USER MOD reduce.3.24.130724 H: found=0, std=0, add=513, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 512 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 45 GLN : amide:sc= 1.33 K(o=2.2,f=-0.31) USER MOD Set 1.2: A 68 SER OG : rot 176:sc= 0.909 USER MOD Set 2.1: A 60 HIS : no HD1:sc= 0.997 K(o=2.3,f=-5.4) USER MOD Set 2.2: A 64 LYS NZ :NH3+ -176:sc= 1.28 (180deg=0) 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=-0.51) USER MOD Single : A 11 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= 0.257 K(o=0.26,f=-0.36) USER MOD Single : A 14 ASN : amide:sc= -0.0287 K(o=-0.029,f=-1.3!) USER MOD Single : A 21 GLN : amide:sc= 0 K(o=0,f=-0.88) USER MOD Single : A 22 TYR OH : rot -15:sc= -0.464 USER MOD Single : A 23 MET CE :methyl 172:sc= 0 (180deg=-0.0745) USER MOD Single : A 26 SER OG : rot -96:sc= 0.343 USER MOD Single : A 27 GLN : amide:sc= -6.1! C(o=-6.1!,f=-4!) USER MOD Single : A 28 THR OG1 : rot 180:sc= -0.0423 USER MOD Single : A 32 HIS : no HD1:sc= -0.412 X(o=-0.41,f=-0.018) USER MOD Single : A 38 MET CE :methyl -168:sc= 0 (180deg=-0.259) USER MOD Single : A 39 SER OG : rot 180:sc= -0.174 USER MOD Single : A 43 ASN : amide:sc= 0.295 K(o=0.3,f=-1.5!) USER MOD Single : A 50 SER OG : rot 35:sc= 0.283 USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00491) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 71 GLN : amide:sc= 0 K(o=0,f=-0.8) USER MOD ----------------------------------------------------------------- ATOM 73 N PRO A 6 -5.078 1.414 -10.134 1.00 0.00 N ATOM 74 CA PRO A 6 -3.635 1.301 -9.999 1.00 0.00 C ATOM 75 C PRO A 6 -3.154 -0.118 -10.291 1.00 0.00 C ATOM 76 O PRO A 6 -1.969 -0.330 -10.546 1.00 0.00 O ATOM 77 CB PRO A 6 -3.345 1.684 -8.548 1.00 0.00 C ATOM 78 CG PRO A 6 -4.620 1.281 -7.813 1.00 0.00 C ATOM 79 CD PRO A 6 -5.708 1.590 -8.837 1.00 0.00 C ATOM 0 HA PRO A 6 -3.114 1.943 -10.709 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -2.474 1.156 -8.160 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -3.143 2.750 -8.447 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -4.612 0.227 -7.536 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -4.755 1.851 -6.894 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.560 0.920 -8.720 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.083 2.606 -8.717 1.00 0.00 H new ATOM 87 N LYS A 7 -4.066 -1.100 -10.254 1.00 0.00 N ATOM 88 CA LYS A 7 -3.729 -2.494 -10.507 1.00 0.00 C ATOM 89 C LYS A 7 -2.954 -2.618 -11.810 1.00 0.00 C ATOM 90 O LYS A 7 -2.077 -3.464 -11.927 1.00 0.00 O ATOM 91 CB LYS A 7 -5.000 -3.344 -10.550 1.00 0.00 C ATOM 92 CG LYS A 7 -5.737 -3.268 -9.209 1.00 0.00 C ATOM 93 CD LYS A 7 -6.999 -4.129 -9.252 1.00 0.00 C ATOM 94 CE LYS A 7 -7.724 -4.025 -7.913 1.00 0.00 C ATOM 95 NZ LYS A 7 -8.954 -4.841 -7.895 1.00 0.00 N1+ ATOM 0 H LYS A 7 -5.053 -0.943 -10.048 1.00 0.00 H new ATOM 0 HA LYS A 7 -3.099 -2.859 -9.696 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -5.652 -2.995 -11.351 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -4.745 -4.380 -10.774 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.083 -3.608 -8.406 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -6.001 -2.234 -8.989 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -7.652 -3.798 -10.059 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -6.738 -5.167 -9.458 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -7.059 -4.350 -7.113 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -7.975 -2.983 -7.715 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -9.420 -4.746 -6.970 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -9.599 -4.514 -8.643 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -8.711 -5.839 -8.059 1.00 0.00 H new ATOM 109 N ASN A 8 -3.272 -1.772 -12.789 1.00 0.00 N ATOM 110 CA ASN A 8 -2.537 -1.693 -14.041 1.00 0.00 C ATOM 111 C ASN A 8 -1.046 -1.446 -13.791 1.00 0.00 C ATOM 112 O ASN A 8 -0.213 -2.207 -14.281 1.00 0.00 O ATOM 113 CB ASN A 8 -3.146 -0.593 -14.914 1.00 0.00 C ATOM 114 CG ASN A 8 -2.446 -0.489 -16.262 1.00 0.00 C ATOM 115 OD1 ASN A 8 -2.035 -1.491 -16.840 1.00 0.00 O ATOM 116 ND2 ASN A 8 -2.308 0.732 -16.773 1.00 0.00 N ATOM 0 H ASN A 8 -4.054 -1.119 -12.731 1.00 0.00 H new ATOM 0 HA ASN A 8 -2.618 -2.645 -14.565 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -4.205 -0.797 -15.069 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -3.078 0.363 -14.394 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -1.848 0.859 -17.674 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -2.663 1.541 -16.263 1.00 0.00 H new ATOM 123 N ALA A 9 -0.693 -0.394 -13.042 1.00 0.00 N ATOM 124 CA ALA A 9 0.702 -0.130 -12.709 1.00 0.00 C ATOM 125 C ALA A 9 1.318 -1.349 -12.032 1.00 0.00 C ATOM 126 O ALA A 9 2.402 -1.786 -12.415 1.00 0.00 O ATOM 127 CB ALA A 9 0.832 1.112 -11.820 1.00 0.00 C ATOM 0 H ALA A 9 -1.354 0.282 -12.659 1.00 0.00 H new ATOM 0 HA ALA A 9 1.245 0.068 -13.633 1.00 0.00 H new ATOM 0 HB1 ALA A 9 1.883 1.285 -11.588 1.00 0.00 H new ATOM 0 HB2 ALA A 9 0.429 1.979 -12.344 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.277 0.957 -10.895 1.00 0.00 H new ATOM 133 N LEU A 10 0.632 -1.905 -11.027 1.00 0.00 N ATOM 134 CA LEU A 10 1.141 -3.078 -10.330 1.00 0.00 C ATOM 135 C LEU A 10 1.428 -4.240 -11.283 1.00 0.00 C ATOM 136 O LEU A 10 2.522 -4.797 -11.259 1.00 0.00 O ATOM 137 CB LEU A 10 0.179 -3.520 -9.222 1.00 0.00 C ATOM 138 CG LEU A 10 0.164 -2.651 -7.951 1.00 0.00 C ATOM 139 CD1 LEU A 10 1.476 -1.905 -7.699 1.00 0.00 C ATOM 140 CD2 LEU A 10 -0.939 -1.604 -7.986 1.00 0.00 C ATOM 0 H LEU A 10 -0.266 -1.562 -10.686 1.00 0.00 H new ATOM 0 HA LEU A 10 2.088 -2.787 -9.876 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.830 -3.544 -9.633 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.431 -4.541 -8.936 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.003 -3.369 -7.148 1.00 0.00 H new ATOM 0 HD11 LEU A 10 1.389 -1.314 -6.787 1.00 0.00 H new ATOM 0 HD12 LEU A 10 2.288 -2.624 -7.590 1.00 0.00 H new ATOM 0 HD13 LEU A 10 1.686 -1.245 -8.540 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.911 -1.015 -7.069 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.791 -0.948 -8.844 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.907 -2.098 -8.070 1.00 0.00 H new ATOM 152 N MET A 11 0.454 -4.616 -12.122 1.00 0.00 N ATOM 153 CA MET A 11 0.631 -5.690 -13.093 1.00 0.00 C ATOM 154 C MET A 11 1.829 -5.429 -13.989 1.00 0.00 C ATOM 155 O MET A 11 2.665 -6.309 -14.186 1.00 0.00 O ATOM 156 CB MET A 11 -0.624 -5.851 -13.955 1.00 0.00 C ATOM 157 CG MET A 11 -1.791 -6.357 -13.116 1.00 0.00 C ATOM 158 SD MET A 11 -1.500 -7.967 -12.355 1.00 0.00 S ATOM 159 CE MET A 11 -2.845 -7.873 -11.155 1.00 0.00 C ATOM 0 H MET A 11 -0.470 -4.185 -12.143 1.00 0.00 H new ATOM 0 HA MET A 11 0.805 -6.610 -12.535 1.00 0.00 H new ATOM 0 HB2 MET A 11 -0.884 -4.895 -14.410 1.00 0.00 H new ATOM 0 HB3 MET A 11 -0.425 -6.548 -14.769 1.00 0.00 H new ATOM 0 HG2 MET A 11 -2.005 -5.629 -12.333 1.00 0.00 H new ATOM 0 HG3 MET A 11 -2.679 -6.419 -13.746 1.00 0.00 H new ATOM 0 HE1 MET A 11 -2.862 -8.783 -10.555 1.00 0.00 H new ATOM 0 HE2 MET A 11 -2.692 -7.012 -10.504 1.00 0.00 H new ATOM 0 HE3 MET A 11 -3.794 -7.767 -11.680 1.00 0.00 H new ATOM 169 N GLN A 12 1.910 -4.215 -14.536 1.00 0.00 N ATOM 170 CA GLN A 12 2.991 -3.844 -15.414 1.00 0.00 C ATOM 171 C GLN A 12 4.345 -4.009 -14.722 1.00 0.00 C ATOM 172 O GLN A 12 5.290 -4.528 -15.307 1.00 0.00 O ATOM 173 CB GLN A 12 2.735 -2.425 -15.906 1.00 0.00 C ATOM 174 CG GLN A 12 3.694 -2.084 -17.033 1.00 0.00 C ATOM 175 CD GLN A 12 3.578 -3.064 -18.200 1.00 0.00 C ATOM 176 OE1 GLN A 12 2.484 -3.329 -18.691 1.00 0.00 O ATOM 177 NE2 GLN A 12 4.706 -3.607 -18.650 1.00 0.00 N ATOM 0 H GLN A 12 1.227 -3.475 -14.377 1.00 0.00 H new ATOM 0 HA GLN A 12 3.029 -4.507 -16.279 1.00 0.00 H new ATOM 0 HB2 GLN A 12 1.706 -2.332 -16.253 1.00 0.00 H new ATOM 0 HB3 GLN A 12 2.860 -1.719 -15.085 1.00 0.00 H new ATOM 0 HG2 GLN A 12 3.492 -1.073 -17.387 1.00 0.00 H new ATOM 0 HG3 GLN A 12 4.716 -2.091 -16.654 1.00 0.00 H new ATOM 0 HE21 GLN A 12 5.597 -3.363 -18.218 1.00 0.00 H new ATOM 0 HE22 GLN A 12 4.680 -4.267 -19.427 1.00 0.00 H new ATOM 186 N LEU A 13 4.439 -3.569 -13.466 1.00 0.00 N ATOM 187 CA LEU A 13 5.617 -3.803 -12.653 1.00 0.00 C ATOM 188 C LEU A 13 5.943 -5.291 -12.557 1.00 0.00 C ATOM 189 O LEU A 13 7.077 -5.697 -12.790 1.00 0.00 O ATOM 190 CB LEU A 13 5.407 -3.201 -11.269 1.00 0.00 C ATOM 191 CG LEU A 13 6.588 -3.518 -10.351 1.00 0.00 C ATOM 192 CD1 LEU A 13 7.878 -2.902 -10.887 1.00 0.00 C ATOM 193 CD2 LEU A 13 6.252 -2.971 -8.972 1.00 0.00 C ATOM 0 H LEU A 13 3.703 -3.045 -12.993 1.00 0.00 H new ATOM 0 HA LEU A 13 6.470 -3.318 -13.128 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.286 -2.121 -11.352 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.488 -3.592 -10.834 1.00 0.00 H new ATOM 0 HG LEU A 13 6.753 -4.594 -10.301 1.00 0.00 H new ATOM 0 HD11 LEU A 13 8.702 -3.142 -10.216 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.088 -3.303 -11.878 1.00 0.00 H new ATOM 0 HD13 LEU A 13 7.765 -1.820 -10.950 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.074 -3.179 -8.288 1.00 0.00 H new ATOM 0 HD22 LEU A 13 6.097 -1.894 -9.036 1.00 0.00 H new ATOM 0 HD23 LEU A 13 5.344 -3.447 -8.603 1.00 0.00 H new ATOM 205 N ASN A 14 4.946 -6.114 -12.215 1.00 0.00 N ATOM 206 CA ASN A 14 5.138 -7.551 -12.112 1.00 0.00 C ATOM 207 C ASN A 14 5.690 -8.112 -13.425 1.00 0.00 C ATOM 208 O ASN A 14 6.550 -8.992 -13.412 1.00 0.00 O ATOM 209 CB ASN A 14 3.819 -8.215 -11.726 1.00 0.00 C ATOM 210 CG ASN A 14 3.464 -8.034 -10.257 1.00 0.00 C ATOM 211 OD1 ASN A 14 4.325 -7.763 -9.422 1.00 0.00 O ATOM 212 ND2 ASN A 14 2.184 -8.184 -9.930 1.00 0.00 N ATOM 0 H ASN A 14 3.998 -5.801 -12.006 1.00 0.00 H new ATOM 0 HA ASN A 14 5.870 -7.767 -11.334 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.019 -7.802 -12.340 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.876 -9.280 -11.951 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.889 -8.074 -8.960 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.497 -8.409 -10.649 1.00 0.00 H new ATOM 219 N GLU A 15 5.195 -7.603 -14.553 1.00 0.00 N ATOM 220 CA GLU A 15 5.703 -7.942 -15.869 1.00 0.00 C ATOM 221 C GLU A 15 7.203 -7.666 -15.975 1.00 0.00 C ATOM 222 O GLU A 15 8.000 -8.593 -16.125 1.00 0.00 O ATOM 223 CB GLU A 15 4.905 -7.163 -16.923 1.00 0.00 C ATOM 224 CG GLU A 15 5.172 -7.670 -18.340 1.00 0.00 C ATOM 225 CD GLU A 15 4.297 -6.924 -19.345 1.00 0.00 C ATOM 226 OE1 GLU A 15 3.069 -7.171 -19.349 1.00 0.00 O ATOM 227 OE2 GLU A 15 4.867 -6.109 -20.103 1.00 0.00 O1- ATOM 0 H GLU A 15 4.422 -6.938 -14.572 1.00 0.00 H new ATOM 0 HA GLU A 15 5.574 -9.010 -16.044 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.840 -7.245 -16.704 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.162 -6.106 -16.863 1.00 0.00 H new ATOM 0 HG2 GLU A 15 6.224 -7.532 -18.591 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.969 -8.740 -18.395 1.00 0.00 H new ATOM 296 N LEU A 20 13.911 -6.961 -9.125 1.00 0.00 N ATOM 297 CA LEU A 20 14.210 -5.648 -8.583 1.00 0.00 C ATOM 298 C LEU A 20 14.025 -5.565 -7.072 1.00 0.00 C ATOM 299 O LEU A 20 13.631 -6.546 -6.442 1.00 0.00 O ATOM 300 CB LEU A 20 13.393 -4.607 -9.340 1.00 0.00 C ATOM 301 CG LEU A 20 11.932 -4.372 -8.935 1.00 0.00 C ATOM 302 CD1 LEU A 20 11.123 -5.654 -8.805 1.00 0.00 C ATOM 303 CD2 LEU A 20 11.815 -3.626 -7.613 1.00 0.00 C ATOM 0 HA LEU A 20 15.270 -5.443 -8.732 1.00 0.00 H new ATOM 0 HB2 LEU A 20 13.915 -3.654 -9.256 1.00 0.00 H new ATOM 0 HB3 LEU A 20 13.402 -4.884 -10.394 1.00 0.00 H new ATOM 0 HG LEU A 20 11.526 -3.774 -9.751 1.00 0.00 H new ATOM 0 HD11 LEU A 20 10.100 -5.411 -8.516 1.00 0.00 H new ATOM 0 HD12 LEU A 20 11.116 -6.178 -9.761 1.00 0.00 H new ATOM 0 HD13 LEU A 20 11.573 -6.293 -8.045 1.00 0.00 H new ATOM 0 HD21 LEU A 20 10.763 -3.483 -7.368 1.00 0.00 H new ATOM 0 HD22 LEU A 20 12.296 -4.205 -6.825 1.00 0.00 H new ATOM 0 HD23 LEU A 20 12.303 -2.655 -7.699 1.00 0.00 H new ATOM 315 N GLN A 21 14.307 -4.392 -6.487 1.00 0.00 N ATOM 316 CA GLN A 21 14.194 -4.238 -5.043 1.00 0.00 C ATOM 317 C GLN A 21 13.441 -2.972 -4.634 1.00 0.00 C ATOM 318 O GLN A 21 13.676 -1.897 -5.180 1.00 0.00 O ATOM 319 CB GLN A 21 15.594 -4.237 -4.430 1.00 0.00 C ATOM 320 CG GLN A 21 16.480 -5.321 -5.058 1.00 0.00 C ATOM 321 CD GLN A 21 17.740 -5.590 -4.244 1.00 0.00 C ATOM 322 OE1 GLN A 21 18.017 -4.913 -3.257 1.00 0.00 O ATOM 323 NE2 GLN A 21 18.519 -6.585 -4.654 1.00 0.00 N ATOM 0 H GLN A 21 14.609 -3.555 -6.986 1.00 0.00 H new ATOM 0 HA GLN A 21 13.611 -5.079 -4.668 1.00 0.00 H new ATOM 0 HB2 GLN A 21 16.055 -3.260 -4.573 1.00 0.00 H new ATOM 0 HB3 GLN A 21 15.522 -4.401 -3.355 1.00 0.00 H new ATOM 0 HG2 GLN A 21 15.908 -6.244 -5.151 1.00 0.00 H new ATOM 0 HG3 GLN A 21 16.761 -5.017 -6.066 1.00 0.00 H new ATOM 0 HE21 GLN A 21 18.261 -7.129 -5.478 1.00 0.00 H new ATOM 0 HE22 GLN A 21 19.375 -6.805 -4.145 1.00 0.00 H new ATOM 332 N TYR A 22 12.531 -3.113 -3.660 1.00 0.00 N ATOM 333 CA TYR A 22 11.815 -1.987 -3.064 1.00 0.00 C ATOM 334 C TYR A 22 12.401 -1.710 -1.685 1.00 0.00 C ATOM 335 O TYR A 22 12.637 -2.634 -0.906 1.00 0.00 O ATOM 336 CB TYR A 22 10.317 -2.296 -2.939 1.00 0.00 C ATOM 337 CG TYR A 22 9.490 -1.769 -4.087 1.00 0.00 C ATOM 338 CD1 TYR A 22 9.557 -2.427 -5.322 1.00 0.00 C ATOM 339 CD2 TYR A 22 8.665 -0.640 -3.932 1.00 0.00 C ATOM 340 CE1 TYR A 22 8.852 -1.928 -6.425 1.00 0.00 C ATOM 341 CE2 TYR A 22 7.994 -0.114 -5.042 1.00 0.00 C ATOM 342 CZ TYR A 22 8.091 -0.753 -6.292 1.00 0.00 C ATOM 343 OH TYR A 22 7.447 -0.236 -7.372 1.00 0.00 O ATOM 0 H TYR A 22 12.273 -4.017 -3.265 1.00 0.00 H new ATOM 0 HA TYR A 22 11.927 -1.112 -3.705 1.00 0.00 H new ATOM 0 HB2 TYR A 22 10.182 -3.376 -2.871 1.00 0.00 H new ATOM 0 HB3 TYR A 22 9.944 -1.869 -2.008 1.00 0.00 H new ATOM 0 HD1 TYR A 22 10.154 -3.321 -5.424 1.00 0.00 H new ATOM 0 HD2 TYR A 22 8.550 -0.181 -2.961 1.00 0.00 H new ATOM 0 HE1 TYR A 22 8.893 -2.443 -7.373 1.00 0.00 H new ATOM 0 HE2 TYR A 22 7.401 0.783 -4.939 1.00 0.00 H new ATOM 0 HH TYR A 22 7.800 -0.645 -8.190 1.00 0.00 H new ATOM 353 N MET A 23 12.633 -0.428 -1.393 1.00 0.00 N ATOM 354 CA MET A 23 13.181 0.022 -0.120 1.00 0.00 C ATOM 355 C MET A 23 12.406 1.237 0.396 1.00 0.00 C ATOM 356 O MET A 23 12.018 2.107 -0.383 1.00 0.00 O ATOM 357 CB MET A 23 14.686 0.279 -0.251 1.00 0.00 C ATOM 358 CG MET A 23 15.006 1.359 -1.281 1.00 0.00 C ATOM 359 SD MET A 23 16.764 1.506 -1.702 1.00 0.00 S ATOM 360 CE MET A 23 16.903 