USER MOD reduce.3.24.130724 H: found=0, std=0, add=605, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 606 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 61 HIS : no HE2:sc= 0.507 K(o=0.75,f=-3.3!) USER MOD Set 1.2: A 64 GLN : amide:sc= 0.248 K(o=0.75,f=-0.7) USER MOD Single : A 26 MET CE :methyl -118:sc= -0.0229 (180deg=-2.58!) USER MOD Single : A 27 LYS NZ :NH3+ -124:sc= 0.961 (180deg=-0.0884) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ -168:sc= 0.682 (180deg=0.458) USER MOD Single : A 32 THR OG1 : rot -37:sc= 1.01 USER MOD Single : A 34 LYS NZ :NH3+ -160:sc= -0.102 (180deg=-0.472) USER MOD Single : A 36 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0398) USER MOD Single : A 44 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 SER OG : rot -133:sc= 0.0959 USER MOD Single : A 46 SER OG : rot -160:sc= -0.36 USER MOD Single : A 48 GLN : amide:sc= 0 X(o=0,f=-0.2) USER MOD Single : A 49 GLN : amide:sc= -0.0349 X(o=-0.035,f=-0.15) USER MOD Single : A 51 LYS NZ :NH3+ -160:sc= -0.754 (180deg=-1.51!) USER MOD Single : A 55 SER OG : rot 43:sc= 1.02 USER MOD Single : A 56 LYS NZ :NH3+ -138:sc= -0.522 (180deg=-2.57!) USER MOD Single : A 59 LYS NZ :NH3+ 173:sc= 0.595 (180deg=0.561) USER MOD Single : A 60 SER OG : rot 130:sc= 0 USER MOD Single : A 62 THR OG1 : rot 180:sc= 0 USER MOD Single : A 72 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 75 LYS NZ :NH3+ 147:sc= -0.519 (180deg=-2.17!) USER MOD Single : A 77 GLN : amide:sc= 0 X(o=0,f=-0.22) USER MOD Single : A 79 THR OG1 : rot 180:sc= -1.5 USER MOD Single : A 81 SER OG : rot 180:sc= 0 USER MOD Single : A 82 GLN : amide:sc= -0.0899 X(o=-0.09,f=-0.44) USER MOD Single : A 83 HIS : no HD1:sc= -0.07 K(o=-0.07,f=-1.9) USER MOD Single : A 86 HIS : no HE2:sc= 0.0607 X(o=0.061,f=-0.41) USER MOD Single : A 90 THR OG1 : rot 180:sc= 0 USER MOD Single : A 92 HIS : no HD1:sc= -0.271 X(o=-0.27,f=-0.0083) USER MOD Single : A 96 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00792) USER MOD ----------------------------------------------------------------- ATOM 37 N ILE A 25 -11.437 13.969 6.145 1.00 0.00 N ATOM 38 CA ILE A 25 -10.417 12.922 6.278 1.00 0.00 C ATOM 39 C ILE A 25 -9.651 12.800 4.938 1.00 0.00 C ATOM 40 O ILE A 25 -10.219 13.066 3.869 1.00 0.00 O ATOM 41 CB ILE A 25 -11.084 11.570 6.738 1.00 0.00 C ATOM 42 CG1 ILE A 25 -10.045 10.646 7.432 1.00 0.00 C ATOM 43 CG2 ILE A 25 -11.787 10.835 5.573 1.00 0.00 C ATOM 44 CD1 ILE A 25 -10.634 9.443 8.127 1.00 0.00 C ATOM 0 HA ILE A 25 -9.693 13.181 7.050 1.00 0.00 H new ATOM 0 HB ILE A 25 -11.856 11.827 7.463 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -9.329 10.303 6.685 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -9.488 11.233 8.162 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -12.230 9.910 5.941 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -12.568 11.472 5.159 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -11.058 10.604 4.796 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -9.835 8.858 8.582 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -11.327 9.773 8.901 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -11.166 8.828 7.401 1.00 0.00 H new ATOM 56 N MET A 26 -8.361 12.422 4.996 1.00 0.00 N ATOM 57 CA MET A 26 -7.474 12.423 3.812 1.00 0.00 C ATOM 58 C MET A 26 -7.735 11.158 2.977 1.00 0.00 C ATOM 59 O MET A 26 -7.434 10.033 3.401 1.00 0.00 O ATOM 60 CB MET A 26 -5.975 12.514 4.241 1.00 0.00 C ATOM 61 CG MET A 26 -4.968 12.463 3.082 1.00 0.00 C ATOM 62 SD MET A 26 -3.243 12.578 3.620 1.00 0.00 S ATOM 63 CE MET A 26 -3.096 14.295 4.112 1.00 0.00 C ATOM 0 H MET A 26 -7.905 12.110 5.854 1.00 0.00 H new ATOM 0 HA MET A 26 -7.692 13.300 3.202 1.00 0.00 H new ATOM 0 HB2 MET A 26 -5.825 13.442 4.793 1.00 0.00 H new ATOM 0 HB3 MET A 26 -5.758 11.696 4.928 1.00 0.00 H new ATOM 0 HG2 MET A 26 -5.107 11.533 2.531 1.00 0.00 H new ATOM 0 HG3 MET A 26 -5.180 13.278 2.391 1.00 0.00 H new ATOM 0 HE1 MET A 26 -2.355 14.791 3.485 1.00 0.00 H new ATOM 0 HE2 MET A 26 -4.060 14.790 3.996 1.00 0.00 H new ATOM 0 HE3 MET A 26 -2.783 14.349 5.155 1.00 0.00 H new ATOM 73 N LYS A 27 -8.342 11.371 1.800 1.00 0.00 N ATOM 74 CA LYS A 27 -8.782 10.297 0.899 1.00 0.00 C ATOM 75 C LYS A 27 -7.619 9.851 -0.008 1.00 0.00 C ATOM 76 O LYS A 27 -7.401 10.421 -1.081 1.00 0.00 O ATOM 77 CB LYS A 27 -10.000 10.781 0.058 1.00 0.00 C ATOM 78 CG LYS A 27 -11.151 11.425 0.881 1.00 0.00 C ATOM 79 CD LYS A 27 -11.701 10.511 2.009 1.00 0.00 C ATOM 80 CE LYS A 27 -12.281 9.180 1.501 1.00 0.00 C ATOM 81 NZ LYS A 27 -13.416 9.380 0.572 1.00 0.00 N ATOM 0 H LYS A 27 -8.543 12.305 1.443 1.00 0.00 H new ATOM 0 HA LYS A 27 -9.094 9.435 1.489 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -9.650 11.505 -0.678 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -10.400 9.932 -0.496 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -10.794 12.356 1.322 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -11.967 11.685 0.206 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -10.899 10.301 2.717 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -12.476 11.049 2.555 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -11.498 8.614 0.997 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -12.611 8.582 2.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -14.249 8.869 0.927 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -13.634 10.395 0.504 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -13.163 9.017 -0.369 1.00 0.00 H new ATOM 95 N VAL A 28 -6.849 8.856 0.449 1.00 0.00 N ATOM 96 CA VAL A 28 -5.676 8.361 -0.294 1.00 0.00 C ATOM 97 C VAL A 28 -6.076 7.142 -1.137 1.00 0.00 C ATOM 98 O VAL A 28 -6.311 6.058 -0.593 1.00 0.00 O ATOM 99 CB VAL A 28 -4.498 7.957 0.673 1.00 0.00 C ATOM 100 CG1 VAL A 28 -3.189 7.721 -0.117 1.00 0.00 C ATOM 101 CG2 VAL A 28 -4.312 8.996 1.795 1.00 0.00 C ATOM 0 H VAL A 28 -7.015 8.374 1.333 1.00 0.00 H new ATOM 0 HA VAL A 28 -5.326 9.169 -0.937 1.00 0.00 H new ATOM 0 HB VAL A 28 -4.764 7.015 1.152 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -2.392 7.444 0.573 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -3.339 6.918 -0.839 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -2.912 8.635 -0.643 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -3.492 8.688 2.444 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -4.082 9.967 1.357 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -5.229 9.069 2.379 1.00 0.00 H new ATOM 111 N THR A 29 -6.131 7.326 -2.459 1.00 0.00 N ATOM 112 CA THR A 29 -6.429 6.249 -3.405 1.00 0.00 C ATOM 113 C THR A 29 -5.129 5.484 -3.713 1.00 0.00 C ATOM 114 O THR A 29 -4.055 6.074 -3.749 1.00 0.00 O ATOM 115 CB THR A 29 -7.073 6.818 -4.716 1.00 0.00 C ATOM 116 OG1 THR A 29 -8.178 7.675 -4.373 1.00 0.00 O ATOM 117 CG2 THR A 29 -7.581 5.698 -5.644 1.00 0.00 C ATOM 0 H THR A 29 -5.969 8.229 -2.904 1.00 0.00 H new ATOM 0 HA THR A 29 -7.153 5.565 -2.962 1.00 0.00 H new ATOM 0 HB THR A 29 -6.301 7.375 -5.247 1.00 0.00 H new ATOM 0 HG1 THR A 29 -8.581 8.033 -5.192 1.00 0.00 H new ATOM 0 HG21 THR A 29 -8.019 6.138 -6.540 1.00 0.00 H new ATOM 0 HG22 THR A 29 -6.748 5.054 -5.926 1.00 0.00 H new ATOM 0 HG23 THR A 29 -8.335 5.108 -5.123 1.00 0.00 H new ATOM 125 N VAL A 30 -5.223 4.153 -3.813 1.00 0.00 N ATOM 126 CA VAL A 30 -4.084 3.265 -4.095 1.00 0.00 C ATOM 127 C VAL A 30 -4.403 2.393 -5.319 1.00 0.00 C ATOM 128 O VAL A 30 -5.418 1.690 -5.344 1.00 0.00 O ATOM 129 CB VAL A 30 -3.751 2.368 -2.842 1.00 0.00 C ATOM 130 CG1 VAL A 30 -2.709 1.271 -3.153 1.00 0.00 C ATOM 131 CG2 VAL A 30 -3.274 3.238 -1.658 1.00 0.00 C ATOM 0 H VAL A 30 -6.105 3.653 -3.699 1.00 0.00 H new ATOM 0 HA VAL A 30 -3.205 3.873 -4.311 1.00 0.00 H new ATOM 0 HB VAL A 30 -4.676 1.862 -2.567 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -2.519 0.685 -2.254 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -3.091 0.618 -3.938 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -1.781 1.735 -3.487 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -3.050 2.599 -0.804 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -2.377 3.786 -1.947 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -4.058 3.944 -1.386 1.00 0.00 H new ATOM 141 N LYS A 31 -3.520 2.449 -6.320 1.00 0.00 N ATOM 142 CA LYS A 31 -3.646 1.701 -7.574 1.00 0.00 C ATOM 143 C LYS A 31 -2.784 0.438 -7.461 1.00 0.00 C ATOM 144 O LYS A 31 -1.561 0.516 -7.291 1.00 0.00 O ATOM 145 CB LYS A 31 -3.214 2.604 -8.773 1.00 0.00 C ATOM 146 CG LYS A 31 -3.502 2.042 -10.198 1.00 0.00 C ATOM 147 CD LYS A 31 -2.440 1.029 -10.707 1.00 0.00 C ATOM 148 CE LYS A 31 -2.806 0.413 -12.059 1.00 0.00 C ATOM 149 NZ LYS A 31 -4.096 -0.312 -11.999 1.00 0.00 N ATOM 0 H LYS A 31 -2.681 3.027 -6.280 1.00 0.00 H new ATOM 0 HA LYS A 31 -4.679 1.405 -7.755 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -3.718 3.566 -8.676 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -2.144 2.795 -8.690 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -4.478 1.558 -10.195 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -3.561 2.874 -10.900 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -1.477 1.532 -10.791 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -2.321 0.234 -9.971 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -2.864 1.198 -12.813 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -2.018 -0.272 -12.372 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -4.214 -0.882 -12.861 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -4.105 -0.936 -11.