USER MOD reduce.3.24.130724 H: found=0, std=0, add=427, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 429 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 2 THR OG1 : rot 20:sc= 0.434 USER MOD Single : A 3 HIS : no HE2:sc= -0.167 K(o=-0.17,f=-1.8) USER MOD Single : A 4 HIS : no HD1:sc= 0.685 K(o=0.69,f=-5.6!) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0.00636 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 20:sc= 0.525 USER MOD Single : A 24 ASN : amide:sc= 0.638 K(o=0.64,f=-6.9!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot -25:sc= -0.209 USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 THR OG1 : rot 11:sc= 0.889 USER MOD Single : A 48 GLN :FLIP amide:sc= -1.42 F(o=-2.5,f=-1.4) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 SER OG : rot -123:sc= 0.403 USER MOD Single : A 63 THR OG1 : rot -60:sc= 1.1 USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 20 N THR A 2 13.356 6.317 12.340 1.00 0.00 N ATOM 21 CA THR A 2 12.039 6.512 11.740 1.00 0.00 C ATOM 22 C THR A 2 11.831 5.610 10.521 1.00 0.00 C ATOM 23 O THR A 2 10.800 5.675 9.852 1.00 0.00 O ATOM 24 CB THR A 2 11.857 7.990 11.338 1.00 0.00 C ATOM 25 OG1 THR A 2 12.398 8.825 12.372 1.00 0.00 O ATOM 26 CG2 THR A 2 10.389 8.339 11.135 1.00 0.00 C ATOM 0 HA THR A 2 11.291 6.240 12.485 1.00 0.00 H new ATOM 0 HB THR A 2 12.379 8.154 10.395 1.00 0.00 H new ATOM 0 HG1 THR A 2 13.019 8.303 12.922 1.00 0.00 H new ATOM 0 HG21 THR A 2 10.300 9.388 10.853 1.00 0.00 H new ATOM 0 HG22 THR A 2 9.972 7.714 10.345 1.00 0.00 H new ATOM 0 HG23 THR A 2 9.842 8.165 12.062 1.00 0.00 H new ATOM 34 N HIS A 3 12.805 4.762 10.234 1.00 0.00 N ATOM 35 CA HIS A 3 12.684 3.837 9.116 1.00 0.00 C ATOM 36 C HIS A 3 12.032 2.541 9.560 1.00 0.00 C ATOM 37 O HIS A 3 12.649 1.731 10.250 1.00 0.00 O ATOM 38 CB HIS A 3 14.046 3.548 8.490 1.00 0.00 C ATOM 39 CG HIS A 3 14.550 4.663 7.640 1.00 0.00 C ATOM 40 ND1 HIS A 3 15.361 5.665 8.117 1.00 0.00 N ATOM 41 CD2 HIS A 3 14.326 4.947 6.341 1.00 0.00 C ATOM 42 CE1 HIS A 3 15.617 6.517 7.145 1.00 0.00 C ATOM 43 NE2 HIS A 3 14.999 6.104 6.055 1.00 0.00 N ATOM 0 H HIS A 3 13.680 4.694 10.753 1.00 0.00 H new ATOM 0 HA HIS A 3 12.053 4.309 8.363 1.00 0.00 H new ATOM 0 HB2 HIS A 3 14.768 3.349 9.282 1.00 0.00 H new ATOM 0 HB3 HIS A 3 13.977 2.643 7.887 1.00 0.00 H new ATOM 0 HD1 HIS A 3 15.710 5.738 9.073 1.00 0.00 H new ATOM 0 HD2 HIS A 3 13.727 4.369 5.654 1.00 0.00 H new ATOM 0 HE1 HIS A 3 16.229 7.403 7.227 1.00 0.00 H new ATOM 52 N HIS A 4 10.781 2.354 9.171 1.00 0.00 N ATOM 53 CA HIS A 4 10.059 1.135 9.502 1.00 0.00 C ATOM 54 C HIS A 4 10.085 0.176 8.329 1.00 0.00 C ATOM 55 O HIS A 4 9.707 0.537 7.215 1.00 0.00 O ATOM 56 CB HIS A 4 8.603 1.434 9.877 1.00 0.00 C ATOM 57 CG HIS A 4 7.839 0.223 10.307 1.00 0.00 C ATOM 58 ND1 HIS A 4 8.176 -0.540 11.403 1.00 0.00 N ATOM 59 CD2 HIS A 4 6.757 -0.359 9.764 1.00 0.00 C ATOM 60 CE1 HIS A 4 7.332 -1.551 11.508 1.00 0.00 C ATOM 61 NE2 HIS A 4 6.458 -1.464 10.523 1.00 0.00 N ATOM 0 H HIS A 4 10.245 3.029 8.626 1.00 0.00 H new ATOM 0 HA HIS A 4 10.554 0.681 10.361 1.00 0.00 H new ATOM 0 HB2 HIS A 4 8.587 2.169 10.682 1.00 0.00 H new ATOM 0 HB3 HIS A 4 8.101 1.886 9.022 1.00 0.00 H new ATOM 0 HD2 HIS A 4 6.220 -0.020 8.890 1.00 0.00 H new ATOM 0 HE1 HIS A 4 7.354 -2.317 12.269 1.00 0.00 H new ATOM 0 HE2 HIS A 4 5.688 -2.111 10.353 1.00 0.00 H new ATOM 70 N THR A 5 10.527 -1.037 8.582 1.00 0.00 N ATOM 71 CA THR A 5 10.517 -2.070 7.572 1.00 0.00 C ATOM 72 C THR A 5 9.865 -3.329 8.129 1.00 0.00 C ATOM 73 O THR A 5 10.043 -3.658 9.302 1.00 0.00 O ATOM 74 CB THR A 5 11.941 -2.409 7.103 1.00 0.00 C ATOM 75 OG1 THR A 5 12.727 -1.210 7.019 1.00 0.00 O ATOM 76 CG2 THR A 5 11.918 -3.093 5.743 1.00 0.00 C ATOM 0 H THR A 5 10.900 -1.332 9.485 1.00 0.00 H new ATOM 0 HA THR A 5 9.950 -1.697 6.719 1.00 0.00 H new ATOM 0 HB THR A 5 12.384 -3.090 7.830 1.00 0.00 H new ATOM 0 HG1 THR A 5 13.634 -1.433 6.721 1.00 0.00 H new ATOM 0 HG21 THR A 5 12.938 -3.322 5.434 1.00 0.00 H new ATOM 0 HG22 THR A 5 11.343 -4.016 5.810 1.00 0.00 H new ATOM 0 HG23 THR A 5 11.457 -2.431 5.010 1.00 0.00 H new ATOM 84 N GLU A 6 9.092 -4.005 7.304 1.00 0.00 N ATOM 85 CA GLU A 6 8.460 -5.257 7.694 1.00 0.00 C ATOM 86 C GLU A 6 8.074 -6.056 6.460 1.00 0.00 C ATOM 87 O GLU A 6 7.999 -5.511 5.359 1.00 0.00 O ATOM 88 CB GLU A 6 7.229 -5.013 8.580 1.00 0.00 C ATOM 89 CG GLU A 6 6.147 -4.163 7.936 1.00 0.00 C ATOM 90 CD GLU A 6 4.885 -4.122 8.774 1.00 0.00 C ATOM 91 OE1 GLU A 6 4.854 -3.383 9.783 1.00 0.00 O ATOM 92 OE2 GLU A 6 3.925 -4.846 8.436 1.00 0.00 O ATOM 0 H GLU A 6 8.883 -3.708 6.351 1.00 0.00 H new ATOM 0 HA GLU A 6 9.181 -5.829 8.278 1.00 0.00 H new ATOM 0 HB2 GLU A 6 6.800 -5.976 8.857 1.00 0.00 H new ATOM 0 HB3 GLU A 6 7.551 -4.530 9.503 1.00 0.00 H new ATOM 0 HG2 GLU A 6 6.520 -3.149 7.792 1.00 0.00 H new ATOM 0 HG3 GLU A 6 5.914 -4.560 6.948 1.00 0.00 H new ATOM 99 N VAL A 7 7.844 -7.344 6.646 1.00 0.00 N ATOM 100 CA VAL A 7 7.482 -8.223 5.547 1.00 0.00 C ATOM 101 C VAL A 7 6.049 -8.717 5.699 1.00 0.00 C ATOM 102 O VAL A 7 5.667 -9.224 6.754 1.00 0.00 O ATOM 103 CB VAL A 7 8.442 -9.430 5.460 1.00 0.00 C ATOM 104 CG1 VAL A 7 8.002 -10.409 4.382 1.00 0.00 C ATOM 105 CG2 VAL A 7 9.864 -8.962 5.200 1.00 0.00 C ATOM 0 H VAL A 7 7.902 -7.807 7.553 1.00 0.00 H new ATOM 0 HA VAL A 7 7.563 -7.646 4.626 1.00 0.00 H new ATOM 0 HB VAL A 7 8.413 -9.949 6.418 1.00 0.00 H new ATOM 0 HG11 VAL A 7 8.698 -11.247 4.346 1.00 0.00 H new ATOM 0 HG12 VAL A 7 7.002 -10.777 4.611 1.00 0.00 H new ATOM 0 HG13 VAL A 7 7.990 -9.905 3.416 1.00 0.00 H new ATOM 0 HG21 VAL A 7 10.526 -9.826 5.142 1.00 0.00 H new ATOM 0 HG22 VAL A 7 9.900 -8.413 4.259 1.00 0.00 H new ATOM 0 HG23 VAL A 7 10.187 -8.311 6.012 1.00 0.00 H new ATOM 115 N PHE A 8 5.252 -8.540 4.657 1.00 0.00 N ATOM 116 CA PHE A 8 3.887 -9.034 4.652 1.00 0.00 C ATOM 117 C PHE A 8 3.717 -10.055 3.538 1.00 0.00 C ATOM 118 O PHE A 8 3.712 -9.701 2.362 1.00 0.00 O ATOM 119 CB PHE A 8 2.899 -7.884 4.445 1.00 0.00 C ATOM 120 CG PHE A 8 1.479 -8.257 4.745 1.00 0.00 C ATOM 121 CD1 PHE A 8 1.067 -8.466 6.052 1.00 0.00 C ATOM 122 CD2 PHE A 8 0.556 -8.395 3.725 1.00 0.00 C ATOM 123 CE1 PHE A 8 -0.240 -8.805 6.335 1.00 0.00 C ATOM 124 CE2 PHE A 8 -0.753 -8.733 