0.063 -2.788 1.00 0.00 C ATOM 0 H MET A 23 12.442 0.333 -2.045 1.00 0.00 H new ATOM 0 HA MET A 23 13.061 -0.762 0.627 1.00 0.00 H new ATOM 0 HB2 MET A 23 15.087 0.576 0.718 1.00 0.00 H new ATOM 0 HB3 MET A 23 15.187 -0.647 -0.533 1.00 0.00 H new ATOM 0 HG2 MET A 23 14.444 1.151 -2.192 1.00 0.00 H new ATOM 0 HG3 MET A 23 14.655 2.319 -0.902 1.00 0.00 H new ATOM 0 HE1 MET A 23 17.883 0.060 -3.266 1.00 0.00 H new ATOM 0 HE2 MET A 23 16.783 -0.847 -2.201 1.00 0.00 H new ATOM 0 HE3 MET A 23 16.127 0.107 -3.552 1.00 0.00 H new ATOM 370 N LEU A 24 12.169 1.295 1.713 1.00 0.00 N ATOM 371 CA LEU A 24 11.281 2.283 2.321 1.00 0.00 C ATOM 372 C LEU A 24 12.091 3.375 3.008 1.00 0.00 C ATOM 373 O LEU A 24 13.021 3.111 3.767 1.00 0.00 O ATOM 374 CB LEU A 24 10.356 1.557 3.305 1.00 0.00 C ATOM 375 CG LEU A 24 9.291 2.428 3.998 1.00 0.00 C ATOM 376 CD1 LEU A 24 9.839 3.202 5.197 1.00 0.00 C ATOM 377 CD2 LEU A 24 8.581 3.379 3.036 1.00 0.00 C ATOM 0 H LEU A 24 12.591 0.654 2.385 1.00 0.00 H new ATOM 0 HA LEU A 24 10.676 2.772 1.557 1.00 0.00 H new ATOM 0 HB2 LEU A 24 9.849 0.754 2.771 1.00 0.00 H new ATOM 0 HB3 LEU A 24 10.971 1.090 4.074 1.00 0.00 H new ATOM 0 HG LEU A 24 8.553 1.717 4.370 1.00 0.00 H new ATOM 0 HD11 LEU A 24 9.041 3.796 5.642 1.00 0.00 H new ATOM 0 HD12 LEU A 24 10.225 2.501 5.937 1.00 0.00 H new ATOM 0 HD13 LEU A 24 10.642 3.861 4.868 1.00 0.00 H new ATOM 0 HD21 LEU A 24 7.843 3.965 3.583 1.00 0.00 H new ATOM 0 HD22 LEU A 24 9.311 4.048 2.581 1.00 0.00 H new ATOM 0 HD23 LEU A 24 8.082 2.803 2.257 1.00 0.00 H new ATOM 389 N LEU A 25 11.687 4.609 2.705 1.00 0.00 N ATOM 390 CA LEU A 25 12.172 5.862 3.257 1.00 0.00 C ATOM 391 C LEU A 25 10.944 6.575 3.805 1.00 0.00 C ATOM 392 O LEU A 25 9.846 6.044 3.681 1.00 0.00 O ATOM 393 CB LEU A 25 12.848 6.685 2.153 1.00 0.00 C ATOM 394 CG LEU A 25 13.968 5.930 1.426 1.00 0.00 C ATOM 395 CD1 LEU A 25 14.509 6.793 0.291 1.00 0.00 C ATOM 396 CD2 LEU A 25 15.121 5.608 2.376 1.00 0.00 C ATOM 0 H LEU A 25 10.955 4.764 2.012 1.00 0.00 H new ATOM 0 HA LEU A 25 12.914 5.711 4.041 1.00 0.00 H new ATOM 0 HB2 LEU A 25 12.095 6.991 1.426 1.00 0.00 H new ATOM 0 HB3 LEU A 25 13.258 7.596 2.589 1.00 0.00 H new ATOM 0 HG LEU A 25 13.552 4.999 1.040 1.00 0.00 H new ATOM 0 HD11 LEU A 25 15.305 6.257 -0.226 1.00 0.00 H new ATOM 0 HD12 LEU A 25 13.706 7.016 -0.411 1.00 0.00 H new ATOM 0 HD13 LEU A 25 14.903 7.724 0.698 1.00 0.00 H new ATOM 0 HD21 LEU A 25 15.901 5.073 1.834 1.00 0.00 H new ATOM 0 HD22 LEU A 25 15.530 6.535 2.779 1.00 0.00 H new ATOM 0 HD23 LEU A 25 14.756 4.987 3.194 1.00 0.00 H new ATOM 408 N SER A 26 11.132 7.756 4.399 1.00 0.00 N ATOM 409 CA SER A 26 10.201 8.495 5.255 1.00 0.00 C ATOM 410 C SER A 26 9.008 7.787 5.886 1.00 0.00 C ATOM 411 O SER A 26 8.537 6.711 5.535 1.00 0.00 O ATOM 412 CB SER A 26 9.594 9.659 4.510 1.00 0.00 C ATOM 413 OG SER A 26 9.138 10.646 5.410 1.00 0.00 O ATOM 0 H SER A 26 12.011 8.261 4.284 1.00 0.00 H new ATOM 0 HA SER A 26 10.878 8.739 6.073 1.00 0.00 H new ATOM 0 HB2 SER A 26 10.333 10.090 3.835 1.00 0.00 H new ATOM 0 HB3 SER A 26 8.765 9.310 3.895 1.00 0.00 H new ATOM 0 HG SER A 26 8.178 10.526 5.568 1.00 0.00 H new ATOM 419 N GLN A 27 8.524 8.492 6.892 1.00 0.00 N ATOM 420 CA GLN A 27 7.540 8.045 7.822 1.00 0.00 C ATOM 421 C GLN A 27 7.413 9.112 8.907 1.00 0.00 C ATOM 422 O GLN A 27 7.908 8.947 10.020 1.00 0.00 O ATOM 423 CB GLN A 27 7.876 6.647 8.327 1.00 0.00 C ATOM 424 CG GLN A 27 7.147 6.267 9.616 1.00 0.00 C ATOM 425 CD GLN A 27 5.779 6.935 9.790 1.00 0.00 C ATOM 426 OE1 GLN A 27 5.440 7.383 10.883 1.00 0.00 O ATOM 427 NE2 GLN A 27 4.982 7.014 8.731 1.00 0.00 N ATOM 0 H GLN A 27 8.834 9.445 7.080 1.00 0.00 H new ATOM 0 HA GLN A 27 6.559 7.933 7.360 1.00 0.00 H new ATOM 0 HB2 GLN A 27 7.628 5.921 7.552 1.00 0.00 H new ATOM 0 HB3 GLN A 27 8.951 6.580 8.495 1.00 0.00 H new ATOM 0 HG2 GLN A 27 7.015 5.185 9.639 1.00 0.00 H new ATOM 0 HG3 GLN A 27 7.777 6.530 10.466 1.00 0.00 H new ATOM 0 HE21 GLN A 27 5.286 6.635 7.834 1.00 0.00 H new ATOM 0 HE22 GLN A 27 4.066 7.454 8.814 1.00 0.00 H new ATOM 436 N THR A 28 6.749 10.219 8.585 1.00 0.00 N ATOM 437 CA THR A 28 6.598 11.314 9.530 1.00 0.00 C ATOM 438 C THR A 28 5.478 12.243 9.078 1.00 0.00 C ATOM 439 O THR A 28 5.091 12.239 7.911 1.00 0.00 O ATOM 440 CB THR A 28 7.930 12.068 9.647 1.00 0.00 C ATOM 441 OG1 THR A 28 7.790 13.203 10.475 1.00 0.00 O ATOM 442 CG2 THR A 28 8.433 12.504 8.274 1.00 0.00 C ATOM 0 H THR A 28 6.309 10.378 7.679 1.00 0.00 H new ATOM 0 HA THR A 28 6.331 10.922 10.511 1.00 0.00 H new ATOM 0 HB THR A 28 8.656 11.386 10.091 1.00 0.00 H new ATOM 0 HG1 THR A 28 8.650 13.669 10.539 1.00 0.00 H new ATOM 0 HG21 THR A 28 9.378 13.036 8.385 1.00 0.00 H new ATOM 0 HG22 THR A 28 8.582 11.626 7.646 1.00 0.00 H new ATOM 0 HG23 THR A 28 7.699 13.162 7.810 1.00 0.00 H new ATOM 450 N GLY A 29 4.956 13.042 10.010 1.00 0.00 N ATOM 451 CA GLY A 29 3.826 13.920 9.761 1.00 0.00 C ATOM 452 C GLY A 29 2.873 13.874 10.953 1.00 0.00 C ATOM 453 O GLY A 29 3.254 13.426 12.034 1.00 0.00 O ATOM 0 H GLY A 29 5.313 13.094 10.964 1.00 0.00 H new ATOM 0 HA2 GLY A 29 4.173 14.940 9.599 1.00 0.00 H new ATOM 0 HA3 GLY A 29 3.306 13.612 8.854 1.00 0.00 H new ATOM 457 N PRO A 30 1.632 14.337 10.771 1.00 0.00 N ATOM 458 CA PRO A 30 0.590 14.233 11.773 1.00 0.00 C ATOM 459 C PRO A 30 0.161 12.773 11.888 1.00 0.00 C ATOM 460 O PRO A 30 0.511 11.946 11.047 1.00 0.00 O ATOM 461 CB PRO A 30 -0.548 15.114 11.270 1.00 0.00 C ATOM 462 CG PRO A 30 -0.374 15.054 9.751 1.00 0.00 C ATOM 463 CD PRO A 30 1.143 14.978 9.566 1.00 0.00 C ATOM 0 HA PRO A 30 0.913 14.554 12.763 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -1.521 14.735 11.581 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -0.468 16.134 11.647 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -0.874 14.185 9.324 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -0.794 15.934 9.264 1.00 0.00 H new ATOM 0 HD2 PRO A 30 1.405 14.403 8.678 1.00 0.00 H new ATOM 0 HD3 PRO A 30 1.577 15.970 9.442 1.00 0.00 H new ATOM 471 N VAL A 31 -0.600 12.451 12.936 1.00 0.00 N ATOM 472 CA VAL A 31 -0.962 11.074 13.237 1.00 0.00 C ATOM 473 C VAL A 31 -1.930 10.471 12.222 1.00 0.00 C ATOM 474 O VAL A 31 -2.187 9.271 12.263 1.00 0.00 O ATOM 475 CB VAL A 31 -1.531 11.009 14.656 1.00 0.00 C ATOM 476 CG1 VAL A 31 -3.026 11.337 14.672 1.00 0.00 C ATOM 477 CG2 VAL A 31 -1.266 9.628 15.259 1.00 0.00 C ATOM 0 H VAL A 31 -0.978 13.135 13.592 1.00 0.00 H new ATOM 0 HA VAL A 31 -0.059 10.467 13.171 1.00 0.00 H new ATOM 0 HB VAL A 31 -1.028 11.761 15.265 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -3.400 11.282 15.694 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -3.182 12.343 14.282 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -3.563 10.620 14.051 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -1.673 9.588 16.269 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -1.744 8.865 14.645 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -0.192 9.446 15.293 1.00 0.00 H new ATOM 487 N HIS A 32 -2.474 11.278 11.307 1.00 0.00 N ATOM 488 CA HIS A 32 -3.498 10.809 10.385 1.00 0.00 C ATOM 489 C HIS A 32 -3.162 11.108 8.926 1.00 0.00 C ATOM 490 O HIS A 32 -3.923 10.741 8.032 1.00 0.00 O ATOM 491 CB HIS A 32 -4.852 11.371 10.815 1.00 