USER MOD reduce.3.24.130724 H: found=0, std=0, add=353, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 351 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 TYR OH : rot 99:sc= 0.613 USER MOD Set 1.2: A 50 LYS NZ :NH3+ -131:sc= 0 (180deg=-0.102) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= -0.163 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ -106:sc= -2! (180deg=-4.47!) USER MOD Single : A 10 ASN : amide:sc= -3.66! C(o=-3.7!,f=-11!) USER MOD Single : A 13 ASN : amide:sc=-0.00254 X(o=-0.0025,f=-0.31) USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 ASN :FLIP amide:sc= -0.537! F(o=-1.2,f=-0.54!) USER MOD Single : A 22 HIS : no HD1:sc= -3.69! C(o=-3.7!,f=-4!) USER MOD Single : A 26 LYS NZ :NH3+ -168:sc= 0.0803 (180deg=0.06) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 HIS : no HE2:sc= -5.09! C(o=-5.1!,f=-6.3!) USER MOD Single : A 35 THR OG1 : rot 180:sc= -0.0627 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 GLN : amide:sc= -0.0747 K(o=-0.075,f=-1.5) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=-0.22) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 23.725 -9.441 27.884 1.00 0.00 N ATOM 2 CA GLY A 1 23.179 -8.630 28.956 1.00 0.00 C ATOM 3 C GLY A 1 21.886 -7.943 28.564 1.00 0.00 C ATOM 4 O GLY A 1 20.801 -8.393 28.929 1.00 0.00 O ATOM 0 H1 GLY A 1 24.608 -9.889 28.203 1.00 0.00 H new ATOM 0 H2 GLY A 1 23.039 -10.177 27.621 1.00 0.00 H new ATOM 0 H3 GLY A 1 23.920 -8.839 27.058 1.00 0.00 H new ATOM 0 HA2 GLY A 1 23.002 -9.259 29.829 1.00 0.00 H new ATOM 0 HA3 GLY A 1 23.912 -7.878 29.248 1.00 0.00 H new ATOM 8 N SER A 2 22.002 -6.849 27.818 1.00 0.00 N ATOM 9 CA SER A 2 20.833 -6.095 27.380 1.00 0.00 C ATOM 10 C SER A 2 20.464 -6.452 25.943 1.00 0.00 C ATOM 11 O SER A 2 21.323 -6.823 25.144 1.00 0.00 O ATOM 12 CB SER A 2 21.097 -4.593 27.493 1.00 0.00 C ATOM 13 OG SER A 2 21.872 -4.128 26.401 1.00 0.00 O ATOM 0 H SER A 2 22.893 -6.465 27.504 1.00 0.00 H new ATOM 0 HA SER A 2 19.997 -6.359 28.028 1.00 0.00 H new ATOM 0 HB2 SER A 2 20.149 -4.055 27.526 1.00 0.00 H new ATOM 0 HB3 SER A 2 21.616 -4.381 28.428 1.00 0.00 H new ATOM 0 HG SER A 2 22.026 -3.165 26.496 1.00 0.00 H new ATOM 19 N SER A 3 19.179 -6.336 25.623 1.00 0.00 N ATOM 20 CA SER A 3 18.694 -6.650 24.284 1.00 0.00 C ATOM 21 C SER A 3 17.215 -6.302 24.147 1.00 0.00 C ATOM 22 O SER A 3 16.361 -6.904 24.798 1.00 0.00 O ATOM 23 CB SER A 3 18.912 -8.132 23.974 1.00 0.00 C ATOM 24 OG SER A 3 18.727 -8.396 22.594 1.00 0.00 O ATOM 0 H SER A 3 