USER MOD reduce.3.24.130724 H: found=0, std=0, add=486, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 488 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 6 GLN : amide:sc= 0.759 K(o=1.4,f=0.49) USER MOD Set 1.2: A 72 SER OG : rot 167:sc= 0.636 USER MOD Set 2.1: A 41 SER OG : rot -69:sc= -0.52! USER MOD Set 2.2: A 52 THR OG1 : rot 180:sc= 0.847 USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=-0.17) USER MOD Single : A 7 LYS NZ :NH3+ -165:sc= -0.0563 (180deg=-0.273) USER MOD Single : A 8 GLN : amide:sc= 0 K(o=0,f=-0.59) USER MOD Single : A 12 SER OG : rot -170:sc= 0 USER MOD Single : A 13 ASN : amide:sc= -0.0409 K(o=-0.041,f=-2.2) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 ASN : amide:sc= -0.0756 K(o=-0.076,f=-2.1!) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 GLN : amide:sc= -0.989 K(o=-0.99,f=0) USER MOD Single : A 58 GLN : amide:sc= 0 K(o=0,f=-0.51) USER MOD Single : A 59 GLN : amide:sc= 0.514 K(o=0.51,f=-4.2!) USER MOD Single : A 60 TYR OH : rot 180:sc= -2.66! USER MOD Single : A 61 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 64 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 GLN : amide:sc=-0.00856 K(o=-0.0086,f=-1) USER MOD Single : A 70 THR OG1 : rot 180:sc= 0 USER MOD Single : A 73 TYR OH : rot 180:sc= 0 USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 76 THR OG1 : rot 180:sc= 0.00314 USER MOD Single : A 83 SER OG : rot 61:sc= 1.23 USER MOD ----------------------------------------------------------------- ATOM 63 N GLN A 5 3.881 -12.522 -4.351 1.00 0.00 N ATOM 64 CA GLN A 5 4.953 -11.599 -4.679 1.00 0.00 C ATOM 65 C GLN A 5 5.111 -10.579 -3.567 1.00 0.00 C ATOM 66 O GLN A 5 4.160 -9.878 -3.215 1.00 0.00 O ATOM 67 CB GLN A 5 4.684 -10.899 -6.013 1.00 0.00 C ATOM 68 CG GLN A 5 4.506 -11.865 -7.170 1.00 0.00 C ATOM 69 CD GLN A 5 4.441 -11.170 -8.515 1.00 0.00 C ATOM 70 OE1 GLN A 5 3.998 -10.026 -8.627 1.00 0.00 O ATOM 71 NE2 GLN A 5 4.875 -11.868 -9.552 1.00 0.00 N ATOM 0 HA GLN A 5 5.880 -12.164 -4.779 1.00 0.00 H new ATOM 0 HB2 GLN A 5 3.788 -10.285 -5.920 1.00 0.00 H new ATOM 0 HB3 GLN A 5 5.511 -10.224 -6.235 1.00 0.00 H new ATOM 0 HG2 GLN A 5 5.333 -12.576 -7.174 1.00 0.00 H new ATOM 0 HG3 GLN A 5 3.592 -12.440 -7.019 1.00 0.00 H new ATOM 0 HE21 GLN A 5 5.235 -12.813 -9.416 1.00 0.00 H new ATOM 0 HE22 GLN A 5 4.850 -11.461 -10.487 1.00 0.00 H new ATOM 80 N GLN A 6 6.305 -10.515 -3.005 1.00 0.00 N ATOM 81 CA GLN A 6 6.576 -9.629 -1.889 1.00 0.00 C ATOM 82 C GLN A 6 7.800 -8.768 -2.153 1.00 0.00 C ATOM 83 O GLN A 6 8.871 -9.273 -2.495 1.00 0.00 O ATOM 84 CB GLN A 6 6.784 -10.426 -0.601 1.00 0.00 C ATOM 85 CG GLN A 6 5.529 -11.113 -0.088 1.00 0.00 C ATOM 86 CD GLN A 6 5.757 -11.818 1.235 1.00 0.00 C ATOM 87 OE1 GLN A 6 6.856 -12.291 1.518 1.00 0.00 O ATOM 88 NE2 GLN A 6 4.727 -11.874 2.065 1.00 0.00 N ATOM 0 H GLN A 6 7.106 -11.070 -3.306 1.00 0.00 H new ATOM 0 HA GLN A 6 5.709 -8.979 -1.773 1.00 0.00 H new ATOM 0 HB2 GLN A 6 7.553 -11.179 -0.772 1.00 0.00 H new ATOM 0 HB3 GLN A 6 7.160 -9.756 0.172 1.00 0.00 H new ATOM 0 HG2 GLN A 6 4.736 -10.375 0.029 1.00 0.00 H new ATOM 0 HG3 GLN A 6 5.185 -11.836 -0.828 1.00 0.00 H new ATOM 0 HE21 GLN A 6 3.831 -11.470 1.794 1.00 0.00 H new ATOM 0 HE22 GLN A 6 4.830 -12.321 2.976 1.00 0.00 H new ATOM 97 N LYS A 7 7.618 -7.469 -2.012 1.00 0.00 N ATOM 98 CA LYS A 7 8.719 -6.520 -2.045 1.00 0.00 C ATOM 99 C LYS A 7 8.528 -5.494 -0.950 1.00 0.00 C ATOM 100 O LYS A 7 7.395 -5.158 -0.606 1.00 0.00 O ATOM 101 CB LYS A 7 8.818 -5.801 -3.395 1.00 0.00 C ATOM 102 CG LYS A 7 9.428 -6.639 -4.502 1.00 0.00 C ATOM 103 CD LYS A 7 9.845 -5.772 -5.677 1.00 0.00 C ATOM 104 CE LYS A 7 10.524 -6.592 -6.763 1.00 0.00 C ATOM 105 NZ LYS A 7 11.769 -7.246 -6.281 1.00 0.00 N ATOM 0 H LYS A 7 6.703 -7.040 -1.871 1.00 0.00 H new ATOM 0 HA LYS A 7 9.643 -7.078 -1.894 1.00 0.00 H new ATOM 0 HB2 LYS A 7 7.820 -5.486 -3.701 1.00 0.00 H new ATOM 0 HB3 LYS A 7 9.413 -4.896 -3.269 1.00 0.00 H new ATOM 0 HG2 LYS A 7 10.294 -7.179 -4.119 1.00 0.00 H new ATOM 0 HG3 LYS A 7 8.708 -7.387 -4.835 1.00 0.00 H new ATOM 0 HD2 LYS A 7 8.969 -5.273 -6.091 1.00 0.00 H new ATOM 0 HD3 LYS A 7 10.523 -4.991 -5.332 1.00 0.00 H new ATOM 0 HE2 LYS A 7 9.833 -7.353 -7.126 1.00 0.00 H new ATOM 0 HE3 LYS A 7 10.760 -5.946 -7.609 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 12.325 -7.576 -7.095 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 12.330 -6.563 -5.732 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 11.524 -8.057 -5.678 1.00 0.00 H new ATOM 119 N GLN A 8 9.621 -5.016 -0.387 1.00 0.00 N ATOM 120 CA GLN A 8 9.550 -3.952 0.594 1.00 0.00 C ATOM 121 C GLN A 8 9.394 -2.616 -0.117 1.00 0.00 C ATOM 122 O GLN A 8 10.217 -2.248 -0.954 1.00 0.00 O ATOM 123 CB GLN A 8 10.790 -3.946 1.486 1.00 0.00 C ATOM 124 CG GLN A 8 10.997 -5.252 2.236 1.00 0.00 C ATOM 125 CD GLN A 8 12.206 -5.224 3.149 1.00 0.00 C ATOM 126 OE1 GLN A 8 13.176 -4.507 2.896 1.00 0.00 O ATOM 127 NE2 GLN A 8 12.161 -6.011 4.213 1.00 0.00 N ATOM 0 H GLN A 8 10.564 -5.346 -0.591 1.00 0.00 H new ATOM 0 HA GLN A 8 8.684 -4.121 1.234 1.00 0.00 H new ATOM 0 HB2 GLN A 8 11.669 -3.743 0.874 1.00 0.00 H new ATOM 0 HB3 GLN A 8 10.708 -3.131 2.205 1.00 0.00 H new ATOM 0 HG2 GLN A 8 10.107 -5.471 2.827 1.00 0.00 H new ATOM 0 HG3 GLN A 8 11.110 -6.064 1.517 1.00 0.00 H new ATOM 0 HE21 GLN A 8 11.338 -6.589 4.385 1.00 0.00 H new ATOM 0 HE22 GLN A 8 12.949 -6.039 4.860 1.00 0.00 H new ATOM 136 N VAL A 9 8.325 -1.912 0.195 1.00 0.00 N ATOM 137 CA VAL A 9 8.023 -0.647 -0.452 1.00 0.00 C ATOM 138 C VAL A 9 7.844 0.457 0.578 1.00 0.00 C ATOM 139 O VAL A 9 7.698 0.190 1.772 1.00 0.00 O ATOM 140 CB VAL A 9 6.749 -0.742 -1.319 1.00 0.00 C ATOM 141 CG1 VAL A 9 6.988 -1.623 -2.537 1.00 0.00 C ATOM 142 CG2 VAL A 9 5.581 -1.268 -0.495 1.00 0.00 C ATOM 0 H VAL A 9 7.644 -2.196 0.899 1.00 0.00 H new ATOM 0 HA VAL A 9 8.868 -0.410 -1.098 1.00 0.00 H new ATOM 0 HB VAL A 9 6.499 0.259 -1.670 1.00 0.00 H new ATOM 0 HG11 VAL A 9 6.077 -1.675 -3.133 1.00 0.00 H new ATOM 0 HG12 VAL A 9 7.792 -1.200 -3.140 1.00 0.00 H new ATOM 0 HG13 VAL A 9 7.267 -2.625 -2.212 1.00 0.00 H new ATOM 0 HG21 VAL A 9 4.691 -1.328 -1.122 1.00 0.00 H new ATOM 0 HG22 VAL A 9 5.823 -2.259 -0.112 1.00 0.00 H new ATOM 0 HG23 VAL A 9 5.391 -0.593 0.340 1.00 0.00 H new ATOM 152 N VAL A 10 7.876 1.693 0.112 1.00 0.00 N ATOM 153 CA VAL A 10 7.668 2.836 0.985 1.00 0.00 C ATOM 154 C VAL A 10 6.254 3.377 0.827 1.00 0.00 C ATOM 155 O VAL A 10 5.827 3.695 -0.282 1.00 0.00 O ATOM 156 CB VAL A 10 8.663 3.975 0.680 1.00 0.00 C ATOM 157 CG1 VAL A 10 8.536 5.094 1.705 1.00 0.00 C ATOM 158 CG2 VAL A 10 10.091 3.455 0.631 1.00 0.00 C ATOM 0 H VAL A 10 8.044 1.931 -0.865 1.00 0.00 H new ATOM 0 HA VAL A 10 7.827 2.489 2.006 1.00 0.00 H new ATOM 0 HB VAL A 10 8.416 4.379 -0.302 1.00 0.00 H new ATOM 0 HG11 VAL A 10 9.247 5.886 1.469 1.00 0.00 H new ATOM 0 HG12 VAL A 10 7.523 5.497 1.680 1.00 0.00 H new ATOM 0 HG13 VAL A 10 8.746 4.702 2.700 1.00 0.00 H new ATOM 0 HG21 VAL A 10 10.771 4.279 0.414 1.00 