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -4.876 0.372 -11.926 1.00 0.00 H new ATOM 163 N THR A 32 -3.444 -0.713 -7.539 1.00 0.00 N ATOM 164 CA THR A 32 -2.810 -2.036 -7.488 1.00 0.00 C ATOM 165 C THR A 32 -2.835 -2.657 -8.900 1.00 0.00 C ATOM 166 O THR A 32 -3.555 -2.149 -9.774 1.00 0.00 O ATOM 167 CB THR A 32 -3.581 -2.932 -6.459 1.00 0.00 C ATOM 168 OG1 THR A 32 -4.902 -3.237 -6.937 1.00 0.00 O ATOM 169 CG2 THR A 32 -3.691 -2.221 -5.106 1.00 0.00 C ATOM 0 H THR A 32 -4.458 -0.758 -7.642 1.00 0.00 H new ATOM 0 HA THR A 32 -1.772 -1.955 -7.164 1.00 0.00 H new ATOM 0 HB THR A 32 -3.020 -3.859 -6.340 1.00 0.00 H new ATOM 0 HG1 THR A 32 -5.271 -2.455 -7.399 1.00 0.00 H new ATOM 0 HG21 THR A 32 -4.229 -2.857 -4.403 1.00 0.00 H new ATOM 0 HG22 THR A 32 -2.692 -2.017 -4.720 1.00 0.00 H new ATOM 0 HG23 THR A 32 -4.230 -1.282 -5.231 1.00 0.00 H new ATOM 177 N PRO A 33 -2.037 -3.743 -9.180 1.00 0.00 N ATOM 178 CA PRO A 33 -2.059 -4.429 -10.500 1.00 0.00 C ATOM 179 C PRO A 33 -3.459 -4.976 -10.879 1.00 0.00 C ATOM 180 O PRO A 33 -3.758 -5.155 -12.061 1.00 0.00 O ATOM 181 CB PRO A 33 -1.006 -5.560 -10.335 1.00 0.00 C ATOM 182 CG PRO A 33 -0.867 -5.743 -8.853 1.00 0.00 C ATOM 183 CD PRO A 33 -1.024 -4.364 -8.276 1.00 0.00 C ATOM 0 HA PRO A 33 -1.828 -3.750 -11.321 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -1.335 -6.480 -10.818 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -0.055 -5.284 -10.790 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -1.627 -6.422 -8.466 1.00 0.00 H new ATOM 0 HG3 PRO A 33 0.103 -6.170 -8.597 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -1.368 -4.394 -7.242 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -0.084 -3.813 -8.283 1.00 0.00 H new ATOM 191 N LYS A 34 -4.313 -5.207 -9.861 1.00 0.00 N ATOM 192 CA LYS A 34 -5.688 -5.697 -10.056 1.00 0.00 C ATOM 193 C LYS A 34 -6.653 -4.510 -10.230 1.00 0.00 C ATOM 194 O LYS A 34 -7.211 -4.301 -11.311 1.00 0.00 O ATOM 195 CB LYS A 34 -6.167 -6.579 -8.860 1.00 0.00 C ATOM 196 CG LYS A 34 -5.418 -7.914 -8.643 1.00 0.00 C ATOM 197 CD LYS A 34 -4.026 -7.752 -7.985 1.00 0.00 C ATOM 198 CE LYS A 34 -3.411 -9.101 -7.590 1.00 0.00 C ATOM 199 NZ LYS A 34 -4.270 -9.826 -6.621 1.00 0.00 N ATOM 0 H LYS A 34 -4.067 -5.058 -8.882 1.00 0.00 H new ATOM 0 HA LYS A 34 -5.688 -6.314 -10.955 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -6.084 -5.989 -7.947 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -7.225 -6.801 -9.002 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -6.030 -8.566 -8.020 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -5.299 -8.413 -9.605 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -3.357 -7.238 -8.675 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -4.116 -7.122 -7.100 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -3.269 -9.713 -8.481 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -2.425 -8.939 -7.154 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -3.703 -10.541 -6.122 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -4.662 -9.152 -5.932 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -5.048 -10.294 -7.129 1.00 0.00 H new ATOM 213 N GLU A 35 -6.812 -3.719 -9.156 1.00 0.00 N ATOM 214 CA GLU A 35 -7.882 -2.701 -9.042 1.00 0.00 C ATOM 215 C GLU A 35 -7.326 -1.343 -8.564 1.00 0.00 C ATOM 216 O GLU A 35 -6.116 -1.122 -8.557 1.00 0.00 O ATOM 217 CB GLU A 35 -8.959 -3.210 -8.040 1.00 0.00 C ATOM 218 CG GLU A 35 -8.444 -3.392 -6.587 1.00 0.00 C ATOM 219 CD GLU A 35 -9.573 -3.629 -5.578 1.00 0.00 C ATOM 220 OE1 GLU A 35 -10.264 -2.654 -5.210 1.00 0.00 O ATOM 221 OE2 GLU A 35 -9.788 -4.788 -5.154 1.00 0.00 O ATOM 0 H GLU A 35 -6.204 -3.764 -8.338 1.00 0.00 H new ATOM 0 HA GLU A 35 -8.322 -2.550 -10.028 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -9.792 -2.507 -8.032 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -9.349 -4.163 -8.397 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -7.753 -4.234 -6.555 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -7.881 -2.506 -6.293 1.00 0.00 H new ATOM 228 N LYS A 36 -8.246 -0.441 -8.179 1.00 0.00 N ATOM 229 CA LYS A 36 -7.939 0.823 -7.498 1.00 0.00 C ATOM 230 C LYS A 36 -8.897 0.964 -6.299 1.00 0.00 C ATOM 231 O LYS A 36 -10.109 0.784 -6.447 1.00 0.00 O ATOM 232 CB LYS A 36 -8.071 2.020 -8.483 1.00 0.00 C ATOM 233 CG LYS A 36 -9.411 2.075 -9.261 1.00 0.00 C ATOM 234 CD LYS A 36 -9.506 3.282 -10.226 1.00 0.00 C ATOM 235 CE LYS A 36 -9.491 4.638 -9.500 1.00 0.00 C ATOM 236 NZ LYS A 36 -10.657 4.809 -8.600 1.00 0.00 N ATOM 0 H LYS A 36 -9.244 -0.576 -8.337 1.00 0.00 H new ATOM 0 HA LYS A 36 -6.910 0.823 -7.139 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -7.953 2.948 -7.923 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -7.252 1.974 -9.201 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -9.532 1.153 -9.830 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -10.235 2.121 -8.549 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -8.674 3.244 -10.929 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -10.422 3.200 -10.811 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -8.572 4.727 -8.921 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -9.483 5.442 -10.236 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -10.667 5.779 -8.225 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -11.534 4.634 -9.131 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -10.589 4.134 -7.812 1.00 0.00 H new ATOM 250 N GLU A 37 -8.347 1.269 -5.114 1.00 0.00 N ATOM 251 CA GLU A 37 -9.111 1.339 -3.855 1.00 0.00 C ATOM 252 C GLU A 37 -8.711 2.585 -3.051 1.00 0.00 C ATOM 253 O GLU A 37 -7.528 2.808 -2.796 1.00 0.00 O ATOM 254 CB GLU A 37 -8.860 0.059 -3.017 1.00 0.00 C ATOM 255 CG GLU A 37 -9.632 0.003 -1.686 1.00 0.00 C ATOM 256 CD GLU A 37 -11.162 0.031 -1.856 1.00 0.00 C ATOM 257 OE1 GLU A 37 -11.747 -1.010 -2.226 1.00 0.00 O ATOM 258 OE2 GLU A 37 -11.791 1.094 -1.637 1.00 0.00 O ATOM 0 H GLU A 37 -7.355 1.475 -5.000 1.00 0.00 H new ATOM 0 HA GLU A 37 -10.173 1.409 -4.092 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -9.131 -0.810 -3.616 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -7.793 -0.019 -2.807 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -9.351 -0.904 -1.151 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -9.329 0.846 -1.065 1.00 0.00 H new ATOM 265 N GLU A 38 -9.714 3.360 -2.614 1.00 0.00 N ATOM 266 CA GLU A 38 -9.512 4.624 -1.911 1.00 0.00 C ATOM 267 C GLU A 38 -9.677 4.405 -0.402 1.00 0.00 C ATOM 268 O GLU A 38 -10.753 4.011 0.069 1.00 0.00 O ATOM 269 CB GLU A 38 -10.508 5.692 -2.420 1.00 0.00 C ATOM 270 CG GLU A 38 -10.365 7.065 -1.728 1.00 0.00 C ATOM 271 CD GLU A 38 -11.421 8.081 -2.174 1.00 0.00 C ATOM 272 OE1 GLU A 38 -12.592 7.940 -1.763 1.00 0.00 O ATOM 273 OE2 GLU A 38 -11.094 9.019 -2.931 1.00 0.00 O ATOM 0 H GLU A 38 -10.697 3.120 -2.743 1.00 0.00 H new ATOM 0 HA GLU A 38 -8.502 4.984 -2.108 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -10.369 5.821 -3.493 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -11.524 5.326 -2.272 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -10.435 6.929 -0.649 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -9.373 7.467 -1.935 1.00 0.00 H new ATOM 280 N PHE A 39 -8.586 4.629 0.330 1.00 0.00 N ATOM 281 CA PHE A 39 -8.552 4.599 1.797 1.00 0.00 C ATOM 282 C PHE A 39 -8.881 5.994 2.360 1.00 0.00 C ATOM 283 O PHE A 39 -8.841 7.000 1.634 1.00 0.00 O ATOM 284 CB PHE A 39 -7.160 4.135 2.290 1.00 0.00 C ATOM 285 CG PHE A 39 -6.769 2.742 1.800 1.00 0.00 C ATOM 286 CD1 PHE A 39 -6.133 2.566 0.572 1.00 0.00 C ATOM 287 CD2 PHE A 39 -7.062 1.611 2.557 1.00 0.00 C ATOM 288 CE1 PHE A 39 -5.791 1.303 0.124 1.00 