USER MOD reduce.3.24.130724 H: found=0, std=0, add=513, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 512 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 Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=-0.47) USER MOD Single : A 11 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= 0.18 X(o=0.18,f=-0.3) USER MOD Single : A 14 ASN : amide:sc= -1.53 K(o=-1.5,f=-4.9!) USER MOD Single : A 21 GLN : amide:sc= 0 K(o=0,f=-0.95) USER MOD Single : A 22 TYR OH : rot -15:sc= -0.219 USER MOD Single : A 23 MET CE :methyl -119:sc= -0.0148 (180deg=-0.0305) USER MOD Single : A 26 SER OG : rot -98:sc= 0.505 USER MOD Single : A 27 GLN : amide:sc= -7.34! C(o=-7.3!,f=-4!) USER MOD Single : A 28 THR OG1 : rot 180:sc= -0.0154 USER MOD Single : A 32 HIS : no HD1:sc= -0.894 K(o=-0.89,f=-0.17) USER MOD Single : A 38 MET CE :methyl -166:sc= 0 (180deg=-0.186) USER MOD Single : A 39 SER OG : rot 180:sc= -0.33 USER MOD Single : A 43 ASN : amide:sc= -0.356 X(o=-0.36,f=-0.36) USER MOD Single : A 45 GLN : amide:sc= 0 K(o=0,f=-0.92) USER MOD Single : A 50 SER OG : rot 35:sc= 0.328 USER MOD Single : A 53 THR OG1 : rot -69:sc= 1.24 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0251) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 HIS : no HD1:sc= -2.1! K(o=-2.1!,f=-1.5) USER MOD Single : A 64 LYS NZ :NH3+ -159:sc= 1.22 (180deg=0.977) USER MOD Single : A 68 SER OG : rot -179:sc= 1.82 USER MOD Single : A 71 GLN : amide:sc= 0 K(o=0,f=-0.57) USER MOD ----------------------------------------------------------------- ATOM 73 N PRO A 6 -5.597 0.364 -10.684 1.00 0.00 N ATOM 74 CA PRO A 6 -4.238 0.272 -10.174 1.00 0.00 C ATOM 75 C PRO A 6 -3.625 -1.098 -10.449 1.00 0.00 C ATOM 76 O PRO A 6 -2.408 -1.202 -10.605 1.00 0.00 O ATOM 77 CB PRO A 6 -4.367 0.523 -8.672 1.00 0.00 C ATOM 78 CG PRO A 6 -5.749 -0.044 -8.344 1.00 0.00 C ATOM 79 CD PRO A 6 -6.562 0.260 -9.602 1.00 0.00 C ATOM 0 HA PRO A 6 -3.577 0.990 -10.658 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -3.581 0.019 -8.110 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -4.299 1.584 -8.433 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -5.707 -1.114 -8.141 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -6.180 0.431 -7.462 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -7.287 -0.530 -9.799 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.124 1.187 -9.489 1.00 0.00 H new ATOM 87 N LYS A 7 -4.449 -2.153 -10.512 1.00 0.00 N ATOM 88 CA LYS A 7 -3.936 -3.496 -10.766 1.00 0.00 C ATOM 89 C LYS A 7 -3.075 -3.495 -12.024 1.00 0.00 C ATOM 90 O LYS A 7 -2.101 -4.235 -12.101 1.00 0.00 O ATOM 91 CB LYS A 7 -5.088 -4.491 -10.913 1.00 0.00 C ATOM 92 CG LYS A 7 -5.795 -4.720 -9.577 1.00 0.00 C ATOM 93 CD LYS A 7 -6.961 -5.703 -9.735 1.00 0.00 C ATOM 94 CE LYS A 7 -6.489 -7.044 -10.303 1.00 0.00 C ATOM 95 NZ LYS A 7 -7.621 -7.962 -10.535 1.00 0.00 N1+ ATOM 0 H LYS A 7 -5.460 -2.099 -10.392 1.00 0.00 H new ATOM 0 HA LYS A 7 -3.323 -3.802 -9.918 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -5.803 -4.118 -11.646 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -4.707 -5.439 -11.293 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.084 -5.107 -8.847 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -6.165 -3.771 -9.189 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -7.437 -5.863 -8.768 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -7.715 -5.272 -10.394 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -5.957 -6.877 -11.240 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.782 -7.504 -9.613 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -7.266 -8.861 -10.920 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -8.113 -8.140 -9.636 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -8.283 -7.533 -11.213 1.00 0.00 H new ATOM 109 N ASN A 8 -3.428 -2.669 -13.011 1.00 0.00 N ATOM 110 CA ASN A 8 -2.628 -2.516 -14.215 1.00 0.00 C ATOM 111 C ASN A 8 -1.187 -2.143 -13.867 1.00 0.00 C ATOM 112 O ASN A 8 -0.261 -2.812 -14.325 1.00 0.00 O ATOM 113 CB ASN A 8 -3.277 -1.462 -15.111 1.00 0.00 C ATOM 114 CG ASN A 8 -2.504 -1.284 -16.408 1.00 0.00 C ATOM 115 OD1 ASN A 8 -2.018 -2.250 -16.993 1.00 0.00 O ATOM 116 ND2 ASN A 8 -2.381 -0.045 -16.870 1.00 0.00 N ATOM 0 H ASN A 8 -4.270 -2.094 -12.994 1.00 0.00 H new ATOM 0 HA ASN A 8 -2.591 -3.464 -14.752 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -4.303 -1.754 -15.334 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -3.325 -0.511 -14.581 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -1.870 0.128 -17.736 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -2.797 0.734 -16.359 1.00 0.00 H new ATOM 123 N ALA A 9 -0.987 -1.091 -13.062 1.00 0.00 N ATOM 124 CA ALA A 9 0.350 -0.709 -12.620 1.00 0.00 C ATOM 125 C ALA A 9 1.041 -1.883 -11.936 1.00 0.00 C ATOM 126 O ALA A 9 2.163 -2.232 -12.296 1.00 0.00 O ATOM 127 CB ALA A 9 0.289 0.501 -11.678 1.00 0.00 C ATOM 0 H ALA A 9 -1.735 -0.495 -12.708 1.00 0.00 H new ATOM 0 HA ALA A 9 0.931 -0.427 -13.498 1.00 0.00 H new ATOM 0 HB1 ALA A 9 1.298 0.767 -11.362 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -0.163 1.345 -12.199 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -0.311 0.251 -10.803 1.00 0.00 H new ATOM 133 N LEU A 10 0.366 -2.490 -10.951 1.00 0.00 N ATOM 134 CA LEU A 10 0.936 -3.608 -10.213 1.00 0.00 C ATOM 135 C LEU A 10 1.366 -4.766 -11.116 1.00 0.00 C ATOM 136 O LEU A 10 2.511 -5.203 -11.047 1.00 0.00 O ATOM 137 CB LEU A 10 -0.039 -4.105 -9.143 1.00 0.00 C ATOM 138 CG LEU A 10 -0.197 -3.194 -7.910 1.00 0.00 C ATOM 139 CD1 LEU A 10 1.058 -2.378 -7.590 1.00 0.00 C ATOM 140 CD2 LEU A 10 -1.344 -2.204 -8.069 1.00 0.00 C ATOM 0 H LEU A 10 -0.572 -2.222 -10.653 1.00 0.00 H new ATOM 0 HA LEU A 10 1.838 -3.230 -9.733 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.018 -4.237 -9.603 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.290 -5.088 -8.806 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.396 -3.889 -7.094 1.00 0.00 H new ATOM 0 HD11 LEU A 10 0.876 -1.760 -6.711 1.00 0.00 H new ATOM 0 HD12 LEU A 10 1.890 -3.053 -7.392 1.00 0.00 H new ATOM 0 HD13 LEU A 10 1.303 -1.739 -8.439 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.416 -1.584 -7.175 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.160 -1.570 -8.936 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.278 -2.748 -8.209 1.00 0.00 H new ATOM 152 N MET A 11 0.459 -5.264 -11.963 1.00 0.00 N ATOM 153 CA MET A 11 0.767 -6.363 -12.869 1.00 0.00 C ATOM 154 C MET A 11 1.968 -6.030 -13.736 1.00 0.00 C ATOM 155 O MET A 11 2.927 -6.797 -13.818 1.00 0.00 O ATOM 156 CB MET A 11 -0.440 -6.683 -13.754 1.00 0.00 C ATOM 157 CG MET A 11 -1.610 -7.200 -12.921 1.00 0.00 C ATOM 158 SD MET A 11 -1.270 -8.697 -11.971 1.00 0.00 S ATOM 159 CE MET A 11 -2.754 -8.648 -10.943 1.00 0.00 C ATOM 0 H MET A 11 -0.498 -4.918 -12.036 1.00 0.00 H new ATOM 0 HA MET A 11 1.006 -7.238 -12.265 1.00 0.00 H new ATOM 0 HB2 MET A 11 -0.744 -5.788 -14.298 1.00 0.00 H new ATOM 0 HB3 MET A 11 -0.162 -7.429 -14.498 1.00 0.00 H new ATOM 0 HG2 MET A 11 -1.921 -6.414 -12.233 1.00 0.00 H new ATOM 0 HG3 MET A 11 -2.452 -7.393 -13.586 1.00 0.00 H new ATOM 0 HE1 MET A 11 -2.754 -9.500 -10.263 1.00 0.00 H new ATOM 0 HE2 MET A 11 -2.767 -7.723 -10.366 1.00 0.00 H