USER MOD reduce.3.24.130724 H: found=0, std=0, add=513, rem=0, adj=14 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 Set 1.1: A 56 LYS NZ :NH3+ -174:sc= 0.882 (180deg=0.839) USER MOD Set 1.2: A 60 HIS : no HD1:sc= -1.76 X(o=-0.88,f=-0.73) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= 0 K(o=0,f=-0.52) USER MOD Single : A 11 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= -0.57 K(o=-0.57,f=-1.2) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=-0.49) USER MOD Single : A 21 GLN : amide:sc= 0 K(o=0,f=-0.67) USER MOD Single : A 22 TYR OH : rot 150:sc= -0.917 USER MOD Single : A 23 MET CE :methyl 170:sc= 0 (180deg=-0.097) USER MOD Single : A 26 SER OG : rot -99:sc= 0.338 USER MOD Single : A 27 GLN : amide:sc= -6.5! C(o=-6.5!,f=-4!) USER MOD Single : A 28 THR OG1 : rot 180:sc= -0.0782 USER MOD Single : A 32 HIS : no HD1:sc= -0.44 X(o=-0.44,f=-0.036) USER MOD Single : A 38 MET CE :methyl -170:sc= 0 (180deg=-0.0788) USER MOD Single : A 39 SER OG : rot 180:sc= -0.206 USER MOD Single : A 43 ASN : amide:sc= -0.087 K(o=-0.087,f=-2) USER MOD Single : A 45 GLN : amide:sc= 0.228 K(o=0.23,f=-0.34) USER MOD Single : A 50 SER OG : rot 33:sc= 0.407 USER MOD Single : A 53 THR OG1 : rot -55:sc= 1.02 USER MOD Single : A 54 LYS NZ :NH3+ 170:sc= 0.346 (180deg=0.127) USER MOD Single : A 55 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0222) USER MOD Single : A 58 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0252) USER MOD Single : A 64 LYS NZ :NH3+ -168:sc= 1.08 (180deg=0.968) USER MOD Single : A 68 SER OG : rot 174:sc= 1.58 USER MOD Single : A 71 GLN : amide:sc= 0 K(o=0,f=-0.77) USER MOD ----------------------------------------------------------------- ATOM 73 N PRO A 6 -5.137 0.180 -10.255 1.00 0.00 N ATOM 74 CA PRO A 6 -3.708 0.179 -9.978 1.00 0.00 C ATOM 75 C PRO A 6 -3.050 -1.191 -10.149 1.00 0.00 C ATOM 76 O PRO A 6 -1.850 -1.271 -10.413 1.00 0.00 O ATOM 77 CB PRO A 6 -3.576 0.660 -8.534 1.00 0.00 C ATOM 78 CG PRO A 6 -4.795 1.558 -8.355 1.00 0.00 C ATOM 79 CD PRO A 6 -5.863 0.863 -9.195 1.00 0.00 C ATOM 0 HA PRO A 6 -3.192 0.822 -10.691 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -3.582 -0.172 -7.830 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -2.646 1.206 -8.375 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -5.091 1.633 -7.308 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -4.603 2.572 -8.705 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.438 0.158 -8.595 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.571 1.583 -9.605 1.00 0.00 H new ATOM 87 N LYS A 7 -3.827 -2.273 -9.999 1.00 0.00 N ATOM 88 CA LYS A 7 -3.327 -3.626 -10.184 1.00 0.00 C ATOM 89 C LYS A 7 -2.581 -3.732 -11.512 1.00 0.00 C ATOM 90 O LYS A 7 -1.635 -4.508 -11.628 1.00 0.00 O ATOM 91 CB LYS A 7 -4.492 -4.617 -10.144 1.00 0.00 C ATOM 92 CG LYS A 7 -5.196 -4.588 -8.786 1.00 0.00 C ATOM 93 CD LYS A 7 -6.345 -5.602 -8.743 1.00 0.00 C ATOM 94 CE LYS A 7 -7.419 -5.257 -9.773 1.00 0.00 C ATOM 95 NZ LYS A 7 -8.539 -6.216 -9.718 1.00 0.00 N1+ ATOM 0 H LYS A 7 -4.814 -2.227 -9.747 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.633 -3.866 -9.378 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -5.206 -4.376 -10.932 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -4.124 -5.623 -10.345 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.479 -4.811 -7.996 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.582 -3.587 -8.593 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -5.959 -6.603 -8.936 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -6.784 -5.617 -7.746 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -7.791 -4.249 -9.591 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -6.983 -5.260 -10.772 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -9.253 -5.957 -10.428 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -8.186 -7.174 -9.916 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -8.969 -6.194 -8.771 1.00 0.00 H new ATOM 109 N ASN A 8 -3.009 -2.954 -12.510 1.00 0.00 N ATOM 110 CA ASN A 8 -2.331 -2.855 -13.789 1.00 0.00 C ATOM 111 C ASN A 8 -0.868 -2.463 -13.585 1.00 0.00 C ATOM 112 O ASN A 8 0.021 -3.194 -14.010 1.00 0.00 O ATOM 113 CB ASN A 8 -3.061 -1.842 -14.671 1.00 0.00 C ATOM 114 CG ASN A 8 -2.404 -1.704 -16.039 1.00 0.00 C ATOM 115 OD1 ASN A 8 -1.918 -2.680 -16.603 1.00 0.00 O ATOM 116 ND2 ASN A 8 -2.386 -0.488 -16.577 1.00 0.00 N ATOM 0 H ASN A 8 -3.845 -2.373 -12.444 1.00 0.00 H new ATOM 0 HA ASN A 8 -2.345 -3.824 -14.288 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -4.099 -2.151 -14.796 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -3.074 -0.872 -14.175 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -1.957 -0.341 -17.491 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -2.801 0.298 -16.076 1.00 0.00 H new ATOM 123 N ALA A 9 -0.608 -1.318 -12.937 1.00 0.00 N ATOM 124 CA ALA A 9 0.756 -0.879 -12.675 1.00 0.00 C ATOM 125 C ALA A 9 1.534 -1.952 -11.922 1.00 0.00 C ATOM 126 O ALA A 9 2.662 -2.259 -12.304 1.00 0.00 O ATOM 127 CB ALA A 9 0.771 0.439 -11.889 1.00 0.00 C ATOM 0 H ALA A 9 -1.328 -0.685 -12.588 1.00 0.00 H new ATOM 0 HA ALA A 9 1.240 -0.709 -13.636 1.00 0.00 H new ATOM 0 HB1 ALA A 9 1.802 0.743 -11.708 1.00 0.00 H new ATOM 0 HB2 ALA A 9 0.261 1.212 -12.464 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.261 0.300 -10.936 1.00 0.00 H new ATOM 133 N LEU A 10 0.950 -2.524 -10.858 1.00 0.00 N ATOM 134 CA LEU A 10 1.675 -3.531 -10.094 1.00 0.00 C ATOM 135 C LEU A 10 2.112 -4.690 -10.994 1.00 0.00 C ATOM 136 O LEU A 10 3.302 -4.963 -11.122 1.00 0.00 O ATOM 137 CB LEU A 10 0.860 -4.032 -8.894 1.00 0.00 C ATOM 138 CG LEU A 10 0.716 -3.035 -7.726 1.00 0.00 C ATOM 139 CD1 LEU A 10 1.929 -2.112 -7.573 1.00 0.00 C ATOM 140 CD2 LEU A 10 -0.507 -2.148 -7.893 1.00 0.00 C ATOM 0 H LEU A 10 0.011 -2.312 -10.521 1.00 0.00 H new ATOM 0 HA LEU A 10 2.572 -3.057 -9.695 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.137 -4.303 -9.242 1.00 0.00 H new ATOM 0 HB3 LEU A 10 1.325 -4.943 -8.516 1.00 0.00 H new ATOM 0 HG LEU A 10 0.623 -3.660 -6.838 1.00 0.00 H new ATOM 0 HD11 LEU A 10 1.767 -1.434 -6.735 1.00 0.00 H new ATOM 0 HD12 LEU A 10 2.821 -2.711 -7.388 1.00 0.00 H new ATOM 0 HD13 LEU A 10 2.063 -1.533 -8.487 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.575 -1.459 -7.051 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.421 -1.581 -8.820 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.403 -2.767 -7.928 1.00 0.00 H new ATOM 152 N MET A 11 1.146 -5.366 -11.618 1.00 0.00 N ATOM 153 CA MET A 11 1.401 -6.483 -12.517 1.00 0.00 C ATOM 154 C MET A 11 2.341 -6.125 -13.662 1.00 0.00 C ATOM 155 O MET A 11 3.221 -6.907 -14.010 1.00 0.00 O ATOM 156 CB MET A 11 0.075 -7.045 -13.026 1.00 0.00 C ATOM 157 CG MET A 11 -0.660 -7.609 -11.814 1.00 0.00 C ATOM 158 SD MET A 11 -2.323 -8.229 -12.122 1.00 0.00 S ATOM 159 CE MET A 11 -2.687 -8.615 -10.398 1.00 0.00 C ATOM 0 H MET A 11 0.156 -5.148 -11.510 1.00 0.00 H new ATOM 0 HA MET A 11 1.920 -7.255 -11.948 1.00 0.00 H new ATOM 0 HB2 MET A 11 -0.515 -6.266 -13.508 1.00 0.00 H new ATOM 0 HB3 MET A 11 0.245 -7.822 -13.771 1.00 0.00 H new ATOM 0 HG2 MET A 11 -0.063 -8.419 -11.395 1.00 0.00 H new ATOM 0 HG3 MET A 11 -0.718 -6.830 -11.054 1.00 0.00 H new ATOM 0 HE1 MET A 11 -3.693 -9.027 -10.322 1.00 0.00 H new ATOM 0 HE2 MET A 11 -1.967 -9.345 -10.029 1.00 0.00 H new ATOM 0 HE3 MET A 11 -2.621 -7.706 -9.800 1.00 0.00 H new ATOM 169 N GLN A 12 2.174 -4.950 -14.266 1.00 0.00 N ATOM 170 CA GLN A 12 3.052 -4.496 -15.327 1.00 0.00 C ATOM 171 C GLN A 12 4.506 -4.492 -14.854 1.00 0.00 C ATOM 172 O GLN A 12 5.389 -5.008 -15.536 1.00 0.00 O ATOM 173 CB GLN A 12 2.564 -3.139 -15.829 1.00 0.00 C ATOM 174 CG GLN A 12 3.283 -2.780 -17.124 1.00 0.00 C ATOM 175 CD GLN A 12 2.591 -1.641 -17.869 1.00 0.00 C ATOM 176 OE1 GLN A 12 1.740 -0.943 -17.321 1.00 0.00 O ATOM 177 NE2 GLN A 12 2.952 -1.443 -19.135 1.00 0.00 N ATOM 0 H GLN A 12 1.429 -4.294 -14.031 1.00 0.00 H new ATOM 0 HA GLN A 12 3.021 -5.183 -16.173 1.00 0.00 H new ATOM 0 HB2 GLN A 12 1.487 -3.168 -15.996 1.00 0.00 H new ATOM 0 HB3 GLN A 12 2.749 -2.374 -15.075 1.00 0.00 H new ATOM 0 HG2 GLN A 12 4.311 -2.494 -16.900 1.00 0.00 H new ATOM 0 HG3 GLN A 12 3.329 -3.658 -17.768 1.00 0.00 H new ATOM 0 HE21 GLN A 12 3.661 -2.039 -19.562 1.00 0.00 H new ATOM 0 HE22 GLN A 12 2.519 -0.696 -19.678 1.00 0.00 H new ATOM 186 N LEU A 13 4.755 -3.910 -13.679 1.00 0.00 N ATOM 187 CA LEU A 13 6.054 -3.980 -13.037 1.00 0.00 C ATOM 188 C LEU A 13 6.484 -5.435 -12.848 1.00 0.00 C ATOM 189 O LEU A 13 7.626 -5.785 -13.124 1.00 0.00 O ATOM 190 CB LEU A 13 6.042 -3.218 -11.710 1.00 0.00 C ATOM 191 CG LEU A 13 7.371 -3.400 -10.963 1.00 0.00 C ATOM 192 CD1 LEU A 13 8.584 -3.016 -11.808 1.00 0.00 C ATOM 193 CD2 LEU A 13 7.364 -2.528 -9.718 1.00 0.00 C ATOM 0 H LEU A 13 4.059 -3.380 -13.153 1.00 0.00 H new ATOM 0 HA LEU A 13 6.789 -3.501 -13.684 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.867 -2.158 -11.896 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.219 -3.573 -11.089 1.00 0.00 H new ATOM 0 HG LEU A 13 7.456 -4.458 -10.716 1.00 0.00 H new ATOM 0 HD11 LEU A 13 9.494 -3.166 -11.227 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.617 -3.640 -12.701 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.508 -1.968 -12.099 1.00 0.00 H new ATOM 0 HD21 LEU A 13 8.305 -2.652 -9.182 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.245 -1.483 -10.006 1.00 0.00 H new ATOM 0 HD23 LEU A 13 6.537 -2.823 -9.072 1.00 0.00 H new ATOM 205 N ASN A 14 5.575 -6.294 -12.375 1.00 0.00 N ATOM 206 CA ASN A 14 5.909 -7.697 -12.188 1.00 0.00 C ATOM 207 C ASN A 14 6.432 -8.293 -13.494 1.00 0.00 C ATOM 208 O ASN A 14 7.385 -9.069 -13.483 1.00 0.00 O ATOM 209 CB ASN A 14 4.685 -8.458 -11.665 1.00 0.00 C ATOM 210 CG ASN A 14 4.978 -9.938 -11.467 1.00 0.00 C ATOM 211 OD1 ASN A 14 6.086 -10.319 -11.102 1.00 0.00 O ATOM 212 ND2 ASN A 14 3.978 -10.777 -11.709 1.00 0.00 N ATOM 0 H ASN A 14 4.620 -6.042 -12.120 1.00 0.00 H new ATOM 0 HA ASN A 14 6.702 -7.788 -11.445 1.00 0.00 H new ATOM 0 HB2 ASN A 14 4.364 -8.022 -10.719 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.859 -8.342 -12.366 1.00 0.00 H new ATOM 0 HD21 ASN A 14 4.115 -11.781 -11.593 1.00 0.00 H new ATOM 0 HD22 ASN A 14 3.072 -10.418 -12.011 1.00 0.00 H new ATOM 219 N GLU A 15 5.806 -7.925 -14.615 1.00 0.00 N ATOM 220 CA GLU A 15 6.279 -8.295 -15.941 1.00 0.00 C ATOM 221 C GLU A 15 7.725 -7.839 -16.163 1.00 0.00 C ATOM 222 O GLU A 15 8.636 -8.661 -16.236 1.00 0.00 O ATOM 223 CB GLU A 15 5.324 -7.730 -16.999 1.00 0.00 C ATOM 224 CG GLU A 15 5.352 -8.566 -18.282 1.00 0.00 C ATOM 225 CD GLU A 15 6.707 -8.505 -18.980 1.00 0.00 C ATOM 226 OE1 GLU A 15 7.064 -7.400 -19.447 1.00 0.00 O1- ATOM 227 OE2 GLU A 15 7.376 -9.563 -19.042 1.00 0.00 O ATOM 0 H GLU A 15 4.956 -7.361 -14.623 1.00 0.00 H new ATOM 0 HA GLU A 15 6.284 -9.381 -16.031 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.310 -7.707 -16.600 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.600 -6.701 -17.228 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.114 -9.603 -18.043 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.578 -8.210 -18.962 1.00 0.00 H new ATOM 296 N LEU A 20 13.981 -6.156 -9.514 1.00 0.00 N ATOM 297 CA LEU A 20 14.003 -4.817 -8.941 1.00 0.00 C ATOM 298 C LEU A 20 13.968 -4.773 -7.415 1.00 0.00 C ATOM 299 O LEU A 20 13.794 -5.797 -6.753 1.00 0.00 O ATOM 300 CB LEU A 20 12.890 -3.971 -9.571 1.00 0.00 C ATOM 301 CG LEU A 20 11.493 -3.936 -8.934 1.00 0.00 C ATOM 302 CD1 LEU A 20 10.899 -5.302 -8.631 1.00 0.00 C ATOM 303 CD2 LEU A 20 11.464 -3.122 -7.647 1.00 0.00 C ATOM 0 HA LEU A 20 14.973 -4.387 -9.189 1.00 0.00 H new ATOM 0 HB2 LEU A 20 13.251 -2.943 -9.616 1.00 0.00 H new ATOM 0 HB3 LEU A 20 12.768 -4.311 -10.599 1.00 0.00 H new ATOM 0 HG LEU A 20 10.882 -3.463 -9.703 1.00 0.00 H new ATOM 0 HD11 LEU A 20 9.913 -5.179 -8.184 1.00 0.00 H new ATOM 0 HD12 LEU A 20 10.809 -5.873 -9.555 1.00 0.00 H new ATOM 0 HD13 LEU A 20 11.548 -5.835 -7.937 1.00 0.00 H new ATOM 0 HD21 LEU A 20 10.455 -3.128 -7.235 1.00 0.00 H new ATOM 0 HD22 LEU A 20 12.153 -3.559 -6.924 1.00 0.00 H new ATOM 0 HD23 LEU A 20 11.764 -2.096 -7.859 1.00 0.00 H new ATOM 315 N GLN A 21 14.141 -3.565 -6.860 1.00 0.00 N ATOM 316 CA GLN A 21 14.145 -3.356 -5.420 1.00 0.00 C ATOM 317 C GLN A 21 13.302 -2.141 -5.022 1.00 0.00 C ATOM 318 O GLN A 21 13.398 -1.093 -5.655 1.00 0.00 O ATOM 319 CB GLN A 21 15.586 -3.172 -4.938 1.00 0.00 C ATOM 320 CG GLN A 21 16.529 -4.155 -5.640 1.00 0.00 C ATOM 321 CD GLN A 21 17.863 -4.298 -4.918 1.00 0.00 C ATOM 322 OE1 GLN A 21 18.196 -3.523 -4.026 1.00 0.00 O ATOM 323 NE2 GLN A 21 18.649 -5.302 -5.298 1.00 0.00 N ATOM 0 H GLN A 21 14.281 -2.712 -7.402 1.00 0.00 H new ATOM 0 HA GLN A 21 13.703 -4.233 -4.947 1.00 0.00 H new ATOM 0 HB2 GLN A 21 15.910 -2.150 -5.132 1.00 0.00 H new ATOM 0 HB3 GLN A 21 15.635 -3.323 -3.860 1.00 0.00 H new ATOM 0 HG2 GLN A 21 16.048 -5.131 -5.706 1.00 0.00 H new ATOM 0 HG3 GLN A 21 16.706 -3.818 -6.661 1.00 0.00 H new ATOM 0 HE21 GLN A 21 18.348 -5.932 -6.042 1.00 0.00 H new ATOM 0 HE22 GLN A 21 19.552 -5.442 -4.845 1.00 0.00 H new ATOM 332 N TYR A 22 12.484 -2.284 -3.976 1.00 0.00 N ATOM 333 CA TYR A 22 11.712 -1.187 -3.401 1.00 0.00 C ATOM 334 C TYR A 22 12.389 -0.784 -2.091 1.00 0.00 C ATOM 335 O TYR A 22 12.762 -1.643 -1.293 1.00 0.00 O ATOM 336 CB TYR A 22 10.281 -1.646 -3.075 1.00 0.00 C ATOM 337 CG TYR A 22 9.245 -1.566 -4.179 1.00 0.00 C ATOM 338 CD1 TYR A 22 9.167 -2.616 -5.109 1.00 0.00 C ATOM 339 CD2 TYR A 22 8.354 -0.476 -4.279 1.00 0.00 C ATOM 340 CE1 TYR A 22 8.174 -2.614 -6.099 1.00 0.00 C ATOM 341 CE2 TYR A 22 7.387 -0.457 -5.289 1.00 0.00 C ATOM 342 CZ TYR A 22 7.270 -1.540 -6.180 1.00 0.00 C ATOM 343 OH TYR A 22 6.281 -1.536 -7.113 1.00 0.00 O ATOM 0 H TYR A 22 12.340 -3.175 -3.502 1.00 0.00 H new ATOM 0 HA TYR A 22 11.669 -0.360 -4.110 1.00 0.00 H new ATOM 0 HB2 TYR A 22 10.330 -2.681 -2.736 1.00 0.00 H new ATOM 0 HB3 TYR A 22 9.922 -1.052 -2.235 1.00 0.00 H new ATOM 0 HD1 TYR A 22 9.876 -3.429 -5.061 1.00 0.00 H new ATOM 0 HD2 TYR A 22 8.419 0.342 -3.577 1.00 0.00 H new ATOM 0 HE1 TYR A 22 8.104 -3.435 -6.797 1.00 0.00 H new ATOM 0 HE2 TYR A 22 6.727 0.392 -5.386 1.00 0.00 H new ATOM 0 HH TYR A 22 5.508 -1.041 -6.769 1.00 0.00 H new ATOM 353 N MET A 23 12.545 0.522 -1.866 1.00 0.00 N ATOM 354 CA MET A 23 13.147 1.055 -0.653 1.00 0.00 C ATOM 355 C MET A 23 12.308 2.227 -0.153 1.00 0.00 C ATOM 356 O MET A 23 11.819 3.029 -0.948 1.00 0.00 O ATOM 357 CB MET A 23 14.621 1.403 -0.888 1.00 0.00 