USER MOD reduce.3.24.130724 H: found=0, std=0, add=383, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 377 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 42 CYS SG : rot -164:sc= -0.812 USER MOD Set 1.2: A 47 CYS SG : rot 151:sc= 0.35 USER MOD Set 1.3: A 60 HIS : no HD1:sc= -16! C(o=-31!,f=-33!) USER MOD Set 1.4: A 64 GLN : amide:sc= -2.32 K(o=-31,f=-34) USER MOD Set 1.5: A 65 HIS : no HE2:sc= -12.6! C(o=-31!,f=-32!) USER MOD Set 2.1: A 5 CYS SG : rot 144:sc= -3.24! USER MOD Set 2.2: A 10 CYS SG : rot -165:sc= 0.135 USER MOD Set 2.3: A 23 HIS : no HE2:sc= -0.55 K(o=-10,f=-11) USER MOD Set 2.4: A 28 HIS :FLIP no HD1:sc= -6.57! C(o=-11!,f=-10!) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ -150:sc= -0.147 (180deg=-0.882) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot -66:sc= 0.554 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 21 GLN : amide:sc= 0.205 K(o=0.21,f=-1.8!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= -0.0251 (180deg=-0.0251) USER MOD Single : A 43 ASN :FLIP amide:sc= -0.4 F(o=-1.8,f=-0.4) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0.0648 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 59 ASN :FLIP amide:sc= -0.417 F(o=-1.4,f=-0.42) USER MOD Single : A 62 ASN : amide:sc= -3.16! K(o=-3.2!,f=-3.9) USER MOD ----------------------------------------------------------------- ATOM 34 N LYS A 4 -10.171 -7.031 1.196 1.00 0.00 N ATOM 35 CA LYS A 4 -10.701 -5.879 1.925 1.00 0.00 C ATOM 36 C LYS A 4 -9.609 -4.884 2.314 1.00 0.00 C ATOM 37 O LYS A 4 -8.759 -5.189 3.151 1.00 0.00 O ATOM 38 CB LYS A 4 -11.439 -6.349 3.180 1.00 0.00 C ATOM 39 CG LYS A 4 -12.491 -5.367 3.672 1.00 0.00 C ATOM 40 CD LYS A 4 -12.338 -5.083 5.159 1.00 0.00 C ATOM 41 CE LYS A 4 -13.644 -4.606 5.775 1.00 0.00 C ATOM 42 NZ LYS A 4 -14.180 -5.580 6.765 1.00 0.00 N ATOM 0 HA LYS A 4 -11.391 -5.365 1.256 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -11.917 -7.307 2.973 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -10.713 -6.520 3.975 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -12.410 -4.435 3.112 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -13.485 -5.770 3.478 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -12.002 -5.986 5.670 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -11.567 -4.327 5.308 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -13.485 -3.644 6.262 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -14.380 -4.447 4.987 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -15.070 -5.218 7.162 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -14.356 -6.491 6.295 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -13.489 -5.713 7.531 1.00 0.00 H new ATOM 56 N CYS A 5 -9.639 -3.688 1.728 1.00 0.00 N ATOM 57 CA CYS A 5 -8.650 -2.664 2.059 1.00 0.00 C ATOM 58 C CYS A 5 -8.718 -2.348 3.552 1.00 0.00 C ATOM 59 O CYS A 5 -9.787 -2.042 4.080 1.00 0.00 O ATOM 60 CB CYS A 5 -8.896 -1.388 1.245 1.00 0.00 C ATOM 61 SG CYS A 5 -7.410 -0.405 0.937 1.00 0.00 S ATOM 0 H CYS A 5 -10.328 -3.407 1.030 1.00 0.00 H new ATOM 0 HA CYS A 5 -7.659 -3.044 1.812 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -9.342 -1.661 0.289 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -9.624 -0.770 1.771 1.00 0.00 H new ATOM 0 HG CYS A 5 -7.482 0.132 -0.245 1.00 0.00 H new ATOM 66 N LYS A 6 -7.580 -2.445 4.235 1.00 0.00 N ATOM 67 CA LYS A 6 -7.530 -2.191 5.673 1.00 0.00 C ATOM 68 C LYS A 6 -7.325 -0.711 5.994 1.00 0.00 C ATOM 69 O LYS A 6 -6.986 -0.360 7.124 1.00 0.00 O ATOM 70 CB LYS A 6 -6.419 -3.021 6.321 1.00 0.00 C ATOM 71 CG LYS A 6 -6.816 -3.625 7.659 1.00 0.00 C ATOM 72 CD LYS A 6 -6.427 -5.093 7.751 1.00 0.00 C ATOM 73 CE LYS A 6 -7.641 -6.000 7.625 1.00 0.00 C ATOM 74 NZ LYS A 6 -8.658 -5.717 8.674 1.00 0.00 N ATOM 0 H LYS A 6 -6.684 -2.697 3.818 1.00 0.00 H new ATOM 0 HA LYS A 6 -8.496 -2.486 6.083 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -6.131 -3.822 5.641 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.541 -2.391 6.462 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -6.336 -3.070 8.465 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -7.892 -3.524 7.799 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -5.711 -5.331 6.965 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -5.929 -5.280 8.703 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -8.090 -5.871 6.640 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -7.325 -7.041 7.697 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -9.178 -6.589 8.897 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -8.184 -5.367 9.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -9.323 -4.996 8.327 1.00 0.00 H new ATOM 88 N TRP A 7 -7.541 0.159 5.011 1.00 0.00 N ATOM 89 CA TRP A 7 -7.385 1.592 5.229 1.00 0.00 C ATOM 90 C TRP A 7 -8.646 2.171 5.861 1.00 0.00 C ATOM 91 O TRP A 7 -9.759 1.903 5.406 1.00 0.00 O ATOM 92 CB TRP A 7 -7.071 2.304 3.912 1.00 0.00 C ATOM 93 CG TRP A 7 -5.657 2.107 3.458 1.00 0.00 C ATOM 94 CD1 TRP A 7 -5.022 0.915 3.253 1.00 0.00 C ATOM 95 CD2 TRP A 7 -4.698 3.129 3.157 1.00 0.00 C ATOM 96 NE1 TRP A 7 -3.729 1.133 2.844 1.00 0.00 N ATOM 97 CE2 TRP A 7 -3.506 2.483 2.776 1.00 0.00 C ATOM 98 CE3 TRP A 7 -4.731 4.526 3.170 1.00 0.00 C ATOM 99 CZ2 TRP A 7 -2.360 3.187 2.414 1.00 0.00 C ATOM 100 CZ3 TRP A 7 -3.592 5.224 2.811 1.00 0.00 C ATOM 101 CH2 TRP A 7 -2.421 4.554 2.437 1.00 0.00 C ATOM 0 H TRP A 7 -7.822 -0.101 4.065 1.00 0.00 H new ATOM 0 HA TRP A 7 -6.550 1.750 5.912 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -7.748 1.940 3.139 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -7.263 3.371 4.028 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -5.471 -0.057 3.392 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -3.046 0.408 2.626 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -5.630 5.052 3.455 