new ATOM 0 HE3 MET A 11 -3.638 -8.691 -11.579 1.00 0.00 H new ATOM 169 N GLN A 12 1.901 -4.869 -14.387 1.00 0.00 N ATOM 170 CA GLN A 12 2.947 -4.426 -15.278 1.00 0.00 C ATOM 171 C GLN A 12 4.286 -4.397 -14.551 1.00 0.00 C ATOM 172 O GLN A 12 5.306 -4.806 -15.099 1.00 0.00 O ATOM 173 CB GLN A 12 2.544 -3.064 -15.836 1.00 0.00 C ATOM 174 CG GLN A 12 3.526 -2.643 -16.919 1.00 0.00 C ATOM 175 CD GLN A 12 3.581 -3.656 -18.060 1.00 0.00 C ATOM 176 OE1 GLN A 12 2.557 -4.030 -18.625 1.00 0.00 O ATOM 177 NE2 GLN A 12 4.783 -4.105 -18.405 1.00 0.00 N ATOM 0 H GLN A 12 1.119 -4.219 -14.305 1.00 0.00 H new ATOM 0 HA GLN A 12 3.073 -5.117 -16.111 1.00 0.00 H new ATOM 0 HB2 GLN A 12 1.535 -3.112 -16.245 1.00 0.00 H new ATOM 0 HB3 GLN A 12 2.529 -2.323 -15.037 1.00 0.00 H new ATOM 0 HG2 GLN A 12 3.237 -1.668 -17.312 1.00 0.00 H new ATOM 0 HG3 GLN A 12 4.519 -2.530 -16.485 1.00 0.00 H new ATOM 0 HE21 GLN A 12 5.612 -3.772 -17.913 1.00 0.00 H new ATOM 0 HE22 GLN A 12 4.876 -4.783 -19.162 1.00 0.00 H new ATOM 186 N LEU A 13 4.278 -3.908 -13.309 1.00 0.00 N ATOM 187 CA LEU A 13 5.457 -3.914 -12.469 1.00 0.00 C ATOM 188 C LEU A 13 6.010 -5.329 -12.333 1.00 0.00 C ATOM 189 O LEU A 13 7.166 -5.554 -12.677 1.00 0.00 O ATOM 190 CB LEU A 13 5.149 -3.303 -11.099 1.00 0.00 C ATOM 191 CG LEU A 13 6.392 -3.314 -10.204 1.00 0.00 C ATOM 192 CD1 LEU A 13 7.517 -2.470 -10.802 1.00 0.00 C ATOM 193 CD2 LEU A 13 6.019 -2.765 -8.833 1.00 0.00 C ATOM 0 H LEU A 13 3.454 -3.501 -12.867 1.00 0.00 H new ATOM 0 HA LEU A 13 6.223 -3.299 -12.942 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.795 -2.280 -11.224 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.346 -3.862 -10.619 1.00 0.00 H new ATOM 0 HG LEU A 13 6.749 -4.340 -10.120 1.00 0.00 H new ATOM 0 HD11 LEU A 13 8.384 -2.499 -10.142 1.00 0.00 H new ATOM 0 HD12 LEU A 13 7.791 -2.868 -11.779 1.00 0.00 H new ATOM 0 HD13 LEU A 13 7.180 -1.439 -10.912 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.898 -2.769 -8.188 1.00 0.00 H new ATOM 0 HD22 LEU A 13 5.650 -1.745 -8.938 1.00 0.00 H new ATOM 0 HD23 LEU A 13 5.242 -3.388 -8.391 1.00 0.00 H new ATOM 205 N ASN A 14 5.208 -6.284 -11.839 1.00 0.00 N ATOM 206 CA ASN A 14 5.722 -7.628 -11.623 1.00 0.00 C ATOM 207 C ASN A 14 6.318 -8.205 -12.907 1.00 0.00 C ATOM 208 O ASN A 14 7.295 -8.953 -12.850 1.00 0.00 O ATOM 209 CB ASN A 14 4.698 -8.543 -10.932 1.00 0.00 C ATOM 210 CG ASN A 14 3.562 -9.055 -11.813 1.00 0.00 C ATOM 211 OD1 ASN A 14 3.765 -9.475 -12.946 1.00 0.00 O ATOM 212 ND2 ASN A 14 2.341 -9.021 -11.284 1.00 0.00 N ATOM 0 H ASN A 14 4.228 -6.149 -11.590 1.00 0.00 H new ATOM 0 HA ASN A 14 6.549 -7.564 -10.915 1.00 0.00 H new ATOM 0 HB2 ASN A 14 5.227 -9.402 -10.519 1.00 0.00 H new ATOM 0 HB3 ASN A 14 4.264 -8.001 -10.091 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.541 -9.351 -11.825 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.205 -8.665 -10.338 1.00 0.00 H new ATOM 219 N GLU A 15 5.738 -7.857 -14.059 1.00 0.00 N ATOM 220 CA GLU A 15 6.278 -8.217 -15.358 1.00 0.00 C ATOM 221 C GLU A 15 7.717 -7.731 -15.499 1.00 0.00 C ATOM 222 O GLU A 15 8.643 -8.528 -15.634 1.00 0.00 O ATOM 223 CB GLU A 15 5.384 -7.639 -16.454 1.00 0.00 C ATOM 224 CG GLU A 15 5.686 -8.273 -17.809 1.00 0.00 C ATOM 225 CD GLU A 15 4.814 -7.659 -18.907 1.00 0.00 C ATOM 226 OE1 GLU A 15 3.669 -8.133 -19.077 1.00 0.00 O1- ATOM 227 OE2 GLU A 15 5.297 -6.715 -19.571 1.00 0.00 O ATOM 0 H GLU A 15 4.876 -7.314 -14.109 1.00 0.00 H new ATOM 0 HA GLU A 15 6.294 -9.303 -15.455 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.338 -7.805 -16.198 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.530 -6.561 -16.514 1.00 0.00 H new ATOM 0 HG2 GLU A 15 6.739 -8.132 -18.054 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.511 -9.348 -17.759 1.00 0.00 H new ATOM 296 N LEU A 20 15.126 -5.775 -9.124 1.00 0.00 N ATOM 297 CA LEU A 20 14.893 -4.428 -8.607 1.00 0.00 C ATOM 298 C LEU A 20 14.861 -4.318 -7.085 1.00 0.00 C ATOM 299 O LEU A 20 14.914 -5.321 -6.372 1.00 0.00 O ATOM 300 CB LEU A 20 13.649 -3.827 -9.253 1.00 0.00 C ATOM 301 CG LEU A 20 12.289 -4.133 -8.620 1.00 0.00 C ATOM 302 CD1 LEU A 20 12.131 -5.552 -8.078 1.00 0.00 C ATOM 303 CD2 LEU A 20 12.001 -3.164 -7.482 1.00 0.00 C ATOM 0 HA LEU A 20 15.766 -3.841 -8.891 1.00 0.00 H new ATOM 0 HB2 LEU A 20 13.773 -2.744 -9.271 1.00 0.00 H new ATOM 0 HB3 LEU A 20 13.617 -4.161 -10.290 1.00 0.00 H new ATOM 0 HG LEU A 20 11.580 -4.023 -9.440 1.00 0.00 H new ATOM 0 HD11 LEU A 20 11.135 -5.669 -7.651 1.00 0.00 H new ATOM 0 HD12 LEU A 20 12.265 -6.268 -8.889 1.00 0.00 H new ATOM 0 HD13 LEU A 20 12.880 -5.733 -7.307 1.00 0.00 H new ATOM 0 HD21 LEU A 20 11.030 -3.396 -7.043 1.00 0.00 H new ATOM 0 HD22 LEU A 20 12.775 -3.257 -6.720 1.00 0.00 H new ATOM 0 HD23 LEU A 20 11.991 -2.144 -7.866 1.00 0.00 H new ATOM 315 N GLN A 21 14.772 -3.074 -6.592 1.00 0.00 N ATOM 316 CA GLN A 21 14.670 -2.797 -5.164 1.00 0.00 C ATOM 317 C GLN A 21 13.609 -1.738 -4.846 1.00 0.00 C ATOM 318 O GLN A 21 13.544 -0.714 -5.527 1.00 0.00 O ATOM 319 CB GLN A 21 16.027 -2.318 -4.652 1.00 0.00 C ATOM 320 CG GLN A 21 17.163 -3.154 -5.248 1.00 0.00 C ATOM 321 CD GLN A 21 18.475 -2.978 -4.485 1.00 0.00 C ATOM 322 OE1 GLN A 21 18.582 -2.155 -3.580 1.00 0.00 O ATOM 323 NE2 GLN A 21 19.492 -3.759 -4.847 1.00 0.00 N ATOM 0 H GLN A 21 14.769 -2.238 -7.176 1.00 0.00 H new ATOM 0 HA GLN A 21 14.369 -3.720 -4.669 1.00 0.00 H new ATOM 0 HB2 GLN A 21 16.168 -1.269 -4.911 1.00 0.00 H new ATOM 0 HB3 GLN A 21 16.054 -2.384 -3.564 1.00 0.00 H new ATOM 0 HG2 GLN A 21 16.879 -4.206 -5.240 1.00 0.00 H new ATOM 0 HG3 GLN A 21 17.311 -2.871 -6.290 1.00 0.00 H new ATOM 0 HE21 GLN A 21 19.373 -4.434 -5.603 1.00 0.00 H new ATOM 0 HE22 GLN A 21 20.389 -3.682 -4.368 1.00 0.00 H new ATOM 332 N TYR A 22 12.778 -1.966 -3.820 1.00 0.00 N ATOM 333 CA TYR A 22 11.916 -0.923 -3.267 1.00 0.00 C ATOM 334 C TYR A 22 12.519 -0.477 -1.940 1.00 0.00 C ATOM 335 O TYR A 22 12.927 -1.302 -1.124 1.00 0.00 O ATOM 336 CB TYR A 22 10.471 -1.401 -3.041 1.00 0.00 C ATOM 337 CG TYR A 22 9.541 -1.078 -4.193 1.00 0.00 C ATOM 338 CD1 TYR A 22 9.740 -1.733 -5.414 1.00 0.00 C ATOM 339 CD2 TYR A 22 8.496 -0.140 -4.061 1.00 0.00 C ATOM 340 CE1 TYR A 22 8.935 -1.439 -6.522 1.00 0.00 C ATOM 341 CE2 TYR A 22 7.718 0.188 -5.180 1.00 0.00 C ATOM 342 CZ TYR A 22 7.936 -0.452 -6.414 1.00 0.00 C ATOM 343 OH TYR A 22 7.187 -0.119 -7.499 1.00 0.00 O ATOM 0 H TYR A 22 12.687 -2.870 -3.357 1.00 0.00 H new ATOM 0 HA TYR A 22 11.864 -0.103 -3.983 1.00 0.00 H new ATOM 0 HB2 TYR A 22 10.474 -2.479 -2.878 1.00 0.00 H new ATOM 0 HB3 TYR A 22 10.083 -0.942 -2.131 1.00 0.00 H new ATOM 0 HD1 TYR A 22 10.522 -2.473 -5.503 1.00 0.00 H new ATOM 0 HD2 TYR A 22 8.297 0.322 -3.105 1.00 0.00 H new ATOM 0 HE1 TYR A 22 9.079 -1.966 -7.454 1.00 0.00 H new ATOM 0 HE2 TYR A 22 6.945 0.938 -5.094 1.00 0.00 H new ATOM 0 HH TYR A 22 7.614 -0.466 -8.310 1.00 0.00 H new ATOM 353 N MET A 23 12.570 0.837 -1.736 1.00 0.00 N ATOM 354 CA MET A 23 13.090 1.438 -0.517 1.00 0.00 C ATOM 355 C MET A 23 12.137 2.526 -0.028 1.00 0.00 C ATOM 356 O MET A 23 11.612 3.306 -0.820 1.00 0.00 O ATOM 357 CB MET A 23 14.526 1.931 -0.726 1.00 0.00 C ATOM 358 CG MET A 23 14.639 2.986 -1.825 1.00 0.00 C ATOM 359 SD MET A 23 16.332 3.459 -2.237 1.00 0.00 