USER MOD reduce.3.24.130724 H: found=0, std=0, add=513, rem=0, adj=12 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=-0.000353 K(o=-0.00035,f=-0.85) USER MOD Single : A 11 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= 0.489 K(o=0.49,f=-0.26) USER MOD Single : A 14 ASN : amide:sc=-0.00329 K(o=-0.0033,f=-0.57) USER MOD Single : A 21 GLN : amide:sc=-0.00162 K(o=-0.0016,f=-1) USER MOD Single : A 22 TYR OH : rot -100:sc= -0.728 USER MOD Single : A 23 MET CE :methyl 170:sc= 0 (180deg=-0.0984) USER MOD Single : A 26 SER OG : rot -99:sc= 0.503 USER MOD Single : A 27 GLN : amide:sc= -6.6! C(o=-6.6!,f=-3.7!) USER MOD Single : A 28 THR OG1 : rot 180:sc= -0.0273 USER MOD Single : A 32 HIS : no HD1:sc= -0.465 X(o=-0.46,f=-0.046) USER MOD Single : A 38 MET CE :methyl -179:sc= 0 (180deg=-0.00288) USER MOD Single : A 39 SER OG : rot 180:sc= -0.192 USER MOD Single : A 43 ASN : amide:sc= 0.91 K(o=0.91,f=-1.4!) USER MOD Single : A 45 GLN : amide:sc= 0 K(o=0,f=-0.64) USER MOD Single : A 50 SER OG : rot 30:sc= 0.201 USER MOD Single : A 53 THR OG1 : rot -56:sc= 1.12 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 LYS NZ :NH3+ 162:sc= -0.0584 (180deg=-0.392) USER MOD Single : A 56 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.0107) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 HIS : no HD1:sc= -2.6! C(o=-2.6!,f=-2.5!) USER MOD Single : A 64 LYS NZ :NH3+ -164:sc= 1.18 (180deg=1.07) USER MOD Single : A 68 SER OG : rot -137:sc= 1.77 USER MOD Single : A 71 GLN : amide:sc= 1.06 K(o=1.1,f=-0.065) USER MOD ----------------------------------------------------------------- ATOM 73 N PRO A 6 -5.222 0.556 -9.229 1.00 0.00 N ATOM 74 CA PRO A 6 -3.839 0.478 -8.793 1.00 0.00 C ATOM 75 C PRO A 6 -3.245 -0.864 -9.225 1.00 0.00 C ATOM 76 O PRO A 6 -2.041 -0.977 -9.459 1.00 0.00 O ATOM 77 CB PRO A 6 -3.918 0.569 -7.268 1.00 0.00 C ATOM 78 CG PRO A 6 -5.251 -0.106 -6.949 1.00 0.00 C ATOM 79 CD PRO A 6 -6.134 0.290 -8.131 1.00 0.00 C ATOM 0 HA PRO A 6 -3.209 1.260 -9.217 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -3.083 0.058 -6.790 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -3.897 1.603 -6.924 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -5.146 -1.188 -6.870 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -5.664 0.244 -6.003 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.830 -0.509 -8.385 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.732 1.171 -7.896 1.00 0.00 H new ATOM 87 N LYS A 7 -4.104 -1.887 -9.334 1.00 0.00 N ATOM 88 CA LYS A 7 -3.718 -3.226 -9.749 1.00 0.00 C ATOM 89 C LYS A 7 -3.010 -3.150 -11.095 1.00 0.00 C ATOM 90 O LYS A 7 -2.040 -3.857 -11.325 1.00 0.00 O ATOM 91 CB LYS A 7 -4.961 -4.109 -9.877 1.00 0.00 C ATOM 92 CG LYS A 7 -5.793 -4.153 -8.594 1.00 0.00 C ATOM 93 CD LYS A 7 -7.036 -5.011 -8.839 1.00 0.00 C ATOM 94 CE LYS A 7 -7.974 -4.956 -7.632 1.00 0.00 C ATOM 95 NZ LYS A 7 -9.193 -5.752 -7.865 1.00 0.00 N1+ ATOM 0 H LYS A 7 -5.100 -1.797 -9.131 1.00 0.00 H new ATOM 0 HA LYS A 7 -3.049 -3.656 -9.004 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -5.581 -3.739 -10.694 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -4.656 -5.121 -10.141 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.204 -4.568 -7.776 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -6.083 -3.145 -8.298 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -7.558 -4.659 -9.729 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -6.741 -6.043 -9.030 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -7.456 -5.330 -6.749 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -8.247 -3.921 -7.427 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -9.810 -5.695 -7.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -9.698 -5.379 -8.694 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -8.932 -6.744 -8.036 1.00 0.00 H new ATOM 109 N ASN A 8 -3.504 -2.284 -11.978 1.00 0.00 N ATOM 110 CA ASN A 8 -2.945 -2.074 -13.302 1.00 0.00 C ATOM 111 C ASN A 8 -1.457 -1.717 -13.245 1.00 0.00 C ATOM 112 O ASN A 8 -0.635 -2.433 -13.816 1.00 0.00 O ATOM 113 CB ASN A 8 -3.754 -0.983 -14.002 1.00 0.00 C ATOM 114 CG ASN A 8 -3.283 -0.726 -15.427 1.00 0.00 C ATOM 115 OD1 ASN A 8 -2.673 -1.582 -16.062 1.00 0.00 O ATOM 116 ND2 ASN A 8 -3.567 0.468 -15.939 1.00 0.00 N ATOM 0 H ASN A 8 -4.318 -1.701 -11.785 1.00 0.00 H new ATOM 0 HA ASN A 8 -3.011 -3.002 -13.870 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -4.806 -1.269 -14.017 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -3.683 -0.059 -13.428 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -3.276 0.698 -16.889 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -4.076 1.154 -15.381 1.00 0.00 H new ATOM 123 N ALA A 9 -1.097 -0.621 -12.562 1.00 0.00 N ATOM 124 CA ALA A 9 0.303 -0.237 -12.422 1.00 0.00 C ATOM 125 C ALA A 9 1.109 -1.386 -11.820 1.00 0.00 C ATOM 126 O ALA A 9 2.178 -1.736 -12.319 1.00 0.00 O ATOM 127 CB ALA A 9 0.429 1.012 -11.540 1.00 0.00 C ATOM 0 H ALA A 9 -1.756 0.008 -12.103 1.00 0.00 H new ATOM 0 HA ALA A 9 0.700 -0.009 -13.411 1.00 0.00 H new ATOM 0 HB1 ALA A 9 1.480 1.286 -11.445 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -0.121 1.836 -11.995 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.018 0.803 -10.552 1.00 0.00 H new ATOM 133 N LEU A 10 0.580 -1.966 -10.739 1.00 0.00 N ATOM 134 CA LEU A 10 1.220 -3.056 -10.028 1.00 0.00 C ATOM 135 C LEU A 10 1.534 -4.253 -10.927 1.00 0.00 C ATOM 136 O LEU A 10 2.688 -4.673 -11.012 1.00 0.00 O ATOM 137 CB LEU A 10 0.346 -3.416 -8.831 1.00 0.00 C ATOM 138 CG LEU A 10 0.391 -2.250 -7.831 1.00 0.00 C ATOM 139 CD1 LEU A 10 -0.642 -2.412 -6.730 1.00 0.00 C ATOM 140 CD2 LEU A 10 1.762 -2.164 -7.159 1.00 0.00 C ATOM 0 H LEU A 10 -0.313 -1.683 -10.336 1.00 0.00 H new ATOM 0 HA LEU A 10 2.199 -2.733 -9.673 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.679 -3.601 -9.152 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.704 -4.332 -8.362 1.00 0.00 H new ATOM 0 HG LEU A 10 0.182 -1.347 -8.404 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -0.578 -1.568 -6.044 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.639 -2.448 -7.169 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -0.452 -3.337 -6.186 1.00 0.00 H new ATOM 0 HD21 LEU A 10 1.771 -1.332 -6.455 1.00 0.00 H new ATOM 0 HD22 LEU A 10 1.964 -3.093 -6.625 1.00 0.00 H new ATOM 0 HD23 LEU A 10 2.529 -2.006 -7.917 1.00 0.00 H new ATOM 152 N MET A 11 0.521 -4.803 -11.598 1.00 0.00 N ATOM 153 CA MET A 11 0.694 -5.916 -12.523 1.00 0.00 C ATOM 154 C MET A 11 1.713 -5.589 -13.603 1.00 0.00 C ATOM 155 O MET A 11 2.580 -6.409 -13.908 1.00 0.00 O ATOM 156 CB MET A 11 -0.643 -6.274 -13.174 1.00 0.00 C ATOM 157 CG MET A 11 -1.628 -6.810 -12.139 1.00 0.00 C ATOM 158 SD MET A 11 -1.094 -8.321 -11.307 1.00 0.00 S ATOM 159 CE MET A 11 -2.185 -8.170 -9.876 1.00 0.00 C ATOM 0 H MET A 11 -0.445 -4.486 -11.513 1.00 0.00 H new ATOM 0 HA MET A 11 1.063 -6.767 -11.950 1.00 0.00 H new ATOM 0 HB2 MET A 11 -1.063 -5.393 -13.659 1.00 0.00 H new ATOM 0 HB3 MET A 11 -0.485 -7.021 -13.952 1.00 0.00 H new ATOM 0 HG2 MET A 11 -1.802 -6.039 -11.388 1.00 0.00 H new ATOM 0 HG3 MET A 11 -2.583 -6.999 -12.629 1.00 0.00 H new ATOM 0 HE1 MET A 11 -2.026 -9.015 -9.206 1.00 0.00 H new ATOM 0 HE2 MET A 11 -1.966 -7.242 -9.348 1.00 0.00 H new ATOM 0 HE3 MET A 11 -3.223 -8.161 -10.209 1.00 0.00 H new ATOM 169 N GLN A 12 1.614 -4.392 -14.184 1.00 0.00 N ATOM 170 CA GLN A 12 2.515 -3.959 -15.228 1.00 0.00 C ATOM 171 C GLN A 12 3.967 -4.039 -14.761 1.00 0.00 C ATOM 172 O GLN A 12 4.814 -4.574 -15.472 1.00 0.00 O ATOM 173 CB GLN A 12 2.098 -2.559 -15.667 1.00 0.00 C ATOM 174 CG GLN A 12 2.903 -2.130 -16.881 1.00 0.00 C ATOM 175 CD GLN A 12 2.721 -3.080 -18.064 1.00 0.00 C ATOM 176 OE1 GLN A 12 1.740 -2.994 -18.798 1.00 0.00 O ATOM 177 NE2 GLN A 12 3.668 -3.996 -18.253 1.00 0.00 N ATOM 0 H GLN A 12 0.904 -3.703 -13.937 1.00 0.00 H new ATOM 0 HA GLN A 12 2.452 -4.620 -16.092 1.00 0.00 H new ATOM 0 HB2 GLN A 12 1.034 -2.546 -15.904 1.00 0.00 H new ATOM 0 HB3 GLN A 12 2.252 -1.853 -14.851 1.00 0.00 H new ATOM 0 HG2 GLN A 12 2.603 -1.125 -17.176 1.00 0.00 H new ATOM 0 HG3 GLN A 12 3.959 -2.082 -16.615 1.00 0.00 H new ATOM 0 HE21 GLN A 12 4.469 -4.038 -17.623 1.00 0.00 H new ATOM 0 HE22 GLN A 12 3.592 -4.655 -19.027 1.00 0.00 H new ATOM 186 N LEU A 13 4.256 -3.511 -13.568 1.00 0.00 N ATOM 187 CA LEU A 13 5.564 -3.660 -12.949 1.00 0.00 C ATOM 188 C LEU A 13 5.938 -5.135 -12.821 1.00 0.00 C ATOM 189 O LEU A 13 7.046 -5.524 -13.179 1.00 0.00 O ATOM 190 CB LEU A 13 5.587 -2.958 -11.590 1.00 0.00 C ATOM 191 CG LEU A 13 6.909 -3.218 -10.853 1.00 0.00 C ATOM 192 CD1 LEU A 13 8.132 -2.815 -11.676 1.00 0.00 C ATOM 193 CD2 LEU A 13 6.933 -2.413 -9.562 1.00 0.00 C ATOM 0 H LEU A 13 3.591 -2.973 -13.012 1.00 0.00 H new ATOM 0 HA LEU A 13 6.310 -3.187 -13.587 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.450 -1.886 -11.729 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.753 -3.309 -10.982 1.00 0.00 H new ATOM 0 HG LEU A 13 6.959 -4.290 -10.664 1.00 0.00 H new ATOM 0 HD11 LEU A 13 9.038 -3.021 -11.106 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.150 -3.386 -12.605 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.082 -1.751 -11.905 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.870 -2.596 -9.037 1.00 0.00 H new ATOM 0 HD22 LEU A 13 6.848 -1.351 -9.794 1.00 0.00 H new ATOM 0 HD23 LEU A 13 6.098 -2.715 -8.930 1.00 0.00 H new ATOM 205 N ASN A 14 5.018 -5.959 -12.309 1.00 0.00 N ATOM 206 CA ASN A 14 5.278 -7.374 -12.120 1.00 0.00 C ATOM 207 C ASN A 14 5.715 -8.006 -13.440 1.00 0.00 C ATOM 208 O ASN A 14 6.643 -8.814 -13.477 1.00 0.00 O ATOM 209 CB ASN A 14 4.032 -8.053 -11.547 1.00 0.00 C ATOM 210 CG ASN A 14 4.338 -9.472 -11.100 1.00 0.00 C ATOM 211 OD1 ASN A 14 5.349 -9.713 -10.448 1.00 0.00 O ATOM 212 ND2 ASN A 14 3.473 -10.420 -11.445 1.00 0.00 N ATOM 0 H ASN A 14 4.086 -5.661 -12.020 1.00 0.00 H new ATOM 0 HA ASN A 14 6.091 -7.509 -11.407 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.656 -7.476 -10.702 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.244 -8.068 -12.300 1.00 0.00 H new ATOM 0 HD21 ASN A 14 3.639 -11.387 -11.167 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.643 -10.180 -11.988 1.00 0.00 H new ATOM 219 N GLU A 15 5.032 -7.629 -14.522 1.00 0.00 N ATOM 220 CA GLU A 15 5.369 -8.034 -15.878 1.00 0.00 C ATOM 221 C GLU A 15 6.812 -7.673 -16.240 1.00 0.00 C ATOM 222 O GLU A 15 7.646 -8.557 -16.433 1.00 0.00 O ATOM 223 CB GLU A 15 4.366 -7.389 -16.835 1.00 0.00 C ATOM 224 CG GLU A 15 4.481 -7.974 -18.242 1.00 0.00 C ATOM 225 CD GLU A 15 3.417 -7.368 -19.157 1.00 0.00 C ATOM 226 OE1 GLU A 15 2.284 -7.903 -19.161 1.00 0.00 O ATOM 227 OE2 GLU A 15 3.744 -6.376 -19.848 1.00 0.00 O1- ATOM 0 H GLU A 15 4.214 -7.022 -14.474 1.00 0.00 H new ATOM 0 HA GLU A 15 5.305 -9.119 -15.959 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.354 -7.539 -16.459 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.536 -6.313 -16.872 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.474 -7.775 -18.646 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.363 -9.057 -18.204 1.00 0.00 H new ATOM 296 N LEU A 20 13.960 -6.423 -9.041 1.00 0.00 N ATOM 297 CA LEU A 20 14.152 -5.056 -8.578 1.00 0.00 C ATOM 298 C LEU A 20 14.086 -4.932 -7.060 1.00 0.00 C ATOM 299 O LEU A 20 13.870 -5.921 -6.359 1.00 0.00 O ATOM 300 CB LEU A 20 13.159 -4.118 -9.273 1.00 0.00 C ATOM 301 CG LEU A 20 11.717 -4.038 -8.763 1.00 0.00 C ATOM 302 CD1 LEU A 20 11.062 -5.384 -8.487 1.00 0.00 C ATOM 303 CD2 LEU A 20 11.637 -3.222 -7.483 1.00 0.00 C ATOM 0 HA LEU A 20 15.163 -4.755 -8.853 1.00 0.00 H new ATOM 0 HB2 LEU A 20 13.576 -3.112 -9.233 1.00 0.00 H new ATOM 0 HB3 LEU A 20 13.119 -4.405 -10.324 1.00 0.00 H new ATOM 0 HG LEU A 20 11.174 -3.565 -9.581 1.00 0.00 H new ATOM 0 HD11 LEU A 20 10.044 -5.227 -8.130 1.00 0.00 H new ATOM 0 HD12 LEU A 20 11.038 -5.972 -9.404 1.00 0.00 H new ATOM 0 HD13 LEU A 20 11.634 -5.918 -7.728 1.00 0.00 H new ATOM 0 HD21 LEU A 20 10.603 -3.181 -7.142 1.00 0.00 H new ATOM 0 HD22 LEU A 20 12.254 -3.688 -6.715 1.00 0.00 H new ATOM 0 HD23 LEU A 20 11.997 -2.211 -7.673 1.00 0.00 H new ATOM 315 N GLN A 21 14.278 -3.709 -6.554 1.00 0.00 N ATOM 316 CA GLN A 21 14.250 -3.469 -5.120 1.00 0.00 C ATOM 317 C GLN A 21 13.417 -2.240 -4.750 1.00 0.00 C ATOM 318 O GLN A 21 13.533 -1.196 -5.387 1.00 0.00 O ATOM 319 CB GLN A 21 15.679 -3.298 -4.611 1.00 0.00 C ATOM 320 CG GLN A 21 16.605 -4.348 -5.227 1.00 0.00 C ATOM 321 CD GLN A 21 17.937 -4.446 -4.492 1.00 0.00 C ATOM 322 OE1 GLN A 21 18.183 -3.747 -3.513 1.00 0.00 O ATOM 323 NE2 GLN A 21 18.820 -5.323 -4.963 1.00 0.00 N ATOM 0 H GLN A 21 14.453 -2.878 -7.119 1.00 0.00 H new ATOM 0 HA GLN A 21 13.778 -4.331 -4.648 1.00 0.00 H new ATOM 0 HB2 GLN A 21 16.040 -2.299 -4.857 1.00 0.00 H new ATOM 0 HB3 GLN A 21 15.696 -3.385 -3.525 1.00 0.00 H new ATOM 0 HG2 GLN A 21 16.111 -5.320 -5.211 1.00 0.00 H new ATOM 0 HG3 GLN A 21 16.787 -4.100 -6.273 1.00 0.00 H new ATOM 0 HE21 GLN A 21 18.589 -5.891 -5.778 1.00 0.00 H new ATOM 0 HE22 GLN A 21 19.727 -5.427 -4.509 1.00 0.00 H new ATOM 332 N TYR A 22 12.578 -2.366 -3.712 1.00 0.00 N ATOM 333 CA TYR A 22 11.822 -1.247 -3.155 1.00 0.00 C ATOM 334 C TYR A 22 12.476 -0.842 -1.837 1.00 0.00 C ATOM 335 O TYR A 22 12.819 -1.696 -1.018 1.00 0.00 O ATOM 336 CB TYR A 22 10.366 -1.662 -2.877 1.00 0.00 C ATOM 337 CG TYR A 22 9.382 -1.372 -3.988 1.00 0.00 C ATOM 338 CD1 TYR A 22 9.441 -2.144 -5.155 1.00 0.00 C ATOM 339 CD2 TYR A 22 8.416 -0.350 -3.867 1.00 0.00 C ATOM 340 CE1 TYR A 22 8.541 -1.913 -6.203 1.00 0.00 C ATOM 341 CE2 TYR A 22 7.542 -0.093 -4.931 1.00 0.00 C ATOM 342 CZ TYR A 22 7.596 -0.879 -6.095 1.00 0.00 C ATOM 343 OH TYR A 22 6.733 -0.638 -7.115 1.00 0.00 O ATOM 0 H TYR A 22 12.408 -3.252 -3.237 1.00 0.00 H new ATOM 0 HA TYR A 22 11.822 -0.421 -3.866 1.00 0.00 H new ATOM 0 HB2 TYR A 22 10.345 -2.731 -2.667 1.00 0.00 H new ATOM 0 HB3 TYR A 22 10.028 -1.153 -1.974 1.00 0.00 H new ATOM 0 HD1 TYR A 22 10.185 -2.922 -5.247 1.00 0.00 H new ATOM 0 HD2 TYR A 22 8.351 0.231 -2.959 1.00 0.00 H new ATOM 0 HE1 TYR A 22 8.573 -2.527 -7.091 1.00 0.00 H new ATOM 0 HE2 TYR A 22 6.825 0.711 -4.857 1.00 0.00 H new ATOM 0 HH TYR A 22 7.054 0.123 -7.642 1.00 0.00 H new ATOM 353 N MET A 23 12.651 0.466 -1.636 1.00 0.00 N ATOM 354 CA MET A 23 13.238 1.021 -0.425 1.00 0.00 C ATOM 355 C MET A 23 12.413 2.214 0.049 1.00 0.00 C ATOM 356 O MET A 23 11.957 3.018 -0.763 1.00 0.00 O ATOM 357 CB MET A 23 14.715 1.343 -0.647 1.00 0.00 C ATOM 358 CG MET A 23 14.928 2.377 -1.755 1.00 0.00 C ATOM 359 SD MET A 23 16.652 2.592 -2.261 1.00 0.00 S ATOM 360 CE MET A 23 16.836 1.086 -3.248 1.00 0.00 C ATOM 0 H MET A 23 12.384 1.174 -2.320 1.00 0.00 H new ATOM 0 HA MET A 23 13.211 0.285 0.378 1.00 0.00 H new ATOM 0 HB2 MET A 23 15.146 1.716 0.282 1.00 0.00 H new ATOM 0 HB3 MET A 23 15.249 0.427 -0.901 1.00 0.00 H new ATOM 0 HG2 MET A 23 14.341 2.084 -2.626 1.00 0.00 H new ATOM 0 HG3 MET A 23 14.539 3.338 -1.417 1.00 0.00 H new ATOM 0 HE1 MET A 23 17.779 1.122 -3.794 1.00 0.00 H new ATOM 0 HE2 MET A 23 16.830 0.217 -2.590 1.00 0.00 H new ATOM 0 HE3 MET A 23 16.010 1.011 -3.955 1.00 0.00 H new ATOM 370 N LEU A 24 12.213 2.333 1.364 1.00 0.00 N ATOM 371 CA LEU A 24 11.298 3.305 1.938 1.00 0.00 C ATOM 372 C LEU A 24 12.077 4.471 2.543 1.00 0.00 C ATOM 373 O LEU A 24 13.021 4.295 3.310 1.00 0.00 O ATOM 374 CB LEU A 24 10.427 2.583 2.975 1.00 0.00 C ATOM 375 CG LEU A 24 9.375 3.446 3.689 1.00 0.00 C ATOM 376 CD1 LEU A 24 9.971 4.277 4.828 1.00 0.00 C ATOM 377 CD2 LEU A 24 8.580 4.351 2.746 1.00 0.00 C ATOM 0 H LEU A 24 12.686 1.753 2.057 1.00 0.00 H new ATOM 0 HA LEU A 24 10.650 3.731 1.172 1.00 0.00 H new ATOM 0 HB2 LEU A 24 9.916 1.758 2.479 1.00 0.00 H new ATOM 0 HB3 LEU A 24 11.082 2.146 3.729 1.00 0.00 H new ATOM 0 HG LEU A 24 8.677 2.724 4.113 1.00 0.00 H new ATOM 0 HD11 LEU A 24 9.184 4.867 5.298 1.00 0.00 H new ATOM 0 HD12 LEU A 24 10.417 3.613 5.568 1.00 0.00 H new ATOM 0 HD13 LEU A 24 10.736 4.943 4.430 1.00 0.00 H new ATOM 0 HD21 LEU A 24 7.857 4.930 3.321 1.00 0.00 H new ATOM 0 HD22 LEU A 24 9.261 5.029 2.232 1.00 0.00 H new ATOM 0 HD23 LEU A 24 8.054 3.740 2.012 1.00 0.00 H new ATOM 389 N LEU A 25 11.629 5.666 2.158 1.00 0.00 N ATOM 390 CA LEU A 25 12.077 6.960 2.636 1.00 0.00 C ATOM 391 C LEU A 25 10.836 7.646 3.194 1.00 0.00 C ATOM 392 O LEU A 25 9.759 7.065 3.131 1.00 0.00 O ATOM 393 CB LEU A 25 12.682 7.763 1.477 1.00 0.00 C ATOM 394 CG LEU A 25 13.798 7.023 0.731 1.00 0.00 C ATOM 395 CD1 LEU A 25 14.268 7.866 -0.453 1.00 0.00 C ATOM 396 CD2 LEU A 25 14.987 6.770 1.651 1.00 0.00 C ATOM 0 H LEU A 25 10.894 5.754 1.456 1.00 0.00 H new ATOM 0 HA LEU A 25 12.851 6.874 3.399 1.00 0.00 H new ATOM 0 HB2 LEU A 25 11.891 8.017 0.771 1.00 0.00 H new ATOM 0 HB3 LEU A 25 13.077 8.702 1.865 1.00 0.00 H new ATOM 0 HG LEU A 25 13.403 6.068 0.385 1.00 0.00 H new ATOM 0 HD11 LEU A 25 15.062 7.339 -0.983 1.00 0.00 H new ATOM 0 HD12 LEU A 25 13.432 8.039 -1.131 1.00 0.00 H new ATOM 0 HD13 LEU A 25 14.646 8.822 -0.091 1.00 0.00 H new ATOM 0 HD21 LEU A 25 15.767 6.244 1.101 1.00 0.00 H new ATOM 0 HD22 LEU A 25 15.377 7.722 2.012 1.00 0.00 H new ATOM 0 HD23 LEU A 25 14.669 6.163 2.499 1.00 0.00 H new ATOM 408 N SER A 26 10.987 8.863 3.726 1.00 0.00 N ATOM 409 CA SER A 26 10.045 9.586 4.586 1.00 0.00 C ATOM 410 C SER A 26 8.929 8.839 5.300 1.00 0.00 C ATOM 411 O SER A 26 8.504 7.723 5.018 1.00 0.00 O ATOM 412 CB SER A 26 9.340 10.672 3.816 1.00 0.00 C ATOM 413 OG SER A 26 8.844 11.668 4.682 1.00 0.00 O ATOM 0 H SER A 26 11.832 9.408 3.554 1.00 0.00 H new ATOM 0 HA SER A 26 10.737 9.912 5.363 1.00 0.00 H new ATOM 0 HB2 SER A 26 10.028 11.119 3.099 1.00 0.00 H new ATOM 0 HB3 SER A 26 8.518 10.241 3.243 1.00 0.00 H new ATOM 0 HG SER A 26 7.890 11.515 4.844 1.00 0.00 H new ATOM 419 N GLN A 27 8.457 9.560 6.300 1.00 0.00 N ATOM 420 CA GLN A 27 7.549 9.107 7.302 1.00 0.00 C ATOM 421 C GLN A 27 7.457 10.210 8.354 1.00 0.00 C ATOM 422 O GLN A 27 8.028 10.101 9.436 1.00 0.00 O ATOM 423 CB GLN A 27 7.973 7.737 7.824 1.00 0.00 C ATOM 424 CG GLN A 27 7.391 7.392 9.192 1.00 0.00 C ATOM 425 CD GLN A 27 5.993 7.959 9.416 1.00 0.00 C ATOM 426 OE1 GLN A 27 5.681 8.453 10.497 1.00 0.00 O ATOM 427 NE2 GLN A 27 5.137 7.899 8.403 1.00 0.00 N ATOM 0 H GLN A 27 8.723 10.536 6.430 1.00 0.00 H new ATOM 0 HA GLN A 27 6.544 8.940 6.916 1.00 0.00 H new ATOM 0 HB2 GLN A 27 7.668 6.975 7.107 1.00 0.00 H new ATOM 0 HB3 GLN A 27 9.061 7.702 7.883 1.00 0.00 H new ATOM 0 HG2 GLN A 27 7.357 6.308 9.301 1.00 0.00 H new ATOM 0 HG3 GLN A 27 8.057 7.770 9.968 1.00 0.00 H new ATOM 0 HE21 GLN A 27 5.424 7.483 7.517 1.00 0.00 H new ATOM 0 HE22 GLN A 27 4.193 8.269 8.511 1.00 0.00 H new ATOM 436 N THR A 28 6.735 11.282 8.040 1.00 0.00 N ATOM 437 CA THR A 28 6.623 12.416 8.947 1.00 0.00 C ATOM 438 C THR A 28 5.408 13.258 8.582 1.00 0.00 C ATOM 439 O THR A 28 4.897 13.175 7.464 1.00 0.00 O ATOM 440 CB THR A 28 7.918 13.236 8.897 1.00 0.00 C ATOM 441 OG1 THR A 28 7.812 14.391 9.702 1.00 0.00 O ATOM 442 CG2 THR A 28 8.261 13.647 7.470 1.00 0.00 C ATOM 0 H THR A 28 6.220 11.388 7.166 1.00 0.00 H new ATOM 0 HA THR A 28 6.482 12.063 9.969 1.00 0.00 H new ATOM 0 HB THR A 28 8.716 12.600 9.280 1.00 0.00 H new ATOM 0 HG1 THR A 28 8.649 14.899 9.657 1.00 0.00 H new ATOM 0 HG21 THR A 28 9.184 14.227 7.470 1.00 0.00 H new ATOM 0 HG22 THR A 28 8.392 12.756 6.856 1.00 0.00 H new ATOM 0 HG23 THR A 28 7.452 14.253 7.062 1.00 0.00 H new ATOM 450 N GLY A 29 4.947 14.071 9.534 1.00 0.00 N ATOM 451 CA GLY A 29 3.743 14.869 9.388 1.00 0.00 C ATOM 452 C GLY A 29 2.887 14.708 10.639 1.00 0.00 C ATOM 453 O GLY A 29 3.381 14.258 11.675 1.00 0.00 O ATOM 0 H GLY A 29 5.409 14.190 10.435 1.00 0.00 H new ATOM 0 HA2 GLY A 29 4.002 15.918 9.241 1.00 0.00 H new ATOM 0 HA3 GLY A 29 3.185 14.552 8.507 1.00 0.00 H new ATOM 457 N PRO A 30 1.601 15.068 10.560 1.00 0.00 N ATOM 458 CA PRO A 30 0.656 14.870 11.637 1.00 0.00 C ATOM 459 C PRO A 30 0.335 13.382 11.750 1.00 0.00 C ATOM 460 O PRO A 30 0.656 12.600 10.855 1.00 0.00 O ATOM 461 CB PRO A 30 -0.578 15.677 11.247 1.00 0.00 C ATOM 462 CG PRO A 30 -0.529 15.666 9.719 1.00 0.00 C ATOM 463 CD PRO A 30 0.969 15.677 9.409 1.00 0.00 C ATOM 0 HA PRO A 30 1.039 15.193 12.605 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -1.494 15.222 11.624 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -0.539 16.691 11.645 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -1.017 14.782 9.308 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -1.033 16.535 9.295 1.00 0.00 H new ATOM 0 HD2 PRO A 30 1.187 15.118 8.499 1.00 0.00 H new ATOM 0 HD3 PRO A 30 1.331 16.693 9.253 1.00 0.00 H new ATOM 471 N VAL A 31 -0.300 12.989 12.856 1.00 0.00 N ATOM 472 CA VAL A 31 -0.579 11.588 13.134 1.00 0.00 C ATOM 473 C VAL A 31 -1.594 10.973 12.174 1.00 0.00 C ATOM 474 O VAL A 31 -1.819 9.764 12.214 1.00 0.00 O ATOM 475 CB VAL A 31 -1.038 11.468 14.590 1.00 0.00 C ATOM 476 CG1 VAL A 31 -2.538 11.751 14.706 1.00 0.00 C ATOM 477 CG2 VAL A 31 -0.709 10.080 15.138 1.00 0.00 C ATOM 0 H VAL A 31 -0.631 13.631 13.576 1.00 0.00 H new ATOM 0 HA VAL A 31 0.337 11.018 12.979 1.00 0.00 H new ATOM 0 HB VAL A 31 -0.504 12.210 15.184 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -2.846 11.661 15.748 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -2.746 12.761 14.352 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -3.092 11.033 14.101 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -1.041 10.010 16.174 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -1.218 9.323 14.541 1.00 0.00 H new ATOM 0 HG23 VAL A 31 0.367 9.916 15.090 1.00 0.00 H new ATOM 487 N HIS A 32 -2.212 11.785 11.310 1.00 0.00 N ATOM 488 CA HIS A 32 -3.286 11.311 10.448 1.00 0.00 C ATOM 489 C HIS A 32 -3.061 11.657 8.977 1.00 0.00 C ATOM 490 O HIS A 32 -3.855 11.258 8.123 1.00 