18.455 -6.027 26.272 1.00 0.00 H new ATOM 0 HA SER A 3 19.258 -6.050 23.570 1.00 0.00 H new ATOM 0 HB2 SER A 3 19.919 -8.425 24.272 1.00 0.00 H new ATOM 0 HB3 SER A 3 18.218 -8.735 24.559 1.00 0.00 H new ATOM 0 HG SER A 3 18.873 -9.349 22.421 1.00 0.00 H new ATOM 30 N GLY A 4 16.919 -5.325 23.296 1.00 0.00 N ATOM 31 CA GLY A 4 15.543 -4.913 23.088 1.00 0.00 C ATOM 32 C GLY A 4 15.354 -4.157 21.788 1.00 0.00 C ATOM 33 O GLY A 4 15.834 -4.583 20.738 1.00 0.00 O ATOM 0 H GLY A 4 17.608 -4.811 22.747 1.00 0.00 H new ATOM 0 HA2 GLY A 4 14.899 -5.793 23.090 1.00 0.00 H new ATOM 0 HA3 GLY A 4 15.226 -4.284 23.920 1.00 0.00 H new ATOM 37 N SER A 5 14.650 -3.031 21.858 1.00 0.00 N ATOM 38 CA SER A 5 14.394 -2.216 20.676 1.00 0.00 C ATOM 39 C SER A 5 14.388 -0.732 21.031 1.00 0.00 C ATOM 40 O SER A 5 13.903 -0.338 22.091 1.00 0.00 O ATOM 41 CB SER A 5 13.058 -2.606 20.041 1.00 0.00 C ATOM 42 OG SER A 5 12.747 -1.761 18.947 1.00 0.00 O ATOM 0 H SER A 5 14.247 -2.663 22.720 1.00 0.00 H new ATOM 0 HA SER A 5 15.195 -2.397 19.959 1.00 0.00 H new ATOM 0 HB2 SER A 5 13.101 -3.642 19.704 1.00 0.00 H new ATOM 0 HB3 SER A 5 12.266 -2.546 20.787 1.00 0.00 H new ATOM 0 HG SER A 5 11.890 -2.032 18.558 1.00 0.00 H new ATOM 48 N SER A 6 14.930 0.087 20.135 1.00 0.00 N ATOM 49 CA SER A 6 14.991 1.527 20.354 1.00 0.00 C ATOM 50 C SER A 6 14.225 2.275 19.267 1.00 0.00 C ATOM 51 O SER A 6 13.444 3.181 19.553 1.00 0.00 O ATOM 52 CB SER A 6 16.446 1.998 20.384 1.00 0.00 C ATOM 53 OG SER A 6 17.034 1.923 19.097 1.00 0.00 O ATOM 0 H SER A 6 15.333 -0.222 19.251 1.00 0.00 H new ATOM 0 HA SER A 6 14.526 1.743 21.316 1.00 0.00 H new ATOM 0 HB2 SER A 6 16.492 3.024 20.749 1.00 0.00 H new ATOM 0 HB3 SER A 6 17.015 1.386 21.083 1.00 0.00 H new ATOM 0 HG SER A 6 17.963 2.231 19.143 1.00 0.00 H new ATOM 59 N GLY A 7 14.455 1.887 18.016 1.00 0.00 N ATOM 60 CA GLY A 7 13.780 2.530 16.904 1.00 0.00 C ATOM 61 C GLY A 7 13.879 1.726 15.622 1.00 0.00 C ATOM 62 O GLY A 7 14.769 0.889 15.472 1.00 0.00 O ATOM 0 H GLY A 7 15.097 1.139 17.753 1.00 0.00 H new ATOM 0 HA2 GLY A 7 12.730 2.677 17.157 1.00 0.00 H new ATOM 0 HA3 GLY A 7 14.211 3.518 16.744 1.00 0.00 H new ATOM 66 N LYS A 8 12.961 1.978 14.695 1.00 0.00 N ATOM 67 CA LYS A 8 12.947 1.272 13.420 1.00 0.00 C ATOM 68 C LYS A 8 12.652 2.230 12.271 1.00 0.00 C ATOM 69 O LYS A 8 12.388 3.413 12.487 1.00 0.00 O ATOM 70 CB LYS A 8 11.903 0.153 13.445 1.00 0.00 C ATOM 71 CG LYS A 8 12.327 -1.056 14.262 1.00 0.00 C ATOM 72 CD LYS A 8 11.587 -2.310 13.827 