0.00 C ATOM 492 CG HIS A 32 -4.894 12.876 10.909 1.00 0.00 C ATOM 493 ND1 HIS A 32 -5.119 13.606 12.083 1.00 0.00 N ATOM 494 CD2 HIS A 32 -4.726 13.742 9.867 1.00 0.00 C ATOM 495 CE1 HIS A 32 -5.081 14.894 11.711 1.00 0.00 C ATOM 496 NE2 HIS A 32 -4.850 15.008 10.391 1.00 0.00 N ATOM 0 H HIS A 32 -2.219 12.258 11.189 1.00 0.00 H new ATOM 0 HA HIS A 32 -3.544 9.721 10.435 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -5.612 11.041 10.106 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -5.116 10.950 11.785 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -4.534 13.484 8.836 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -5.218 15.729 12.382 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -4.779 15.881 9.869 1.00 0.00 H new ATOM 504 N ALA A 33 -2.029 11.771 8.672 1.00 0.00 N ATOM 505 CA ALA A 33 -1.488 11.888 7.329 1.00 0.00 C ATOM 506 C ALA A 33 0.017 11.623 7.393 1.00 0.00 C ATOM 507 O ALA A 33 0.814 12.557 7.394 1.00 0.00 O ATOM 508 CB ALA A 33 -1.820 13.263 6.749 1.00 0.00 C ATOM 0 H ALA A 33 -1.471 12.235 9.389 1.00 0.00 H new ATOM 0 HA ALA A 33 -1.937 11.153 6.661 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -1.410 13.342 5.742 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -2.902 13.391 6.712 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -1.385 14.038 7.379 1.00 0.00 H new ATOM 514 N PRO A 34 0.413 10.344 7.450 1.00 0.00 N ATOM 515 CA PRO A 34 1.797 9.913 7.534 1.00 0.00 C ATOM 516 C PRO A 34 2.464 10.011 6.168 1.00 0.00 C ATOM 517 O PRO A 34 1.870 9.621 5.168 1.00 0.00 O ATOM 518 CB PRO A 34 1.724 8.456 7.992 1.00 0.00 C ATOM 519 CG PRO A 34 0.420 7.972 7.359 1.00 0.00 C ATOM 520 CD PRO A 34 -0.483 9.199 7.445 1.00 0.00 C ATOM 0 HA PRO A 34 2.383 10.529 8.216 1.00 0.00 H new ATOM 0 HB2 PRO A 34 2.581 7.879 7.646 1.00 0.00 H new ATOM 0 HB3 PRO A 34 1.702 8.373 9.079 1.00 0.00 H new ATOM 0 HG2 PRO A 34 0.567 7.651 6.328 1.00 0.00 H new ATOM 0 HG3 PRO A 34 0.000 7.124 7.900 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -1.168 9.241 6.599 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -1.093 9.174 8.348 1.00 0.00 H new ATOM 528 N LEU A 35 3.696 10.535 6.106 1.00 0.00 N ATOM 529 CA LEU A 35 4.402 10.582 4.834 1.00 0.00 C ATOM 530 C LEU A 35 5.470 9.506 4.771 1.00 0.00 C ATOM 531 O LEU A 35 6.429 9.490 5.552 1.00 0.00 O ATOM 532 CB LEU A 35 5.020 11.965 4.599 1.00 0.00 C ATOM 533 CG LEU A 35 5.605 12.165 3.194 1.00 0.00 C ATOM 534 CD1 LEU A 35 6.960 11.497 2.988 1.00 0.00 C ATOM 535 CD2 LEU A 35 4.637 11.679 2.124 1.00 0.00 C ATOM 0 H LEU A 35 4.206 10.920 6.901 1.00 0.00 H new ATOM 0 HA LEU A 35 3.677 10.395 4.042 1.00 0.00 H new ATOM 0 HB2 LEU A 35 4.258 12.725 4.774 1.00 0.00 H new ATOM 0 HB3 LEU A 35 5.808 12.128 5.334 1.00 0.00 H new ATOM 0 HG LEU A 35 5.760 13.240 3.100 1.00 0.00 H new ATOM 0 HD11 LEU A 35 7.307 11.684 1.972 1.00 0.00 H new ATOM 0 HD12 LEU A 35 7.679 11.906 3.698 1.00 0.00 H new ATOM 0 HD13 LEU A 35 6.864 10.423 3.147 1.00 0.00 H new ATOM 0 HD21 LEU A 35 5.077 11.833 1.139 1.00 0.00 H new ATOM 0 HD22 LEU A 35 4.436 10.618 2.270 1.00 0.00 H new ATOM 0 HD23 LEU A 35 3.704 12.238 2.196 1.00 0.00 H new ATOM 547 N PHE A 36 5.253 8.615 3.802 1.00 0.00 N ATOM 548 CA PHE A 36 6.101 7.484 3.484 1.00 0.00 C ATOM 549 C PHE A 36 6.614 7.671 2.066 1.00 0.00 C ATOM 550 O PHE A 36 5.847 8.026 1.173 1.00 0.00 O ATOM 551 CB PHE A 36 5.310 6.176 3.530 1.00 0.00 C ATOM 552 CG PHE A 36 5.009 5.627 4.901 1.00 0.00 C ATOM 553 CD1 PHE A 36 5.919 4.761 5.525 1.00 0.00 C ATOM 554 CD2 PHE A 36 3.814 5.976 5.544 1.00 0.00 C ATOM 555 CE1 PHE A 36 5.618 4.227 6.787 1.00 0.00 C ATOM 556 CE2 PHE A 36 3.513 5.437 6.802 1.00 0.00 C ATOM 557 CZ PHE A 36 4.408 4.552 7.420 1.00 0.00 C ATOM 0 H PHE A 36 4.438 8.673 3.192 1.00 0.00 H new ATOM 0 HA PHE A 36 6.913 7.433 4.210 1.00 0.00 H new ATOM 0 HB2 PHE A 36 4.366 6.328 3.007 1.00 0.00 H new ATOM 0 HB3 PHE A 36 5.864 5.421 2.973 1.00 0.00 H new ATOM 0 HD1 PHE A 36 6.848 4.506 5.036 1.00 0.00 H new ATOM 0 HD2 PHE A 36 3.125 6.660 5.070 1.00 0.00 H new ATOM 0 HE1 PHE A 36 6.319 3.564 7.273 1.00 0.00 H new ATOM 0 HE2 PHE A 36 2.590 5.704 7.296 1.00 0.00 H new ATOM 0 HZ PHE A 36 4.167 4.121 8.381 1.00 0.00 H new ATOM 567 N VAL A 37 7.905 7.429 1.850 1.00 0.00 N ATOM 568 CA VAL A 37 8.459 7.498 0.510 1.00 0.00 C ATOM 569 C VAL A 37 9.163 6.193 0.206 1.00 0.00 C ATOM 570 O VAL A 37 10.139 5.828 0.847 1.00 0.00 O ATOM 571 CB VAL A 37 9.367 8.719 0.316 1.00 0.00 C ATOM 572 CG1 VAL A 37 8.516 9.946 0.064 1.00 0.00 C ATOM 573 CG2 VAL A 37 10.187 9.105 1.526 1.00 0.00 C ATOM 0 H VAL A 37 8.576 7.187 2.579 1.00 0.00 H new ATOM 0 HA VAL A 37 7.648 7.635 -0.205 1.00 0.00 H new ATOM 0 HB VAL A 37 10.025 8.429 -0.503 1.00 0.00 H new ATOM 0 HG11 VAL A 37 9.161 10.814 -0.074 1.00 0.00 H new ATOM 0 HG12 VAL A 37 7.915 9.794 -0.833 1.00 0.00 H new ATOM 0 HG13 VAL A 37 7.859 10.114 0.917 1.00 0.00 H new ATOM 0 HG21 VAL A 37 10.795 9.978 1.290 1.00 0.00 H new ATOM 0 HG22 VAL A 37 9.521 9.340 2.357 1.00 0.00 H new ATOM 0 HG23 VAL A 37 10.836 8.275 1.805 1.00 0.00 H new ATOM 583 N MET A 38 8.649 5.487 -0.795 1.00 0.00 N ATOM 584 CA MET A 38 9.170 4.194 -1.176 1.00 0.00 C ATOM 585 C MET A 38 9.962 4.403 -2.446 1.00 0.00 C ATOM 586 O MET A 38 9.509 5.092 -3.357 1.00 0.00 O ATOM 587 CB MET A 38 8.009 3.235 -1.426 1.00 0.00 C ATOM 588 CG MET A 38 7.358 2.955 -0.078 1.00 0.00 C ATOM 589 SD MET A 38 6.019 1.740 -0.092 1.00 0.00 S ATOM 590 CE MET A 38 6.759 0.522 1.017 1.00 0.00 C ATOM 0 H MET A 38 7.860 5.801 -1.360 1.00 0.00 H new ATOM 0 HA MET A 38 9.800 3.767 -0.395 1.00 0.00 H new ATOM 0 HB2 MET A 38 7.289 3.674 -2.117 1.00 0.00 H new ATOM 0 HB3 MET A 38 8.365 2.311 -1.881 1.00 0.00 H new ATOM 0 HG2 MET A 38 8.128 2.612 0.613 1.00 0.00 H new ATOM 0 HG3 MET A 38 6.969 3.893 0.319 1.00 0.00 H new ATOM 0 HE1 MET A 38 6.186 -0.404 0.975 1.00 0.00 H new ATOM 0 HE2 MET A 38 7.787 0.327 0.710 1.00 0.00 H new ATOM 0 HE3 MET A 38 6.752 0.907 2.037 1.00 0.00 H new ATOM 600 N SER A 39 11.151 3.808 -2.507 1.00 0.00 N ATOM 601 CA SER A 39 12.010 3.971 -3.653 1.00 0.00 C ATOM 602 C SER A 39 12.333 2.595 -4.208 1.00 0.00 C ATOM 603 O SER A 39 12.640 1.665 -3.462 1.00 0.00 O ATOM 604 CB SER A 39 13.231 4.811 -3.287 1.00 0.00 C ATOM 605 OG SER A 39 14.134 4.083 -2.486 1.00 0.00 O ATOM 0 H SER A 39 11.532 3.212 -1.772 1.00 0.00 H new ATOM 0 HA SER A 39 11.515 4.528 -4.448 1.00 0.00 H new ATOM 0 HB2 SER A 39 13.733 5.141 -4.196 1.00 0.00 H new ATOM 0 HB3 SER A 39 12.912 5.708 -2.756 1.00 0.00 H new ATOM 0 HG SER A 39 14.906 4.646 -2.269 1.00 0.00 H new ATOM 611 N VAL A 40 12.255 2.474 -5.530 1.00 0.00 N ATOM 612 CA VAL A 40 12.424 1.198 -6.205 1.00 0.00 C ATOM 613 C VAL A 40 13.677 1.214 -7.069 1.00 0.00 C ATOM 614 O VAL A 40 13.928 2.189 -7.777 1.00 0.00 O ATOM 615 CB VAL A 40 11.165 0.881 -7.015 1.00 0.00 C ATOM 616 CG1 VAL A 40 10.885 1.926 -8.090 1.00 0.00 C ATOM 617 CG2 VAL A 40 11.326 -0.480 -7.677 1.00 0.00 C ATOM 0 H VAL A 40 12.073 3.257 -6.159 1.00 0.00 H new ATOM 0 HA VAL A 40 12.559 0.405 -5.469 1.00 0.00 H new ATOM 0 HB VAL A 40 10.322 0.883 -6.324 1.00 0.00 H new ATOM 0 HG11 VAL A 40 9.981 1.654 -8.635 1.00 0.00 H new ATOM 0 HG12 VAL A 40 10.747 2.901 -7.622 1.00 0.00 H new ATOM 0 HG13 VAL A 40 11.726 1.971 -8.781 1.00 0.00 