0.00 O ATOM 491 CB HIS A 32 -4.611 11.847 10.985 1.00 0.00 C ATOM 492 CG HIS A 32 -4.677 13.353 11.040 1.00 0.00 C ATOM 493 ND1 HIS A 32 -4.691 14.118 12.210 1.00 0.00 N ATOM 494 CD2 HIS A 32 -4.734 14.185 9.960 1.00 0.00 C ATOM 495 CE1 HIS A 32 -4.759 15.395 11.799 1.00 0.00 C ATOM 496 NE2 HIS A 32 -4.783 15.466 10.455 1.00 0.00 N ATOM 0 H HIS A 32 -1.983 12.772 11.193 1.00 0.00 H new ATOM 0 HA HIS A 32 -3.306 10.221 10.471 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -5.423 11.479 10.358 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -4.776 11.448 11.986 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -4.740 13.894 8.920 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -4.790 16.250 12.458 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -4.829 16.321 9.901 1.00 0.00 H new ATOM 504 N ALA A 33 -1.991 12.391 8.665 1.00 0.00 N ATOM 505 CA ALA A 33 -1.553 12.562 7.288 1.00 0.00 C ATOM 506 C ALA A 33 -0.034 12.395 7.226 1.00 0.00 C ATOM 507 O ALA A 33 0.697 13.360 7.010 1.00 0.00 O ATOM 508 CB ALA A 33 -2.022 13.914 6.750 1.00 0.00 C ATOM 0 H ALA A 33 -1.414 12.875 9.353 1.00 0.00 H new ATOM 0 HA ALA A 33 -1.999 11.801 6.647 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -1.688 14.031 5.719 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -3.110 13.963 6.787 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -1.602 14.714 7.360 1.00 0.00 H new ATOM 514 N PRO A 34 0.445 11.161 7.413 1.00 0.00 N ATOM 515 CA PRO A 34 1.855 10.818 7.399 1.00 0.00 C ATOM 516 C PRO A 34 2.378 10.791 5.966 1.00 0.00 C ATOM 517 O PRO A 34 1.718 10.247 5.081 1.00 0.00 O ATOM 518 CB PRO A 34 1.920 9.425 8.016 1.00 0.00 C ATOM 519 CG PRO A 34 0.591 8.795 7.609 1.00 0.00 C ATOM 520 CD PRO A 34 -0.368 9.985 7.663 1.00 0.00 C ATOM 0 HA PRO A 34 2.464 11.539 7.944 1.00 0.00 H new ATOM 0 HB2 PRO A 34 2.768 8.856 7.635 1.00 0.00 H new ATOM 0 HB3 PRO A 34 2.028 9.470 9.100 1.00 0.00 H new ATOM 0 HG2 PRO A 34 0.638 8.356 6.612 1.00 0.00 H new ATOM 0 HG3 PRO A 34 0.292 8.001 8.293 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -1.155 9.887 6.915 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -0.858 10.048 8.634 1.00 0.00 H new ATOM 528 N LEU A 35 3.558 11.373 5.728 1.00 0.00 N ATOM 529 CA LEU A 35 4.133 11.347 4.391 1.00 0.00 C ATOM 530 C LEU A 35 5.263 10.334 4.305 1.00 0.00 C ATOM 531 O LEU A 35 6.264 10.410 5.020 1.00 0.00 O ATOM 532 CB LEU A 35 4.631 12.743 3.994 1.00 0.00 C ATOM 533 CG LEU A 35 5.128 12.869 2.544 1.00 0.00 C ATOM 534 CD1 LEU A 35 6.533 12.302 2.334 1.00 0.00 C ATOM 535 CD2 LEU A 35 4.159 12.214 1.569 1.00 0.00 C ATOM 0 H LEU A 35 4.118 11.856 6.430 1.00 0.00 H new ATOM 0 HA LEU A 35 3.353 11.044 3.692 1.00 0.00 H new ATOM 0 HB2 LEU A 35 3.823 13.458 4.148 1.00 0.00 H new ATOM 0 HB3 LEU A 35 5.441 13.028 4.666 1.00 0.00 H new ATOM 0 HG LEU A 35 5.178 13.939 2.344 1.00 0.00 H new ATOM 0 HD11 LEU A 35 6.822 12.423 1.290 1.00 0.00 H new ATOM 0 HD12 LEU A 35 7.239 12.835 2.970 1.00 0.00 H new ATOM 0 HD13 LEU A 35 6.540 11.243 2.592 1.00 0.00 H new ATOM 0 HD21 LEU A 35 4.538 12.320 0.553 1.00 0.00 H new ATOM 0 HD22 LEU A 35 4.059 11.156 1.811 1.00 0.00 H new ATOM 0 HD23 LEU A 35 3.185 12.697 1.645 1.00 0.00 H new ATOM 547 N PHE A 36 5.041 9.386 3.390 1.00 0.00 N ATOM 548 CA PHE A 36 5.931 8.291 3.061 1.00 0.00 C ATOM 549 C PHE A 36 6.369 8.455 1.617 1.00 0.00 C ATOM 550 O PHE A 36 5.546 8.745 0.752 1.00 0.00 O ATOM 551 CB PHE A 36 5.201 6.952 3.170 1.00 0.00 C ATOM 552 CG PHE A 36 4.941 6.430 4.561 1.00 0.00 C ATOM 553 CD1 PHE A 36 3.821 6.880 5.272 1.00 0.00 C ATOM 554 CD2 PHE A 36 5.810 5.489 5.137 1.00 0.00 C ATOM 555 CE1 PHE A 36 3.556 6.373 6.550 1.00 0.00 C ATOM 556 CE2 PHE A 36 5.542 4.985 6.415 1.00 0.00 C ATOM 557 CZ PHE A 36 4.408 5.417 7.118 1.00 0.00 C ATOM 0 H PHE A 36 4.186 9.369 2.834 1.00 0.00 H new ATOM 0 HA PHE A 36 6.777 8.304 3.749 1.00 0.00 H new ATOM 0 HB2 PHE A 36 4.243 7.045 2.657 1.00 0.00 H new ATOM 0 HB3 PHE A 36 5.781 6.204 2.629 1.00 0.00 H new ATOM 0 HD1 PHE A 36 3.163 7.617 4.835 1.00 0.00 H new ATOM 0 HD2 PHE A 36 6.683 5.155 4.595 1.00 0.00 H new ATOM 0 HE1 PHE A 36 2.693 6.720 7.099 1.00 0.00 H new ATOM 0 HE2 PHE A 36 6.210 4.262 6.860 1.00 0.00 H new ATOM 0 HZ PHE A 36 4.192 5.013 8.096 1.00 0.00 H new ATOM 567 N VAL A 37 7.661 8.270 1.353 1.00 0.00 N ATOM 568 CA VAL A 37 8.152 8.298 -0.012 1.00 0.00 C ATOM 569 C VAL A 37 8.918 7.021 -0.286 1.00 0.00 C ATOM 570 O VAL A 37 9.945 6.756 0.323 1.00 0.00 O ATOM 571 CB VAL A 37 8.984 9.550 -0.307 1.00 0.00 C ATOM 572 CG1 VAL A 37 8.060 10.720 -0.573 1.00 0.00 C ATOM 573 CG2 VAL A 37 9.839 10.039 0.841 1.00 0.00 C ATOM 0 H VAL A 37 8.375 8.101 2.061 1.00 0.00 H new ATOM 0 HA VAL A 37 7.301 8.352 -0.691 1.00 0.00 H new ATOM 0 HB VAL A 37 9.617 9.250 -1.142 1.00 0.00 H new ATOM 0 HG11 VAL A 37 8.652 11.611 -0.783 1.00 0.00 H new ATOM 0 HG12 VAL A 37 7.426 10.495 -1.431 1.00 0.00 H new ATOM 0 HG13 VAL A 37 7.436 10.897 0.303 1.00 0.00 H new ATOM 0 HG21 VAL A 37 10.388 10.928 0.532 1.00 0.00 H new ATOM 0 HG22 VAL A 37 9.202 10.283 1.691 1.00 0.00 H new ATOM 0 HG23 VAL A 37 10.544 9.259 1.128 1.00 0.00 H new ATOM 583 N MET A 38 8.405 6.223 -1.217 1.00 0.00 N ATOM 584 CA MET A 38 9.010 4.945 -1.532 1.00 0.00 C ATOM 585 C MET A 38 9.736 5.115 -2.849 1.00 0.00 C ATOM 586 O MET A 38 9.192 5.702 -3.785 1.00 0.00 O ATOM 587 CB MET A 38 7.947 3.857 -1.648 1.00 0.00 C ATOM 588 CG MET A 38 7.373 3.630 -0.256 1.00 0.00 C ATOM 589 SD MET A 38 6.252 2.219 -0.104 1.00 0.00 S ATOM 590 CE MET A 38 7.397 1.064 0.685 1.00 0.00 C ATOM 0 H MET A 38 7.572 6.443 -1.763 1.00 0.00 H new ATOM 0 HA MET A 38 9.697 4.640 -0.743 1.00 0.00 H new ATOM 0 HB2 MET A 38 7.163 4.159 -2.342 1.00 0.00 H new ATOM 0 HB3 MET A 38 8.381 2.937 -2.039 1.00 0.00 H new ATOM 0 HG2 MET A 38 8.199 3.494 0.442 1.00 0.00 H new ATOM 0 HG3 MET A 38 6.841 4.530 0.051 1.00 0.00 H new ATOM 0 HE1 MET A 38 6.896 0.110 0.850 1.00 0.00 H new ATOM 0 HE2 MET A 38 8.262 0.912 0.040 1.00 0.00 H new ATOM 0 HE3 MET A 38 7.724 1.472 1.641 1.00 0.00 H new ATOM 600 N SER A 39 10.959 4.600 -2.922 1.00 0.00 N ATOM 601 CA SER A 39 11.740 4.707 -4.128 1.00 0.00 C ATOM 602 C SER A 39 12.081 3.302 -4.602 1.00 0.00 C ATOM 603 O SER A 39 12.480 2.448 -3.813 1.00 0.00 O ATOM 604 CB SER A 39 12.950 5.612 -3.891 1.00 0.00 C ATOM 605 OG SER A 39 13.932 4.968 -3.112 1.00 0.00 O ATOM 0 H SER A 39 11.421 4.108 -2.158 1.00 0.00 H new ATOM 0 HA SER A 39 11.181 5.186 -4.932 1.00 0.00 H new ATOM 0 HB2 SER A 39 13.379 5.906 -4.849 1.00 0.00 H new ATOM 0 HB3 SER A 39 12.630 6.526 -3.391 1.00 0.00 H new ATOM 0 HG SER A 39 14.693 5.572 -2.980 1.00 0.00 H new ATOM 611 N VAL A 40 11.919 3.072 -5.902 1.00 0.00 N ATOM 612 CA VAL A 40 12.110 1.757 -6.485 1.00 0.00 C ATOM 613 C VAL A 40 13.307 1.763 -7.421 1.00 0.00 C ATOM 614 O VAL A 40 13.465 2.682 -8.219 1.00 0.00 O ATOM 615 CB VAL A 40 10.817 1.318 -7.171 1.00 0.00 C ATOM 616 CG1 VAL A 40 10.463 2.199 -8.364 1.00 0.00 C ATOM 617 CG2 VAL A 40 10.943 -0.121 -7.653 1.00 0.00 C ATOM 0 H VAL A 40 11.653 3.791 -6.574 1.00 0.00 H new ATOM 0 HA VAL A 40 12.333 1.026 -5.707 1.00 0.00 H new ATOM 0 HB VAL A 40 10.023 1.409 -6.430 1.00 0.00 H new ATOM 0 HG11 VAL A 40 9.536 1.845 -8.816 1.00 0.00 H new ATOM 0 HG12 VAL A 40 10.333 3.229 -8.030 1.00 0.00 H new ATOM 0 HG13 