1.00 0.00 C ATOM 73 CE LYS A 8 12.241 -2.949 12.610 1.00 0.00 C ATOM 74 NZ LYS A 8 11.425 -4.070 12.067 1.00 0.00 N ATOM 0 H LYS A 8 12.216 2.667 14.803 1.00 0.00 H new ATOM 0 HA LYS A 8 13.934 0.837 13.263 1.00 0.00 H new ATOM 0 HB2 LYS A 8 10.971 0.546 13.850 1.00 0.00 H new ATOM 0 HB3 LYS A 8 11.697 -0.164 12.422 1.00 0.00 H new ATOM 0 HG2 LYS A 8 13.401 -1.210 14.155 1.00 0.00 H new ATOM 0 HG3 LYS A 8 12.136 -0.868 15.318 1.00 0.00 H new ATOM 0 HD2 LYS A 8 11.567 -3.026 14.649 1.00 0.00 H new ATOM 0 HD3 LYS A 8 10.551 -2.061 13.596 1.00 0.00 H new ATOM 0 HE2 LYS A 8 12.383 -2.195 11.836 1.00 0.00 H new ATOM 0 HE3 LYS A 8 13.230 -3.318 12.881 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 11.904 -4.479 11.239 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 11.311 -4.802 12.797 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 10.490 -3.714 11.785 1.00 0.00 H new ATOM 88 N LYS A 9 12.698 1.712 11.048 1.00 0.00 N ATOM 89 CA LYS A 9 12.433 2.521 9.863 1.00 0.00 C ATOM 90 C LYS A 9 11.609 1.740 8.845 1.00 0.00 C ATOM 91 O LYS A 9 11.744 0.523 8.725 1.00 0.00 O ATOM 92 CB LYS A 9 13.748 2.978 9.228 1.00 0.00 C ATOM 93 CG LYS A 9 14.516 3.980 10.073 1.00 0.00 C ATOM 94 CD LYS A 9 14.121 5.409 9.738 1.00 0.00 C ATOM 95 CE LYS A 9 12.690 5.706 10.160 1.00 0.00 C ATOM 96 NZ LYS A 9 11.718 5.403 9.074 1.00 0.00 N ATOM 0 H LYS A 9 12.916 0.735 10.851 1.00 0.00 H new ATOM 0 HA LYS A 9 11.862 3.397 10.171 1.00 0.00 H new ATOM 0 HB2 LYS A 9 14.378 2.107 9.051 1.00 0.00 H new ATOM 0 HB3 LYS A 9 13.537 3.422 8.255 1.00 0.00 H new ATOM 0 HG2 LYS A 9 14.327 3.787 11.129 1.00 0.00 H new ATOM 0 HG3 LYS A 9 15.586 3.850 9.911 1.00 0.00 H new ATOM 0 HD2 LYS A 9 14.799 6.101 10.236 1.00 0.00 H new ATOM 0 HD3 LYS A 9 14.227 5.575 8.666 1.00 0.00 H new ATOM 0 HE2 LYS A 9 12.442 5.118 11.044 1.00 0.00 H new ATOM 0 HE3 LYS A 9 12.605 6.756 10.441 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 11.376 6.292 8.657 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 12.184 4.833 8.340 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 10.914 4.872 9.466 1.00 0.00 H new ATOM 110 N ASN A 10 10.756 2.449 8.113 1.00 0.00 N ATOM 111 CA ASN A 10 9.910 1.821 7.103 1.00 0.00 C ATOM 112 C ASN A 10 9.306 2.868 6.172 1.00 0.00 C ATOM 113 O ASN A 10 8.898 3.950 6.596 1.00 0.00 O ATOM 114 CB ASN A 10 8.796 1.013 7.772 1.00 0.00 C ATOM 115 CG ASN A 10 8.262 -0.087 6.875 1.00 0.00 C ATOM 116 OD1 ASN A 10 7.450 0.162 5.985 1.00 0.00 O ATOM 117 ND2 ASN A 10 8.719 -1.313 7.107 1.00 0.00 N ATOM 0 H ASN A 10 10.632 3.458 8.200 1.00 0.00 H new ATOM 0 HA ASN A 10 10.531 1.149 6.511 1.00 0.00 H new ATOM 0 HB2 ASN A 10 9.174 0.574 8.695 1.00 0.00 H new ATOM 0 HB3 ASN A 10 7.981 1.682 8.047 1.00 0.00 H new ATOM 0 HD21 ASN A 10 8.397 -2.094 6.536 1.00 0.00 H new ATOM 0 HD22 ASN A 10 9.392 -1.473 7.856 1.00 0.00 H new ATOM 124 N PRO A 11 9.247 2.541 4.873 1.00 0.00 N ATOM 125 CA PRO A 11 8.693 3.439 3.855 1.00 0.00 C ATOM 126 C PRO A 11 7.182 3.601 3.984 1.00 0.00 C ATOM 127 O PRO A 11 6.618 4.614 3.570 1.00 0.00 O ATOM 128 CB PRO A 11 9.046 2.742 2.538 1.00 0.00 C ATOM 129 CG PRO A 11 9.175 1.302 2.894 1.00 0.00 C ATOM 130 CD PRO A 11 9.715 1.269 4.298 1.00 0.00 C ATOM 0 HA PRO A 11 9.095 4.449 3.940 1.00 0.00 H new ATOM 0 HB2 PRO A 11 8.270 2.896 1.788 1.00 0.00 H new ATOM 0 HB3 PRO A 11 9.975 3.131 2.121 1.00 0.00 H new ATOM 0 HG2 PRO A 11 8.211 0.798 2.835 1.00 0.00 H new ATOM 0 HG3 PRO A 11 9.846 0.788 2.206 1.00 0.00 H new ATOM 0 HD2 PRO A 11 9.335 0.412 4.855 1.00 0.00 H new ATOM 0 HD3 PRO A 11 10.803 1.199 4.309 1.00 0.00 H new ATOM 138 N CYS A 12 6.532 2.596 4.562 1.00 0.00 N ATOM 139 CA CYS A 12 5.086 2.626 4.747 1.00 0.00 C ATOM 140 C CYS A 12 4.686 3.719 5.734 1.00 0.00 C ATOM 141 O CYS A 12 3.516 4.085 5.830 1.00 0.00 O ATOM 142 CB CYS A 12 4.586 1.268 5.242 1.00 0.00 C ATOM 143 SG CYS A 12 4.258 0.067 3.912 1.00 0.00 S ATOM 0 H CYS A 12 6.984 1.751 4.910 1.00 0.00 H new ATOM 0 HA CYS A 12 4.626 2.846 3.783 1.00 0.00 H new ATOM 0 HB2 CYS A 12 5.325 0.847 5.923 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.672 1.417 5.816 1.00 0.00 H new ATOM 148 N ASN A 13 5.668 4.236 6.466 1.00 0.00 N ATOM 149 CA ASN A 13 5.420 5.286 7.446 1.00 0.00 C ATOM 150 C ASN A 13 6.446 6.407 7.315 1.00 0.00 C ATOM 151 O ASN A 13 6.585 7.243 8.207 1.00 0.00 O ATOM 152 CB ASN A 13 5.456 4.710 8.863 1.00 0.00 C ATOM 153 CG ASN A 13 4.364 3.684 9.098 1.00 0.00 C ATOM 154 OD1 ASN A 13 3.215 3.883 8.704 1.00 0.00 O ATOM 155 ND2 ASN A 13 4.720 2.579 9.744 1.00 0.00 N ATOM 0 H ASN A 13 6.643 3.944 6.398 1.00 0.00 H new ATOM 0 HA ASN A 13 4.430 5.700 7.254 1.00 0.00 H new ATOM 0 HB2 ASN A 13 6.428 4.249 9.040 1.00 0.00 H new ATOM 0 HB3 ASN A 13 5.351 5.520 9.584 1.00 0.00 H new ATOM 0 HD21 ASN A 13 4.029 1.853 9.932 1.00 0.00 H new ATOM 0 HD22 ASN A 13 5.685 2.457 10.052 1.00 0.00 H new ATOM 162 N ALA A 14 7.162 6.418 6.195 1.00 0.00 N ATOM 163 CA ALA A 14 8.173 7.438 5.945 1.00 0.00 C ATOM 164 C ALA A 14 7.808 8.289 4.734 1.00 0.00 