 C ATOM 609 OD1 ASN A 43 8.031 -11.920 0.405 1.00 0.00 O ATOM 610 ND2 ASN A 43 9.802 -12.882 1.278 1.00 0.00 N ATOM 0 H ASN A 43 7.807 -8.972 1.546 1.00 0.00 H new ATOM 0 HA ASN A 43 9.880 -10.378 3.085 1.00 0.00 H new ATOM 0 HB2 ASN A 43 9.614 -9.874 0.097 1.00 0.00 H new ATOM 0 HB3 ASN A 43 10.977 -10.670 0.858 1.00 0.00 H new ATOM 0 HD21 ASN A 43 9.363 -13.801 1.226 1.00 0.00 H new ATOM 0 HD22 ASN A 43 10.744 -12.788 1.657 1.00 0.00 H new ATOM 617 N GLU A 44 9.986 -7.293 2.230 1.00 0.00 N ATOM 618 CA GLU A 44 10.784 -6.061 2.408 1.00 0.00 C ATOM 619 C GLU A 44 10.000 -4.983 3.153 1.00 0.00 C ATOM 620 O GLU A 44 8.837 -5.174 3.513 1.00 0.00 O ATOM 621 CB GLU A 44 11.322 -5.464 1.085 1.00 0.00 C ATOM 622 CG GLU A 44 12.272 -6.354 0.303 1.00 0.00 C ATOM 623 CD GLU A 44 12.926 -5.627 -0.865 1.00 0.00 C ATOM 624 OE1 GLU A 44 12.230 -5.283 -1.839 1.00 0.00 O ATOM 625 OE2 GLU A 44 14.152 -5.398 -0.822 1.00 0.00 O ATOM 0 H GLU A 44 9.012 -7.134 1.972 1.00 0.00 H new ATOM 0 HA GLU A 44 11.643 -6.376 3.001 1.00 0.00 H new ATOM 0 HB2 GLU A 44 10.474 -5.219 0.446 1.00 0.00 H new ATOM 0 HB3 GLU A 44 11.832 -4.528 1.311 1.00 0.00 H new ATOM 0 HG2 GLU A 44 13.046 -6.730 0.972 1.00 0.00 H new ATOM 0 HG3 GLU A 44 11.727 -7.220 -0.072 1.00 0.00 H new ATOM 632 N ASP A 45 10.667 -3.878 3.403 1.00 0.00 N ATOM 633 CA ASP A 45 10.092 -2.714 4.073 1.00 0.00 C ATOM 634 C ASP A 45 9.523 -1.729 3.055 1.00 0.00 C ATOM 635 O ASP A 45 10.232 -1.279 2.146 1.00 0.00 O ATOM 636 CB ASP A 45 11.169 -2.045 4.934 1.00 0.00 C ATOM 637 CG ASP A 45 10.723 -0.739 5.571 1.00 0.00 C ATOM 638 OD1 ASP A 45 9.766 -0.766 6.369 1.00 0.00 O ATOM 639 OD2 ASP A 45 11.369 0.312 5.299 1.00 0.00 O ATOM 0 H ASP A 45 11.646 -3.753 3.144 1.00 0.00 H new ATOM 0 HA ASP A 45 9.271 -3.037 4.713 1.00 0.00 H new ATOM 0 HB2 ASP A 45 11.473 -2.736 5.720 1.00 0.00 H new ATOM 0 HB3 ASP A 45 12.048 -1.856 4.318 1.00 0.00 H new ATOM 644 N TYR A 46 8.235 -1.439 3.170 1.00 0.00 N ATOM 645 CA TYR A 46 7.583 -0.512 2.256 1.00 0.00 C ATOM 646 C TYR A 46 7.910 0.969 2.526 1.00 0.00 C ATOM 647 O TYR A 46 7.429 1.591 3.483 1.00 0.00 O ATOM 648 CB TYR A 46 6.044 -0.743 2.152 1.00 0.00 C ATOM 649 CG TYR A 46 5.356 0.283 1.276 1.00 0.00 C ATOM 650 CD1 TYR A 46 5.292 0.137 -0.096 1.00 0.00 C ATOM 651 CD2 TYR A 46 4.793 1.418 1.831 1.00 0.00 C ATOM 652 CE1 TYR A 46 4.680 1.112 -0.881 1.00 0.00 C ATOM 653 CE2 TYR A 46 4.195 2.366 1.055 1.00 0.00 C ATOM 654 CZ TYR A 46 4.144 2.205 -0.289 1.00 0.00 C ATOM 655 OH TYR