H new ATOM 0 HG21 VAL A 40 10.432 -0.711 -8.256 1.00 0.00 H new ATOM 0 HG22 VAL A 40 12.192 -0.463 -8.339 1.00 0.00 H new ATOM 0 HG23 VAL A 40 11.470 -1.242 -6.911 1.00 0.00 H new ATOM 627 N GLU A 41 14.460 0.135 -6.999 1.00 0.00 N ATOM 628 CA GLU A 41 15.748 0.021 -7.666 1.00 0.00 C ATOM 629 C GLU A 41 15.730 -1.090 -8.709 1.00 0.00 C ATOM 630 O GLU A 41 15.488 -2.255 -8.383 1.00 0.00 O ATOM 631 CB GLU A 41 16.822 -0.269 -6.610 1.00 0.00 C ATOM 632 CG GLU A 41 18.196 -0.438 -7.253 1.00 0.00 C ATOM 633 CD GLU A 41 19.276 -0.668 -6.196 1.00 0.00 C ATOM 634 OE1 GLU A 41 19.428 -1.834 -5.773 1.00 0.00 O ATOM 635 OE2 GLU A 41 19.943 0.322 -5.822 1.00 0.00 O1- ATOM 0 H GLU A 41 14.207 -0.697 -6.466 1.00 0.00 H new ATOM 0 HA GLU A 41 15.967 0.956 -8.181 1.00 0.00 H new ATOM 0 HB2 GLU A 41 16.854 0.546 -5.886 1.00 0.00 H new ATOM 0 HB3 GLU A 41 16.561 -1.173 -6.061 1.00 0.00 H new ATOM 0 HG2 GLU A 41 18.176 -1.280 -7.945 1.00 0.00 H new ATOM 0 HG3 GLU A 41 18.439 0.449 -7.838 1.00 0.00 H new ATOM 642 N VAL A 42 15.995 -0.690 -9.959 1.00 0.00 N ATOM 643 CA VAL A 42 16.119 -1.569 -11.110 1.00 0.00 C ATOM 644 C VAL A 42 17.340 -1.143 -11.924 1.00 0.00 C ATOM 645 O VAL A 42 17.524 0.045 -12.163 1.00 0.00 O ATOM 646 CB VAL A 42 14.882 -1.458 -12.009 1.00 0.00 C ATOM 647 CG1 VAL A 42 14.855 -2.655 -12.951 1.00 0.00 C ATOM 648 CG2 VAL A 42 13.563 -1.411 -11.235 1.00 0.00 C ATOM 0 H VAL A 42 16.133 0.292 -10.197 1.00 0.00 H new ATOM 0 HA VAL A 42 16.219 -2.596 -10.758 1.00 0.00 H new ATOM 0 HB VAL A 42 14.965 -0.515 -12.549 1.00 0.00 H new ATOM 0 HG11 VAL A 42 13.980 -2.590 -13.597 1.00 0.00 H new ATOM 0 HG12 VAL A 42 15.758 -2.658 -13.562 1.00 0.00 H new ATOM 0 HG13 VAL A 42 14.808 -3.575 -12.369 1.00 0.00 H new ATOM 0 HG21 VAL A 42 12.732 -1.332 -11.936 1.00 0.00 H new ATOM 0 HG22 VAL A 42 13.455 -2.321 -10.645 1.00 0.00 H new ATOM 0 HG23 VAL A 42 13.561 -0.546 -10.572 1.00 0.00 H new ATOM 658 N ASN A 43 18.173 -2.098 -12.352 1.00 0.00 N ATOM 659 CA ASN A 43 19.376 -1.830 -13.138 1.00 0.00 C ATOM 660 C ASN A 43 20.287 -0.744 -12.538 1.00 0.00 C ATOM 661 O ASN A 43 21.132 -0.190 -13.237 1.00 0.00 O ATOM 662 CB ASN A 43 18.967 -1.492 -14.577 1.00 0.00 C ATOM 663 CG ASN A 43 20.122 -1.627 -15.561 1.00 0.00 C ATOM 664 OD1 ASN A 43 21.111 -2.301 -15.292 1.00 0.00 O ATOM 665 ND2 ASN A 43 20.004 -0.982 -16.714 1.00 0.00 N ATOM 0 H ASN A 43 18.027 -3.089 -12.159 1.00 0.00 H new ATOM 0 HA ASN A 43 19.983 -2.735 -13.125 1.00 0.00 H new ATOM 0 HB2 ASN A 43 18.154 -2.150 -14.884 1.00 0.00 H new ATOM 0 HB3 ASN A 43 18.582 -0.473 -14.612 1.00 0.00 H new ATOM 0 HD21 ASN A 43 20.749 -1.038 -17.408 1.00 0.00 H new ATOM 0 HD22 ASN A 43 19.168 -0.430 -16.906 1.00 0.00 H new ATOM 672 N GLY A 44 20.125 -0.427 -11.248 1.00 0.00 N ATOM 673 CA GLY A 44 20.932 0.586 -10.578 1.00 0.00 C ATOM 674 C GLY A 44 20.312 1.978 -10.656 1.00 0.00 C ATOM 675 O GLY A 44 20.940 2.960 -10.265 1.00 0.00 O ATOM 0 H GLY A 44 19.431 -0.868 -10.645 1.00 0.00 H new ATOM 0 HA2 GLY A 44 21.061 0.308 -9.532 1.00 0.00 H new ATOM 0 HA3 GLY A 44 21.925 0.609 -11.027 1.00 0.00 H new ATOM 679 N GLN A 45 19.081 2.062 -11.166 1.00 0.00 N ATOM 680 CA GLN A 45 18.326 3.291 -11.212 1.00 0.00 C ATOM 681 C GLN A 45 17.279 3.196 -10.123 1.00 0.00 C ATOM 682 O GLN A 45 16.593 2.182 -10.005 1.00 0.00 O ATOM 683 CB GLN A 45 17.652 3.434 -12.579 1.00 0.00 C ATOM 684 CG GLN A 45 18.656 3.965 -13.594 1.00 0.00 C ATOM 685 CD GLN A 45 18.091 3.992 -15.011 1.00 0.00 C ATOM 686 OE1 GLN A 45 17.118 3.310 -15.319 1.00 0.00 O ATOM 687 NE2 GLN A 45 18.702 4.788 -15.882 1.00 0.00 N ATOM 0 H GLN A 45 18.585 1.262 -11.560 1.00 0.00 H new ATOM 0 HA GLN A 45 18.969 4.158 -11.062 1.00 0.00 H new ATOM 0 HB2 GLN A 45 17.265 2.469 -12.907 1.00 0.00 H new ATOM 0 HB3 GLN A 45 16.801 4.111 -12.506 1.00 0.00 H new ATOM 0 HG2 GLN A 45 18.960 4.972 -13.308 1.00 0.00 H new ATOM 0 HG3 GLN A 45 19.551 3.344 -13.575 1.00 0.00 H new ATOM 0 HE21 GLN A 45 19.508 5.340 -15.590 1.00 0.00 H new ATOM 0 HE22 GLN A 45 18.365 4.847 -16.843 1.00 0.00 H new ATOM 696 N VAL A 46 17.161 4.259 -9.326 1.00 0.00 N ATOM 697 CA VAL A 46 16.253 4.263 -8.201 1.00 0.00 C ATOM 698 C VAL A 46 15.301 5.440 -8.338 1.00 0.00 C ATOM 699 O VAL A 46 15.718 6.556 -8.639 1.00 0.00 O ATOM 700 CB VAL A 46 17.031 4.318 -6.879 1.00 0.00 C ATOM 701 CG1 VAL A 46 16.070 4.146 -5.702 1.00 0.00 C ATOM 702 CG2 VAL A 46 18.090 3.217 -6.816 1.00 0.00 C ATOM 0 H VAL A 46 17.688 5.124 -9.447 1.00 0.00 H new ATOM 0 HA VAL A 46 15.672 3.341 -8.193 1.00 0.00 H new ATOM 0 HB VAL A 46 17.525 5.288 -6.823 1.00 0.00 H new ATOM 0 HG11 VAL A 46 16.629 4.186 -4.767 1.00 0.00 H new ATOM 0 HG12 VAL A 46 15.330 4.946 -5.717 1.00 0.00 H new ATOM 0 HG13 VAL A 46 15.565 3.183 -5.782 1.00 0.00 H new ATOM 0 HG21 VAL A 46 18.625 3.281 -5.869 1.00 0.00 H new ATOM 0 HG22 VAL A 46 17.607 2.243 -6.895 1.00 0.00 H new ATOM 0 HG23 VAL A 46 18.794 3.341 -7.639 1.00 0.00 H new ATOM 712 N PHE A 47 14.012 5.174 -8.117 1.00 0.00 N ATOM 713 CA PHE A 47 12.971 6.181 -8.247 1.00 0.00 C ATOM 714 C PHE A 47 12.124 6.182 -6.989 1.00 0.00 C ATOM 715 O PHE A 47 11.747 5.123 -6.494 1.00 0.00 O ATOM 716 CB PHE A 47 12.143 5.897 -9.495 1.00 0.00 C ATOM 717 CG PHE A 47 12.864 6.299 -10.760 1.00 0.00 C ATOM 718 CD1 PHE A 47 13.874 5.486 -11.297 1.00 0.00 C ATOM 719 CD2 PHE A 47 12.522 7.500 -11.394 1.00 0.00 C ATOM 720 CE1 PHE A 47 14.555 5.887 -12.452 1.00 0.00 C ATOM 721 CE2 PHE A 47 13.215 7.908 -12.542 1.00 0.00 C ATOM 722 CZ PHE A 47 14.237 7.106 -13.066 1.00 0.00 C ATOM 0 H PHE A 47 13.667 4.254 -7.844 1.00 0.00 H new ATOM 0 HA PHE A 47 13.407 7.174 -8.360 1.00 0.00 H new ATOM 0 HB2 PHE A 47 11.904 4.834 -9.537 1.00 0.00 H new ATOM 0 HB3 PHE A 47 11.197 6.434 -9.431 1.00 0.00 H new ATOM 0 HD1 PHE A 47 14.126 4.551 -10.819 1.00 0.00 H new ATOM 0 HD2 PHE A 47 11.725 8.112 -10.998 1.00 0.00 H new ATOM 0 HE1 PHE A 47 15.326 5.257 -12.870 1.00 0.00 H new ATOM 0 HE2 PHE A 47 12.961 8.841 -13.023 1.00 0.00 H new ATOM 0 HZ PHE A 47 14.780 7.427 -13.943 1.00 0.00 H new ATOM 732 N GLU A 48 11.831 7.379 -6.479 1.00 0.00 N ATOM 733 CA GLU A 48 11.209 7.572 -5.182 1.00 0.00 C ATOM 734 C GLU A 48 9.802 8.142 -5.359 1.00 0.00 C ATOM 735 O GLU A 48 9.587 9.060 -6.149 1.00 0.00 O ATOM 736 CB GLU A 48 12.089 8.523 -4.368 1.00 0.00 C ATOM 737 CG GLU A 48 11.714 8.488 -2.888 1.00 0.00 C ATOM 738 CD GLU A 48 12.382 9.637 -2.136 1.00 0.00 C ATOM 739 OE1 GLU A 48 13.585 9.503 -1.822 1.00 0.00 O1- ATOM 740 OE2 GLU A 48 11.683 10.643 -1.882 1.00 0.00 O ATOM 0 H GLU A 48 12.025 8.252 -6.969 1.00 0.00 H new ATOM 0 HA GLU A 48 11.117 6.622 -4.655 1.00 0.00 H new ATOM 0 HB2 GLU A 48 13.136 8.246 -4.488 1.00 0.00 H new ATOM 0 HB3 GLU A 48 11.982 9.538 -4.749 1.00 0.00 H new ATOM 0 HG2 GLU A 48 10.632 8.556 -2.780 1.00 0.00 H new ATOM 0 HG3 GLU A 48 12.018 7.536 -2.453 1.00 0.00 H new ATOM 747 N GLY A 49 8.835 7.591 -4.616 1.00 0.00 N ATOM 748 CA GLY A 49 7.443 8.023 -4.680 1.00 0.00 C ATOM 749 C GLY A 49 6.900 8.265 -3.278 1.00 0.00 C ATOM 750 O GLY A 49 7.133 7.454 -2.383 1.00 0.00 O ATOM 0 H GLY A 49 9.001 6.833 -3.954 1.00 0.00 H new ATOM 0 HA2 GLY A 49 7.365 8.936 -5.270 1.00 0.00 H new ATOM 0 HA3 GLY A 49 6.843 7.266 -5.184 1.00 0.00 H new ATOM 754 N SER A 50 6.183 9.377 -3.089 1.00 0.00 N ATOM 755 