S ATOM 360 CE MET A 23 16.781 2.031 -3.252 1.00 0.00 C ATOM 0 H MET A 23 12.247 1.519 -2.422 1.00 0.00 H new ATOM 0 HA MET A 23 13.144 0.688 0.272 1.00 0.00 H new ATOM 0 HB2 MET A 23 14.902 2.346 0.209 1.00 0.00 H new ATOM 0 HB3 MET A 23 15.163 1.083 -0.977 1.00 0.00 H new ATOM 0 HG2 MET A 23 14.151 2.610 -2.724 1.00 0.00 H new ATOM 0 HG3 MET A 23 14.092 3.876 -1.514 1.00 0.00 H new ATOM 0 HE1 MET A 23 17.622 1.510 -2.795 1.00 0.00 H new ATOM 0 HE2 MET A 23 15.930 1.354 -3.324 1.00 0.00 H new ATOM 0 HE3 MET A 23 17.062 2.368 -4.250 1.00 0.00 H new ATOM 370 N LEU A 24 11.905 2.582 1.289 1.00 0.00 N ATOM 371 CA LEU A 24 10.890 3.447 1.870 1.00 0.00 C ATOM 372 C LEU A 24 11.560 4.652 2.519 1.00 0.00 C ATOM 373 O LEU A 24 12.486 4.530 3.323 1.00 0.00 O ATOM 374 CB LEU A 24 10.088 2.623 2.884 1.00 0.00 C ATOM 375 CG LEU A 24 8.964 3.368 3.623 1.00 0.00 C ATOM 376 CD1 LEU A 24 9.486 4.218 4.779 1.00 0.00 C ATOM 377 CD2 LEU A 24 8.102 4.245 2.720 1.00 0.00 C ATOM 0 H LEU A 24 12.418 2.028 1.974 1.00 0.00 H new ATOM 0 HA LEU A 24 10.209 3.825 1.108 1.00 0.00 H new ATOM 0 HB2 LEU A 24 9.651 1.771 2.364 1.00 0.00 H new ATOM 0 HB3 LEU A 24 10.780 2.223 3.625 1.00 0.00 H new ATOM 0 HG LEU A 24 8.336 2.567 4.013 1.00 0.00 H new ATOM 0 HD11 LEU A 24 8.651 4.722 5.266 1.00 0.00 H new ATOM 0 HD12 LEU A 24 9.994 3.578 5.500 1.00 0.00 H new ATOM 0 HD13 LEU A 24 10.186 4.961 4.397 1.00 0.00 H new ATOM 0 HD21 LEU A 24 7.333 4.736 3.316 1.00 0.00 H new ATOM 0 HD22 LEU A 24 8.727 4.999 2.241 1.00 0.00 H new ATOM 0 HD23 LEU A 24 7.630 3.627 1.956 1.00 0.00 H new ATOM 389 N LEU A 25 11.048 5.817 2.129 1.00 0.00 N ATOM 390 CA LEU A 25 11.390 7.132 2.640 1.00 0.00 C ATOM 391 C LEU A 25 10.095 7.704 3.209 1.00 0.00 C ATOM 392 O LEU A 25 9.069 7.046 3.113 1.00 0.00 O ATOM 393 CB LEU A 25 11.943 8.011 1.508 1.00 0.00 C ATOM 394 CG LEU A 25 13.119 7.371 0.758 1.00 0.00 C ATOM 395 CD1 LEU A 25 13.534 8.283 -0.389 1.00 0.00 C ATOM 396 CD2 LEU A 25 14.315 7.178 1.692 1.00 0.00 C ATOM 0 H LEU A 25 10.337 5.865 1.399 1.00 0.00 H new ATOM 0 HA LEU A 25 12.165 7.088 3.406 1.00 0.00 H new ATOM 0 HB2 LEU A 25 11.143 8.224 0.799 1.00 0.00 H new ATOM 0 HB3 LEU A 25 12.263 8.966 1.923 1.00 0.00 H new ATOM 0 HG LEU A 25 12.804 6.398 0.380 1.00 0.00 H new ATOM 0 HD11 LEU A 25 14.369 7.834 -0.927 1.00 0.00 H new ATOM 0 HD12 LEU A 25 12.694 8.416 -1.070 1.00 0.00 H new ATOM 0 HD13 LEU A 25 13.836 9.252 0.008 1.00 0.00 H new ATOM 0 HD21 LEU A 25 15.138 6.723 1.140 1.00 0.00 H new ATOM 0 HD22 LEU A 25 14.631 8.145 2.083 1.00 0.00 H new ATOM 0 HD23 LEU A 25 14.030 6.528 2.519 1.00 0.00 H new ATOM 408 N SER A 26 10.150 8.907 3.784 1.00 0.00 N ATOM 409 CA SER A 26 9.150 9.544 4.648 1.00 0.00 C ATOM 410 C SER A 26 8.065 8.709 5.312 1.00 0.00 C ATOM 411 O SER A 26 7.704 7.590 4.967 1.00 0.00 O ATOM 412 CB SER A 26 8.403 10.622 3.905 1.00 0.00 C ATOM 413 OG SER A 26 7.849 11.558 4.803 1.00 0.00 O ATOM 0 H SER A 26 10.960 9.511 3.647 1.00 0.00 H new ATOM 0 HA SER A 26 9.806 9.878 5.452 1.00 0.00 H new ATOM 0 HB2 SER A 26 9.078 11.129 3.215 1.00 0.00 H new ATOM 0 HB3 SER A 26 7.611 10.174 3.305 1.00 0.00 H new ATOM 0 HG SER A 26 6.906 11.342 4.960 1.00 0.00 H new ATOM 419 N GLN A 27 7.540 9.352 6.340 1.00 0.00 N ATOM 420 CA GLN A 27 6.646 8.801 7.304 1.00 0.00 C ATOM 421 C GLN A 27 6.468 9.841 8.407 1.00 0.00 C ATOM 422 O GLN A 27 7.006 9.703 9.506 1.00 0.00 O ATOM 423 CB GLN A 27 7.139 7.438 7.778 1.00 0.00 C ATOM 424 CG GLN A 27 6.535 6.989 9.112 1.00 0.00 C ATOM 425 CD GLN A 27 5.100 7.462 9.335 1.00 0.00 C ATOM 426 OE1 GLN A 27 4.732 7.854 10.439 1.00 0.00 O ATOM 427 NE2 GLN A 27 4.275 7.433 8.294 1.00 0.00 N ATOM 0 H GLN A 27 7.749 10.334 6.522 1.00 0.00 H new ATOM 0 HA GLN A 27 5.662 8.596 6.882 1.00 0.00 H new ATOM 0 HB2 GLN A 27 6.907 6.694 7.016 1.00 0.00 H new ATOM 0 HB3 GLN A 27 8.224 7.468 7.874 1.00 0.00 H new ATOM 0 HG2 GLN A 27 6.560 5.900 9.162 1.00 0.00 H new ATOM 0 HG3 GLN A 27 7.159 7.360 9.925 1.00 0.00 H new ATOM 0 HE21 GLN A 27 4.608 7.102 7.388 1.00 0.00 H new ATOM 0 HE22 GLN A 27 3.309 7.741 8.400 1.00 0.00 H new ATOM 436 N THR A 28 5.710 10.893 8.119 1.00 0.00 N ATOM 437 CA THR A 28 5.499 11.965 9.078 1.00 0.00 C ATOM 438 C THR A 28 4.274 12.769 8.679 1.00 0.00 C ATOM 439 O THR A 28 3.869 12.758 7.518 1.00 0.00 O ATOM 440 CB THR A 28 6.745 12.855 9.132 1.00 0.00 C ATOM 441 OG1 THR A 28 6.512 13.981 9.947 1.00 0.00 O ATOM 442 CG2 THR A 28 7.153 13.329 7.737 1.00 0.00 C ATOM 0 H THR A 28 5.232 11.024 7.228 1.00 0.00 H new ATOM 0 HA THR A 28 5.329 11.548 10.071 1.00 0.00 H new ATOM 0 HB THR A 28 7.553 12.255 9.551 1.00 0.00 H new ATOM 0 HG1 THR A 28 7.318 14.539 9.973 1.00 0.00 H new ATOM 0 HG21 THR A 28 8.040 13.958 7.811 1.00 0.00 H new ATOM 0 HG22 THR A 28 7.372 12.465 7.109 1.00 0.00 H new ATOM 0 HG23 THR A 28 6.338 13.902 7.295 1.00 0.00 H new ATOM 450 N GLY A 29 3.670 13.471 9.641 1.00 0.00 N ATOM 451 CA GLY A 29 2.469 14.238 9.382 1.00 0.00 C ATOM 452 C GLY A 29 1.763 14.639 10.672 1.00 0.00 C ATOM 453 O GLY A 29 2.315 14.482 11.761 1.00 0.00 O ATOM 0 H GLY A 29 4.001 13.518 10.605 1.00 0.00 H new ATOM 0 HA2 GLY A 29 2.725 15.133 8.815 1.00 0.00 H new ATOM 0 HA3 GLY A 29 1.790 13.652 8.763 1.00 0.00 H new ATOM 457 N PRO A 30 0.537 15.155 10.534 1.00 0.00 N ATOM 458 CA PRO A 30 -0.336 15.583 11.620 1.00 0.00 C ATOM 459 C PRO A 30 -0.721 14.505 12.614 1.00 0.00 C ATOM 460 O PRO A 30 -1.529 14.752 13.507 1.00 0.00 O ATOM 461 CB PRO A 30 -1.602 16.105 10.955 1.00 0.00 C ATOM 462 CG PRO A 30 -1.190 16.392 9.509 1.00 0.00 C ATOM 463 CD PRO A 30 -0.095 15.359 9.250 1.00 0.00 C ATOM 0 HA PRO A 30 0.208 16.322 12.208 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -2.405 15.369 11.000 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -1.967 17.005 11.449 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -2.027 16.274 8.820 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -0.820 17.410 9.390 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -0.513 14.429 8.863 1.00 0.00 H new ATOM 0 HD3 PRO A 30 0.620 15.719 8.511 1.00 0.00 H new ATOM 471 N VAL A 31 -0.142 13.324 12.446 1.00 0.00 N ATOM 472 CA VAL A 31 -0.405 12.155 13.257 1.00 0.00 C ATOM 473 C VAL A 31 -1.762 11.538 12.906 1.00 0.00 C ATOM 474 O VAL A 31 -2.239 10.635 13.588 1.00 0.00 O ATOM 475 CB VAL A 31 -0.235 12.443 14.754 1.00 0.00 C ATOM 476 CG1 VAL A 31 -0.045 11.142 15.533 1.00 0.00 C ATOM 477 CG2 VAL A 31 1.025 13.276 15.015 1.00 0.00 C ATOM 0 H VAL A 31 0.547 13.153 11.714 1.00 0.00 H new ATOM 0 HA VAL A 31 0.348 11.403 13.021 1.00 0.00 H new ATOM 0 HB VAL A 31 -1.132 12.975 15.072 1.00 0.00 H new ATOM 0 HG11 VAL A 31 0.074 11.367 16.593 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -0.917 10.503 15.393 1.00 0.00 H new ATOM 0 HG13 VAL A 31 0.844 10.627 15.169 1.00 0.00 H new ATOM 0 HG21 VAL A 31 1.121 13.465 16.084 1.00 0.00 H new ATOM 0 HG22 VAL A 31 1.901 12.731 14.663 1.00 0.00 H new ATOM 0 HG23 VAL A 31 0.950 14.225 14.484 1.00 0.00 H new ATOM 487 N HIS A 32 -2.393 12.034 11.838 1.00 0.00 N ATOM 488 CA HIS A 32 -3.619 11.460 11.310 1.00 0.00 C ATOM 489 C HIS A 32 -3.633 11.507 9.780 1.00 0.00 C ATOM 490 O HIS A 32 -4.532 10.940 9.161 1.00 0.00 O ATOM 491 CB HIS A 32 -4.837 12.157 11.916 1.00 0.00 C ATOM 492 CG HIS A 32 -4.950 13.623 11.590 1.00 