4.002 1.00 0.00 C ATOM 125 CZ PHE A 8 -1.152 -8.938 5.308 1.00 0.00 C ATOM 0 H PHE A 8 5.529 -8.057 3.803 1.00 0.00 H new ATOM 0 HA PHE A 8 3.683 -9.502 5.615 1.00 0.00 H new ATOM 0 HB2 PHE A 8 3.189 -7.047 5.080 1.00 0.00 H new ATOM 0 HB3 PHE A 8 2.966 -7.539 3.413 1.00 0.00 H new ATOM 0 HD1 PHE A 8 1.778 -8.362 6.858 1.00 0.00 H new ATOM 0 HD2 PHE A 8 0.862 -8.237 2.702 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -0.549 -8.966 7.357 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -1.466 -8.837 3.197 1.00 0.00 H new ATOM 0 HZ PHE A 8 -2.176 -9.202 5.525 1.00 0.00 H new ATOM 135 N GLU A 9 3.608 -11.324 3.920 1.00 0.00 N ATOM 136 CA GLU A 9 3.412 -12.425 2.971 1.00 0.00 C ATOM 137 C GLU A 9 4.498 -12.454 1.889 1.00 0.00 C ATOM 138 O GLU A 9 4.317 -13.056 0.832 1.00 0.00 O ATOM 139 CB GLU A 9 2.025 -12.332 2.324 1.00 0.00 C ATOM 140 CG GLU A 9 0.879 -12.483 3.314 1.00 0.00 C ATOM 141 CD GLU A 9 0.959 -13.774 4.104 1.00 0.00 C ATOM 142 OE1 GLU A 9 0.564 -14.835 3.569 1.00 0.00 O ATOM 143 OE2 GLU A 9 1.419 -13.738 5.266 1.00 0.00 O ATOM 0 H GLU A 9 3.652 -11.622 4.894 1.00 0.00 H new ATOM 0 HA GLU A 9 3.486 -13.355 3.535 1.00 0.00 H new ATOM 0 HB2 GLU A 9 1.933 -11.371 1.818 1.00 0.00 H new ATOM 0 HB3 GLU A 9 1.938 -13.104 1.559 1.00 0.00 H new ATOM 0 HG2 GLU A 9 0.885 -11.638 4.003 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -0.068 -12.448 2.776 1.00 0.00 H new ATOM 150 N GLY A 10 5.632 -11.822 2.167 1.00 0.00 N ATOM 151 CA GLY A 10 6.719 -11.786 1.208 1.00 0.00 C ATOM 152 C GLY A 10 7.055 -10.374 0.769 1.00 0.00 C ATOM 153 O GLY A 10 8.203 -10.077 0.447 1.00 0.00 O ATOM 0 H GLY A 10 5.818 -11.333 3.042 1.00 0.00 H new ATOM 0 HA2 GLY A 10 7.603 -12.247 1.648 1.00 0.00 H new ATOM 0 HA3 GLY A 10 6.450 -12.381 0.335 1.00 0.00 H new ATOM 157 N GLY A 11 6.057 -9.500 0.777 1.00 0.00 N ATOM 158 CA GLY A 11 6.263 -8.135 0.336 1.00 0.00 C ATOM 159 C GLY A 11 6.887 -7.282 1.416 1.00 0.00 C ATOM 160 O GLY A 11 6.477 -7.343 2.576 1.00 0.00 O ATOM 0 H GLY A 11 5.107 -9.713 1.082 1.00 0.00 H new ATOM 0 HA2 GLY A 11 6.904 -8.131 -0.545 1.00 0.00 H new ATOM 0 HA3 GLY A 11 5.308 -7.702 0.038 1.00 0.00 H new ATOM 164 N THR A 12 7.880 -6.495 1.044 1.00 0.00 N ATOM 165 CA THR A 12 8.598 -5.679 2.002 1.00 0.00 C ATOM 166 C THR A 12 8.052 -4.256 2.042 1.00 0.00 C ATOM 167 O THR A 12 7.965 -3.580 1.014 1.00 0.00 O ATOM 168 CB THR A 12 10.102 -5.645 1.683 1.00 0.00 C ATOM 169 OG1 THR A 12 10.575 -6.981 1.454 1.00 0.00 O ATOM 170 CG2 THR A 12 10.880 -5.021 2.832 1.00 0.00 C ATOM 0 H THR A 12 8.207 -6.405 0.082 1.00 0.00 H new ATOM 0 HA THR A 12 8.453 -6.135 2.981 1.00 0.00 H new ATOM 0 HB THR A 12 10.255 -5.041 0.789 1.00 0.00 H new ATOM 0 HG1 THR A 12 11.533 -6.958 1.249 1.00 0.00 H new ATOM 0 HG21 THR A 12 11.942 -5.006 2.587 1.00 0.00 H new ATOM 0 HG22 THR A 12 10.531 -4.001 2.996 1.00 0.00 H new ATOM 0 HG23 THR A 12 10.725 -5.608 3.737 1.00 0.00 H new ATOM 178 N ILE A 13 7.671 -3.819 3.234 1.00 0.00 N ATOM 179 CA ILE A 13 7.158 -2.475 3.433 1.00 0.00 C ATOM 180 C ILE A 13 8.254 -1.557 3.968 1.00 0.00 C ATOM 181 O ILE A 13 8.821 -1.806 5.033 1.00 0.00 O ATOM 182 CB ILE A 13 5.969 -2.469 4.421 1.00 0.00 C ATOM 183 CG1 ILE A 13 4.838 -3.357 3.894 1.00 0.00 C ATOM 184 CG2 ILE A 13 5.471 -1.049 4.655 1.00 0.00 C ATOM 185 CD1 ILE A 13 3.658 -3.463 4.837 1.00 0.00 C ATOM 0 H ILE A 13 7.709 -4.383 4.083 1.00 0.00 H new ATOM 0 HA ILE A 13 6.815 -2.111 2.464 1.00 0.00 H new ATOM 0 HB ILE A 13 6.310 -2.870 5.375 1.00 0.00 H new ATOM 0 HG12 ILE A 13 4.494 -2.963 2.938 1.00 0.00 H new ATOM 0 HG13 ILE A 13 5.231 -4.356 3.704 1.00 0.00 H new ATOM 0 HG21 ILE A 13 4.634 -1.067 5.353 1.00 0.00 H new ATOM 0 HG22 ILE A 13 6.277 -0.445 5.071 1.00 0.00 H new ATOM 0 HG23 ILE A 13 5.145 -0.617 3.709 1.00 0.00 H new ATOM 0 HD11 ILE A 13 2.897 -4.107 4.397 1.00 0.00 H new ATOM 0 HD12 ILE A 13 3.987 -3.886 5.786 1.00 0.00 H new ATOM 0 HD13 ILE A 13 3.239 -2.471 5.008 1.00 0.00 H new ATOM 197 N ASP A 14 8.544 -0.510 3.215 1.00 0.00 N ATOM 198 CA ASP A 14 9.508 0.503 3.617 1.00 0.00 C ATOM 199 C ASP A 14 8.792 1.818 3.878 1.00 0.00 C ATOM 200 O ASP A 14 8.077 2.326 3.008 1.00 0.00 O ATOM 201 CB ASP A 14 10.561 0.712 2.526 1.00 0.00 C ATOM 202 CG ASP A 14 11.663 -0.328 2.543 1.00 0.00 C ATOM 203 OD1 ASP A 14 12.626 -0.158 3.326 1.00 0.00 O ATOM 204 OD2 ASP A 14 11.596 -1.290 1.749 1.00 0.00 O ATOM 0 H ASP A 14 8.117 -0.337 2.305 1.00 0.00 H new ATOM 0 HA ASP A 14 10.004 0.163 4.526 1.00 0.00 H new ATOM 0 HB2 ASP A 14 10.072 0.696 1.552 1.00 0.00 H new ATOM 0 HB3 ASP A 14 11.004 1.701 2.644 1.00 0.00 H new ATOM 209 N ILE A 15 8.971 2.365 5.069 1.00 0.00 N ATOM 210 CA ILE A 15 8.354 3.640 5.415 1.00 0.00 C ATOM 211 C ILE A 15 9.411 4.733 5.534 1.00 0.00 C ATOM 212 O ILE A 15 10.328 4.649 6.355 1.00 0.00 O ATOM 213 CB ILE A 15 7.549 3.550 6.732 1.00 0.00 C ATOM 214 CG1 ILE A 15 6.409 2.538 6.576 1.00 0.00 C ATOM 215 CG2 ILE A 15 6.995 4.918 7.125 1.00 0.00 C ATOM 216 CD1 ILE A 15 5.563 2.371 7.824 1.00 0.00 C ATOM 0 H ILE A 15 9.535 1.951 5.811 1.00 0.00 H new ATOM 0 HA ILE A 15 7.662 3.891 4.611 1.00 0.00 H new ATOM 0 HB ILE A 15 8.217 3.215 7.526 1.00 0.00 H new ATOM 0 HG12 ILE A 15 5.767 2.852 5.753 1.00 0.00 H new ATOM 0 HG13 ILE A 15 6.830 1.571 6.301 1.00 0.00 H new ATOM 0 HG21 ILE A 15 6.433 4.829 8.054 1.00 0.00 H new ATOM 0 HG22 ILE A 15 7.819 5.618 7.265 1.00 0.00 H new ATOM 0 HG23 ILE A 15 6.338 5.284 6.337 1.00 0.00 H new ATOM 0 HD11 ILE A 15 4.777 1.639 7.636 1.00 0.00 H new ATOM 0 HD12 ILE A 15 6.191 2.026 8.646 1.00 0.00 H new ATOM 0 HD13 ILE A 15 5.112 3.327 8.088 1.00 0.00 H new ATOM 228 N GLU A 16 9.270 5.757 4.709 1.00 0.00 N ATOM 229 CA GLU A 16 10.207 6.868 4.686 1.00 0.00 C ATOM 230 C GLU A 16 9.557 8.143 5.193 1.00 0.00 C ATOM 231 O GLU A 16 8.518 8.559 4.685 1.00 0.00 O ATOM 232 CB GLU A 16 10.712 7.106 3.268 1.00 0.00 C ATOM 233 CG GLU A 16 11.815 6.155 2.830 1.00 0.00 C ATOM 234 CD GLU A 16 13.145 6.462 3.488 1.00 0.00 C ATOM 235 OE1 GLU A 16 13.227 7.434 4.272 1.00 0.00 O ATOM 236 OE2 GLU A 16 14.122 5.740 3.215 1.00 0.00 O ATOM 0 H GLU A 16 8.506 5.842 4.039 1.00 0.00 H new ATOM 0 HA GLU A 16 11.040 6.608 5.339 1.00 0.00 H new ATOM 0 HB2 GLU A 16 9.874 7.016 2.576 1.00 0.00 H new ATOM 0 HB3 GLU