0.00 H new ATOM 0 HG22 VAL A 10 10.351 3.014 1.593 1.00 0.00 H new ATOM 0 HG23 VAL A 10 10.176 2.699 -0.150 1.00 0.00 H new ATOM 168 N VAL A 11 5.521 3.450 1.932 1.00 0.00 N ATOM 169 CA VAL A 11 4.234 4.133 1.940 1.00 0.00 C ATOM 170 C VAL A 11 4.483 5.637 1.950 1.00 0.00 C ATOM 171 O VAL A 11 4.546 6.259 3.008 1.00 0.00 O ATOM 172 CB VAL A 11 3.378 3.740 3.166 1.00 0.00 C ATOM 173 CG1 VAL A 11 1.960 4.275 3.029 1.00 0.00 C ATOM 174 CG2 VAL A 11 3.366 2.231 3.355 1.00 0.00 C ATOM 0 H VAL A 11 5.794 3.047 2.828 1.00 0.00 H new ATOM 0 HA VAL A 11 3.681 3.837 1.049 1.00 0.00 H new ATOM 0 HB VAL A 11 3.828 4.191 4.051 1.00 0.00 H new ATOM 0 HG11 VAL A 11 1.376 3.986 3.903 1.00 0.00 H new ATOM 0 HG12 VAL A 11 1.987 5.362 2.954 1.00 0.00 H new ATOM 0 HG13 VAL A 11 1.500 3.860 2.132 1.00 0.00 H new ATOM 0 HG21 VAL A 11 2.758 1.978 4.223 1.00 0.00 H new ATOM 0 HG22 VAL A 11 2.947 1.756 2.468 1.00 0.00 H new ATOM 0 HG23 VAL A 11 4.385 1.876 3.510 1.00 0.00 H new ATOM 184 N SER A 12 4.674 6.202 0.770 1.00 0.00 N ATOM 185 CA SER A 12 5.145 7.573 0.647 1.00 0.00 C ATOM 186 C SER A 12 4.044 8.595 0.915 1.00 0.00 C ATOM 187 O SER A 12 4.214 9.492 1.742 1.00 0.00 O ATOM 188 CB SER A 12 5.740 7.793 -0.743 1.00 0.00 C ATOM 189 OG SER A 12 6.720 6.811 -1.035 1.00 0.00 O ATOM 0 H SER A 12 4.510 5.731 -0.120 1.00 0.00 H new ATOM 0 HA SER A 12 5.912 7.723 1.407 1.00 0.00 H new ATOM 0 HB2 SER A 12 4.949 7.757 -1.492 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.186 8.786 -0.799 1.00 0.00 H new ATOM 0 HG SER A 12 7.197 7.059 -1.854 1.00 0.00 H new ATOM 195 N ASN A 13 2.917 8.455 0.232 1.00 0.00 N ATOM 196 CA ASN A 13 1.887 9.481 0.284 1.00 0.00 C ATOM 197 C ASN A 13 0.492 8.878 0.138 1.00 0.00 C ATOM 198 O ASN A 13 0.329 7.777 -0.395 1.00 0.00 O ATOM 199 CB ASN A 13 2.134 10.512 -0.824 1.00 0.00 C ATOM 200 CG ASN A 13 1.218 11.719 -0.728 1.00 0.00 C ATOM 201 OD1 ASN A 13 0.818 12.129 0.364 1.00 0.00 O ATOM 202 ND2 ASN A 13 0.877 12.294 -1.870 1.00 0.00 N ATOM 0 H ASN A 13 2.695 7.652 -0.357 1.00 0.00 H new ATOM 0 HA ASN A 13 1.938 9.969 1.257 1.00 0.00 H new ATOM 0 HB2 ASN A 13 3.171 10.845 -0.778 1.00 0.00 H new ATOM 0 HB3 ASN A 13 1.996 10.034 -1.794 1.00 0.00 H new ATOM 0 HD21 ASN A 13 0.262 13.107 -1.868 1.00 0.00 H new ATOM 0 HD22 ASN A 13 1.230 11.924 -2.753 1.00 0.00 H new ATOM 209 N LYS A 14 -0.500 9.609 0.630 1.00 0.00 N ATOM 210 CA LYS A 14 -1.898 9.224 0.500 1.00 0.00 C ATOM 211 C LYS A 14 -2.492 9.876 -0.740 1.00 0.00 C ATOM 212 O LYS A 14 -2.087 10.973 -1.127 1.00 0.00 O ATOM 213 CB LYS A 14 -2.681 9.650 1.745 1.00 0.00 C ATOM 214 CG LYS A 14 -2.523 11.126 2.085 1.00 0.00 C ATOM 215 CD LYS A 14 -3.318 11.507 3.321 1.00 0.00 C ATOM 216 CE LYS A 14 -3.033 12.937 3.748 1.00 0.00 C ATOM 217 NZ LYS A 14 -3.781 13.309 4.978 1.00 0.00 N ATOM 0 H LYS A 14 -0.357 10.486 1.131 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.963 8.140 0.402 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.738 9.431 1.593 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.351 9.052 2.595 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.469 11.351 2.247 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -2.852 11.731 1.240 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.383 11.392 3.120 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.072 10.827 4.137 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.964 13.057 3.923 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.302 13.617 2.940 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.559 14.292 5.236 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.802 13.219 4.804 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.506 12.676 5.756 1.00 0.00 H new ATOM 231 N ARG A 15 -3.446 9.208 -1.362 1.00 0.00 N ATOM 232 CA ARG A 15 -4.018 9.688 -2.612 1.00 0.00 C ATOM 233 C ARG A 15 -5.538 9.599 -2.583 1.00 0.00 C ATOM 234 O ARG A 15 -6.115 8.978 -1.689 1.00 0.00 O ATOM 235 CB ARG A 15 -3.466 8.866 -3.776 1.00 0.00 C ATOM 236 CG ARG A 15 -1.959 8.988 -3.948 1.00 0.00 C ATOM 237 CD ARG A 15 -1.588 10.008 -5.006 1.00 0.00 C ATOM 238 NE ARG A 15 -1.956 9.548 -6.340 1.00 0.00 N ATOM 239 CZ ARG A 15 -1.178 9.666 -7.414 1.00 0.00 C ATOM 240 NH1 ARG A 15 0.006 10.256 -7.320 1.00 0.00 N ATOM 241 NH2 ARG A 15 -1.594 9.189 -8.579 1.00 0.00 N ATOM 0 H ARG A 15 -3.843 8.331 -1.024 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.742 10.734 -2.743 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -3.722 7.818 -3.623 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.955 9.182 -4.697 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -1.508 9.272 -2.997 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -1.546 8.017 -4.220 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -2.089 10.953 -4.794 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -0.516 10.200 -4.968 1.00 0.00 H new ATOM 0 HE ARG A 15 -2.868 9.107 -6.458 1.00 0.00 H new ATOM 0 HH11 ARG A 15 0.324 10.622 -6.422 1.00 0.00 H new ATOM 0 HH12 ARG A 15 0.599 10.344 -8.145 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -2.505 8.735 -8.648 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -1.003 9.276 -9.406 1.00 0.00 H new ATOM 255 N GLU A 16 -6.179 10.238 -3.554 1.00 0.00 N ATOM 256 CA GLU A 16 -7.630 10.193 -3.675 1.00 0.00 C ATOM 257 C GLU A 16 -8.063 10.240 -5.139 1.00 0.00 C ATOM 258 O GLU A 16 -7.986 11.287 -5.785 1.00 0.00 O ATOM 259 CB GLU A 16 -8.274 11.360 -2.922 1.00 0.00 C ATOM 260 CG GLU A 16 -9.794 11.361 -3.004 1.00 0.00 C ATOM 261 CD GLU A 16 -10.406 12.658 -2.524 1.00 0.00 C ATOM 262 OE1 GLU A 16 -10.546 13.592 -3.348 1.00 0.00 O ATOM 263 OE2 GLU A 16 -10.751 12.753 -1.331 1.00 0.00 O ATOM 0 H GLU A 16 -5.714 10.795 -4.271 1.00 0.00 H new ATOM 0 HA GLU A 16 -7.963 9.252 -3.237 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -7.973 11.319 -1.875 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -7.894 12.298 -3.326 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -10.098 11.181 -4.035 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -10.186 10.537 -2.408 1.00 0.00 H new ATOM 270 N LYS A 17 -8.486 9.103 -5.663 1.00 0.00 N ATOM 271 CA LYS A 17 -9.125 9.052 -6.970 1.00 0.00 C ATOM 272 C LYS A 17 -10.585 8.643 -6.815 1.00 0.00 C ATOM 273 O LYS A 17 -10.894 7.457 -6.680 1.00 0.00 O ATOM 274 CB LYS A 17 -8.409 8.069 -7.903 1.00 0.00 C ATOM 275 CG LYS A 17 -7.031 8.526 -8.352 1.00 0.00 C ATOM 276 CD LYS A 17 -7.102 9.717 -9.293 1.00 0.00 C ATOM 277 CE LYS A 17 -5.714 10.136 -9.749 1.00 0.00 C ATOM 278 NZ LYS A 17 -5.755 11.234 -10.751 1.00 0.00 N ATOM 0 H LYS A 17 -8.399 8.197 -5.202 1.00 0.00 H new ATOM 0 HA LYS A 17 -9.066 10.046 -7.414 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -8.314 7.109 -7.396 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -9.030 7.904 -8.784 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -6.435 8.790 -7.479 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -6.520 7.701 -8.849 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -7.712 9.464 -10.160 