VAL A 40 11.266 2.154 -9.100 1.00 0.00 H new ATOM 0 HG21 VAL A 40 10.016 -0.424 -8.140 1.00 0.00 H new ATOM 0 HG22 VAL A 40 11.767 -0.196 -8.362 1.00 0.00 H new ATOM 0 HG23 VAL A 40 11.136 -0.774 -6.802 1.00 0.00 H new ATOM 627 N GLU A 41 14.148 0.733 -7.319 1.00 0.00 N ATOM 628 CA GLU A 41 15.414 0.645 -8.031 1.00 0.00 C ATOM 629 C GLU A 41 15.411 -0.511 -9.020 1.00 0.00 C ATOM 630 O GLU A 41 15.222 -1.664 -8.628 1.00 0.00 O ATOM 631 CB GLU A 41 16.539 0.452 -7.011 1.00 0.00 C ATOM 632 CG GLU A 41 17.894 0.258 -7.699 1.00 0.00 C ATOM 633 CD GLU A 41 19.015 0.141 -6.664 1.00 0.00 C ATOM 634 OE1 GLU A 41 19.288 -1.002 -6.236 1.00 0.00 O1- ATOM 635 OE2 GLU A 41 19.584 1.198 -6.314 1.00 0.00 O ATOM 0 H GLU A 41 13.961 -0.076 -6.727 1.00 0.00 H new ATOM 0 HA GLU A 41 15.567 1.565 -8.595 1.00 0.00 H new ATOM 0 HB2 GLU A 41 16.586 1.318 -6.351 1.00 0.00 H new ATOM 0 HB3 GLU A 41 16.320 -0.414 -6.386 1.00 0.00 H new ATOM 0 HG2 GLU A 41 17.868 -0.639 -8.317 1.00 0.00 H new ATOM 0 HG3 GLU A 41 18.093 1.098 -8.364 1.00 0.00 H new ATOM 642 N VAL A 42 15.624 -0.177 -10.300 1.00 0.00 N ATOM 643 CA VAL A 42 15.711 -1.127 -11.403 1.00 0.00 C ATOM 644 C VAL A 42 16.900 -0.750 -12.285 1.00 0.00 C ATOM 645 O VAL A 42 17.025 0.406 -12.675 1.00 0.00 O ATOM 646 CB VAL A 42 14.435 -1.077 -12.256 1.00 0.00 C ATOM 647 CG1 VAL A 42 14.467 -2.235 -13.249 1.00 0.00 C ATOM 648 CG2 VAL A 42 13.161 -1.186 -11.420 1.00 0.00 C ATOM 0 H VAL A 42 15.743 0.791 -10.599 1.00 0.00 H new ATOM 0 HA VAL A 42 15.832 -2.131 -10.997 1.00 0.00 H new ATOM 0 HB VAL A 42 14.415 -0.112 -12.762 1.00 0.00 H new ATOM 0 HG11 VAL A 42 13.566 -2.213 -13.863 1.00 0.00 H new ATOM 0 HG12 VAL A 42 15.344 -2.142 -13.889 1.00 0.00 H new ATOM 0 HG13 VAL A 42 14.513 -3.179 -12.706 1.00 0.00 H new ATOM 0 HG21 VAL A 42 12.291 -1.145 -12.075 1.00 0.00 H new ATOM 0 HG22 VAL A 42 13.162 -2.131 -10.877 1.00 0.00 H new ATOM 0 HG23 VAL A 42 13.120 -0.360 -10.710 1.00 0.00 H new ATOM 658 N ASN A 43 17.768 -1.717 -12.605 1.00 0.00 N ATOM 659 CA ASN A 43 18.932 -1.518 -13.467 1.00 0.00 C ATOM 660 C ASN A 43 19.816 -0.320 -13.070 1.00 0.00 C ATOM 661 O ASN A 43 20.601 0.167 -13.880 1.00 0.00 O ATOM 662 CB ASN A 43 18.459 -1.429 -14.924 1.00 0.00 C ATOM 663 CG ASN A 43 19.554 -1.778 -15.923 1.00 0.00 C ATOM 664 OD1 ASN A 43 20.647 -2.205 -15.558 1.00 0.00 O ATOM 665 ND2 ASN A 43 19.256 -1.593 -17.205 1.00 0.00 N ATOM 0 H ASN A 43 17.677 -2.674 -12.265 1.00 0.00 H new ATOM 0 HA ASN A 43 19.586 -2.380 -13.341 1.00 0.00 H new ATOM 0 HB2 ASN A 43 17.614 -2.102 -15.068 1.00 0.00 H new ATOM 0 HB3 ASN A 43 18.100 -0.419 -15.124 1.00 0.00 H new ATOM 0 HD21 ASN A 43 19.946 -1.807 -17.925 1.00 0.00 H new ATOM 0 HD22 ASN A 43 18.337 -1.237 -17.469 1.00 0.00 H new ATOM 672 N GLY A 44 19.693 0.166 -11.826 1.00 0.00 N ATOM 673 CA GLY A 44 20.498 1.283 -11.340 1.00 0.00 C ATOM 674 C GLY A 44 19.780 2.621 -11.450 1.00 0.00 C ATOM 675 O GLY A 44 20.364 3.657 -11.142 1.00 0.00 O ATOM 0 H GLY A 44 19.037 -0.204 -11.138 1.00 0.00 H new ATOM 0 HA2 GLY A 44 20.767 1.105 -10.299 1.00 0.00 H new ATOM 0 HA3 GLY A 44 21.428 1.328 -11.906 1.00 0.00 H new ATOM 679 N GLN A 45 18.523 2.599 -11.889 1.00 0.00 N ATOM 680 CA GLN A 45 17.690 3.780 -11.945 1.00 0.00 C ATOM 681 C GLN A 45 16.714 3.682 -10.791 1.00 0.00 C ATOM 682 O GLN A 45 16.124 2.628 -10.561 1.00 0.00 O ATOM 683 CB GLN A 45 16.938 3.817 -13.269 1.00 0.00 C ATOM 684 CG GLN A 45 17.845 4.372 -14.353 1.00 0.00 C ATOM 685 CD GLN A 45 17.168 4.381 -15.717 1.00 0.00 C ATOM 686 OE1 GLN A 45 16.343 3.525 -16.024 1.00 0.00 O ATOM 687 NE2 GLN A 45 17.517 5.359 -16.551 1.00 0.00 N ATOM 0 H GLN A 45 18.059 1.752 -12.216 1.00 0.00 H new ATOM 0 HA GLN A 45 18.287 4.689 -11.872 1.00 0.00 H new ATOM 0 HB2 GLN A 45 16.604 2.815 -13.538 1.00 0.00 H new ATOM 0 HB3 GLN A 45 16.046 4.436 -13.175 1.00 0.00 H new ATOM 0 HG2 GLN A 45 18.144 5.387 -14.090 1.00 0.00 H new ATOM 0 HG3 GLN A 45 18.755 3.775 -14.404 1.00 0.00 H new ATOM 0 HE21 GLN A 45 18.206 6.054 -16.263 1.00 0.00 H new ATOM 0 HE22 GLN A 45 17.095 5.413 -17.478 1.00 0.00 H new ATOM 696 N VAL A 46 16.542 4.787 -10.066 1.00 0.00 N ATOM 697 CA VAL A 46 15.709 4.797 -8.882 1.00 0.00 C ATOM 698 C VAL A 46 14.693 5.918 -9.022 1.00 0.00 C ATOM 699 O VAL A 46 15.041 7.036 -9.400 1.00 0.00 O ATOM 700 CB VAL A 46 16.571 4.965 -7.623 1.00 0.00 C ATOM 701 CG1 VAL A 46 15.704 4.807 -6.377 1.00 0.00 C ATOM 702 CG2 VAL A 46 17.695 3.933 -7.583 1.00 0.00 C ATOM 0 H VAL A 46 16.973 5.685 -10.285 1.00 0.00 H new ATOM 0 HA VAL A 46 15.181 3.849 -8.781 1.00 0.00 H new ATOM 0 HB VAL A 46 17.012 5.962 -7.648 1.00 0.00 H new ATOM 0 HG11 VAL A 46 16.321 4.927 -5.487 1.00 0.00 H new ATOM 0 HG12 VAL A 46 14.920 5.565 -6.380 1.00 0.00 H new ATOM 0 HG13 VAL A 46 15.250 3.816 -6.373 1.00 0.00 H new ATOM 0 HG21 VAL A 46 18.289 4.077 -6.680 1.00 0.00 H new ATOM 0 HG22 VAL A 46 17.268 2.930 -7.581 1.00 0.00 H new ATOM 0 HG23 VAL A 46 18.332 4.054 -8.459 1.00 0.00 H new ATOM 712 N PHE A 47 13.432 5.608 -8.719 1.00 0.00 N ATOM 713 CA PHE A 47 12.344 6.565 -8.852 1.00 0.00 C ATOM 714 C PHE A 47 11.532 6.608 -7.572 1.00 0.00 C ATOM 715 O PHE A 47 11.183 5.569 -7.020 1.00 0.00 O ATOM 716 CB PHE A 47 11.495 6.206 -10.067 1.00 0.00 C ATOM 717 CG PHE A 47 12.193 6.596 -11.346 1.00 0.00 C ATOM 718 CD1 PHE A 47 13.124 5.731 -11.942 1.00 0.00 C ATOM 719 CD2 PHE A 47 11.912 7.835 -11.939 1.00 0.00 C ATOM 720 CE1 PHE A 47 13.787 6.118 -13.113 1.00 0.00 C ATOM 721 CE2 PHE A 47 12.598 8.230 -13.096 1.00 0.00 C ATOM 722 CZ PHE A 47 13.543 7.377 -13.678 1.00 0.00 C ATOM 0 H PHE A 47 13.142 4.692 -8.377 1.00 0.00 H new ATOM 0 HA PHE A 47 12.743 7.567 -9.013 1.00 0.00 H new ATOM 0 HB2 PHE A 47 11.293 5.135 -10.071 1.00 0.00 H new ATOM 0 HB3 PHE A 47 10.532 6.712 -10.005 1.00 0.00 H new ATOM 0 HD1 PHE A 47 13.329 4.768 -11.498 1.00 0.00 H new ATOM 0 HD2 PHE A 47 11.167 8.485 -11.504 1.00 0.00 H new ATOM 0 HE1 PHE A 47 14.489 5.444 -13.582 1.00 0.00 H new ATOM 0 HE2 PHE A 47 12.397 9.194 -13.539 1.00 0.00 H new ATOM 0 HZ PHE A 47 14.083 7.688 -14.560 1.00 0.00 H new ATOM 732 N GLU A 48 11.246 7.826 -7.113 1.00 0.00 N ATOM 733 CA GLU A 48 10.672 8.088 -5.807 1.00 0.00 C ATOM 734 C GLU A 48 9.247 8.616 -5.953 1.00 0.00 C ATOM 735 O GLU A 48 8.982 9.482 -6.785 1.00 0.00 O ATOM 736 CB GLU A 48 11.574 9.094 -5.090 1.00 0.00 C ATOM 737 CG GLU A 48 11.225 9.156 -3.606 1.00 0.00 C ATOM 738 CD GLU A 48 11.888 10.363 -2.943 1.00 0.00 C ATOM 739 OE1 GLU A 48 13.115 10.298 -2.713 1.00 0.00 O1- ATOM 740 OE2 GLU A 48 11.162 11.343 -2.668 1.00 0.00 O ATOM 0 H GLU A 48 11.413 8.673 -7.656 1.00 0.00 H new ATOM 0 HA GLU A 48 10.614 7.172 -5.220 1.00 0.00 H new ATOM 0 HB2 GLU A 48 12.619 8.808 -5.213 1.00 0.00 H new ATOM 0 HB3 GLU A 48 11.459 10.080 -5.539 1.00 0.00 H new ATOM 0 HG2 GLU A 48 10.144 9.217 -3.484 1.00 0.00 H new ATOM 0 HG3 GLU A 48 11.550 8.240 -3.113 1.00 0.00 H new ATOM 747 N GLY A 49 8.328 8.092 -5.138 1.00 0.00 N ATOM 748 CA GLY A 49 6.929 8.493 -5.177 1.00 0.00 C ATOM 749 C GLY A 49 6.415 8.801 -3.776 1.00 0.00 C ATOM 750 O GLY A 49 6.684 8.044 -2.842 1.00 0.00 O ATOM 0 H GLY A 49 8.537 7.381 -4.437 1.00 0.00 H new ATOM 0 HA2 GLY A 49 6.815 9.372 -5.812 1.00 0.00 H new ATOM 0 HA3 GLY A 49 6.331 7.698 -5.622 1.00 0.00 H new ATOM 754 N SER A 50 5.675 9.912 -3.636 1.00 