A 16 11.079 8.130 3.192 1.00 0.00 H new ATOM 0 HG2 GLU A 16 11.524 5.132 3.068 1.00 0.00 H new ATOM 0 HG3 GLU A 16 11.928 6.210 1.747 1.00 0.00 H new ATOM 243 N ASP A 17 10.172 8.752 6.199 1.00 0.00 N ATOM 244 CA ASP A 17 9.748 10.059 6.704 1.00 0.00 C ATOM 245 C ASP A 17 8.282 10.041 7.154 1.00 0.00 C ATOM 246 O ASP A 17 7.615 11.077 7.177 1.00 0.00 O ATOM 247 CB ASP A 17 9.973 11.131 5.628 1.00 0.00 C ATOM 248 CG ASP A 17 9.755 12.545 6.137 1.00 0.00 C ATOM 249 OD1 ASP A 17 10.360 12.913 7.169 1.00 0.00 O ATOM 250 OD2 ASP A 17 8.987 13.296 5.500 1.00 0.00 O ATOM 0 H ASP A 17 10.976 8.359 6.689 1.00 0.00 H new ATOM 0 HA ASP A 17 10.352 10.299 7.579 1.00 0.00 H new ATOM 0 HB2 ASP A 17 10.989 11.043 5.244 1.00 0.00 H new ATOM 0 HB3 ASP A 17 9.299 10.945 4.792 1.00 0.00 H new ATOM 255 N ASP A 18 7.788 8.846 7.495 1.00 0.00 N ATOM 256 CA ASP A 18 6.421 8.663 8.003 1.00 0.00 C ATOM 257 C ASP A 18 5.370 8.811 6.897 1.00 0.00 C ATOM 258 O ASP A 18 4.281 8.246 6.984 1.00 0.00 O ATOM 259 CB ASP A 18 6.149 9.647 9.151 1.00 0.00 C ATOM 260 CG ASP A 18 4.727 9.592 9.667 1.00 0.00 C ATOM 261 OD1 ASP A 18 4.456 8.789 10.585 1.00 0.00 O ATOM 262 OD2 ASP A 18 3.882 10.374 9.184 1.00 0.00 O ATOM 0 H ASP A 18 8.322 7.979 7.427 1.00 0.00 H new ATOM 0 HA ASP A 18 6.341 7.644 8.381 1.00 0.00 H new ATOM 0 HB2 ASP A 18 6.834 9.434 9.972 1.00 0.00 H new ATOM 0 HB3 ASP A 18 6.365 10.660 8.810 1.00 0.00 H new ATOM 267 N THR A 19 5.710 9.539 5.845 1.00 0.00 N ATOM 268 CA THR A 19 4.763 9.849 4.787 1.00 0.00 C ATOM 269 C THR A 19 4.990 9.005 3.529 1.00 0.00 C ATOM 270 O THR A 19 4.034 8.590 2.872 1.00 0.00 O ATOM 271 CB THR A 19 4.855 11.337 4.425 1.00 0.00 C ATOM 272 OG1 THR A 19 6.234 11.713 4.287 1.00 0.00 O ATOM 273 CG2 THR A 19 4.189 12.198 5.488 1.00 0.00 C ATOM 0 H THR A 19 6.642 9.928 5.701 1.00 0.00 H new ATOM 0 HA THR A 19 3.770 9.611 5.167 1.00 0.00 H new ATOM 0 HB THR A 19 4.334 11.497 3.481 1.00 0.00 H new ATOM 0 HG1 THR A 19 6.292 12.663 4.054 1.00 0.00 H new ATOM 0 HG21 THR A 19 4.268 13.248 5.208 1.00 0.00 H new ATOM 0 HG22 THR A 19 3.138 11.923 5.573 1.00 0.00 H new ATOM 0 HG23 THR A 19 4.684 12.040 6.446 1.00 0.00 H new ATOM 281 N SER A 20 6.252 8.753 3.198 1.00 0.00 N ATOM 282 CA SER A 20 6.588 8.016 1.989 1.00 0.00 C ATOM 283 C SER A 20 6.382 6.521 2.205 1.00 0.00 C ATOM 284 O SER A 20 7.060 5.896 3.024 1.00 0.00 O ATOM 285 CB SER A 20 8.038 8.294 1.578 1.00 0.00 C ATOM 286 OG SER A 20 8.278 7.893 0.240 1.00 0.00 O ATOM 0 H SER A 20 7.057 9.049 3.750 1.00 0.00 H new ATOM 0 HA SER A 20 5.928 8.349 1.188 1.00 0.00 H new ATOM 0 HB2 SER A 20 8.252 9.357 1.685 1.00 0.00 H new ATOM 0 HB3 SER A 20 8.716 7.764 2.246 1.00 0.00 H new ATOM 0 HG SER A 20 9.210 8.083 0.004 1.00 0.00 H new ATOM 292 N LEU A 21 5.434 5.959 1.476 1.00 0.00 N ATOM 293 CA LEU A 21 5.142 4.541 1.571 1.00 0.00 C ATOM 294 C LEU A 21 5.729 3.821 0.363 1.00 0.00 C ATOM 295 O LEU A 21 5.356 4.100 -0.772 1.00 0.00 O ATOM 296 CB LEU A 21 3.622 4.328 1.638 1.00 0.00 C ATOM 297 CG LEU A 21 3.144 3.039 2.327 1.00 0.00 C ATOM 298 CD1 LEU A 21 3.620 1.795 1.592 1.00 0.00 C ATOM 299 CD2 LEU A 21 3.605 3.011 3.779 1.00 0.00 C ATOM 0 H LEU A 21 4.852 6.466 0.809 1.00 0.00 H new ATOM 0 HA LEU A 21 5.590 4.134 2.477 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.180 5.178 2.158 1.00 0.00 H new ATOM 0 HB3 LEU A 21 3.230 4.338 0.621 1.00 0.00 H new ATOM 0 HG LEU A 21 2.054 3.036 2.301 1.00 0.00 H new ATOM 0 HD11 LEU A 21 3.261 0.906 2.111 1.00 0.00 H new ATOM 0 HD12 LEU A 21 3.231 1.803 0.574 1.00 0.00 H new ATOM 0 HD13 LEU A 21 4.710 1.784 1.564 1.00 0.00 H new ATOM 0 HD21 LEU A 21 3.259 2.093 4.253 1.00 0.00 H new ATOM 0 HD22 LEU A 21 4.694 3.050 3.816 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.193 3.870 4.308 1.00 0.00 H new ATOM 311 N THR A 22 6.653 2.905 0.605 1.00 0.00 N ATOM 312 CA THR A 22 7.248 2.136 -0.473 1.00 0.00 C ATOM 313 C THR A 22 7.139 0.637 -0.203 1.00 0.00 C ATOM 314 O THR A 22 7.635 0.138 0.802 1.00 0.00 O ATOM 315 CB THR A 22 8.721 2.534 -0.696 1.00 0.00 C ATOM 316 OG1 THR A 22 9.343 2.853 0.556 1.00 0.00 O ATOM 317 CG2 THR A 22 8.827 3.727 -1.633 1.00 0.00 C ATOM 0 H THR A 22 7.005 2.677 1.535 1.00 0.00 H new ATOM 0 HA THR A 22 6.692 2.363 -1.382 1.00 0.00 H new ATOM 0 HB THR A 22 9.233 1.686 -1.151 1.00 0.00 H new ATOM 0 HG1 THR A 22 8.826 2.456 1.288 1.00 0.00 H new ATOM 0 HG21 THR A 22 9.876 3.987 -1.773 1.00 0.00 H new ATOM 0 HG22 THR A 22 8.384 3.474 -2.596 1.00 0.00 H new ATOM 0 HG23 THR A 22 8.297 4.576 -1.202 1.00 0.00 H new ATOM 325 N ILE A 23 6.471 -0.075 -1.102 1.00 0.00 N ATOM 326 CA ILE A 23 6.328 -1.522 -0.988 1.00 0.00 C ATOM 327 C ILE A 23 7.096 -2.205 -2.106 1.00 0.00 C ATOM 328 O ILE A 23 6.784 -2.013 -3.282 1.00 0.00 O ATOM 329 CB ILE A 23 4.848 -1.968 -1.053 1.00 0.00 C ATOM 330 CG1 ILE A 23 4.054 -1.363 0.102 1.00 0.00 C ATOM 331 CG2 ILE A 23 4.749 -3.491 -1.031 1.00 0.00 C ATOM 332 CD1 ILE A 23 2.570 -1.670 0.042 1.00 0.00 C ATOM 0 H ILE A 23 6.018 0.328 -1.922 1.00 0.00 H new ATOM 0 HA ILE A 23 6.728 -1.810 -0.016 1.00 0.00 H new ATOM 0 HB ILE A 23 4.420 -1.608 -1.989 1.00 0.00 H new ATOM 0 HG12 ILE A 23 4.456 -1.736 1.044 1.00 0.00 H new ATOM 0 HG13 ILE A 23 4.194 -0.282 0.102 1.00 0.00 H new ATOM 0 HG21 ILE A 23 3.701 -3.788 -1.077 1.00 0.00 H new ATOM 0 HG22 ILE A 23 5.281 -3.903 -1.889 1.00 0.00 H new ATOM 0 HG23 ILE A 23 5.194 -3.871 -0.111 1.00 0.00 H new ATOM 0 HD11 ILE A 23 2.068 -1.209 0.893 1.00 0.00 H new ATOM 0 HD12 ILE A 23 2.153 -1.273 -0.884 1.00 0.00 H new ATOM 0 HD13 ILE A 23 2.420 -2.749 0.073 1.00 0.00 H new ATOM 344 N ASN A 24 8.113 -2.982 -1.737 1.00 0.00 N ATOM 345 CA ASN A 24 8.940 -3.702 -2.712 1.00 0.00 C ATOM 346 C ASN A 24 9.562 -2.758 -3.743 1.00 0.00 C ATOM 347 O ASN A 24 9.927 -3.184 -4.839 1.00 0.00 O ATOM 348 CB ASN A 24 8.115 -4.775 -3.437 1.00 0.00 C ATOM 349 CG ASN A 24 7.757 -5.946 -2.542 1.00 0.00 C ATOM 350 OD1 ASN A 24 8.486 -6.270 -1.607 1.00 0.00 O ATOM 351 ND2 ASN A 24 6.637 -6.595 -2.826 1.00 0.00 N ATOM 0 H ASN A 24 8.387 -3.131 -0.766 1.00 0.00 H new ATOM 0 HA ASN A 24 9.746 -4.177 -2.153 1.00 0.00 H new ATOM 0 HB2 ASN A 24 7.200 -4.325 -3.822 1.00 0.00 H new ATOM 0 HB3 ASN A 24 8.677 -5.139 -4.297 1.00 0.00 H new ATOM 0 HD21 ASN A 24 6.353 -7.394 -2.260 1.00 0.00 H new ATOM 0 HD22 ASN A 24 6.059 -6.295 -3.611 1.00 0.00 H new ATOM 358 N GLY A 25 9.690 -1.485 -3.385 1.00 0.00 N ATOM 359 CA GLY A 25 10.283 -0.517 -4.285 1.00 0.00 C ATOM 360 C GLY A 25 9.254 0.302 -5.041 1.00 0.00 C ATOM 361 O GLY A 25 9.614 1.163 -5.840 1.00 0.00 O ATOM 0 H GLY A 25 9.393 -1.107 -2.486 1.00 0.00 H new ATOM 0 HA2 GLY A 25 10.925 0.154 -3.715 1.00 0.00 H new ATOM 0 HA3 GLY A 25 10.921 -1.037 -5.000 1.00 0.00 H new ATOM 365 N LYS A 26 7.974 0.030 -4.805 1.00 0.00 N ATOM 366 CA LYS A 26 6.899 0.796 -5.438 1.00 0.00 C ATOM 367 C LYS A 26 6.420 1.912 -4.517 1.00 0.00 C ATOM 368 O LYS A 26 6.271 1.709 -3.312 1.00 0.00 O ATOM 369 CB LYS A 26 5.715 -0.106 -5.811 1.00 0.00 C ATOM 370 CG LYS A 26 5.846 -0.785 -7.170 1.00 0.00 C ATOM 371 CD LYS A 26 6.962 -1.816 -7.201 1.00 0.00 C ATOM 372 CE LYS A 26 7.133 -2.397 -8.596 1.00 0.00 C ATOM 373 NZ LYS A 26 8.169 -3.460 -8.632 1.00 0.00 N ATOM 0 H LYS A 26 7.654 -0.712 -4.183 1.00 0.00 H new ATOM 0 HA LYS A 26 7.304 1.232 -6.351 1.00 0.00 H new ATOM 0 HB2 LYS A 26 5.602 -0.873 -5.044 1.00 0.00 H new ATOM 0 HB3 LYS A 26 4.803 0.490 -5.802 1.00 0.00 H new ATOM 0 HG2 LYS A 26 4.902 -1.268 -7.423 1.00 0.00 H new ATOM 0 HG3 LYS A 26 6.032 -0.030 -7.933 1.00 0.00 H new ATOM 0 HD2 LYS A 26 7.896 -1.355 -6.879 1.00 0.00 H new ATOM 0 HD3 LYS A 26 6.741 -2.617 -6.495 1.00 0.00 H new ATOM 0 HE2 LYS A 26 6.182 -2.806 -8.938 1.00 0.00 H new ATOM 0 HE3 LYS A 26 7.406 -1.601 -9.289 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 8.254 -3.829 -9.601 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 9.083 -3.065 -8.331 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 7.897 -4.232 -7.990 1.00 0.00 H new ATOM 387 N GLU A 27 6.168 3.079 -5.093 1.00 0.00 N ATOM 388 CA GLU A 27 5.750 4.243 -4.326 1.00 0.00 C ATOM 389 C GLU A 27 4.229 4.264 -4.172 1.00 0.00 C ATOM 390 O GLU A 27 3.495 4.394 -5.154 1.00 0.00 O ATOM 391 CB GLU A 27 6.238 5.516 -5.020 1.00 0.00 C ATOM 392 CG GLU A 27 6.030 6.784 -4.212 1.00 0.00 C ATOM 393 CD GLU A 27 6.517 8.015 -4.944 1.00 0.00 C ATOM 394 OE1 GLU A 27 7.744 8.242 -4.989 1.00 0.00 O ATOM 395 OE2 GLU A 27 5.677 8.762 -5.492 1.00 0.00 O ATOM 0 H GLU A 27 6.247 3.245 -6.096 1.00 0.00 H new ATOM 0 HA GLU A 27 6.190 4.191 -3.330 1.00 0.00 H new ATOM 0 HB2 GLU A 27 7.300 5.411 -5.243 1.00 0.00 H new ATOM 0 HB3 GLU A 27 5.721 5.617 -5.974 1.00 0.00 H new ATOM 0 HG2 GLU A 27 4.971 6.896 -3.981 1.00 0.00 H new ATOM 0 HG3 GLU A 27 6.556 6.697 -3.261 1.00 0.00 H new ATOM 402 N ILE A 28 3.767 4.130 -2.938 1.00 0.00 N ATOM 403 CA ILE A 28 2.342 4.091 -2.647 1.00 0.00 C ATOM 404 C ILE A 28 1.879 5.432 -2.080 1.00 0.00 C ATOM 405 O ILE A 28 2.550 6.018 -1.228 1.00 0.00 O ATOM 406 CB ILE A 28 2.004 2.963 -1.641 1.00 0.00 C ATOM 407 CG1 ILE A 28 2.507 1.609 -2.163 1.00 0.00 C ATOM 408 CG2 ILE A 28 0.504 2.906 -1.378 1.00 0.00 C ATOM 409 CD1 ILE A 28 1.887 1.186 -3.481 1.00 0.00 C ATOM 0 H ILE A 28 4.364 4.046 -2.116 1.00 0.00 H new ATOM 0 HA ILE A 28 1.820 3.890 -3.582 1.00 0.00 H new ATOM 0 HB ILE A 28 2.509 3.183 -0.700 1.00 0.00 H new ATOM 0 HG12 ILE A 28 3.590 1.656 -2.281 1.00 0.00 H new ATOM 0 HG13 ILE A 28 2.301 0.844 -1.415 1.00 0.00 H new ATOM 0 HG21 ILE A 28 0.289 2.107 -0.669 1.00 0.00 H new ATOM 0 HG22 ILE A 28 0.171 3.858 -0.964 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -0.022 2.713 -2.313 1.00 0.00 H new ATOM 0 HD11 ILE A 28 2.294 0.221 -3.781 1.00 0.00 H new ATOM 0 HD12 ILE A 28 0.806 1.104 -3.365 1.00 0.00 H new ATOM 0 HD13 ILE A 28 2.114 1.929 -4.245 1.00 0.00 H new ATOM 421 N SER A 29 0.742 5.916 -2.561 1.00 0.00 N ATOM 422 CA SER A 29 0.200 7.181 -2.106 1.00 0.00 C ATOM 423 C SER A 29 -1.307 7.045 -1.883 1.00 0.00 C ATOM 424 O SER A 29 -1.943 6.143 -2.434 1.00 0.00 O ATOM 425 CB SER A 29 0.503 8.278 -3.127 1.00 0.00 C ATOM 426 OG SER A 29 0.347 9.570 -2.564 1.00 0.00 O ATOM 0 H SER A 29 0.178 5.446 -3.269 1.00 0.00 H new ATOM 0 HA SER A 29 0.667 7.457 -1.161 1.00 0.00 H new ATOM 0 HB2 SER A 29 1.522 8.162 -3.496 1.00 0.00 H new ATOM 0 HB3 SER A 29 -0.161 8.171 -3.985 1.00 0.00 H new ATOM 0 HG SER A 29 0.550 10.249 -3.241 1.00 0.00 H new ATOM 432 N TYR A 30 -1.869 7.935 -1.076 1.00 0.00 N ATOM 433 CA TYR A 30 -3.280 7.858 -0.706 1.00 0.00 C ATOM 434 C TYR A 30 -4.022 9.090 -1.205 1.00 0.00 C ATOM 435 O TYR A 30 -3.411 10.134 -1.433 1.00 0.00 O ATOM 436 CB TYR A 30 -3.433 7.801 0.822 1.00 0.00 C ATOM 437 CG TYR A 30 -2.371 6.996 1.541 1.00 0.00 C ATOM 438 CD1 TYR A 30 -2.373 5.608 1.517 1.00 0.00 C ATOM 439 CD2 TYR A 30 -1.369 7.639 2.258 1.00 0.00 C ATOM 440 CE1 TYR A 30 -1.404 4.883 2.187 1.00 0.00 C ATOM 441 CE2 TYR A 30 -0.399 6.922 2.930 1.00 0.00 C ATOM 442 CZ TYR A 30 -0.421 5.545 2.891 1.00 0.00 C ATOM 443 OH TYR A 30 0.541 4.827 3.562 1.00 0.00 O ATOM 0 H TYR A 30 -1.369 8.722 -0.663 1.00 0.00 H new ATOM 0 HA TYR A 30 -3.694 6.957 -1.158 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -3.422 8.819 1.212 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -4.410 7.380 1.059 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -3.142 5.087 0.967 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -1.349 8.718 2.290 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -1.418 3.803 2.159 1.00 0.00 H new ATOM 0 HE2 TYR A 30 0.372 7.438 3.483 1.00 0.00 H new ATOM 0 HH TYR A 30 1.159 5.444 4.006 1.00 0.00 H new ATOM 618 N SER A 41 -7.534 4.517 -1.852 1.00 0.00 N ATOM 619 CA SER A 41 -6.430 4.368 -2.760 1.00 0.00 C ATOM 620 C SER A 41 -6.955 3.752 -4.050 1.00 0.00 C ATOM 621 O SER A 41 -7.897 2.962 -4.011 1.00 0.00 O ATOM 622 CB SER A 41 -5.380 3.469 -2.125 1.00 0.00 C ATOM 623 OG SER A 41 -5.987 2.350 -1.504 1.00 0.00 O ATOM 0 HA SER A 41 -5.973 5.333 -2.979 1.00 0.00 H new ATOM 0 HB2 SER A 41 -4.676 3.131 -2.885 1.00 0.00 H new ATOM 0 HB3 SER A 41 -4.808 4.034 -1.389 1.00 0.00 H new ATOM 0 HG SER A 41 -6.910 2.571 -1.262 1.00 0.00 H new ATOM 629 N ARG A 42 -6.366 4.102 -5.181 1.00 0.00 N ATOM 630 CA ARG A 42 -6.836 3.580 -6.466 1.00 0.00 C ATOM 631 C ARG A 42 -6.482 2.099 -6.628 1.00 0.00 C ATOM 632 O ARG A 42 -6.734 1.503 -7.672 1.00 0.00 O ATOM 633 CB ARG A 42 -6.259 4.399 -7.626 1.00 0.00 C ATOM 634 CG ARG A 42 -4.750 4.286 -7.779 1.00 0.00 C ATOM 635 CD ARG A 42 -4.237 5.213 -8.872 1.00 0.00 C ATOM 636 NE ARG A 42 -2.802 5.051 -9.102 1.00 0.00 N ATOM 637 CZ ARG A 42 -1.938 6.061 -9.190 1.00 0.00 C ATOM 638 NH1 ARG A 42 -2.356 7.318 -9.071 1.00 0.00 N ATOM 639 NH2 ARG A 42 -0.653 5.804 -9.403 1.00 0.00 N ATOM 0 H ARG A 42 -5.570 4.737 -5.243 1.00 0.00 H new ATOM 0 HA ARG A 42 -7.922 3.669 -6.483 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -6.732 4.077 -8.554 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -6.521 5.447 -7.482 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -4.266 4.532 -6.834 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -4.482 3.256 -8.016 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -4.777 5.015 -9.798 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -4.445 6.247 -8.597 1.00 0.00 H new ATOM 0 HE ARG A 42 -2.439 4.103 -9.202 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -3.344 7.514 -8.911 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -1.688 8.086 -9.140 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -0.335 4.840 -9.498 1.00 0.00 H new ATOM 0 HH22 ARG A 42 0.016 6.571 -9.472 1.00 0.00 H new ATOM 653 N TYR A 43 -5.923 1.508 -5.581 1.00 0.00 N ATOM 654 CA TYR A 43 -5.519 0.109 -5.614 1.00 0.00 C ATOM 655 C TYR A 43 -6.584 -0.791 -4.985 1.00 0.00 C ATOM 656 O TYR A 43 -6.707 -1.960 -5.347 1.00 0.00 O ATOM 657 CB TYR A 43 -4.190 -0.075 -4.875 1.00 0.00 C ATOM 658 CG TYR A 43 -3.092 0.847 -5.356 1.00 0.00 C ATOM 659 CD1 TYR A 43 -2.398 0.587 -6.532 1.00 0.00 C ATOM 660 CD2 TYR A 43 -2.750 1.983 -4.632 1.00 0.00 C ATOM 661 CE1 TYR A 43 -1.396 1.431 -6.969 1.00 0.00 C ATOM 662 CE2 TYR A 43 -1.752 2.833 -5.065 1.00 0.00 C ATOM 663 CZ TYR A 43 -1.078 2.552 -6.233 1.00 0.00 C ATOM 664 OH TYR A 43 -0.086 3.400 -6.675 1.00 0.00 O ATOM 0 H TYR A 43 -5.738 1.978 -4.695 1.00 0.00 H new ATOM 0 HA TYR A 43 -5.398 -0.178 -6.659 1.00 0.00 H new ATOM 0 HB2 TYR A 43 -4.351 0.092 -3.810 1.00 0.00 H new ATOM 0 HB3 TYR A 43 -3.861 -1.108 -4.990 1.00 0.00 H new ATOM 0 HD1 TYR A 43 -2.646 -0.289 -7.113 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -3.274 2.205 -3.714 1.00 0.00 H new ATOM 0 HE1 TYR A 43 -0.864 1.214 -7.883 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -1.501 3.713 -4.491 1.00 0.00 H new ATOM 0 HH TYR A 43 0.015 4.143 -6.044 1.00 0.00 H new ATOM 674 N LEU A 44 -7.348 -0.239 -4.043 1.00 0.00 N ATOM 675 CA LEU A 44 -8.354 -1.012 -3.311 1.00 0.00 C ATOM 676 C LEU A 44 -9.763 -0.492 -3.598 1.00 0.00 C ATOM 677 O LEU A 44 -10.260 0.393 -2.895 1.00 0.00 O ATOM 678 CB LEU A 44 -8.096 -0.983 -1.794 1.00 0.00 C ATOM 679 CG LEU A 44 -6.819 -1.683 -1.304 1.00 0.00 C ATOM 680 CD1 LEU A 44 -6.650 -3.041 -1.966 1.00 0.00 C ATOM 681 CD2 LEU A 44 -5.594 -0.816 -1.531 1.00 0.00 C ATOM 0 H LEU A 44 -7.290 0.741 -3.768 1.00 0.00 H new ATOM 0 HA LEU A 44 -8.276 -2.042 -3.658 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -8.059 0.058 -1.474 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -8.950 -1.440 -1.294 1.00 0.00 H new ATOM 0 HG LEU A 44 -6.922 -1.842 -0.231 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -5.738 -3.513 -1.600 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -7.506 -3.672 -1.727 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -6.584 -2.913 -3.047 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -4.707 -1.339 -1.174 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -5.488 -0.607 -2.596 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -5.706 0.122 -0.987 1.00 0.00 H new ATOM 693 N PRO A 45 -10.411 -1.002 -4.655 1.00 0.00 N ATOM 694 CA PRO A 45 -11.761 -0.570 -5.040 1.00 0.00 C ATOM 695 C PRO A 45 -12.810 -0.929 -3.986 1.00 0.00 C ATOM 696 O PRO A 45 -12.758 -2.009 -3.387 1.00 0.00 O ATOM 697 CB PRO A 45 -12.031 -1.333 -6.341 1.00 0.00 C ATOM 698 CG PRO A 45 -11.116 -2.509 -6.293 1.00 0.00 C ATOM 699 CD PRO A 45 -9.894 -2.054 -5.549 1.00 0.00 C ATOM 0 HA PRO A 45 -11.821 0.513 -5.148 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -13.073 -1.646 -6.407 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -11.829 -0.711 -7.213 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -11.589 -3.351 -5.788 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -10.859 -2.844 -7.298 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -9.438 -2.870 -4.988 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -9.132 -1.668 -6.226 1.00 0.00 H new ATOM 707 N TYR A 46 -13.745 -0.002 -3.752 1.00 0.00 N ATOM 708 CA TYR A 46 -14.842 -0.192 -2.794 1.00 0.00 C ATOM 709 C TYR A 46 -14.334 -0.213 -1.351 1.00 0.00 C ATOM 710 O TYR A 46 -15.109 -0.457 -0.429 1.00 0.00 O ATOM 711 CB TYR A 46 -15.633 -1.475 -3.096 1.00 0.00 C ATOM 712 CG TYR A 46 -16.399 -1.426 -4.398 1.00 0.00 C ATOM 713 CD1 TYR A 46 -17.695 -0.935 -4.438 1.00 0.00 C ATOM 714 CD2 TYR A 46 -15.825 -1.863 -5.585 1.00 0.00 C ATOM 715 CE1 TYR A 46 -18.401 -0.881 -5.622 1.00 0.00 C ATOM 716 CE2 TYR A 46 -16.524 -1.810 -6.776 1.00 0.00 C ATOM 717 CZ TYR A 46 -17.812 -1.318 -6.788 1.00 0.00 C ATOM 718 OH TYR A 46 -18.516 -1.258 -7.970 1.00 0.00 O ATOM 0 H TYR A 46 -13.763 0.903 -4.222 1.00 0.00 H new ATOM 0 HA TYR A 46 -15.511 0.661 -2.906 1.00 0.00 H new ATOM 0 HB2 TYR A 46 -14.943 -2.318 -3.122 1.00 0.00 H new ATOM 0 HB3 TYR A 46 -16.332 -1.660 -2.280 1.00 0.00 H new ATOM 0 HD1 TYR A 46 -18.160 -0.589 -3.527 1.00 0.00 H new ATOM 0 HD2 TYR A 46 -14.817 -2.250 -5.577 1.00 0.00 H new ATOM 0 HE1 TYR A 46 -19.411 -0.498 -5.635 1.00 0.00 H new ATOM 0 HE2 TYR A 46 -16.064 -2.152 -7.692 1.00 0.00 H new ATOM 0 HH TYR A 46 -17.960 -1.603 -8.700 1.00 0.00 H new ATOM 728 N THR A 47 -13.045 0.100 -1.181 1.00 0.00 N ATOM 729 CA THR A 47 -12.337 0.058 0.097 1.00 0.00 C ATOM 730 C THR A 47 -12.425 -1.305 0.803 1.00 0.00 C ATOM 731 O THR A 47 -13.487 -1.914 0.927 1.00 0.00 O ATOM 732 CB THR A 47 -12.767 1.189 1.052 1.00 0.00 C ATOM 733 OG1 THR A 47 -14.179 1.171 1.297 1.00 0.00 O ATOM 734 CG2 THR A 47 -12.367 2.546 0.495 1.00 0.00 C ATOM 0 H THR A 47 -12.450 0.398 -1.954 1.00 0.00 H new ATOM 0 HA THR A 47 -11.291 0.216 -0.164 1.00 0.00 H new ATOM 0 HB THR A 47 -12.253 1.019 1.998 1.00 0.00 H new ATOM 0 HG1 THR A 47 -14.560 0.337 0.952 1.00 0.00 H new ATOM 0 HG21 THR A 47 -12.680 3.329 1.185 1.00 0.00 H new ATOM 0 