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -7.591 10.552 -8.792 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -5.132 10.457 -8.885 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -5.200 9.276 -10.177 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -4.785 11.485 -11.031 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -6.287 10.921 -11.588 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -6.221 12.066 -10.336 1.00 0.00 H new ATOM 580 N ARG A 37 -13.141 6.169 0.429 1.00 0.00 N ATOM 581 CA ARG A 37 -12.103 5.169 0.294 1.00 0.00 C ATOM 582 C ARG A 37 -10.805 5.835 -0.133 1.00 0.00 C ATOM 583 O ARG A 37 -10.674 6.288 -1.272 1.00 0.00 O ATOM 584 CB ARG A 37 -12.525 4.104 -0.715 1.00 0.00 C ATOM 585 CG ARG A 37 -13.677 3.244 -0.227 1.00 0.00 C ATOM 586 CD ARG A 37 -14.253 2.392 -1.343 1.00 0.00 C ATOM 587 NE ARG A 37 -15.245 1.446 -0.842 1.00 0.00 N ATOM 588 CZ ARG A 37 -16.561 1.652 -0.878 1.00 0.00 C ATOM 589 NH1 ARG A 37 -17.047 2.789 -1.367 1.00 0.00 N ATOM 590 NH2 ARG A 37 -17.385 0.722 -0.417 1.00 0.00 N ATOM 0 HA ARG A 37 -11.945 4.680 1.255 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -12.812 4.589 -1.648 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -11.671 3.464 -0.938 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -13.333 2.600 0.582 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -14.459 3.882 0.184 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -14.711 3.036 -2.094 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -13.449 1.848 -1.838 1.00 0.00 H new ATOM 0 HE ARG A 37 -14.910 0.571 -0.439 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -16.412 3.507 -1.716 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -18.055 2.943 -1.393 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -17.011 -0.147 -0.036 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -18.393 0.876 -0.443 1.00 0.00 H new ATOM 604 N TYR A 38 -9.866 5.914 0.800 1.00 0.00 N ATOM 605 CA TYR A 38 -8.586 6.568 0.558 1.00 0.00 C ATOM 606 C TYR A 38 -7.712 5.712 -0.348 1.00 0.00 C ATOM 607 O TYR A 38 -8.080 4.600 -0.713 1.00 0.00 O ATOM 608 CB TYR A 38 -7.845 6.809 1.880 1.00 0.00 C ATOM 609 CG TYR A 38 -8.637 7.567 2.924 1.00 0.00 C ATOM 610 CD1 TYR A 38 -8.599 8.956 2.982 1.00 0.00 C ATOM 611 CD2 TYR A 38 -9.403 6.891 3.867 1.00 0.00 C ATOM 612 CE1 TYR A 38 -9.307 9.649 3.947 1.00 0.00 C ATOM 613 CE2 TYR A 38 -10.109 7.578 4.837 1.00 0.00 C ATOM 614 CZ TYR A 38 -10.058 8.956 4.873 1.00 0.00 C ATOM 615 OH TYR A 38 -10.749 9.641 5.848 1.00 0.00 O ATOM 0 H TYR A 38 -9.968 5.530 1.739 1.00 0.00 H new ATOM 0 HA TYR A 38 -8.786 7.524 0.074 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -7.551 5.845 2.296 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -6.927 7.359 1.671 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -8.007 9.502 2.262 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -9.447 5.812 3.841 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -9.272 10.728 3.975 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -10.698 7.038 5.564 1.00 0.00 H new ATOM 0 HH TYR A 38 -11.228 9.004 6.418 1.00 0.00 H new ATOM 625 N GLU A 39 -6.555 6.234 -0.702 1.00 0.00 N ATOM 626 CA GLU A 39 -5.572 5.486 -1.462 1.00 0.00 C ATOM 627 C GLU A 39 -4.205 5.638 -0.818 1.00 0.00 C ATOM 628 O GLU A 39 -3.903 6.675 -0.223 1.00 0.00 O ATOM 629 CB GLU A 39 -5.496 5.964 -2.913 1.00 0.00 C ATOM 630 CG GLU A 39 -6.767 5.759 -3.717 1.00 0.00 C ATOM 631 CD GLU A 39 -6.581 6.157 -5.165 1.00 0.00 C ATOM 632 OE1 GLU A 39 -6.292 7.340 -5.422 1.00 0.00 O ATOM 633 OE2 GLU A 39 -6.700 5.284 -6.050 1.00 0.00 O ATOM 0 H GLU A 39 -6.269 7.186 -0.472 1.00 0.00 H new ATOM 0 HA GLU A 39 -5.878 4.440 -1.461 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -5.246 7.025 -2.919 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -4.679 5.441 -3.411 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -7.068 4.713 -3.663 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -7.574 6.346 -3.279 1.00 0.00 H new ATOM 640 N ALA A 40 -3.392 4.608 -0.929 1.00 0.00 N ATOM 641 CA ALA A 40 -2.036 4.650 -0.422 1.00 0.00 C ATOM 642 C ALA A 40 -1.066 4.298 -1.533 1.00 0.00 C ATOM 643 O ALA A 40 -1.236 3.285 -2.218 1.00 0.00 O ATOM 644 CB ALA A 40 -1.872 3.700 0.757 1.00 0.00 C ATOM 0 H ALA A 40 -3.649 3.725 -1.369 1.00 0.00 H new ATOM 0 HA ALA A 40 -1.821 5.659 -0.070 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -0.846 3.747 1.122 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -2.555 3.990 1.555 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -2.097 2.682 0.438 1.00 0.00 H new ATOM 650 N SER A 41 -0.065 5.138 -1.726 1.00 0.00 N ATOM 651 CA SER A 41 0.927 4.900 -2.758 1.00 0.00 C ATOM 652 C SER A 41 2.131 4.176 -2.177 1.00 0.00 C ATOM 653 O SER A 41 2.784 4.663 -1.249 1.00 0.00 O ATOM 654 CB SER A 41 1.370 6.217 -3.399 1.00 0.00 C ATOM 655 OG SER A 41 0.275 6.888 -3.997 1.00 0.00 O ATOM 0 H SER A 41 0.082 5.989 -1.183 1.00 0.00 H new ATOM 0 HA SER A 41 0.473 4.275 -3.527 1.00 0.00 H new ATOM 0 HB2 SER A 41 1.824 6.858 -2.643 1.00 0.00 H new ATOM 0 HB3 SER A 41 2.134 6.020 -4.151 1.00 0.00 H new ATOM 0 HG SER A 41 -0.027 6.386 -4.783 1.00 0.00 H new ATOM 661 N PHE A 42 2.412 3.010 -2.730 1.00 0.00 N ATOM 662 CA PHE A 42 3.558 2.223 -2.320 1.00 0.00 C ATOM 663 C PHE A 42 4.659 2.381 -3.351 1.00 0.00 C ATOM 664 O PHE A 42 4.499 2.005 -4.515 1.00 0.00 O ATOM 665 CB PHE A 42 3.169 0.751 -2.177 1.00 0.00 C ATOM 666 CG PHE A 42 2.066 0.508 -1.181 1.00 0.00 C ATOM 667 CD1 PHE A 42 2.332 0.508 0.177 1.00 0.00 C ATOM 668 CD2 PHE A 42 0.766 0.286 -1.607 1.00 0.00 C ATOM 669 CE1 PHE A 42 1.321 0.289 1.095 1.00 0.00 C ATOM 670 CE2 PHE A 42 -0.248 0.067 -0.693 1.00 0.00 C ATOM 671 CZ PHE A 42 0.030 0.069 0.659 1.00 0.00 C ATOM 0 H PHE A 42 1.855 2.585 -3.471 1.00 0.00 H new ATOM 0 HA PHE A 42 3.914 2.574 -1.351 1.00 0.00 H new ATOM 0 HB2 PHE A 42 2.858 0.371 -3.150 1.00 0.00 H new ATOM 0 HB3 PHE A 42 4.048 0.180 -1.878 1.00 0.00 H new ATOM 0 HD1 PHE A 42 3.340 0.681 0.524 1.00 0.00 H new ATOM 0 HD2 PHE A 42 0.543 0.284 -2.664 1.00 0.00 H new ATOM 0 HE1 PHE A 42 1.542 0.290 2.152 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -1.257 -0.106 -1.037 1.00 0.00 H new ATOM 0 HZ PHE A 42 -0.761 -0.101 1.374 1.00 0.00 H new ATOM 681 N LYS A 43 5.773 2.947 -2.926 1.00 0.00 N ATOM 682 CA LYS A 43 6.833 3.321 -3.842 1.00 0.00 C ATOM 683 C LYS A 43 7.886 2.228 -3.937 1.00 0.00 C ATOM 684 O LYS A 43 8.497 1.854 -2.934 1.00 0.00 O ATOM 685 CB LYS A 43 7.467 4.637 -3.389 1.00 0.00 C ATOM 686 CG LYS A 43 8.504 5.187 -4.352 1.00 0.00 C ATOM 687 CD LYS A 43 8.956 6.578 -3.941 1.00 0.00 C ATOM 688 CE LYS A 43 9.939 7.164 -4.941 1.00 0.00 C ATOM 689 NZ LYS A 43 10.347 8.543 -4.571 1.00 0.00 N ATOM 0 H LYS A 43 5.967 3.158 -1.947 1.00 0.00 H new ATOM 0 HA LYS A 43 6.402 3.454 -4.834 1.00 0.00 H new ATOM 0 HB2 LYS A 43 6.681 5.380 -3.255 1.00 0.00 H new ATOM 0 HB3 LYS A 43 7.934 4.487 -2.415 1.00 0.00 H new ATOM 0 HG2 LYS A 43 9.364 4.518 -4.385 1.00 