0.00 C ATOM 493 ND1 HIS A 32 -4.813 14.665 12.513 1.00 0.00 N ATOM 494 CD2 HIS A 32 -5.202 14.149 10.355 1.00 0.00 C ATOM 495 CE1 HIS A 32 -4.992 15.795 11.805 1.00 0.00 C ATOM 496 NE2 HIS A 32 -5.222 15.516 10.510 1.00 0.00 N ATOM 0 H HIS A 32 -2.062 12.847 11.319 1.00 0.00 H new ATOM 0 HA HIS A 32 -3.664 10.409 11.596 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -5.738 11.651 11.569 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -4.803 12.041 12.999 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -5.355 13.600 9.438 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -4.956 16.791 12.221 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -5.383 16.200 9.770 1.00 0.00 H new ATOM 504 N ALA A 33 -2.648 12.174 9.175 1.00 0.00 N ATOM 505 CA ALA A 33 -2.416 12.115 7.740 1.00 0.00 C ATOM 506 C ALA A 33 -0.913 11.941 7.496 1.00 0.00 C ATOM 507 O ALA A 33 -0.206 12.912 7.236 1.00 0.00 O ATOM 508 CB ALA A 33 -2.964 13.379 7.081 1.00 0.00 C ATOM 0 H ALA A 33 -1.989 12.772 9.674 1.00 0.00 H new ATOM 0 HA ALA A 33 -2.936 11.266 7.295 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -2.790 13.334 6.006 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -4.034 13.454 7.272 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -2.460 14.253 7.494 1.00 0.00 H new ATOM 514 N PRO A 34 -0.418 10.702 7.573 1.00 0.00 N ATOM 515 CA PRO A 34 0.993 10.370 7.432 1.00 0.00 C ATOM 516 C PRO A 34 1.437 10.413 5.975 1.00 0.00 C ATOM 517 O PRO A 34 0.742 9.908 5.096 1.00 0.00 O ATOM 518 CB PRO A 34 1.114 8.952 7.981 1.00 0.00 C ATOM 519 CG PRO A 34 -0.249 8.337 7.677 1.00 0.00 C ATOM 520 CD PRO A 34 -1.211 9.511 7.821 1.00 0.00 C ATOM 0 HA PRO A 34 1.626 11.083 7.961 1.00 0.00 H new ATOM 0 HB2 PRO A 34 1.920 8.401 7.497 1.00 0.00 H new ATOM 0 HB3 PRO A 34 1.325 8.952 9.050 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -0.282 7.912 6.674 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -0.490 7.533 8.372 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -2.033 9.433 7.110 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -1.653 9.535 8.817 1.00 0.00 H new ATOM 528 N LEU A 35 2.600 11.017 5.719 1.00 0.00 N ATOM 529 CA LEU A 35 3.184 11.008 4.384 1.00 0.00 C ATOM 530 C LEU A 35 4.351 10.029 4.294 1.00 0.00 C ATOM 531 O LEU A 35 5.335 10.118 5.033 1.00 0.00 O ATOM 532 CB LEU A 35 3.634 12.419 3.999 1.00 0.00 C ATOM 533 CG LEU A 35 4.111 12.583 2.554 1.00 0.00 C ATOM 534 CD1 LEU A 35 5.543 12.111 2.346 1.00 0.00 C ATOM 535 CD2 LEU A 35 3.181 11.874 1.577 1.00 0.00 C ATOM 0 H LEU A 35 3.151 11.515 6.418 1.00 0.00 H new ATOM 0 HA LEU A 35 2.420 10.675 3.681 1.00 0.00 H new ATOM 0 HB2 LEU A 35 2.805 13.106 4.171 1.00 0.00 H new ATOM 0 HB3 LEU A 35 4.441 12.720 4.667 1.00 0.00 H new ATOM 0 HG LEU A 35 4.088 13.654 2.352 1.00 0.00 H new ATOM 0 HD11 LEU A 35 5.825 12.252 1.303 1.00 0.00 H new ATOM 0 HD12 LEU A 35 6.213 12.688 2.984 1.00 0.00 H new ATOM 0 HD13 LEU A 35 5.619 11.054 2.602 1.00 0.00 H new ATOM 0 HD21 LEU A 35 3.549 12.011 0.560 1.00 0.00 H new ATOM 0 HD22 LEU A 35 3.149 10.810 1.812 1.00 0.00 H new ATOM 0 HD23 LEU A 35 2.178 12.294 1.659 1.00 0.00 H new ATOM 547 N PHE A 36 4.184 9.095 3.350 1.00 0.00 N ATOM 548 CA PHE A 36 5.130 8.050 3.011 1.00 0.00 C ATOM 549 C PHE A 36 5.599 8.277 1.584 1.00 0.00 C ATOM 550 O PHE A 36 4.794 8.562 0.700 1.00 0.00 O ATOM 551 CB PHE A 36 4.459 6.677 3.061 1.00 0.00 C ATOM 552 CG PHE A 36 4.210 6.086 4.427 1.00 0.00 C ATOM 553 CD1 PHE A 36 3.083 6.487 5.161 1.00 0.00 C ATOM 554 CD2 PHE A 36 5.094 5.134 4.953 1.00 0.00 C ATOM 555 CE1 PHE A 36 2.831 5.919 6.416 1.00 0.00 C ATOM 556 CE2 PHE A 36 4.841 4.567 6.212 1.00 0.00 C ATOM 557 CZ PHE A 36 3.703 4.952 6.937 1.00 0.00 C ATOM 0 H PHE A 36 3.340 9.054 2.779 1.00 0.00 H new ATOM 0 HA PHE A 36 5.956 8.079 3.721 1.00 0.00 H new ATOM 0 HB2 PHE A 36 3.503 6.748 2.543 1.00 0.00 H new ATOM 0 HB3 PHE A 36 5.076 5.978 2.497 1.00 0.00 H new ATOM 0 HD1 PHE A 36 2.412 7.232 4.759 1.00 0.00 H new ATOM 0 HD2 PHE A 36 5.967 4.837 4.391 1.00 0.00 H new ATOM 0 HE1 PHE A 36 1.965 6.226 6.983 1.00 0.00 H new ATOM 0 HE2 PHE A 36 5.521 3.835 6.622 1.00 0.00 H new ATOM 0 HZ PHE A 36 3.498 4.503 7.898 1.00 0.00 H new ATOM 567 N VAL A 37 6.906 8.152 1.349 1.00 0.00 N ATOM 568 CA VAL A 37 7.424 8.249 -0.005 1.00 0.00 C ATOM 569 C VAL A 37 8.280 7.035 -0.295 1.00 0.00 C ATOM 570 O VAL A 37 9.326 6.829 0.311 1.00 0.00 O ATOM 571 CB VAL A 37 8.172 9.561 -0.259 1.00 0.00 C ATOM 572 CG1 VAL A 37 7.171 10.672 -0.506 1.00 0.00 C ATOM 573 CG2 VAL A 37 8.984 10.064 0.911 1.00 0.00 C ATOM 0 H VAL A 37 7.610 7.986 2.068 1.00 0.00 H new ATOM 0 HA VAL A 37 6.583 8.264 -0.698 1.00 0.00 H new ATOM 0 HB VAL A 37 8.831 9.335 -1.097 1.00 0.00 H new ATOM 0 HG11 VAL A 37 7.702 11.607 -0.687 1.00 0.00 H new ATOM 0 HG12 VAL A 37 6.562 10.426 -1.376 1.00 0.00 H new ATOM 0 HG13 VAL A 37 6.528 10.783 0.367 1.00 0.00 H new ATOM 0 HG21 VAL A 37 9.477 10.997 0.637 1.00 0.00 H new ATOM 0 HG22 VAL A 37 8.326 10.238 1.763 1.00 0.00 H new ATOM 0 HG23 VAL A 37 9.735 9.321 1.179 1.00 0.00 H new ATOM 583 N MET A 38 7.829 6.213 -1.238 1.00 0.00 N ATOM 584 CA MET A 38 8.529 4.984 -1.571 1.00 0.00 C ATOM 585 C MET A 38 9.244 5.211 -2.887 1.00 0.00 C ATOM 586 O MET A 38 8.661 5.765 -3.816 1.00 0.00 O ATOM 587 CB MET A 38 7.546 3.823 -1.693 1.00 0.00 C ATOM 588 CG MET A 38 6.993 3.549 -0.303 1.00 0.00 C ATOM 589 SD MET A 38 6.016 2.038 -0.136 1.00 0.00 S ATOM 590 CE MET A 38 7.333 0.939 0.444 1.00 0.00 C ATOM 0 H MET A 38 6.983 6.378 -1.783 1.00 0.00 H new ATOM 0 HA MET A 38 9.242 4.728 -0.787 1.00 0.00 H new ATOM 0 HB2 MET A 38 6.741 4.072 -2.384 1.00 0.00 H new ATOM 0 HB3 MET A 38 8.044 2.938 -2.090 1.00 0.00 H new ATOM 0 HG2 MET A 38 7.827 3.501 0.397 1.00 0.00 H new ATOM 0 HG3 MET A 38 6.374 4.395 -0.004 1.00 0.00 H new ATOM 0 HE1 MET A 38 7.001 -0.097 0.372 1.00 0.00 H new ATOM 0 HE2 MET A 38 8.221 1.079 -0.172 1.00 0.00 H new ATOM 0 HE3 MET A 38 7.571 1.172 1.482 1.00 0.00 H new ATOM 600 N SER A 39 10.501 4.784 -2.974 1.00 0.00 N ATOM 601 CA SER A 39 11.267 4.973 -4.180 1.00 0.00 C ATOM 602 C SER A 39 11.739 3.614 -4.678 1.00 0.00 C ATOM 603 O SER A 39 12.210 2.775 -3.908 1.00 0.00 O ATOM 604 CB SER A 39 12.386 5.989 -3.931 1.00 0.00 C ATOM 605 OG SER A 39 13.461 5.411 -3.232 1.00 0.00 O ATOM 0 H SER A 39 11.000 4.308 -2.222 1.00 0.00 H new ATOM 0 HA SER A 39 10.662 5.402 -4.979 1.00 0.00 H new ATOM 0 HB2 SER A 39 12.740 6.383 -4.884 1.00 0.00 H new ATOM 0 HB3 SER A 39 11.993 6.833 -3.364 1.00 0.00 H new ATOM 0 HG SER A 39 14.159 6.084 -3.090 1.00 0.00 H new ATOM 611 N VAL A 40 11.602 3.401 -5.984 1.00 0.00 N ATOM 612 CA VAL A 40 11.928 2.126 -6.607 1.00 0.00 C ATOM 613 C VAL A 40 13.151 2.280 -7.498 1.00 0.00 C ATOM 614 O VAL A 40 13.242 3.244 -8.250 1.00 0.00 O ATOM 615 CB VAL A 40 10.722 1.597 -7.385 1.00 0.00 C ATOM 616 CG1 VAL A 40 10.278 2.560 -8.481 1.00 0.00 C ATOM 617 CG2 VAL A 40 11.062 0.252 -8.026 1.00 0.00 C ATOM 0 H VAL A 40 11.262 4.107 -6.637 1.00 0.00 H new ATOM 0 HA VAL A 40 12.169 1.395 -5.835 1.00 0.00 H new ATOM 0 HB VAL A 40 9.906 1.487 -6.671 1.00 0.00 H new ATOM 0 HG11 VAL A 40 9.419 2.142 -9.006 1.00 0.00 H new ATOM 0 HG12 VAL A 40 10.001 3.516 -8.036 1.00 0.00 H new ATOM 0 HG13 VAL A 40 11.096 2.711 -9.186 1.00 0.00 H new ATOM 0 HG21 