C ATOM 165 O ALA A 14 7.713 9.512 4.830 1.00 0.00 O ATOM 166 CB ALA A 14 9.536 6.791 5.746 1.00 0.00 C ATOM 0 H ALA A 14 7.060 5.732 5.447 1.00 0.00 H new ATOM 0 HA ALA A 14 8.216 8.093 6.816 1.00 0.00 H new ATOM 0 HB1 ALA A 14 10.282 7.564 5.560 1.00 0.00 H new ATOM 0 HB2 ALA A 14 9.808 6.232 6.642 1.00 0.00 H new ATOM 0 HB3 ALA A 14 9.496 6.113 4.894 1.00 0.00 H new ATOM 172 N GLU A 15 7.604 7.633 3.596 1.00 0.00 N ATOM 173 CA GLU A 15 7.250 8.332 2.365 1.00 0.00 C ATOM 174 C GLU A 15 5.941 7.795 1.793 1.00 0.00 C ATOM 175 O GLU A 15 5.133 8.549 1.249 1.00 0.00 O ATOM 176 CB GLU A 15 8.368 8.188 1.331 1.00 0.00 C ATOM 177 CG GLU A 15 9.429 9.272 1.428 1.00 0.00 C ATOM 178 CD GLU A 15 8.844 10.669 1.356 1.00 0.00 C ATOM 179 OE1 GLU A 15 7.909 10.880 0.555 1.00 0.00 O ATOM 180 OE2 GLU A 15 9.320 11.552 2.100 1.00 0.00 O ATOM 0 H GLU A 15 7.678 6.620 3.500 1.00 0.00 H new ATOM 0 HA GLU A 15 7.118 9.388 2.601 1.00 0.00 H new ATOM 0 HB2 GLU A 15 8.843 7.215 1.454 1.00 0.00 H new ATOM 0 HB3 GLU A 15 7.932 8.206 0.332 1.00 0.00 H new ATOM 0 HG2 GLU A 15 9.974 9.158 2.365 1.00 0.00 H new ATOM 0 HG3 GLU A 15 10.150 9.142 0.621 1.00 0.00 H new ATOM 187 N PHE A 16 5.738 6.488 1.919 1.00 0.00 N ATOM 188 CA PHE A 16 4.529 5.850 1.413 1.00 0.00 C ATOM 189 C PHE A 16 3.417 5.885 2.457 1.00 0.00 C ATOM 190 O PHE A 16 2.435 5.151 2.357 1.00 0.00 O ATOM 191 CB PHE A 16 4.821 4.402 1.011 1.00 0.00 C ATOM 192 CG PHE A 16 5.751 4.282 -0.163 1.00 0.00 C ATOM 193 CD1 PHE A 16 7.043 4.777 -0.093 1.00 0.00 C ATOM 194 CD2 PHE A 16 5.333 3.673 -1.335 1.00 0.00 C ATOM 195 CE1 PHE A 16 7.900 4.668 -1.172 1.00 0.00 C ATOM 196 CE2 PHE A 16 6.186 3.560 -2.417 1.00 0.00 C ATOM 197 CZ PHE A 16 7.471 4.058 -2.334 1.00 0.00 C ATOM 0 H PHE A 16 6.395 5.850 2.367 1.00 0.00 H new ATOM 0 HA PHE A 16 4.196 6.404 0.535 1.00 0.00 H new ATOM 0 HB2 PHE A 16 5.254 3.877 1.863 1.00 0.00 H new ATOM 0 HB3 PHE A 16 3.882 3.903 0.773 1.00 0.00 H new ATOM 0 HD1 PHE A 16 7.384 5.253 0.814 1.00 0.00 H new ATOM 0 HD2 PHE A 16 4.329 3.282 -1.404 1.00 0.00 H new ATOM 0 HE1 PHE A 16 8.904 5.060 -1.106 1.00 0.00 H new ATOM 0 HE2 PHE A 16 5.848 3.083 -3.325 1.00 0.00 H new ATOM 0 HZ PHE A 16 8.140 3.970 -3.177 1.00 0.00 H new ATOM 207 N GLN A 17 3.582 6.743 3.459 1.00 0.00 N ATOM 208 CA GLN A 17 2.593 6.874 4.523 1.00 0.00 C ATOM 209 C GLN A 17 1.237 7.285 3.958 1.00 0.00 C ATOM 210 O GLN A 17 0.199 6.776 4.379 1.00 0.00 O ATOM 211 CB GLN A 17 3.060 7.898 5.559 1.00 0.00 C ATOM 212 CG GLN A 17 2.185 7.948 6.801 