0.00 H new ATOM 0 HG3 LYS A 43 8.087 5.220 -5.359 1.00 0.00 H new ATOM 0 HD2 LYS A 43 8.089 7.233 -3.856 1.00 0.00 H new ATOM 0 HD3 LYS A 43 9.421 6.534 -2.956 1.00 0.00 H new ATOM 0 HE2 LYS A 43 10.822 6.527 -4.999 1.00 0.00 H new ATOM 0 HE3 LYS A 43 9.487 7.173 -5.933 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 11.018 8.908 -5.277 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 9.508 9.157 -4.541 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 10.802 8.531 -3.636 1.00 0.00 H new ATOM 703 N PRO A 44 8.086 1.692 -5.150 1.00 0.00 N ATOM 704 CA PRO A 44 9.106 0.679 -5.416 1.00 0.00 C ATOM 705 C PRO A 44 10.506 1.216 -5.156 1.00 0.00 C ATOM 706 O PRO A 44 10.831 2.339 -5.546 1.00 0.00 O ATOM 707 CB PRO A 44 8.929 0.355 -6.906 1.00 0.00 C ATOM 708 CG PRO A 44 7.570 0.855 -7.257 1.00 0.00 C ATOM 709 CD PRO A 44 7.326 2.034 -6.364 1.00 0.00 C ATOM 0 HA PRO A 44 8.994 -0.192 -4.771 1.00 0.00 H new ATOM 0 HB2 PRO A 44 9.695 0.842 -7.509 1.00 0.00 H new ATOM 0 HB3 PRO A 44 9.014 -0.716 -7.089 1.00 0.00 H new ATOM 0 HG2 PRO A 44 7.518 1.142 -8.307 1.00 0.00 H new ATOM 0 HG3 PRO A 44 6.817 0.083 -7.100 1.00 0.00 H new ATOM 0 HD2 PRO A 44 7.680 2.961 -6.814 1.00 0.00 H new ATOM 0 HD3 PRO A 44 6.265 2.167 -6.152 1.00 0.00 H new ATOM 717 N LEU A 45 11.330 0.411 -4.503 1.00 0.00 N ATOM 718 CA LEU A 45 12.672 0.829 -4.121 1.00 0.00 C ATOM 719 C LEU A 45 13.602 0.906 -5.326 1.00 0.00 C ATOM 720 O LEU A 45 14.573 1.660 -5.314 1.00 0.00 O ATOM 721 CB LEU A 45 13.249 -0.121 -3.069 1.00 0.00 C ATOM 722 CG LEU A 45 12.531 -0.097 -1.721 1.00 0.00 C ATOM 723 CD1 LEU A 45 13.113 -1.142 -0.786 1.00 0.00 C ATOM 724 CD2 LEU A 45 12.621 1.285 -1.095 1.00 0.00 C ATOM 0 H LEU A 45 11.092 -0.541 -4.225 1.00 0.00 H new ATOM 0 HA LEU A 45 12.595 1.829 -3.695 1.00 0.00 H new ATOM 0 HB2 LEU A 45 13.219 -1.137 -3.462 1.00 0.00 H new ATOM 0 HB3 LEU A 45 14.298 0.129 -2.910 1.00 0.00 H new ATOM 0 HG LEU A 45 11.480 -0.333 -1.888 1.00 0.00 H new ATOM 0 HD11 LEU A 45 12.588 -1.109 0.169 1.00 0.00 H new ATOM 0 HD12 LEU A 45 12.998 -2.131 -1.229 1.00 0.00 H new ATOM 0 HD13 LEU A 45 14.171 -0.937 -0.625 1.00 0.00 H new ATOM 0 HD21 LEU A 45 12.104 1.284 -0.135 1.00 0.00 H new ATOM 0 HD22 LEU A 45 13.668 1.548 -0.943 1.00 0.00 H new ATOM 0 HD23 LEU A 45 12.156 2.015 -1.757 1.00 0.00 H new ATOM 736 N ASN A 46 13.303 0.144 -6.370 1.00 0.00 N ATOM 737 CA ASN A 46 14.137 0.157 -7.570 1.00 0.00 C ATOM 738 C ASN A 46 13.597 1.149 -8.582 1.00 0.00 C ATOM 739 O ASN A 46 13.971 1.136 -9.757 1.00 0.00 O ATOM 740 CB ASN A 46 14.227 -1.234 -8.208 1.00 0.00 C ATOM 741 CG ASN A 46 14.952 -2.249 -7.346 1.00 0.00 C ATOM 742 OD1 ASN A 46 14.887 -2.212 -6.118 1.00 0.00 O ATOM 743 ND2 ASN A 46 15.651 -3.169 -7.989 1.00 0.00 N ATOM 0 H ASN A 46 12.500 -0.484 -6.413 1.00 0.00 H new ATOM 0 HA ASN A 46 15.139 0.460 -7.267 1.00 0.00 H new ATOM 0 HB2 ASN A 46 13.220 -1.597 -8.413 1.00 0.00 H new ATOM 0 HB3 ASN A 46 14.738 -1.153 -9.167 1.00 0.00 H new ATOM 0 HD21 ASN A 46 16.160 -3.881 -7.465 1.00 0.00 H new ATOM 0 HD22 ASN A 46 15.681 -3.167 -9.009 1.00 0.00 H new ATOM 750 N GLY A 47 12.737 2.026 -8.106 1.00 0.00 N ATOM 751 CA GLY A 47 12.102 3.004 -8.968 1.00 0.00 C ATOM 752 C GLY A 47 11.008 2.401 -9.828 1.00 0.00 C ATOM 753 O GLY A 47 10.966 1.188 -10.040 1.00 0.00 O ATOM 0 H GLY A 47 12.461 2.082 -7.126 1.00 0.00 H new ATOM 0 HA2 GLY A 47 11.680 3.802 -8.357 1.00 0.00 H new ATOM 0 HA3 GLY A 47 12.855 3.459 -9.611 1.00 0.00 H new ATOM 757 N GLY A 48 10.104 3.244 -10.299 1.00 0.00 N ATOM 758 CA GLY A 48 9.051 2.787 -11.176 1.00 0.00 C ATOM 759 C GLY A 48 7.797 3.607 -11.007 1.00 0.00 C ATOM 760 O GLY A 48 7.863 4.803 -10.721 1.00 0.00 O ATOM 0 H GLY A 48 10.082 4.242 -10.088 1.00 0.00 H new ATOM 0 HA2 GLY A 48 9.388 2.844 -12.211 1.00 0.00 H new ATOM 0 HA3 GLY A 48 8.833 1.739 -10.969 1.00 0.00 H new ATOM 764 N LEU A 49 6.655 2.973 -11.181 1.00 0.00 N ATOM 765 CA LEU A 49 5.385 3.622 -10.934 1.00 0.00 C ATOM 766 C LEU A 49 4.883 3.233 -9.552 1.00 0.00 C ATOM 767 O LEU A 49 4.728 2.047 -9.255 1.00 0.00 O ATOM 768 CB LEU A 49 4.361 3.231 -12.002 1.00 0.00 C ATOM 769 CG LEU A 49 2.991 3.902 -11.876 1.00 0.00 C ATOM 770 CD1 LEU A 49 3.115 5.411 -12.024 1.00 0.00 C ATOM 771 CD2 LEU A 49 2.032 3.347 -12.914 1.00 0.00 C ATOM 0 H LEU A 49 6.581 2.005 -11.494 1.00 0.00 H new ATOM 0 HA LEU A 49 5.522 4.702 -10.979 1.00 0.00 H new ATOM 0 HB2 LEU A 49 4.775 3.469 -12.982 1.00 0.00 H new ATOM 0 HB3 LEU A 49 4.222 2.150 -11.969 1.00 0.00 H new ATOM 0 HG LEU A 49 2.595 3.686 -10.884 1.00 0.00 H new ATOM 0 HD11 LEU A 49 2.130 5.868 -11.931 1.00 0.00 H new ATOM 0 HD12 LEU A 49 3.770 5.800 -11.245 1.00 0.00 H new ATOM 0 HD13 LEU A 49 3.534 5.647 -13.002 1.00 0.00 H new ATOM 0 HD21 LEU A 49 1.062 3.834 -12.811 1.00 0.00 H new ATOM 0 HD22 LEU A 49 2.428 3.534 -13.912 1.00 0.00 H new ATOM 0 HD23 LEU A 49 1.916 2.273 -12.765 1.00 0.00 H new ATOM 783 N GLU A 50 4.665 4.224 -8.704 1.00 0.00 N ATOM 784 CA GLU A 50 4.177 3.977 -7.355 1.00 0.00 C ATOM 785 C GLU A 50 2.834 3.264 -7.398 1.00 0.00 C ATOM 786 O GLU A 50 1.903 3.714 -8.073 1.00 0.00 O ATOM 787 CB GLU A 50 4.050 5.285 -6.566 1.00 0.00 C ATOM 788 CG GLU A 50 5.377 5.857 -6.086 1.00 0.00 C ATOM 789 CD GLU A 50 6.295 6.268 -7.218 1.00 0.00 C ATOM 790 OE1 GLU A 50 6.122 7.385 -7.750 1.00 0.00 O ATOM 791 OE2 GLU A 50 7.197 5.483 -7.572 1.00 0.00 O ATOM 0 H GLU A 50 4.818 5.208 -8.925 1.00 0.00 H new ATOM 0 HA GLU A 50 4.902 3.340 -6.849 1.00 0.00 H new ATOM 0 HB2 GLU A 50 3.553 6.026 -7.191 1.00 0.00 H new ATOM 0 HB3 GLU A 50 3.407 5.114 -5.702 1.00 0.00 H new ATOM 0 HG2 GLU A 50 5.184 6.722 -5.451 1.00 0.00 H new ATOM 0 HG3 GLU A 50 5.883 5.115 -5.468 1.00 0.00 H new ATOM 798 N LYS A 51 2.732 2.165 -6.669 1.00 0.00 N ATOM 799 CA LYS A 51 1.514 1.374 -6.658 1.00 0.00 C ATOM 800 C LYS A 51 0.513 1.980 -5.691 1.00 0.00 C ATOM 801 O LYS A 51 0.644 1.844 -4.476 1.00 0.00 O ATOM 802 CB LYS A 51 1.803 -0.078 -6.264 1.00 0.00 C ATOM 803 CG LYS A 51 2.439 -0.906 -7.369 1.00 0.00 C ATOM 804 CD LYS A 51 2.554 -2.366 -6.957 1.00 0.00 C ATOM 805 CE LYS A 51 2.904 -3.267 -8.132 1.00 0.00 C ATOM 806 NZ LYS A 51 4.284 -3.037 -8.644 1.00 0.00 N ATOM 0 H LYS A 51 3.479 1.801 -6.077 1.00 0.00 H new ATOM 0 HA LYS A 51 1.096 1.378 -7.665 1.00 0.00 H new ATOM 0 HB2 LYS A 51 2.462 -0.083 -5.396 1.00 0.00 H new ATOM 0 HB3 LYS A 51 0.870 -0.553 -5.960 1.00 0.00 H new ATOM 0 HG2 LYS A 51 1.842 -0.827 -8.278 1.00 0.00 H new ATOM 0 HG3 LYS A 51 3.428 -0.511 -7.602 1.00 0.00 H new ATOM 0 HD2 LYS A 51 3.317 -2.465 -6.185 1.00 0.00 H new ATOM 0 HD3 LYS A 51 1.612 -2.693 -6.518 1.00 0.00 H new ATOM 0 HE2 LYS A 51 2.803 -4.309 -7.828 1.00 0.00 H new ATOM 0 HE3 LYS A 51 2.190 -3.100 -8.938 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 4.469 -3.677 -9.443 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 4.377 -2.051 -8.961 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 4.971 -3.223 -7.886 1.00 0.00 H new ATOM 820 N THR A 52 -0.469 2.668 -6.239 1.00 0.00 N ATOM 821 CA THR A 52 -1.477 