CA SER A 50 5.670 9.768 -1.785 1.00 0.00 C ATOM 756 C SER A 50 4.176 9.505 -1.692 1.00 0.00 C ATOM 757 O SER A 50 3.386 10.017 -2.486 1.00 0.00 O ATOM 758 CB SER A 50 5.984 11.248 -1.512 1.00 0.00 C ATOM 759 OG SER A 50 5.339 12.077 -2.455 1.00 0.00 O ATOM 0 H SER A 50 5.945 10.027 -3.839 1.00 0.00 H new ATOM 0 HA SER A 50 6.164 9.165 -1.023 1.00 0.00 H new ATOM 0 HB2 SER A 50 5.661 11.514 -0.506 1.00 0.00 H new ATOM 0 HB3 SER A 50 7.061 11.410 -1.554 1.00 0.00 H new ATOM 0 HG SER A 50 4.470 11.690 -2.690 1.00 0.00 H new ATOM 765 N GLY A 51 3.792 8.694 -0.706 1.00 0.00 N ATOM 766 CA GLY A 51 2.396 8.387 -0.467 1.00 0.00 C ATOM 767 C GLY A 51 2.025 8.438 1.015 1.00 0.00 C ATOM 768 O GLY A 51 2.873 8.239 1.887 1.00 0.00 O ATOM 0 H GLY A 51 4.438 8.239 -0.061 1.00 0.00 H new ATOM 0 HA2 GLY A 51 1.774 9.093 -1.017 1.00 0.00 H new ATOM 0 HA3 GLY A 51 2.175 7.394 -0.859 1.00 0.00 H new ATOM 772 N PRO A 52 0.745 8.708 1.283 1.00 0.00 N ATOM 773 CA PRO A 52 0.105 8.524 2.568 1.00 0.00 C ATOM 774 C PRO A 52 -0.331 7.062 2.690 1.00 0.00 C ATOM 775 O PRO A 52 -0.877 6.508 1.736 1.00 0.00 O ATOM 776 CB PRO A 52 -1.106 9.453 2.528 1.00 0.00 C ATOM 777 CG PRO A 52 -1.535 9.381 1.063 1.00 0.00 C ATOM 778 CD PRO A 52 -0.210 9.230 0.319 1.00 0.00 C ATOM 0 HA PRO A 52 0.752 8.747 3.417 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -1.897 9.117 3.199 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -0.847 10.469 2.825 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -2.199 8.536 0.879 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -2.070 10.280 0.755 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -0.316 8.553 -0.529 1.00 0.00 H new ATOM 0 HD3 PRO A 52 0.124 10.189 -0.078 1.00 0.00 H new ATOM 786 N THR A 53 -0.096 6.435 3.847 1.00 0.00 N ATOM 787 CA THR A 53 -0.619 5.093 4.113 1.00 0.00 C ATOM 788 C THR A 53 0.081 4.035 3.239 1.00 0.00 C ATOM 789 O THR A 53 -0.524 3.049 2.826 1.00 0.00 O ATOM 790 CB THR A 53 -2.153 5.133 3.988 1.00 0.00 C ATOM 791 OG1 THR A 53 -2.637 6.247 4.708 1.00 0.00 O ATOM 792 CG2 THR A 53 -2.872 3.892 4.513 1.00 0.00 C ATOM 0 H THR A 53 0.450 6.834 4.610 1.00 0.00 H new ATOM 0 HA THR A 53 -0.392 4.779 5.132 1.00 0.00 H new ATOM 0 HB THR A 53 -2.362 5.190 2.920 1.00 0.00 H new ATOM 0 HG1 THR A 53 -3.614 6.285 4.635 1.00 0.00 H new ATOM 0 HG21 THR A 53 -3.947 4.012 4.383 1.00 0.00 H new ATOM 0 HG22 THR A 53 -2.535 3.015 3.960 1.00 0.00 H new ATOM 0 HG23 THR A 53 -2.647 3.762 5.572 1.00 0.00 H new ATOM 800 N LYS A 54 1.375 4.261 2.969 1.00 0.00 N ATOM 801 CA LYS A 54 2.323 3.381 2.277 1.00 0.00 C ATOM 802 C LYS A 54 2.003 2.982 0.829 1.00 0.00 C ATOM 803 O LYS A 54 2.892 3.070 -0.014 1.00 0.00 O ATOM 804 CB LYS A 54 2.558 2.105 3.096 1.00 0.00 C ATOM 805 CG LYS A 54 3.205 2.366 4.458 1.00 0.00 C ATOM 806 CD LYS A 54 3.591 1.019 5.083 1.00 0.00 C ATOM 807 CE LYS A 54 4.318 1.207 6.419 1.00 0.00 C ATOM 808 NZ LYS A 54 4.924 -0.055 6.883 1.00 0.00 N1+ ATOM 0 H LYS A 54 1.819 5.134 3.252 1.00 0.00 H new ATOM 0 HA LYS A 54 3.213 4.005 2.198 1.00 0.00 H new ATOM 0 HB2 LYS A 54 1.605 1.598 3.246 1.00 0.00 H new ATOM 0 HB3 LYS A 54 3.193 1.427 2.525 1.00 0.00 H new ATOM 0 HG2 LYS A 54 4.087 2.996 4.343 1.00 0.00 H new ATOM 0 HG3 LYS A 54 2.513 2.901 5.109 1.00 0.00 H new ATOM 0 HD2 LYS A 54 2.695 0.418 5.237 1.00 0.00 H new ATOM 0 HD3 LYS A 54 4.231 0.467 4.394 1.00 0.00 H new ATOM 0 HE2 LYS A 54 5.093 1.966 6.310 1.00 0.00 H new ATOM 0 HE3 LYS A 54 3.616 1.573 7.169 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 5.408 0.105 7.789 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 4.181 -0.771 7.010 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 5.611 -0.390 6.178 1.00 0.00 H new ATOM 822 N LYS A 55 0.778 2.552 0.508 1.00 0.00 N ATOM 823 CA LYS A 55 0.475 1.954 -0.794 1.00 0.00 C ATOM 824 C LYS A 55 0.864 2.867 -1.955 1.00 0.00 C ATOM 825 O LYS A 55 1.616 2.464 -2.839 1.00 0.00 O ATOM 826 CB LYS A 55 -1.024 1.642 -0.883 1.00 0.00 C ATOM 827 CG LYS A 55 -1.442 0.509 0.050 1.00 0.00 C ATOM 828 CD LYS A 55 -2.921 0.206 -0.216 1.00 0.00 C ATOM 829 CE LYS A 55 -3.347 -1.128 0.394 1.00 0.00 C ATOM 830 NZ LYS A 55 -3.237 -1.121 1.862 1.00 0.00 N1+ ATOM 0 H LYS A 55 -0.023 2.608 1.137 1.00 0.00 H new ATOM 0 HA LYS A 55 1.063 1.040 -0.875 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -1.593 2.539 -0.638 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -1.276 1.375 -1.909 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -0.832 -0.377 -0.128 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -1.292 0.796 1.091 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -3.536 1.006 0.196 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -3.100 0.188 -1.291 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -4.376 -1.346 0.108 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -2.727 -1.927 -0.013 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -3.583 -2.026 2.240 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -2.242 -0.989 2.135 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -3.808 -0.343 2.249 1.00 0.00 H new ATOM 844 N LYS A 56 0.346 4.098 -1.948 1.00 0.00 N ATOM 845 CA LYS A 56 0.567 5.071 -3.010 1.00 0.00 C ATOM 846 C LYS A 56 2.053 5.312 -3.269 1.00 0.00 C ATOM 847 O LYS A 56 2.446 5.504 -4.416 1.00 0.00 O ATOM 848 CB LYS A 56 -0.155 6.357 -2.627 1.00 0.00 C ATOM 849 CG LYS A 56 -0.006 7.354 -3.773 1.00 0.00 C ATOM 850 CD LYS A 56 -0.839 8.599 -3.512 1.00 0.00 C ATOM 851 CE LYS A 56 -0.818 9.418 -4.798 1.00 0.00 C ATOM 852 NZ LYS A 56 -1.643 10.636 -4.675 1.00 0.00 N1+ ATOM 0 H LYS A 56 -0.245 4.447 -1.194 1.00 0.00 H new ATOM 0 HA LYS A 56 0.166 4.685 -3.947 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -1.209 6.157 -2.433 1.00 0.00 H new ATOM 0 HB3 LYS A 56 0.265 6.769 -1.709 1.00 0.00 H new ATOM 0 HG2 LYS A 56 1.042 7.629 -3.889 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -0.319 6.890 -4.708 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -1.860 8.331 -3.240 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -0.428 9.173 -2.681 1.00 0.00 H new ATOM 0 HE2 LYS A 56 0.209 9.695 -5.038 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -1.186 8.810 -5.624 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -1.608 11.171 -5.566 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -2.627 10.369 -4.470 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -1.276 11.227 -3.902 1.00 0.00 H new ATOM 866 N ALA A 57 2.876 5.306 -2.218 1.00 0.00 N ATOM 867 CA ALA A 57 4.312 5.496 -2.366 1.00 0.00 C ATOM 868 C ALA A 57 4.892 4.471 -3.345 1.00 0.00 C ATOM 869 O ALA A 57 5.406 4.842 -4.400 1.00 0.00 O ATOM 870 CB ALA A 57 4.966 5.397 -0.986 1.00 0.00 C ATOM 0 H ALA A 57 2.567 5.171 -1.255 1.00 0.00 H new ATOM 0 HA ALA A 57 4.518 6.482 -2.782 1.00 0.00 H new ATOM 0 HB1 ALA A 57 6.043 5.538 -1.083 1.00 0.00 H new ATOM 0 HB2 ALA A 57 4.557 6.168 -0.333 1.00 0.00 H new ATOM 0 HB3 ALA A 57 4.765 4.415 -0.558 1.00 0.00 H new ATOM 876 N LYS A 58 4.803 3.182 -2.992 1.00 0.00 N ATOM 877 CA LYS A 58 5.210 2.082 -3.857 1.00 0.00 C ATOM 878 C LYS A 58 4.517 2.113 -5.218 1.00 0.00 C ATOM 879 O LYS A 58 5.153 1.823 -6.228 1.00 0.00 O ATOM 880 CB LYS A 58 5.020 0.759 -3.105 1.00 0.00 C ATOM 881 CG LYS A 58 4.800 -0.452 -4.011 