HG22 THR A 47 -11.285 2.584 0.371 1.00 0.00 H new ATOM 0 HG23 THR A 47 -12.849 2.699 -0.471 1.00 0.00 H new ATOM 742 N GLN A 48 -11.279 -1.767 1.284 1.00 0.00 N ATOM 743 CA GLN A 48 -11.178 -3.076 1.914 1.00 0.00 C ATOM 744 C GLN A 48 -10.042 -3.081 2.929 1.00 0.00 C ATOM 745 O GLN A 48 -9.400 -4.102 3.168 1.00 0.00 O ATOM 746 CB GLN A 48 -10.949 -4.146 0.844 1.00 0.00 C ATOM 747 CG GLN A 48 -9.726 -3.888 -0.017 1.00 0.00 C ATOM 748 CD GLN A 48 -9.624 -4.844 -1.189 1.00 0.00 C ATOM 749 OE1 GLN A 48 -8.958 -5.967 -0.982 1.00 0.00 O flip ATOM 750 NE2 GLN A 48 -10.136 -4.570 -2.273 1.00 0.00 N flip ATOM 0 H GLN A 48 -10.400 -1.250 1.249 1.00 0.00 H new ATOM 0 HA GLN A 48 -12.108 -3.297 2.438 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -10.844 -5.117 1.329 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -11.829 -4.203 0.204 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -9.759 -2.864 -0.390 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -8.830 -3.975 0.597 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -10.642 -3.692 -2.391 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -10.055 -5.221 -3.054 1.00 0.00 H new ATOM 759 N TYR A 49 -9.812 -1.928 3.537 1.00 0.00 N ATOM 760 CA TYR A 49 -8.736 -1.774 4.501 1.00 0.00 C ATOM 761 C TYR A 49 -9.237 -1.028 5.727 1.00 0.00 C ATOM 762 O TYR A 49 -10.214 -0.284 5.651 1.00 0.00 O ATOM 763 CB TYR A 49 -7.552 -1.028 3.876 1.00 0.00 C ATOM 764 CG TYR A 49 -7.853 0.403 3.478 1.00 0.00 C ATOM 765 CD1 TYR A 49 -8.416 0.703 2.245 1.00 0.00 C ATOM 766 CD2 TYR A 49 -7.566 1.453 4.340 1.00 0.00 C ATOM 767 CE1 TYR A 49 -8.683 2.009 1.881 1.00 0.00 C ATOM 768 CE2 TYR A 49 -7.828 2.760 3.984 1.00 0.00 C ATOM 769 CZ TYR A 49 -8.386 3.033 2.755 1.00 0.00 C ATOM 770 OH TYR A 49 -8.642 4.337 2.399 1.00 0.00 O ATOM 0 H TYR A 49 -10.359 -1.082 3.378 1.00 0.00 H new ATOM 0 HA TYR A 49 -8.397 -2.765 4.802 1.00 0.00 H new ATOM 0 HB2 TYR A 49 -6.723 -1.029 4.584 1.00 0.00 H new ATOM 0 HB3 TYR A 49 -7.218 -1.575 2.994 1.00 0.00 H new ATOM 0 HD1 TYR A 49 -8.649 -0.098 1.559 1.00 0.00 H new ATOM 0 HD2 TYR A 49 -7.130 1.243 5.306 1.00 0.00 H new ATOM 0 HE1 TYR A 49 -9.121 2.226 0.918 1.00 0.00 H new ATOM 0 HE2 TYR A 49 -7.597 3.565 4.666 1.00 0.00 H new ATOM 0 HH TYR A 49 -8.375 4.934 3.129 1.00 0.00 H new ATOM 780 N ASP A 50 -8.568 -1.221 6.850 1.00 0.00 N ATOM 781 CA ASP A 50 -8.976 -0.580 8.093 1.00 0.00 C ATOM 782 C ASP A 50 -8.397 0.830 8.188 1.00 0.00 C ATOM 783 O ASP A 50 -9.138 1.806 8.319 1.00 0.00 O ATOM 784 CB ASP A 50 -8.538 -1.416 9.294 1.00 0.00 C ATOM 785 CG ASP A 50 -9.156 -0.930 10.589 1.00 0.00 C ATOM 786 OD1 ASP A 50 -8.560 -0.059 11.251 1.00 0.00 O ATOM 787 OD2 ASP A 50 -10.242 -1.428 10.955 1.00 0.00 O ATOM 0 H ASP A 50 -7.742 -1.814 6.930 1.00 0.00 H new ATOM 0 HA ASP A 50 -10.063 -0.506 8.098 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -8.816 -2.457 9.130 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -7.452 -1.385 9.378 1.00 0.00 H new ATOM 792 N SER A 51 -7.077 0.934 8.111 1.00 0.00 N ATOM 793 CA SER A 51 -6.409 2.225 8.171 1.00 0.00 C ATOM 794 C SER A 51 -5.211 2.244 7.213 1.00 0.00 C ATOM 795 O SER A 51 -5.092 1.375 6.349 1.00 0.00 O ATOM 796 CB SER A 51 -5.962 2.517 9.607 1.00 0.00 C ATOM 797 OG SER A 51 -5.609 3.883 9.768 1.00 0.00 O ATOM 0 H SER A 51 -6.448 0.138 8.007 1.00 0.00 H new ATOM 0 HA SER A 51 -7.107 3.003 7.862 1.00 0.00 H new ATOM 0 HB2 SER A 51 -6.764 2.262 10.299 1.00 0.00 H new ATOM 0 HB3 SER A 51 -5.110 1.886 9.861 1.00 0.00 H new ATOM 0 HG SER A 51 -4.688 3.946 10.097 1.00 0.00 H new ATOM 803 N LEU A 52 -4.327 3.225 7.387 1.00 0.00 N ATOM 804 CA LEU A 52 -3.209 3.454 6.466 1.00 0.00 C ATOM 805 C LEU A 52 -2.260 2.258 6.404 1.00 0.00 C ATOM 806 O LEU A 52 -1.934 1.773 5.321 1.00 0.00 O ATOM 807 CB LEU A 52 -2.421 4.710 6.864 1.00 0.00 C ATOM 808 CG LEU A 52 -3.141 6.052 6.665 1.00 0.00 C ATOM 809 CD1 LEU A 52 -3.729 6.144 5.266 1.00 0.00 C ATOM 810 CD2 LEU A 52 -4.217 6.265 7.721 1.00 0.00 C ATOM 0 H LEU A 52 -4.363 3.882 8.166 1.00 0.00 H new ATOM 0 HA LEU A 52 -3.644 3.595 5.476 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -2.144 4.622 7.914 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -1.494 4.730 6.290 1.00 0.00 H new ATOM 0 HG LEU A 52 -2.404 6.847 6.780 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -4.235 7.102 5.146 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -2.930 6.061 4.529 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -4.445 5.335 5.118 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -4.708 7.224 7.552 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -4.953 5.464 7.657 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -3.761 6.260 8.711 1.00 0.00 H new ATOM 822 N LEU A 53 -1.822 1.788 7.565 1.00 0.00 N ATOM 823 CA LEU A 53 -0.906 0.653 7.638 1.00 0.00 C ATOM 824 C LEU A 53 -1.553 -0.588 7.020 1.00 0.00 C ATOM 825 O LEU A 53 -0.913 -1.343 6.285 1.00 0.00 O ATOM 826 CB LEU A 53 -0.512 0.411 9.106 1.00 0.00 C ATOM 827 CG LEU A 53 0.605 -0.610 9.373 1.00 0.00 C ATOM 828 CD1 LEU A 53 0.074 -2.034 9.317 1.00 0.00 C ATOM 829 CD2 LEU A 53 1.752 -0.429 8.389 1.00 0.00 C ATOM 0 H LEU A 53 -2.086 2.175 8.471 1.00 0.00 H new ATOM 0 HA LEU A 53 -0.002 0.871 7.069 1.00 0.00 H new ATOM 0 HB2 LEU A 53 -0.208 1.365 9.536 1.00 0.00 H new ATOM 0 HB3 LEU A 53 -1.402 0.087 9.646 1.00 0.00 H new ATOM 0 HG LEU A 53 0.984 -0.430 10.379 1.00 0.00 H new ATOM 0 HD11 LEU A 53 0.887 -2.733 9.510 1.00 0.00 H new ATOM 0 HD12 LEU A 53 -0.702 -2.163 10.072 1.00 0.00 H new ATOM 0 HD13 LEU A 53 -0.345 -2.228 8.329 1.00 0.00 H new ATOM 0 HD21 LEU A 53 2.530 -1.163 8.598 1.00 0.00 H new ATOM 0 HD22 LEU A 53 1.385 -0.569 7.372 1.00 0.00 H new ATOM 0 HD23 LEU A 53 2.164 0.575 8.491 1.00 0.00 H new ATOM 841 N ASP A 54 -2.835 -0.767 7.300 1.00 0.00 N ATOM 842 CA ASP A 54 -3.587 -1.906 6.789 1.00 0.00 C ATOM 843 C ASP A 54 -3.771 -1.793 5.282 1.00 0.00 C ATOM 844 O ASP A 54 -3.818 -2.799 4.579 1.00 0.00 O ATOM 845 CB ASP A 54 -4.947 -2.007 7.478 1.00 0.00 C ATOM 846 CG ASP A 54 -4.823 -2.053 8.987 1.00 0.00 C ATOM 847 OD1 ASP A 54 -4.489 -3.123 9.530 1.00 0.00 O ATOM 848 OD2 ASP A 54 -5.053 -1.007 9.634 1.00 0.00 O ATOM 0 H ASP A 54 -3.381 -0.133 7.883 1.00 0.00 H new