0.00 C ATOM 289 CE2 PHE A 39 -6.722 0.352 2.107 1.00 0.00 C ATOM 290 CZ PHE A 39 -6.090 0.199 0.888 1.00 0.00 C ATOM 0 H PHE A 39 -7.680 4.841 -0.087 1.00 0.00 H new ATOM 0 HA PHE A 39 -9.300 3.891 2.153 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -6.409 4.852 1.958 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -7.149 4.144 3.380 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -5.904 3.428 -0.038 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -7.562 1.721 3.508 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -5.290 1.184 -0.825 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -6.950 -0.515 2.709 1.00 0.00 H new ATOM 0 HZ PHE A 39 -5.831 -0.788 0.535 1.00 0.00 H new ATOM 300 N ALA A 40 -9.215 6.034 3.653 1.00 0.00 N ATOM 301 CA ALA A 40 -9.518 7.270 4.379 1.00 0.00 C ATOM 302 C ALA A 40 -8.724 7.278 5.689 1.00 0.00 C ATOM 303 O ALA A 40 -9.003 6.484 6.589 1.00 0.00 O ATOM 304 CB ALA A 40 -11.029 7.349 4.633 1.00 0.00 C ATOM 0 H ALA A 40 -9.283 5.197 4.232 1.00 0.00 H new ATOM 0 HA ALA A 40 -9.229 8.144 3.795 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -11.260 8.267 5.173 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -11.559 7.346 3.680 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -11.344 6.490 5.226 1.00 0.00 H new ATOM 310 N VAL A 41 -7.726 8.170 5.773 1.00 0.00 N ATOM 311 CA VAL A 41 -6.770 8.254 6.897 1.00 0.00 C ATOM 312 C VAL A 41 -6.749 9.701 7.424 1.00 0.00 C ATOM 313 O VAL A 41 -6.844 10.633 6.629 1.00 0.00 O ATOM 314 CB VAL A 41 -5.323 7.787 6.468 1.00 0.00 C ATOM 315 CG1 VAL A 41 -5.326 6.311 6.005 1.00 0.00 C ATOM 316 CG2 VAL A 41 -4.700 8.710 5.387 1.00 0.00 C ATOM 0 H VAL A 41 -7.554 8.868 5.050 1.00 0.00 H new ATOM 0 HA VAL A 41 -7.095 7.580 7.689 1.00 0.00 H new ATOM 0 HB VAL A 41 -4.692 7.865 7.353 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -4.317 6.018 5.716 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -5.669 5.675 6.821 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -5.995 6.199 5.151 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -3.706 8.346 5.127 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -5.331 8.708 4.499 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -4.624 9.726 5.775 1.00 0.00 H new ATOM 326 N PRO A 42 -6.665 9.931 8.768 1.00 0.00 N ATOM 327 CA PRO A 42 -6.792 11.283 9.365 1.00 0.00 C ATOM 328 C PRO A 42 -5.480 12.104 9.309 1.00 0.00 C ATOM 329 O PRO A 42 -5.035 12.649 10.324 1.00 0.00 O ATOM 330 CB PRO A 42 -7.227 10.947 10.809 1.00 0.00 C ATOM 331 CG PRO A 42 -6.502 9.676 11.122 1.00 0.00 C ATOM 332 CD PRO A 42 -6.448 8.900 9.819 1.00 0.00 C ATOM 0 HA PRO A 42 -7.492 11.927 8.832 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -6.955 11.742 11.503 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -8.307 10.818 10.880 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -5.499 9.880 11.498 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -7.022 9.109 11.894 1.00 0.00 H new ATOM 0 HD2 PRO A 42 -5.488 8.400 9.693 1.00 0.00 H new ATOM 0 HD3 PRO A 42 -7.217 8.128 9.784 1.00 0.00 H new ATOM 340 N GLU A 43 -4.860 12.170 8.102 1.00 0.00 N ATOM 341 CA GLU A 43 -3.685 13.037 7.800 1.00 0.00 C ATOM 342 C GLU A 43 -2.433 12.696 8.641 1.00 0.00 C ATOM 343 O GLU A 43 -1.425 13.398 8.564 1.00 0.00 O ATOM 344 CB GLU A 43 -4.056 14.541 7.986 1.00 0.00 C ATOM 345 CG GLU A 43 -5.267 15.005 7.164 1.00 0.00 C ATOM 346 CD GLU A 43 -5.664 16.459 7.466 1.00 0.00 C ATOM 347 OE1 GLU A 43 -6.353 16.693 8.481 1.00 0.00 O ATOM 348 OE2 GLU A 43 -5.281 17.376 6.709 1.00 0.00 O ATOM 0 H GLU A 43 -5.164 11.617 7.300 1.00 0.00 H new ATOM 0 HA GLU A 43 -3.425 12.842 6.759 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -4.258 14.724 9.041 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -3.194 15.151 7.715 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -5.040 14.907 6.102 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -6.114 14.351 7.370 1.00 0.00 H new ATOM 355 N ASN A 44 -2.496 11.598 9.407 1.00 0.00 N ATOM 356 CA ASN A 44 -1.475 11.232 10.408 1.00 0.00 C ATOM 357 C ASN A 44 -0.749 9.958 9.964 1.00 0.00 C ATOM 358 O ASN A 44 0.430 9.758 10.299 1.00 0.00 O ATOM 359 CB ASN A 44 -2.148 11.040 11.794 1.00 0.00 C ATOM 360 CG ASN A 44 -1.177 10.615 12.903 1.00 0.00 C ATOM 361 OD1 ASN A 44 -0.994 9.428 13.159 1.00 0.00 O ATOM 362 ND2 ASN A 44 -0.538 11.575 13.553 1.00 0.00 N ATOM 0 H ASN A 44 -3.264 10.929 9.351 1.00 0.00 H new ATOM 0 HA ASN A 44 -0.739 12.031 10.493 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -2.631 11.973 12.085 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -2.933 10.289 11.705 1.00 0.00 H new ATOM 0 HD21 ASN A 44 0.127 11.337 14.289 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -0.711 12.552 13.318 1.00 0.00 H new ATOM 369 N SER A 45 -1.469 9.097 9.219 1.00 0.00 N ATOM 370 CA SER A 45 -0.920 7.856 8.681 1.00 0.00 C ATOM 371 C SER A 45 0.238 8.141 7.710 1.00 0.00 C ATOM 372 O SER A 45 0.014 8.532 6.555 1.00 0.00 O ATOM 373 CB SER A 45 -2.024 7.057 7.971 1.00 0.00 C ATOM 374 OG SER A 45 -3.147 6.878 8.814 1.00 0.00 O ATOM 0 H SER A 45 -2.448 9.251 8.978 1.00 0.00 H new ATOM 0 HA SER A 45 -0.529 7.266 9.510 1.00 0.00 H new ATOM 0 HB2 SER A 45 -2.327 7.578 7.063 1.00 0.00 H new ATOM 0 HB3 SER A 45 -1.635 6.085 7.667 1.00 0.00 H new ATOM 0 HG SER A 45 -3.434 5.941 8.783 1.00 0.00 H new ATOM 380 N SER A 46 1.466 7.990 8.220 1.00 0.00 N ATOM 381 CA SER A 46 2.684 7.947 7.403 1.00 0.00 C ATOM 382 C SER A 46 2.651 6.706 6.499 1.00 0.00 C ATOM 383 O SER A 46 1.767 5.869 6.648 1.00 0.00 O ATOM 384 CB SER A 46 3.909 7.888 8.337 1.00 0.00 C ATOM 385 OG SER A 46 3.851 6.748 9.190 1.00 0.00 O ATOM 0 H SER A 46 1.643 7.893 9.220 1.00 0.00 H new ATOM 0 HA SER A 46 2.746 8.837 6.777 1.00 0.00 H new ATOM 0 HB2 SER A 46 4.822 7.855 7.742 1.00 0.00 H new ATOM 0 HB3 SER A 46 3.954 8.795 8.940 1.00 0.00 H new ATOM 0 HG SER A 46 4.436 6.888 9.964 1.00 0.00 H new ATOM 391 N VAL A 47 3.624 6.565 5.587 1.00 0.00 N ATOM 392 CA VAL A 47 3.776 5.324 4.793 1.00 0.00 C ATOM 393 C VAL A 47 3.946 4.102 5.733 1.00 0.00 C ATOM 394 O VAL A 47 3.397 3.029 5.469 1.00 0.00 O ATOM 395 CB VAL A 47 4.988 5.443 3.807 1.00 0.00 C ATOM 396 CG1 VAL A 47 5.265 4.120 3.050 1.00 0.00 C ATOM 397 CG2 VAL A 47 4.767 6.624 2.828 1.00 0.00 C ATOM 0 H VAL A 47 4.315 7.285 5.378 1.00 0.00 H new ATOM 0 HA VAL A 47 2.873 5.178 4.200 1.00 0.00 H new ATOM 0 HB VAL A 47 5.879 5.646 4.401 1.00 0.00 H new ATOM 0 HG11 VAL A 47 6.114 4.255 2.380 1.00 0.00 H new ATOM 0 HG12 VAL A 47 5.491 3.331 3.767 1.00 0.00 H new ATOM 0 HG13 VAL A 47 4.385 3.842 2.470 1.00 0.00 H new ATOM 0 HG21 VAL A 47 5.616 6.697 2.148 1.00 0.00 H new ATOM 0 HG22 VAL A 47 3.856 6.455 2.254 1.00 0.00 H new ATOM 0 HG23 VAL A 47 4.674 7.552 3.392 1.00 0.00 H new ATOM 407 N GLN A 48 4.638 4.342 6.869 1.00 0.00 N ATOM 408 CA GLN A 48 4.859 3.347 7.944 1.00 0.00 C ATOM 409 C GLN A 48 3.531 2.849 8.564 1.00 0.00 C ATOM 410 O GLN A 48 3.421 1.683 8.948 1.00 0.00 O ATOM 411 CB GLN A 48 5.750 3.975 9.050 1.00 0.00 C ATOM 412 CG GLN A 48 6.110 3.015 10.207 1.00 0.00 C ATOM 413 CD GLN A 48 7.027 3.623 11.274 1.00 0.00 C ATOM 414 OE1 GLN A 48 6.981 4.817 11.550 1.00 0.00 O ATOM 415 NE2 GLN A 48 7.860 2.800 11.887 1.00 0.00 N ATOM 0 H GLN A 48 5.066 5.246 7.068 1.00 0.00 H new ATOM 0 HA GLN A 48 5.355 2.483 7.501 1.00 0.00 H new ATOM 0 HB2 GLN A 48 6.672 4.336 8.594 1.00 0.00 H new ATOM 0 HB3 GLN A 48 5.237 4.844 9.462 1.00 0.00 H new ATOM 0 HG2 GLN A 48 5.189 2.681 10.685 1.00 0.00 H new ATOM 0 HG3 GLN A 48 6.593 2.131 9.792 1.00 0.00 H new ATOM 0 HE21 GLN A 48 7.876 1.811 11.637 1.00 0.00 H new ATOM 0 HE22 GLN A 48 8.486 3.154 12.610 1.00 0.00 H new ATOM 424 N GLN A 49 2.537 3.747 8.680 1.00 0.00 N ATOM 425 CA GLN A 49 1.221 3.415 9.278 1.00 0.00 C ATOM 426 C GLN A 49 0.177 3.058 8.195 1.00 0.00 C ATOM 427 O GLN A 49 -0.824 2.385 8.477 1.00 0.00 O ATOM 428 CB GLN A 49 0.715 4.599 10.158 1.00 0.00 C ATOM 429 CG GLN A 49 -0.594 4.302 10.929 1.00 0.00 C ATOM 430 CD GLN A 49 -0.479 3.102 11.885 1.00 0.00 C ATOM 431 OE1 GLN A 49 0.561 2.873 12.494 1.00 0.00 O ATOM 432 NE2 GLN A 49 -1.531 2.307 11.988 1.00 0.00 N ATOM 0 H GLN A 49 2.616 4.715 8.367 1.00 0.00 H new ATOM 0 HA GLN A 49 1.352 2.536 9.909 1.00 0.00 H new ATOM 0 HB2 GLN A 49 1.493 4.863 10.874 1.00 0.00 H new ATOM 0 HB3 GLN A 49 0.559 5.470 9.521 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -0.880 5.186 11.499 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -1.394 4.112 10.213 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -2.384 2.520 11.471 