3.326 -5.438 1.00 0.00 C ATOM 822 C THR A 52 -2.739 2.477 -5.370 1.00 0.00 C ATOM 823 O THR A 52 -3.467 2.340 -6.357 1.00 0.00 O ATOM 824 CB THR A 52 -1.806 4.711 -6.018 1.00 0.00 C ATOM 825 OG1 THR A 52 -0.585 5.422 -6.262 1.00 0.00 O ATOM 826 CG2 THR A 52 -2.681 5.505 -5.062 1.00 0.00 C ATOM 0 H THR A 52 -0.589 2.785 -7.245 1.00 0.00 H new ATOM 0 HA THR A 52 -1.084 3.453 -4.429 1.00 0.00 H new ATOM 0 HB THR A 52 -2.353 4.580 -6.952 1.00 0.00 H new ATOM 0 HG1 THR A 52 -0.790 6.306 -6.633 1.00 0.00 H new ATOM 0 HG21 THR A 52 -2.900 6.481 -5.495 1.00 0.00 H new ATOM 0 HG22 THR A 52 -3.613 4.967 -4.890 1.00 0.00 H new ATOM 0 HG23 THR A 52 -2.158 5.637 -4.115 1.00 0.00 H new ATOM 834 N PHE A 53 -2.977 1.882 -4.211 1.00 0.00 N ATOM 835 CA PHE A 53 -4.140 1.034 -4.015 1.00 0.00 C ATOM 836 C PHE A 53 -5.180 1.744 -3.167 1.00 0.00 C ATOM 837 O PHE A 53 -4.851 2.356 -2.147 1.00 0.00 O ATOM 838 CB PHE A 53 -3.741 -0.291 -3.358 1.00 0.00 C ATOM 839 CG PHE A 53 -2.866 -1.155 -4.220 1.00 0.00 C ATOM 840 CD1 PHE A 53 -3.411 -1.909 -5.246 1.00 0.00 C ATOM 841 CD2 PHE A 53 -1.500 -1.219 -3.998 1.00 0.00 C ATOM 842 CE1 PHE A 53 -2.611 -2.708 -6.037 1.00 0.00 C ATOM 843 CE2 PHE A 53 -0.694 -2.018 -4.785 1.00 0.00 C ATOM 844 CZ PHE A 53 -1.250 -2.764 -5.806 1.00 0.00 C ATOM 0 H PHE A 53 -2.378 1.972 -3.391 1.00 0.00 H new ATOM 0 HA PHE A 53 -4.571 0.820 -4.993 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -3.220 -0.080 -2.424 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -4.644 -0.845 -3.102 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -4.475 -1.871 -5.429 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -1.061 -0.638 -3.201 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -3.048 -3.289 -6.836 1.00 0.00 H new ATOM 0 HE2 PHE A 53 0.370 -2.059 -4.602 1.00 0.00 H new ATOM 0 HZ PHE A 53 -0.622 -3.390 -6.423 1.00 0.00 H new ATOM 854 N ARG A 54 -6.429 1.676 -3.601 1.00 0.00 N ATOM 855 CA ARG A 54 -7.524 2.276 -2.858 1.00 0.00 C ATOM 856 C ARG A 54 -7.894 1.391 -1.672 1.00 0.00 C ATOM 857 O ARG A 54 -8.160 0.196 -1.831 1.00 0.00 O ATOM 858 CB ARG A 54 -8.730 2.507 -3.774 1.00 0.00 C ATOM 859 CG ARG A 54 -9.857 3.281 -3.113 1.00 0.00 C ATOM 860 CD ARG A 54 -10.822 3.849 -4.143 1.00 0.00 C ATOM 861 NE ARG A 54 -11.466 2.807 -4.940 1.00 0.00 N ATOM 862 CZ ARG A 54 -11.681 2.899 -6.253 1.00 0.00 C ATOM 863 NH1 ARG A 54 -11.274 3.970 -6.930 1.00 0.00 N ATOM 864 NH2 ARG A 54 -12.304 1.915 -6.890 1.00 0.00 N ATOM 0 H ARG A 54 -6.709 1.211 -4.465 1.00 0.00 H new ATOM 0 HA ARG A 54 -7.206 3.246 -2.476 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -8.402 3.047 -4.663 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -9.111 1.542 -4.109 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -10.397 2.626 -2.429 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -9.441 4.093 -2.516 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -11.586 4.438 -3.635 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -10.284 4.528 -4.805 1.00 0.00 H new ATOM 0 HE ARG A 54 -11.769 1.958 -4.463 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -10.794 4.728 -6.445 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -11.442 4.033 -7.934 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -12.617 1.092 -6.375 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -12.470 1.982 -7.894 1.00 0.00 H new ATOM 878 N LEU A 55 -7.908 1.987 -0.492 1.00 0.00 N ATOM 879 CA LEU A 55 -8.078 1.256 0.752 1.00 0.00 C ATOM 880 C LEU A 55 -9.262 1.791 1.547 1.00 0.00 C ATOM 881 O LEU A 55 -9.749 2.894 1.295 1.00 0.00 O ATOM 882 CB LEU A 55 -6.804 1.375 1.593 1.00 0.00 C ATOM 883 CG LEU A 55 -5.569 0.681 1.013 1.00 0.00 C ATOM 884 CD1 LEU A 55 -4.348 0.969 1.872 1.00 0.00 C ATOM 885 CD2 LEU A 55 -5.803 -0.818 0.907 1.00 0.00 C ATOM 0 H LEU A 55 -7.802 2.994 -0.369 1.00 0.00 H new ATOM 0 HA LEU A 55 -8.271 0.211 0.511 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -6.576 2.432 1.729 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -7.002 0.962 2.582 1.00 0.00 H new ATOM 0 HG LEU A 55 -5.389 1.073 0.012 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -3.478 0.469 1.447 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -4.170 2.044 1.902 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -4.520 0.601 2.884 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -4.915 -1.296 0.493 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -6.006 -1.225 1.897 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -6.655 -1.008 0.255 1.00 0.00 H new ATOM 897 N GLN A 56 -9.724 1.000 2.504 1.00 0.00 N ATOM 898 CA GLN A 56 -10.782 1.426 3.405 1.00 0.00 C ATOM 899 C GLN A 56 -10.173 2.211 4.567 1.00 0.00 C ATOM 900 O GLN A 56 -8.978 2.088 4.836 1.00 0.00 O ATOM 901 CB GLN A 56 -11.554 0.208 3.923 1.00 0.00 C ATOM 902 CG GLN A 56 -12.788 0.557 4.741 1.00 0.00 C ATOM 903 CD GLN A 56 -13.519 -0.667 5.257 1.00 0.00 C ATOM 904 OE1 GLN A 56 -14.135 -0.630 6.321 1.00 0.00 O ATOM 905 NE2 GLN A 56 -13.465 -1.754 4.506 1.00 0.00 N ATOM 0 H GLN A 56 -9.380 0.055 2.676 1.00 0.00 H new ATOM 0 HA GLN A 56 -11.479 2.070 2.869 1.00 0.00 H new ATOM 0 HB2 GLN A 56 -11.856 -0.406 3.074 1.00 0.00 H new ATOM 0 HB3 GLN A 56 -10.886 -0.399 4.534 1.00 0.00 H new ATOM 0 HG2 GLN A 56 -12.494 1.181 5.585 1.00 0.00 H new ATOM 0 HG3 GLN A 56 -13.468 1.149 4.129 1.00 0.00 H new ATOM 0 HE21 GLN A 56 -12.943 -1.743 3.630 1.00 0.00 H new ATOM 0 HE22 GLN A 56 -13.945 -2.603 4.803 1.00 0.00 H new ATOM 914 N ALA A 57 -10.995 3.005 5.248 1.00 0.00 N ATOM 915 CA ALA A 57 -10.532 3.851 6.349 1.00 0.00 C ATOM 916 C ALA A 57 -9.741 3.060 7.392 1.00 0.00 C ATOM 917 O ALA A 57 -8.655 3.471 7.799 1.00 0.00 O ATOM 918 CB ALA A 57 -11.715 4.548 7.006 1.00 0.00 C ATOM 0 H ALA A 57 -11.994 3.082 5.056 1.00 0.00 H new ATOM 0 HA ALA A 57 -9.858 4.596 5.926 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -11.360 5.175 7.824 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -12.227 5.168 6.270 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -12.407 3.801 7.396 1.00 0.00 H new ATOM 924 N GLN A 58 -10.278 1.917 7.802 1.00 0.00 N ATOM 925 CA GLN A 58 -9.631 1.088 8.820 1.00 0.00 C ATOM 926 C GLN A 58 -8.282 0.561 8.336 1.00 0.00 C ATOM 927 O GLN A 58 -7.343 0.411 9.119 1.00 0.00 O ATOM 928 CB GLN A 58 -10.530 -0.086 9.210 1.00 0.00 C ATOM 929 CG GLN A 58 -11.837 0.328 9.862 1.00 0.00 C ATOM 930 CD GLN A 58 -12.639 -0.862 10.350 1.00 0.00 C ATOM 931 OE1 GLN A 58 -12.575 -1.948 9.774 1.00 0.00 O ATOM 932 NE2 GLN A 58 -13.402 -0.666 11.409 1.00 0.00 N ATOM 0 H GLN A 58 -11.158 1.541 7.448 1.00 0.00 H new ATOM 0 HA GLN A 58 -9.462 1.718 9.693 1.00 0.00 H new ATOM 0 HB2 GLN A 58 -10.750 -0.673 8.319 1.00 0.00 H new ATOM 0 HB3 GLN A 58 -9.985 -0.737 9.894 1.00 0.00 H new ATOM 0 HG2 GLN A 58 -11.628 0.991 10.701 1.00 0.00 H new ATOM 0 HG3 GLN A 58 -12.433 0.896 9.148 1.00 0.00 H new ATOM 0 HE21 GLN A 58 -13.427 0.250 11.857 1.00 0.00 H new ATOM 0 HE22 GLN A 58 -13.967 -1.430 11.779 1.00 0.00 H new ATOM 941 N GLN A 59 -8.191 