ATOM 0 HA ASP A 54 -3.020 -2.811 7.005 1.00 0.00 H new ATOM 0 HB2 ASP A 54 -5.561 -1.153 7.192 1.00 0.00 H new ATOM 0 HB3 ASP A 54 -5.463 -2.902 7.130 1.00 0.00 H new ATOM 853 N LEU A 55 -3.875 -0.559 4.798 1.00 0.00 N ATOM 854 CA LEU A 55 -4.008 -0.289 3.368 1.00 0.00 C ATOM 855 C LEU A 55 -2.833 -0.901 2.610 1.00 0.00 C ATOM 856 O LEU A 55 -3.018 -1.566 1.591 1.00 0.00 O ATOM 857 CB LEU A 55 -4.083 1.232 3.134 1.00 0.00 C ATOM 858 CG LEU A 55 -4.433 1.699 1.711 1.00 0.00 C ATOM 859 CD1 LEU A 55 -4.958 3.126 1.748 1.00 0.00 C ATOM 860 CD2 LEU A 55 -3.221 1.626 0.792 1.00 0.00 C ATOM 0 H LEU A 55 -3.870 0.278 5.381 1.00 0.00 H new ATOM 0 HA LEU A 55 -4.926 -0.743 2.995 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -4.824 1.645 3.819 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -3.121 1.665 3.407 1.00 0.00 H new ATOM 0 HG LEU A 55 -5.202 1.034 1.319 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -5.204 3.450 0.737 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -5.852 3.169 2.370 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -4.195 3.784 2.164 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -3.501 1.962 -0.206 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -2.429 2.266 1.182 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -2.864 0.597 0.741 1.00 0.00 H new ATOM 872 N ALA A 56 -1.631 -0.691 3.132 1.00 0.00 N ATOM 873 CA ALA A 56 -0.422 -1.215 2.513 1.00 0.00 C ATOM 874 C ALA A 56 -0.443 -2.739 2.481 1.00 0.00 C ATOM 875 O ALA A 56 -0.099 -3.357 1.473 1.00 0.00 O ATOM 876 CB ALA A 56 0.808 -0.716 3.255 1.00 0.00 C ATOM 0 H ALA A 56 -1.468 -0.159 3.987 1.00 0.00 H new ATOM 0 HA ALA A 56 -0.381 -0.856 1.485 1.00 0.00 H new ATOM 0 HB1 ALA A 56 1.705 -1.115 2.782 1.00 0.00 H new ATOM 0 HB2 ALA A 56 0.835 0.373 3.223 1.00 0.00 H new ATOM 0 HB3 ALA A 56 0.767 -1.048 4.292 1.00 0.00 H new ATOM 882 N ARG A 57 -0.863 -3.339 3.584 1.00 0.00 N ATOM 883 CA ARG A 57 -0.938 -4.791 3.684 1.00 0.00 C ATOM 884 C ARG A 57 -2.036 -5.348 2.784 1.00 0.00 C ATOM 885 O ARG A 57 -1.895 -6.430 2.212 1.00 0.00 O ATOM 886 CB ARG A 57 -1.175 -5.218 5.134 1.00 0.00 C ATOM 887 CG ARG A 57 0.006 -4.934 6.048 1.00 0.00 C ATOM 888 CD ARG A 57 -0.268 -5.383 7.475 1.00 0.00 C ATOM 889 NE ARG A 57 0.926 -5.286 8.312 1.00 0.00 N ATOM 890 CZ ARG A 57 0.924 -5.394 9.640 1.00 0.00 C ATOM 891 NH1 ARG A 57 -0.214 -5.569 10.301 1.00 0.00 N ATOM 892 NH2 ARG A 57 2.066 -5.297 10.301 1.00 0.00 N ATOM 0 H ARG A 57 -1.158 -2.843 4.425 1.00 0.00 H new ATOM 0 HA ARG A 57 0.016 -5.199 3.349 1.00 0.00 H new ATOM 0 HB2 ARG A 57 -2.055 -4.701 5.518 1.00 0.00 H new ATOM 0 HB3 ARG A 57 -1.396 -6.285 5.159 1.00 0.00 H new ATOM 0 HG2 ARG A 57 0.891 -5.445 5.669 1.00 0.00 H new ATOM 0 HG3 ARG A 57 0.226 -3.866 6.038 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -1.062 -4.771 7.903 1.00 0.00 H new ATOM 0 HD3 ARG A 57 -0.626 -6.413 7.470 1.00 0.00 H new ATOM 0 HE ARG A 57 1.820 -5.125 7.849 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -1.096 -5.622 9.792 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -0.206 -5.651 11.318 1.00 0.00 H new ATOM 0 HH21 ARG A 57 2.937 -5.141 9.794 1.00 0.00 H new ATOM 0 HH22 ARG A 57 2.075 -5.378 11.318 1.00 0.00 H new ATOM 906 N ALA A 58 -3.123 -4.601 2.653 1.00 0.00 N ATOM 907 CA ALA A 58 -4.235 -5.011 1.809 1.00 0.00 C ATOM 908 C ALA A 58 -3.792 -5.124 0.359 1.00 0.00 C ATOM 909 O ALA A 58 -4.206 -6.037 -0.352 1.00 0.00 O ATOM 910 CB ALA A 58 -5.392 -4.033 1.937 1.00 0.00 C ATOM 0 H ALA A 58 -3.258 -3.705 3.122 1.00 0.00 H new ATOM 0 HA ALA A 58 -4.575 -5.992 2.143 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -6.214 -4.356 1.298 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -5.728 -4.001 2.973 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -5.064 -3.040 1.631 1.00 0.00 H new ATOM 916 N ILE A 59 -2.929 -4.207 -0.066 1.00 0.00 N ATOM 917 CA ILE A 59 -2.399 -4.234 -1.423 1.00 0.00 C ATOM 918 C ILE A 59 -1.593 -5.507 -1.652 1.00 0.00 C ATOM 919 O ILE A 59 -1.837 -6.238 -2.610 1.00 0.00 O ATOM 920 CB ILE A 59 -1.496 -3.012 -1.707 1.00 0.00 C ATOM 921 CG1 ILE A 59 -2.265 -1.709 -1.477 1.00 0.00 C ATOM 922 CG2 ILE A 59 -0.959 -3.069 -3.133 1.00 0.00 C ATOM 923 CD1 ILE A 59 -1.422 -0.470 -1.675 1.00 0.00 C ATOM 0 H ILE A 59 -2.583 -3.438 0.508 1.00 0.00 H new ATOM 0 HA ILE A 59 -3.251 -4.204 -2.102 1.00 0.00 H new ATOM 0 HB ILE A 59 -0.653 -3.039 -1.017 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -3.116 -1.673 -2.158 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -2.667 -1.707 -0.464 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -0.325 -2.202 -3.318 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -0.376 -3.980 -3.266 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -1.792 -3.066 -3.836 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -2.030 0.416 -1.496 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -0.586 -0.483 -0.976 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -1.041 -0.448 -2.696 1.00 0.00 H new ATOM 935 N ILE A 60 -0.671 -5.788 -0.737 1.00 0.00 N ATOM 936 CA ILE A 60 0.216 -6.938 -0.863 1.00 0.00 C ATOM 937 C ILE A 60 -0.572 -8.248 -0.921 1.00 0.00 C ATOM 938 O ILE A 60 -0.247 -9.150 -1.692 1.00 0.00 O ATOM 939 CB ILE A 60 1.241 -6.991 0.296 1.00 0.00 C ATOM 940 CG1 ILE A 60 2.037 -5.686 0.353 1.00 0.00 C ATOM 941 CG2 ILE A 60 2.179 -8.175 0.112 1.00 0.00 C ATOM 942 CD1 ILE A 60 2.971 -5.596 1.541 1.00 0.00 C ATOM 0 H ILE A 60 -0.519 -5.231 0.104 1.00 0.00 H new ATOM 0 HA ILE A 60 0.759 -6.818 -1.801 1.00 0.00 H new ATOM 0 HB ILE A 60 0.704 -7.115 1.237 1.00 0.00 H new ATOM 0 HG12 ILE A 60 2.618 -5.585 -0.564 1.00 0.00 H new ATOM 0 HG13 ILE A 60 1.342 -4.847 0.384 1.00 0.00 H new ATOM 0 HG21 ILE A 60 2.896 -8.202 0.933 1.00 0.00 H new ATOM 0 HG22 ILE A 60 1.601 -9.099 0.104 1.00 0.00 H new ATOM 0 HG23 ILE A 60 2.713 -8.073 -0.833 1.00 0.00 H new ATOM 0 HD11 ILE A 60 3.502 -4.644 1.515 1.00 0.00 H new ATOM 0 HD12 ILE A 60 2.394 -5.665 2.463 1.00 0.00 H new ATOM 0 HD13 ILE A 60 3.691 -6.414 1.501 1.00 0.00 H new ATOM 954 N ARG A 61 -1.615 -8.341 -0.113 1.00 0.00 N ATOM 955 CA ARG A 61 -2.412 -9.557 -0.040 1.00 0.00 C ATOM 956 C ARG A 61 -3.402 -9.671 -1.203 1.00 0.00 C ATOM 957 O ARG A 