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -1.489 1.481 12.585 1.00 0.00 H new ATOM 441 N PHE A 50 0.431 3.474 6.951 1.00 0.00 N ATOM 442 CA PHE A 50 -0.561 3.386 5.869 1.00 0.00 C ATOM 443 C PHE A 50 -0.601 1.982 5.244 1.00 0.00 C ATOM 444 O PHE A 50 -1.688 1.449 4.983 1.00 0.00 O ATOM 445 CB PHE A 50 -0.277 4.464 4.798 1.00 0.00 C ATOM 446 CG PHE A 50 -1.321 4.535 3.690 1.00 0.00 C ATOM 447 CD1 PHE A 50 -2.660 4.764 3.995 1.00 0.00 C ATOM 448 CD2 PHE A 50 -0.970 4.369 2.354 1.00 0.00 C ATOM 449 CE1 PHE A 50 -3.611 4.826 3.001 1.00 0.00 C ATOM 450 CE2 PHE A 50 -1.919 4.436 1.361 1.00 0.00 C ATOM 451 CZ PHE A 50 -3.243 4.657 1.686 1.00 0.00 C ATOM 0 H PHE A 50 1.322 3.879 6.664 1.00 0.00 H new ATOM 0 HA PHE A 50 -1.545 3.571 6.299 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -0.215 5.437 5.286 1.00 0.00 H new ATOM 0 HB3 PHE A 50 0.698 4.268 4.351 1.00 0.00 H new ATOM 0 HD1 PHE A 50 -2.957 4.895 5.025 1.00 0.00 H new ATOM 0 HD2 PHE A 50 0.062 4.185 2.093 1.00 0.00 H new ATOM 0 HE1 PHE A 50 -4.645 5.007 3.253 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -1.629 4.316 0.328 1.00 0.00 H new ATOM 0 HZ PHE A 50 -3.990 4.697 0.907 1.00 0.00 H new ATOM 461 N LYS A 51 0.588 1.371 5.022 1.00 0.00 N ATOM 462 CA LYS A 51 0.682 0.013 4.417 1.00 0.00 C ATOM 463 C LYS A 51 0.128 -1.060 5.388 1.00 0.00 C ATOM 464 O LYS A 51 -0.230 -2.168 4.975 1.00 0.00 O ATOM 465 CB LYS A 51 2.133 -0.313 3.912 1.00 0.00 C ATOM 466 CG LYS A 51 3.138 -0.945 4.917 1.00 0.00 C ATOM 467 CD LYS A 51 3.430 -0.066 6.154 1.00 0.00 C ATOM 468 CE LYS A 51 4.615 -0.577 6.990 1.00 0.00 C ATOM 469 NZ LYS A 51 4.441 -1.984 7.396 1.00 0.00 N ATOM 0 H LYS A 51 1.490 1.790 5.249 1.00 0.00 H new ATOM 0 HA LYS A 51 0.052 -0.002 3.527 1.00 0.00 H new ATOM 0 HB2 LYS A 51 2.045 -0.988 3.061 1.00 0.00 H new ATOM 0 HB3 LYS A 51 2.572 0.613 3.541 1.00 0.00 H new ATOM 0 HG2 LYS A 51 2.745 -1.905 5.251 1.00 0.00 H new ATOM 0 HG3 LYS A 51 4.075 -1.147 4.399 1.00 0.00 H new ATOM 0 HD2 LYS A 51 3.636 0.953 5.828 1.00 0.00 H new ATOM 0 HD3 LYS A 51 2.540 -0.026 6.782 1.00 0.00 H new ATOM 0 HE2 LYS A 51 5.535 -0.478 6.413 1.00 0.00 H new ATOM 0 HE3 LYS A 51 4.727 0.045 7.878 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 5.056 -2.189 8.210 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 3.449 -2.149 7.661 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 4.696 -2.608 6.604 1.00 0.00 H new ATOM 483 N GLU A 52 0.052 -0.677 6.677 1.00 0.00 N ATOM 484 CA GLU A 52 -0.629 -1.439 7.735 1.00 0.00 C ATOM 485 C GLU A 52 -2.133 -1.571 7.409 1.00 0.00 C ATOM 486 O GLU A 52 -2.712 -2.650 7.492 1.00 0.00 O ATOM 487 CB GLU A 52 -0.454 -0.705 9.094 1.00 0.00 C ATOM 488 CG GLU A 52 0.999 -0.466 9.547 1.00 0.00 C ATOM 489 CD GLU A 52 1.667 -1.724 10.110 1.00 0.00 C ATOM 490 OE1 GLU A 52 1.325 -2.126 11.235 1.00 0.00 O ATOM 491 OE2 GLU A 52 2.540 -2.310 9.447 1.00 0.00 O ATOM 0 H GLU A 52 0.472 0.189 7.016 1.00 0.00 H new ATOM 0 HA GLU A 52 -0.191 -2.435 7.797 1.00 0.00 H new ATOM 0 HB2 GLU A 52 -0.958 0.259 9.032 1.00 0.00 H new ATOM 0 HB3 GLU A 52 -0.964 -1.282 9.865 1.00 0.00 H new ATOM 0 HG2 GLU A 52 1.581 -0.100 8.701 1.00 0.00 H new ATOM 0 HG3 GLU A 52 1.013 0.316 10.306 1.00 0.00 H new ATOM 498 N GLU A 53 -2.738 -0.437 7.023 1.00 0.00 N ATOM 499 CA GLU A 53 -4.181 -0.337 6.707 1.00 0.00 C ATOM 500 C GLU A 53 -4.513 -0.915 5.323 1.00 0.00 C ATOM 501 O GLU A 53 -5.663 -1.263 5.047 1.00 0.00 O ATOM 502 CB GLU A 53 -4.604 1.145 6.802 1.00 0.00 C ATOM 503 CG GLU A 53 -4.410 1.740 8.211 1.00 0.00 C ATOM 504 CD GLU A 53 -4.620 3.253 8.270 1.00 0.00 C ATOM 505 OE1 GLU A 53 -5.781 3.703 8.193 1.00 0.00 O ATOM 506 OE2 GLU A 53 -3.631 3.995 8.407 1.00 0.00 O ATOM 0 H GLU A 53 -2.240 0.447 6.919 1.00 0.00 H new ATOM 0 HA GLU A 53 -4.740 -0.932 7.429 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -4.026 1.728 6.085 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -5.652 1.237 6.517 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -5.105 1.258 8.899 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -3.404 1.507 8.559 1.00 0.00 H new ATOM 513 N ILE A 54 -3.499 -0.990 4.449 1.00 0.00 N ATOM 514 CA ILE A 54 -3.618 -1.678 3.149 1.00 0.00 C ATOM 515 C ILE A 54 -3.652 -3.214 3.353 1.00 0.00 C ATOM 516 O ILE A 54 -4.305 -3.944 2.593 1.00 0.00 O ATOM 517 CB ILE A 54 -2.433 -1.282 2.190 1.00 0.00 C ATOM 518 CG1 ILE A 54 -2.397 0.262 1.954 1.00 0.00 C ATOM 519 CG2 ILE A 54 -2.520 -2.029 0.841 1.00 0.00 C ATOM 520 CD1 ILE A 54 -1.245 0.740 1.084 1.00 0.00 C ATOM 0 H ILE A 54 -2.580 -0.581 4.618 1.00 0.00 H new ATOM 0 HA ILE A 54 -4.552 -1.363 2.684 1.00 0.00 H new ATOM 0 HB ILE A 54 -1.506 -1.581 2.680 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -3.336 0.568 1.492 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -2.338 0.763 2.920 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -1.686 -1.731 0.205 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -2.476 -3.104 1.017 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -3.460 -1.781 0.347 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -1.298 1.823 0.973 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -0.299 0.469 1.552 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -1.312 0.271 0.102 1.00 0.00 H new ATOM 532 N SER A 55 -2.954 -3.675 4.408 1.00 0.00 N ATOM 533 CA SER A 55 -2.801 -5.107 4.732 1.00 0.00 C ATOM 534 C SER A 55 -4.153 -5.824 4.935 1.00 0.00 C ATOM 535 O SER A 55 -4.296 -6.981 4.542 1.00 0.00 O ATOM 536 CB SER A 55 -1.903 -5.271 5.980 1.00 0.00 C ATOM 537 OG SER A 55 -1.737 -6.634 6.363 1.00 0.00 O ATOM 0 H SER A 55 -2.476 -3.059 5.066 1.00 0.00 H new ATOM 0 HA SER A 55 -2.326 -5.583 3.875 1.00 0.00 H new ATOM 0 HB2 SER A 55 -0.925 -4.833 5.779 1.00 0.00 H new ATOM 0 HB3 SER A 55 -2.337 -4.715 6.811 1.00 0.00 H new ATOM 0 HG SER A 55 -1.592 -7.183 5.564 1.00 0.00 H new ATOM 543 N LYS A 56 -5.132 -5.133 5.550 1.00 0.00 N ATOM 544 CA LYS A 56 -6.482 -5.698 5.787 1.00 0.00 C ATOM 545 C LYS A 56 -7.279 -5.797 4.471 1.00 0.00 C ATOM 546 O LYS A 56 -8.017 -6.761 4.250 1.00 0.00 O ATOM 547 CB LYS A 56 -7.270 -4.838 6.828 1.00 0.00 C ATOM 548 CG LYS A 56 -7.616 -3.398 6.367 1.00 0.00 C ATOM 549 CD LYS A 56 -8.465 -2.573 7.372 1.00 0.00 C ATOM 550 CE LYS A 56 -7.710 -2.158 8.655 1.00 0.00 C ATOM 551 NZ LYS A 56 -7.468 -3.294 9.586 1.00 0.00 N ATOM 0 H LYS A 56 -5.016 -4.180 5.894 1.00 0.00 H new ATOM 0 HA LYS A 56 -6.354 -6.703 6.190 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -8.197 -5.356 7.076 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -6.683 -4.778 7.745 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -6.687 -2.862 6.173 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -8.154 -3.455 5.421 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -8.827 -1.675 6.872 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -9.342 -3.157 7.653 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -6.754 -1.713 8.379 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -8.282 -1.388 9.173 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -7.647 -2.986 10.563 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -8.106 -4.080 9.348 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -6.481 -3.611 9.498 1.00 0.00 H new ATOM 565 N ARG A 57 -7.071 -4.799 3.600 1.00 0.00 N ATOM 566 CA ARG A 57 -7.890 -4.571 2.404 1.00 0.00 C ATOM 567 C ARG A 57 -7.710 -5.684 1.364 1.00 0.00 C ATOM 568 O ARG A 57 -8.688 -6.217 0.831 1.00 0.00 O ATOM 569 CB ARG A 57 -7.518 -3.205 1.785 1.00 0.00 C ATOM 570 CG ARG A 57 -8.407 -2.743 0.607 1.00 0.00 C ATOM 571 CD ARG A 57 -9.823 -2.325 1.038 1.00 0.00 C ATOM 572 NE ARG A 57 -10.685 -3.460 1.402 1.00 0.00 N ATOM 573 CZ ARG A 57 -11.852 -3.349 2.052 1.00 0.00 C ATOM 574 NH1 ARG A 57 -12.255 -2.183 2.544 1.00 0.00 N ATOM 575 NH2 ARG A 57 -12.594 -4.426 2.237 1.00 0.00 N ATOM 0 H ARG A 57 -6.319 -4.119 3.709 1.00 0.00 H new ATOM 0 HA ARG A 57 -8.938 -4.574 2.705 1.00 0.00 H new ATOM 0 HB2 ARG A 57 -7.560 -2.448 2.568 1.00 0.00 H new ATOM 0 HB3 ARG A 57 -6.485 -3.251 1.441 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -7.925 -1.904 0.105 1.00 0.00 H new ATOM 0 HG3 ARG A 57 -8.480 -3.550 -0.122 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -9.750 -1.647 1.888 1.00 0.00 H new ATOM 0 HD3 ARG A 57 -10.292 -1.769 0.226 1.00 0.00 H new ATOM 0 HE ARG A 57 -10.373 -4.396 1.142 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -11.673 -1.353 2.430 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -13.146 -2.118 3.036 1.00 0.00 H new ATOM 0 HH21 ARG A 57 -12.277 -5.330 1.887 1.00 0.00 H new ATOM 0 HH22 ARG A 57 -13.484 -4.354 2.730 1.00 0.00 