1.00 0.00 C ATOM 882 CD LYS A 58 4.771 -1.720 -3.157 1.00 0.00 C ATOM 883 CE LYS A 58 4.824 -2.947 -4.068 1.00 0.00 C ATOM 884 NZ LYS A 58 5.077 -4.179 -3.298 1.00 0.00 N1+ ATOM 0 H LYS A 58 4.442 2.877 -2.088 1.00 0.00 H new ATOM 0 HA LYS A 58 6.268 2.190 -4.095 1.00 0.00 H new ATOM 0 HB2 LYS A 58 5.897 0.579 -2.483 1.00 0.00 H new ATOM 0 HB3 LYS A 58 4.167 0.855 -2.433 1.00 0.00 H new ATOM 0 HG2 LYS A 58 3.863 -0.346 -4.558 1.00 0.00 H new ATOM 0 HG3 LYS A 58 5.597 -0.516 -4.752 1.00 0.00 H new ATOM 0 HD2 LYS A 58 5.616 -1.728 -2.469 1.00 0.00 H new ATOM 0 HD3 LYS A 58 3.866 -1.743 -2.550 1.00 0.00 H new ATOM 0 HE2 LYS A 58 3.882 -3.041 -4.609 1.00 0.00 H new ATOM 0 HE3 LYS A 58 5.608 -2.815 -4.814 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 5.107 -4.993 -3.945 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 5.987 -4.097 -2.802 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 4.315 -4.317 -2.604 1.00 0.00 H new ATOM 898 N LEU A 59 3.228 2.451 -5.258 1.00 0.00 N ATOM 899 CA LEU A 59 2.485 2.542 -6.506 1.00 0.00 C ATOM 900 C LEU A 59 3.160 3.492 -7.491 1.00 0.00 C ATOM 901 O LEU A 59 3.666 3.081 -8.531 1.00 0.00 O ATOM 902 CB LEU A 59 1.044 2.962 -6.182 1.00 0.00 C ATOM 903 CG LEU A 59 0.087 2.943 -7.381 1.00 0.00 C ATOM 904 CD1 LEU A 59 0.227 4.178 -8.266 1.00 0.00 C ATOM 905 CD2 LEU A 59 0.350 1.722 -8.247 1.00 0.00 C ATOM 0 H LEU A 59 2.676 2.668 -4.428 1.00 0.00 H new ATOM 0 HA LEU A 59 2.468 1.570 -6.999 1.00 0.00 H new ATOM 0 HB2 LEU A 59 0.652 2.300 -5.410 1.00 0.00 H new ATOM 0 HB3 LEU A 59 1.059 3.968 -5.762 1.00 0.00 H new ATOM 0 HG LEU A 59 -0.920 2.922 -6.964 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -0.474 4.111 -9.098 1.00 0.00 H new ATOM 0 HD12 LEU A 59 0.010 5.072 -7.681 1.00 0.00 H new ATOM 0 HD13 LEU A 59 1.245 4.235 -8.652 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -0.336 1.722 -9.094 1.00 0.00 H new ATOM 0 HD22 LEU A 59 1.377 1.749 -8.612 1.00 0.00 H new ATOM 0 HD23 LEU A 59 0.199 0.818 -7.657 1.00 0.00 H new ATOM 917 N HIS A 60 3.173 4.783 -7.158 1.00 0.00 N ATOM 918 CA HIS A 60 3.797 5.785 -8.000 1.00 0.00 C ATOM 919 C HIS A 60 5.265 5.460 -8.289 1.00 0.00 C ATOM 920 O HIS A 60 5.752 5.721 -9.388 1.00 0.00 O ATOM 921 CB HIS A 60 3.631 7.173 -7.386 1.00 0.00 C ATOM 922 CG HIS A 60 3.232 8.201 -8.412 1.00 0.00 C ATOM 923 ND1 HIS A 60 3.912 8.473 -9.603 1.00 0.00 N ATOM 924 CD2 HIS A 60 2.137 9.012 -8.320 1.00 0.00 C ATOM 925 CE1 HIS A 60 3.199 9.443 -10.199 1.00 0.00 C ATOM 926 NE2 HIS A 60 2.133 9.788 -9.456 1.00 0.00 N ATOM 0 H HIS A 60 2.754 5.153 -6.305 1.00 0.00 H new ATOM 0 HA HIS A 60 3.288 5.778 -8.964 1.00 0.00 H new ATOM 0 HB2 HIS A 60 2.877 7.134 -6.600 1.00 0.00 H new ATOM 0 HB3 HIS A 60 4.566 7.475 -6.915 1.00 0.00 H new ATOM 0 HD2 HIS A 60 1.417 9.039 -7.515 1.00 0.00 H new ATOM 0 HE1 HIS A 60 3.449 9.888 -11.151 1.00 0.00 H new ATOM 0 HE2 HIS A 60 1.442 10.500 -9.693 1.00 0.00 H new ATOM 934 N ALA A 61 5.982 4.893 -7.314 1.00 0.00 N ATOM 935 CA ALA A 61 7.350 4.445 -7.533 1.00 0.00 C ATOM 936 C ALA A 61 7.416 3.465 -8.705 1.00 0.00 C ATOM 937 O ALA A 61 8.254 3.621 -9.591 1.00 0.00 O ATOM 938 CB ALA A 61 7.905 3.835 -6.246 1.00 0.00 C ATOM 0 H ALA A 61 5.633 4.736 -6.368 1.00 0.00 H new ATOM 0 HA ALA A 61 7.973 5.300 -7.797 1.00 0.00 H new ATOM 0 HB1 ALA A 61 8.929 3.501 -6.414 1.00 0.00 H new ATOM 0 HB2 ALA A 61 7.893 4.584 -5.454 1.00 0.00 H new ATOM 0 HB3 ALA A 61 7.290 2.985 -5.951 1.00 0.00 H new ATOM 944 N ALA A 62 6.533 2.456 -8.701 1.00 0.00 N ATOM 945 CA ALA A 62 6.425 1.473 -9.766 1.00 0.00 C ATOM 946 C ALA A 62 6.205 2.150 -11.110 1.00 0.00 C ATOM 947 O ALA A 62 6.876 1.838 -12.087 1.00 0.00 O ATOM 948 CB ALA A 62 5.255 0.535 -9.473 1.00 0.00 C ATOM 0 H ALA A 62 5.868 2.306 -7.942 1.00 0.00 H new ATOM 0 HA ALA A 62 7.356 0.908 -9.811 1.00 0.00 H new ATOM 0 HB1 ALA A 62 5.172 -0.203 -10.271 1.00 0.00 H new ATOM 0 HB2 ALA A 62 5.425 0.026 -8.524 1.00 0.00 H new ATOM 0 HB3 ALA A 62 4.332 1.112 -9.415 1.00 0.00 H new ATOM 954 N GLU A 63 5.255 3.087 -11.141 1.00 0.00 N ATOM 955 CA GLU A 63 4.931 3.862 -12.332 1.00 0.00 C ATOM 956 C GLU A 63 6.165 4.564 -12.896 1.00 0.00 C ATOM 957 O GLU A 63 6.574 4.313 -14.032 1.00 0.00 O ATOM 958 CB GLU A 63 3.861 4.899 -11.975 1.00 0.00 C ATOM 959 CG GLU A 63 2.516 4.247 -11.655 1.00 0.00 C ATOM 960 CD GLU A 63 1.677 4.102 -12.921 1.00 0.00 C ATOM 961 OE1 GLU A 63 2.230 3.585 -13.920 1.00 0.00 O ATOM 962 OE2 GLU A 63 0.492 4.509 -12.880 1.00 0.00 O1- ATOM 0 H GLU A 63 4.686 3.329 -10.330 1.00 0.00 H new ATOM 0 HA GLU A 63 4.558 3.182 -13.098 1.00 0.00 H new ATOM 0 HB2 GLU A 63 4.194 5.483 -11.117 1.00 0.00 H new ATOM 0 HB3 GLU A 63 3.738 5.594 -12.806 1.00 0.00 H new ATOM 0 HG2 GLU A 63 2.678 3.268 -11.205 1.00 0.00 H new ATOM 0 HG3 GLU A 63 1.978 4.849 -10.923 1.00 0.00 H new ATOM 969 N LYS A 64 6.764 5.450 -12.098 1.00 0.00 N ATOM 970 CA LYS A 64 7.939 6.204 -12.523 1.00 0.00 C ATOM 971 C LYS A 64 9.059 5.285 -12.981 1.00 0.00 C ATOM 972 O LYS A 64 9.550 5.406 -14.103 1.00 0.00 O ATOM 973 CB LYS A 64 8.467 7.066 -11.372 1.00 0.00 C ATOM 974 CG LYS A 64 7.547 8.224 -10.999 1.00 0.00 C ATOM 975 CD LYS A 64 8.248 9.024 -9.901 1.00 0.00 C ATOM 976 CE LYS A 64 7.453 10.270 -9.510 1.00 0.00 C ATOM 977 NZ LYS A 64 6.229 9.923 -8.764 1.00 0.00 N1+ ATOM 0 H LYS A 64 6.451 5.662 -11.151 1.00 0.00 H new ATOM 0 HA LYS A 64 7.628 6.833 -13.357 1.00 0.00 H new ATOM 0 HB2 LYS A 64 8.615 6.435 -10.496 1.00 0.00 H new ATOM 0 HB3 LYS A 64 9.444 7.464 -11.647 1.00 0.00 H new ATOM 0 HG2 LYS A 64 7.350 8.853 -11.867 1.00 0.00 H new ATOM 0 HG3 LYS A 64 6.584 7.853 -10.649 1.00 0.00 H new ATOM 0 HD2 LYS A 64 8.388 8.392 -9.024 1.00 0.00 H new ATOM 0 HD3 LYS A 64 9.240 9.318 -10.243 1.00 0.00 H new ATOM 0 HE2 LYS A 64 8.077 10.924 -8.901 1.00 0.00 H new ATOM 0 HE3 LYS A 64 7.187 10.828 -10.407 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 5.681 10.787 -8.575 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 5.654 9.265 -9.328 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 6.488 9.473 -7.863 1.00 0.00 H new ATOM 991 N ALA A 65 9.464 4.362 -12.106 1.00 0.00 N ATOM 992 CA ALA A 65 10.522 3.422 -12.420 1.00 0.00 C ATOM 993 C ALA A 65 10.212 2.646 -13.695 1.00 0.00 C ATOM 994 O ALA A 65 11.122 2.387 -14.474 1.00 0.00 O ATOM 995 CB ALA A 65 10.764 2.507 -11.233 1.00 0.00 C ATOM 0 H ALA A 65 9.068 4.252 -11.172 1.00 0.00 H new ATOM 0 HA ALA A 65 11.442 3.973 -12.613 1.00 0.00 H new ATOM 0 HB1 ALA A 65 11.560 1.802 -11.473 1.00 0.00 H new ATOM 0 HB2 ALA A 65 11.056 3.103 -10.368 1.00 0.00 H new ATOM 0 HB3 ALA A 65 9.850 1.958 -11.004 1.00 0.00 H new ATOM 1001 N LEU A 66 8.950 2.266 -13.916 1.00 0.00 N ATOM 1002 CA LEU A 66 8.558 1.623 -15.163 1.00 0.00 C ATOM 1003 C LEU A 66 8.961 2.512 -16.335 1.00 0.00 C ATOM 1004 O LEU A 66 9.587 2.029 -17.279 1.00 0.00 O ATOM 1005 CB LEU A 66 7.050 1.337 -15.148 1.00 0.00 C ATOM 1006 CG LEU A 66 6.441 1.173 -16.546 1.00 0.00 C ATOM 1007 CD1 LEU A 66 6.968 -0.069 -17.262 1.00 0.00 C ATOM 1008 CD2 LEU A 66 4.928 1.049 -16.402 1.00 0.00 C ATOM 0 H LEU A 66 8.190 2.394 -13.248 1.00 0.00 H new ATOM 0 HA LEU A 66 9.070 0.667 -15.274 1.00 0.00 H new ATOM 0 HB2 LEU A 66 6.867 0.430 -14.573 1.00 0.00 H new ATOM 0 HB3 LEU A 66 6.540 2.150 -14.632 1.00 