A 46 3.567 3.163 -1.055 1.00 0.00 O ATOM 0 H TYR A 46 7.622 -1.831 3.885 1.00 0.00 H new ATOM 0 HA TYR A 46 8.015 -0.745 1.283 1.00 0.00 H new ATOM 0 HB2 TYR A 46 5.857 -1.740 1.752 1.00 0.00 H new ATOM 0 HB3 TYR A 46 5.608 -0.713 3.151 1.00 0.00 H new ATOM 0 HD1 TYR A 46 5.719 -0.738 -0.563 1.00 0.00 H new ATOM 0 HD2 TYR A 46 4.828 1.556 2.902 1.00 0.00 H new ATOM 0 HE1 TYR A 46 4.634 0.997 -1.954 1.00 0.00 H new ATOM 0 HE2 TYR A 46 3.763 3.244 1.511 1.00 0.00 H new ATOM 0 HH TYR A 46 2.800 3.544 -0.579 1.00 0.00 H new ATOM 665 N ILE A 47 8.743 1.494 1.676 1.00 0.00 N ATOM 666 CA ILE A 47 9.027 2.906 1.636 1.00 0.00 C ATOM 667 C ILE A 47 8.085 3.497 0.576 1.00 0.00 C ATOM 668 O ILE A 47 7.868 2.876 -0.461 1.00 0.00 O ATOM 669 CB ILE A 47 10.512 3.162 1.236 1.00 0.00 C ATOM 670 CG1 ILE A 47 11.485 2.464 2.203 1.00 0.00 C ATOM 671 CG2 ILE A 47 10.800 4.646 1.234 1.00 0.00 C ATOM 672 CD1 ILE A 47 11.397 2.976 3.635 1.00 0.00 C ATOM 0 H ILE A 47 9.253 0.950 0.980 1.00 0.00 H new ATOM 0 HA ILE A 47 8.876 3.365 2.613 1.00 0.00 H new ATOM 0 HB ILE A 47 10.659 2.751 0.237 1.00 0.00 H new ATOM 0 HG12 ILE A 47 11.284 1.393 2.196 1.00 0.00 H new ATOM 0 HG13 ILE A 47 12.504 2.599 1.840 1.00 0.00 H new ATOM 0 HG21 ILE A 47 11.840 4.814 0.953 1.00 0.00 H new ATOM 0 HG22 ILE A 47 10.146 5.143 0.518 1.00 0.00 H new ATOM 0 HG23 ILE A 47 10.623 5.052 2.230 1.00 0.00 H new ATOM 0 HD11 ILE A 47 12.111 2.438 4.258 1.00 0.00 H new ATOM 0 HD12 ILE A 47 11.628 4.041 3.655 1.00 0.00 H new ATOM 0 HD13 ILE A 47 10.389 2.816 4.017 1.00 0.00 H new ATOM 684 N CYS A 48 7.499 4.667 0.823 1.00 0.00 N ATOM 685 CA CYS A 48 6.571 5.204 -0.143 1.00 0.00 C ATOM 686 C CYS A 48 7.274 6.272 -0.951 1.00 0.00 C ATOM 687 O CYS A 48 8.395 6.641 -0.631 1.00 0.00 O ATOM 688 CB CYS A 48 5.347 5.832 0.532 1.00 0.00 C ATOM 689 SG CYS A 48 5.629 7.477 1.264 1.00 0.00 S ATOM 0 H CYS A 48 7.649 5.237 1.656 1.00 0.00 H new ATOM 0 HA CYS A 48 6.231 4.385 -0.777 1.00 0.00 H new ATOM 0 HB2 CYS A 48 4.546 5.911 -0.203 1.00 0.00 H new ATOM 0 HB3 CYS A 48 4.997 5.158 1.314 1.00 0.00 H new ATOM 0 HG CYS A 48 6.438 7.369 2.276 1.00 0.00 H new ATOM 694 N ILE A 49 6.612 6.773 -1.958 1.00 0.00 N ATOM 695 CA ILE A 49 7.138 7.821 -2.805 1.00 0.00 C ATOM 696 C ILE A 49 7.517 9.093 -1.993 1.00 0.00 C ATOM 697 O ILE A 49 8.537 9.714 -2.253 1.00 0.00 O ATOM 698 CB ILE A 49 6.157 8.155 -3.959 1.00 0.00 C ATOM 699 CG1 ILE A 49 6.766 9.213 -4.862 1.00 0.00 C ATOM 700 CG2 ILE A 49 4.782 8.581 -3.438 1.00 