C ATOM 358 CG MET A 23 14.809 2.451 -1.983 1.00 0.00 C ATOM 359 SD MET A 23 16.526 2.696 -2.495 1.00 0.00 S ATOM 360 CE MET A 23 16.724 1.210 -3.509 1.00 0.00 C ATOM 0 H MET A 23 12.253 1.241 -2.528 1.00 0.00 H new ATOM 0 HA MET A 23 13.149 0.302 0.136 1.00 0.00 H new ATOM 0 HB2 MET A 23 15.056 1.771 0.041 1.00 0.00 H new ATOM 0 HB3 MET A 23 15.166 0.498 -1.158 1.00 0.00 H new ATOM 0 HG2 MET A 23 14.221 2.159 -2.853 1.00 0.00 H new ATOM 0 HG3 MET A 23 14.408 3.402 -1.632 1.00 0.00 H new ATOM 0 HE1 MET A 23 17.663 1.268 -4.059 1.00 0.00 H new ATOM 0 HE2 MET A 23 16.733 0.330 -2.866 1.00 0.00 H new ATOM 0 HE3 MET A 23 15.895 1.137 -4.213 1.00 0.00 H new ATOM 370 N LEU A 24 12.135 2.331 1.168 1.00 0.00 N ATOM 371 CA LEU A 24 11.199 3.277 1.756 1.00 0.00 C ATOM 372 C LEU A 24 11.951 4.464 2.348 1.00 0.00 C ATOM 373 O LEU A 24 12.926 4.321 3.085 1.00 0.00 O ATOM 374 CB LEU A 24 10.360 2.541 2.815 1.00 0.00 C ATOM 375 CG LEU A 24 9.283 3.376 3.537 1.00 0.00 C ATOM 376 CD1 LEU A 24 9.855 4.248 4.653 1.00 0.00 C ATOM 377 CD2 LEU A 24 8.448 4.238 2.595 1.00 0.00 C ATOM 0 H LEU A 24 12.638 1.764 1.850 1.00 0.00 H new ATOM 0 HA LEU A 24 10.529 3.674 0.994 1.00 0.00 H new ATOM 0 HB2 LEU A 24 9.871 1.694 2.335 1.00 0.00 H new ATOM 0 HB3 LEU A 24 11.038 2.134 3.566 1.00 0.00 H new ATOM 0 HG LEU A 24 8.624 2.631 3.982 1.00 0.00 H new ATOM 0 HD11 LEU A 24 9.049 4.812 5.124 1.00 0.00 H new ATOM 0 HD12 LEU A 24 10.338 3.615 5.398 1.00 0.00 H new ATOM 0 HD13 LEU A 24 10.586 4.940 4.235 1.00 0.00 H new ATOM 0 HD21 LEU A 24 7.711 4.798 3.171 1.00 0.00 H new ATOM 0 HD22 LEU A 24 9.099 4.934 2.065 1.00 0.00 H new ATOM 0 HD23 LEU A 24 7.937 3.599 1.875 1.00 0.00 H new ATOM 389 N LEU A 25 11.448 5.644 1.990 1.00 0.00 N ATOM 390 CA LEU A 25 11.860 6.959 2.445 1.00 0.00 C ATOM 391 C LEU A 25 10.609 7.608 3.030 1.00 0.00 C ATOM 392 O LEU A 25 9.550 6.994 2.989 1.00 0.00 O ATOM 393 CB LEU A 25 12.419 7.771 1.269 1.00 0.00 C ATOM 394 CG LEU A 25 13.567 7.073 0.533 1.00 0.00 C ATOM 395 CD1 LEU A 25 13.988 7.916 -0.666 1.00 0.00 C ATOM 396 CD2 LEU A 25 14.770 6.885 1.457 1.00 0.00 C ATOM 0 H LEU A 25 10.681 5.703 1.321 1.00 0.00 H new ATOM 0 HA LEU A 25 12.653 6.907 3.192 1.00 0.00 H new ATOM 0 HB2 LEU A 25 11.614 7.972 0.562 1.00 0.00 H new ATOM 0 HB3 LEU A 25 12.768 8.736 1.638 1.00 0.00 H new ATOM 0 HG LEU A 25 13.220 6.094 0.203 1.00 0.00 H new ATOM 0 HD11 LEU A 25 14.805 7.420 -1.190 1.00 0.00 H new ATOM 0 HD12 LEU A 25 13.142 8.035 -1.342 1.00 0.00 H new ATOM 0 HD13 LEU A 25 14.319 8.896 -0.323 1.00 0.00 H new ATOM 0 HD21 LEU A 25 15.573 6.387 0.913 1.00 0.00 H new ATOM 0 HD22 LEU A 25 15.117 7.858 1.805 1.00 0.00 H new ATOM 0 HD23 LEU A 25 14.480 6.275 2.313 1.00 0.00 H new ATOM 408 N SER A 26 10.736 8.825 3.560 1.00 0.00 N ATOM 409 CA SER A 26 9.789 9.528 4.428 1.00 0.00 C ATOM 410 C SER A 26 8.701 8.755 5.160 1.00 0.00 C ATOM 411 O SER A 26 8.310 7.624 4.893 1.00 0.00 O ATOM 412 CB SER A 26 9.042 10.595 3.662 1.00 0.00 C ATOM 413 OG SER A 26 8.540 11.589 4.529 1.00 0.00 O ATOM 0 H SER A 26 11.567 9.388 3.380 1.00 0.00 H new ATOM 0 HA SER A 26 10.484 9.876 5.192 1.00 0.00 H new ATOM 0 HB2 SER A 26 9.706 11.051 2.927 1.00 0.00 H new ATOM 0 HB3 SER A 26 8.219 10.141 3.110 1.00 0.00 H new ATOM 0 HG SER A 26 7.591 11.420 4.706 1.00 0.00 H new ATOM 419 N GLN A 27 8.214 9.472 6.154 1.00 0.00 N ATOM 420 CA GLN A 27 7.329 9.014 7.173 1.00 0.00 C ATOM 421 C GLN A 27 7.230 10.122 8.221 1.00 0.00 C ATOM 422 O GLN A 27 7.822 10.035 9.293 1.00 0.00 O ATOM 423 CB GLN A 27 7.782 7.652 7.700 1.00 0.00 C ATOM 424 CG GLN A 27 7.230 7.316 9.083 1.00 0.00 C ATOM 425 CD GLN A 27 5.834 7.878 9.353 1.00 0.00 C ATOM 426 OE1 GLN A 27 5.551 8.357 10.448 1.00 0.00 O ATOM 427 NE2 GLN A 27 4.948 7.831 8.364 1.00 0.00 N ATOM 0 H GLN A 27 8.452 10.458 6.266 1.00 0.00 H new ATOM 0 HA GLN A 27 6.321 8.830 6.800 1.00 0.00 H new ATOM 0 HB2 GLN A 27 7.472 6.879 6.997 1.00 0.00 H new ATOM 0 HB3 GLN A 27 8.871 7.631 7.738 1.00 0.00 H new ATOM 0 HG2 GLN A 27 7.202 6.232 9.197 1.00 0.00 H new ATOM 0 HG3 GLN A 27 7.916 7.699 9.839 1.00 0.00 H new ATOM 0 HE21 GLN A 27 5.209 7.428 7.464 1.00 0.00 H new ATOM 0 HE22 GLN A 27 4.007 8.198 8.505 1.00 0.00 H new ATOM 436 N THR A 28 6.480 11.176 7.912 1.00 0.00 N ATOM 437 CA THR A 28 6.347 12.306 8.817 1.00 0.00 C ATOM 438 C THR A 28 5.101 13.107 8.463 1.00 0.00 C ATOM 439 O THR A 28 4.563 12.978 7.361 1.00 0.00 O ATOM 440 CB THR A 28 7.613 13.170 8.755 1.00 0.00 C ATOM 441 OG1 THR A 28 7.453 14.333 9.531 1.00 0.00 O ATOM 442 CG2 THR A 28 7.945 13.563 7.321 1.00 0.00 C ATOM 0 H THR A 28 5.957 11.268 7.041 1.00 0.00 H new ATOM 0 HA THR A 28 6.234 11.949 9.841 1.00 0.00 H new ATOM 0 HB THR A 28 8.435 12.576 9.153 1.00 0.00 H new ATOM 0 HG1 THR A 28 8.269 14.873 9.483 1.00 0.00 H new ATOM 0 HG21 THR A 28 8.847 14.175 7.311 1.00 0.00 H new ATOM 0 HG22 THR A 28 8.109 12.664 6.726 1.00 0.00 H new ATOM 0 HG23 THR A 28 7.117 14.131 6.898 1.00 0.00 H new ATOM 450 N GLY A 29 4.647 13.933 9.405 1.00 0.00 N ATOM 451 CA GLY A 29 3.423 14.702 9.268 1.00 0.00 C ATOM 452 C GLY A 29 2.613 14.589 10.557 1.00 0.00 C ATOM 453 O GLY A 29 3.150 14.201 11.597 1.00 0.00 O ATOM 0 H GLY A 29 5.128 14.085 10.292 1.00 0.00 H new ATOM 0 HA2 GLY A 29 3.657 15.746 9.061 1.00 0.00 H new ATOM 0 HA3 GLY A 29 2.840 14.333 8.424 1.00 0.00 H new ATOM 457 N PRO A 30 1.321 14.923 10.498 1.00 0.00 N ATOM 458 CA PRO A 30 0.414 14.771 11.619 1.00 0.00 C ATOM 459 C PRO A 30 0.124 13.288 11.837 1.00 0.00 C ATOM 460 O PRO A 30 0.458 12.454 10.997 1.00 0.00 O ATOM 461 CB PRO A 30 -0.846 15.533 11.218 1.00 0.00 C ATOM 462 CG PRO A 30 -0.841 15.432 9.692 1.00 0.00 C ATOM 463 CD PRO A 30 0.646 15.459 9.335 1.00 0.00 C ATOM 0 HA PRO A 30 0.822 15.155 12.554 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -1.742 15.086 11.649 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -0.814 16.570 11.554 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -1.319 14.514 9.349 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -1.379 16.262 9.233 1.00 0.00 H new ATOM 0 HD2 PRO A 30 0.850 14.858 8.449 1.00 0.00 H new ATOM 0 HD3 PRO A 30 0.981 16.473 9.117 1.00 0.00 H new ATOM 471 N VAL A 31 -0.501 12.954 12.967 1.00 0.00 N ATOM 472 CA VAL A 31 -0.761 11.569 13.334 1.00 0.00 C ATOM 473 C VAL A 31 -1.771 10.892 12.407 1.00 0.00 C ATOM 474 O VAL A 31 -1.983 9.687 12.508 1.00 0.00 O ATOM 475 CB VAL A 31 -1.224 11.520 14.796 1.00 0.00 C ATOM 476 CG1 VAL A 31 -2.719 11.814 14.905 1.00 0.00 C ATOM 477 CG2 VAL A 31 -0.903 10.161 15.415 1.00 0.00 C ATOM 0 H VAL A 31 -0.838 13.635 13.648 1.00 0.00 H new ATOM 0 HA VAL A 31 0.166 11.006 13.222 1.00 0.00 H new ATOM 0 HB VAL A 31 -0.684 12.290 15.347 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -3.023 11.773 15.951 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -2.925 12.807 14.506 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -3.278 11.071 14.336 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -1.239 10.145 16.452 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -1.414 9.377 14.856 1.00 0.00 H new ATOM 0 HG23 VAL A 31 0.173 9.990 15.379 1.00 0.00 H new ATOM 487 N HIS A 32 -2.403 11.647 11.502 1.00 0.00 N ATOM 488 CA HIS A 32 -3.481 11.117 10.684 1.00 0.00 C ATOM 489 C HIS A 32 -3.292 11.380 9.189 1.00 0.00 C ATOM 490 O HIS