1.00 0.00 C ATOM 213 CD GLN A 17 2.569 9.075 7.739 1.00 0.00 C ATOM 214 OE1 GLN A 17 3.729 9.207 8.129 1.00 0.00 O ATOM 215 NE2 GLN A 17 1.592 9.897 8.108 1.00 0.00 N ATOM 0 H GLN A 17 4.390 7.357 3.556 1.00 0.00 H new ATOM 0 HA GLN A 17 2.485 5.903 5.006 1.00 0.00 H new ATOM 0 HB2 GLN A 17 4.083 7.664 5.854 1.00 0.00 H new ATOM 0 HB3 GLN A 17 3.080 8.886 5.098 1.00 0.00 H new ATOM 0 HG2 GLN A 17 1.143 8.067 6.503 1.00 0.00 H new ATOM 0 HG3 GLN A 17 2.258 6.998 7.331 1.00 0.00 H new ATOM 0 HE21 GLN A 17 0.644 9.751 7.761 1.00 0.00 H new ATOM 0 HE22 GLN A 17 1.790 10.674 8.738 1.00 0.00 H new ATOM 224 N ASN A 18 1.255 8.210 3.004 1.00 0.00 N ATOM 225 CA ASN A 18 0.026 8.691 2.383 1.00 0.00 C ATOM 226 C ASN A 18 -0.370 7.806 1.205 1.00 0.00 C ATOM 227 O ASN A 18 -1.055 8.250 0.283 1.00 0.00 O ATOM 228 CB ASN A 18 0.199 10.137 1.914 1.00 0.00 C ATOM 229 CG ASN A 18 -1.128 10.845 1.722 1.00 0.00 C ATOM 230 OD1 ASN A 18 -1.174 12.122 2.082 1.00 0.00 O flip ATOM 231 ND2 ASN A 18 -2.100 10.250 1.255 1.00 0.00 N flip ATOM 0 H ASN A 18 2.106 8.641 2.644 1.00 0.00 H new ATOM 0 HA ASN A 18 -0.768 8.651 3.128 1.00 0.00 H new ATOM 0 HB2 ASN A 18 0.797 10.683 2.643 1.00 0.00 H new ATOM 0 HB3 ASN A 18 0.753 10.148 0.975 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -2.019 9.268 0.992 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -2.986 10.739 1.131 1.00 0.00 H new ATOM 238 N PHE A 19 0.066 6.551 1.241 1.00 0.00 N ATOM 239 CA PHE A 19 -0.243 5.603 0.177 1.00 0.00 C ATOM 240 C PHE A 19 -1.459 4.756 0.539 1.00 0.00 C ATOM 241 O PHE A 19 -2.519 4.875 -0.077 1.00 0.00 O ATOM 242 CB PHE A 19 0.961 4.699 -0.094 1.00 0.00 C ATOM 243 CG PHE A 19 0.952 4.083 -1.464 1.00 0.00 C ATOM 244 CD1 PHE A 19 -0.171 3.421 -1.932 1.00 0.00 C ATOM 245 CD2 PHE A 19 2.066 4.166 -2.283 1.00 0.00 C ATOM 246 CE1 PHE A 19 -0.182 2.852 -3.192 1.00 0.00 C ATOM 247 CE2 PHE A 19 2.061 3.600 -3.544 1.00 0.00 C ATOM 248 CZ PHE A 19 0.935 2.943 -3.999 1.00 0.00 C ATOM 0 H PHE A 19 0.635 6.167 1.996 1.00 0.00 H new ATOM 0 HA PHE A 19 -0.474 6.170 -0.725 1.00 0.00 H new ATOM 0 HB2 PHE A 19 1.876 5.279 0.029 1.00 0.00 H new ATOM 0 HB3 PHE A 19 0.984 3.905 0.652 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -1.048 3.348 -1.306 1.00 0.00 H new ATOM 0 HD2 PHE A 19 2.949 4.679 -1.932 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.063 2.337 -3.545 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.936 3.672 -4.172 1.00 0.00 H new ATOM 0 HZ PHE A 19 0.928 2.501 -4.984 1.00 0.00 