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -1.455 2.672 2.125 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -3.606 6.304 2.819 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -1.548 5.127 2.161 1.00 0.00 H new ATOM 112 N LYS A 8 -8.467 2.954 6.920 1.00 0.00 N ATOM 113 CA LYS A 8 -9.594 3.557 7.625 1.00 0.00 C ATOM 114 C LYS A 8 -10.286 4.617 6.774 1.00 0.00 C ATOM 115 O LYS A 8 -11.510 4.744 6.801 1.00 0.00 O ATOM 116 CB LYS A 8 -9.129 4.173 8.948 1.00 0.00 C ATOM 117 CG LYS A 8 -7.840 4.971 8.835 1.00 0.00 C ATOM 118 CD LYS A 8 -7.833 6.157 9.787 1.00 0.00 C ATOM 119 CE LYS A 8 -8.131 7.460 9.062 1.00 0.00 C ATOM 120 NZ LYS A 8 -9.395 8.084 9.540 1.00 0.00 N ATOM 0 H LYS A 8 -7.553 3.186 7.309 1.00 0.00 H new ATOM 0 HA LYS A 8 -10.314 2.765 7.830 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -9.915 4.823 9.331 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -8.989 3.377 9.679 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -6.990 4.324 9.052 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -7.718 5.324 7.811 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -8.573 5.999 10.571 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -6.861 6.226 10.276 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -7.304 8.155 9.210 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -8.201 7.272 7.991 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -9.563 8.970 9.021 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -10.188 7.431 9.376 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -9.319 8.287 10.557 1.00 0.00 H new ATOM 134 N GLU A 9 -9.499 5.380 6.025 1.00 0.00 N ATOM 135 CA GLU A 9 -10.044 6.432 5.174 1.00 0.00 C ATOM 136 C GLU A 9 -10.436 5.900 3.796 1.00 0.00 C ATOM 137 O GLU A 9 -10.735 6.679 2.891 1.00 0.00 O ATOM 138 CB GLU A 9 -9.029 7.566 5.021 1.00 0.00 C ATOM 139 CG GLU A 9 -9.647 8.881 4.576 1.00 0.00 C ATOM 140 CD GLU A 9 -8.870 10.086 5.070 1.00 0.00 C ATOM 141 OE1 GLU A 9 -7.714 10.266 4.634 1.00 0.00 O ATOM 142 OE2 GLU A 9 -9.419 10.850 5.892 1.00 0.00 O ATOM 0 H GLU A 9 -8.484 5.291 5.989 1.00 0.00 H new ATOM 0 HA GLU A 9 -10.945 6.810 5.657 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -8.520 7.717 5.973 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -8.270 7.268 4.298 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -9.695 8.906 3.487 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -10.672 8.939 4.942 1.00 0.00 H new ATOM 149 N CYS A 10 -10.430 4.579 3.632 1.00 0.00 N ATOM 150 CA CYS A 10 -10.782 3.979 2.350 1.00 0.00 C ATOM 151 C CYS A 10 -12.134 3.265 2.416 1.00 0.00 C ATOM 152 O CYS A 10 -12.326 2.361 3.229 1.00 0.00 O ATOM 153 CB CYS A 10 -9.700 2.987 1.929 1.00 0.00 C ATOM 154 SG CYS A 10 -9.879 2.371 0.241 1.00 0.00 S ATOM 0 H CYS A 10 -10.188 3.911 4.363 1.00 0.00 H new ATOM 0 HA CYS A 10 -10.858 4.780 1.615 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -8.726 3.465 2.028 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -9.711 2.141 2.616 1.00 0.00 H new ATOM 0 HG CYS A 10 -9.134 1.317 0.082 1.00 0.00 H new ATOM 159 N PRO A 11 -13.095 3.664 1.559 1.00 0.00 N ATOM 160 CA PRO A 11 -14.424 3.077 1.512 1.00 0.00 C ATOM 161 C PRO A 11 -14.598 2.096 0.352 1.00 0.00 C ATOM 162 O PRO A 11 -15.722 1.748 -0.010 1.00 0.00 O ATOM 163 CB PRO A 11 -15.274 4.317 1.274 1.00 0.00 C ATOM 164 CG PRO A 11 -14.431 5.181 0.380 1.00 0.00 C ATOM 165 CD PRO A 11 -12.989 4.745 0.569 1.00 0.00 C ATOM 0 HA PRO A 11 -14.668 2.496 2.401 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -16.223 4.064 0.802 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -15.509 4.824 2.210 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -14.734 5.069 -0.661 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -14.552 6.234 0.636 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -12.548 4.395 -0.364 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -12.365 5.562 0.930 1.00 0.00 H new ATOM 173 N GLU A 12 -13.486 1.671 -0.245 1.00 0.00 N ATOM 174 CA GLU A 12 -13.534 0.752 -1.379 1.00 0.00 C ATOM 175 C GLU A 12 -12.999 -0.629 -1.016 1.00 0.00 C ATOM 176 O GLU A 12 -12.044 -0.759 -0.249 1.00 0.00 O ATOM 177 CB GLU A 12 -12.736 1.325 -2.552 1.00 0.00 C ATOM 178 CG GLU A 12 -13.569 2.179 -3.494 1.00 0.00 C ATOM 179 CD GLU A 12 -14.511 1.354 -4.349 1.00 0.00 C ATOM 180 OE1 GLU A 12 -15.637 1.824 -4.614 1.00 0.00 O ATOM 181 OE2 GLU A 12 -14.122 0.238 -4.753 1.00 0.00 O ATOM 0 H GLU A 12 -12.545 1.947 0.036 1.00 0.00 H new ATOM 0 HA GLU A 12 -14.580 0.639 -1.665 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -11.913 1.925 -2.163 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -12.293 0.504 -3.115 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -14.147 2.897 -2.912 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -12.906 2.753 -4.141 1.00 0.00 H new ATOM 188 N SER A 13 -13.622 -1.659 -1.583 1.00 0.00 N ATOM 189 CA SER A 13 -13.217 -3.038 -1.337 1.00 0.00 C ATOM 190 C SER A 13 -12.716 -3.690 -2.624 1.00 0.00 C ATOM 191 O SER A 13 -12.966 -3.192 -3.721 1.00 0.00 O ATOM 192 CB SER A 13 -14.386 -3.843 -0.766 1.00 0.00 C ATOM 193 OG SER A 13 -15.507 -3.798 -1.630 1.00 0.00 O ATOM 0 H SER A 13 -14.413 -1.562 -2.219 1.00 0.00 H new ATOM 0 HA SER A 13 -12.404 -3.030 -0.611 1.00 0.00 H new ATOM 0 HB2 SER A 13 -14.080 -4.878 -0.616 1.00 0.00 H new ATOM 0 HB3 SER A 13 -14.661 -3.447 0.212 1.00 0.00 H new ATOM 0 HG SER A 13 -16.240 -4.321 -1.243 1.00 0.00 H new ATOM 199 N ALA A 14 -12.004 -4.804 -2.482 1.00 0.00 N ATOM 200 CA ALA A 14 -11.464 -5.521 -3.633 1.00 0.00 C ATOM 201 C ALA A 14 -12.157 -6.866 -3.826 1.00 0.00 C ATOM 202 O ALA A 14 -12.712 -7.432 -2.884 1.00 0.00 O ATOM 203 CB ALA A 14 -9.965 -5.719 -3.473 1.00 0.00 C ATOM 0 H ALA A 14 -11.787 -5.230 -1.581 1.00 0.00 H new ATOM 0 HA ALA A 14 -11.651 -4.918 -4.521 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -9.574 -6.255 -4.338 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -9.476 -4.748 -3.397 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -9.769 -6.296 -2.569 1.00 0.00 H new ATOM 209 N SER A 15 -12.119 -7.373 -5.056 1.00 0.00 N ATOM 210 CA SER A 15 -12.743 -8.652 -5.379 1.00 0.00 C ATOM 211 C SER A 15 -11.746 -9.803 -5.251 1.00 0.00 C ATOM 212 O SER A 15 -12.139 -10.955 -5.068 1.00 0.00 O ATOM 213 CB SER A 15 -13.319 -8.616 -6.795 1.00 0.00 C ATOM 214 OG SER A 15 -12.337 -8.217 -7.736 1.00 0.00 O ATOM 0 H SER A 15 -11.662 -6.917 -5.845 1.00 0.00 H new ATOM 0 HA SER A 15 -13.550 -8.820 -4.666 1.00 0.00 H new ATOM 0 HB2 SER A 15 -13.702 -9.601 -7.060 1.00 0.00 H new ATOM 0 HB3 SER A 15 -14.162 -7.926 -6.830 1.00 0.00 H new ATOM 0 HG SER A 15 -12.084 -7.285 -7.570 1.00 0.00 H new ATOM 220 N SER A 16 -10.458 -9.487 -5.350 1.00 0.00 N ATOM 221 CA SER A 16 -9.412 -10.500 -5.244 1.00 0.00 C ATOM 222 C SER A 16 -8.209 -9.965 -4.469 1.00 0.00 C ATOM 223 O SER A 16 -8.003 -8.755 -4.384 1.00 0.00 O ATOM 224 CB SER A 16 -8.972 -10.958 -6.636 1.00 0.00 C ATOM 225 OG SER A 16 -8.573 -12.317 -6.624 1.00 0.00 O ATOM 0 H SER A 16 -10.114 -8.539 -5.503 1.00 0.00 H new ATOM 0 HA SER A 16 -9.822 -11.351 -4.701 1.00 0.00 H new ATOM 0 HB2 SER A 16 -9.791 -10.823 -7.342 1.00 0.00 H new ATOM 0 HB3 SER A 16 -8.146 -10.337 -6.982 1.00 0.00 H new ATOM 0 HG SER A 16 -8.298 -12.585 -7.526 1.00 0.00 H new ATOM 231 N LEU A 17 -7.415 -10.876 -3.909 1.00 0.00 N ATOM 232 CA LEU A 17 -6.228 -10.494 -3.144 1.00 0.00 C ATOM 233 C LEU A 17 -5.359 -9.524 -3.938 1.00 0.00 C ATOM 234 O LEU A 17 -4.775 -8.595 -3.382 1.00 0.00 O ATOM 235 CB LEU A 17 -5.419 -11.741 -2.768 1.00 0.00 C ATOM 236 CG LEU A 17 -4.034 -11.473 -2.172 1.00 0.00 C ATOM 237 CD1 LEU A 17 -4.139 -11.185 -0.683 1.00 0.00 C ATOM 238 CD2 LEU A 17 -3.111 -12.656 -2.424 1.00 0.00 C ATOM 0 H LEU A 17 -7.571 -11.882 -3.970 1.00 0.00 H new ATOM 0 HA LEU A 17 -6.555 -9.993 -2.233 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -5.997 -12.325 -2.052 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -5.299 -12.357 -3.659 1.00 0.00 H new ATOM 0 HG LEU A 17 -3.612 -10.595 -2.661 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -3.145 -10.997 -0.278 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -4.767 -10.308 -0.525 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -4.581 -12.043 -0.177 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -2.130 -12.450 -1.995 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -3.530 -13.549 -1.961 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -3.010 -12.817 -3.497 1.00 0.00 H new ATOM 250 N PHE A 18 -5.284 -9.751 -5.242 1.00 0.00 N ATOM 251 CA PHE A 18 -4.495 -8.909 -6.127 1.00 0.00 C ATOM 252 C PHE A 18 -5.105 -7.516 -6.253 1.00 0.00 C ATOM 253 O PHE A 18 -4.387 -6.528 -6.405 1.00 0.00 O ATOM 254 CB PHE A 18 -4.380 -9.552 -7.510 1.00 0.00 C ATOM 255 CG PHE A 18 -3.898 -10.975 -7.474 1.00 0.00 C ATOM 256 CD1 PHE A 18 -2.543 -11.261 -7.434 1.00 0.00 C ATOM 257 CD2 PHE A 18 -4.801 -12.026 -7.480 1.00 0.00 C ATOM 258 CE1 PHE A 18 -2.096 -12.568 -7.401 1.00 0.00 C ATOM 259 CE2 PHE A 18 -4.361 -13.336 -7.447 1.00 0.00 C ATOM 260 CZ PHE A 18 -3.007 -13.607 -7.408 1.00 0.00 C ATOM 0 H PHE A 18 -5.765 -10.518 -5.712 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.500 -8.810 -5.693 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -5.354 -9.519 -7.999 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.697 -8.961 -8.120 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -1.827 -10.452 -7.429 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -5.861 -11.819 -7.511 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -1.037 -12.777 -7.370 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -5.075 -14.146 -7.452 1.00 0.00 H new ATOM 0 HZ PHE A 18 -2.661 -14.630 -7.383 1.00 0.00 H new ATOM 270 N ASP A 19 -6.434 -7.445 -6.218 1.00 0.00 N ATOM 271 CA ASP A 19 -7.125 -6.168 -6.362 1.00 0.00 C ATOM 272 C ASP A 19 -6.717 -5.173 -5.278 1.00 0.00 C ATOM 273 O ASP A 19 -6.451 -4.012 -5.585 1.00 0.00 O ATOM 274 CB ASP A 19 -8.639 -6.377 -6.332 1.00 0.00 C ATOM 275 CG ASP A 19 -9.214 -6.637 -7.710 1.00 0.00 C ATOM 276 OD1 ASP A 19 -8.448 -7.057 -8.604 1.00 0.00 O ATOM 277 OD2 ASP A 19 -10.430 -6.421 -7.897 1.00 0.00 O ATOM 0 H ASP A 19 -7.048 -8.250 -6.092 1.00 0.00 H new ATOM 0 HA ASP A 19 -6.835 -5.749 -7.325 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -8.874 -7.217 -5.679 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -9.116 -5.496 -5.902 1.00 0.00 H new ATOM 282 N LEU A 20 -6.651 -5.607 -4.017 1.00 0.00 N ATOM 283 CA LEU A 20 -6.257 -4.697 -2.950 1.00 0.00 C ATOM 284 C LEU A 20 -4.827 -4.216 -3.157 1.00 0.00 C ATOM 285 O LEU A 20 -4.534 -3.032 -3.006 1.00 0.00 O ATOM 286 CB LEU A 20 -6.387 -5.360 -1.580 1.00 0.00 C ATOM 287 CG LEU A 20 -7.045 -4.487 -0.511 1.00 0.00 C ATOM 288 CD1 LEU A 20 -6.334 -3.145 -0.406 1.00 0.00 C ATOM 289 CD2 LEU A 20 -8.519 -4.288 -0.828 1.00 0.00 C ATOM 0 H LEU A 20 -6.860 -6.560 -3.719 1.00 0.00 H new ATOM 0 HA LEU A 20 -6.930 -3.840 -2.983 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -6.966 -6.277 -1.688 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -5.394 -5.648 -1.235 1.00 0.00 H new ATOM 0 HG LEU A 20 -6.963 -4.993 0.451 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -6.816 -2.537 0.360 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -5.290 -3.306 -0.137 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -6.386 -2.629 -1.365 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -8.976 -3.665 -0.059 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -8.620 -3.800 -1.798 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -9.019 -5.256 -0.855 1.00 0.00 H new ATOM 301 N GLN A 21 -3.939 -5.143 -3.502 1.00 0.00 N ATOM 302 CA GLN A 21 -2.539 -4.806 -3.723 1.00 0.00 C ATOM 303 C GLN A 21 -2.394 -3.751 -4.808 1.00 0.00 C ATOM 304 O GLN A 21 -1.709 -2.751 -4.618 1.00 0.00 O ATOM 305 CB GLN A 21 -1.755 -6.053 -4.129 1.00 0.00 C ATOM 306 CG GLN A 21 -0.344 -6.101 -3.566 1.00 0.00 C ATOM 307 CD GLN A 21 0.542 -7.085 -4.304 1.00 0.00 C ATOM 308 OE1 GLN A 21 0.390 -7.293 -5.508 1.00 0.00 O ATOM 309 NE2 GLN A 21 1.475 -7.695 -3.584 1.00 0.00 N ATOM 0 H GLN A 21 -4.164 -6.129 -3.634 1.00 0.00 H new ATOM 0 HA GLN A 21 -2.142 -4.407 -2.790 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -2.299 -6.937 -3.797 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -1.704 -6.101 -5.217 1.00 0.00 H new ATOM 0 HG2 GLN A 21 0.099 -5.107 -3.620 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -0.386 -6.375 -2.512 1.00 0.00 H new ATOM 0 HE21 GLN A 21 1.565 -7.492 -2.588 1.00 0.00 H new ATOM 0 HE22 GLN A 21 2.102 -8.367 -4.026 1.00 0.00 H new ATOM 318 N ARG A 22 -3.046 -3.984 -5.943 1.00 0.00 N ATOM 319 CA ARG A 22 -2.980 -3.056 -7.064 1.00 0.00 C ATOM 320 C ARG A 22 -3.685 -1.746 -6.744 1.00 0.00 C ATOM 321 O ARG A 22 -3.154 -0.665 -7.000 1.00 0.00 O ATOM 322 CB ARG A 22 -3.594 -3.690 -8.314 1.00 0.00 C ATOM 323 CG ARG A 22 -2.675 -3.648 -9.523 1.00 0.00 C ATOM 324 CD ARG A 22 -3.457 -3.749 -10.822 1.00 0.00 C ATOM 325 NE ARG A 22 -2.604 -4.128 -11.947 1.00 0.00 N ATOM 326 CZ ARG A 22 -2.045 -5.329 -12.082 1.00 0.00 C ATOM 327 NH1 ARG A 22 -2.249 -6.270 -11.169 1.00 0.00 N ATOM 328 NH2 ARG A 22 -1.281 -5.589 -13.134 1.00 0.00 N ATOM 0 H ARG A 22 -3.625 -4.807 -6.110 1.00 0.00 H new ATOM 0 HA ARG A 22 -1.929 -2.836 -7.252 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -3.851 -4.727 -8.098 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -4.524 -3.174 -8.555 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -2.102 -2.721 -9.513 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -1.958 -4.467 -9.465 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -4.255 -4.483 -10.709 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -3.933 -2.791 -11.034 1.00 0.00 H new ATOM 0 HE ARG A 22 -2.427 -3.432 -12.671 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -2.837 -6.075 -10.358 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -1.818 -7.188 -11.278 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -1.122 -4.869 -13.839 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -0.852 -6.509 -13.238 1.00 0.00 H new ATOM 342 N HIS A 23 -4.882 -1.847 -6.184 1.00 0.00 N ATOM 343 CA HIS A 23 -5.660 -0.669 -5.830 1.00 0.00 C ATOM 344 C HIS A 23 -4.895 0.210 -4.843 1.00 0.00 C ATOM 345 O HIS A 23 -4.999 1.433 -4.881 1.00 0.00 O ATOM 346 CB HIS A 23 -7.019 -1.095 -5.249 1.00 0.00 C ATOM 347 CG HIS A 23 -7.541 -0.207 -4.160 1.00 0.00 C ATOM 348 ND1 HIS A 23 -8.565 0.698 -4.348 1.00 0.00 N ATOM 349 CD2 HIS A 23 -7.180 -0.099 -2.861 1.00 0.00 C ATOM 350 CE1 HIS A 23 -8.809 1.324 -3.211 1.00 0.00 C ATOM 351 NE2 HIS A 23 -7.982 0.857 -2.294 1.00 0.00 N ATOM 0 H HIS A 23 -5.336 -2.734 -5.965 1.00 0.00 H new ATOM 0 HA HIS A 23 -5.835 -0.080 -6.730 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -7.751 -1.125 -6.056 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -6.931 -2.110 -4.861 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -9.057 0.859 -5.227 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -6.404 -0.661 -2.363 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -9.557 2.088 -3.058 1.00 0.00 H new ATOM 359 N LEU A 24 -4.131 -0.419 -3.957 1.00 0.00 N ATOM 360 CA LEU A 24 -3.364 0.320 -2.963 1.00 0.00 C ATOM 361 C LEU A 24 -2.210 1.087 -3.596 1.00 0.00 C ATOM 362 O LEU A 24 -2.021 2.272 -3.326 1.00 0.00 O ATOM 363 CB LEU A 24 -2.840 -0.623 -1.877 1.00 0.00 C ATOM 364 CG LEU A 24 -3.307 -0.287 -0.457 1.00 0.00 C ATOM 365 CD1 LEU A 24 -3.781 -1.539 0.268 1.00 0.00 C ATOM 366 CD2 LEU A 24 -2.192 0.398 0.323 1.00 0.00 C ATOM 0 H LEU A 24 -4.027 -1.432 -3.907 1.00 0.00 H new ATOM 0 HA LEU A 24 -4.036 1.047 -2.508 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.152 -1.640 -2.116 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.750 -0.610 -1.899 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.150 0.401 -0.528 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -4.108 -1.275 1.274 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -4.613 -1.983 -0.279 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.962 -2.256 0.329 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.541 0.630 1.329 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.329 -0.265 0.382 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -1.907 1.320 -0.183 1.00 0.00 H new ATOM 378 N LEU A 25 -1.429 0.405 -4.422 1.00 0.00 N ATOM 379 CA LEU A 25 -0.283 1.040 -5.065 1.00 0.00 C ATOM 380 C LEU A 25 -0.709 2.187 -5.979 1.00 0.00 C ATOM 381 O LEU A 25 -0.099 3.254 -5.970 1.00 0.00 O ATOM 382 CB LEU A 25 0.554 0.020 -5.863 1.00 0.00 C ATOM 383 CG LEU A 25 -0.181 -1.228 -6.377 1.00 0.00 C ATOM 384 CD1 LEU A 25 -0.273 -1.221 -7.892 1.00 0.00 C ATOM 385 CD2 LEU A 25 0.526 -2.491 -5.906 1.00 0.00 C ATOM 0 H LEU A 25 -1.564 -0.577 -4.662 1.00 0.00 H new ATOM 0 HA LEU A 25 0.334 1.449 -4.265 1.00 0.00 H new ATOM 0 HB2 LEU A 25 0.990 0.534 -6.719 1.00 0.00 H new ATOM 0 HB3 LEU A 25 1.381 -0.308 -5.233 1.00 0.00 H new ATOM 0 HG LEU A 25 -1.192 -1.213 -5.971 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -0.798 -2.115 -8.229 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -0.818 -0.336 -8.219 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.730 -1.207 -8.317 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -0.006 -3.366 -6.278 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.548 -2.499 -6.286 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.544 -2.513 -4.816 1.00 0.00 H new ATOM 397 N LYS A 26 -1.743 1.969 -6.780 1.00 0.00 N ATOM 398 CA LYS A 26 -2.214 3.000 -7.701 1.00 0.00 C ATOM 399 C LYS A 26 -3.080 4.067 -7.021 