A 32 -4.098 10.922 8.381 1.00 0.00 O ATOM 491 CB HIS A 32 -4.811 11.650 11.222 1.00 0.00 C ATOM 492 CG HIS A 32 -4.885 13.153 11.305 1.00 0.00 C ATOM 493 ND1 HIS A 32 -5.122 13.879 12.476 1.00 0.00 N ATOM 494 CD2 HIS A 32 -4.737 14.020 10.259 1.00 0.00 C ATOM 495 CE1 HIS A 32 -5.107 15.168 12.107 1.00 0.00 C ATOM 496 NE2 HIS A 32 -4.877 15.284 10.785 1.00 0.00 N ATOM 0 H HIS A 32 -2.181 12.626 11.323 1.00 0.00 H new ATOM 0 HA HIS A 32 -3.476 10.030 10.761 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -5.618 11.292 10.583 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -4.982 11.233 12.215 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -4.548 13.765 9.227 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -5.259 16.000 12.779 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -4.817 16.158 10.263 1.00 0.00 H new ATOM 504 N ALA A 33 -2.241 12.109 8.802 1.00 0.00 N ATOM 505 CA ALA A 33 -1.861 12.224 7.401 1.00 0.00 C ATOM 506 C ALA A 33 -0.346 12.070 7.277 1.00 0.00 C ATOM 507 O ALA A 33 0.366 13.052 7.085 1.00 0.00 O ATOM 508 CB ALA A 33 -2.365 13.551 6.826 1.00 0.00 C ATOM 0 H ALA A 33 -1.641 12.627 9.444 1.00 0.00 H new ATOM 0 HA ALA A 33 -2.325 11.430 6.816 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -2.075 13.627 5.778 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -3.451 13.593 6.906 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -1.928 14.379 7.384 1.00 0.00 H new ATOM 514 N PRO A 34 0.155 10.832 7.386 1.00 0.00 N ATOM 515 CA PRO A 34 1.569 10.511 7.319 1.00 0.00 C ATOM 516 C PRO A 34 2.058 10.515 5.872 1.00 0.00 C ATOM 517 O PRO A 34 1.385 9.975 4.997 1.00 0.00 O ATOM 518 CB PRO A 34 1.676 9.107 7.913 1.00 0.00 C ATOM 519 CG PRO A 34 0.352 8.464 7.510 1.00 0.00 C ATOM 520 CD PRO A 34 -0.632 9.628 7.597 1.00 0.00 C ATOM 0 HA PRO A 34 2.180 11.238 7.855 1.00 0.00 H new ATOM 0 HB2 PRO A 34 2.529 8.562 7.510 1.00 0.00 H new ATOM 0 HB3 PRO A 34 1.799 9.135 8.996 1.00 0.00 H new ATOM 0 HG2 PRO A 34 0.395 8.046 6.504 1.00 0.00 H new ATOM 0 HG3 PRO A 34 0.077 7.651 8.182 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -1.414 9.535 6.843 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -1.126 9.650 8.568 1.00 0.00 H new ATOM 528 N LEU A 35 3.223 11.120 5.615 1.00 0.00 N ATOM 529 CA LEU A 35 3.793 11.090 4.275 1.00 0.00 C ATOM 530 C LEU A 35 4.951 10.107 4.185 1.00 0.00 C ATOM 531 O LEU A 35 5.963 10.219 4.885 1.00 0.00 O ATOM 532 CB LEU A 35 4.261 12.488 3.854 1.00 0.00 C ATOM 533 CG LEU A 35 4.737 12.604 2.400 1.00 0.00 C ATOM 534 CD1 LEU A 35 6.155 12.091 2.179 1.00 0.00 C ATOM 535 CD2 LEU A 35 3.781 11.893 1.450 1.00 0.00 C ATOM 0 H LEU A 35 3.776 11.626 6.307 1.00 0.00 H new ATOM 0 HA LEU A 35 3.009 10.757 3.594 1.00 0.00 H new ATOM 0 HB2 LEU A 35 3.442 13.190 4.009 1.00 0.00 H new ATOM 0 HB3 LEU A 35 5.074 12.796 4.512 1.00 0.00 H new ATOM 0 HG LEU A 35 4.746 13.672 2.182 1.00 0.00 H new ATOM 0 HD11 LEU A 35 6.423 12.205 1.129 1.00 0.00 H new ATOM 0 HD12 LEU A 35 6.849 12.663 2.795 1.00 0.00 H new ATOM 0 HD13 LEU A 35 6.208 11.038 2.455 1.00 0.00 H new ATOM 0 HD21 LEU A 35 4.144 11.992 0.427 1.00 0.00 H new ATOM 0 HD22 LEU A 35 3.724 10.837 1.714 1.00 0.00 H new ATOM 0 HD23 LEU A 35 2.790 12.341 1.528 1.00 0.00 H new ATOM 547 N PHE A 36 4.746 9.138 3.284 1.00 0.00 N ATOM 548 CA PHE A 36 5.679 8.073 2.969 1.00 0.00 C ATOM 549 C PHE A 36 6.090 8.225 1.511 1.00 0.00 C ATOM 550 O PHE A 36 5.245 8.458 0.649 1.00 0.00 O ATOM 551 CB PHE A 36 5.008 6.707 3.131 1.00 0.00 C ATOM 552 CG PHE A 36 4.846 6.196 4.544 1.00 0.00 C ATOM 553 CD1 PHE A 36 3.766 6.629 5.326 1.00 0.00 C ATOM 554 CD2 PHE A 36 5.772 5.280 5.072 1.00 0.00 C ATOM 555 CE1 PHE A 36 3.585 6.114 6.615 1.00 0.00 C ATOM 556 CE2 PHE A 36 5.600 4.783 6.370 1.00 0.00 C ATOM 557 CZ PHE A 36 4.501 5.190 7.137 1.00 0.00 C ATOM 0 H PHE A 36 3.887 9.081 2.737 1.00 0.00 H new ATOM 0 HA PHE A 36 6.536 8.135 3.639 1.00 0.00 H new ATOM 0 HB2 PHE A 36 4.021 6.756 2.671 1.00 0.00 H new ATOM 0 HB3 PHE A 36 5.586 5.974 2.568 1.00 0.00 H new ATOM 0 HD1 PHE A 36 3.074 7.360 4.934 1.00 0.00 H new ATOM 0 HD2 PHE A 36 6.615 4.960 4.478 1.00 0.00 H new ATOM 0 HE1 PHE A 36 2.739 6.429 7.208 1.00 0.00 H new ATOM 0 HE2 PHE A 36 6.315 4.085 6.780 1.00 0.00 H new ATOM 0 HZ PHE A 36 4.359 4.792 8.131 1.00 0.00 H new ATOM 567 N VAL A 37 7.385 8.095 1.228 1.00 0.00 N ATOM 568 CA VAL A 37 7.858 8.141 -0.146 1.00 0.00 C ATOM 569 C VAL A 37 8.660 6.889 -0.432 1.00 0.00 C ATOM 570 O VAL A 37 9.705 6.653 0.166 1.00 0.00 O ATOM 571 CB VAL A 37 8.662 9.416 -0.451 1.00 0.00 C ATOM 572 CG1 VAL A 37 7.718 10.573 -0.714 1.00 0.00 C ATOM 573 CG2 VAL A 37 9.512 9.926 0.690 1.00 0.00 C ATOM 0 H VAL A 37 8.115 7.959 1.927 1.00 0.00 H new ATOM 0 HA VAL A 37 6.994 8.176 -0.809 1.00 0.00 H new ATOM 0 HB VAL A 37 9.291 9.123 -1.292 1.00 0.00 H new ATOM 0 HG11 VAL A 37 8.295 11.472 -0.929 1.00 0.00 H new ATOM 0 HG12 VAL A 37 7.082 10.337 -1.567 1.00 0.00 H new ATOM 0 HG13 VAL A 37 7.097 10.743 0.165 1.00 0.00 H new ATOM 0 HG21 VAL A 37 10.039 10.827 0.376 1.00 0.00 H new ATOM 0 HG22 VAL A 37 8.875 10.157 1.544 1.00 0.00 H new ATOM 0 HG23 VAL A 37 10.236 9.162 0.974 1.00 0.00 H new ATOM 583 N MET A 38 8.170 6.072 -1.358 1.00 0.00 N ATOM 584 CA MET A 38 8.825 4.822 -1.688 1.00 0.00 C ATOM 585 C MET A 38 9.526 5.022 -3.012 1.00 0.00 C ATOM 586 O MET A 38 8.948 5.591 -3.939 1.00 0.00 O ATOM 587 CB MET A 38 7.798 3.695 -1.791 1.00 0.00 C ATOM 588 CG MET A 38 7.225 3.478 -0.398 1.00 0.00 C ATOM 589 SD MET A 38 6.084 2.091 -0.196 1.00 0.00 S ATOM 590 CE MET A 38 7.188 0.956 0.679 1.00 0.00 C ATOM 0 H MET A 38 7.320 6.258 -1.891 1.00 0.00 H new ATOM 0 HA MET A 38 9.539 4.543 -0.913 1.00 0.00 H new ATOM 0 HB2 MET A 38 7.008 3.958 -2.495 1.00 0.00 H new ATOM 0 HB3 MET A 38 8.265 2.782 -2.161 1.00 0.00 H new ATOM 0 HG2 MET A 38 8.056 3.338 0.294 1.00 0.00 H new ATOM 0 HG3 MET A 38 6.709 4.390 -0.097 1.00 0.00 H new ATOM 0 HE1 MET A 38 6.724 -0.029 0.739 1.00 0.00 H new ATOM 0 HE2 MET A 38 8.133 0.880 0.141 1.00 0.00 H new ATOM 0 HE3 MET A 38 7.373 1.332 1.685 1.00 0.00 H new ATOM 600 N SER A 39 10.767 4.557 -3.107 1.00 0.00 N ATOM 601 CA SER A 39 11.537 4.697 -4.318 1.00 0.00 C ATOM 602 C SER A 39 11.896 3.306 -4.814 1.00 0.00 C ATOM 603 O SER A 39 12.306 2.438 -4.046 1.00 0.00 O ATOM 604 CB SER A 39 12.733 5.618 -4.086 1.00 0.00 C ATOM 605 OG SER A 39 13.761 4.965 -3.374 1.00 0.00 O ATOM 0 H SER A 39 11.255 4.079 -2.350 1.00 0.00 H new ATOM 0 HA SER A 39 10.962 5.182 -5.107 1.00 0.00 H new ATOM 0 HB2 SER A 39 13.117 5.965 -5.045 1.00 0.00 H new ATOM 0 HB3 SER A 39 12.411 6.501 -3.534 1.00 0.00 H new ATOM 0 HG SER A 39 14.512 5.582 -3.244 1.00 0.00 H new ATOM 611 N VAL A 40 11.736 3.100 -6.118 1.00 0.00 N ATOM 612 CA VAL A 40 11.897 1.792 -6.728 1.00 0.00 C ATOM 613 C VAL A 40 13.075 1.823 -7.692 1.00 0.00 C ATOM 614 O VAL A 40 13.215 2.764 -8.468 1.00 0.00 O ATOM 615 CB VAL A 40 10.583 1.390 -7.396 1.00 0.00 C ATOM 616 CG1 VAL A 40 10.251 2.275 -8.586 1.00 0.00 C ATOM 617 CG2 VAL A 40 10.653 -0.057 -7.863 1.00 0.00 C ATOM 0 H VAL A 40 11.491 3.838 -6.778 1.00 0.00 H new ATOM 0 HA VAL A 40 12.124 1.034 -5.979 1.00 0.00 H new ATOM 0 HB VAL A 40 9.797 1.510 -6.650 1.00 0.00 H new ATOM 0 HG11 VAL A 40 9.309 1.951 -9.028 1.00 0.00 H new ATOM 0 HG12 VAL A 40 10.160 3.310 -8.256 