0.00 N ATOM 755 CA SER A 50 5.186 10.378 -2.345 1.00 0.00 C ATOM 756 C SER A 50 3.696 10.094 -2.195 1.00 0.00 C ATOM 757 O SER A 50 2.867 10.517 -3.002 1.00 0.00 O ATOM 758 CB SER A 50 5.471 11.879 -2.173 1.00 0.00 C ATOM 759 OG SER A 50 4.781 12.638 -3.144 1.00 0.00 O ATOM 0 H SER A 50 5.403 10.507 -4.419 1.00 0.00 H new ATOM 0 HA SER A 50 5.715 9.834 -1.563 1.00 0.00 H new ATOM 0 HB2 SER A 50 5.170 12.198 -1.175 1.00 0.00 H new ATOM 0 HB3 SER A 50 6.542 12.062 -2.257 1.00 0.00 H new ATOM 0 HG SER A 50 3.952 12.177 -3.392 1.00 0.00 H new ATOM 765 N GLY A 51 3.369 9.356 -1.134 1.00 0.00 N ATOM 766 CA GLY A 51 2.007 8.984 -0.804 1.00 0.00 C ATOM 767 C GLY A 51 1.717 9.148 0.682 1.00 0.00 C ATOM 768 O GLY A 51 2.634 9.095 1.506 1.00 0.00 O ATOM 0 H GLY A 51 4.059 8.998 -0.474 1.00 0.00 H new ATOM 0 HA2 GLY A 51 1.314 9.598 -1.379 1.00 0.00 H new ATOM 0 HA3 GLY A 51 1.833 7.948 -1.096 1.00 0.00 H new ATOM 772 N PRO A 52 0.445 9.350 1.037 1.00 0.00 N ATOM 773 CA PRO A 52 -0.010 9.221 2.401 1.00 0.00 C ATOM 774 C PRO A 52 -0.036 7.719 2.628 1.00 0.00 C ATOM 775 O PRO A 52 -0.512 6.988 1.758 1.00 0.00 O ATOM 776 CB PRO A 52 -1.421 9.794 2.435 1.00 0.00 C ATOM 777 CG PRO A 52 -1.922 9.484 1.029 1.00 0.00 C ATOM 778 CD PRO A 52 -0.668 9.680 0.169 1.00 0.00 C ATOM 0 HA PRO A 52 0.599 9.728 3.150 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -2.035 9.321 3.201 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -1.422 10.864 2.642 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -2.310 8.468 0.953 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -2.727 10.155 0.729 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -0.688 9.034 -0.709 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -0.595 10.706 -0.192 1.00 0.00 H new ATOM 786 N THR A 53 0.461 7.254 3.770 1.00 0.00 N ATOM 787 CA THR A 53 0.555 5.828 4.038 1.00 0.00 C ATOM 788 C THR A 53 1.537 5.176 3.059 1.00 0.00 C ATOM 789 O THR A 53 1.982 5.807 2.100 1.00 0.00 O ATOM 790 CB THR A 53 -0.844 5.179 4.001 1.00 0.00 C ATOM 791 OG1 THR A 53 -1.193 4.764 2.700 1.00 0.00 O ATOM 792 CG2 THR A 53 -1.929 6.102 4.564 1.00 0.00 C ATOM 0 H THR A 53 0.805 7.848 4.525 1.00 0.00 H new ATOM 0 HA THR A 53 0.947 5.669 5.042 1.00 0.00 H new ATOM 0 HB THR A 53 -0.785 4.300 4.642 1.00 0.00 H new ATOM 0 HG1 THR A 53 -1.142 5.528 2.088 1.00 0.00 H new ATOM 0 HG21 THR A 53 -2.895 5.600 4.516 1.00 0.00 H new ATOM 0 HG22 THR A 53 -1.698 6.345 5.601 1.00 0.00 H new ATOM 0 HG23 THR A 53 -1.967 7.019 3.976 1.00 0.00 H new ATOM 800 N LYS A 54 1.891 3.906 3.281 1.00 0.00 N ATOM 801 CA LYS A 54 2.883 3.236 2.442 1.00 0.00 C ATOM 802 C LYS A 54 2.345 2.891 1.052 1.00 0.00 C ATOM 803 O LYS A 54 3.118 2.816 0.100 1.00 0.00 O ATOM 804 CB LYS A 54 3.343 1.944 3.130 1.00 0.00 C ATOM 805 CG LYS A 54 4.067 2.228 4.448 1.00 0.00 C ATOM 806 CD LYS A 54 4.511 0.906 5.079 1.00 0.00 C ATOM 807 CE LYS A 54 5.282 1.167 6.372 1.00 0.00 C ATOM 808 NZ LYS A 54 5.734 -0.097 6.983 1.00 0.00 N1+ ATOM 0 H LYS A 54 1.508 3.328 4.029 1.00 0.00 H new ATOM 0 HA LYS A 54 3.714 3.929 2.313 1.00 0.00 H new ATOM 0 HB2 LYS A 54 2.480 1.306 3.320 1.00 0.00 H new ATOM 0 HB3 LYS A 54 4.006 1.393 2.463 1.00 0.00 H new ATOM 0 HG2 LYS A 54 4.932 2.867 4.270 1.00 0.00 H new ATOM 0 HG3 LYS A 54 3.408 2.766 5.129 1.00 0.00 H new ATOM 0 HD2 LYS A 54 3.640 0.284 5.286 1.00 0.00 H new ATOM 0 HD3 LYS A 54 5.138 0.354 4.379 1.00 0.00 H new ATOM 0 HE2 LYS A 54 6.143 1.803 6.164 1.00 0.00 H new ATOM 0 HE3 LYS A 54 4.648 1.708 7.074 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 6.255 0.108 7.860 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 4.909 -0.691 7.201 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 6.357 -0.600 6.319 1.00 0.00 H new ATOM 822 N LYS A 55 1.030 2.678 0.933 1.00 0.00 N ATOM 823 CA LYS A 55 0.407 2.139 -0.272 1.00 0.00 C ATOM 824 C LYS A 55 0.721 2.942 -1.531 1.00 0.00 C ATOM 825 O LYS A 55 1.434 2.468 -2.413 1.00 0.00 O ATOM 826 CB LYS A 55 -1.097 2.036 -0.026 1.00 0.00 C ATOM 827 CG LYS A 55 -1.744 1.126 -1.064 1.00 0.00 C ATOM 828 CD LYS A 55 -3.253 1.138 -0.840 1.00 0.00 C ATOM 829 CE LYS A 55 -3.949 0.116 -1.737 1.00 0.00 C ATOM 830 NZ LYS A 55 -3.556 -1.254 -1.369 1.00 0.00 N1+ ATOM 0 H LYS A 55 0.365 2.878 1.680 1.00 0.00 H new ATOM 0 HA LYS A 55 0.827 1.152 -0.465 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -1.282 1.646 0.975 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -1.548 3.027 -0.070 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -1.507 1.470 -2.071 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -1.355 0.112 -0.974 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -3.471 0.917 0.205 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -3.646 2.134 -1.044 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -5.030 0.225 -1.650 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -3.692 0.305 -2.779 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -4.243 -1.929 -1.761 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -2.611 -1.459 -1.753 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -3.535 -1.343 -0.333 1.00 0.00 H new ATOM 844 N LYS A 56 0.185 4.160 -1.599 1.00 0.00 N ATOM 845 CA LYS A 56 0.319 5.053 -2.738 1.00 0.00 C ATOM 846 C LYS A 56 1.773 5.312 -3.110 1.00 0.00 C ATOM 847 O LYS A 56 2.094 5.385 -4.292 1.00 0.00 O ATOM 848 CB LYS A 56 -0.396 6.355 -2.409 1.00 0.00 C ATOM 849 CG LYS A 56 -0.229 7.285 -3.609 1.00 0.00 C ATOM 850 CD LYS A 56 -1.150 8.496 -3.516 1.00 0.00 C ATOM 851 CE LYS A 56 -1.158 9.171 -4.882 1.00 0.00 C ATOM 852 NZ LYS A 56 0.118 9.858 -5.163 1.00 0.00 N1+ ATOM 0 H LYS A 56 -0.368 4.559 -0.841 1.00 0.00 H new ATOM 0 HA LYS A 56 -0.133 4.579 -3.609 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -1.452 6.173 -2.209 1.00 0.00 H new ATOM 0 HB3 LYS A 56 0.025 6.808 -1.511 1.00 0.00 H new ATOM 0 HG2 LYS A 56 0.807 7.619 -3.669 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -0.441 6.736 -4.527 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -2.157 8.191 -3.233 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -0.799 9.187 -2.749 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -1.347 8.425 -5.654 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -1.975 9.891 -4.927 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 0.061 10.333 -6.086 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 0.303 10.564 -4.422 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 0.891 9.162 -5.179 1.00 0.00 H new ATOM 866 N ALA A 57 2.651 5.454 -2.114 1.00 0.00 N ATOM 867 CA ALA A 57 4.059 5.716 -2.369 1.00 0.00 C ATOM 868 C ALA A 57 4.654 4.650 -3.291 1.00 0.00 C ATOM 869 O ALA A 57 5.197 4.979 -4.344 1.00 0.00 O ATOM 870 CB ALA A 57 4.794 5.789 -1.030 1.00 0.00 C ATOM 0 H ALA A 57 2.406 5.391 -1.126 1.00 0.00 H new ATOM 0 HA ALA A 57 4.172 6.670 -2.885 1.00 0.00 H new ATOM 0 HB1 ALA A 57 5.852 5.985 -1.206 1.00 0.00 H new ATOM 0 HB2 ALA A 57 4.371 6.592 -0.426 1.00 0.00 H new ATOM 0 HB3 ALA A 57 4.683 4.842 -0.502 1.00 0.00 H new ATOM 876 N LYS A 58 4.547 3.376 -2.897 1.00 0.00 N ATOM 877 CA LYS A 58 4.941 2.251 -3.736 1.00 0.00 C ATOM 878 C LYS A 58 4.241 2.266 -5.096 1.00 0.00 C ATOM 879 O LYS A 58 4.878 2.024 -6.117 1.00 0.00 O ATOM 880 CB LYS A 58 4.717 0.937 -2.964 1.00 0.00 C ATOM 881 CG LYS