0.296 7.040 1.00 0.00 N ATOM 942 CA GLN A 59 -6.974 -0.243 6.445 1.00 0.00 C ATOM 943 C GLN A 59 -5.924 0.849 6.302 1.00 0.00 C ATOM 944 O GLN A 59 -4.736 0.618 6.526 1.00 0.00 O ATOM 945 CB GLN A 59 -7.292 -0.866 5.085 1.00 0.00 C ATOM 946 CG GLN A 59 -8.238 -2.050 5.180 1.00 0.00 C ATOM 947 CD GLN A 59 -8.660 -2.577 3.824 1.00 0.00 C ATOM 948 OE1 GLN A 59 -8.758 -1.827 2.852 1.00 0.00 O ATOM 949 NE2 GLN A 59 -8.904 -3.874 3.752 1.00 0.00 N ATOM 0 H GLN A 59 -8.951 0.447 6.376 1.00 0.00 H new ATOM 0 HA GLN A 59 -6.573 -1.017 7.099 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -7.733 -0.107 4.438 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -6.364 -1.187 4.613 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -7.755 -2.850 5.741 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -9.124 -1.756 5.742 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -8.810 -4.458 4.583 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -9.186 -4.291 2.865 1.00 0.00 H new ATOM 958 N TYR A 60 -6.381 2.045 5.957 1.00 0.00 N ATOM 959 CA TYR A 60 -5.505 3.203 5.850 1.00 0.00 C ATOM 960 C TYR A 60 -4.976 3.599 7.229 1.00 0.00 C ATOM 961 O TYR A 60 -3.933 4.237 7.352 1.00 0.00 O ATOM 962 CB TYR A 60 -6.260 4.370 5.200 1.00 0.00 C ATOM 963 CG TYR A 60 -5.509 5.680 5.231 1.00 0.00 C ATOM 964 CD1 TYR A 60 -4.319 5.840 4.535 1.00 0.00 C ATOM 965 CD2 TYR A 60 -5.992 6.758 5.965 1.00 0.00 C ATOM 966 CE1 TYR A 60 -3.627 7.034 4.573 1.00 0.00 C ATOM 967 CE2 TYR A 60 -5.307 7.956 6.006 1.00 0.00 C ATOM 968 CZ TYR A 60 -4.126 8.089 5.309 1.00 0.00 C ATOM 969 OH TYR A 60 -3.440 9.280 5.346 1.00 0.00 O ATOM 0 H TYR A 60 -7.360 2.239 5.745 1.00 0.00 H new ATOM 0 HA TYR A 60 -4.652 2.947 5.221 1.00 0.00 H new ATOM 0 HB2 TYR A 60 -6.481 4.114 4.164 1.00 0.00 H new ATOM 0 HB3 TYR A 60 -7.216 4.499 5.708 1.00 0.00 H new ATOM 0 HD1 TYR A 60 -3.928 5.017 3.954 1.00 0.00 H new ATOM 0 HD2 TYR A 60 -6.918 6.656 6.512 1.00 0.00 H new ATOM 0 HE1 TYR A 60 -2.700 7.142 4.029 1.00 0.00 H new ATOM 0 HE2 TYR A 60 -5.695 8.784 6.581 1.00 0.00 H new ATOM 0 HH TYR A 60 -3.926 9.920 5.907 1.00 0.00 H new ATOM 979 N HIS A 61 -5.701 3.205 8.265 1.00 0.00 N ATOM 980 CA HIS A 61 -5.295 3.490 9.633 1.00 0.00 C ATOM 981 C HIS A 61 -4.331 2.416 10.145 1.00 0.00 C ATOM 982 O HIS A 61 -3.592 2.640 11.106 1.00 0.00 O ATOM 983 CB HIS A 61 -6.530 3.576 10.538 1.00 0.00 C ATOM 984 CG HIS A 61 -6.220 3.972 11.949 1.00 0.00 C ATOM 985 ND1 HIS A 61 -6.233 3.081 12.999 1.00 0.00 N ATOM 986 CD2 HIS A 61 -5.891 5.172 12.479 1.00 0.00 C ATOM 987 CE1 HIS A 61 -5.926 3.716 14.115 1.00 0.00 C ATOM 988 NE2 HIS A 61 -5.713 4.984 13.825 1.00 0.00 N ATOM 0 H HIS A 61 -6.575 2.686 8.184 1.00 0.00 H new ATOM 0 HA HIS A 61 -4.777 4.449 9.651 1.00 0.00 H new ATOM 0 HB2 HIS A 61 -7.230 4.296 10.114 1.00 0.00 H new ATOM 0 HB3 HIS A 61 -7.032 2.609 10.544 1.00 0.00 H new ATOM 0 HD2 HIS A 61 -5.788 6.104 11.942 1.00 0.00 H new ATOM 0 HE1 HIS A 61 -5.861 3.272 15.098 1.00 0.00 H new ATOM 0 HE2 HIS A 61 -5.457 5.709 14.495 1.00 0.00 H new ATOM 997 N ALA A 62 -4.338 1.258 9.493 1.00 0.00 N ATOM 998 CA ALA A 62 -3.500 0.140 9.909 1.00 0.00 C ATOM 999 C ALA A 62 -2.056 0.350 9.469 1.00 0.00 C ATOM 1000 O ALA A 62 -1.130 0.268 10.278 1.00 0.00 O ATOM 1001 CB ALA A 62 -4.045 -1.166 9.348 1.00 0.00 C ATOM 0 H ALA A 62 -4.915 1.070 8.674 1.00 0.00 H new ATOM 0 HA ALA A 62 -3.517 0.086 10.998 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -3.409 -1.992 9.667 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -5.059 -1.325 9.716 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -4.058 -1.117 8.259 1.00 0.00 H new ATOM 1007 N LEU A 63 -1.869 0.623 8.186 1.00 0.00 N ATOM 1008 CA LEU A 63 -0.542 0.880 7.650 1.00 0.00 C ATOM 1009 C LEU A 63 -0.229 2.370 7.726 1.00 0.00 C ATOM 1010 O LEU A 63 -1.107 3.209 7.541 1.00 0.00 O ATOM 1011 CB LEU A 63 -0.415 0.331 6.216 1.00 0.00 C ATOM 1012 CG LEU A 63 -1.562 0.659 5.250 1.00 0.00 C ATOM 1013 CD1 LEU A 63 -1.341 2.000 4.567 1.00 0.00 C ATOM 1014 CD2 LEU A 63 -1.712 -0.447 4.217 1.00 0.00 C ATOM 0 H LEU A 63 -2.620 0.672 7.497 1.00 0.00 H new ATOM 0 HA LEU A 63 0.197 0.355 8.255 1.00 0.00 H new ATOM 0 HB2 LEU A 63 0.512 0.712 5.786 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -0.318 -0.753 6.274 1.00 0.00 H new ATOM 0 HG LEU A 63 -2.483 0.728 5.829 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -2.170 2.204 3.889 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -1.285 2.787 5.319 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -0.409 1.971 4.002 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -2.529 -0.202 3.538 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -0.786 -0.544 3.651 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -1.929 -1.389 4.721 1.00 0.00 H new ATOM 1026 N THR A 64 1.017 2.696 8.029 1.00 0.00 N ATOM 1027 CA THR A 64 1.388 4.073 8.308 1.00 0.00 C ATOM 1028 C THR A 64 2.291 4.647 7.217 1.00 0.00 C ATOM 1029 O THR A 64 3.133 3.945 6.658 1.00 0.00 O ATOM 1030 CB THR A 64 2.102 4.163 9.670 1.00 0.00 C ATOM 1031 OG1 THR A 64 1.377 3.390 10.637 1.00 0.00 O ATOM 1032 CG2 THR A 64 2.204 5.606 10.148 1.00 0.00 C ATOM 0 H THR A 64 1.786 2.028 8.088 1.00 0.00 H new ATOM 0 HA THR A 64 0.471 4.662 8.333 1.00 0.00 H new ATOM 0 HB THR A 64 3.112 3.771 9.554 1.00 0.00 H new ATOM 0 HG1 THR A 64 1.830 3.444 11.505 1.00 0.00 H new ATOM 0 HG21 THR A 64 2.713 5.635 11.112 1.00 0.00 H new ATOM 0 HG22 THR A 64 2.769 6.191 9.422 1.00 0.00 H new ATOM 0 HG23 THR A 64 1.204 6.026 10.253 1.00 0.00 H new ATOM 1040 N VAL A 65 2.099 5.924 6.912 1.00 0.00 N ATOM 1041 CA VAL A 65 2.953 6.625 5.961 1.00 0.00 C ATOM 1042 C VAL A 65 4.394 6.671 6.466 1.00 0.00 C ATOM 1043 O VAL A 65 4.646 6.983 7.633 1.00 0.00 O ATOM 1044 CB VAL A 65 2.437 8.058 5.699 1.00 0.00 C ATOM 1045 CG1 VAL A 65 3.435 8.867 4.882 1.00 0.00 C ATOM 1046 CG2 VAL A 65 1.091 8.010 4.992 1.00 0.00 C ATOM 0 H VAL A 65 1.356 6.498 7.311 1.00 0.00 H new ATOM 0 HA VAL A 65 2.926 6.074 5.021 1.00 0.00 H new ATOM 0 HB VAL A 65 2.316 8.553 6.663 1.00 0.00 H new ATOM 0 HG11 VAL A 65 3.041 9.870 4.716 1.00 0.00 H new ATOM 0 HG12 VAL A 65 4.379 8.933 5.423 1.00 0.00 H new ATOM 0 HG13 VAL A 65 3.600 8.378 3.922 1.00 0.00 H new ATOM 0 HG21 VAL A 65 0.738 9.025 4.813 1.00 0.00 H new ATOM 0 HG22 VAL A 65 1.198 7.490 4.040 1.00 0.00 H new ATOM 0 HG23 VAL A 65 0.371 7.480 5.616 1.00 0.00 H new ATOM 1056 N GLY A 66 5.326 6.337 5.581 1.00 0.00 N ATOM 1057 CA GLY A 66 6.730 6.305 5.937 1.00 0.00 C ATOM 1058 C GLY A 66 7.164 4.933 6.402 1.00 0.00 C ATOM 1059 O GLY A 66 8.357 4.669 6.577 1.00 0.00 O ATOM 0 H GLY A 66 5.129 6.085 4.612 1.00 0.00 H new ATOM 0 HA2 GLY A 66 7.329 6.603 5.077 1.00 0.00 H new ATOM 0 HA3 GLY A 66 6.921 7.033 6.726 1.00 0.00 H new ATOM 1063 N ASP A 67 6.204 4.043 6.596 1.00 0.00 N ATOM 1064 CA ASP A 67 6.517 2.700 7.047 1.00 0.00 C ATOM 1065 C ASP A 67 6.999 1.847 5.886 1.00 0.00 C ATOM 1066 O ASP A 67 6.204 1.295 5.128 1.00 0.00 O ATOM 1067 CB ASP A 67 5.317 2.036 7.729 1.00 0.00 C ATOM 