1.00 0.00 H new ATOM 0 HG13 VAL A 40 11.045 2.199 -9.329 1.00 0.00 H new ATOM 0 HG21 VAL A 40 9.711 -0.332 -8.337 1.00 0.00 H new ATOM 0 HG22 VAL A 40 11.467 -0.169 -8.580 1.00 0.00 H new ATOM 0 HG23 VAL A 40 10.832 -0.707 -7.007 1.00 0.00 H new ATOM 627 N GLU A 41 13.922 0.788 -7.637 1.00 0.00 N ATOM 628 CA GLU A 41 15.182 0.735 -8.363 1.00 0.00 C ATOM 629 C GLU A 41 15.207 -0.430 -9.342 1.00 0.00 C ATOM 630 O GLU A 41 14.960 -1.571 -8.960 1.00 0.00 O ATOM 631 CB GLU A 41 16.326 0.583 -7.355 1.00 0.00 C ATOM 632 CG GLU A 41 17.671 0.425 -8.064 1.00 0.00 C ATOM 633 CD GLU A 41 18.813 0.352 -7.052 1.00 0.00 C ATOM 634 OE1 GLU A 41 19.044 -0.751 -6.512 1.00 0.00 O1- ATOM 635 OE2 GLU A 41 19.447 1.407 -6.825 1.00 0.00 O ATOM 0 H GLU A 41 13.742 -0.045 -7.077 1.00 0.00 H new ATOM 0 HA GLU A 41 15.296 1.656 -8.934 1.00 0.00 H new ATOM 0 HB2 GLU A 41 16.357 1.455 -6.702 1.00 0.00 H new ATOM 0 HB3 GLU A 41 16.142 -0.284 -6.721 1.00 0.00 H new ATOM 0 HG2 GLU A 41 17.662 -0.478 -8.674 1.00 0.00 H new ATOM 0 HG3 GLU A 41 17.832 1.265 -8.740 1.00 0.00 H new ATOM 642 N VAL A 42 15.510 -0.121 -10.606 1.00 0.00 N ATOM 643 CA VAL A 42 15.668 -1.106 -11.667 1.00 0.00 C ATOM 644 C VAL A 42 16.920 -0.758 -12.470 1.00 0.00 C ATOM 645 O VAL A 42 17.063 0.378 -12.911 1.00 0.00 O ATOM 646 CB VAL A 42 14.468 -1.087 -12.621 1.00 0.00 C ATOM 647 CG1 VAL A 42 14.554 -2.294 -13.544 1.00 0.00 C ATOM 648 CG2 VAL A 42 13.116 -1.138 -11.916 1.00 0.00 C ATOM 0 H VAL A 42 15.654 0.839 -10.921 1.00 0.00 H new ATOM 0 HA VAL A 42 15.745 -2.095 -11.215 1.00 0.00 H new ATOM 0 HB VAL A 42 14.521 -0.141 -13.160 1.00 0.00 H new ATOM 0 HG11 VAL A 42 13.705 -2.291 -14.227 1.00 0.00 H new ATOM 0 HG12 VAL A 42 15.481 -2.249 -14.116 1.00 0.00 H new ATOM 0 HG13 VAL A 42 14.538 -3.208 -12.950 1.00 0.00 H new ATOM 0 HG21 VAL A 42 12.318 -1.121 -12.658 1.00 0.00 H new ATOM 0 HG22 VAL A 42 13.046 -2.054 -11.329 1.00 0.00 H new ATOM 0 HG23 VAL A 42 13.017 -0.276 -11.257 1.00 0.00 H new ATOM 658 N ASN A 43 17.824 -1.725 -12.663 1.00 0.00 N ATOM 659 CA ASN A 43 19.056 -1.563 -13.435 1.00 0.00 C ATOM 660 C ASN A 43 19.904 -0.336 -13.062 1.00 0.00 C ATOM 661 O ASN A 43 20.825 0.009 -13.800 1.00 0.00 O ATOM 662 CB ASN A 43 18.709 -1.572 -14.934 1.00 0.00 C ATOM 663 CG ASN A 43 18.276 -2.949 -15.421 1.00 0.00 C ATOM 664 OD1 ASN A 43 17.918 -3.823 -14.638 1.00 0.00 O ATOM 665 ND2 ASN A 43 18.308 -3.148 -16.735 1.00 0.00 N ATOM 0 H ASN A 43 17.715 -2.663 -12.277 1.00 0.00 H new ATOM 0 HA ASN A 43 19.696 -2.408 -13.182 1.00 0.00 H new ATOM 0 HB2 ASN A 43 17.910 -0.855 -15.124 1.00 0.00 H new ATOM 0 HB3 ASN A 43 19.576 -1.243 -15.507 1.00 0.00 H new ATOM 0 HD21 ASN A 43 18.029 -4.050 -17.121 1.00 0.00 H new ATOM 0 HD22 ASN A 43 18.611 -2.399 -17.357 1.00 0.00 H new ATOM 672 N GLY A 44 19.617 0.331 -11.939 1.00 0.00 N ATOM 673 CA GLY A 44 20.391 1.479 -11.476 1.00 0.00 C ATOM 674 C GLY A 44 19.626 2.789 -11.611 1.00 0.00 C ATOM 675 O GLY A 44 20.169 3.853 -11.316 1.00 0.00 O ATOM 0 H GLY A 44 18.839 0.086 -11.327 1.00 0.00 H new ATOM 0 HA2 GLY A 44 20.668 1.329 -10.433 1.00 0.00 H new ATOM 0 HA3 GLY A 44 21.318 1.542 -12.046 1.00 0.00 H new ATOM 679 N GLN A 45 18.372 2.715 -12.052 1.00 0.00 N ATOM 680 CA GLN A 45 17.499 3.862 -12.155 1.00 0.00 C ATOM 681 C GLN A 45 16.513 3.772 -11.010 1.00 0.00 C ATOM 682 O GLN A 45 15.931 2.716 -10.779 1.00 0.00 O ATOM 683 CB GLN A 45 16.757 3.804 -13.488 1.00 0.00 C ATOM 684 CG GLN A 45 17.635 4.367 -14.594 1.00 0.00 C ATOM 685 CD GLN A 45 17.033 4.159 -15.980 1.00 0.00 C ATOM 686 OE1 GLN A 45 15.822 4.024 -16.137 1.00 0.00 O ATOM 687 NE2 GLN A 45 17.884 4.132 -17.005 1.00 0.00 N ATOM 0 H GLN A 45 17.937 1.842 -12.349 1.00 0.00 H new ATOM 0 HA GLN A 45 18.058 4.796 -12.107 1.00 0.00 H new ATOM 0 HB2 GLN A 45 16.484 2.774 -13.717 1.00 0.00 H new ATOM 0 HB3 GLN A 45 15.830 4.373 -13.423 1.00 0.00 H new ATOM 0 HG2 GLN A 45 17.789 5.433 -14.424 1.00 0.00 H new ATOM 0 HG3 GLN A 45 18.615 3.893 -14.552 1.00 0.00 H new ATOM 0 HE21 GLN A 45 18.884 4.247 -16.841 1.00 0.00 H new ATOM 0 HE22 GLN A 45 17.535 3.996 -17.954 1.00 0.00 H new ATOM 696 N VAL A 46 16.331 4.885 -10.299 1.00 0.00 N ATOM 697 CA VAL A 46 15.491 4.905 -9.114 1.00 0.00 C ATOM 698 C VAL A 46 14.462 6.013 -9.259 1.00 0.00 C ATOM 699 O VAL A 46 14.794 7.125 -9.663 1.00 0.00 O ATOM 700 CB VAL A 46 16.347 5.096 -7.856 1.00 0.00 C ATOM 701 CG1 VAL A 46 15.490 4.918 -6.605 1.00 0.00 C ATOM 702 CG2 VAL A 46 17.500 4.096 -7.809 1.00 0.00 C ATOM 0 H VAL A 46 16.757 5.783 -10.528 1.00 0.00 H new ATOM 0 HA VAL A 46 14.971 3.953 -9.011 1.00 0.00 H new ATOM 0 HB VAL A 46 16.757 6.105 -7.890 1.00 0.00 H new ATOM 0 HG11 VAL A 46 16.108 5.056 -5.718 1.00 0.00 H new ATOM 0 HG12 VAL A 46 14.687 5.655 -6.606 1.00 0.00 H new ATOM 0 HG13 VAL A 46 15.062 3.916 -6.597 1.00 0.00 H new ATOM 0 HG21 VAL A 46 18.086 4.259 -6.905 1.00 0.00 H new ATOM 0 HG22 VAL A 46 17.102 3.081 -7.805 1.00 0.00 H new ATOM 0 HG23 VAL A 46 18.136 4.233 -8.684 1.00 0.00 H new ATOM 712 N PHE A 47 13.208 5.699 -8.925 1.00 0.00 N ATOM 713 CA PHE A 47 12.109 6.641 -9.050 1.00 0.00 C ATOM 714 C PHE A 47 11.291 6.642 -7.769 1.00 0.00 C ATOM 715 O PHE A 47 10.975 5.584 -7.229 1.00 0.00 O ATOM 716 CB PHE A 47 11.280 6.291 -10.282 1.00 0.00 C ATOM 717 CG PHE A 47 12.004 6.665 -11.553 1.00 0.00 C ATOM 718 CD1 PHE A 47 12.920 5.782 -12.146 1.00 0.00 C ATOM 719 CD2 PHE A 47 11.764 7.920 -12.135 1.00 0.00 C ATOM 720 CE1 PHE A 47 13.616 6.166 -13.298 1.00 0.00 C ATOM 721 CE2 PHE A 47 12.477 8.313 -13.275 1.00 0.00 C ATOM 722 CZ PHE A 47 13.413 7.439 -13.846 1.00 0.00 C ATOM 0 H PHE A 47 12.933 4.786 -8.562 1.00 0.00 H new ATOM 0 HA PHE A 47 12.485 7.655 -9.190 1.00 0.00 H new ATOM 0 HB2 PHE A 47 11.062 5.223 -10.285 1.00 0.00 H new ATOM 0 HB3 PHE A 47 10.323 6.811 -10.239 1.00 0.00 H new ATOM 0 HD1 PHE A 47 13.088 4.807 -11.713 1.00 0.00 H new ATOM 0 HD2 PHE A 47 11.029 8.583 -11.703 1.00 0.00 H new ATOM 0 HE1 PHE A 47 14.309 5.481 -13.764 1.00 0.00 H new ATOM 0 HE2 PHE A 47 12.306 9.286 -13.712 1.00 0.00 H new ATOM 0 HZ PHE A 47 13.980 7.749 -14.712 1.00 0.00 H new ATOM 732 N GLU A 48 10.956 7.842 -7.296 1.00 0.00 N ATOM 733 CA GLU A 48 10.381 8.062 -5.980 1.00 0.00 C ATOM 734 C GLU A 48 8.935 8.534 -6.107 1.00 0.00 C ATOM 735 O GLU A 48 8.630 9.398 -6.933 1.00 0.00 O ATOM 736 CB GLU A 48 11.239 9.099 -5.252 1.00 0.00 C ATOM 737 CG GLU A 48 10.910 9.136 -3.764 1.00 0.00 C ATOM 738 CD GLU A 48 11.556 10.351 -3.100 1.00 0.00 C ATOM 739 OE1 GLU A 48 12.795 10.322 -2.930 1.00 0.00 O1- ATOM 740 OE2 GLU A 48 10.806 11.295 -2.767 1.00 0.00 O ATOM 0 H GLU A 48 11.081 8.701 -7.831 1.00 0.00 H new ATOM 0 HA GLU A 48 10.371 7.133 -5.409 1.00 0.00 H new ATOM 0 HB2 GLU A 48 12.294 8.863 -5.389 1.00 0.00 H new ATOM 0 HB3 GLU A 48 11.074 10.084 -5.689 1.00 0.00 H new ATOM 0 HG2 GLU A 48 9.829 9.171 -3.626 1.00 0.00 H new ATOM 0 HG3 GLU A 48 11.263 8.223 -3.285 1.00 0.00 H new ATOM 747 N GLY A 49 8.043 7.966 -5.292 1.00 0.00 N ATOM 748 CA GLY A 49 6.629 8.311 -5.313 1.00 0.00 C ATOM 749 C GLY A 49 6.145 8.608 -3.901 1.00 0.00 C ATOM 750 O GLY A 49 6.465 7.868 -2.972 1.00 0.00 O ATOM 0 H GLY A 49 8.285 7.255 -4.602 1.00 0.00 H new ATOM 0 HA2 GLY A 49 6.467 9.179 -5.952 1.00 0.00 H new ATOM 0 HA3 GLY A 49 6.052 7.490 -5.739 1.00 0.00 H new ATOM 754 N SER A 50 