H new ATOM 589 N PHE A 58 -6.440 -6.008 1.081 1.00 0.00 N ATOM 590 CA PHE A 58 -6.064 -7.051 0.103 1.00 0.00 C ATOM 591 C PHE A 58 -5.639 -8.338 0.834 1.00 0.00 C ATOM 592 O PHE A 58 -5.188 -9.295 0.204 1.00 0.00 O ATOM 593 CB PHE A 58 -4.950 -6.506 -0.829 1.00 0.00 C ATOM 594 CG PHE A 58 -5.360 -5.198 -1.519 1.00 0.00 C ATOM 595 CD1 PHE A 58 -6.203 -5.206 -2.630 1.00 0.00 C ATOM 596 CD2 PHE A 58 -4.938 -3.964 -1.027 1.00 0.00 C ATOM 597 CE1 PHE A 58 -6.608 -4.025 -3.225 1.00 0.00 C ATOM 598 CE2 PHE A 58 -5.341 -2.781 -1.627 1.00 0.00 C ATOM 599 CZ PHE A 58 -6.178 -2.813 -2.724 1.00 0.00 C ATOM 0 H PHE A 58 -5.639 -5.556 1.522 1.00 0.00 H new ATOM 0 HA PHE A 58 -6.922 -7.307 -0.518 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -4.042 -6.340 -0.249 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -4.712 -7.255 -1.585 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -6.545 -6.148 -3.032 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -4.287 -3.929 -0.166 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -7.262 -4.051 -4.084 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -5.000 -1.834 -1.236 1.00 0.00 H new ATOM 0 HZ PHE A 58 -6.496 -1.892 -3.189 1.00 0.00 H new ATOM 609 N LYS A 59 -5.815 -8.328 2.191 1.00 0.00 N ATOM 610 CA LYS A 59 -5.580 -9.477 3.108 1.00 0.00 C ATOM 611 C LYS A 59 -4.145 -10.038 2.994 1.00 0.00 C ATOM 612 O LYS A 59 -3.872 -11.177 3.401 1.00 0.00 O ATOM 613 CB LYS A 59 -6.646 -10.601 2.927 1.00 0.00 C ATOM 614 CG LYS A 59 -8.131 -10.168 3.090 1.00 0.00 C ATOM 615 CD LYS A 59 -8.722 -9.526 1.818 1.00 0.00 C ATOM 616 CE LYS A 59 -10.132 -8.979 2.011 1.00 0.00 C ATOM 617 NZ LYS A 59 -10.660 -8.397 0.747 1.00 0.00 N ATOM 0 H LYS A 59 -6.133 -7.495 2.685 1.00 0.00 H new ATOM 0 HA LYS A 59 -5.690 -9.085 4.119 1.00 0.00 H new ATOM 0 HB2 LYS A 59 -6.522 -11.035 1.935 1.00 0.00 H new ATOM 0 HB3 LYS A 59 -6.438 -11.391 3.649 1.00 0.00 H new ATOM 0 HG2 LYS A 59 -8.729 -11.039 3.361 1.00 0.00 H new ATOM 0 HG3 LYS A 59 -8.207 -9.460 3.915 1.00 0.00 H new ATOM 0 HD2 LYS A 59 -8.069 -8.717 1.492 1.00 0.00 H new ATOM 0 HD3 LYS A 59 -8.735 -10.267 1.019 1.00 0.00 H new ATOM 0 HE2 LYS A 59 -10.792 -9.778 2.350 1.00 0.00 H new ATOM 0 HE3 LYS A 59 -10.126 -8.217 2.791 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 -11.660 -8.141 0.874 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 -10.113 -7.547 0.501 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 -10.576 -9.096 -0.019 1.00 0.00 H new ATOM 631 N SER A 60 -3.227 -9.199 2.496 1.00 0.00 N ATOM 632 CA SER A 60 -1.818 -9.561 2.284 1.00 0.00 C ATOM 633 C SER A 60 -0.962 -8.868 3.336 1.00 0.00 C ATOM 634 O SER A 60 -1.354 -7.829 3.859 1.00 0.00 O ATOM 635 CB SER A 60 -1.363 -9.152 0.871 1.00 0.00 C ATOM 636 OG SER A 60 -0.025 -9.570 0.620 1.00 0.00 O ATOM 0 H SER A 60 -3.443 -8.240 2.226 1.00 0.00 H new ATOM 0 HA SER A 60 -1.705 -10.641 2.376 1.00 0.00 H new ATOM 0 HB2 SER A 60 -2.030 -9.593 0.130 1.00 0.00 H new ATOM 0 HB3 SER A 60 -1.435 -8.070 0.762 1.00 0.00 H new ATOM 0 HG SER A 60 0.014 -10.046 -0.236 1.00 0.00 H new ATOM 642 N HIS A 61 0.218 -9.429 3.621 1.00 0.00 N ATOM 643 CA HIS A 61 1.100 -8.916 4.684 1.00 0.00 C ATOM 644 C HIS A 61 1.795 -7.622 4.231 1.00 0.00 C ATOM 645 O HIS A 61 2.042 -7.432 3.037 1.00 0.00 O ATOM 646 CB HIS A 61 2.134 -9.985 5.108 1.00 0.00 C ATOM 647 CG HIS A 61 1.531 -11.154 5.850 1.00 0.00 C ATOM 648 ND1 HIS A 61 1.407 -12.414 5.308 1.00 0.00 N ATOM 649 CD2 HIS A 61 1.037 -11.248 7.112 1.00 0.00 C ATOM 650 CE1 HIS A 61 0.870 -13.224 6.197 1.00 0.00 C ATOM 651 NE2 HIS A 61 0.634 -12.544 7.298 1.00 0.00 N ATOM 0 H HIS A 61 0.589 -10.242 3.130 1.00 0.00 H new ATOM 0 HA HIS A 61 0.487 -8.684 5.555 1.00 0.00 H new ATOM 0 HB2 HIS A 61 2.646 -10.355 4.219 1.00 0.00 H new ATOM 0 HB3 HIS A 61 2.889 -9.517 5.739 1.00 0.00 H new ATOM 0 HD1 HIS A 61 1.688 -12.679 4.364 1.00 0.00 H new ATOM 0 HD2 HIS A 61 0.974 -10.448 7.835 1.00 0.00 H new ATOM 0 HE1 HIS A 61 0.659 -14.272 6.047 1.00 0.00 H new ATOM 660 N THR A 62 2.105 -6.753 5.207 1.00 0.00 N ATOM 661 CA THR A 62 2.702 -5.424 4.968 1.00 0.00 C ATOM 662 C THR A 62 4.077 -5.520 4.282 1.00 0.00 C ATOM 663 O THR A 62 4.441 -4.647 3.496 1.00 0.00 O ATOM 664 CB THR A 62 2.851 -4.648 6.309 1.00 0.00 C ATOM 665 OG1 THR A 62 3.637 -5.419 7.226 1.00 0.00 O ATOM 666 CG2 THR A 62 1.499 -4.340 6.957 1.00 0.00 C ATOM 0 H THR A 62 1.948 -6.953 6.195 1.00 0.00 H new ATOM 0 HA THR A 62 2.027 -4.888 4.301 1.00 0.00 H new ATOM 0 HB THR A 62 3.339 -3.701 6.080 1.00 0.00 H new ATOM 0 HG1 THR A 62 3.731 -4.928 8.069 1.00 0.00 H new ATOM 0 HG21 THR A 62 1.657 -3.798 7.889 1.00 0.00 H new ATOM 0 HG22 THR A 62 0.901 -3.730 6.280 1.00 0.00 H new ATOM 0 HG23 THR A 62 0.974 -5.272 7.164 1.00 0.00 H new ATOM 674 N ASP A 63 4.826 -6.583 4.617 1.00 0.00 N ATOM 675 CA ASP A 63 6.141 -6.880 4.012 1.00 0.00 C ATOM 676 C ASP A 63 6.002 -7.189 2.507 1.00 0.00 C ATOM 677 O ASP A 63 6.891 -6.860 1.712 1.00 0.00 O ATOM 678 CB ASP A 63 6.801 -8.073 4.755 1.00 0.00 C ATOM 679 CG ASP A 63 8.140 -8.531 4.136 1.00 0.00 C ATOM 680 OD1 ASP A 63 9.139 -7.787 4.236 1.00 0.00 O ATOM 681 OD2 ASP A 63 8.198 -9.630 3.537 1.00 0.00 O ATOM 0 H ASP A 63 4.538 -7.266 5.318 1.00 0.00 H new ATOM 0 HA ASP A 63 6.777 -6.000 4.112 1.00 0.00 H new ATOM 0 HB2 ASP A 63 6.970 -7.793 5.795 1.00 0.00 H new ATOM 0 HB3 ASP A 63 6.108 -8.914 4.760 1.00 0.00 H new ATOM 686 N GLN A 64 4.866 -7.802 2.138 1.00 0.00 N ATOM 687 CA GLN A 64 4.606 -8.261 0.767 1.00 0.00 C ATOM 688 C GLN A 64 4.162 -7.091 -0.138 1.00 0.00 C ATOM 689 O GLN A 64 4.582 -6.999 -1.293 1.00 0.00 O ATOM 690 CB GLN A 64 3.549 -9.396 0.774 1.00 0.00 C ATOM 691 CG GLN A 64 3.942 -10.607 1.655 1.00 0.00 C ATOM 692 CD GLN A 64 2.908 -11.741 1.675 1.00 0.00 C ATOM 693 OE1 GLN A 64 2.750 -12.431 2.680 1.00 0.00 O ATOM 694 NE2 GLN A 64 2.233 -11.980 0.564 1.00 0.00 N ATOM 0 H GLN A 64 4.101 -7.993 2.785 1.00 0.00 H new ATOM 0 HA GLN A 64 5.534 -8.657 0.355 1.00 0.00 H new ATOM 0 HB2 GLN A 64 2.599 -8.994 1.127 1.00 0.00 H new ATOM 0 HB3 GLN A 64 3.390 -9.738 -0.248 1.00 0.00 H new ATOM 0 HG2 GLN A 64 4.893 -11.005 1.300 1.00 0.00 H new ATOM 0 HG3 GLN A 64 4.103 -10.261 2.676 1.00 0.00 H new ATOM 0 HE21 GLN A 64 2.380 -11.394 -0.258 1.00 0.00 H new ATOM 0 HE22 GLN A 64 1.565 -12.750 0.529 1.00 0.00 H new ATOM 703 N LEU A 65 3.315 -6.195 0.393 1.00 0.00 N ATOM 704 CA LEU A 65 2.796 -5.037 -0.371 1.00 0.00 C ATOM 705 C LEU A 65 3.679 -3.795 -0.118 1.00 0.00 C ATOM 706 O LEU A 65 3.936 -3.431 1.026 1.00 0.00 O ATOM 707 CB LEU A 65 1.277 -4.809 -0.058 1.00 0.00 C ATOM 708 CG LEU A 65 0.829 -4.724 1.451 1.00 0.00 C ATOM 709 CD1 LEU A 65 0.958 -3.300 2.033 1.00 0.00 C ATOM 710 CD2 LEU A 65 -0.605 -5.272 1.639 1.00 0.00 C ATOM 0 H LEU A 65 2.971 -6.246 1.352 1.00 0.00 H new ATOM 0 HA LEU A 65 2.853 -5.241 -1.440 1.00 0.00 H new ATOM 0 HB2 LEU A 65 0.972 -3.884 -0.548 1.00 0.00 H new ATOM 0 HB3 LEU A 65 0.716 -5.618 -0.526 1.00 0.00 H new ATOM 0 HG LEU A 65 1.516 -5.355 2.014 1.00 0.00 H new ATOM 0 HD11 LEU A 65 0.636 -3.302 3.074 1.00 0.00 H new ATOM 0 HD12 LEU A 65 1.997 -2.976 1.975 1.00 0.00 H new ATOM 0 HD13 LEU A 65 0.332 -2.615 1.461 1.00 0.00 H new ATOM 0 HD21 LEU A 65 -0.887 -5.201 2.689 1.00 0.00 H new ATOM 0 HD22 LEU A 65 -1.300 -4.687 1.036 1.00 0.00 H new ATOM 0 HD23 LEU A 65 -0.640 -6.315 1.324 1.00 0.00 H new ATOM 722 N VAL A 66 4.190 -3.186 -1.206 1.00 0.00 N ATOM 723 CA VAL A 66 5.094 -2.017 -1.148 1.00 0.00 C ATOM 724 C VAL A 66 4.533 -0.876 -2.014 1.00 0.00 C ATOM 725 O VAL A 66 4.020 -1.117 -3.115 1.00 0.00 O ATOM 726 CB VAL A 66 6.569 -2.393 -1.598 1.00 0.00 C ATOM 727 CG1 VAL A 66 7.194 -3.446 -0.648 1.00 0.00 C ATOM 728 CG2 VAL A 66 6.624 -2.881 -3.072 1.00 0.00 C ATOM 0 H VAL A 66 3.986 -3.493 -2.157 1.00 0.00 H new ATOM 0 HA VAL A 66 5.149 -1.683 -0.112 1.00 0.00 H new ATOM 0 HB VAL A 66 7.161 -1.480 -1.535 1.00 0.00 H new ATOM 0 HG11 VAL A 66 8.204 -3.683 -0.982 1.00 0.00 H new ATOM 0 HG12 VAL A 66 7.231 -3.045 0.365 1.00 0.00 H new ATOM 0 HG13 VAL A 66 6.587 -4.351 -0.658 1.00 0.00 H new ATOM 0 HG21 VAL A 66 7.653 -3.127 -3.336 1.00 0.00 H new ATOM 0 HG22 VAL A 66 5.999 -3.767 -3.186 1.00 0.00 H new ATOM 0 HG23 VAL A 66 6.259 -2.092 -3.730 1.00 0.00 H new ATOM 738 N LEU A 67 4.592 0.355 -1.489 1.00 0.00 N ATOM 739 CA LEU A 67 4.131 1.555 -2.200 1.00 0.00 C ATOM 740 C LEU A 67 5.258 2.096 -3.079 1.00 0.00 C ATOM 741 O LEU A 67 6.411 2.093 -2.670 1.00 0.00 O ATOM 742 CB LEU A 67 3.679 2.635 -1.182 1.00 0.00 C ATOM 743 CG LEU A 67 2.398 2.295 -0.358 1.00 0.00 C ATOM 744 CD1 LEU A 67 2.158 3.340 0.749 1.00 0.00 C ATOM 745 CD2 LEU A 67 