A 58 4.183 -0.193 -3.853 1.00 0.00 C ATOM 882 CD LYS A 58 3.854 -1.436 -3.028 1.00 0.00 C ATOM 883 CE LYS A 58 2.954 -2.368 -3.845 1.00 0.00 C ATOM 884 NZ LYS A 58 1.537 -1.975 -3.726 1.00 0.00 N1+ ATOM 0 H LYS A 58 4.183 3.101 -1.985 1.00 0.00 H new ATOM 0 HA LYS A 58 6.003 2.338 -3.964 1.00 0.00 H new ATOM 0 HB2 LYS A 58 5.657 0.623 -2.511 1.00 0.00 H new ATOM 0 HB3 LYS A 58 4.015 1.115 -2.150 1.00 0.00 H new ATOM 0 HG2 LYS A 58 3.290 0.145 -4.378 1.00 0.00 H new ATOM 0 HG3 LYS A 58 4.924 -0.443 -4.612 1.00 0.00 H new ATOM 0 HD2 LYS A 58 4.772 -1.953 -2.748 1.00 0.00 H new ATOM 0 HD3 LYS A 58 3.354 -1.150 -2.103 1.00 0.00 H new ATOM 0 HE2 LYS A 58 3.255 -2.343 -4.892 1.00 0.00 H new ATOM 0 HE3 LYS A 58 3.080 -3.395 -3.501 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 0.949 -2.622 -4.289 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 1.246 -2.022 -2.729 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 1.416 -1.003 -4.077 1.00 0.00 H new ATOM 898 N LEU A 59 2.935 2.544 -5.113 1.00 0.00 N ATOM 899 CA LEU A 59 2.159 2.562 -6.346 1.00 0.00 C ATOM 900 C LEU A 59 2.781 3.522 -7.366 1.00 0.00 C ATOM 901 O LEU A 59 3.206 3.121 -8.451 1.00 0.00 O ATOM 902 CB LEU A 59 0.716 2.965 -5.999 1.00 0.00 C ATOM 903 CG LEU A 59 -0.325 2.473 -7.009 1.00 0.00 C ATOM 904 CD1 LEU A 59 -1.581 3.328 -6.869 1.00 0.00 C ATOM 905 CD2 LEU A 59 0.155 2.562 -8.448 1.00 0.00 C ATOM 0 H LEU A 59 2.393 2.761 -4.277 1.00 0.00 H new ATOM 0 HA LEU A 59 2.159 1.573 -6.805 1.00 0.00 H new ATOM 0 HB2 LEU A 59 0.466 2.572 -5.014 1.00 0.00 H new ATOM 0 HB3 LEU A 59 0.658 4.051 -5.933 1.00 0.00 H new ATOM 0 HG LEU A 59 -0.518 1.423 -6.790 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -2.333 2.990 -7.582 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -1.974 3.235 -5.856 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -1.335 4.371 -7.068 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -0.627 2.199 -9.115 1.00 0.00 H new ATOM 0 HD22 LEU A 59 0.387 3.599 -8.691 1.00 0.00 H new ATOM 0 HD23 LEU A 59 1.050 1.952 -8.572 1.00 0.00 H new ATOM 917 N HIS A 60 2.830 4.801 -6.995 1.00 0.00 N ATOM 918 CA HIS A 60 3.382 5.866 -7.816 1.00 0.00 C ATOM 919 C HIS A 60 4.824 5.562 -8.234 1.00 0.00 C ATOM 920 O HIS A 60 5.204 5.823 -9.375 1.00 0.00 O ATOM 921 CB HIS A 60 3.277 7.177 -7.039 1.00 0.00 C ATOM 922 CG HIS A 60 3.238 8.399 -7.921 1.00 0.00 C ATOM 923 ND1 HIS A 60 4.073 9.509 -7.800 1.00 0.00 N ATOM 924 CD2 HIS A 60 2.370 8.592 -8.955 1.00 0.00 C ATOM 925 CE1 HIS A 60 3.679 10.352 -8.768 1.00 0.00 C ATOM 926 NE2 HIS A 60 2.664 9.828 -9.479 1.00 0.00 N ATOM 0 H HIS A 60 2.478 5.128 -6.095 1.00 0.00 H new ATOM 0 HA HIS A 60 2.812 5.950 -8.741 1.00 0.00 H new ATOM 0 HB2 HIS A 60 2.377 7.154 -6.424 1.00 0.00 H new ATOM 0 HB3 HIS A 60 4.126 7.256 -6.360 1.00 0.00 H new ATOM 0 HD2 HIS A 60 1.605 7.910 -9.294 1.00 0.00 H new ATOM 0 HE1 HIS A 60 4.118 11.321 -8.951 1.00 0.00 H new ATOM 0 HE2 HIS A 60 2.195 10.271 -10.269 1.00 0.00 H new ATOM 934 N ALA A 61 5.628 5.013 -7.318 1.00 0.00 N ATOM 935 CA ALA A 61 6.977 4.581 -7.643 1.00 0.00 C ATOM 936 C ALA A 61 6.968 3.590 -8.809 1.00 0.00 C ATOM 937 O ALA A 61 7.732 3.758 -9.758 1.00 0.00 O ATOM 938 CB ALA A 61 7.634 3.977 -6.403 1.00 0.00 C ATOM 0 H ALA A 61 5.361 4.860 -6.346 1.00 0.00 H new ATOM 0 HA ALA A 61 7.561 5.445 -7.960 1.00 0.00 H new ATOM 0 HB1 ALA A 61 8.646 3.653 -6.648 1.00 0.00 H new ATOM 0 HB2 ALA A 61 7.674 4.725 -5.612 1.00 0.00 H new ATOM 0 HB3 ALA A 61 7.052 3.121 -6.063 1.00 0.00 H new ATOM 944 N ALA A 62 6.106 2.567 -8.743 1.00 0.00 N ATOM 945 CA ALA A 62 5.964 1.579 -9.804 1.00 0.00 C ATOM 946 C ALA A 62 5.651 2.247 -11.138 1.00 0.00 C ATOM 947 O ALA A 62 6.268 1.938 -12.153 1.00 0.00 O ATOM 948 CB ALA A 62 4.840 0.597 -9.459 1.00 0.00 C ATOM 0 H ALA A 62 5.489 2.407 -7.947 1.00 0.00 H new ATOM 0 HA ALA A 62 6.910 1.045 -9.892 1.00 0.00 H new ATOM 0 HB1 ALA A 62 4.741 -0.138 -10.258 1.00 0.00 H new ATOM 0 HB2 ALA A 62 5.076 0.088 -8.525 1.00 0.00 H new ATOM 0 HB3 ALA A 62 3.902 1.142 -9.349 1.00 0.00 H new ATOM 954 N GLU A 63 4.690 3.172 -11.116 1.00 0.00 N ATOM 955 CA GLU A 63 4.262 3.898 -12.302 1.00 0.00 C ATOM 956 C GLU A 63 5.443 4.594 -12.982 1.00 0.00 C ATOM 957 O GLU A 63 5.752 4.323 -14.145 1.00 0.00 O ATOM 958 CB GLU A 63 3.205 4.934 -11.893 1.00 0.00 C ATOM 959 CG GLU A 63 1.917 4.279 -11.393 1.00 0.00 C ATOM 960 CD GLU A 63 0.918 4.122 -12.536 1.00 0.00 C ATOM 961 OE1 GLU A 63 1.317 3.550 -13.575 1.00 0.00 O1- ATOM 962 OE2 GLU A 63 -0.236 4.575 -12.363 1.00 0.00 O ATOM 0 H GLU A 63 4.187 3.436 -10.269 1.00 0.00 H new ATOM 0 HA GLU A 63 3.839 3.191 -13.016 1.00 0.00 H new ATOM 0 HB2 GLU A 63 3.611 5.576 -11.111 1.00 0.00 H new ATOM 0 HB3 GLU A 63 2.978 5.574 -12.745 1.00 0.00 H new ATOM 0 HG2 GLU A 63 2.142 3.303 -10.962 1.00 0.00 H new ATOM 0 HG3 GLU A 63 1.479 4.884 -10.600 1.00 0.00 H new ATOM 969 N LYS A 64 6.104 5.498 -12.246 1.00 0.00 N ATOM 970 CA LYS A 64 7.236 6.239 -12.781 1.00 0.00 C ATOM 971 C LYS A 64 8.317 5.312 -13.311 1.00 0.00 C ATOM 972 O LYS A 64 8.694 5.408 -14.475 1.00 0.00 O ATOM 973 CB LYS A 64 7.865 7.129 -11.706 1.00 0.00 C ATOM 974 CG LYS A 64 6.948 8.256 -11.234 1.00 0.00 C ATOM 975 CD LYS A 64 7.717 9.076 -10.196 1.00 0.00 C ATOM 976 CE LYS A 64 6.861 10.218 -9.665 1.00 0.00 C ATOM 977 NZ LYS A 64 7.623 11.047 -8.712 1.00 0.00 N1+ ATOM 0 H LYS A 64 5.869 5.728 -11.281 1.00 0.00 H new ATOM 0 HA LYS A 64 6.846 6.848 -13.597 1.00 0.00 H new ATOM 0 HB2 LYS A 64 8.140 6.512 -10.850 1.00 0.00 H new ATOM 0 HB3 LYS A 64 8.787 7.561 -12.097 1.00 0.00 H new ATOM 0 HG2 LYS A 64 6.650 8.884 -12.074 1.00 0.00 H new ATOM 0 HG3 LYS A 64 6.034 7.850 -10.800 1.00 0.00 H new ATOM 0 HD2 LYS A 64 8.023 8.432 -9.372 1.00 0.00 H new ATOM 0 HD3 LYS A 64 8.627 9.476 -10.644 1.00 0.00 H new ATOM 0 HE2 LYS A 64 6.515 10.835 -10.494 1.00 0.00 H new ATOM 0 HE3 LYS A 64 5.974 9.816 -9.175 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 6.966 11.639 -8.165 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 8.155 10.431 -8.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 8.285 11.656 -9.234 1.00 0.00 H new ATOM 991 N ALA A 65 8.814 4.415 -12.453 1.00 0.00 N ATOM 992 CA ALA A 65 9.906 3.527 -12.817 1.00 0.00 C ATOM 993 C ALA A 65 9.576 2.726 -14.071 1.00 0.00 C ATOM 994 O ALA A 65 10.458 2.504 -14.898 1.00 0.00 O ATOM 995 CB ALA A 65 10.250 2.633 -11.632 1.00 0.00 C ATOM 0 H ALA A 65 8.471 4.290 -11.500 1.00 0.00 H new ATOM 0 HA ALA A 65 10.786 4.122 -13.061 1.00 0.00 H new ATOM 0 HB1 ALA A 65 11.069 1.967 -11.904 1.00 0.00 H new ATOM 0 HB2 ALA A 65 10.551 3.250 -10.786 1.00 0.00 H new ATOM 0 HB3 ALA A 65 9.377 2.041 -11.357 1.00 0.00 H new ATOM 1001 N LEU A 66 8.322 2.292 -14.224 1.00 0.00 N ATOM 1002 CA LEU A 66 7.879 1.644 -15.449 1.00 0.00 C ATOM 1003 C LEU A 66 8.176 2.583 -16.619 1.00 0.00 C ATOM 1004 O LEU A 66 8.927 2.208 -17.527 1.00 0.00 O ATOM 1005 CB LEU A 66 6.381 1.319 -15.316 1.00 0.00 C ATOM 1006 CG LEU A 66 5.633 1.207 -16.650 1.00 0.00 C ATOM 1007 CD1 LEU A 66 6.077 0.006 -17.471 1.00 0.00 C ATOM 1008 CD2 LEU A 66 4.139 1.074 -16.368 1.00 0.00 C ATOM 0 H LEU A 66 7.599 2.381 -13.510 1.00 0.00 H new ATOM 0 HA LEU A 66 8.404 0.706 -15.630 1.00 0.00 H new ATOM 0 HB2 LEU A 66 6.273 0.380 -14.773 1.00 0.00 H new ATOM 0 HB3 LEU