5.372 9.691 -3.747 1.00 0.00 N ATOM 755 CA SER A 50 4.903 10.156 -2.450 1.00 0.00 C ATOM 756 C SER A 50 3.435 9.818 -2.269 1.00 0.00 C ATOM 757 O SER A 50 2.586 10.238 -3.055 1.00 0.00 O ATOM 758 CB SER A 50 5.126 11.670 -2.313 1.00 0.00 C ATOM 759 OG SER A 50 4.392 12.376 -3.294 1.00 0.00 O ATOM 0 H SER A 50 5.057 10.267 -4.527 1.00 0.00 H new ATOM 0 HA SER A 50 5.474 9.650 -1.671 1.00 0.00 H new ATOM 0 HB2 SER A 50 4.823 11.998 -1.319 1.00 0.00 H new ATOM 0 HB3 SER A 50 6.187 11.896 -2.413 1.00 0.00 H new ATOM 0 HG SER A 50 3.560 11.896 -3.488 1.00 0.00 H new ATOM 765 N GLY A 51 3.145 9.051 -1.218 1.00 0.00 N ATOM 766 CA GLY A 51 1.804 8.593 -0.933 1.00 0.00 C ATOM 767 C GLY A 51 1.454 8.736 0.545 1.00 0.00 C ATOM 768 O GLY A 51 2.333 8.739 1.412 1.00 0.00 O ATOM 0 H GLY A 51 3.842 8.734 -0.544 1.00 0.00 H new ATOM 0 HA2 GLY A 51 1.092 9.162 -1.531 1.00 0.00 H new ATOM 0 HA3 GLY A 51 1.707 7.549 -1.229 1.00 0.00 H new ATOM 772 N PRO A 52 0.153 8.852 0.829 1.00 0.00 N ATOM 773 CA PRO A 52 -0.397 8.780 2.164 1.00 0.00 C ATOM 774 C PRO A 52 -0.391 7.305 2.553 1.00 0.00 C ATOM 775 O PRO A 52 -0.587 6.445 1.697 1.00 0.00 O ATOM 776 CB PRO A 52 -1.821 9.316 2.045 1.00 0.00 C ATOM 777 CG PRO A 52 -2.214 8.837 0.653 1.00 0.00 C ATOM 778 CD PRO A 52 -0.918 9.038 -0.135 1.00 0.00 C ATOM 0 HA PRO A 52 0.154 9.348 2.913 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -2.476 8.913 2.817 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -1.858 10.402 2.130 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -2.531 7.794 0.656 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -3.037 9.420 0.239 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -0.840 8.321 -0.952 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -0.878 10.033 -0.579 1.00 0.00 H new ATOM 786 N THR A 53 -0.171 7.027 3.836 1.00 0.00 N ATOM 787 CA THR A 53 -0.186 5.685 4.409 1.00 0.00 C ATOM 788 C THR A 53 0.944 4.801 3.863 1.00 0.00 C ATOM 789 O THR A 53 1.914 4.575 4.584 1.00 0.00 O ATOM 790 CB THR A 53 -1.585 5.051 4.298 1.00 0.00 C ATOM 791 OG1 THR A 53 -1.870 4.551 3.013 1.00 0.00 O ATOM 792 CG2 THR A 53 -2.662 6.063 4.677 1.00 0.00 C ATOM 0 H THR A 53 0.029 7.752 4.525 1.00 0.00 H new ATOM 0 HA THR A 53 0.025 5.773 5.475 1.00 0.00 H new ATOM 0 HB THR A 53 -1.585 4.209 4.990 1.00 0.00 H new ATOM 0 HG1 THR A 53 -1.744 5.262 2.350 1.00 0.00 H new ATOM 0 HG21 THR A 53 -3.644 5.598 4.593 1.00 0.00 H new ATOM 0 HG22 THR A 53 -2.504 6.395 5.703 1.00 0.00 H new ATOM 0 HG23 THR A 53 -2.608 6.920 4.006 1.00 0.00 H new ATOM 800 N LYS A 54 0.850 4.299 2.626 1.00 0.00 N ATOM 801 CA LYS A 54 1.925 3.502 2.032 1.00 0.00 C ATOM 802 C LYS A 54 1.596 3.015 0.616 1.00 0.00 C ATOM 803 O LYS A 54 2.492 2.885 -0.215 1.00 0.00 O ATOM 804 CB LYS A 54 2.181 2.265 2.911 1.00 0.00 C ATOM 805 CG LYS A 54 3.675 2.099 3.203 1.00 0.00 C ATOM 806 CD LYS A 54 3.926 1.021 4.263 1.00 0.00 C ATOM 807 CE LYS A 54 3.962 1.594 5.683 1.00 0.00 C ATOM 808 NZ LYS A 54 2.695 2.253 6.052 1.00 0.00 N1+ ATOM 0 H LYS A 54 0.041 4.431 2.019 1.00 0.00 H new ATOM 0 HA LYS A 54 2.801 4.148 1.972 1.00 0.00 H new ATOM 0 HB2 LYS A 54 1.632 2.360 3.848 1.00 0.00 H new ATOM 0 HB3 LYS A 54 1.804 1.374 2.410 1.00 0.00 H new ATOM 0 HG2 LYS A 54 4.199 1.836 2.284 1.00 0.00 H new ATOM 0 HG3 LYS A 54 4.087 3.049 3.544 1.00 0.00 H new ATOM 0 HD2 LYS A 54 3.144 0.264 4.199 1.00 0.00 H new ATOM 0 HD3 LYS A 54 4.871 0.521 4.052 1.00 0.00 H new ATOM 0 HE2 LYS A 54 4.172 0.792 6.391 1.00 0.00 H new ATOM 0 HE3 LYS A 54 4.779 2.311 5.763 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 2.702 2.474 7.068 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 2.589 3.132 5.507 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 1.899 1.618 5.841 1.00 0.00 H new ATOM 822 N LYS A 55 0.316 2.749 0.345 1.00 0.00 N ATOM 823 CA LYS A 55 -0.146 2.097 -0.875 1.00 0.00 C ATOM 824 C LYS A 55 0.306 2.824 -2.137 1.00 0.00 C ATOM 825 O LYS A 55 1.126 2.330 -2.910 1.00 0.00 O ATOM 826 CB LYS A 55 -1.667 1.989 -0.810 1.00 0.00 C ATOM 827 CG LYS A 55 -2.166 1.233 -2.037 1.00 0.00 C ATOM 828 CD LYS A 55 -3.656 0.936 -1.941 1.00 0.00 C ATOM 829 CE LYS A 55 -4.008 0.210 -0.643 1.00 0.00 C ATOM 830 NZ LYS A 55 -3.382 -1.123 -0.582 1.00 0.00 N1+ ATOM 0 H LYS A 55 -0.442 2.988 0.984 1.00 0.00 H new ATOM 0 HA LYS A 55 0.300 1.104 -0.935 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -1.969 1.470 0.100 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -2.113 2.983 -0.773 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -1.968 1.821 -2.933 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -1.614 0.299 -2.140 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -4.217 1.869 -1.999 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -3.961 0.327 -2.792 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -3.680 0.806 0.209 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -5.090 0.109 -0.564 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -3.682 -1.608 0.288 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -3.674 -1.682 -1.409 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -2.347 -1.021 -0.582 1.00 0.00 H new ATOM 844 N LYS A 56 -0.260 4.015 -2.313 1.00 0.00 N ATOM 845 CA LYS A 56 -0.075 4.886 -3.463 1.00 0.00 C ATOM 846 C LYS A 56 1.400 5.196 -3.711 1.00 0.00 C ATOM 847 O LYS A 56 1.812 5.377 -4.854 1.00 0.00 O ATOM 848 CB LYS A 56 -0.907 6.138 -3.167 1.00 0.00 C ATOM 849 CG LYS A 56 -1.429 6.890 -4.402 1.00 0.00 C ATOM 850 CD LYS A 56 -0.371 7.556 -5.284 1.00 0.00 C ATOM 851 CE LYS A 56 0.478 8.536 -4.477 1.00 0.00 C ATOM 852 NZ LYS A 56 1.349 9.337 -5.359 1.00 0.00 N1+ ATOM 0 H LYS A 56 -0.892 4.416 -1.620 1.00 0.00 H new ATOM 0 HA LYS A 56 -0.407 4.412 -4.387 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -1.759 5.850 -2.551 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -0.302 6.824 -2.574 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -1.995 6.189 -5.016 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -2.127 7.657 -4.067 1.00 0.00 H new ATOM 0 HD2 LYS A 56 0.270 6.794 -5.727 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -0.857 8.082 -6.106 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -0.171 9.198 -3.904 1.00 0.00 H new ATOM 0 HE3 LYS A 56 1.088 7.988 -3.759 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 1.986 9.921 -4.780 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 1.912 8.702 -5.961 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 0.764 9.953 -5.958 1.00 0.00 H new ATOM 866 N ALA A 57 2.207 5.258 -2.648 1.00 0.00 N ATOM 867 CA ALA A 57 3.628 5.534 -2.773 1.00 0.00 C ATOM 868 C ALA A 57 4.326 4.543 -3.708 1.00 0.00 C ATOM 869 O ALA A 57 4.757 4.921 -4.796 1.00 0.00 O ATOM 870 CB ALA A 57 4.268 5.535 -1.381 1.00 0.00 C ATOM 0 H ALA A 57 1.891 5.119 -1.688 1.00 0.00 H new ATOM 0 HA ALA A 57 3.751 6.518 -3.225 1.00 0.00 H new ATOM 0 HB1 ALA A 57 5.334 5.742 -1.471 1.00 0.00 H new ATOM 0 HB2 ALA A 57 3.800 6.304 -0.766 1.00 0.00 H new ATOM 0 HB3 ALA A 57 4.126 4.560 -0.914 1.00 0.00 H new ATOM 876 N LYS A 58 4.428 3.273 -3.288 1.00 0.00 N ATOM 877 CA LYS A 58 5.109 2.243 -4.069 1.00 0.00 C ATOM 878 C LYS A 58 4.493 2.142 -5.467 1.00 0.00 C ATOM 879 O LYS A 58 5.197 1.930 -6.454 1.00 0.00 O ATOM 880 CB LYS A 58 5.078 0.897 -3.322 1.00 0.00 