1.00 0.00 C ATOM 400 O LYS A 26 -2.973 5.253 -7.333 1.00 0.00 O ATOM 401 CB LYS A 26 -2.991 2.354 -8.850 1.00 0.00 C ATOM 402 CG LYS A 26 -4.381 1.872 -8.466 1.00 0.00 C ATOM 403 CD LYS A 26 -5.155 1.378 -9.679 1.00 0.00 C ATOM 404 CE LYS A 26 -5.845 0.052 -9.402 1.00 0.00 C ATOM 405 NZ LYS A 26 -7.258 0.240 -8.972 1.00 0.00 N ATOM 0 H LYS A 26 -2.269 1.096 -6.813 1.00 0.00 H new ATOM 0 HA LYS A 26 -1.329 3.510 -8.082 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.080 3.073 -9.664 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -2.418 1.509 -9.232 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.299 1.069 -7.734 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -4.930 2.684 -7.989 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -5.898 2.122 -9.965 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -4.475 1.265 -10.524 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.818 -0.566 -10.300 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -5.299 -0.487 -8.628 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -7.693 -0.688 -8.793 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -7.283 0.808 -8.101 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -7.786 0.731 -9.721 1.00 0.00 H new ATOM 419 N ASP A 27 -3.972 3.635 -6.133 1.00 0.00 N ATOM 420 CA ASP A 27 -4.895 4.552 -5.459 1.00 0.00 C ATOM 421 C ASP A 27 -4.313 5.241 -4.223 1.00 0.00 C ATOM 422 O ASP A 27 -4.578 6.422 -3.993 1.00 0.00 O ATOM 423 CB ASP A 27 -6.175 3.811 -5.070 1.00 0.00 C ATOM 424 CG ASP A 27 -7.396 4.709 -5.108 1.00 0.00 C ATOM 425 OD1 ASP A 27 -7.794 5.125 -6.216 1.00 0.00 O ATOM 426 OD2 ASP A 27 -7.956 4.995 -4.028 1.00 0.00 O ATOM 0 H ASP A 27 -4.077 2.657 -5.862 1.00 0.00 H new ATOM 0 HA ASP A 27 -5.103 5.342 -6.180 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -6.325 2.970 -5.747 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -6.062 3.398 -4.068 1.00 0.00 H new ATOM 431 N HIS A 28 -3.573 4.507 -3.398 1.00 0.00 N ATOM 432 CA HIS A 28 -3.036 5.085 -2.164 1.00 0.00 C ATOM 433 C HIS A 28 -1.627 5.650 -2.325 1.00 0.00 C ATOM 434 O HIS A 28 -1.078 6.213 -1.379 1.00 0.00 O ATOM 435 CB HIS A 28 -3.060 4.050 -1.037 1.00 0.00 C ATOM 436 CG HIS A 28 -4.442 3.683 -0.590 1.00 0.00 C ATOM 437 ND1 HIS A 28 -5.224 2.627 -0.913 1.00 0.00 N flip ATOM 438 CD2 HIS A 28 -5.178 4.440 0.299 1.00 0.00 C flip ATOM 439 CE1 HIS A 28 -6.401 2.760 -0.224 1.00 0.00 C flip ATOM 440 NE2 HIS A 28 -6.350 3.862 0.502 1.00 0.00 N flip ATOM 0 H HIS A 28 -3.333 3.528 -3.554 1.00 0.00 H new ATOM 0 HA HIS A 28 -3.684 5.924 -1.911 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -2.544 3.150 -1.371 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -2.503 4.440 -0.185 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -4.848 5.361 0.757 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -7.235 2.075 -0.268 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -7.088 4.208 1.115 1.00 0.00 H new ATOM 624 N LEU A 40 10.807 3.628 0.771 1.00 0.00 N ATOM 625 CA LEU A 40 9.433 4.019 1.055 1.00 0.00 C ATOM 626 C LEU A 40 8.924 3.315 2.311 1.00 0.00 C ATOM 627 O LEU A 40 9.351 2.205 2.628 1.00 0.00 O ATOM 628 CB LEU A 40 8.536 3.699 -0.138 1.00 0.00 C ATOM 629 CG LEU A 40 7.498 4.776 -0.474 1.00 0.00 C ATOM 630 CD1 LEU A 40 7.640 5.226 -1.921 1.00 0.00 C ATOM 631 CD2 LEU A 40 6.088 4.268 -0.210 1.00 0.00 C ATOM 0 HA LEU A 40 9.407 5.094 1.231 1.00 0.00 H new ATOM 0 HB2 LEU A 40 9.165 3.536 -1.013 1.00 0.00 H new ATOM 0 HB3 LEU A 40 8.015 2.762 0.059 1.00 0.00 H new ATOM 0 HG LEU A 40 7.679 5.634 0.173 1.00 0.00 H new ATOM 0 HD11 LEU A 40 6.894 5.990 -2.139 1.00 0.00 H new ATOM 0 HD12 LEU A 40 8.637 5.637 -2.078 1.00 0.00 H new ATOM 0 HD13 LEU A 40 7.490 4.374 -2.584 1.00 0.00 H new ATOM 0 HD21 LEU A 40 5.368 5.049 -0.455 1.00 0.00 H new ATOM 0 HD22 LEU A 40 5.896 3.390 -0.827 1.00 0.00 H new ATOM 0 HD23 LEU A 40 5.989 4.001 0.842 1.00 0.00 H new ATOM 643 N ALA A 41 8.026 3.977 3.033 1.00 0.00 N ATOM 644 CA ALA A 41 7.475 3.427 4.268 1.00 0.00 C ATOM 645 C ALA A 41 5.968 3.201 4.176 1.00 0.00 C ATOM 646 O ALA A 41 5.268 3.896 3.440 1.00 0.00 O ATOM 647 CB ALA A 41 7.798 4.344 5.438 1.00 0.00 C ATOM 0 H ALA A 41 7.663 4.897 2.784 1.00 0.00 H new ATOM 0 HA ALA A 41 7.940 2.454 4.428 1.00 0.00 H new ATOM 0 HB1 ALA A 41 7.383 3.925 6.354 1.00 0.00 H new ATOM 0 HB2 ALA A 41 8.879 4.437 5.539 1.00 0.00 H new ATOM 0 HB3 ALA A 41 7.364 5.328 5.260 1.00 0.00 H new ATOM 653 N CYS A 42 5.477 2.226 4.941 1.00 0.00 N ATOM 654 CA CYS A 42 4.053 1.906 4.963 1.00 0.00 C ATOM 655 C CYS A 42 3.264 3.120 5.437 1.00 0.00 C ATOM 656 O CYS A 42 3.725 3.875 6.294 1.00 0.00 O ATOM 657 CB CYS A 42 3.794 0.717 5.891 1.00 0.00 C ATOM 658 SG CYS A 42 2.322 -0.260 5.477 1.00 0.00 S ATOM 0 H CYS A 42 6.047 1.644 5.554 1.00 0.00 H new ATOM 0 HA CYS A 42 3.731 1.639 3.956 1.00 0.00 H new ATOM 0 HB2 CYS A 42 4.665 0.062 5.872 1.00 0.00 H new ATOM 0 HB3 CYS A 42 3.694 1.085 6.912 1.00 0.00 H new ATOM 0 HG CYS A 42 1.997 -1.006 6.491 1.00 0.00 H new ATOM 663 N ASN A 43 2.095 3.328 4.847 1.00 0.00 N ATOM 664 CA ASN A 43 1.270 4.480 5.183 1.00 0.00 C ATOM 665 C ASN A 43 0.015 4.087 5.954 1.00 0.00 C ATOM 666 O ASN A 43 -1.052 4.668 5.755 1.00 0.00 O ATOM 667 CB ASN A 43 0.900 5.226 3.901 1.00 0.00 C ATOM 668 CG ASN A 43 2.123 5.526 3.054 1.00 0.00 C ATOM 669 OD1 ASN A 43 2.718 4.484 2.475 1.00 0.00 O flip ATOM 670 ND2 ASN A 43 2.531 6.680 2.920 1.00 0.00 N flip ATOM 0 H ASN A 43 1.697 2.716 4.135 1.00 0.00 H new ATOM 0 HA ASN A 43 1.849 5.131 5.837 1.00 0.00 H new ATOM 0 HB2 ASN A 43 0.195 4.629 3.323 1.00 0.00 H new ATOM 0 HB3 ASN A 43 0.395 6.158 4.155 1.00 0.00 H new ATOM 0 HD21 ASN A 43 2.045 7.449 3.381 1.00 0.00 H new ATOM 0 HD22 ASN A 43 3.355 6.867 2.348 1.00 0.00 H new ATOM 677 N TRP A 44 0.149 3.115 6.848 1.00 0.00 N ATOM 678 CA TRP A 44 -0.977 2.672 7.660 1.00 0.00 C ATOM 679 C TRP