VAL A 40 10.197 -0.117 -8.578 1.00 0.00 H new ATOM 0 HG22 VAL A 40 11.902 0.377 -8.709 1.00 0.00 H new ATOM 0 HG23 VAL A 40 11.329 -0.464 -7.249 1.00 0.00 H new ATOM 627 N GLU A 41 14.077 1.323 -7.403 1.00 0.00 N ATOM 628 CA GLU A 41 15.337 1.345 -8.127 1.00 0.00 C ATOM 629 C GLU A 41 15.403 0.190 -9.118 1.00 0.00 C ATOM 630 O GLU A 41 15.313 -0.975 -8.729 1.00 0.00 O ATOM 631 CB GLU A 41 16.490 1.245 -7.124 1.00 0.00 C ATOM 632 CG GLU A 41 17.839 1.180 -7.844 1.00 0.00 C ATOM 633 CD GLU A 41 18.998 1.126 -6.853 1.00 0.00 C ATOM 634 OE1 GLU A 41 19.486 2.212 -6.468 1.00 0.00 O ATOM 635 OE2 GLU A 41 19.392 -0.001 -6.485 1.00 0.00 O1- ATOM 0 H GLU A 41 13.965 0.501 -6.810 1.00 0.00 H new ATOM 0 HA GLU A 41 15.416 2.278 -8.686 1.00 0.00 H new ATOM 0 HB2 GLU A 41 16.471 2.106 -6.456 1.00 0.00 H new ATOM 0 HB3 GLU A 41 16.362 0.358 -6.504 1.00 0.00 H new ATOM 0 HG2 GLU A 41 17.867 0.301 -8.487 1.00 0.00 H new ATOM 0 HG3 GLU A 41 17.951 2.051 -8.490 1.00 0.00 H new ATOM 642 N VAL A 42 15.566 0.539 -10.399 1.00 0.00 N ATOM 643 CA VAL A 42 15.758 -0.413 -11.485 1.00 0.00 C ATOM 644 C VAL A 42 16.886 0.085 -12.387 1.00 0.00 C ATOM 645 O VAL A 42 16.897 1.257 -12.754 1.00 0.00 O ATOM 646 CB VAL A 42 14.473 -0.544 -12.305 1.00 0.00 C ATOM 647 CG1 VAL A 42 14.687 -1.594 -13.394 1.00 0.00 C ATOM 648 CG2 VAL A 42 13.290 -0.973 -11.442 1.00 0.00 C ATOM 0 H VAL A 42 15.567 1.510 -10.710 1.00 0.00 H new ATOM 0 HA VAL A 42 16.013 -1.388 -11.069 1.00 0.00 H new ATOM 0 HB VAL A 42 14.247 0.432 -12.735 1.00 0.00 H new ATOM 0 HG11 VAL A 42 13.777 -1.696 -13.985 1.00 0.00 H new ATOM 0 HG12 VAL A 42 15.507 -1.285 -14.041 1.00 0.00 H new ATOM 0 HG13 VAL A 42 14.930 -2.552 -12.933 1.00 0.00 H new ATOM 0 HG21 VAL A 42 12.398 -1.054 -12.062 1.00 0.00 H new ATOM 0 HG22 VAL A 42 13.504 -1.940 -10.986 1.00 0.00 H new ATOM 0 HG23 VAL A 42 13.122 -0.232 -10.660 1.00 0.00 H new ATOM 658 N ASN A 43 17.828 -0.792 -12.746 1.00 0.00 N ATOM 659 CA ASN A 43 18.954 -0.477 -13.627 1.00 0.00 C ATOM 660 C ASN A 43 19.802 0.730 -13.176 1.00 0.00 C ATOM 661 O ASN A 43 20.703 1.146 -13.901 1.00 0.00 O ATOM 662 CB ASN A 43 18.419 -0.309 -15.057 1.00 0.00 C ATOM 663 CG ASN A 43 19.530 -0.254 -16.095 1.00 0.00 C ATOM 664 OD1 ASN A 43 19.760 0.781 -16.711 1.00 0.00 O ATOM 665 ND2 ASN A 43 20.226 -1.371 -16.293 1.00 0.00 N ATOM 0 H ASN A 43 17.828 -1.760 -12.425 1.00 0.00 H new ATOM 0 HA ASN A 43 19.654 -1.311 -13.582 1.00 0.00 H new ATOM 0 HB2 ASN A 43 17.750 -1.137 -15.290 1.00 0.00 H new ATOM 0 HB3 ASN A 43 17.828 0.605 -15.115 1.00 0.00 H new ATOM 0 HD21 ASN A 43 20.982 -1.386 -16.978 1.00 0.00 H new ATOM 0 HD22 ASN A 43 20.004 -2.212 -15.760 1.00 0.00 H new ATOM 672 N GLY A 44 19.528 1.298 -11.993 1.00 0.00 N ATOM 673 CA GLY A 44 20.256 2.448 -11.470 1.00 0.00 C ATOM 674 C GLY A 44 19.435 3.729 -11.555 1.00 0.00 C ATOM 675 O GLY A 44 19.939 4.803 -11.230 1.00 0.00 O ATOM 0 H GLY A 44 18.789 0.965 -11.373 1.00 0.00 H new ATOM 0 HA2 GLY A 44 20.531 2.262 -10.432 1.00 0.00 H new ATOM 0 HA3 GLY A 44 21.184 2.574 -12.028 1.00 0.00 H new ATOM 679 N GLN A 45 18.179 3.614 -11.989 1.00 0.00 N ATOM 680 CA GLN A 45 17.253 4.720 -12.048 1.00 0.00 C ATOM 681 C GLN A 45 16.292 4.545 -10.886 1.00 0.00 C ATOM 682 O GLN A 45 15.763 3.454 -10.677 1.00 0.00 O ATOM 683 CB GLN A 45 16.497 4.671 -13.375 1.00 0.00 C ATOM 684 CG GLN A 45 17.355 5.264 -14.483 1.00 0.00 C ATOM 685 CD GLN A 45 16.685 5.163 -15.850 1.00 0.00 C ATOM 686 OE1 GLN A 45 15.844 4.300 -16.080 1.00 0.00 O ATOM 687 NE2 GLN A 45 17.052 6.047 -16.772 1.00 0.00 N ATOM 0 H GLN A 45 17.781 2.732 -12.312 1.00 0.00 H new ATOM 0 HA GLN A 45 17.764 5.680 -11.983 1.00 0.00 H new ATOM 0 HB2 GLN A 45 16.236 3.641 -13.617 1.00 0.00 H new ATOM 0 HB3 GLN A 45 15.562 5.225 -13.291 1.00 0.00 H new ATOM 0 HG2 GLN A 45 17.562 6.310 -14.259 1.00 0.00 H new ATOM 0 HG3 GLN A 45 18.315 4.748 -14.512 1.00 0.00 H new ATOM 0 HE21 GLN A 45 17.754 6.753 -16.551 1.00 0.00 H new ATOM 0 HE22 GLN A 45 16.632 6.019 -17.701 1.00 0.00 H new ATOM 696 N VAL A 46 16.070 5.619 -10.132 1.00 0.00 N ATOM 697 CA VAL A 46 15.240 5.558 -8.944 1.00 0.00 C ATOM 698 C VAL A 46 14.141 6.599 -9.053 1.00 0.00 C ATOM 699 O VAL A 46 14.402 7.741 -9.429 1.00 0.00 O ATOM 700 CB VAL A 46 16.081 5.758 -7.677 1.00 0.00 C ATOM 701 CG1 VAL A 46 15.234 5.501 -6.434 1.00 0.00 C ATOM 702 CG2 VAL A 46 17.276 4.809 -7.662 1.00 0.00 C ATOM 0 H VAL A 46 16.457 6.542 -10.328 1.00 0.00 H new ATOM 0 HA VAL A 46 14.784 4.571 -8.869 1.00 0.00 H new ATOM 0 HB VAL A 46 16.439 6.787 -7.675 1.00 0.00 H new ATOM 0 HG11 VAL A 46 15.843 5.646 -5.542 1.00 0.00 H new ATOM 0 HG12 VAL A 46 14.394 6.195 -6.416 1.00 0.00 H new ATOM 0 HG13 VAL A 46 14.859 4.478 -6.454 1.00 0.00 H new ATOM 0 HG21 VAL A 46 17.857 4.970 -6.754 1.00 0.00 H new ATOM 0 HG22 VAL A 46 16.922 3.778 -7.689 1.00 0.00 H new ATOM 0 HG23 VAL A 46 17.903 5.000 -8.533 1.00 0.00 H new ATOM 712 N PHE A 47 12.912 6.197 -8.725 1.00 0.00 N ATOM 713 CA PHE A 47 11.757 7.072 -8.824 1.00 0.00 C ATOM 714 C PHE A 47 10.943 6.985 -7.547 1.00 0.00 C ATOM 715 O PHE A 47 10.703 5.898 -7.038 1.00 0.00 O ATOM 716 CB PHE A 47 10.926 6.708 -10.052 1.00 0.00 C ATOM 717 CG PHE A 47 11.566 7.180 -11.334 1.00 0.00 C ATOM 718 CD1 PHE A 47 12.637 6.469 -11.899 1.00 0.00 C ATOM 719 CD2 PHE A 47 11.095 8.344 -11.954 1.00 0.00 C ATOM 720 CE1 PHE A 47 13.251 6.949 -13.061 1.00 0.00 C ATOM 721 CE2 PHE A 47 11.710 8.818 -13.119 1.00 0.00 C ATOM 722 CZ PHE A 47 12.799 8.132 -13.661 1.00 0.00 C ATOM 0 H PHE A 47 12.696 5.260 -8.386 1.00 0.00 H new ATOM 0 HA PHE A 47 12.085 8.104 -8.945 1.00 0.00 H new ATOM 0 HB2 PHE A 47 10.793 5.627 -10.091 1.00 0.00 H new ATOM 0 HB3 PHE A 47 9.933 7.148 -9.960 1.00 0.00 H new ATOM 0 HD1 PHE A 47 12.985 5.556 -11.439 1.00 0.00 H new ATOM 0 HD2 PHE A 47 10.256 8.877 -11.533 1.00 0.00 H new ATOM 0 HE1 PHE A 47 14.076 6.406 -13.497 1.00 0.00 H new ATOM 0 HE2 PHE A 47 11.343 9.713 -13.598 1.00 0.00 H new ATOM 0 HZ PHE A 47 13.293 8.513 -14.543 1.00 0.00 H new ATOM 732 N GLU A 48 10.529 8.153 -7.044 1.00 0.00 N ATOM 733 CA GLU A 48 9.927 8.305 -5.734 1.00 0.00 C ATOM 734 C GLU A 48 8.469 8.731 -5.877 1.00 0.00 C ATOM 735 O GLU A 48 8.149 9.611 -6.676 1.00 0.00 O ATOM 736 CB GLU A 48 10.741 9.346 -4.968 1.00 0.00 C ATOM 737 CG GLU A 48 10.369 9.356 -3.489 1.00 0.00 C ATOM 738 CD GLU A 48 10.944 10.591 -2.799 1.00 0.00 C ATOM 739 OE1 GLU A 48 12.174 10.606 -2.575 1.00 0.00 O1- ATOM 740 OE2 GLU A 48 10.148 11.510 -2.503 1.00 0.00 O ATOM 0 H GLU A 48 10.609 9.032 -7.555 1.00 0.00 H new ATOM 0 HA GLU A 48 9.935 7.362 -5.188 1.00 0.00 H new ATOM 0 HB2 GLU A 48 11.804 9.133 -5.077 1.00 0.00 H new ATOM 0 HB3 GLU A 48 10.569 10.334 -5.396 1.00 0.00 H new ATOM 0 HG2 GLU A 48 9.284 9.344 -3.381 1.00 0.00 H new ATOM 0 HG3 GLU A 48 10.747 8.454 -3.007 1.00 0.00 H new ATOM 747 N GLY A 49 7.581 8.105 -5.099 1.00 0.00 N ATOM 748 CA GLY A 49 6.156 8.401 -5.138 1.00 0.00 C ATOM 749 C GLY A 49 5.637 8.710 -3.737 1.00 0.00 C ATOM 750 O GLY A 49 5.968 7.993 -2.791 1.00 0.00 O ATOM 0 H GLY A 49 7.835 7.381 -4.427 1.00 0.00 H new ATOM 0 HA2 GLY A 49 5.973 9.251 -5.796 1.00 0.00 H new ATOM 0 HA3 GLY A 49 5.613 7.552 -5.555 1.00 0.00 H new ATOM 754 N SER A 50 4.831 9.771 -3.612 1.00 0.00 N ATOM 755 CA SER A 50 4.314 10.241 -2.332 1.00 0.00 C