0.00 C ATOM 701 CD1 ILE A 49 5.973 9.479 -6.112 1.00 0.00 C ATOM 0 H ILE A 49 5.677 6.463 -2.221 1.00 0.00 H new ATOM 0 HA ILE A 49 8.059 7.444 -3.250 1.00 0.00 H new ATOM 0 HB ILE A 49 5.996 7.249 -4.543 1.00 0.00 H new ATOM 0 HG12 ILE A 49 6.864 10.142 -4.301 1.00 0.00 H new ATOM 0 HG13 ILE A 49 7.773 8.902 -5.142 1.00 0.00 H new ATOM 0 HG21 ILE A 49 4.127 8.805 -4.280 1.00 0.00 H new ATOM 0 HG22 ILE A 49 4.350 7.773 -2.848 1.00 0.00 H new ATOM 0 HG23 ILE A 49 4.888 9.469 -2.814 1.00 0.00 H new ATOM 0 HD11 ILE A 49 6.473 10.246 -6.704 1.00 0.00 H new ATOM 0 HD12 ILE A 49 5.897 8.562 -6.697 1.00 0.00 H new ATOM 0 HD13 ILE A 49 4.974 9.822 -5.843 1.00 0.00 H new ATOM 713 N ASN A 50 6.720 9.420 -0.980 1.00 0.00 N ATOM 714 CA ASN A 50 6.974 10.580 -0.125 1.00 0.00 C ATOM 715 C ASN A 50 8.120 10.289 0.849 1.00 0.00 C ATOM 716 O ASN A 50 8.842 11.180 1.249 1.00 0.00 O ATOM 717 CB ASN A 50 5.702 10.993 0.641 1.00 0.00 C ATOM 718 CG ASN A 50 4.579 11.463 -0.270 1.00 0.00 C ATOM 719 OD1 ASN A 50 3.765 10.665 -0.739 1.00 0.00 O ATOM 720 ND2 ASN A 50 4.515 12.752 -0.521 1.00 0.00 N ATOM 0 H ASN A 50 5.884 8.893 -0.728 1.00 0.00 H new ATOM 0 HA ASN A 50 7.266 11.413 -0.764 1.00 0.00 H new ATOM 0 HB2 ASN A 50 5.351 10.147 1.232 1.00 0.00 H new ATOM 0 HB3 ASN A 50 5.950 11.790 1.341 1.00 0.00 H new ATOM 0 HD21 ASN A 50 3.775 13.119 -1.120 1.00 0.00 H new ATOM 0 HD22 ASN A 50 5.205 13.385 -0.117 1.00 0.00 H new ATOM 727 N CYS A 51 8.273 9.021 1.223 1.00 0.00 N ATOM 728 CA CYS A 51 9.384 8.606 2.085 1.00 0.00 C ATOM 729 C CYS A 51 10.688 8.501 1.275 1.00 0.00 C ATOM 730 O CYS A 51 11.778 8.679 1.800 1.00 0.00 O ATOM 731 CB CYS A 51 9.115 7.242 2.782 1.00 0.00 C ATOM 732 SG CYS A 51 7.967 7.218 4.194 1.00 0.00 S ATOM 0 H CYS A 51 7.647 8.265 0.946 1.00 0.00 H new ATOM 0 HA CYS A 51 9.480 9.371 2.855 1.00 0.00 H new ATOM 0 HB2 CYS A 51 8.734 6.552 2.030 1.00 0.00 H new ATOM 0 HB3 CYS A 51 10.072 6.846 3.122 1.00 0.00 H new ATOM 0 HG CYS A 51 7.030 8.100 4.007 1.00 0.00 H new ATOM 737 N ALA A 52 10.552 8.232 -0.001 1.00 0.00 N ATOM 738 CA ALA A 52 11.705 8.027 -0.884 1.00 0.00 C ATOM 739 C ALA A 52 12.248 9.357 -1.418 1.00 0.00 C ATOM 740 CB ALA A 52 11.312 7.099 -2.036 1.00 0.00 C ATOM 0 H ALA A 52 9.649 8.147 -0.468 1.00 0.00 H new ATOM 0 HA ALA A 52 12.503 7.562 -0.306 1.00 0.00 H new ATOM 0 HB1 ALA A 52 12.170 6.948 -2.691 1.00 0.00 H new ATOM 0 HB2 ALA A 52 10.988 6.138 -1.635 1.00 0.00 H new ATOM 0 HB3 ALA A 52 10.497 7.549 -2.604 1.00 0.00 H new