A 66 5.907 2.092 -14.712 1.00 0.00 H new ATOM 0 HG LEU A 66 5.856 2.105 -17.226 1.00 0.00 H new ATOM 0 HD11 LEU A 66 5.515 -0.024 -18.405 1.00 0.00 H new ATOM 0 HD12 LEU A 66 7.141 0.089 -17.691 1.00 0.00 H new ATOM 0 HD13 LEU A 66 5.893 -0.908 -16.907 1.00 0.00 H new ATOM 0 HD21 LEU A 66 3.597 0.994 -17.310 1.00 0.00 H new ATOM 0 HD22 LEU A 66 3.960 0.181 -15.769 1.00 0.00 H new ATOM 0 HD23 LEU A 66 3.792 1.952 -15.823 1.00 0.00 H new ATOM 1020 N ARG A 67 7.595 3.796 -16.601 1.00 0.00 N ATOM 1021 CA ARG A 67 7.709 4.701 -17.735 1.00 0.00 C ATOM 1022 C ARG A 67 9.170 4.900 -18.088 1.00 0.00 C ATOM 1023 O ARG A 67 9.546 4.913 -19.256 1.00 0.00 O ATOM 1024 CB ARG A 67 7.116 6.080 -17.424 1.00 0.00 C ATOM 1025 CG ARG A 67 5.673 6.125 -16.915 1.00 0.00 C ATOM 1026 CD ARG A 67 4.798 5.088 -17.614 1.00 0.00 C ATOM 1027 NE ARG A 67 3.369 5.397 -17.475 1.00 0.00 N ATOM 1028 CZ ARG A 67 2.613 5.036 -16.433 1.00 0.00 C ATOM 1029 NH1 ARG A 67 3.142 4.398 -15.393 1.00 0.00 N1+ ATOM 1030 NH2 ARG A 67 1.310 5.313 -16.421 1.00 0.00 N ATOM 0 H ARG A 67 7.050 4.160 -15.819 1.00 0.00 H new ATOM 0 HA ARG A 67 7.159 4.250 -18.561 1.00 0.00 H new ATOM 0 HB2 ARG A 67 7.751 6.560 -16.680 1.00 0.00 H new ATOM 0 HB3 ARG A 67 7.173 6.684 -18.330 1.00 0.00 H new ATOM 0 HG2 ARG A 67 5.660 5.947 -15.840 1.00 0.00 H new ATOM 0 HG3 ARG A 67 5.260 7.120 -17.079 1.00 0.00 H new ATOM 0 HD2 ARG A 67 5.059 5.045 -18.671 1.00 0.00 H new ATOM 0 HD3 ARG A 67 4.999 4.102 -17.196 1.00 0.00 H new ATOM 0 HE ARG A 67 2.922 5.924 -18.226 1.00 0.00 H new ATOM 0 HH11 ARG A 67 4.138 4.177 -15.383 1.00 0.00 H new ATOM 0 HH12 ARG A 67 2.552 4.129 -14.606 1.00 0.00 H new ATOM 0 HH21 ARG A 67 0.885 5.802 -17.209 1.00 0.00 H new ATOM 0 HH22 ARG A 67 0.737 5.036 -15.624 1.00 0.00 H new ATOM 1044 N SER A 68 9.980 5.062 -17.047 1.00 0.00 N ATOM 1045 CA SER A 68 11.419 5.191 -17.157 1.00 0.00 C ATOM 1046 C SER A 68 12.098 3.945 -17.729 1.00 0.00 C ATOM 1047 O SER A 68 12.358 3.868 -18.926 1.00 0.00 O ATOM 1048 CB SER A 68 11.986 5.568 -15.799 1.00 0.00 C ATOM 1049 OG SER A 68 11.342 6.742 -15.358 1.00 0.00 O ATOM 0 H SER A 68 9.642 5.108 -16.086 1.00 0.00 H new ATOM 0 HA SER A 68 11.632 5.982 -17.876 1.00 0.00 H new ATOM 0 HB2 SER A 68 11.830 4.759 -15.085 1.00 0.00 H new ATOM 0 HB3 SER A 68 13.062 5.729 -15.869 1.00 0.00 H new ATOM 0 HG SER A 68 12.003 7.351 -14.968 1.00 0.00 H new ATOM 1055 N PHE A 69 12.398 2.972 -16.859 1.00 0.00 N ATOM 1056 CA PHE A 69 13.249 1.837 -17.203 1.00 0.00 C ATOM 1057 C PHE A 69 12.795 1.009 -18.408 1.00 0.00 C ATOM 1058 O PHE A 69 13.604 0.226 -18.900 1.00 0.00 O ATOM 1059 CB PHE A 69 13.619 0.975 -15.986 1.00 0.00 C ATOM 1060 CG PHE A 69 12.784 -0.252 -15.705 1.00 0.00 C ATOM 1061 CD1 PHE A 69 13.010 -1.410 -16.459 1.00 0.00 C ATOM 1062 CD2 PHE A 69 11.809 -0.250 -14.700 1.00 0.00 C ATOM 1063 CE1 PHE A 69 12.274 -2.573 -16.207 1.00 0.00 C ATOM 1064 CE2 PHE A 69 11.069 -1.414 -14.444 1.00 0.00 C ATOM 1065 CZ PHE A 69 11.313 -2.578 -15.188 1.00 0.00 C ATOM 0 H PHE A 69 12.055 2.954 -15.898 1.00 0.00 H new ATOM 0 HA PHE A 69 14.170 2.305 -17.550 1.00 0.00 H new ATOM 0 HB2 PHE A 69 14.654 0.654 -16.106 1.00 0.00 H new ATOM 0 HB3 PHE A 69 13.584 1.612 -15.102 1.00 0.00 H new ATOM 0 HD1 PHE A 69 13.757 -1.405 -17.239 1.00 0.00 H new ATOM 0 HD2 PHE A 69 11.627 0.645 -14.124 1.00 0.00 H new ATOM 0 HE1 PHE A 69 12.446 -3.462 -16.795 1.00 0.00 H new ATOM 0 HE2 PHE A 69 10.312 -1.414 -13.674 1.00 0.00 H new ATOM 0 HZ PHE A 69 10.759 -3.480 -14.975 1.00 0.00 H new ATOM 1075 N VAL A 70 11.556 1.135 -18.912 1.00 0.00 N ATOM 1076 CA VAL A 70 11.200 0.382 -20.123 1.00 0.00 C ATOM 1077 C VAL A 70 12.174 0.606 -21.293 1.00 0.00 C ATOM 1078 O VAL A 70 12.149 -0.165 -22.251 1.00 0.00 O ATOM 1079 CB VAL A 70 9.767 0.640 -20.590 1.00 0.00 C ATOM 1080 CG1 VAL A 70 8.791 -0.062 -19.650 1.00 0.00 C ATOM 1081 CG2 VAL A 70 9.472 2.136 -20.692 1.00 0.00 C ATOM 0 H VAL A 70 10.817 1.721 -18.522 1.00 0.00 H new ATOM 0 HA VAL A 70 11.278 -0.661 -19.818 1.00 0.00 H new ATOM 0 HB VAL A 70 9.644 0.229 -21.592 1.00 0.00 H new ATOM 0 HG11 VAL A 70 7.769 0.122 -19.983 1.00 0.00 H new ATOM 0 HG12 VAL A 70 8.987 -1.134 -19.656 1.00 0.00 H new ATOM 0 HG13 VAL A 70 8.918 0.324 -18.639 1.00 0.00 H new ATOM 0 HG21 VAL A 70 8.445 2.282 -21.027 1.00 0.00 H new ATOM 0 HG22 VAL A 70 9.605 2.601 -19.715 1.00 0.00 H new ATOM 0 HG23 VAL A 70 10.155 2.594 -21.407 1.00 0.00 H new ATOM 1091 N GLN A 71 13.032 1.632 -21.237 1.00 0.00 N ATOM 1092 CA GLN A 71 14.020 1.860 -22.288 1.00 0.00 C ATOM 1093 C GLN A 71 15.382 1.242 -21.945 1.00 0.00 C ATOM 1094 O GLN A 71 16.295 1.273 -22.768 1.00 0.00 O ATOM 1095 CB GLN A 71 14.131 3.357 -22.590 1.00 0.00 C ATOM 1096 CG GLN A 71 14.799 4.123 -21.450 1.00 0.00 C ATOM 1097 CD GLN A 71 14.822 5.622 -21.736 1.00 0.00 C ATOM 1098 OE1 GLN A 71 13.791 6.225 -22.021 1.00 0.00 O ATOM 1099 NE2 GLN A 71 16.000 6.234 -21.661 1.00 0.00 N ATOM 0 H GLN A 71 13.059 2.312 -20.477 1.00 0.00 H new ATOM 0 HA GLN A 71 13.677 1.353 -23.190 1.00 0.00 H new ATOM 0 HB2 GLN A 71 14.703 3.500 -23.507 1.00 0.00 H new ATOM 0 HB3 GLN A 71 13.136 3.766 -22.767 1.00 0.00 H new ATOM 0 HG2 GLN A 71 14.264 3.935 -20.519 1.00 0.00 H new ATOM 0 HG3 GLN A 71 15.817 3.760 -21.311 1.00 0.00 H new ATOM 0 HE21 GLN A 71 16.837 5.702 -21.421 1.00 0.00 H new ATOM 0 HE22 GLN A 71 16.067 7.235 -21.843 1.00 0.00 H new ATOM 1108 N PHE A 72 15.516 0.679 -20.739 1.00 0.00 N ATOM 1109 CA PHE A 72 16.706 -0.029 -20.278 1.00 0.00 C ATOM 1110 C PHE A 72 16.304 -1.196 -19.367 1.00 0.00 C ATOM 1111 O PHE A 72 16.629 -1.198 -18.181 1.00 0.00 O ATOM 1112 CB PHE A 72 17.640 0.894 -19.493 1.00 0.00 C ATOM 1113 CG PHE A 72 18.128 2.129 -20.219 1.00 0.00 C ATOM 1114 CD1 PHE A 72 18.808 2.016 -21.440 1.00 0.00 C ATOM 1115 CD2 PHE A 72 17.909 3.396 -19.659 1.00 0.00 C ATOM 1116 CE1 PHE A 72 19.270 3.166 -22.098 1.00 0.00 C ATOM 1117 CE2 PHE A 72 18.375 4.544 -20.315 1.00 0.00 C ATOM 1118 CZ PHE A 72 19.053 4.432 -21.536 1.00 0.00 C ATOM 0 H PHE A 72 14.775 0.707 -20.039 1.00 0.00 H new ATOM 0 HA PHE A 72 17.228 -0.395 -21.162 1.00 0.00 H new ATOM 0 HB2 PHE A 72 17.125 1.211 -18.586 1.00 0.00 H new ATOM 0 HB3 PHE A 72 18.509 0.315 -19.180 1.00 0.00 H new ATOM 0 HD1 PHE A 72 18.977 1.042 -21.875 1.00 0.00 H new ATOM 0 HD2 PHE A 72 17.381 3.487 -18.721 1.00 0.00 H new ATOM 0 HE1 PHE A 72 19.793 3.076 -23.038 1.00 0.00 H new ATOM 0 HE2 PHE A 72 18.211 5.518 -19.878 1.00 0.00 H new ATOM 0 HZ PHE A 72 19.407 5.318 -22.042 1.00 0.00 H new ATOM 1128 N PRO A 73 15.596 -2.199 -19.903 1.00 0.00 N ATOM 1129 CA PRO A 73 15.178 -3.383 -19.168 1.00 0.00 C ATOM 1130 C PRO A 73 16.340 -4.340 -18.909 1.00 0.00 C ATOM 1131 O PRO A 73 16.164 -5.345 -18.221 1.00 0.00 O ATOM 1132 CB PRO A 73 14.130 -4.038 -20.068 1.00 0.00 C ATOM 1133 CG PRO A 73 14.596 -3.659 -21.473 1.00 0.00 C ATOM 1134 CD PRO A 73 15.147 -2.251 -21.275 1.00 0.00 C ATOM 0 HA PRO A 73 14.791 -3.126 -18.182 1.00 0.00 H new ATOM 0 HB2 PRO A 73 14.100 -5.119 -19.931 1.00 0.00 H new ATOM 0 HB3 PRO A 73 13.128 -3.662 -19.860 1.00 0.00 H new ATOM 0 HG2 PRO A 73 15.358 -4.343 -21.845 1.00 0.00 H new ATOM 0 HG3 PRO A 73 13.775 -3.676 -22.190 1.00 0.00 H new ATOM 0 HD2 PRO A 73 15.968 -2.051 -21.964 1.00 0.00 H new ATOM 0 HD3 PRO A 73 14.381 -1.500 -21.465 1.00 0.00 H new