ATOM 756 C SER A 50 2.843 9.881 -2.181 1.00 0.00 C ATOM 757 O SER A 50 1.981 10.338 -2.932 1.00 0.00 O ATOM 758 CB SER A 50 4.534 11.753 -2.184 1.00 0.00 C ATOM 759 OG SER A 50 3.864 12.464 -3.208 1.00 0.00 O ATOM 0 H SER A 50 4.520 10.329 -4.407 1.00 0.00 H new ATOM 0 HA SER A 50 4.863 9.742 -1.533 1.00 0.00 H new ATOM 0 HB2 SER A 50 4.173 12.083 -1.210 1.00 0.00 H new ATOM 0 HB3 SER A 50 5.601 11.974 -2.220 1.00 0.00 H new ATOM 0 HG SER A 50 3.029 12.003 -3.434 1.00 0.00 H new ATOM 765 N GLY A 51 2.572 9.044 -1.183 1.00 0.00 N ATOM 766 CA GLY A 51 1.233 8.584 -0.872 1.00 0.00 C ATOM 767 C GLY A 51 0.955 8.611 0.626 1.00 0.00 C ATOM 768 O GLY A 51 1.884 8.536 1.434 1.00 0.00 O ATOM 0 H GLY A 51 3.288 8.665 -0.564 1.00 0.00 H new ATOM 0 HA2 GLY A 51 0.505 9.211 -1.387 1.00 0.00 H new ATOM 0 HA3 GLY A 51 1.102 7.569 -1.247 1.00 0.00 H new ATOM 772 N PRO A 52 -0.322 8.720 1.010 1.00 0.00 N ATOM 773 CA PRO A 52 -0.753 8.414 2.355 1.00 0.00 C ATOM 774 C PRO A 52 -0.694 6.900 2.408 1.00 0.00 C ATOM 775 O PRO A 52 -1.132 6.246 1.463 1.00 0.00 O ATOM 776 CB PRO A 52 -2.190 8.902 2.469 1.00 0.00 C ATOM 777 CG PRO A 52 -2.690 8.731 1.035 1.00 0.00 C ATOM 778 CD PRO A 52 -1.463 9.101 0.198 1.00 0.00 C ATOM 0 HA PRO A 52 -0.163 8.867 3.152 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -2.769 8.309 3.178 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -2.245 9.939 2.801 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -3.018 7.710 0.841 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -3.536 9.384 0.822 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -1.462 8.573 -0.755 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -1.447 10.167 -0.028 1.00 0.00 H new ATOM 786 N THR A 53 -0.163 6.335 3.491 1.00 0.00 N ATOM 787 CA THR A 53 0.003 4.893 3.619 1.00 0.00 C ATOM 788 C THR A 53 1.072 4.386 2.647 1.00 0.00 C ATOM 789 O THR A 53 1.465 5.095 1.721 1.00 0.00 O ATOM 790 CB THR A 53 -1.342 4.168 3.428 1.00 0.00 C ATOM 791 OG1 THR A 53 -1.598 3.881 2.071 1.00 0.00 O ATOM 792 CG2 THR A 53 -2.520 4.943 4.020 1.00 0.00 C ATOM 0 H THR A 53 0.162 6.864 4.300 1.00 0.00 H new ATOM 0 HA THR A 53 0.348 4.669 4.629 1.00 0.00 H new ATOM 0 HB THR A 53 -1.247 3.230 3.975 1.00 0.00 H new ATOM 0 HG1 THR A 53 -1.768 4.716 1.586 1.00 0.00 H new ATOM 0 HG21 THR A 53 -3.442 4.385 3.856 1.00 0.00 H new ATOM 0 HG22 THR A 53 -2.364 5.080 5.090 1.00 0.00 H new ATOM 0 HG23 THR A 53 -2.595 5.917 3.536 1.00 0.00 H new ATOM 800 N LYS A 54 1.550 3.155 2.842 1.00 0.00 N ATOM 801 CA LYS A 54 2.602 2.597 1.995 1.00 0.00 C ATOM 802 C LYS A 54 2.089 2.248 0.594 1.00 0.00 C ATOM 803 O LYS A 54 2.873 2.205 -0.353 1.00 0.00 O ATOM 804 CB LYS A 54 3.170 1.334 2.657 1.00 0.00 C ATOM 805 CG LYS A 54 3.812 1.647 4.013 1.00 0.00 C ATOM 806 CD LYS A 54 4.347 0.357 4.637 1.00 0.00 C ATOM 807 CE LYS A 54 5.025 0.654 5.976 1.00 0.00 C ATOM 808 NZ LYS A 54 5.607 -0.566 6.561 1.00 0.00 N1+ ATOM 0 H LYS A 54 1.225 2.528 3.578 1.00 0.00 H new ATOM 0 HA LYS A 54 3.378 3.355 1.886 1.00 0.00 H new ATOM 0 HB2 LYS A 54 2.373 0.603 2.792 1.00 0.00 H new ATOM 0 HB3 LYS A 54 3.911 0.880 1.999 1.00 0.00 H new ATOM 0 HG2 LYS A 54 4.622 2.365 3.886 1.00 0.00 H new ATOM 0 HG3 LYS A 54 3.079 2.107 4.676 1.00 0.00 H new ATOM 0 HD2 LYS A 54 3.530 -0.349 4.785 1.00 0.00 H new ATOM 0 HD3 LYS A 54 5.058 -0.115 3.959 1.00 0.00 H new ATOM 0 HE2 LYS A 54 5.806 1.400 5.833 1.00 0.00 H new ATOM 0 HE3 LYS A 54 4.299 1.081 6.667 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 6.060 -0.334 7.468 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 4.856 -1.268 6.718 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 6.317 -0.959 5.910 1.00 0.00 H new ATOM 822 N LYS A 55 0.783 2.003 0.460 1.00 0.00 N ATOM 823 CA LYS A 55 0.156 1.550 -0.778 1.00 0.00 C ATOM 824 C LYS A 55 0.434 2.477 -1.956 1.00 0.00 C ATOM 825 O LYS A 55 1.195 2.134 -2.857 1.00 0.00 O ATOM 826 CB LYS A 55 -1.341 1.393 -0.522 1.00 0.00 C ATOM 827 CG LYS A 55 -2.100 1.084 -1.811 1.00 0.00 C ATOM 828 CD LYS A 55 -3.543 0.772 -1.436 1.00 0.00 C ATOM 829 CE LYS A 55 -4.392 0.583 -2.689 1.00 0.00 C ATOM 830 NZ LYS A 55 -5.789 0.261 -2.336 1.00 0.00 N1+ ATOM 0 H LYS A 55 0.121 2.117 1.227 1.00 0.00 H new ATOM 0 HA LYS A 55 0.589 0.591 -1.064 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -1.506 0.593 0.199 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -1.733 2.308 -0.078 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -2.057 1.933 -2.493 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -1.648 0.237 -2.328 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -3.579 -0.130 -0.826 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -3.951 1.582 -0.832 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -4.365 1.491 -3.292 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -3.973 -0.217 -3.299 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -6.347 0.137 -3.205 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -5.813 -0.618 -1.781 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -6.193 1.037 -1.773 1.00 0.00 H new ATOM 844 N LYS A 56 -0.194 3.655 -1.939 1.00 0.00 N ATOM 845 CA LYS A 56 -0.100 4.626 -3.017 1.00 0.00 C ATOM 846 C LYS A 56 1.346 4.994 -3.327 1.00 0.00 C ATOM 847 O LYS A 56 1.695 5.163 -4.491 1.00 0.00 O ATOM 848 CB LYS A 56 -0.911 5.853 -2.630 1.00 0.00 C ATOM 849 CG LYS A 56 -0.756 6.875 -3.754 1.00 0.00 C ATOM 850 CD LYS A 56 -1.744 8.026 -3.624 1.00 0.00 C ATOM 851 CE LYS A 56 -1.713 8.804 -4.935 1.00 0.00 C ATOM 852 NZ LYS A 56 -0.460 9.573 -5.086 1.00 0.00 N1+ ATOM 0 H LYS A 56 -0.786 3.959 -1.166 1.00 0.00 H new ATOM 0 HA LYS A 56 -0.504 4.188 -3.930 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -1.960 5.592 -2.491 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -0.557 6.265 -1.685 1.00 0.00 H new ATOM 0 HG2 LYS A 56 0.261 7.268 -3.748 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -0.901 6.381 -4.715 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -2.747 7.650 -3.425 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -1.474 8.671 -2.788 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -1.818 8.112 -5.771 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -2.564 9.484 -4.975 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -0.504 10.141 -5.956 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -0.338 10.202 -4.267 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 0.345 8.917 -5.142 1.00 0.00 H new ATOM 866 N ALA A 57 2.186 5.115 -2.297 1.00 0.00 N ATOM 867 CA ALA A 57 3.585 5.434 -2.479 1.00 0.00 C ATOM 868 C ALA A 57 4.250 4.429 -3.422 1.00 0.00 C ATOM 869 O ALA A 57 4.739 4.812 -4.483 1.00 0.00 O ATOM 870 CB ALA A 57 4.265 5.489 -1.113 1.00 0.00 C ATOM 0 H ALA A 57 1.908 4.994 -1.323 1.00 0.00 H new ATOM 0 HA ALA A 57 3.686 6.412 -2.949 1.00 0.00 H new ATOM 0 HB1 ALA A 57 5.320 5.729 -1.241 1.00 0.00 H new ATOM 0 HB2 ALA A 57 3.790 6.256 -0.501 1.00 0.00 H new ATOM 0 HB3 ALA A 57 4.170 4.521 -0.620 1.00 0.00 H new ATOM 876 N LYS A 58 4.267 3.146 -3.039 1.00 0.00 N ATOM 877 CA LYS A 58 4.770 2.066 -3.885 1.00 0.00 C ATOM 878 C LYS A 58 4.068 2.019 -5.245 1.00 0.00 C ATOM 879 O LYS A 58 4.728 1.828 -6.263 1.00 0.00 O ATOM 880 CB LYS A 58 4.682 0.748 -3.104 1.00 0.00 C ATOM 881 CG LYS A 58 4.565 -0.512 -3.965 