1068 CG ASP A 67 5.680 0.688 8.316 1.00 0.00 C ATOM 1069 OD1 ASP A 67 6.693 0.615 9.045 1.00 0.00 O ATOM 1070 OD2 ASP A 67 4.975 -0.303 8.049 1.00 0.00 O ATOM 0 H ASP A 67 5.211 4.225 6.449 1.00 0.00 H new ATOM 0 HA ASP A 67 7.315 2.781 7.785 1.00 0.00 H new ATOM 0 HB2 ASP A 67 4.941 2.687 8.518 1.00 0.00 H new ATOM 0 HB3 ASP A 67 4.510 1.913 7.006 1.00 0.00 H new ATOM 1075 N GLN A 68 8.309 1.806 5.714 1.00 0.00 N ATOM 1076 CA GLN A 68 8.923 0.923 4.735 1.00 0.00 C ATOM 1077 C GLN A 68 8.725 -0.525 5.164 1.00 0.00 C ATOM 1078 O GLN A 68 9.223 -0.935 6.216 1.00 0.00 O ATOM 1079 CB GLN A 68 10.416 1.221 4.612 1.00 0.00 C ATOM 1080 CG GLN A 68 10.734 2.677 4.327 1.00 0.00 C ATOM 1081 CD GLN A 68 12.225 2.950 4.331 1.00 0.00 C ATOM 1082 OE1 GLN A 68 12.982 2.283 5.036 1.00 0.00 O ATOM 1083 NE2 GLN A 68 12.658 3.926 3.550 1.00 0.00 N ATOM 0 H GLN A 68 8.971 2.376 6.241 1.00 0.00 H new ATOM 0 HA GLN A 68 8.452 1.087 3.766 1.00 0.00 H new ATOM 0 HB2 GLN A 68 10.912 0.926 5.537 1.00 0.00 H new ATOM 0 HB3 GLN A 68 10.834 0.606 3.815 1.00 0.00 H new ATOM 0 HG2 GLN A 68 10.318 2.955 3.358 1.00 0.00 H new ATOM 0 HG3 GLN A 68 10.249 3.306 5.074 1.00 0.00 H new ATOM 0 HE21 GLN A 68 11.997 4.455 2.981 1.00 0.00 H new ATOM 0 HE22 GLN A 68 13.653 4.149 3.517 1.00 0.00 H new ATOM 1092 N GLY A 69 8.018 -1.298 4.357 1.00 0.00 N ATOM 1093 CA GLY A 69 7.705 -2.660 4.739 1.00 0.00 C ATOM 1094 C GLY A 69 7.304 -3.523 3.566 1.00 0.00 C ATOM 1095 O GLY A 69 7.249 -3.055 2.430 1.00 0.00 O ATOM 0 H GLY A 69 7.656 -1.010 3.448 1.00 0.00 H new ATOM 0 HA2 GLY A 69 8.572 -3.103 5.229 1.00 0.00 H new ATOM 0 HA3 GLY A 69 6.896 -2.650 5.469 1.00 0.00 H new ATOM 1099 N THR A 70 7.014 -4.781 3.849 1.00 0.00 N ATOM 1100 CA THR A 70 6.770 -5.769 2.816 1.00 0.00 C ATOM 1101 C THR A 70 5.349 -5.659 2.259 1.00 0.00 C ATOM 1102 O THR A 70 4.383 -5.519 3.007 1.00 0.00 O ATOM 1103 CB THR A 70 6.998 -7.191 3.371 1.00 0.00 C ATOM 1104 OG1 THR A 70 8.243 -7.247 4.086 1.00 0.00 O ATOM 1105 CG2 THR A 70 7.015 -8.219 2.252 1.00 0.00 C ATOM 0 H THR A 70 6.941 -5.144 4.799 1.00 0.00 H new ATOM 0 HA THR A 70 7.472 -5.576 2.005 1.00 0.00 H new ATOM 0 HB THR A 70 6.174 -7.423 4.046 1.00 0.00 H new ATOM 0 HG1 THR A 70 8.379 -8.152 4.436 1.00 0.00 H new ATOM 0 HG21 THR A 70 7.177 -9.212 2.672 1.00 0.00 H new ATOM 0 HG22 THR A 70 6.061 -8.199 1.725 1.00 0.00 H new ATOM 0 HG23 THR A 70 7.819 -7.984 1.555 1.00 0.00 H new ATOM 1113 N LEU A 71 5.228 -5.737 0.944 1.00 0.00 N ATOM 1114 CA LEU A 71 3.932 -5.691 0.291 1.00 0.00 C ATOM 1115 C LEU A 71 3.679 -7.000 -0.443 1.00 0.00 C ATOM 1116 O LEU A 71 4.471 -7.413 -1.289 1.00 0.00 O ATOM 1117 CB LEU A 71 3.875 -4.517 -0.692 1.00 0.00 C ATOM 1118 CG LEU A 71 2.548 -4.351 -1.435 1.00 0.00 C ATOM 1119 CD1 LEU A 71 1.419 -4.098 -0.453 1.00 0.00 C ATOM 1120 CD2 LEU A 71 2.640 -3.220 -2.447 1.00 0.00 C ATOM 0 H LEU A 71 6.017 -5.833 0.305 1.00 0.00 H new ATOM 0 HA LEU A 71 3.159 -5.550 1.047 1.00 0.00 H new ATOM 0 HB2 LEU A 71 4.085 -3.597 -0.146 1.00 0.00 H new ATOM 0 HB3 LEU A 71 4.671 -4.640 -1.426 1.00 0.00 H new ATOM 0 HG LEU A 71 2.336 -5.275 -1.973 1.00 0.00 H new ATOM 0 HD11 LEU A 71 0.482 -3.982 -0.998 1.00 0.00 H new ATOM 0 HD12 LEU A 71 1.338 -4.941 0.233 1.00 0.00 H new ATOM 0 HD13 LEU A 71 1.625 -3.189 0.112 1.00 0.00 H new ATOM 0 HD21 LEU A 71 1.687 -3.117 -2.965 1.00 0.00 H new ATOM 0 HD22 LEU A 71 2.875 -2.289 -1.932 1.00 0.00 H new ATOM 0 HD23 LEU A 71 3.424 -3.442 -3.171 1.00 0.00 H new ATOM 1132 N SER A 72 2.582 -7.654 -0.090 1.00 0.00 N ATOM 1133 CA SER A 72 2.215 -8.928 -0.684 1.00 0.00 C ATOM 1134 C SER A 72 1.095 -8.733 -1.698 1.00 0.00 C ATOM 1135 O SER A 72 0.008 -8.252 -1.360 1.00 0.00 O ATOM 1136 CB SER A 72 1.767 -9.887 0.414 1.00 0.00 C ATOM 1137 OG SER A 72 2.724 -9.934 1.460 1.00 0.00 O ATOM 0 H SER A 72 1.925 -7.317 0.613 1.00 0.00 H new ATOM 0 HA SER A 72 3.079 -9.347 -1.200 1.00 0.00 H new ATOM 0 HB2 SER A 72 0.803 -9.569 0.811 1.00 0.00 H new ATOM 0 HB3 SER A 72 1.627 -10.885 -0.002 1.00 0.00 H new ATOM 0 HG SER A 72 2.334 -10.381 2.240 1.00 0.00 H new ATOM 1143 N TYR A 73 1.366 -9.087 -2.941 1.00 0.00 N ATOM 1144 CA TYR A 73 0.386 -8.941 -4.001 1.00 0.00 C ATOM 1145 C TYR A 73 0.572 -10.018 -5.059 1.00 0.00 C ATOM 1146 O TYR A 73 1.615 -10.670 -5.122 1.00 0.00 O ATOM 1147 CB TYR A 73 0.480 -7.545 -4.635 1.00 0.00 C ATOM 1148 CG TYR A 73 1.856 -7.197 -5.166 1.00 0.00 C ATOM 1149 CD1 TYR A 73 2.832 -6.672 -4.328 1.00 0.00 C ATOM 1150 CD2 TYR A 73 2.176 -7.388 -6.505 1.00 0.00 C ATOM 1151 CE1 TYR A 73 4.087 -6.349 -4.807 1.00 0.00 C ATOM 1152 CE2 TYR A 73 3.429 -7.068 -6.992 1.00 0.00 C ATOM 1153 CZ TYR A 73 4.381 -6.549 -6.139 1.00 0.00 C ATOM 1154 OH TYR A 73 5.631 -6.226 -6.619 1.00 0.00 O ATOM 0 H TYR A 73 2.259 -9.478 -3.241 1.00 0.00 H new ATOM 0 HA TYR A 73 -0.606 -9.057 -3.565 1.00 0.00 H new ATOM 0 HB2 TYR A 73 -0.240 -7.479 -5.451 1.00 0.00 H new ATOM 0 HB3 TYR A 73 0.190 -6.801 -3.893 1.00 0.00 H new ATOM 0 HD1 TYR A 73 2.606 -6.514 -3.284 1.00 0.00 H new ATOM 0 HD2 TYR A 73 1.433 -7.793 -7.176 1.00 0.00 H new ATOM 0 HE1 TYR A 73 4.834 -5.942 -4.141 1.00 0.00 H new ATOM 0 HE2 TYR A 73 3.662 -7.223 -8.035 1.00 0.00 H new ATOM 0 HH TYR A 73 5.676 -6.428 -7.577 1.00 0.00 H new ATOM 1164 N LYS A 74 -0.454 -10.214 -5.867 1.00 0.00 N ATOM 1165 CA LYS A 74 -0.394 -11.151 -6.977 1.00 0.00 C ATOM 1166 C LYS A 74 -0.853 -10.457 -8.247 1.00 0.00 C ATOM 1167 O LYS A 74 -2.055 -10.271 -8.462 1.00 0.00 O ATOM 1168 CB LYS A 74 -1.270 -12.378 -6.712 1.00 0.00 C ATOM 1169 CG LYS A 74 -0.835 -13.210 -5.518 1.00 0.00 C ATOM 1170 CD LYS A 74 -1.758 -14.402 -5.320 1.00 0.00 C ATOM 1171 CE LYS A 74 -1.343 -15.253 -4.131 1.00 0.00 C ATOM 1172 NZ LYS A 74 -2.295 -16.372 -3.898 1.00 0.00 N ATOM 0 H LYS A 74 -1.348 -9.732 -5.774 1.00 0.00 H new ATOM 0 HA LYS A 74 0.636 -11.488 -7.090 1.00 0.00 H new ATOM 0 HB2 LYS A 74 -2.298 -12.050 -6.556 1.00 0.00 H new ATOM 0 HB3 LYS A 74 -1.268 -13.010 -7.600 1.00 0.00 H new ATOM 0 HG2 LYS A 74 0.187 -13.558 -5.665 1.00 0.00 H new ATOM 0 HG3 LYS A 74 -0.835 -12.592 -4.620 1.00 0.00 H new ATOM 0 HD2 LYS A 74 -2.779 -14.049 -5.175 1.00 0.00 H new ATOM 0 HD3 LYS A 74 -1.758 -15.014 -6.222 1.00 0.00 H new ATOM 0 HE2 LYS A 74 -0.344 -15.654 -4.301 1.00 0.00 H new ATOM 0 HE3 LYS A 74 -1.288 -14.630 -3.238 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 -1.980 -16.931 -3.079 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 -3.243 -15.988 -3.711 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 -2.328 -16.981 -4.741 1.00 0.00 H new ATOM 1186 N GLY A 75 0.095 -10.054 -9.073 1.00 0.00 N ATOM 1187 CA GLY A 75 -0.238 -9.310 -10.265 1.00 0.00 C ATOM 1188 C GLY A 75 -0.765 -7.930 -9.928 1.00 0.00 C ATOM 1189 O GLY A 75 -0.033 -7.099 -9.387 1.00 0.00 O ATOM 0 H GLY A 75 1.091 -10.229 -8.939 1.00 0.00 H new ATOM 0 HA2 GLY A 75 0.645 -9.219 -10.897 1.00 0.00 H new ATOM 0 HA3 GLY A 75 -0.986 -9.856 -10.839 1.00 0.00 H new ATOM 1193 N THR A 76 -2.028 -7.689 -10.229 1.00 0.00 N ATOM 1194 CA THR A 76 -2.659 -6.417 -9.917 