0.00 H new ATOM 0 HG LEU A 66 6.718 2.044 -17.140 1.00 0.00 H new ATOM 0 HD11 LEU A 66 6.509 -0.143 -18.248 1.00 0.00 H new ATOM 0 HD12 LEU A 66 8.050 0.005 -17.371 1.00 0.00 H new ATOM 0 HD13 LEU A 66 6.722 -0.957 -16.679 1.00 0.00 H new ATOM 0 HD21 LEU A 66 4.477 0.931 -17.387 1.00 0.00 H new ATOM 0 HD22 LEU A 66 4.691 0.180 -15.788 1.00 0.00 H new ATOM 0 HD23 LEU A 66 4.533 1.947 -15.927 1.00 0.00 H new ATOM 1020 N ARG A 67 8.605 3.805 -16.281 1.00 0.00 N ATOM 1021 CA ARG A 67 8.902 4.712 -17.377 1.00 0.00 C ATOM 1022 C ARG A 67 10.398 4.680 -17.664 1.00 0.00 C ATOM 1023 O ARG A 67 10.813 4.415 -18.792 1.00 0.00 O ATOM 1024 CB ARG A 67 8.470 6.147 -17.046 1.00 0.00 C ATOM 1025 CG ARG A 67 7.005 6.320 -16.639 1.00 0.00 C ATOM 1026 CD ARG A 67 6.067 5.527 -17.545 1.00 0.00 C ATOM 1027 NE ARG A 67 4.667 5.934 -17.378 1.00 0.00 N ATOM 1028 CZ ARG A 67 3.820 5.422 -16.479 1.00 0.00 C ATOM 1029 NH1 ARG A 67 4.213 4.500 -15.604 1.00 0.00 N1+ ATOM 1030 NH2 ARG A 67 2.554 5.831 -16.447 1.00 0.00 N ATOM 0 H ARG A 67 8.117 4.233 -15.495 1.00 0.00 H new ATOM 0 HA ARG A 67 8.345 4.386 -18.255 1.00 0.00 H new ATOM 0 HB2 ARG A 67 9.099 6.519 -16.238 1.00 0.00 H new ATOM 0 HB3 ARG A 67 8.663 6.775 -17.916 1.00 0.00 H new ATOM 0 HG2 ARG A 67 6.874 5.995 -15.607 1.00 0.00 H new ATOM 0 HG3 ARG A 67 6.740 7.377 -16.677 1.00 0.00 H new ATOM 0 HD2 ARG A 67 6.363 5.666 -18.585 1.00 0.00 H new ATOM 0 HD3 ARG A 67 6.164 4.464 -17.326 1.00 0.00 H new ATOM 0 HE ARG A 67 4.313 6.664 -17.996 1.00 0.00 H new ATOM 0 HH11 ARG A 67 5.178 4.170 -15.610 1.00 0.00 H new ATOM 0 HH12 ARG A 67 3.549 4.124 -14.927 1.00 0.00 H new ATOM 0 HH21 ARG A 67 2.229 6.536 -17.109 1.00 0.00 H new ATOM 0 HH22 ARG A 67 1.909 5.440 -15.761 1.00 0.00 H new ATOM 1044 N SER A 68 11.198 4.950 -16.629 1.00 0.00 N ATOM 1045 CA SER A 68 12.645 4.958 -16.752 1.00 0.00 C ATOM 1046 C SER A 68 13.219 3.631 -17.242 1.00 0.00 C ATOM 1047 O SER A 68 13.949 3.585 -18.231 1.00 0.00 O ATOM 1048 CB SER A 68 13.274 5.343 -15.423 1.00 0.00 C ATOM 1049 OG SER A 68 14.673 5.435 -15.599 1.00 0.00 O ATOM 0 H SER A 68 10.857 5.167 -15.692 1.00 0.00 H new ATOM 0 HA SER A 68 12.891 5.699 -17.513 1.00 0.00 H new ATOM 0 HB2 SER A 68 12.873 6.295 -15.076 1.00 0.00 H new ATOM 0 HB3 SER A 68 13.036 4.600 -14.662 1.00 0.00 H new ATOM 0 HG SER A 68 15.088 5.740 -14.765 1.00 0.00 H new ATOM 1055 N PHE A 69 12.877 2.551 -16.538 1.00 0.00 N ATOM 1056 CA PHE A 69 13.402 1.212 -16.756 1.00 0.00 C ATOM 1057 C PHE A 69 13.206 0.740 -18.195 1.00 0.00 C ATOM 1058 O PHE A 69 14.085 0.080 -18.743 1.00 0.00 O ATOM 1059 CB PHE A 69 12.699 0.273 -15.772 1.00 0.00 C ATOM 1060 CG PHE A 69 13.124 -1.178 -15.774 1.00 0.00 C ATOM 1061 CD1 PHE A 69 14.426 -1.574 -16.123 1.00 0.00 C ATOM 1062 CD2 PHE A 69 12.180 -2.147 -15.403 1.00 0.00 C ATOM 1063 CE1 PHE A 69 14.783 -2.926 -16.040 1.00 0.00 C ATOM 1064 CE2 PHE A 69 12.531 -3.501 -15.362 1.00 0.00 C ATOM 1065 CZ PHE A 69 13.836 -3.892 -15.689 1.00 0.00 C ATOM 0 H PHE A 69 12.202 2.591 -15.774 1.00 0.00 H new ATOM 0 HA PHE A 69 14.479 1.214 -16.586 1.00 0.00 H new ATOM 0 HB2 PHE A 69 12.847 0.666 -14.766 1.00 0.00 H new ATOM 0 HB3 PHE A 69 11.629 0.311 -15.975 1.00 0.00 H new ATOM 0 HD1 PHE A 69 15.147 -0.841 -16.453 1.00 0.00 H new ATOM 0 HD2 PHE A 69 11.175 -1.846 -15.147 1.00 0.00 H new ATOM 0 HE1 PHE A 69 15.800 -3.225 -16.249 1.00 0.00 H new ATOM 0 HE2 PHE A 69 11.798 -4.242 -15.079 1.00 0.00 H new ATOM 0 HZ PHE A 69 14.109 -4.937 -15.670 1.00 0.00 H new ATOM 1075 N VAL A 70 12.066 1.072 -18.817 1.00 0.00 N ATOM 1076 CA VAL A 70 11.839 0.733 -20.221 1.00 0.00 C ATOM 1077 C VAL A 70 12.949 1.272 -21.128 1.00 0.00 C ATOM 1078 O VAL A 70 13.128 0.767 -22.238 1.00 0.00 O ATOM 1079 CB VAL A 70 10.448 1.215 -20.654 1.00 0.00 C ATOM 1080 CG1 VAL A 70 10.240 1.149 -22.167 1.00 0.00 C ATOM 1081 CG2 VAL A 70 9.392 0.330 -19.997 1.00 0.00 C ATOM 0 H VAL A 70 11.296 1.570 -18.371 1.00 0.00 H new ATOM 0 HA VAL A 70 11.871 -0.352 -20.325 1.00 0.00 H new ATOM 0 HB VAL A 70 10.361 2.257 -20.346 1.00 0.00 H new ATOM 0 HG11 VAL A 70 9.238 1.502 -22.412 1.00 0.00 H new ATOM 0 HG12 VAL A 70 10.979 1.778 -22.664 1.00 0.00 H new ATOM 0 HG13 VAL A 70 10.354 0.119 -22.505 1.00 0.00 H new ATOM 0 HG21 VAL A 70 8.399 0.664 -20.298 1.00 0.00 H new ATOM 0 HG22 VAL A 70 9.538 -0.704 -20.310 1.00 0.00 H new ATOM 0 HG23 VAL A 70 9.484 0.397 -18.913 1.00 0.00 H new ATOM 1091 N GLN A 71 13.695 2.290 -20.686 1.00 0.00 N ATOM 1092 CA GLN A 71 14.773 2.880 -21.472 1.00 0.00 C ATOM 1093 C GLN A 71 16.141 2.353 -21.033 1.00 0.00 C ATOM 1094 O GLN A 71 17.143 2.628 -21.695 1.00 0.00 O ATOM 1095 CB GLN A 71 14.726 4.407 -21.347 1.00 0.00 C ATOM 1096 CG GLN A 71 13.380 4.959 -21.825 1.00 0.00 C ATOM 1097 CD GLN A 71 13.343 6.481 -21.779 1.00 0.00 C ATOM 1098 OE1 GLN A 71 14.183 7.120 -21.148 1.00 0.00 O ATOM 1099 NE2 GLN A 71 12.364 7.080 -22.451 1.00 0.00 N ATOM 0 H GLN A 71 13.565 2.725 -19.773 1.00 0.00 H new ATOM 0 HA GLN A 71 14.630 2.596 -22.515 1.00 0.00 H new ATOM 0 HB2 GLN A 71 14.893 4.695 -20.309 1.00 0.00 H new ATOM 0 HB3 GLN A 71 15.532 4.848 -21.933 1.00 0.00 H new ATOM 0 HG2 GLN A 71 13.190 4.622 -22.844 1.00 0.00 H new ATOM 0 HG3 GLN A 71 12.581 4.557 -21.202 1.00 0.00 H new ATOM 0 HE21 GLN A 71 11.682 6.522 -22.965 1.00 0.00 H new ATOM 0 HE22 GLN A 71 12.295 8.098 -22.452 1.00 0.00 H new ATOM 1108 N PHE A 72 16.190 1.600 -19.930 1.00 0.00 N ATOM 1109 CA PHE A 72 17.412 0.967 -19.448 1.00 0.00 C ATOM 1110 C PHE A 72 17.074 -0.361 -18.762 1.00 0.00 C ATOM 1111 O PHE A 72 17.289 -0.508 -17.559 1.00 0.00 O ATOM 1112 CB PHE A 72 18.144 1.883 -18.464 1.00 0.00 C ATOM 1113 CG PHE A 72 18.372 3.298 -18.947 1.00 0.00 C ATOM 1114 CD1 PHE A 72 19.539 3.624 -19.653 1.00 0.00 C ATOM 1115 CD2 PHE A 72 17.412 4.290 -18.693 1.00 0.00 C ATOM 1116 CE1 PHE A 72 19.749 4.938 -20.097 1.00 0.00 C ATOM 1117 CE2 PHE A 72 17.619 5.602 -19.140 1.00 0.00 C ATOM 1118 CZ PHE A 72 18.789 5.926 -19.842 1.00 0.00 C ATOM 0 H PHE A 72 15.375 1.414 -19.346 1.00 0.00 H new ATOM 0 HA PHE A 72 18.064 0.781 -20.301 1.00 0.00 H new ATOM 0 HB2 PHE A 72 17.574 1.921 -17.535 1.00 0.00 H new ATOM 0 HB3 PHE A 72 19.110 1.437 -18.227 1.00 0.00 H new ATOM 0 HD1 PHE A 72 20.277 2.862 -19.855 1.00 0.00 H new ATOM 0 HD2 PHE A 72 16.511 4.041 -18.152 1.00 0.00 H new ATOM 0 HE1 PHE A 72 20.651 5.188 -20.636 1.00 0.00 H new ATOM 0 HE2 PHE A 72 16.878 6.363 -18.944 1.00 0.00 H new ATOM 0 HZ PHE A 72 18.950 6.937 -20.186 1.00 0.00 H new ATOM 1128 N PRO A 73 16.545 -1.332 -19.515 1.00 0.00 N ATOM 1129 CA PRO A 73 16.163 -2.631 -19.010 1.00 0.00 C ATOM 1130 C PRO A 73 17.393 -3.478 -18.686 1.00 0.00 C ATOM 1131 O PRO A 73 18.531 -3.056 -18.897 1.00 0.00 O ATOM 1132 CB PRO A 73 15.314 -3.259 -20.107 1.00 0.00 C ATOM 1133 CG PRO A 73 15.902 -2.648 -21.376 1.00 0.00 C ATOM 1134 CD PRO A 73 16.273 -1.234 -20.929 1.00 0.00 C ATOM 0 HA PRO A 73 15.606 -2.557 -18.076 1.00 0.00 H new ATOM 0 HB2 PRO A 73 15.392 -4.346 -20.107 1.00 0.00 H new ATOM 0 HB3 PRO A 73 14.258 -3.015 -19.992 1.00 0.00 H new ATOM 0 HG2 PRO A 73 16.772 -3.203 -21.727 1.00 0.00 H new ATOM 0 HG3 PRO A 73 15.180 -2.638 -22.192 1.00 0.00 H new ATOM 0 HD2 PRO A 73 17.145 -0.868 -21.471 1.00 0.00 H new ATOM 0 HD3 PRO A 73 15.459 -0.535 -21.124 1.00 0.00 H new