1.155 2.166 -1.281 1.00 0.00 C ATOM 0 H LEU A 67 4.961 0.547 -0.558 1.00 0.00 H new ATOM 0 HA LEU A 67 3.282 1.294 -2.831 1.00 0.00 H new ATOM 0 HB2 LEU A 67 4.498 2.818 -0.486 1.00 0.00 H new ATOM 0 HB3 LEU A 67 3.505 3.566 -1.721 1.00 0.00 H new ATOM 0 HG LEU A 67 2.558 1.329 0.122 1.00 0.00 H new ATOM 0 HD11 LEU A 67 1.259 3.079 1.307 1.00 0.00 H new ATOM 0 HD12 LEU A 67 3.013 3.357 1.425 1.00 0.00 H new ATOM 0 HD13 LEU A 67 2.032 4.325 0.299 1.00 0.00 H new ATOM 0 HD21 LEU A 67 0.278 1.929 -0.679 1.00 0.00 H new ATOM 0 HD22 LEU A 67 0.992 3.108 -1.805 1.00 0.00 H new ATOM 0 HD23 LEU A 67 1.322 1.371 -2.008 1.00 0.00 H new ATOM 757 N ILE A 68 4.906 2.515 -4.305 1.00 0.00 N ATOM 758 CA ILE A 68 5.826 3.174 -5.249 1.00 0.00 C ATOM 759 C ILE A 68 5.231 4.542 -5.631 1.00 0.00 C ATOM 760 O ILE A 68 4.016 4.657 -5.830 1.00 0.00 O ATOM 761 CB ILE A 68 6.091 2.324 -6.565 1.00 0.00 C ATOM 762 CG1 ILE A 68 6.791 0.953 -6.252 1.00 0.00 C ATOM 763 CG2 ILE A 68 6.914 3.126 -7.618 1.00 0.00 C ATOM 764 CD1 ILE A 68 5.870 -0.157 -5.757 1.00 0.00 C ATOM 0 H ILE A 68 3.962 2.405 -4.674 1.00 0.00 H new ATOM 0 HA ILE A 68 6.790 3.281 -4.751 1.00 0.00 H new ATOM 0 HB ILE A 68 5.111 2.109 -6.992 1.00 0.00 H new ATOM 0 HG12 ILE A 68 7.295 0.608 -7.155 1.00 0.00 H new ATOM 0 HG13 ILE A 68 7.563 1.122 -5.501 1.00 0.00 H new ATOM 0 HG21 ILE A 68 7.073 2.509 -8.502 1.00 0.00 H new ATOM 0 HG22 ILE A 68 6.368 4.027 -7.898 1.00 0.00 H new ATOM 0 HG23 ILE A 68 7.878 3.404 -7.191 1.00 0.00 H new ATOM 0 HD11 ILE A 68 6.454 -1.058 -5.571 1.00 0.00 H new ATOM 0 HD12 ILE A 68 5.385 0.158 -4.833 1.00 0.00 H new ATOM 0 HD13 ILE A 68 5.112 -0.365 -6.512 1.00 0.00 H new ATOM 776 N PHE A 69 6.099 5.562 -5.713 1.00 0.00 N ATOM 777 CA PHE A 69 5.738 6.905 -6.179 1.00 0.00 C ATOM 778 C PHE A 69 7.020 7.727 -6.424 1.00 0.00 C ATOM 779 O PHE A 69 8.018 7.549 -5.716 1.00 0.00 O ATOM 780 CB PHE A 69 4.812 7.612 -5.152 1.00 0.00 C ATOM 781 CG PHE A 69 4.078 8.826 -5.707 1.00 0.00 C ATOM 782 CD1 PHE A 69 2.899 8.665 -6.435 1.00 0.00 C ATOM 783 CD2 PHE A 69 4.563 10.121 -5.512 1.00 0.00 C ATOM 784 CE1 PHE A 69 2.227 9.757 -6.941 1.00 0.00 C ATOM 785 CE2 PHE A 69 3.890 11.207 -6.020 1.00 0.00 C ATOM 786 CZ PHE A 69 2.726 11.027 -6.736 1.00 0.00 C ATOM 0 H PHE A 69 7.082 5.474 -5.454 1.00 0.00 H new ATOM 0 HA PHE A 69 5.188 6.822 -7.116 1.00 0.00 H new ATOM 0 HB2 PHE A 69 4.078 6.894 -4.786 1.00 0.00 H new ATOM 0 HB3 PHE A 69 5.409 7.923 -4.295 1.00 0.00 H new ATOM 0 HD1 PHE A 69 2.508 7.673 -6.604 1.00 0.00 H new ATOM 0 HD2 PHE A 69 5.477 10.271 -4.956 1.00 0.00 H new ATOM 0 HE1 PHE A 69 1.311 9.619 -7.497 1.00 0.00 H new ATOM 0 HE2 PHE A 69 4.274 12.203 -5.858 1.00 0.00 H new ATOM 0 HZ PHE A 69 2.203 11.882 -7.138 1.00 0.00 H new ATOM 796 N ALA A 70 6.975 8.605 -7.451 1.00 0.00 N ATOM 797 CA ALA A 70 8.073 9.535 -7.816 1.00 0.00 C ATOM 798 C ALA A 70 9.358 8.802 -8.274 1.00 0.00 C ATOM 799 O ALA A 70 10.454 9.381 -8.252 1.00 0.00 O ATOM 800 CB ALA A 70 8.361 10.531 -6.674 1.00 0.00 C ATOM 0 H ALA A 70 6.162 8.690 -8.061 1.00 0.00 H new ATOM 0 HA ALA A 70 7.727 10.103 -8.680 1.00 0.00 H new ATOM 0 HB1 ALA A 70 9.170 11.200 -6.970 1.00 0.00 H new ATOM 0 HB2 ALA A 70 7.465 11.115 -6.466 1.00 0.00 H new ATOM 0 HB3 ALA A 70 8.653 9.983 -5.778 1.00 0.00 H new ATOM 806 N GLY A 71 9.201 7.543 -8.716 1.00 0.00 N ATOM 807 CA GLY A 71 10.308 6.747 -9.260 1.00 0.00 C ATOM 808 C GLY A 71 11.058 5.941 -8.204 1.00 0.00 C ATOM 809 O GLY A 71 12.145 5.418 -8.480 1.00 0.00 O ATOM 0 H GLY A 71 8.307 7.053 -8.705 1.00 0.00 H new ATOM 0 HA2 GLY A 71 9.917 6.065 -10.015 1.00 0.00 H new ATOM 0 HA3 GLY A 71 11.010 7.412 -9.763 1.00 0.00 H new ATOM 813 N LYS A 72 10.484 5.830 -6.996 1.00 0.00 N ATOM 814 CA LYS A 72 11.073 5.067 -5.872 1.00 0.00 C ATOM 815 C LYS A 72 9.969 4.355 -5.092 1.00 0.00 C ATOM 816 O LYS A 72 8.795 4.656 -5.270 1.00 0.00 O ATOM 817 CB LYS A 72 11.863 5.999 -4.909 1.00 0.00 C ATOM 818 CG LYS A 72 11.037 7.160 -4.290 1.00 0.00 C ATOM 819 CD LYS A 72 11.724 7.783 -3.050 1.00 0.00 C ATOM 820 CE LYS A 72 13.195 8.154 -3.310 1.00 0.00 C ATOM 821 NZ LYS A 72 13.830 8.809 -2.138 1.00 0.00 N ATOM 0 H LYS A 72 9.592 6.268 -6.765 1.00 0.00 H new ATOM 0 HA LYS A 72 11.764 4.335 -6.290 1.00 0.00 H new ATOM 0 HB2 LYS A 72 12.274 5.395 -4.100 1.00 0.00 H new ATOM 0 HB3 LYS A 72 12.708 6.424 -5.451 1.00 0.00 H new ATOM 0 HG2 LYS A 72 10.883 7.933 -5.043 1.00 0.00 H new ATOM 0 HG3 LYS A 72 10.052 6.790 -4.007 1.00 0.00 H new ATOM 0 HD2 LYS A 72 11.177 8.675 -2.746 1.00 0.00 H new ATOM 0 HD3 LYS A 72 11.672 7.079 -2.219 1.00 0.00 H new ATOM 0 HE2 LYS A 72 13.754 7.254 -3.567 1.00 0.00 H new ATOM 0 HE3 LYS A 72 13.252 8.821 -4.170 1.00 0.00 H new ATOM 0 HZ1 LYS A 72 14.819 9.039 -2.363 1.00 0.00 H new ATOM 0 HZ2 LYS A 72 13.315 9.683 -1.907 1.00 0.00 H new ATOM 0 HZ3 LYS A 72 13.801 8.164 -1.322 1.00 0.00 H new ATOM 835 N ILE A 73 10.358 3.410 -4.220 1.00 0.00 N ATOM 836 CA ILE A 73 9.432 2.849 -3.223 1.00 0.00 C ATOM 837 C ILE A 73 9.389 3.806 -2.012 1.00 0.00 C ATOM 838 O ILE A 73 10.423 4.375 -1.629 1.00 0.00 O ATOM 839 CB ILE A 73 9.773 1.359 -2.777 1.00 0.00 C ATOM 840 CG1 ILE A 73 11.006 1.252 -1.802 1.00 0.00 C ATOM 841 CG2 ILE A 73 9.974 0.468 -4.030 1.00 0.00 C ATOM 842 CD1 ILE A 73 12.362 1.555 -2.415 1.00 0.00 C ATOM 0 H ILE A 73 11.300 3.021 -4.185 1.00 0.00 H new ATOM 0 HA ILE A 73 8.450 2.771 -3.689 1.00 0.00 H new ATOM 0 HB ILE A 73 8.919 1.000 -2.203 1.00 0.00 H new ATOM 0 HG12 ILE A 73 10.845 1.934 -0.967 1.00 0.00 H new ATOM 0 HG13 ILE A 73 11.032 0.244 -1.389 1.00 0.00 H new ATOM 0 HG21 ILE A 73 10.207 -0.550 -3.719 1.00 0.00 H new ATOM 0 HG22 ILE A 73 9.061 0.466 -4.625 1.00 0.00 H new ATOM 0 HG23 ILE A 73 10.796 0.862 -4.628 1.00 0.00 H new ATOM 0 HD11 ILE A 73 13.136 1.451 -1.655 1.00 0.00 H new ATOM 0 HD12 ILE A 73 12.557 0.858 -3.230 1.00 0.00 H new ATOM 0 HD13 ILE A 73 12.367 2.574 -2.801 1.00 0.00 H new ATOM 854 N LEU A 74 8.187 4.032 -1.468 1.00 0.00 N ATOM 855 CA LEU A 74 7.983 4.913 -0.312 1.00 0.00 C ATOM 856 C LEU A 74 8.476 4.220 0.970 1.00 0.00 C ATOM 857 O LEU A 74 8.237 3.018 1.172 1.00 0.00 O ATOM 858 CB LEU A 74 6.490 5.315 -0.187 1.00 0.00 C ATOM 859 CG LEU A 74 5.843 5.991 -1.439 1.00 0.00 C ATOM 860 CD1 LEU A 74 4.414 6.506 -1.120 1.00 0.00 C ATOM 861 CD2 LEU A 74 6.735 7.125 -2.000 1.00 0.00 C ATOM 0 H LEU A 74 7.327 3.609 -1.818 1.00 0.00 H new ATOM 0 HA LEU A 74 8.562 5.825 -0.457 1.00 0.00 H new ATOM 0 HB2 LEU A 74 5.915 4.421 0.053 1.00 0.00 H new ATOM 0 HB3 LEU A 74 6.389 5.996 0.658 1.00 0.00 H new ATOM 0 HG LEU A 74 5.759 5.230 -2.215 1.00 0.00 H new ATOM 0 HD11 LEU A 74 3.988 6.972 -2.009 1.00 0.00 H new ATOM 0 HD12 LEU A 74 3.786 5.670 -0.812 1.00 0.00 H new ATOM 0 HD13 LEU A 74 4.463 7.239 -0.315 1.00 0.00 H new ATOM 0 HD21 LEU A 74 6.252 7.571 -2.870 1.00 0.00 H new ATOM 0 HD22 LEU A 74 6.879 7.887 -1.234 1.00 0.00 H new ATOM 0 HD23 LEU A 74 7.702 6.716 -2.292 1.00 0.00 H new ATOM 873 N LYS A 75 9.168 4.989 1.820 1.00 0.00 N ATOM 874 CA LYS A 75 9.872 4.464 3.004 1.00 0.00 C ATOM 875 C LYS A 75 9.075 4.788 4.279 1.00 0.00 C ATOM 876 O LYS A 75 8.170 5.624 4.253 1.00 0.00 O ATOM 877 CB LYS A 75 11.303 5.074 3.070 1.00 0.00 C ATOM 878 CG LYS A 75 12.119 4.976 1.748 1.00 0.00 C ATOM 879 CD LYS A 75 12.273 3.536 1.168 1.00 0.00 C ATOM 880 CE LYS A 75 13.211 2.606 1.979 1.00 0.00 C ATOM 881 NZ LYS A 75 12.652 2.210 3.297 1.00 0.00 N ATOM 0 H LYS A 75 9.258 5.999 1.708 1.00 0.00 H new ATOM 0 HA LYS A 75 9.959 3.380 2.927 1.00 0.00 H new ATOM 0 HB2 LYS A 75 11.222 6.124 3.353 1.00 0.00 H new ATOM 0 HB3 LYS A 75 11.860 4.572 3.862 1.00 0.00 H new ATOM 0 HG2 LYS A 75 11.640 5.604 0.997 1.00 0.00 H new ATOM 0 HG3 LYS A 75 13.113 5.389 1.922 1.00 0.00 H new ATOM 0 HD2 LYS A 75 11.287 3.075 1.112 1.00 0.00 H new ATOM 0 HD3 LYS A 75 12.650 3.609 0.148 1.00 0.00 H new ATOM 0 HE2 LYS A 75 13.415 1.709 1.395 1.00 0.00 H new ATOM 0 HE3 LYS A 75 14.165 3.110 2.134 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 12.968 1.248 3.533 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 12.982 2.872 4.027 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 11.613 2.232 3.254 1.00 0.00 H new ATOM 895 N ASP A 76 9.428 4.134 5.397 1.00 0.00 N ATOM 896 CA ASP A 76 8.731 4.317 6.692 1.00 0.00 C ATOM 897 C ASP A 76 8.962 5.731 7.265 1.00 0.00 C ATOM 898 O ASP A 76 8.075 6.288 7.913 1.00 0.00 O ATOM 899 CB ASP A 76 9.174 3.239 7.715 1.00 0.00 C ATOM 900 CG ASP A 76 10.654 3.343 8.115 1.00 0.00 C ATOM 901 OD1 ASP A 76 11.520 2.950 7.313 1.00 0.00 O ATOM 902 OD2 ASP A 76 10.960 3.817 9.231 1.00 0.00 O ATOM 0 H ASP A 76 10.198 3.467 5.435 1.00 0.00 