61 -3.648 -10.768 -1.706 1.00 0.00 O ATOM 958 CB ARG A 61 -3.163 -9.612 1.295 1.00 0.00 C ATOM 959 CG ARG A 61 -4.249 -10.675 1.341 1.00 0.00 C ATOM 960 CD ARG A 61 -5.012 -10.649 2.655 1.00 0.00 C ATOM 961 NE ARG A 61 -6.380 -11.134 2.484 1.00 0.00 N ATOM 962 CZ ARG A 61 -7.176 -11.526 3.477 1.00 0.00 C ATOM 963 NH1 ARG A 61 -6.723 -11.605 4.723 1.00 0.00 N ATOM 964 NH2 ARG A 61 -8.429 -11.865 3.210 1.00 0.00 N ATOM 0 H ARG A 61 -1.930 -7.591 0.502 1.00 0.00 H new ATOM 0 HA ARG A 61 -1.726 -10.401 -0.112 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -2.448 -9.800 2.096 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -3.612 -8.638 1.490 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -4.943 -10.521 0.515 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -3.800 -11.659 1.201 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -4.495 -11.265 3.391 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -5.031 -9.632 3.047 1.00 0.00 H new ATOM 0 HE ARG A 61 -6.752 -11.175 1.535 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -5.754 -11.364 4.930 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -7.344 -11.907 5.473 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -8.775 -11.824 2.251 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -9.047 -12.167 3.963 1.00 0.00 H new ATOM 978 N ASP A 62 -3.973 -8.553 -1.634 1.00 0.00 N ATOM 979 CA ASP A 62 -5.054 -8.604 -2.615 1.00 0.00 C ATOM 980 C ASP A 62 -4.531 -8.665 -4.040 1.00 0.00 C ATOM 981 O ASP A 62 -5.197 -9.190 -4.934 1.00 0.00 O ATOM 982 CB ASP A 62 -6.002 -7.418 -2.454 1.00 0.00 C ATOM 983 CG ASP A 62 -7.299 -7.617 -3.212 1.00 0.00 C ATOM 984 OD1 ASP A 62 -8.096 -8.490 -2.803 1.00 0.00 O ATOM 985 OD2 ASP A 62 -7.533 -6.910 -4.209 1.00 0.00 O ATOM 0 H ASP A 62 -3.713 -7.615 -1.328 1.00 0.00 H new ATOM 0 HA ASP A 62 -5.607 -9.524 -2.423 1.00 0.00 H new ATOM 0 HB2 ASP A 62 -6.220 -7.270 -1.396 1.00 0.00 H new ATOM 0 HB3 ASP A 62 -5.511 -6.512 -2.808 1.00 0.00 H new ATOM 990 N THR A 63 -3.339 -8.152 -4.246 1.00 0.00 N ATOM 991 CA THR A 63 -2.724 -8.192 -5.562 1.00 0.00 C ATOM 992 C THR A 63 -1.504 -9.101 -5.549 1.00 0.00 C ATOM 993 O THR A 63 -0.560 -8.895 -4.786 1.00 0.00 O ATOM 994 CB THR A 63 -2.340 -6.786 -6.079 1.00 0.00 C ATOM 995 OG1 THR A 63 -1.455 -6.132 -5.166 1.00 0.00 O ATOM 996 CG2 THR A 63 -3.579 -5.930 -6.286 1.00 0.00 C ATOM 0 H THR A 63 -2.774 -7.703 -3.525 1.00 0.00 H new ATOM 0 HA THR A 63 -3.468 -8.594 -6.250 1.00 0.00 H new ATOM 0 HB THR A 63 -1.832 -6.913 -7.035 1.00 0.00 H new ATOM 0 HG1 THR A 63 -1.897 -6.033 -4.297 1.00 0.00 H new ATOM 0 HG21 THR A 63 -3.285 -4.946 -6.650 1.00 0.00 H new ATOM 0 HG22 THR A 63 -4.232 -6.406 -7.017 1.00 0.00 H new ATOM 0 HG23 THR A 63 -4.110 -5.823 -5.340 1.00 0.00 H new ATOM 1004 N VAL A 64 -1.532 -10.108 -6.411 1.00 0.00 N ATOM 1005 CA VAL A 64 -0.505 -11.140 -6.428 1.00 0.00 C ATOM 1006 C VAL A 64 0.834 -10.567 -6.881 1.00 0.00 C ATOM 1007 O VAL A 64 1.893 -11.043 -6.475 1.00 0.00 O ATOM 1008 CB VAL A 64 -0.909 -12.309 -7.349 1.00 0.00 C ATOM 1009 CG1 VAL A 64 0.100 -13.446 -7.263 1.00 0.00 C ATOM 1010 CG2 VAL A 64 -2.306 -12.802 -7.004 1.00 0.00 C ATOM 0 H VAL A 64 -2.261 -10.232 -7.113 1.00 0.00 H new ATOM 0 HA VAL A 64 -0.402 -11.516 -5.410 1.00 0.00 H new ATOM 0 HB VAL A 64 -0.916 -11.944 -8.376 1.00 0.00 H new ATOM 0 HG11 VAL A 64 -0.209 -14.257 -7.922 1.00 0.00 H new ATOM 0 HG12 VAL A 64 1.082 -13.085 -7.568 1.00 0.00 H new ATOM 0 HG13 VAL A 64 0.150 -13.811 -6.237 1.00 0.00 H new ATOM 0 HG21 VAL A 64 -2.574 -13.627 -7.664 1.00 0.00 H new ATOM 0 HG22 VAL A 64 -2.326 -13.144 -5.969 1.00 0.00 H new ATOM 0 HG23 VAL A 64 -3.021 -11.989 -7.131 1.00 0.00 H new ATOM 1020 N GLU A 65 0.782 -9.522 -7.698 1.00 0.00 N ATOM 1021 CA GLU A 65 1.992 -8.913 -8.237 1.00 0.00 C ATOM 1022 C GLU A 65 2.827 -8.268 -7.133 1.00 0.00 C ATOM 1023 O GLU A 65 4.052 -8.188 -7.236 1.00 0.00 O ATOM 1024 CB GLU A 65 1.642 -7.885 -9.315 1.00 0.00 C ATOM 1025 CG GLU A 65 0.823 -8.475 -10.451 1.00 0.00 C ATOM 1026 CD GLU A 65 0.642 -7.521 -11.611 1.00 0.00 C ATOM 1027 OE1 GLU A 65 -0.198 -6.605 -11.511 1.00 0.00 O ATOM 1028 OE2 GLU A 65 1.328 -7.698 -12.639 1.00 0.00 O ATOM 0 H GLU A 65 -0.085 -9.079 -8.002 1.00 0.00 H new ATOM 0 HA GLU A 65 2.590 -9.703 -8.690 1.00 0.00 H new ATOM 0 HB2 GLU A 65 1.086 -7.065 -8.861 1.00 0.00 H new ATOM 0 HB3 GLU A 65 2.562 -7.462 -9.719 1.00 0.00 H new ATOM 0 HG2 GLU A 65 1.309 -9.383 -10.808 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -0.157 -8.766 -10.072 1.00 0.00 H new ATOM 1035 N PHE A 66 2.169 -7.824 -6.067 1.00 0.00 N ATOM 1036 CA PHE A 66 2.874 -7.241 -4.929 1.00 0.00 C ATOM 1037 C PHE A 66 3.391 -8.330 -3.994 1.00 0.00 C ATOM 1038 O PHE A 66 4.084 -8.047 -3.017 1.00 0.00 O ATOM 1039 CB PHE A 66 1.981 -6.255 -4.176 1.00 0.00 C ATOM 1040 CG PHE A 66 1.919 -4.896 -4.821 1.00 0.00 C ATOM 1041 CD1 PHE A 66 1.138 -4.675 -5.943 1.00 0.00 C ATOM 1042 CD2 PHE A 66 2.649 -3.838 -4.301 1.00 0.00 C ATOM 1043 CE1 PHE A 66 1.085 -3.427 -6.533 1.00 0.00 C ATOM 1044 CE2 PHE A 66 2.599 -2.586 -4.887 1.00 0.00 C ATOM 1045 CZ PHE A 66 1.815 -2.382 -6.005 1.00 0.00 C ATOM 0 H PHE A 66 1.154 -7.856 -5.966 1.00 0.00 H new ATOM 0 HA PHE A 66 3.732 -6.689 -5.313 1.00 0.00 H new ATOM 0 HB2 PHE A 66 0.973 -6.665 -4.111 1.00 0.00 H new ATOM 0 HB3 PHE A 66 2.349 -6.149 -3.155 1.00 0.00 H new ATOM 0 HD1 PHE A 66 0.563 -5.488 -6.362 1.00 0.00 H new ATOM 0 HD2 PHE A 66 3.264 -3.993 -3.427 1.00 0.00 H new ATOM 0 HE1 PHE A 66 0.472 -3.269 -7.408 1.00 0.00 H new ATOM 0 HE2 PHE A 66 3.172 -1.770 -4.471 1.00 0.00 H new ATOM 0 HZ PHE A 66 1.773 -1.406 -6.466 1.00 0.00 H new ATOM 1055 N SER A 67 3.053 -9.574 -4.305 1.00 0.00 N ATOM 1056 CA SER A 67 3.600 -10.719 -3.593 1.00 0.00 C ATOM 1057 C SER A 67 4.803 -11.266 -4.361 1.00 0.00 C ATOM 1058 O SER A 67 5.435 -12.238 -3.943 1.00 0.00 O ATOM 1059 CB SER A 67 2.539 -11.812 -3.443 1.00 0.00 C ATOM 1060 OG SER A 67 1.384 -11.335 -2.774 1.00 0.00 O ATOM 0 H SER A 67 2.399 -9.816 -5.050 1.00 0.00 H new ATOM 0 HA SER A 67 3.914 -10.402 -2.599 1.00 0.00 H new ATOM 0 HB2 SER A 67 2.260 -12.186 -4.428 1.00 0.00 H new ATOM 0 HB3 SER A 67 2.958 -12.653 -2.890 1.00 0.00 H new ATOM 0 HG SER A 67 0.728 -12.059 -2.698 1.00 0.00 H new