C ATOM 881 CG LYS A 58 3.935 -0.015 -3.760 1.00 0.00 C ATOM 882 CD LYS A 58 3.760 -1.167 -2.771 1.00 0.00 C ATOM 883 CE LYS A 58 2.763 -2.194 -3.318 1.00 0.00 C ATOM 884 NZ LYS A 58 1.401 -1.636 -3.401 1.00 0.00 N1+ ATOM 0 H LYS A 58 4.043 2.938 -2.405 1.00 0.00 H new ATOM 0 HA LYS A 58 6.156 2.520 -4.195 1.00 0.00 H new ATOM 0 HB2 LYS A 58 6.025 0.381 -3.480 1.00 0.00 H new ATOM 0 HB3 LYS A 58 4.992 1.086 -2.252 1.00 0.00 H new ATOM 0 HG2 LYS A 58 3.010 0.558 -3.827 1.00 0.00 H new ATOM 0 HG3 LYS A 58 4.138 -0.410 -4.755 1.00 0.00 H new ATOM 0 HD2 LYS A 58 4.722 -1.646 -2.587 1.00 0.00 H new ATOM 0 HD3 LYS A 58 3.408 -0.783 -1.814 1.00 0.00 H new ATOM 0 HE2 LYS A 58 3.083 -2.522 -4.307 1.00 0.00 H new ATOM 0 HE3 LYS A 58 2.758 -3.075 -2.676 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 0.740 -2.377 -3.710 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 1.113 -1.284 -2.466 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 1.388 -0.853 -4.085 1.00 0.00 H new ATOM 898 N LEU A 59 3.167 2.302 -5.536 1.00 0.00 N ATOM 899 CA LEU A 59 2.392 2.259 -6.765 1.00 0.00 C ATOM 900 C LEU A 59 2.918 3.265 -7.783 1.00 0.00 C ATOM 901 O LEU A 59 3.393 2.901 -8.856 1.00 0.00 O ATOM 902 CB LEU A 59 0.923 2.515 -6.396 1.00 0.00 C ATOM 903 CG LEU A 59 -0.066 2.467 -7.561 1.00 0.00 C ATOM 904 CD1 LEU A 59 -0.063 3.730 -8.418 1.00 0.00 C ATOM 905 CD2 LEU A 59 0.254 1.293 -8.467 1.00 0.00 C ATOM 0 H LEU A 59 2.593 2.470 -4.709 1.00 0.00 H new ATOM 0 HA LEU A 59 2.481 1.283 -7.242 1.00 0.00 H new ATOM 0 HB2 LEU A 59 0.619 1.777 -5.654 1.00 0.00 H new ATOM 0 HB3 LEU A 59 0.851 3.493 -5.921 1.00 0.00 H new ATOM 0 HG LEU A 59 -1.052 2.370 -7.106 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -0.789 3.624 -9.225 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -0.329 4.589 -7.801 1.00 0.00 H new ATOM 0 HD13 LEU A 59 0.930 3.880 -8.841 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -0.456 1.267 -9.294 1.00 0.00 H new ATOM 0 HD22 LEU A 59 1.265 1.402 -8.860 1.00 0.00 H new ATOM 0 HD23 LEU A 59 0.183 0.365 -7.899 1.00 0.00 H new ATOM 917 N HIS A 60 2.830 4.549 -7.432 1.00 0.00 N ATOM 918 CA HIS A 60 3.294 5.630 -8.272 1.00 0.00 C ATOM 919 C HIS A 60 4.763 5.447 -8.648 1.00 0.00 C ATOM 920 O HIS A 60 5.141 5.705 -9.787 1.00 0.00 O ATOM 921 CB HIS A 60 3.070 6.947 -7.524 1.00 0.00 C ATOM 922 CG HIS A 60 3.153 8.173 -8.393 1.00 0.00 C ATOM 923 ND1 HIS A 60 3.344 9.479 -7.924 1.00 0.00 N ATOM 924 CD2 HIS A 60 3.046 8.197 -9.755 1.00 0.00 C ATOM 925 CE1 HIS A 60 3.334 10.257 -9.018 1.00 0.00 C ATOM 926 NE2 HIS A 60 3.160 9.514 -10.126 1.00 0.00 N ATOM 0 H HIS A 60 2.430 4.860 -6.547 1.00 0.00 H new ATOM 0 HA HIS A 60 2.733 5.638 -9.206 1.00 0.00 H new ATOM 0 HB2 HIS A 60 2.090 6.919 -7.048 1.00 0.00 H new ATOM 0 HB3 HIS A 60 3.809 7.030 -6.727 1.00 0.00 H new ATOM 0 HD2 HIS A 60 2.901 7.350 -10.409 1.00 0.00 H new ATOM 0 HE1 HIS A 60 3.450 11.331 -9.010 1.00 0.00 H new ATOM 0 HE2 HIS A 60 3.120 9.869 -11.081 1.00 0.00 H new ATOM 934 N ALA A 61 5.586 4.998 -7.696 1.00 0.00 N ATOM 935 CA ALA A 61 6.985 4.707 -7.972 1.00 0.00 C ATOM 936 C ALA A 61 7.105 3.701 -9.119 1.00 0.00 C ATOM 937 O ALA A 61 7.864 3.929 -10.063 1.00 0.00 O ATOM 938 CB ALA A 61 7.659 4.204 -6.694 1.00 0.00 C ATOM 0 H ALA A 61 5.303 4.830 -6.731 1.00 0.00 H new ATOM 0 HA ALA A 61 7.496 5.616 -8.290 1.00 0.00 H new ATOM 0 HB1 ALA A 61 8.707 3.985 -6.897 1.00 0.00 H new ATOM 0 HB2 ALA A 61 7.592 4.970 -5.921 1.00 0.00 H new ATOM 0 HB3 ALA A 61 7.159 3.298 -6.351 1.00 0.00 H new ATOM 944 N ALA A 62 6.360 2.592 -9.042 1.00 0.00 N ATOM 945 CA ALA A 62 6.340 1.568 -10.077 1.00 0.00 C ATOM 946 C ALA A 62 5.980 2.153 -11.438 1.00 0.00 C ATOM 947 O ALA A 62 6.639 1.873 -12.435 1.00 0.00 O ATOM 948 CB ALA A 62 5.340 0.477 -9.695 1.00 0.00 C ATOM 0 H ALA A 62 5.751 2.384 -8.250 1.00 0.00 H new ATOM 0 HA ALA A 62 7.340 1.142 -10.155 1.00 0.00 H new ATOM 0 HB1 ALA A 62 5.325 -0.290 -10.470 1.00 0.00 H new ATOM 0 HB2 ALA A 62 5.635 0.029 -8.746 1.00 0.00 H new ATOM 0 HB3 ALA A 62 4.346 0.913 -9.596 1.00 0.00 H new ATOM 954 N GLU A 63 4.923 2.969 -11.472 1.00 0.00 N ATOM 955 CA GLU A 63 4.475 3.631 -12.691 1.00 0.00 C ATOM 956 C GLU A 63 5.605 4.436 -13.332 1.00 0.00 C ATOM 957 O GLU A 63 5.949 4.227 -14.495 1.00 0.00 O ATOM 958 CB GLU A 63 3.302 4.552 -12.345 1.00 0.00 C ATOM 959 CG GLU A 63 2.064 3.757 -11.939 1.00 0.00 C ATOM 960 CD GLU A 63 1.210 3.432 -13.167 1.00 0.00 C ATOM 961 OE1 GLU A 63 1.735 2.757 -14.080 1.00 0.00 O1- ATOM 962 OE2 GLU A 63 0.035 3.862 -13.183 1.00 0.00 O ATOM 0 H GLU A 63 4.356 3.187 -10.652 1.00 0.00 H new ATOM 0 HA GLU A 63 4.161 2.876 -13.411 1.00 0.00 H new ATOM 0 HB2 GLU A 63 3.590 5.219 -11.532 1.00 0.00 H new ATOM 0 HB3 GLU A 63 3.066 5.180 -13.204 1.00 0.00 H new ATOM 0 HG2 GLU A 63 2.364 2.834 -11.442 1.00 0.00 H new ATOM 0 HG3 GLU A 63 1.476 4.329 -11.221 1.00 0.00 H new ATOM 969 N LYS A 64 6.184 5.362 -12.561 1.00 0.00 N ATOM 970 CA LYS A 64 7.269 6.199 -13.061 1.00 0.00 C ATOM 971 C LYS A 64 8.405 5.339 -13.598 1.00 0.00 C ATOM 972 O LYS A 64 8.821 5.493 -14.744 1.00 0.00 O ATOM 973 CB LYS A 64 7.821 7.092 -11.948 1.00 0.00 C ATOM 974 CG LYS A 64 6.828 8.156 -11.488 1.00 0.00 C ATOM 975 CD LYS A 64 7.487 8.984 -10.388 1.00 0.00 C ATOM 976 CE LYS A 64 6.511 10.033 -9.859 1.00 0.00 C ATOM 977 NZ LYS A 64 7.166 10.909 -8.870 1.00 0.00 N1+ ATOM 0 H LYS A 64 5.918 5.547 -11.594 1.00 0.00 H new ATOM 0 HA LYS A 64 6.864 6.818 -13.861 1.00 0.00 H new ATOM 0 HB2 LYS A 64 8.100 6.471 -11.097 1.00 0.00 H new ATOM 0 HB3 LYS A 64 8.731 7.579 -12.299 1.00 0.00 H new ATOM 0 HG2 LYS A 64 6.542 8.794 -12.324 1.00 0.00 H new ATOM 0 HG3 LYS A 64 5.916 7.689 -11.117 1.00 0.00 H new ATOM 0 HD2 LYS A 64 7.807 8.332 -9.575 1.00 0.00 H new ATOM 0 HD3 LYS A 64 8.381 9.472 -10.776 1.00 0.00 H new ATOM 0 HE2 LYS A 64 6.131 10.632 -10.686 1.00 0.00 H new ATOM 0 HE3 LYS A 64 5.653 9.540 -9.402 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 6.446 11.476 -8.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 7.681 10.328 -8.179 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 7.833 11.542 -9.355 1.00 0.00 H new ATOM 991 N ALA A 65 8.904 4.433 -12.753 1.00 0.00 N ATOM 992 CA ALA A 65 10.001 3.557 -13.109 1.00 0.00 C ATOM 993 C ALA A 65 9.695 2.767 -14.378 1.00 0.00 C ATOM 994 O ALA A 65 10.584 2.591 -15.201 1.00 0.00 O ATOM 995 CB ALA A 65 10.325 2.649 -11.929 1.00 0.00 C ATOM 0 H ALA A 65 8.553 4.293 -11.806 1.00 0.00 H new ATOM 0 HA ALA A 65 10.882 4.159 -13.332 1.00 0.00 H new ATOM 0 HB1 ALA A 65 11.150 1.988 -12.194 1.00 0.00 H new ATOM 0 HB2 ALA A 65 10.608 3.257 -11.069 1.00 0.00 H new ATOM 0 HB3 ALA A 65 9.448 2.052 -11.678 1.00 0.00 H new ATOM 1001 N LEU A 66 8.456 2.290 -14.544 1.00 0.00 N ATOM 1002 CA LEU A 66 8.042 1.632 -15.775 1.00 0.00 C ATOM 1003 C LEU A 66 8.298 2.547 -16.971 1.00 0.00 C ATOM 1004 O LEU A 66 8.946 2.121 -17.931 1.00 0.00 O ATOM 1005 CB LEU A 66 6.565 1.249 -15.658 1.00 0.00 C ATOM 1006 CG LEU A 66 5.881 1.038 -17.016 1.00 0.00 C ATOM 1007 CD1 LEU A 66 6.433 -0.178 -17.753 1.00 0.00 C ATOM 1008 CD2 LEU A 66 4.385 0.845 -16.777 1.00 0.00 C ATOM 0 H LEU A 66 7.725 2.351 -13.835 1.00 0.00 H new ATOM 0 HA LEU A 66 8.624 0.724 -15.933 1.00 0.00 H new ATOM 0 HB2 LEU A 66 6.480 0.335 -15.071 1.00 0.00 H new ATOM 0 HB3 