H new ATOM 0 HA ASP A 76 7.663 4.202 6.507 1.00 0.00 H new ATOM 0 HB2 ASP A 76 8.557 3.324 8.610 1.00 0.00 H new ATOM 0 HB3 ASP A 76 8.989 2.251 7.293 1.00 0.00 H new ATOM 907 N GLN A 77 10.162 6.300 7.005 1.00 0.00 N ATOM 908 CA GLN A 77 10.509 7.678 7.422 1.00 0.00 C ATOM 909 C GLN A 77 9.888 8.721 6.478 1.00 0.00 C ATOM 910 O GLN A 77 9.939 9.931 6.747 1.00 0.00 O ATOM 911 CB GLN A 77 12.044 7.862 7.484 1.00 0.00 C ATOM 912 CG GLN A 77 12.775 7.698 6.134 1.00 0.00 C ATOM 913 CD GLN A 77 14.268 8.049 6.201 1.00 0.00 C ATOM 914 OE1 GLN A 77 14.923 7.870 7.228 1.00 0.00 O ATOM 915 NE2 GLN A 77 14.810 8.578 5.115 1.00 0.00 N ATOM 0 H GLN A 77 10.911 5.821 6.505 1.00 0.00 H new ATOM 0 HA GLN A 77 10.097 7.833 8.419 1.00 0.00 H new ATOM 0 HB2 GLN A 77 12.260 8.855 7.879 1.00 0.00 H new ATOM 0 HB3 GLN A 77 12.453 7.141 8.192 1.00 0.00 H new ATOM 0 HG2 GLN A 77 12.667 6.668 5.794 1.00 0.00 H new ATOM 0 HG3 GLN A 77 12.294 8.332 5.389 1.00 0.00 H new ATOM 0 HE21 GLN A 77 14.244 8.715 4.278 1.00 0.00 H new ATOM 0 HE22 GLN A 77 15.794 8.848 5.116 1.00 0.00 H new ATOM 924 N ASP A 78 9.298 8.234 5.378 1.00 0.00 N ATOM 925 CA ASP A 78 8.552 9.060 4.432 1.00 0.00 C ATOM 926 C ASP A 78 7.059 9.031 4.788 1.00 0.00 C ATOM 927 O ASP A 78 6.552 8.049 5.353 1.00 0.00 O ATOM 928 CB ASP A 78 8.771 8.569 2.973 1.00 0.00 C ATOM 929 CG ASP A 78 7.918 9.334 1.939 1.00 0.00 C ATOM 930 OD1 ASP A 78 8.074 10.577 1.835 1.00 0.00 O ATOM 931 OD2 ASP A 78 7.086 8.711 1.240 1.00 0.00 O ATOM 0 H ASP A 78 9.328 7.247 5.122 1.00 0.00 H new ATOM 0 HA ASP A 78 8.917 10.085 4.499 1.00 0.00 H new ATOM 0 HB2 ASP A 78 9.825 8.675 2.715 1.00 0.00 H new ATOM 0 HB3 ASP A 78 8.534 7.507 2.915 1.00 0.00 H new ATOM 936 N THR A 79 6.375 10.136 4.480 1.00 0.00 N ATOM 937 CA THR A 79 4.920 10.249 4.574 1.00 0.00 C ATOM 938 C THR A 79 4.365 10.408 3.154 1.00 0.00 C ATOM 939 O THR A 79 5.039 10.979 2.285 1.00 0.00 O ATOM 940 CB THR A 79 4.514 11.465 5.474 1.00 0.00 C ATOM 941 OG1 THR A 79 5.161 12.655 5.026 1.00 0.00 O ATOM 942 CG2 THR A 79 4.868 11.237 6.947 1.00 0.00 C ATOM 0 H THR A 79 6.826 10.991 4.153 1.00 0.00 H new ATOM 0 HA THR A 79 4.504 9.355 5.038 1.00 0.00 H new ATOM 0 HB THR A 79 3.432 11.569 5.390 1.00 0.00 H new ATOM 0 HG1 THR A 79 4.896 13.406 5.597 1.00 0.00 H new ATOM 0 HG21 THR A 79 4.568 12.106 7.532 1.00 0.00 H new ATOM 0 HG22 THR A 79 4.345 10.354 7.314 1.00 0.00 H new ATOM 0 HG23 THR A 79 5.943 11.088 7.044 1.00 0.00 H new ATOM 950 N LEU A 80 3.149 9.881 2.915 1.00 0.00 N ATOM 951 CA LEU A 80 2.480 9.993 1.604 1.00 0.00 C ATOM 952 C LEU A 80 2.295 11.484 1.216 1.00 0.00 C ATOM 953 O LEU A 80 2.563 11.870 0.076 1.00 0.00 O ATOM 954 CB LEU A 80 1.143 9.156 1.581 1.00 0.00 C ATOM 955 CG LEU A 80 0.168 9.284 2.817 1.00 0.00 C ATOM 956 CD1 LEU A 80 -0.752 10.521 2.746 1.00 0.00 C ATOM 957 CD2 LEU A 80 -0.663 7.999 3.030 1.00 0.00 C ATOM 0 H LEU A 80 2.608 9.372 3.615 1.00 0.00 H new ATOM 0 HA LEU A 80 3.115 9.555 0.834 1.00 0.00 H new ATOM 0 HB2 LEU A 80 0.588 9.438 0.687 1.00 0.00 H new ATOM 0 HB3 LEU A 80 1.409 8.104 1.473 1.00 0.00 H new ATOM 0 HG LEU A 80 0.816 9.423 3.683 1.00 0.00 H new ATOM 0 HD11 LEU A 80 -1.395 10.547 3.626 1.00 0.00 H new ATOM 0 HD12 LEU A 80 -0.144 11.425 2.714 1.00 0.00 H new ATOM 0 HD13 LEU A 80 -1.368 10.466 1.848 1.00 0.00 H new ATOM 0 HD21 LEU A 80 -1.320 8.129 3.890 1.00 0.00 H new ATOM 0 HD22 LEU A 80 -1.263 7.802 2.141 1.00 0.00 H new ATOM 0 HD23 LEU A 80 0.007 7.158 3.209 1.00 0.00 H new ATOM 969 N SER A 81 1.937 12.311 2.223 1.00 0.00 N ATOM 970 CA SER A 81 1.722 13.762 2.064 1.00 0.00 C ATOM 971 C SER A 81 3.038 14.508 1.727 1.00 0.00 C ATOM 972 O SER A 81 2.995 15.583 1.113 1.00 0.00 O ATOM 973 CB SER A 81 1.062 14.344 3.341 1.00 0.00 C ATOM 974 OG SER A 81 0.749 15.726 3.196 1.00 0.00 O ATOM 0 H SER A 81 1.788 11.984 3.178 1.00 0.00 H new ATOM 0 HA SER A 81 1.049 13.912 1.220 1.00 0.00 H new ATOM 0 HB2 SER A 81 0.152 13.787 3.565 1.00 0.00 H new ATOM 0 HB3 SER A 81 1.734 14.211 4.189 1.00 0.00 H new ATOM 0 HG SER A 81 0.334 16.056 4.020 1.00 0.00 H new ATOM 980 N GLN A 82 4.204 13.924 2.106 1.00 0.00 N ATOM 981 CA GLN A 82 5.535 14.490 1.765 1.00 0.00 C ATOM 982 C GLN A 82 5.789 14.381 0.253 1.00 0.00 C ATOM 983 O GLN A 82 6.378 15.277 -0.351 1.00 0.00 O ATOM 984 CB GLN A 82 6.672 13.776 2.550 1.00 0.00 C ATOM 985 CG GLN A 82 8.049 14.473 2.470 1.00 0.00 C ATOM 986 CD GLN A 82 8.053 15.877 3.093 1.00 0.00 C ATOM 987 OE1 GLN A 82 7.321 16.157 4.043 1.00 0.00 O ATOM 988 NE2 GLN A 82 8.864 16.770 2.561 1.00 0.00 N ATOM 0 H GLN A 82 4.249 13.061 2.648 1.00 0.00 H new ATOM 0 HA GLN A 82 5.534 15.541 2.053 1.00 0.00 H new ATOM 0 HB2 GLN A 82 6.379 13.699 3.597 1.00 0.00 H new ATOM 0 HB3 GLN A 82 6.773 12.759 2.172 1.00 0.00 H new ATOM 0 HG2 GLN A 82 8.791 13.856 2.976 1.00 0.00 H new ATOM 0 HG3 GLN A 82 8.353 14.545 1.426 1.00 0.00 H new ATOM 0 HE21 GLN A 82 9.460 16.513 1.774 1.00 0.00 H new ATOM 0 HE22 GLN A 82 8.895 17.718 2.936 1.00 0.00 H new ATOM 997 N HIS A 83 5.308 13.278 -0.352 1.00 0.00 N ATOM 998 CA HIS A 83 5.351 13.074 -1.821 1.00 0.00 C ATOM 999 C HIS A 83 4.160 13.760 -2.534 1.00 0.00 C ATOM 1000 O HIS A 83 3.964 13.567 -3.739 1.00 0.00 O ATOM 1001 CB HIS A 83 5.418 11.553 -2.156 1.00 0.00 C ATOM 1002 CG HIS A 83 6.823 11.005 -2.195 1.00 0.00 C ATOM 1003 ND1 HIS A 83 7.461 10.457 -1.114 1.00 0.00 N ATOM 1004 CD2 HIS A 83 7.721 10.967 -3.209 1.00 0.00 C ATOM 1005 CE1 HIS A 83 8.687 10.105 -1.461 1.00 0.00 C ATOM 1006 NE2 HIS A 83 8.868 10.403 -2.726 1.00 0.00 N ATOM 0 H HIS A 83 4.880 12.504 0.157 1.00 0.00 H new ATOM 0 HA HIS A 83 6.257 13.548 -2.199 1.00 0.00 H new ATOM 0 HB2 HIS A 83 4.842 11.000 -1.414 1.00 0.00 H new ATOM 0 HB3 HIS A 83 4.943 11.381 -3.122 1.00 0.00 H new ATOM 0 HD2 HIS A 83 7.559 11.319 -4.217 1.00 0.00 H new ATOM 0 HE1 HIS A 83 9.418 9.648 -0.811 1.00 0.00 H new ATOM 0 HE2 HIS A 83 9.722 10.241 -3.260 1.00 0.00 H new ATOM 1015 N GLY A 84 3.382 14.563 -1.781 1.00 0.00 N ATOM 1016 CA GLY A 84 2.284 15.363 -2.337 1.00 0.00 C ATOM 1017 C GLY A 84 0.974 14.595 -2.460 1.00 0.00 C ATOM 1018 O GLY A 84 -0.012 15.114 -3.009 1.00 0.00 O ATOM 0 H GLY A 84 3.500 14.672 -0.774 1.00 0.00 H new ATOM 0 HA2 GLY A 84 2.126 16.237 -1.705 1.00 0.00 H new ATOM 0 HA3 GLY A 84 2.575 15.730 -3.321 1.00 0.00 H new ATOM 1022 N ILE A 85 0.959 13.363 -1.929 1.00 0.00 N ATOM 1023 CA ILE A 85 -0.206 12.477 -1.979 1.00 0.00 C ATOM 1024 C ILE A 85 -1.131 12.813 -0.799 1.00 0.00 C ATOM 1025 O ILE A 85 -0.741 12.666 0.358 1.00 0.00 O ATOM 1026 CB ILE A 85 0.212 10.961 -1.895 1.00 0.00 C ATOM 1027 CG1 ILE A 85 1.357 10.632 -2.911 1.00 0.00 C ATOM 1028 CG2 ILE A 85 -1.016 10.040 -2.102 1.00 0.00 C ATOM 1029 CD1 ILE A 85 2.007 9.276 -2.696 1.00 0.00 C ATOM 0 H ILE A 85 1.762 12.954 -1.451 1.00 0.00 H new ATOM 0 HA ILE A 85 -0.716 12.631 -2.930 1.00 0.00 H new ATOM 0 HB ILE A 85 0.603 10.772 -0.895 1.00 0.00 H new ATOM 0 HG12 ILE A 85 0.953 10.673 -3.923 1.00 0.00 H new ATOM 0 HG13 ILE A 85 2.123 11.405 -2.842 1.00 0.00 H new ATOM 0 HG21 ILE A 85 -0.704 8.998 -2.040 1.00 0.00 H new ATOM 0 HG22 ILE A 85 -1.758 10.243 -1.329 1.00 0.00 H new ATOM 0 HG23 ILE A 85 -1.452 10.230 -3.083 1.00 0.00 H new ATOM 0 HD11 ILE A 85 2.789 9.125 -3.440 1.00 0.00 H new ATOM 0 HD12 ILE A 85 2.443 9.236 -1.698 1.00 0.00 H new ATOM 0 HD13 ILE A 85 1.256 8.493 -2.795 1.00 0.00 H new ATOM 1041 N HIS A 86 -2.342 13.281 -1.100 1.00 0.00 N ATOM 1042 CA HIS A 86 -3.340 13.649 -0.083 1.00 0.00 C ATOM 1043 C HIS A 86 -4.756 13.363 -0.635 1.00 0.00 C ATOM 1044 O HIS A 86 -4.925 12.416 -1.409 1.00 0.00 O ATOM 1045 CB HIS A 86 -3.123 15.134 0.370 1.00 0.00 C ATOM 1046 CG HIS A 86 -3.173 16.161 -0.729 1.00 0.00 C ATOM 1047 ND1 HIS A 86 -2.070 16.538 -1.458 1.00 0.00 N ATOM 1048 CD2 HIS A 86 -4.203 16.896 -1.210 1.00 0.00 C ATOM 1049 CE1 HIS A 86 -2.417 17.454 -2.338 1.00 0.00 C ATOM 1050 NE2 HIS A 86 -3.702 17.691 -2.199 1.00 0.00 N ATOM 0 H HIS A 86 -2.664 13.418 -2.058 1.00 0.00 H new ATOM 0 HA HIS A 86 -3.223 13.043 0.815 1.00 0.00 H new ATOM 0 HB2 HIS A 86 -3.882 15.384 1.112 1.00 0.00 H new ATOM 0 HB3 HIS A 86 -2.156 15.206 0.867 1.00 0.00 H new ATOM 0 HD1 HIS A 86 -1.128 16.166 -1.336 1.00 0.00 H new ATOM 0 HD2 HIS A 86 -5.229 16.860 -0.874 1.00 0.00 H new ATOM 0 HE1 HIS A 86 -1.759 17.929 -3.051 1.00 0.00 H new ATOM 1059 N ASP A 87 -5.751 14.148 -0.184 1.00 0.00 N ATOM 1060 CA ASP A 87 -7.161 14.099 -0.636 1.00 0.00 C ATOM 1061 C ASP A 87 -7.277 13.992 -2.178 1.00 0.00 C ATOM 1062 O ASP A 87 -6.964 14.952 -2.889 1.00 0.00 O ATOM 1063 CB ASP A 87 -7.895 15.388 -0.164 1.00 0.00 C ATOM 1064 CG ASP A 87 -7.935 15.595 1.365 1.00 0.00 C