1.00 0.00 C ATOM 882 CD LYS A 58 4.551 -1.740 -3.053 1.00 0.00 C ATOM 883 CE LYS A 58 4.576 -3.033 -3.869 1.00 0.00 C ATOM 884 NZ LYS A 58 4.803 -4.207 -3.006 1.00 0.00 N1+ ATOM 0 H LYS A 58 3.930 2.831 -2.129 1.00 0.00 H new ATOM 0 HA LYS A 58 5.817 2.249 -4.128 1.00 0.00 H new ATOM 0 HB2 LYS A 58 5.567 0.658 -2.474 1.00 0.00 H new ATOM 0 HB3 LYS A 58 3.820 0.795 -2.438 1.00 0.00 H new ATOM 0 HG2 LYS A 58 3.654 -0.476 -4.562 1.00 0.00 H new ATOM 0 HG3 LYS A 58 5.401 -0.570 -4.662 1.00 0.00 H new ATOM 0 HD2 LYS A 58 5.412 -1.711 -2.386 1.00 0.00 H new ATOM 0 HD3 LYS A 58 3.660 -1.720 -2.425 1.00 0.00 H new ATOM 0 HE2 LYS A 58 3.632 -3.148 -4.402 1.00 0.00 H new ATOM 0 HE3 LYS A 58 5.362 -2.975 -4.622 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 4.815 -5.069 -3.588 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 5.715 -4.107 -2.517 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 4.039 -4.274 -2.303 1.00 0.00 H new ATOM 898 N LEU A 59 2.743 2.190 -5.270 1.00 0.00 N ATOM 899 CA LEU A 59 1.957 2.187 -6.500 1.00 0.00 C ATOM 900 C LEU A 59 2.477 3.217 -7.498 1.00 0.00 C ATOM 901 O LEU A 59 2.954 2.877 -8.581 1.00 0.00 O ATOM 902 CB LEU A 59 0.486 2.430 -6.122 1.00 0.00 C ATOM 903 CG LEU A 59 -0.518 2.348 -7.280 1.00 0.00 C ATOM 904 CD1 LEU A 59 -0.539 3.609 -8.139 1.00 0.00 C ATOM 905 CD2 LEU A 59 -0.181 1.178 -8.188 1.00 0.00 C ATOM 0 H LEU A 59 2.185 2.335 -4.429 1.00 0.00 H new ATOM 0 HA LEU A 59 2.046 1.223 -7.001 1.00 0.00 H new ATOM 0 HB2 LEU A 59 0.199 1.701 -5.364 1.00 0.00 H new ATOM 0 HB3 LEU A 59 0.405 3.416 -5.664 1.00 0.00 H new ATOM 0 HG LEU A 59 -1.498 2.224 -6.818 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -1.268 3.491 -8.941 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -0.814 4.465 -7.522 1.00 0.00 H new ATOM 0 HD13 LEU A 59 0.449 3.773 -8.568 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -0.901 1.132 -9.005 1.00 0.00 H new ATOM 0 HD22 LEU A 59 0.821 1.310 -8.595 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -0.221 0.251 -7.617 1.00 0.00 H new ATOM 917 N HIS A 60 2.379 4.491 -7.129 1.00 0.00 N ATOM 918 CA HIS A 60 2.824 5.587 -7.965 1.00 0.00 C ATOM 919 C HIS A 60 4.287 5.428 -8.370 1.00 0.00 C ATOM 920 O HIS A 60 4.649 5.703 -9.513 1.00 0.00 O ATOM 921 CB HIS A 60 2.578 6.902 -7.219 1.00 0.00 C ATOM 922 CG HIS A 60 2.576 8.121 -8.096 1.00 0.00 C ATOM 923 ND1 HIS A 60 2.703 9.437 -7.640 1.00 0.00 N ATOM 924 CD2 HIS A 60 2.447 8.126 -9.454 1.00 0.00 C ATOM 925 CE1 HIS A 60 2.634 10.201 -8.742 1.00 0.00 C ATOM 926 NE2 HIS A 60 2.482 9.446 -9.844 1.00 0.00 N ATOM 0 H HIS A 60 1.986 4.787 -6.236 1.00 0.00 H new ATOM 0 HA HIS A 60 2.253 5.590 -8.894 1.00 0.00 H new ATOM 0 HB2 HIS A 60 1.620 6.839 -6.703 1.00 0.00 H new ATOM 0 HB3 HIS A 60 3.345 7.021 -6.454 1.00 0.00 H new ATOM 0 HD2 HIS A 60 2.339 7.265 -10.096 1.00 0.00 H new ATOM 0 HE1 HIS A 60 2.693 11.279 -8.743 1.00 0.00 H new ATOM 0 HE2 HIS A 60 2.406 9.791 -10.801 1.00 0.00 H new ATOM 934 N ALA A 61 5.136 4.988 -7.438 1.00 0.00 N ATOM 935 CA ALA A 61 6.532 4.713 -7.738 1.00 0.00 C ATOM 936 C ALA A 61 6.648 3.717 -8.892 1.00 0.00 C ATOM 937 O ALA A 61 7.426 3.924 -9.820 1.00 0.00 O ATOM 938 CB ALA A 61 7.232 4.202 -6.483 1.00 0.00 C ATOM 0 H ALA A 61 4.874 4.816 -6.467 1.00 0.00 H new ATOM 0 HA ALA A 61 7.023 5.633 -8.055 1.00 0.00 H new ATOM 0 HB1 ALA A 61 8.278 3.996 -6.708 1.00 0.00 H new ATOM 0 HB2 ALA A 61 7.171 4.957 -5.699 1.00 0.00 H new ATOM 0 HB3 ALA A 61 6.747 3.287 -6.143 1.00 0.00 H new ATOM 944 N ALA A 62 5.871 2.631 -8.831 1.00 0.00 N ATOM 945 CA ALA A 62 5.834 1.628 -9.885 1.00 0.00 C ATOM 946 C ALA A 62 5.498 2.261 -11.231 1.00 0.00 C ATOM 947 O ALA A 62 6.194 2.036 -12.218 1.00 0.00 O ATOM 948 CB ALA A 62 4.786 0.569 -9.546 1.00 0.00 C ATOM 0 H ALA A 62 5.252 2.428 -8.046 1.00 0.00 H new ATOM 0 HA ALA A 62 6.820 1.168 -9.956 1.00 0.00 H new ATOM 0 HB1 ALA A 62 4.759 -0.182 -10.336 1.00 0.00 H new ATOM 0 HB2 ALA A 62 5.044 0.092 -8.600 1.00 0.00 H new ATOM 0 HB3 ALA A 62 3.807 1.040 -9.460 1.00 0.00 H new ATOM 954 N GLU A 63 4.425 3.054 -11.255 1.00 0.00 N ATOM 955 CA GLU A 63 3.955 3.741 -12.454 1.00 0.00 C ATOM 956 C GLU A 63 5.057 4.597 -13.078 1.00 0.00 C ATOM 957 O GLU A 63 5.372 4.470 -14.265 1.00 0.00 O ATOM 958 CB GLU A 63 2.770 4.634 -12.067 1.00 0.00 C ATOM 959 CG GLU A 63 1.542 3.826 -11.651 1.00 0.00 C ATOM 960 CD GLU A 63 0.655 3.537 -12.863 1.00 0.00 C ATOM 961 OE1 GLU A 63 1.186 2.979 -13.851 1.00 0.00 O1- ATOM 962 OE2 GLU A 63 -0.546 3.877 -12.794 1.00 0.00 O ATOM 0 H GLU A 63 3.853 3.238 -10.431 1.00 0.00 H new ATOM 0 HA GLU A 63 3.656 2.997 -13.192 1.00 0.00 H new ATOM 0 HB2 GLU A 63 3.065 5.289 -11.247 1.00 0.00 H new ATOM 0 HB3 GLU A 63 2.511 5.275 -12.910 1.00 0.00 H new ATOM 0 HG2 GLU A 63 1.855 2.889 -11.190 1.00 0.00 H new ATOM 0 HG3 GLU A 63 0.974 4.376 -10.901 1.00 0.00 H new ATOM 969 N LYS A 64 5.640 5.475 -12.255 1.00 0.00 N ATOM 970 CA LYS A 64 6.720 6.361 -12.678 1.00 0.00 C ATOM 971 C LYS A 64 7.878 5.572 -13.268 1.00 0.00 C ATOM 972 O LYS A 64 8.205 5.728 -14.444 1.00 0.00 O ATOM 973 CB LYS A 64 7.223 7.194 -11.499 1.00 0.00 C ATOM 974 CG LYS A 64 6.209 8.242 -11.051 1.00 0.00 C ATOM 975 CD LYS A 64 6.825 9.049 -9.910 1.00 0.00 C ATOM 976 CE LYS A 64 5.851 10.125 -9.428 1.00 0.00 C ATOM 977 NZ LYS A 64 6.488 11.013 -8.441 1.00 0.00 N1+ ATOM 0 H LYS A 64 5.373 5.588 -11.277 1.00 0.00 H new ATOM 0 HA LYS A 64 6.320 7.024 -13.445 1.00 0.00 H new ATOM 0 HB2 LYS A 64 7.452 6.533 -10.663 1.00 0.00 H new ATOM 0 HB3 LYS A 64 8.153 7.689 -11.778 1.00 0.00 H new ATOM 0 HG2 LYS A 64 5.948 8.897 -11.882 1.00 0.00 H new ATOM 0 HG3 LYS A 64 5.287 7.762 -10.722 1.00 0.00 H new ATOM 0 HD2 LYS A 64 7.081 8.385 -9.084 1.00 0.00 H new ATOM 0 HD3 LYS A 64 7.753 9.513 -10.245 1.00 0.00 H new ATOM 0 HE2 LYS A 64 5.503 10.712 -10.278 1.00 0.00 H new ATOM 0 HE3 LYS A 64 4.974 9.654 -8.985 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 5.755 11.487 -7.877 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 7.099 10.453 -7.813 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 7.061 11.727 -8.935 1.00 0.00 H new ATOM 991 N ALA A 65 8.496 4.722 -12.446 1.00 0.00 N ATOM 992 CA ALA A 65 9.644 3.933 -12.856 1.00 0.00 C ATOM 993 C ALA A 65 9.334 3.098 -14.096 1.00 0.00 C ATOM 994 O ALA A 65 10.194 2.976 -14.966 1.00 0.00 O ATOM 995 CB ALA A 65 10.093 3.056 -11.691 1.00 0.00 C ATOM 0 H ALA A 65 8.210 4.566 -11.479 1.00 0.00 H new ATOM 0 HA ALA A 65 10.457 4.606 -13.128 1.00 0.00 H new ATOM 0 HB1 ALA A 65 10.955 2.462 -11.994 1.00 0.00 H new ATOM 0 HB2 ALA A 65 10.367 3.687 -10.845 1.00 0.00 H new ATOM 0 HB3 ALA A 65 9.279 2.392 -11.400 1.00 0.00 H new ATOM 1001 N LEU A 66 8.123 2.536 -14.181 1.00 0.00 N ATOM 1002 CA LEU A 66 7.703 1.773 -15.343 1.00 0.00 C ATOM 1003 C LEU A 66 7.929 2.627 -16.582 1.00 0.00 C ATOM 1004 O LEU A 66 8.770 2.299 -17.415 1.00 0.00 O ATOM 1005 CB LEU A 66 6.229 1.364 -15.167 1.00 0.00 C ATOM 1006 CG LEU A 66 5.460 1.144 -16.479 1.00 0.00 C ATOM 1007 CD1 LEU A 66 6.070 0.051 -17.354 1.00 0.00 C ATOM 1008 CD2 LEU A 66 4.023 0.756 -16.145 1.00 0.00 C ATOM 0 H LEU A 66 7.417 2.601 -13.448 1.00 0.00 H new ATOM 0 HA LEU A 66 8.283 0.857 -15.455 1.00 0.00 H new ATOM 0 HB2 LEU A 66 6.189 0.446 -14.581 1.00 0.00 H new ATOM 0 HB3 LEU A 66 