1.00 0.00 C ATOM 1195 C THR A 76 -3.428 -6.486 -8.599 1.00 0.00 C ATOM 1196 O THR A 76 -3.908 -5.471 -8.093 1.00 0.00 O ATOM 1197 CB THR A 76 -3.624 -5.998 -11.038 1.00 0.00 C ATOM 1198 OG1 THR A 76 -4.469 -7.103 -11.386 1.00 0.00 O ATOM 1199 CG2 THR A 76 -2.864 -5.524 -12.266 1.00 0.00 C ATOM 0 H THR A 76 -2.641 -8.361 -10.692 1.00 0.00 H new ATOM 0 HA THR A 76 -1.863 -5.678 -9.825 1.00 0.00 H new ATOM 0 HB THR A 76 -4.233 -5.171 -10.674 1.00 0.00 H new ATOM 0 HG1 THR A 76 -5.084 -6.832 -12.099 1.00 0.00 H new ATOM 0 HG21 THR A 76 -3.572 -5.234 -13.043 1.00 0.00 H new ATOM 0 HG22 THR A 76 -2.244 -4.667 -12.002 1.00 0.00 H new ATOM 0 HG23 THR A 76 -2.230 -6.330 -12.635 1.00 0.00 H new ATOM 1207 N ARG A 77 -3.537 -7.684 -8.041 1.00 0.00 N ATOM 1208 CA ARG A 77 -4.357 -7.893 -6.858 1.00 0.00 C ATOM 1209 C ARG A 77 -3.585 -7.614 -5.576 1.00 0.00 C ATOM 1210 O ARG A 77 -2.610 -8.301 -5.256 1.00 0.00 O ATOM 1211 CB ARG A 77 -4.918 -9.316 -6.829 1.00 0.00 C ATOM 1212 CG ARG A 77 -5.839 -9.572 -5.647 1.00 0.00 C ATOM 1213 CD ARG A 77 -6.513 -10.929 -5.743 1.00 0.00 C ATOM 1214 NE ARG A 77 -7.485 -11.129 -4.672 1.00 0.00 N ATOM 1215 CZ ARG A 77 -8.805 -11.120 -4.858 1.00 0.00 C ATOM 1216 NH1 ARG A 77 -9.308 -10.934 -6.071 1.00 0.00 N ATOM 1217 NH2 ARG A 77 -9.626 -11.300 -3.834 1.00 0.00 N ATOM 0 H ARG A 77 -3.070 -8.522 -8.387 1.00 0.00 H new ATOM 0 HA ARG A 77 -5.184 -7.185 -6.914 1.00 0.00 H new ATOM 0 HB2 ARG A 77 -5.464 -9.504 -7.754 1.00 0.00 H new ATOM 0 HB3 ARG A 77 -4.091 -10.025 -6.797 1.00 0.00 H new ATOM 0 HG2 ARG A 77 -5.267 -9.515 -4.721 1.00 0.00 H new ATOM 0 HG3 ARG A 77 -6.598 -8.791 -5.602 1.00 0.00 H new ATOM 0 HD2 ARG A 77 -7.012 -11.020 -6.708 1.00 0.00 H new ATOM 0 HD3 ARG A 77 -5.758 -11.714 -5.700 1.00 0.00 H new ATOM 0 HE ARG A 77 -7.134 -11.285 -3.727 1.00 0.00 H new ATOM 0 HH11 ARG A 77 -8.684 -10.797 -6.866 1.00 0.00 H new ATOM 0 HH12 ARG A 77 -10.319 -10.928 -6.209 1.00 0.00 H new ATOM 0 HH21 ARG A 77 -9.249 -11.446 -2.898 1.00 0.00 H new ATOM 0 HH22 ARG A 77 -10.635 -11.292 -3.982 1.00 0.00 H new ATOM 1231 N PHE A 78 -4.035 -6.597 -4.856 1.00 0.00 N ATOM 1232 CA PHE A 78 -3.506 -6.271 -3.541 1.00 0.00 C ATOM 1233 C PHE A 78 -3.930 -7.340 -2.541 1.00 0.00 C ATOM 1234 O PHE A 78 -5.107 -7.441 -2.195 1.00 0.00 O ATOM 1235 CB PHE A 78 -4.032 -4.894 -3.110 1.00 0.00 C ATOM 1236 CG PHE A 78 -3.534 -4.403 -1.773 1.00 0.00 C ATOM 1237 CD1 PHE A 78 -2.345 -3.699 -1.678 1.00 0.00 C ATOM 1238 CD2 PHE A 78 -4.270 -4.622 -0.617 1.00 0.00 C ATOM 1239 CE1 PHE A 78 -1.895 -3.228 -0.458 1.00 0.00 C ATOM 1240 CE2 PHE A 78 -3.826 -4.150 0.606 1.00 0.00 C ATOM 1241 CZ PHE A 78 -2.637 -3.452 0.684 1.00 0.00 C ATOM 0 H PHE A 78 -4.779 -5.973 -5.169 1.00 0.00 H new ATOM 0 HA PHE A 78 -2.417 -6.239 -3.577 1.00 0.00 H new ATOM 0 HB2 PHE A 78 -3.758 -4.164 -3.872 1.00 0.00 H new ATOM 0 HB3 PHE A 78 -5.121 -4.932 -3.082 1.00 0.00 H new ATOM 0 HD1 PHE A 78 -1.762 -3.515 -2.568 1.00 0.00 H new ATOM 0 HD2 PHE A 78 -5.201 -5.167 -0.672 1.00 0.00 H new ATOM 0 HE1 PHE A 78 -0.963 -2.685 -0.399 1.00 0.00 H new ATOM 0 HE2 PHE A 78 -4.409 -4.327 1.498 1.00 0.00 H new ATOM 0 HZ PHE A 78 -2.288 -3.082 1.637 1.00 0.00 H new ATOM 1251 N VAL A 79 -2.980 -8.152 -2.097 1.00 0.00 N ATOM 1252 CA VAL A 79 -3.285 -9.222 -1.160 1.00 0.00 C ATOM 1253 C VAL A 79 -3.222 -8.704 0.273 1.00 0.00 C ATOM 1254 O VAL A 79 -4.110 -8.975 1.081 1.00 0.00 O ATOM 1255 CB VAL A 79 -2.326 -10.421 -1.330 1.00 0.00 C ATOM 1256 CG1 VAL A 79 -2.668 -11.535 -0.349 1.00 0.00 C ATOM 1257 CG2 VAL A 79 -2.373 -10.938 -2.762 1.00 0.00 C ATOM 0 H VAL A 79 -1.999 -8.090 -2.369 1.00 0.00 H new ATOM 0 HA VAL A 79 -4.296 -9.569 -1.375 1.00 0.00 H new ATOM 0 HB VAL A 79 -1.313 -10.080 -1.115 1.00 0.00 H new ATOM 0 HG11 VAL A 79 -1.978 -12.367 -0.489 1.00 0.00 H new ATOM 0 HG12 VAL A 79 -2.582 -11.161 0.671 1.00 0.00 H new ATOM 0 HG13 VAL A 79 -3.688 -11.875 -0.526 1.00 0.00 H new ATOM 0 HG21 VAL A 79 -1.692 -11.783 -2.866 1.00 0.00 H new ATOM 0 HG22 VAL A 79 -3.387 -11.258 -3.000 1.00 0.00 H new ATOM 0 HG23 VAL A 79 -2.073 -10.144 -3.446 1.00 0.00 H new ATOM 1267 N GLY A 80 -2.175 -7.951 0.580 1.00 0.00 N ATOM 1268 CA GLY A 80 -2.052 -7.368 1.897 1.00 0.00 C ATOM 1269 C GLY A 80 -0.679 -6.782 2.149 1.00 0.00 C ATOM 1270 O GLY A 80 0.320 -7.273 1.626 1.00 0.00 O ATOM 0 H GLY A 80 -1.411 -7.735 -0.060 1.00 0.00 H new ATOM 0 HA2 GLY A 80 -2.803 -6.587 2.016 1.00 0.00 H new ATOM 0 HA3 GLY A 80 -2.261 -8.129 2.648 1.00 0.00 H new ATOM 1274 N PHE A 81 -0.634 -5.728 2.946 1.00 0.00 N ATOM 1275 CA PHE A 81 0.623 -5.104 3.321 1.00 0.00 C ATOM 1276 C PHE A 81 1.080 -5.656 4.662 1.00 0.00 C ATOM 1277 O PHE A 81 0.292 -5.746 5.603 1.00 0.00 O ATOM 1278 CB PHE A 81 0.458 -3.581 3.394 1.00 0.00 C ATOM 1279 CG PHE A 81 1.724 -2.842 3.740 1.00 0.00 C ATOM 1280 CD1 PHE A 81 2.680 -2.586 2.770 1.00 0.00 C ATOM 1281 CD2 PHE A 81 1.953 -2.397 5.034 1.00 0.00 C ATOM 1282 CE1 PHE A 81 3.838 -1.901 3.083 1.00 0.00 C ATOM 1283 CE2 PHE A 81 3.111 -1.714 5.352 1.00 0.00 C ATOM 1284 CZ PHE A 81 4.054 -1.465 4.376 1.00 0.00 C ATOM 0 H PHE A 81 -1.460 -5.284 3.348 1.00 0.00 H new ATOM 0 HA PHE A 81 1.378 -5.329 2.567 1.00 0.00 H new ATOM 0 HB2 PHE A 81 0.090 -3.220 2.434 1.00 0.00 H new ATOM 0 HB3 PHE A 81 -0.303 -3.344 4.137 1.00 0.00 H new ATOM 0 HD1 PHE A 81 2.518 -2.926 1.758 1.00 0.00 H new ATOM 0 HD2 PHE A 81 1.217 -2.587 5.802 1.00 0.00 H new ATOM 0 HE1 PHE A 81 4.574 -1.706 2.317 1.00 0.00 H new ATOM 0 HE2 PHE A 81 3.278 -1.375 6.364 1.00 0.00 H new ATOM 0 HZ PHE A 81 4.959 -0.930 4.622 1.00 0.00 H new ATOM 1294 N VAL A 82 2.342 -6.039 4.742 1.00 0.00 N ATOM 1295 CA VAL A 82 2.889 -6.612 5.960 1.00 0.00 C ATOM 1296 C VAL A 82 3.981 -5.709 6.514 1.00 0.00 C ATOM 1297 O VAL A 82 5.079 -5.634 5.958 1.00 0.00 O ATOM 1298 CB VAL A 82 3.465 -8.028 5.720 1.00 0.00 C ATOM 1299 CG1 VAL A 82 3.969 -8.636 7.021 1.00 0.00 C ATOM 1300 CG2 VAL A 82 2.425 -8.933 5.075 1.00 0.00 C ATOM 0 H VAL A 82 3.010 -5.963 3.975 1.00 0.00 H new ATOM 0 HA VAL A 82 2.074 -6.695 6.679 1.00 0.00 H new ATOM 0 HB VAL A 82 4.309 -7.936 5.037 1.00 0.00 H new ATOM 0 HG11 VAL A 82 4.369 -9.631 6.827 1.00 0.00 H new ATOM 0 HG12 VAL A 82 4.754 -8.005 7.438 1.00 0.00 H new ATOM 0 HG13 VAL A 82 3.146 -8.708 7.732 1.00 0.00 H new ATOM 0 HG21 VAL A 82 2.853 -9.923 4.916 1.00 0.00 H new ATOM 0 HG22 VAL A 82 1.557 -9.014 5.729 1.00 0.00 H new ATOM 0 HG23 VAL A 82 2.120 -8.511 4.117 1.00 0.00 H new ATOM 1310 N SER A 83 3.663 -5.012 7.595 1.00 0.00 N ATOM 1311 CA SER A 83 4.612 -4.112 8.225 1.00 0.00 C ATOM 1312 C SER A 83 5.771 -4.907 8.815 1.00 0.00 C ATOM 1313 O SER A 83 5.597 -6.047 9.258 1.00 0.00 O ATOM 1314 CB SER A 83 3.915 -3.280 9.310 1.00 0.00 C ATOM 1315 OG SER A 83 4.757 -2.245 9.789 1.00 0.00 O ATOM 0 H SER A 83 2.753 -5.054 8.053 1.00 0.00 H new ATOM 0 HA SER A 83 5.008 -3.429 7.473 1.00 0.00 H new ATOM 0 HB2 SER A 83 2.999 -2.848 8.907 1.00 0.00 H new ATOM 0 HB3 SER A 83 3.625 -3.928 10.137 1.00 0.00 H new ATOM 0 HG SER A 83 4.987 -1.643 9.051 1.00 0.00 H new