LEU A 66 6.037 2.030 -15.111 1.00 0.00 H new ATOM 0 HG LEU A 66 6.073 1.913 -17.637 1.00 0.00 H new ATOM 0 HD11 LEU A 66 5.920 -0.288 -18.708 1.00 0.00 H new ATOM 0 HD12 LEU A 66 7.500 -0.044 -17.928 1.00 0.00 H new ATOM 0 HD13 LEU A 66 6.274 -1.072 -17.150 1.00 0.00 H new ATOM 0 HD21 LEU A 66 3.881 0.693 -17.731 1.00 0.00 H new ATOM 0 HD22 LEU A 66 4.228 -0.026 -16.141 1.00 0.00 H new ATOM 0 HD23 LEU A 66 3.978 1.730 -16.288 1.00 0.00 H new ATOM 1020 N ARG A 67 7.792 3.791 -16.923 1.00 0.00 N ATOM 1021 CA ARG A 67 7.923 4.703 -18.048 1.00 0.00 C ATOM 1022 C ARG A 67 9.389 4.844 -18.417 1.00 0.00 C ATOM 1023 O ARG A 67 9.770 4.674 -19.572 1.00 0.00 O ATOM 1024 CB ARG A 67 7.355 6.084 -17.713 1.00 0.00 C ATOM 1025 CG ARG A 67 5.910 6.096 -17.224 1.00 0.00 C ATOM 1026 CD ARG A 67 5.006 5.213 -18.069 1.00 0.00 C ATOM 1027 NE ARG A 67 4.932 5.685 -19.456 1.00 0.00 N ATOM 1028 CZ ARG A 67 4.335 5.011 -20.448 1.00 0.00 C ATOM 1029 NH1 ARG A 67 3.747 3.839 -20.221 1.00 0.00 N1+ ATOM 1030 NH2 ARG A 67 4.326 5.510 -21.683 1.00 0.00 N ATOM 0 H ARG A 67 7.294 4.176 -16.120 1.00 0.00 H new ATOM 0 HA ARG A 67 7.359 4.292 -18.885 1.00 0.00 H new ATOM 0 HB2 ARG A 67 7.983 6.541 -16.948 1.00 0.00 H new ATOM 0 HB3 ARG A 67 7.426 6.712 -18.601 1.00 0.00 H new ATOM 0 HG2 ARG A 67 5.877 5.759 -16.188 1.00 0.00 H new ATOM 0 HG3 ARG A 67 5.532 7.118 -17.239 1.00 0.00 H new ATOM 0 HD2 ARG A 67 5.378 4.189 -18.052 1.00 0.00 H new ATOM 0 HD3 ARG A 67 4.006 5.196 -17.636 1.00 0.00 H new ATOM 0 HE ARG A 67 5.362 6.583 -19.679 1.00 0.00 H new ATOM 0 HH11 ARG A 67 3.747 3.442 -19.281 1.00 0.00 H new ATOM 0 HH12 ARG A 67 3.297 3.338 -20.987 1.00 0.00 H new ATOM 0 HH21 ARG A 67 4.774 6.406 -21.874 1.00 0.00 H new ATOM 0 HH22 ARG A 67 3.871 4.996 -22.437 1.00 0.00 H new ATOM 1044 N SER A 68 10.207 5.156 -17.412 1.00 0.00 N ATOM 1045 CA SER A 68 11.640 5.304 -17.561 1.00 0.00 C ATOM 1046 C SER A 68 12.318 4.045 -18.107 1.00 0.00 C ATOM 1047 O SER A 68 12.899 4.050 -19.193 1.00 0.00 O ATOM 1048 CB SER A 68 12.222 5.715 -16.216 1.00 0.00 C ATOM 1049 OG SER A 68 11.539 6.875 -15.792 1.00 0.00 O ATOM 0 H SER A 68 9.879 5.314 -16.459 1.00 0.00 H new ATOM 0 HA SER A 68 11.834 6.077 -18.305 1.00 0.00 H new ATOM 0 HB2 SER A 68 12.104 4.913 -15.487 1.00 0.00 H new ATOM 0 HB3 SER A 68 13.291 5.911 -16.305 1.00 0.00 H new ATOM 0 HG SER A 68 11.824 7.109 -14.884 1.00 0.00 H new ATOM 1055 N PHE A 69 12.243 2.965 -17.332 1.00 0.00 N ATOM 1056 CA PHE A 69 12.900 1.688 -17.569 1.00 0.00 C ATOM 1057 C PHE A 69 12.593 1.059 -18.921 1.00 0.00 C ATOM 1058 O PHE A 69 13.467 0.389 -19.467 1.00 0.00 O ATOM 1059 CB PHE A 69 12.490 0.730 -16.456 1.00 0.00 C ATOM 1060 CG PHE A 69 13.071 -0.661 -16.530 1.00 0.00 C ATOM 1061 CD1 PHE A 69 14.417 -0.882 -16.860 1.00 0.00 C ATOM 1062 CD2 PHE A 69 12.233 -1.752 -16.254 1.00 0.00 C ATOM 1063 CE1 PHE A 69 14.933 -2.182 -16.825 1.00 0.00 C ATOM 1064 CE2 PHE A 69 12.744 -3.056 -16.266 1.00 0.00 C ATOM 1065 CZ PHE A 69 14.097 -3.270 -16.542 1.00 0.00 C ATOM 0 H PHE A 69 11.690 2.961 -16.475 1.00 0.00 H new ATOM 0 HA PHE A 69 13.973 1.879 -17.575 1.00 0.00 H new ATOM 0 HB2 PHE A 69 12.776 1.171 -15.501 1.00 0.00 H new ATOM 0 HB3 PHE A 69 11.403 0.648 -16.457 1.00 0.00 H new ATOM 0 HD1 PHE A 69 15.051 -0.053 -17.139 1.00 0.00 H new ATOM 0 HD2 PHE A 69 11.189 -1.586 -16.031 1.00 0.00 H new ATOM 0 HE1 PHE A 69 15.983 -2.348 -17.017 1.00 0.00 H new ATOM 0 HE2 PHE A 69 12.094 -3.894 -16.062 1.00 0.00 H new ATOM 0 HZ PHE A 69 14.498 -4.273 -16.537 1.00 0.00 H new ATOM 1075 N VAL A 70 11.392 1.248 -19.480 1.00 0.00 N ATOM 1076 CA VAL A 70 11.098 0.676 -20.795 1.00 0.00 C ATOM 1077 C VAL A 70 12.115 1.119 -21.854 1.00 0.00 C ATOM 1078 O VAL A 70 12.238 0.477 -22.895 1.00 0.00 O ATOM 1079 CB VAL A 70 9.653 0.978 -21.212 1.00 0.00 C ATOM 1080 CG1 VAL A 70 9.531 2.347 -21.873 1.00 0.00 C ATOM 1081 CG2 VAL A 70 9.153 -0.079 -22.196 1.00 0.00 C ATOM 0 H VAL A 70 10.630 1.777 -19.056 1.00 0.00 H new ATOM 0 HA VAL A 70 11.194 -0.407 -20.716 1.00 0.00 H new ATOM 0 HB VAL A 70 9.050 0.968 -20.304 1.00 0.00 H new ATOM 0 HG11 VAL A 70 8.493 2.524 -22.154 1.00 0.00 H new ATOM 0 HG12 VAL A 70 9.854 3.119 -21.174 1.00 0.00 H new ATOM 0 HG13 VAL A 70 10.158 2.378 -22.764 1.00 0.00 H new ATOM 0 HG21 VAL A 70 8.126 0.148 -22.483 1.00 0.00 H new ATOM 0 HG22 VAL A 70 9.786 -0.079 -23.083 1.00 0.00 H new ATOM 0 HG23 VAL A 70 9.189 -1.061 -21.724 1.00 0.00 H new ATOM 1091 N GLN A 71 12.843 2.214 -21.590 1.00 0.00 N ATOM 1092 CA GLN A 71 13.857 2.721 -22.502 1.00 0.00 C ATOM 1093 C GLN A 71 15.202 2.024 -22.281 1.00 0.00 C ATOM 1094 O GLN A 71 16.067 2.073 -23.150 1.00 0.00 O ATOM 1095 CB GLN A 71 13.986 4.235 -22.300 1.00 0.00 C ATOM 1096 CG GLN A 71 14.850 4.876 -23.391 1.00 0.00 C ATOM 1097 CD GLN A 71 14.914 6.390 -23.250 1.00 0.00 C ATOM 1098 OE1 GLN A 71 14.428 6.961 -22.277 1.00 0.00 O ATOM 1099 NE2 GLN A 71 15.519 7.056 -24.232 1.00 0.00 N ATOM 0 H GLN A 71 12.739 2.766 -20.738 1.00 0.00 H new ATOM 0 HA GLN A 71 13.555 2.512 -23.528 1.00 0.00 H new ATOM 0 HB2 GLN A 71 12.995 4.689 -22.305 1.00 0.00 H new ATOM 0 HB3 GLN A 71 14.424 4.437 -21.322 1.00 0.00 H new ATOM 0 HG2 GLN A 71 15.858 4.464 -23.344 1.00 0.00 H new ATOM 0 HG3 GLN A 71 14.447 4.620 -24.371 1.00 0.00 H new ATOM 0 HE21 GLN A 71 15.912 6.549 -25.025 1.00 0.00 H new ATOM 0 HE22 GLN A 71 15.590 8.073 -24.191 1.00 0.00 H new ATOM 1108 N PHE A 72 15.386 1.373 -21.125 1.00 0.00 N ATOM 1109 CA PHE A 72 16.610 0.645 -20.819 1.00 0.00 C ATOM 1110 C PHE A 72 16.329 -0.616 -19.995 1.00 0.00 C ATOM 1111 O PHE A 72 16.814 -0.743 -18.869 1.00 0.00 O ATOM 1112 CB PHE A 72 17.565 1.560 -20.053 1.00 0.00 C ATOM 1113 CG PHE A 72 17.887 2.866 -20.745 1.00 0.00 C ATOM 1114 CD1 PHE A 72 18.912 2.923 -21.702 1.00 0.00 C ATOM 1115 CD2 PHE A 72 17.164 4.026 -20.431 1.00 0.00 C ATOM 1116 CE1 PHE A 72 19.212 4.136 -22.338 1.00 0.00 C ATOM 1117 CE2 PHE A 72 17.465 5.241 -21.062 1.00 0.00 C ATOM 1118 CZ PHE A 72 18.490 5.294 -22.018 1.00 0.00 C ATOM 0 H PHE A 72 14.688 1.340 -20.382 1.00 0.00 H new ATOM 0 HA PHE A 72 17.063 0.332 -21.760 1.00 0.00 H new ATOM 0 HB2 PHE A 72 17.131 1.780 -19.078 1.00 0.00 H new ATOM 0 HB3 PHE A 72 18.496 1.021 -19.874 1.00 0.00 H new ATOM 0 HD1 PHE A 72 19.470 2.032 -21.949 1.00 0.00 H new ATOM 0 HD2 PHE A 72 16.371 3.983 -19.699 1.00 0.00 H new ATOM 0 HE1 PHE A 72 20.000 4.178 -23.075 1.00 0.00 H new ATOM 0 HE2 PHE A 72 16.910 6.133 -20.813 1.00 0.00 H new ATOM 0 HZ PHE A 72 18.723 6.228 -22.508 1.00 0.00 H new ATOM 1128 N PRO A 73 15.549 -1.554 -20.546 1.00 0.00 N ATOM 1129 CA PRO A 73 15.273 -2.865 -19.996 1.00 0.00 C ATOM 1130 C PRO A 73 16.470 -3.806 -20.176 1.00 0.00 C ATOM 1131 O PRO A 73 17.498 -3.422 -20.734 1.00 0.00 O ATOM 1132 CB PRO A 73 14.062 -3.368 -20.771 1.00 0.00 C ATOM 1133 CG PRO A 73 14.284 -2.751 -22.153 1.00 0.00 C ATOM 1134 CD PRO A 73 14.862 -1.383 -21.798 1.00 0.00 C ATOM 0 HA PRO A 73 15.085 -2.824 -18.923 1.00 0.00 H new ATOM 0 HB2 PRO A 73 14.028 -4.457 -20.812 1.00 0.00 H new ATOM 0 HB3 PRO A 73 13.125 -3.037 -20.323 1.00 0.00 H new ATOM 0 HG2 PRO A 73 14.973 -3.341 -22.758 1.00 0.00 H new ATOM 0 HG3 PRO A 73 13.355 -2.668 -22.717 1.00 0.00 H new ATOM 0 HD2 PRO A 73 15.545 -1.035 -22.573 1.00 0.00 H new ATOM 0 HD3 PRO A 73 14.072 -0.637 -21.711 1.00 0.00 H new