A 44 -0.981 3.401 9.001 1.00 0.00 C ATOM 680 O TRP A 44 0.071 3.766 9.524 1.00 0.00 O ATOM 681 CB TRP A 44 -0.934 1.159 7.869 1.00 0.00 C ATOM 682 CG TRP A 44 -2.124 0.451 7.298 1.00 0.00 C ATOM 683 CD1 TRP A 44 -3.366 0.344 7.857 1.00 0.00 C ATOM 684 CD2 TRP A 44 -2.185 -0.249 6.051 1.00 0.00 C ATOM 685 NE1 TRP A 44 -4.191 -0.385 7.034 1.00 0.00 N ATOM 686 CE2 TRP A 44 -3.489 -0.759 5.920 1.00 0.00 C ATOM 687 CE3 TRP A 44 -1.261 -0.494 5.034 1.00 0.00 C ATOM 688 CZ2 TRP A 44 -3.890 -1.500 4.811 1.00 0.00 C ATOM 689 CZ3 TRP A 44 -1.659 -1.229 3.935 1.00 0.00 C ATOM 690 CH2 TRP A 44 -2.964 -1.724 3.831 1.00 0.00 C ATOM 0 H TRP A 44 1.023 2.620 7.029 1.00 0.00 H new ATOM 0 HA TRP A 44 -1.899 2.913 7.131 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -0.028 0.761 7.411 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -0.871 0.948 8.936 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -3.657 0.770 8.806 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -5.168 -0.611 7.223 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -0.252 -0.115 5.105 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -4.896 -1.884 4.728 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -0.952 -1.425 3.143 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -3.245 -2.295 2.958 1.00 0.00 H new ATOM 701 N GLU A 45 -2.172 3.626 9.540 1.00 0.00 N ATOM 702 CA GLU A 45 -2.324 4.332 10.808 1.00 0.00 C ATOM 703 C GLU A 45 -1.499 3.700 11.930 1.00 0.00 C ATOM 704 O GLU A 45 -0.783 4.400 12.647 1.00 0.00 O ATOM 705 CB GLU A 45 -3.799 4.374 11.212 1.00 0.00 C ATOM 706 CG GLU A 45 -4.438 3.000 11.330 1.00 0.00 C ATOM 707 CD GLU A 45 -5.935 3.031 11.090 1.00 0.00 C ATOM 708 OE1 GLU A 45 -6.635 3.781 11.802 1.00 0.00 O ATOM 709 OE2 GLU A 45 -6.406 2.306 10.188 1.00 0.00 O ATOM 0 H GLU A 45 -3.051 3.329 9.117 1.00 0.00 H new ATOM 0 HA GLU A 45 -1.951 5.345 10.658 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -3.891 4.891 12.167 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -4.351 4.960 10.478 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -3.973 2.324 10.613 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -4.241 2.596 12.323 1.00 0.00 H new ATOM 716 N ASP A 46 -1.622 2.387 12.103 1.00 0.00 N ATOM 717 CA ASP A 46 -0.902 1.693 13.171 1.00 0.00 C ATOM 718 C ASP A 46 0.341 0.960 12.667 1.00 0.00 C ATOM 719 O ASP A 46 1.280 0.732 13.430 1.00 0.00 O ATOM 720 CB ASP A 46 -1.833 0.702 13.869 1.00 0.00 C ATOM 721 CG ASP A 46 -2.954 1.393 14.621 1.00 0.00 C ATOM 722 OD1 ASP A 46 -4.085 0.862 14.620 1.00 0.00 O ATOM 723 OD2 ASP A 46 -2.701 2.464 15.210 1.00 0.00 O ATOM 0 H ASP A 46 -2.208 1.785 11.524 1.00 0.00 H new ATOM 0 HA ASP A 46 -0.566 2.455 13.874 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -2.259 0.025 13.129 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -1.255 0.092 14.564 1.00 0.00 H new ATOM 728 N CYS A 47 0.346 0.573 11.397 1.00 0.00 N ATOM 729 CA CYS A 47 1.483 -0.153 10.836 1.00 0.00 C ATOM 730 C CYS A 47 2.713 0.737 10.694 1.00 0.00 C ATOM 731 O CYS A 47 2.618 1.890 10.274 1.00 0.00 O ATOM 732 CB CYS A 47 1.129 -0.757 9.477 1.00 0.00 C ATOM 733 SG CYS A 47 2.310 -1.996 8.901 1.00 0.00 S ATOM 0 H CYS A 47 -0.415 0.747 10.741 1.00 0.00 H new ATOM 0 HA CYS A 47 1.721 -0.955 11.535 1.00 0.00 H new ATOM 0 HB2 CYS A 47 0.140 -1.212 9.538 1.00 0.00 H new ATOM 0 HB3 CYS A 47 1.067 0.043 8.739 1.00 0.00 H new ATOM 0 HG CYS A 47 1.701 -2.854 8.137 1.00 0.00 H new ATOM 738 N ASP A 48 3.869 0.175 11.032 1.00 0.00 N ATOM 739 CA ASP A 48 5.136 0.889 10.931 1.00 0.00 C ATOM 740 C ASP A 48 6.049 0.194 9.925 1.00 0.00 C ATOM 741 O ASP A 48 7.274 0.264 10.023 1.00 0.00 O ATOM 742 CB ASP A 48 5.819 0.963 12.298 1.00 0.00 C ATOM 743 CG ASP A 48 5.094 1.885 13.258 1.00 0.00 C ATOM 744 OD1 ASP A 48 5.127 3.114 13.039 1.00 0.00 O ATOM 745 OD2 ASP A 48 4.492 1.378 14.228 1.00 0.00 O ATOM 0 H ASP A 48 3.954 -0.780 11.381 1.00 0.00 H new ATOM 0 HA ASP A 48 4.937 1.904 10.587 1.00 0.00 H new ATOM 0 HB2 ASP A 48 5.872 -0.037 12.729 1.00 0.00 H new ATOM 0 HB3 ASP A 48 6.844 1.310 12.170 1.00 0.00 H new ATOM 750 N PHE A 49 5.432 -0.481 8.958 1.00 0.00 N ATOM 751 CA PHE A 49 6.162 -1.202 7.924 1.00 0.00 C ATOM 752 C PHE A 49 6.978 -0.252 7.058 1.00 0.00 C ATOM 753 O PHE A 49 6.549 0.860 6.759 1.00 0.00 O ATOM 754 CB PHE A 49 5.208 -2.023 7.053 1.00 0.00 C ATOM 755 CG PHE A 49 5.832 -2.499 5.771 1.00 0.00 C ATOM 756 CD1 PHE A 49 6.608 -3.639 5.761 1.00 0.00 C ATOM 757 CD2 PHE A 49 5.645 -1.810 4.583 1.00 0.00 C ATOM 758 CE1 PHE A 49 7.188 -4.092 4.591 1.00 0.00 C ATOM 759 CE2 PHE A 49 6.221 -2.254 3.412 1.00 0.00 C ATOM 760 CZ PHE A 49 6.993 -3.396 3.414 1.00 0.00 C ATOM 0 H PHE A 49 4.418 -0.542 8.871 1.00 0.00 H new ATOM 0 HA PHE A 49 6.850 -1.883 8.424 1.00 0.00 H new ATOM 0 HB2 PHE A 49 4.860 -2.885 7.621 1.00 0.00 H new ATOM 0 HB3 PHE A 49 4.331 -1.420 6.820 1.00 0.00 H new ATOM 0 HD1 PHE A 49 6.765 -4.185 6.680 1.00 0.00 H new ATOM 0 HD2 PHE A 49 5.041 -0.915 4.575 1.00 0.00 H new ATOM 0 HE1 PHE A 49 7.792 -4.987 4.597 1.00 0.00 H new ATOM 0 HE2 PHE A 49 6.067 -1.707 2.493 1.00 0.00 H new ATOM 0 HZ PHE A 49 7.444 -3.746 2.497 1.00 0.00 H new ATOM 770 N LEU A 50 8.160 -0.704 6.666 1.00 0.00 N ATOM 771 CA LEU A 50 9.052 0.092 5.832 1.00 0.00 C ATOM 772 C LEU A 50 9.733 -0.780 4.782 1.00 0.00 C ATOM 773 O LEU A 50 10.180 -1.889 5.077 1.00 0.00 O ATOM 774 CB LEU A 50 10.103 0.795 6.696 1.00 0.00 C ATOM 775 CG LEU A 50 11.175 1.564 5.919 1.00 0.00 C ATOM 776 CD1 LEU A 50 11.541 2.851 6.642 1.00 0.00 C ATOM 777 CD2 LEU A 50 12.408 0.697 5.714 1.00 0.00 C ATOM 0 H LEU A 50 8.526 -1.623 6.913 1.00 0.00 H new ATOM 0 HA LEU A 50 8.456 0.846 5.319 1.00 0.00 H new ATOM 0 HB2 LEU A 50 9.595 1.488 7.366 1.00 0.00 H new ATOM 0 HB3 LEU A 50 10.594 0.049 7.321 1.00 0.00 H new ATOM 0 HG LEU A 50 10.770 1.825 4.941 1.00 0.00 H new ATOM 0 HD11 LEU A 50 12.304 