5.719 2.134 -14.588 1.00 0.00 H new ATOM 0 HG LEU A 66 5.507 2.076 -17.042 1.00 0.00 H new ATOM 0 HD11 LEU A 66 5.482 -0.056 -18.265 1.00 0.00 H new ATOM 0 HD12 LEU A 66 7.094 0.321 -17.613 1.00 0.00 H new ATOM 0 HD13 LEU A 66 6.070 -0.893 -16.809 1.00 0.00 H new ATOM 0 HD21 LEU A 66 3.465 0.597 -17.068 1.00 0.00 H new ATOM 0 HD22 LEU A 66 4.021 -0.162 -15.557 1.00 0.00 H new ATOM 0 HD23 LEU A 66 3.554 1.555 -15.571 1.00 0.00 H new ATOM 1020 N ARG A 67 7.175 3.721 -16.699 1.00 0.00 N ATOM 1021 CA ARG A 67 7.239 4.566 -17.880 1.00 0.00 C ATOM 1022 C ARG A 67 8.662 5.040 -18.139 1.00 0.00 C ATOM 1023 O ARG A 67 9.068 5.159 -19.292 1.00 0.00 O ATOM 1024 CB ARG A 67 6.263 5.724 -17.733 1.00 0.00 C ATOM 1025 CG ARG A 67 4.845 5.148 -17.736 1.00 0.00 C ATOM 1026 CD ARG A 67 3.836 6.268 -17.525 1.00 0.00 C ATOM 1027 NE ARG A 67 2.455 5.768 -17.557 1.00 0.00 N ATOM 1028 CZ ARG A 67 1.913 4.970 -16.630 1.00 0.00 C ATOM 1029 NH1 ARG A 67 2.617 4.553 -15.582 1.00 0.00 N1+ ATOM 1030 NH2 ARG A 67 0.648 4.576 -16.740 1.00 0.00 N ATOM 0 H ARG A 67 6.515 4.038 -15.988 1.00 0.00 H new ATOM 0 HA ARG A 67 6.944 3.985 -18.754 1.00 0.00 H new ATOM 0 HB2 ARG A 67 6.452 6.267 -16.807 1.00 0.00 H new ATOM 0 HB3 ARG A 67 6.388 6.434 -18.550 1.00 0.00 H new ATOM 0 HG2 ARG A 67 4.649 4.643 -18.682 1.00 0.00 H new ATOM 0 HG3 ARG A 67 4.744 4.401 -16.949 1.00 0.00 H new ATOM 0 HD2 ARG A 67 4.025 6.753 -16.567 1.00 0.00 H new ATOM 0 HD3 ARG A 67 3.967 7.026 -18.297 1.00 0.00 H new ATOM 0 HE ARG A 67 1.867 6.049 -18.342 1.00 0.00 H new ATOM 0 HH11 ARG A 67 3.589 4.841 -15.473 1.00 0.00 H new ATOM 0 HH12 ARG A 67 2.185 3.945 -14.887 1.00 0.00 H new ATOM 0 HH21 ARG A 67 0.086 4.882 -17.534 1.00 0.00 H new ATOM 0 HH22 ARG A 67 0.240 3.968 -16.030 1.00 0.00 H new ATOM 1044 N SER A 68 9.406 5.308 -17.067 1.00 0.00 N ATOM 1045 CA SER A 68 10.807 5.669 -17.173 1.00 0.00 C ATOM 1046 C SER A 68 11.661 4.561 -17.795 1.00 0.00 C ATOM 1047 O SER A 68 11.912 4.555 -18.998 1.00 0.00 O ATOM 1048 CB SER A 68 11.357 6.078 -15.810 1.00 0.00 C ATOM 1049 OG SER A 68 12.710 6.437 -15.974 1.00 0.00 O ATOM 0 H SER A 68 9.052 5.280 -16.111 1.00 0.00 H new ATOM 0 HA SER A 68 10.864 6.521 -17.850 1.00 0.00 H new ATOM 0 HB2 SER A 68 10.788 6.915 -15.405 1.00 0.00 H new ATOM 0 HB3 SER A 68 11.265 5.256 -15.100 1.00 0.00 H new ATOM 0 HG SER A 68 13.087 6.695 -15.107 1.00 0.00 H new ATOM 1055 N PHE A 69 12.096 3.618 -16.949 1.00 0.00 N ATOM 1056 CA PHE A 69 13.004 2.534 -17.301 1.00 0.00 C ATOM 1057 C PHE A 69 12.546 1.653 -18.465 1.00 0.00 C ATOM 1058 O PHE A 69 13.360 0.898 -18.984 1.00 0.00 O ATOM 1059 CB PHE A 69 13.475 1.747 -16.070 1.00 0.00 C ATOM 1060 CG PHE A 69 12.723 0.487 -15.704 1.00 0.00 C ATOM 1061 CD1 PHE A 69 12.921 -0.692 -16.444 1.00 0.00 C ATOM 1062 CD2 PHE A 69 11.841 0.486 -14.615 1.00 0.00 C ATOM 1063 CE1 PHE A 69 12.258 -1.871 -16.077 1.00 0.00 C ATOM 1064 CE2 PHE A 69 11.176 -0.693 -14.249 1.00 0.00 C ATOM 1065 CZ PHE A 69 11.398 -1.871 -14.971 1.00 0.00 C ATOM 0 H PHE A 69 11.812 3.594 -15.970 1.00 0.00 H new ATOM 0 HA PHE A 69 13.887 3.028 -17.706 1.00 0.00 H new ATOM 0 HB2 PHE A 69 14.520 1.479 -16.224 1.00 0.00 H new ATOM 0 HB3 PHE A 69 13.441 2.418 -15.211 1.00 0.00 H new ATOM 0 HD1 PHE A 69 13.585 -0.689 -17.296 1.00 0.00 H new ATOM 0 HD2 PHE A 69 11.673 1.395 -14.057 1.00 0.00 H new ATOM 0 HE1 PHE A 69 12.410 -2.777 -16.645 1.00 0.00 H new ATOM 0 HE2 PHE A 69 10.494 -0.692 -13.412 1.00 0.00 H new ATOM 0 HZ PHE A 69 10.904 -2.784 -14.674 1.00 0.00 H new ATOM 1075 N VAL A 70 11.278 1.717 -18.899 1.00 0.00 N ATOM 1076 CA VAL A 70 10.811 0.934 -20.050 1.00 0.00 C ATOM 1077 C VAL A 70 11.738 1.039 -21.270 1.00 0.00 C ATOM 1078 O VAL A 70 11.724 0.161 -22.128 1.00 0.00 O ATOM 1079 CB VAL A 70 9.375 1.340 -20.423 1.00 0.00 C ATOM 1080 CG1 VAL A 70 9.365 2.673 -21.169 1.00 0.00 C ATOM 1081 CG2 VAL A 70 8.718 0.282 -21.310 1.00 0.00 C ATOM 0 H VAL A 70 10.560 2.302 -18.471 1.00 0.00 H new ATOM 0 HA VAL A 70 10.825 -0.112 -19.744 1.00 0.00 H new ATOM 0 HB VAL A 70 8.815 1.434 -19.493 1.00 0.00 H new ATOM 0 HG11 VAL A 70 8.339 2.940 -21.423 1.00 0.00 H new ATOM 0 HG12 VAL A 70 9.796 3.448 -20.535 1.00 0.00 H new ATOM 0 HG13 VAL A 70 9.953 2.583 -22.082 1.00 0.00 H new ATOM 0 HG21 VAL A 70 7.704 0.594 -21.559 1.00 0.00 H new ATOM 0 HG22 VAL A 70 9.297 0.165 -22.226 1.00 0.00 H new ATOM 0 HG23 VAL A 70 8.685 -0.669 -20.778 1.00 0.00 H new ATOM 1091 N GLN A 71 12.548 2.101 -21.358 1.00 0.00 N ATOM 1092 CA GLN A 71 13.483 2.302 -22.463 1.00 0.00 C ATOM 1093 C GLN A 71 14.815 1.575 -22.234 1.00 0.00 C ATOM 1094 O GLN A 71 15.639 1.493 -23.142 1.00 0.00 O ATOM 1095 CB GLN A 71 13.741 3.800 -22.632 1.00 0.00 C ATOM 1096 CG GLN A 71 12.446 4.544 -22.974 1.00 0.00 C ATOM 1097 CD GLN A 71 12.675 6.044 -23.132 1.00 0.00 C ATOM 1098 OE1 GLN A 71 13.760 6.486 -23.502 1.00 0.00 O ATOM 1099 NE2 GLN A 71 11.650 6.845 -22.851 1.00 0.00 N ATOM 0 H GLN A 71 12.571 2.845 -20.661 1.00 0.00 H new ATOM 0 HA GLN A 71 13.033 1.885 -23.364 1.00 0.00 H new ATOM 0 HB2 GLN A 71 14.166 4.205 -21.714 1.00 0.00 H new ATOM 0 HB3 GLN A 71 14.476 3.960 -23.421 1.00 0.00 H new ATOM 0 HG2 GLN A 71 12.029 4.141 -23.897 1.00 0.00 H new ATOM 0 HG3 GLN A 71 11.710 4.370 -22.189 1.00 0.00 H new ATOM 0 HE21 GLN A 71 10.761 6.448 -22.546 1.00 0.00 H new ATOM 0 HE22 GLN A 71 11.753 7.856 -22.941 1.00 0.00 H new ATOM 1108 N PHE A 72 15.020 1.048 -21.023 1.00 0.00 N ATOM 1109 CA PHE A 72 16.228 0.344 -20.614 1.00 0.00 C ATOM 1110 C PHE A 72 15.883 -0.760 -19.603 1.00 0.00 C ATOM 1111 O PHE A 72 16.298 -0.698 -18.445 1.00 0.00 O ATOM 1112 CB PHE A 72 17.224 1.327 -19.999 1.00 0.00 C ATOM 1113 CG PHE A 72 17.566 2.501 -20.889 1.00 0.00 C ATOM 1114 CD1 PHE A 72 18.515 2.358 -21.911 1.00 0.00 C ATOM 1115 CD2 PHE A 72 16.932 3.735 -20.688 1.00 0.00 C ATOM 1116 CE1 PHE A 72 18.832 3.448 -22.734 1.00 0.00 C ATOM 1117 CE2 PHE A 72 17.245 4.824 -21.514 1.00 0.00 C ATOM 1118 CZ PHE A 72 18.193 4.680 -22.536 1.00 0.00 C ATOM 0 H PHE A 72 14.324 1.104 -20.280 1.00 0.00 H new ATOM 0 HA PHE A 72 16.681 -0.115 -21.492 1.00 0.00 H new ATOM 0 HB2 PHE A 72 16.814 1.703 -19.062 1.00 0.00 H new ATOM 0 HB3 PHE A 72 18.141 0.792 -19.754 1.00 0.00 H new ATOM 0 HD1 PHE A 72 19.003 1.407 -22.065 1.00 0.00 H new ATOM 0 HD2 PHE A 72 16.204 3.847 -19.898 1.00 0.00 H new ATOM 0 HE1 PHE A 72 19.566 3.339 -23.518 1.00 0.00 H new ATOM 0 HE2 PHE A 72 16.755 5.774 -21.362 1.00 0.00 H new ATOM 0 HZ PHE A 72 18.432 5.520 -23.172 1.00 0.00 H new ATOM 1128 N PRO A 73 15.121 -1.773 -20.029 1.00 0.00 N ATOM 1129 CA PRO A 73 14.685 -2.885 -19.206 1.00 0.00 C ATOM 1130 C PRO A 73 15.844 -3.838 -18.901 1.00 0.00 C ATOM 1131 O PRO A 73 16.991 -3.581 -19.267 1.00 0.00 O ATOM 1132 CB PRO A 73 13.601 -3.574 -20.036 1.00 0.00 C ATOM 1133 CG PRO A 73 14.049 -3.313 -21.471 1.00 0.00 C ATOM 1134 CD PRO A 73 14.621 -1.901 -21.381 1.00 0.00 C ATOM 0 HA PRO A 73 14.313 -2.558 -18.235 1.00 0.00 H new ATOM 0 HB2 PRO A 73 13.543 -4.641 -19.819 1.00 0.00 H new ATOM 0 HB3 PRO A 73 12.614 -3.155 -19.839 1.00 0.00 H new ATOM 0 HG2 PRO A 73 14.796 -4.034 -21.801 1.00 0.00 H new ATOM 0 HG3 PRO A 73 13.218 -3.371 -22.174 1.00 0.00 H new ATOM 0 HD2 PRO A 73 15.418 -1.753 -22.110 1.00 0.00 H new ATOM 0 HD3 PRO A 73 13.856 -1.153 -21.589 1.00 0.00 H new