ATOM 1065 OD1 ASP A 87 -6.896 15.418 2.031 1.00 0.00 O ATOM 1066 OD2 ASP A 87 -8.994 15.975 1.903 1.00 0.00 O ATOM 0 H ASP A 87 -5.594 14.860 0.530 1.00 0.00 H new ATOM 0 HA ASP A 87 -7.616 13.209 -0.202 1.00 0.00 H new ATOM 0 HB2 ASP A 87 -7.410 16.251 -0.619 1.00 0.00 H new ATOM 0 HB3 ASP A 87 -8.918 15.363 -0.539 1.00 0.00 H new ATOM 1071 N GLY A 88 -7.688 12.811 -2.667 1.00 0.00 N ATOM 1072 CA GLY A 88 -7.961 12.575 -4.092 1.00 0.00 C ATOM 1073 C GLY A 88 -6.789 11.984 -4.875 1.00 0.00 C ATOM 1074 O GLY A 88 -6.991 11.446 -5.967 1.00 0.00 O ATOM 0 H GLY A 88 -7.841 11.990 -2.081 1.00 0.00 H new ATOM 0 HA2 GLY A 88 -8.815 11.903 -4.178 1.00 0.00 H new ATOM 0 HA3 GLY A 88 -8.251 13.519 -4.554 1.00 0.00 H new ATOM 1078 N LEU A 89 -5.565 12.067 -4.321 1.00 0.00 N ATOM 1079 CA LEU A 89 -4.330 11.612 -5.012 1.00 0.00 C ATOM 1080 C LEU A 89 -4.193 10.082 -4.910 1.00 0.00 C ATOM 1081 O LEU A 89 -4.787 9.451 -4.030 1.00 0.00 O ATOM 1082 CB LEU A 89 -3.060 12.315 -4.446 1.00 0.00 C ATOM 1083 CG LEU A 89 -2.859 13.828 -4.801 1.00 0.00 C ATOM 1084 CD1 LEU A 89 -2.789 14.050 -6.324 1.00 0.00 C ATOM 1085 CD2 LEU A 89 -3.936 14.716 -4.159 1.00 0.00 C ATOM 0 H LEU A 89 -5.398 12.447 -3.389 1.00 0.00 H new ATOM 0 HA LEU A 89 -4.416 11.890 -6.062 1.00 0.00 H new ATOM 0 HB2 LEU A 89 -3.079 12.223 -3.360 1.00 0.00 H new ATOM 0 HB3 LEU A 89 -2.186 11.767 -4.797 1.00 0.00 H new ATOM 0 HG LEU A 89 -1.899 14.126 -4.380 1.00 0.00 H new ATOM 0 HD11 LEU A 89 -2.649 15.111 -6.531 1.00 0.00 H new ATOM 0 HD12 LEU A 89 -1.952 13.487 -6.736 1.00 0.00 H new ATOM 0 HD13 LEU A 89 -3.717 13.710 -6.784 1.00 0.00 H new ATOM 0 HD21 LEU A 89 -3.759 15.757 -4.431 1.00 0.00 H new ATOM 0 HD22 LEU A 89 -4.920 14.410 -4.515 1.00 0.00 H new ATOM 0 HD23 LEU A 89 -3.894 14.612 -3.075 1.00 0.00 H new ATOM 1097 N THR A 90 -3.383 9.509 -5.817 1.00 0.00 N ATOM 1098 CA THR A 90 -3.232 8.058 -5.977 1.00 0.00 C ATOM 1099 C THR A 90 -1.747 7.641 -5.859 1.00 0.00 C ATOM 1100 O THR A 90 -0.854 8.295 -6.413 1.00 0.00 O ATOM 1101 CB THR A 90 -3.833 7.598 -7.350 1.00 0.00 C ATOM 1102 OG1 THR A 90 -5.189 8.069 -7.455 1.00 0.00 O ATOM 1103 CG2 THR A 90 -3.824 6.065 -7.520 1.00 0.00 C ATOM 0 H THR A 90 -2.810 10.049 -6.465 1.00 0.00 H new ATOM 0 HA THR A 90 -3.782 7.564 -5.176 1.00 0.00 H new ATOM 0 HB THR A 90 -3.206 8.021 -8.135 1.00 0.00 H new ATOM 0 HG1 THR A 90 -5.568 7.785 -8.313 1.00 0.00 H new ATOM 0 HG21 THR A 90 -4.251 5.804 -8.488 1.00 0.00 H new ATOM 0 HG22 THR A 90 -2.799 5.699 -7.465 1.00 0.00 H new ATOM 0 HG23 THR A 90 -4.416 5.608 -6.727 1.00 0.00 H new ATOM 1111 N VAL A 91 -1.515 6.549 -5.107 1.00 0.00 N ATOM 1112 CA VAL A 91 -0.199 5.897 -4.957 1.00 0.00 C ATOM 1113 C VAL A 91 -0.166 4.655 -5.870 1.00 0.00 C ATOM 1114 O VAL A 91 -1.213 4.182 -6.311 1.00 0.00 O ATOM 1115 CB VAL A 91 0.084 5.437 -3.460 1.00 0.00 C ATOM 1116 CG1 VAL A 91 1.604 5.267 -3.203 1.00 0.00 C ATOM 1117 CG2 VAL A 91 -0.559 6.384 -2.425 1.00 0.00 C ATOM 0 H VAL A 91 -2.252 6.085 -4.576 1.00 0.00 H new ATOM 0 HA VAL A 91 0.568 6.621 -5.231 1.00 0.00 H new ATOM 0 HB VAL A 91 -0.389 4.463 -3.332 1.00 0.00 H new ATOM 0 HG11 VAL A 91 1.766 4.952 -2.172 1.00 0.00 H new ATOM 0 HG12 VAL A 91 2.005 4.513 -3.880 1.00 0.00 H new ATOM 0 HG13 VAL A 91 2.111 6.216 -3.376 1.00 0.00 H new ATOM 0 HG21 VAL A 91 -0.338 6.028 -1.419 1.00 0.00 H new ATOM 0 HG22 VAL A 91 -0.156 7.389 -2.551 1.00 0.00 H new ATOM 0 HG23 VAL A 91 -1.639 6.405 -2.573 1.00 0.00 H new ATOM 1127 N HIS A 92 1.028 4.146 -6.167 1.00 0.00 N ATOM 1128 CA HIS A 92 1.193 2.832 -6.828 1.00 0.00 C ATOM 1129 C HIS A 92 1.433 1.781 -5.738 1.00 0.00 C ATOM 1130 O HIS A 92 2.010 2.098 -4.692 1.00 0.00 O ATOM 1131 CB HIS A 92 2.383 2.849 -7.826 1.00 0.00 C ATOM 1132 CG HIS A 92 2.304 3.930 -8.875 1.00 0.00 C ATOM 1133 ND1 HIS A 92 2.292 3.674 -10.227 1.00 0.00 N ATOM 1134 CD2 HIS A 92 2.251 5.280 -8.759 1.00 0.00 C ATOM 1135 CE1 HIS A 92 2.234 4.812 -10.889 1.00 0.00 C ATOM 1136 NE2 HIS A 92 2.208 5.801 -10.023 1.00 0.00 N ATOM 0 H HIS A 92 1.908 4.620 -5.963 1.00 0.00 H new ATOM 0 HA HIS A 92 0.295 2.596 -7.398 1.00 0.00 H new ATOM 0 HB2 HIS A 92 3.309 2.972 -7.265 1.00 0.00 H new ATOM 0 HB3 HIS A 92 2.437 1.881 -8.324 1.00 0.00 H new ATOM 0 HD2 HIS A 92 2.244 5.842 -7.837 1.00 0.00 H new ATOM 0 HE1 HIS A 92 2.212 4.915 -11.964 1.00 0.00 H new ATOM 0 HE2 HIS A 92 2.163 6.793 -10.255 1.00 0.00 H new ATOM 1145 N LEU A 93 0.962 0.550 -5.962 1.00 0.00 N ATOM 1146 CA LEU A 93 1.180 -0.570 -5.037 1.00 0.00 C ATOM 1147 C LEU A 93 1.551 -1.821 -5.830 1.00 0.00 C ATOM 1148 O LEU A 93 0.936 -2.123 -6.863 1.00 0.00 O ATOM 1149 CB LEU A 93 -0.086 -0.841 -4.178 1.00 0.00 C ATOM 1150 CG LEU A 93 0.063 -1.902 -3.031 1.00 0.00 C ATOM 1151 CD1 LEU A 93 0.991 -1.404 -1.907 1.00 0.00 C ATOM 1152 CD2 LEU A 93 -1.306 -2.311 -2.457 1.00 0.00 C ATOM 0 H LEU A 93 0.419 0.301 -6.789 1.00 0.00 H new ATOM 0 HA LEU A 93 1.995 -0.308 -4.362 1.00 0.00 H new ATOM 0 HB2 LEU A 93 -0.405 0.101 -3.732 1.00 0.00 H new ATOM 0 HB3 LEU A 93 -0.887 -1.166 -4.842 1.00 0.00 H new ATOM 0 HG LEU A 93 0.522 -2.784 -3.478 1.00 0.00 H new ATOM 0 HD11 LEU A 93 1.067 -2.168 -1.133 1.00 0.00 H new ATOM 0 HD12 LEU A 93 1.981 -1.201 -2.316 1.00 0.00 H new ATOM 0 HD13 LEU A 93 0.582 -0.490 -1.476 1.00 0.00 H new ATOM 0 HD21 LEU A 93 -1.164 -3.047 -1.665 1.00 0.00 H new ATOM 0 HD22 LEU A 93 -1.807 -1.433 -2.050 1.00 0.00 H new ATOM 0 HD23 LEU A 93 -1.918 -2.744 -3.249 1.00 0.00 H new ATOM 1164 N VAL A 94 2.572 -2.530 -5.342 1.00 0.00 N ATOM 1165 CA VAL A 94 3.025 -3.814 -5.887 1.00 0.00 C ATOM 1166 C VAL A 94 3.058 -4.829 -4.740 1.00 0.00 C ATOM 1167 O VAL A 94 3.869 -4.708 -3.810 1.00 0.00 O ATOM 1168 CB VAL A 94 4.446 -3.682 -6.574 1.00 0.00 C ATOM 1169 CG1 VAL A 94 5.067 -5.063 -6.896 1.00 0.00 C ATOM 1170 CG2 VAL A 94 4.359 -2.811 -7.857 1.00 0.00 C ATOM 0 H VAL A 94 3.120 -2.221 -4.539 1.00 0.00 H new ATOM 0 HA VAL A 94 2.336 -4.149 -6.663 1.00 0.00 H new ATOM 0 HB VAL A 94 5.104 -3.188 -5.859 1.00 0.00 H new ATOM 0 HG11 VAL A 94 6.041 -4.924 -7.366 1.00 0.00 H new ATOM 0 HG12 VAL A 94 5.187 -5.632 -5.974 1.00 0.00 H new ATOM 0 HG13 VAL A 94 4.411 -5.607 -7.575 1.00 0.00 H new ATOM 0 HG21 VAL A 94 5.346 -2.734 -8.312 1.00 0.00 H new ATOM 0 HG22 VAL A 94 3.669 -3.272 -8.564 1.00 0.00 H new ATOM 0 HG23 VAL A 94 4.001 -1.815 -7.597 1.00 0.00 H new ATOM 1180 N ILE A 95 2.132 -5.801 -4.788 1.00 0.00 N ATOM 1181 CA ILE A 95 1.996 -6.825 -3.743 1.00 0.00 C ATOM 1182 C ILE A 95 2.679 -8.125 -4.195 1.00 0.00 C ATOM 1183 O ILE A 95 2.557 -8.525 -5.359 1.00 0.00 O ATOM 1184 CB ILE A 95 0.491 -7.136 -3.400 1.00 0.00 C ATOM 1185 CG1 ILE A 95 -0.372 -5.837 -3.310 1.00 0.00 C ATOM 1186 CG2 ILE A 95 0.400 -7.936 -2.082 1.00 0.00 C ATOM 1187 CD1 ILE A 95 -1.822 -6.078 -2.924 1.00 0.00 C ATOM 0 H ILE A 95 1.460 -5.898 -5.549 1.00 0.00 H new ATOM 0 HA ILE A 95 2.473 -6.430 -2.846 1.00 0.00 H new ATOM 0 HB ILE A 95 0.086 -7.737 -4.215 1.00 0.00 H new ATOM 0 HG12 ILE A 95 0.079 -5.164 -2.581 1.00 0.00 H new ATOM 0 HG13 ILE A 95 -0.344 -5.328 -4.273 1.00 0.00 H new ATOM 0 HG21 ILE A 95 -0.645 -8.145 -1.855 1.00 0.00 H new ATOM 0 HG22 ILE A 95 0.943 -8.875 -2.188 1.00 0.00 H new ATOM 0 HG23 ILE A 95 0.838 -7.353 -1.272 1.00 0.00 H new ATOM 0 HD11 ILE A 95 -2.351 -5.126 -2.884 1.00 0.00 H new ATOM 0 HD12 ILE A 95 -2.293 -6.724 -3.665 1.00 0.00 H new ATOM 0 HD13 ILE A 95 -1.863 -6.557 -1.946 1.00 0.00 H new ATOM 1199 N LYS A 96 3.363 -8.787 -3.253 1.00 0.00 N ATOM 1200 CA LYS A 96 4.072 -10.054 -3.488 1.00 0.00 C ATOM 1201 C LYS A 96 3.172 -11.244 -3.062 1.00 0.00 C ATOM 1202 O LYS A 96 3.420 -11.921 -2.055 1.00 0.00 O ATOM 1203 CB LYS A 96 5.432 -10.010 -2.735 1.00 0.00 C ATOM 1204 CG LYS A 96 6.355 -11.229 -2.957 1.00 0.00 C ATOM 1205 CD LYS A 96 7.699 -11.095 -2.197 1.00 0.00 C ATOM 1206 CE LYS A 96 8.565 -12.361 -2.296 1.00 0.00 C ATOM 1207 NZ LYS A 96 8.918 -12.702 -3.698 1.00 0.00 N ATOM 0 H LYS A 96 3.441 -8.454 -2.292 1.00 0.00 H new ATOM 0 HA LYS A 96 4.288 -10.196 -4.547 1.00 0.00 H new ATOM 0 HB2 LYS A 96 5.967 -9.111 -3.040 1.00 0.00 H new ATOM 0 HB3 LYS A 96 5.233 -9.916 -1.667 1.00 0.00 H new ATOM 0 HG2 LYS A 96 5.843 -12.134 -2.629 1.00 0.00 H new ATOM 0 HG3 LYS A 96 6.553 -11.343 -4.023 1.00 0.00 H new ATOM 0 HD2 LYS A 96 8.255 -10.247 -2.597 1.00 0.00 H new ATOM 0 HD3 LYS A 96 7.498 -10.878 -1.148 1.00 0.00 H new ATOM 0 HE2 LYS A 96 9.479 -12.218 -1.719 1.00 0.00 H new ATOM 0 HE3 LYS A 96 8.032 -13.198 -1.845 1.00 0.00 H new ATOM 0 HZ1 LYS A 96 9.530 -13.543 -3.707 1.00 0.00 H new ATOM 0 HZ2 LYS A 96 8.050 -12.899 -4.236 1.00 0.00 H new ATOM 0 HZ3 LYS A 96 9.421 -11.903 -4.133 1.00 0.00 H new