3.383 6.074 1.00 0.00 H new ATOM 0 HD12 LEU A 50 10.655 3.479 6.737 1.00 0.00 H new ATOM 0 HD13 LEU A 50 11.926 2.614 7.634 1.00 0.00 H new ATOM 0 HD21 LEU A 50 13.160 1.259 5.160 1.00 0.00 H new ATOM 0 HD22 LEU A 50 12.813 0.406 6.683 1.00 0.00 H new ATOM 0 HD23 LEU A 50 12.135 -0.196 5.152 1.00 0.00 H new ATOM 789 N GLY A 51 9.807 -0.274 3.555 1.00 0.00 N ATOM 790 CA GLY A 51 10.434 -1.022 2.481 1.00 0.00 C ATOM 791 C GLY A 51 11.459 -0.202 1.724 1.00 0.00 C ATOM 792 O GLY A 51 11.545 1.013 1.899 1.00 0.00 O ATOM 0 H GLY A 51 9.444 0.640 3.285 1.00 0.00 H new ATOM 0 HA2 GLY A 51 10.916 -1.909 2.893 1.00 0.00 H new ATOM 0 HA3 GLY A 51 9.667 -1.369 1.788 1.00 0.00 H new ATOM 796 N ASP A 52 12.240 -0.870 0.880 1.00 0.00 N ATOM 797 CA ASP A 52 13.266 -0.198 0.093 1.00 0.00 C ATOM 798 C ASP A 52 12.667 0.427 -1.164 1.00 0.00 C ATOM 799 O ASP A 52 13.169 1.432 -1.669 1.00 0.00 O ATOM 800 CB ASP A 52 14.373 -1.185 -0.287 1.00 0.00 C ATOM 801 CG ASP A 52 15.741 -0.729 0.180 1.00 0.00 C ATOM 802 OD1 ASP A 52 16.252 0.272 -0.366 1.00 0.00 O ATOM 803 OD2 ASP A 52 16.302 -1.372 1.092 1.00 0.00 O ATOM 0 H ASP A 52 12.181 -1.876 0.724 1.00 0.00 H new ATOM 0 HA ASP A 52 13.693 0.599 0.702 1.00 0.00 H new ATOM 0 HB2 ASP A 52 14.151 -2.160 0.147 1.00 0.00 H new ATOM 0 HB3 ASP A 52 14.386 -1.313 -1.369 1.00 0.00 H new ATOM 808 N ASP A 53 11.592 -0.173 -1.664 1.00 0.00 N ATOM 809 CA ASP A 53 10.926 0.326 -2.862 1.00 0.00 C ATOM 810 C ASP A 53 9.412 0.209 -2.729 1.00 0.00 C ATOM 811 O ASP A 53 8.907 -0.423 -1.801 1.00 0.00 O ATOM 812 CB ASP A 53 11.404 -0.443 -4.095 1.00 0.00 C ATOM 813 CG ASP A 53 11.327 -1.945 -3.905 1.00 0.00 C ATOM 814 OD1 ASP A 53 10.299 -2.540 -4.289 1.00 0.00 O ATOM 815 OD2 ASP A 53 12.297 -2.526 -3.373 1.00 0.00 O ATOM 0 H ASP A 53 11.163 -1.005 -1.259 1.00 0.00 H new ATOM 0 HA ASP A 53 11.182 1.379 -2.979 1.00 0.00 H new ATOM 0 HB2 ASP A 53 10.799 -0.157 -4.955 1.00 0.00 H new ATOM 0 HB3 ASP A 53 12.432 -0.160 -4.320 1.00 0.00 H new ATOM 820 N THR A 54 8.692 0.821 -3.664 1.00 0.00 N ATOM 821 CA THR A 54 7.234 0.784 -3.651 1.00 0.00 C ATOM 822 C THR A 54 6.725 -0.644 -3.813 1.00 0.00 C ATOM 823 O THR A 54 5.836 -1.082 -3.084 1.00 0.00 O ATOM 824 CB THR A 54 6.670 1.666 -4.764 1.00 0.00 C ATOM 825 OG1 THR A 54 7.535 2.758 -5.026 1.00 0.00 O ATOM 826 CG2 THR A 54 5.302 2.230 -4.448 1.00 0.00 C ATOM 0 H THR A 54 9.094 1.348 -4.439 1.00 0.00 H new ATOM 0 HA THR A 54 6.895 1.165 -2.688 1.00 0.00 H new ATOM 0 HB THR A 54 6.583 1.013 -5.632 1.00 0.00 H new ATOM 0 HG1 THR A 54 7.157 3.310 -5.743 1.00 0.00 H new ATOM 0 HG21 THR A 54 4.961 2.846 -5.280 1.00 0.00 H new ATOM 0 HG22 THR A 54 4.599 1.412 -4.290 1.00 0.00 H new ATOM 0 HG23 THR A 54 5.359 2.838 -3.545 1.00 0.00 H new ATOM 834 N ALA A 55 7.296 -1.366 -4.772 1.00 0.00 N ATOM 835 CA ALA A 55 6.898 -2.745 -5.025 1.00 0.00 C ATOM 836 C ALA A 55 7.062 -3.599 -3.772 1.00 0.00 C ATOM 837 O ALA A 55 6.250 -4.479 -3.498 1.00 0.00 O ATOM 838 CB ALA A 55 7.706 -3.328 -6.175 1.00 0.00 C ATOM 0 H ALA A 55 8.034 -1.020 -5.385 1.00 0.00 H new ATOM 0 HA ALA A 55 5.844 -2.749 -5.302 1.00 0.00 H new ATOM 0 HB1 ALA A 55 7.397 -4.358 -6.351 1.00 0.00 H new ATOM 0 HB2 ALA A 55 7.535 -2.738 -7.076 1.00 0.00 H new ATOM 0 HB3 ALA A 55 8.766 -3.305 -5.923 1.00 0.00 H new ATOM 844 N SER A 56 8.113 -3.326 -3.008 1.00 0.00 N ATOM 845 CA SER A 56 8.375 -4.064 -1.779 1.00 0.00 C ATOM 846 C SER A 56 7.212 -3.916 -0.805 1.00 0.00 C ATOM 847 O SER A 56 6.897 -4.839 -0.055 1.00 0.00 O ATOM 848 CB SER A 56 9.669 -3.574 -1.127 1.00 0.00 C ATOM 849 OG SER A 56 10.152 -4.513 -0.181 1.00 0.00 O ATOM 0 H SER A 56 8.797 -2.599 -3.218 1.00 0.00 H new ATOM 0 HA SER A 56 8.486 -5.118 -2.032 1.00 0.00 H new ATOM 0 HB2 SER A 56 10.425 -3.405 -1.894 1.00 0.00 H new ATOM 0 HB3 SER A 56 9.493 -2.617 -0.636 1.00 0.00 H new ATOM 0 HG SER A 56 10.980 -4.177 0.220 1.00 0.00 H new ATOM 855 N ILE A 57 6.570 -2.750 -0.825 1.00 0.00 N ATOM 856 CA ILE A 57 5.439 -2.497 0.054 1.00 0.00 C ATOM 857 C ILE A 57 4.228 -3.298 -0.392 1.00 0.00 C ATOM 858 O ILE A 57 3.527 -3.885 0.429 1.00 0.00 O ATOM 859 CB ILE A 57 5.061 -1.000 0.101 1.00 0.00 C ATOM 860 CG1 ILE A 57 6.257 -0.154 0.531 1.00 0.00 C ATOM 861 CG2 ILE A 57 3.893 -0.776 1.049 1.00 0.00 C ATOM 862 CD1 ILE A 57 6.146 1.291 0.106 1.00 0.00 C ATOM 0 H ILE A 57 6.814 -1.972 -1.438 1.00 0.00 H new ATOM 0 HA ILE A 57 5.744 -2.806 1.054 1.00 0.00 H new ATOM 0 HB ILE A 57 4.763 -0.693 -0.902 1.00 0.00 H new ATOM 0 HG12 ILE A 57 6.356 -0.201 1.616 1.00 0.00 H new ATOM 0 HG13 ILE A 57 7.167 -0.581 0.109 1.00 0.00 H new ATOM 0 HG21 ILE A 57 3.640 0.284 1.070 1.00 0.00 H new ATOM 0 HG22 ILE A 57 3.031 -1.348 0.706 1.00 0.00 H new ATOM 0 HG23 ILE A 57 4.170 -1.103 2.051 1.00 0.00 H new ATOM 0 HD11 ILE A 57 7.027 1.838 0.442 1.00 0.00 H new ATOM 0 HD12 ILE A 57 6.077 1.346 -0.980 1.00 0.00 H new ATOM 0 HD13 ILE A 57 5.254 1.733 0.549 1.00 0.00 H new ATOM 874 N VAL A 58 3.994 -3.324 -1.700 1.00 0.00 N ATOM 875 CA VAL A 58 2.865 -4.056 -2.256 1.00 0.00 C ATOM 876 C VAL A 58 2.915 -5.512 -1.812 1.00 0.00 C ATOM 877 O VAL A 58 1.884 -6.136 -1.563 1.00 0.00 O ATOM 878 CB VAL A 58 2.816 -3.958 -3.804 1.00 0.00 C ATOM 879 CG1 VAL A 58 3.198 -2.558 -4.267 1.00 0.00 C ATOM 880 CG2 VAL A 58 3.706 -5.002 -4.473 1.00 0.00 C ATOM 0 H VAL A 58 4.571 -2.847 -2.393 1.00 0.00 H new ATOM 0 HA VAL A 58 1.952 -3.598 -1.875 1.00 0.00 H new ATOM 0 HB VAL A 58 1.789 -4.162 -4.107 1.00 0.00 H new ATOM 0 HG11 VAL A 58 3.157 -2.511 -5.355 1.00 0.00 H new ATOM 0 HG12 VAL A 58 2.501 -1.833 -3.846 1.00 0.00 H new ATOM 0 HG13 VAL A 58 4.209 -2.327 -3.931 1.00 0.00 H new ATOM 0 HG21 VAL A 58 3.640 -4.896 -5.556 1.00 0.00 H new ATOM 0 HG22 VAL A 58 4.739 -4.857 -4.156 1.00 0.00 H new ATOM 0 HG23 VAL A 58 3.375 -6.000 -4.185 1.00 0.00 H new ATOM 890 N ASN A 59 4.129 -6.033 -1.683 1.00 0.00 N ATOM 891 CA ASN A 59 4.326 -7.398 -1.232 1.00 0.00 C ATOM 892 C ASN A 59 3.939 -7.502 0.238 1.00 0.00 C ATOM 893 O ASN A 59 3.308 -8.465 0.664 1.00 0.00 O ATOM 894 CB ASN A 59 5.786 -7.814 -1.437 1.00 0.00 C ATOM 895 CG ASN A 59 6.116 -9.143 -0.786 1.00 0.00 C ATOM 896 OD1 ASN A 59 6.261 -9.133 0.533 1.00 0.00 O flip ATOM 897 ND2 ASN A 59 6.239 -10.165 -1.461 1.00 0.00 N flip ATOM 0 H ASN A 59 4.991 -5.527 -1.886 1.00 0.00 H new ATOM 0 HA ASN A 59 3.696 -8.070 -1.814 1.00 0.00 H new ATOM 0 HB2 ASN A 59 5.995 -7.876 -2.505 1.00 0.00 H new ATOM 0 HB3 ASN A 59 6.439 -7.043 -1.029 1.00 0.00 H new ATOM 0 HD21 ASN A 59 6.119 -10.125 -2.473 1.00 0.00 H new ATOM 0 HD22 ASN A 59 6.461 -11.052 -1.008 1.00 0.00 H new ATOM 904 N HIS A 60 4.320 -6.489 1.006 1.00 0.00 N ATOM 905 CA HIS A 60 4.008 -6.443 2.426 1.00 0.00 C ATOM 906 C HIS A 60 2.514 -6.212 2.646 1.00 0.00 C ATOM 907 O HIS A 60 1.900 -6.842 3.504 1.00 0.00 O ATOM 908 CB HIS A 60 4.825 -5.342 3.111 1.00 0.00 C ATOM 909 CG HIS A 60 4.198 -4.804 4.364 1.00 0.00 C ATOM 910 ND1 HIS A 60 4.250 -5.459 5.575 1.00 0.00 N ATOM 911 CD2 HIS A 60 3.463 -3.689 4.575 1.00 0.00 C ATOM 912 CE1 HIS A 60 3.566 -4.771 6.474 1.00 0.00 C ATOM 913 NE2 HIS A 60 3.080 -3.694 5.887 1.00 0.00 N ATOM 0 H HIS A 60 4.848 -5.685 0.666 1.00 0.00 H new ATOM 0 HA HIS A 60 4.272 -7.404 2.868 1.00 0.00 H new ATOM 0 HB2 HIS A 60 5.813 -5.734 3.351 1.00 0.00 H new ATOM 0 HB3 HIS A 60 4.970 -4.521 2.408 1.00 0.00 H new ATOM 0 HD2 HIS A 60 3.223 -2.933 3.842 1.00 0.00 H new ATOM 0 HE1 HIS A 60 3.429 -5.044 7.510 1.00 0.00 H new ATOM 0 HE2 HIS A 60 2.510 -2.980 6.340 1.00 0.00 H new ATOM 921 N ILE A 61 1.944 -5.290 1.877 1.00 0.00 N ATOM 922 CA ILE A 61 0.529 -4.960 2.000 1.00 0.00 C ATOM 923 C ILE A 61 -0.356 -6.177 1.794 1.00 0.00 C ATOM 924 O ILE A 61 -1.296 -6.403 2.546 1.00 0.00 O ATOM 925 CB ILE A 61 0.105 -3.873 0.998 1.00 0.00 C ATOM 926 CG1 ILE A 61 1.086 -2.695 1.052 1.00 0.00 C ATOM 927 CG2 ILE A 61 -1.326 -3.429 1.284 1.00 0.00 C ATOM 928 CD1 ILE A 61 0.473 -1.347 0.720 1.00 0.00 C ATOM 0 H ILE A 61 2.440 -4.758 1.162 1.00 0.00 H new ATOM 0 HA ILE A 61 0.398 -4.586 3.016 1.00 0.00 H new ATOM 0 HB ILE A 61 0.132 -4.280 -0.013 1.00 0.00 H new ATOM 0 HG12 ILE A 61 1.520 -2.646 2.051 1.00 0.00 H new ATOM 0 HG13 ILE A 61 1.904 -2.888 0.358 1.00 0.00 H new ATOM 0 HG21 ILE A 61 -1.618 -2.659 0.570 1.00 0.00 H new ATOM 0 HG22 ILE A 61 -1.997 -4.283 1.192 1.00 0.00 H new ATOM 0 HG23 ILE A 61 -1.387 -3.027 2.295 1.00 0.00 H new ATOM 0 HD11 ILE A 61 1.239 -0.574 0.783 1.00 0.00 H new ATOM 0 HD12 ILE A 61 0.065 -1.372 -0.290 1.00 0.00 H new ATOM 0 HD13 ILE A 61 -0.325 -1.126 1.429 1.00 0.00 H new ATOM 940 N ASN A 62 -0.067 -6.955 0.769 1.00 0.00 N ATOM 941 CA ASN A 62 -0.870 -8.136 0.490 1.00 0.00 C ATOM 942 C ASN A 62 -0.731 -9.174 1.608 1.00 0.00 C ATOM 943 O ASN A 62 -1.694 -9.860 1.951 1.00 0.00 O ATOM 944 CB ASN A 62 -0.485 -8.745 -0.867 1.00 0.00 C ATOM 945 CG ASN A 62 0.336 -10.009 -0.722 1.00 0.00 C ATOM 946 OD1 ASN A 62 -0.087 -11.094 -1.122 1.00 0.00 O ATOM 947 ND2 ASN A 62 1.517 -9.866 -0.144 1.00 0.00 N ATOM 0 H ASN A 62 0.706 -6.797 0.122 1.00 0.00 H new ATOM 0 HA ASN A 62 -1.915 -7.829 0.445 1.00 0.00 H new ATOM 0 HB2 ASN A 62 -1.390 -8.966 -1.433 1.00 0.00 H new ATOM 0 HB3 ASN A 62 0.080 -8.012 -1.443 1.00 0.00 H new ATOM 0 HD21 ASN A 62 2.122 -10.677 -0.013 1.00 0.00 H new ATOM 0 HD22 ASN A 62 1.823 -8.945 0.171 1.00 0.00 H new ATOM 954 N ALA A 63 0.479 -9.302 2.153 1.00 0.00 N ATOM 955 CA ALA A 63 0.741 -10.279 3.206 1.00 0.00 C ATOM 956 C ALA A 63 0.290 -9.798 4.581 1.00 0.00 C ATOM 957 O ALA A 63 -0.324 -10.547 5.340 1.00 0.00 O ATOM 958 CB ALA A 63 2.222 -10.625 3.235 1.00 0.00 C ATOM 0 H ALA A 63 1.289 -8.743 1.883 1.00 0.00 H new ATOM 0 HA ALA A 63 0.156 -11.168 2.972 1.00 0.00 H new ATOM 0 HB1 ALA A 63 2.410 -11.354 4.023 1.00 0.00 H new ATOM 0 HB2 ALA A 63 2.516 -11.046 2.273 1.00 0.00 H new ATOM 0 HB3 ALA A 63 2.803 -9.723 3.429 1.00 0.00 H new ATOM 964 N GLN A 64 0.615 -8.552 4.904 1.00 0.00 N ATOM 965 CA GLN A 64 0.260 -7.984 6.198 1.00 0.00 C ATOM 966 C GLN A 64 -1.048 -7.201 6.146 1.00 0.00 C ATOM 967 O GLN A 64 -1.643 -6.913 7.184 1.00 0.00 O ATOM 968 CB GLN A 64 1.393 -7.095 6.713 1.00 0.00 C ATOM 969 CG GLN A 64 2.238 -7.769 7.780 1.00 0.00 C ATOM 970 CD GLN A 64 3.725 -7.674 7.503 1.00 0.00 C ATOM 971 OE1 GLN A 64 4.443 -6.916 8.154 1.00 0.00 O ATOM 972 NE2 GLN A 64 4.196 -8.447 6.531 1.00 0.00 N ATOM 0 H GLN A 64 1.123 -7.917 4.289 1.00 0.00 H new ATOM 0 HA GLN A 64 0.110 -8.815 6.888 1.00 0.00 H new ATOM 0 HB2 GLN A 64 2.032 -6.810 5.877 1.00 0.00 H new ATOM 0 HB3 GLN A 64 0.970 -6.176 7.119 1.00 0.00 H new ATOM 0 HG2 GLN A 64 2.024 -7.314 8.747 1.00 0.00 H new ATOM 0 HG3 GLN A 64 1.953 -8.819 7.852 1.00 0.00 H new ATOM 0 HE21 GLN A 64 3.565 -9.061 6.016 1.00 0.00 H new ATOM 0 HE22 GLN A 64 5.189 -8.427 6.299 1.00 0.00 H new ATOM 981 N HIS A 65 -1.497 -6.857 4.944 1.00 0.00 N ATOM 982 CA HIS A 65 -2.745 -6.105 4.801 1.00 0.00 C ATOM 983 C HIS A 65 -3.663 -6.761 3.774 1.00 0.00 C ATOM 984 O HIS A 65 -4.662 -6.123 3.382 1.00 0.00 O ATOM 985 CB HIS A 65 -2.471 -4.648 4.398 1.00 0.00 C ATOM 986 CG HIS A 65 -1.566 -3.905 5.338 1.00 0.00 C ATOM 987 ND1 HIS A 65 -1.996 -3.351 6.528 1.00 0.00 N ATOM 988 CD2 HIS A 65 -0.248 -3.607 5.247 1.00 0.00 C ATOM 989 CE1 HIS A 65 -0.981 -2.744 7.122 1.00 0.00 C ATOM 990 NE2 HIS A 65 0.090 -2.887 6.362 1.00 0.00 N ATOM 991 OXT HIS A 65 -3.375 -7.908 3.372 1.00 0.00 O ATOM 0 H HIS A 65 -1.027 -7.081 4.067 1.00 0.00 H new ATOM 0 HA HIS A 65 -3.242 -6.111 5.771 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -2.029 -4.636 3.402 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -3.421 -4.117 4.332 1.00 0.00 H new ATOM 0 HD1 HIS A 65 -2.947 -3.402 6.892 1.00 0.00 H new ATOM 0 HD2 HIS A 65 0.416 -3.886 4.442 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -1.021 -2.221 8.066 1.00 0.00 H new