H new ATOM 258 N CYS A 20 -1.298 3.899 1.541 1.00 0.00 N ATOM 259 CA CYS A 20 -2.380 3.029 1.986 1.00 0.00 C ATOM 260 C CYS A 20 -3.451 3.828 2.725 1.00 0.00 C ATOM 261 O CYS A 20 -3.321 4.104 3.918 1.00 0.00 O ATOM 262 CB CYS A 20 -1.835 1.925 2.894 1.00 0.00 C ATOM 263 SG CYS A 20 -0.180 1.327 2.426 1.00 0.00 S ATOM 0 H CYS A 20 -0.428 3.788 2.061 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.833 2.575 1.105 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.799 2.296 3.918 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.529 1.085 2.884 1.00 0.00 H new ATOM 268 N ILE A 21 -4.507 4.195 2.007 1.00 0.00 N ATOM 269 CA ILE A 21 -5.600 4.961 2.594 1.00 0.00 C ATOM 270 C ILE A 21 -6.316 4.156 3.674 1.00 0.00 C ATOM 271 O ILE A 21 -6.306 4.526 4.848 1.00 0.00 O ATOM 272 CB ILE A 21 -6.623 5.391 1.527 1.00 0.00 C ATOM 273 CG1 ILE A 21 -5.951 6.272 0.471 1.00 0.00 C ATOM 274 CG2 ILE A 21 -7.787 6.125 2.174 1.00 0.00 C ATOM 275 CD1 ILE A 21 -6.662 6.263 -0.864 1.00 0.00 C ATOM 0 H ILE A 21 -4.629 3.975 1.019 1.00 0.00 H new ATOM 0 HA ILE A 21 -5.158 5.852 3.040 1.00 0.00 H new ATOM 0 HB ILE A 21 -7.010 4.498 1.036 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -5.903 7.296 0.841 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -4.924 5.936 0.329 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -8.501 6.422 1.406 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -8.278 5.468 2.892 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -7.417 7.012 2.688 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -6.131 6.909 -1.563 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -6.687 5.246 -1.256 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -7.681 6.628 -0.736 1.00 0.00 H new ATOM 287 N HIS A 22 -6.937 3.053 3.268 1.00 0.00 N ATOM 288 CA HIS A 22 -7.657 2.194 4.202 1.00 0.00 C ATOM 289 C HIS A 22 -7.141 0.760 4.128 1.00 0.00 C ATOM 290 O HIS A 22 -7.584 -0.027 3.292 1.00 0.00 O ATOM 291 CB HIS A 22 -9.156 2.225 3.904 1.00 0.00 C ATOM 292 CG HIS A 22 -9.720 3.610 3.814 1.00 0.00 C ATOM 293 ND1 HIS A 22 -9.413 4.607 4.716 1.00 0.00 N ATOM 294 CD2 HIS A 22 -10.575 4.162 2.922 1.00 0.00 C ATOM 295 CE1 HIS A 22 -10.056 5.712 4.382 1.00 0.00 C ATOM 296 NE2 HIS A 22 -10.768 5.469 3.297 1.00 0.00 N ATOM 0 H HIS A 22 -6.956 2.733 2.300 1.00 0.00 H new ATOM 0 HA HIS A 22 -7.487 2.571 5.210 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -9.342 1.704 2.965 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -9.685 1.676 4.683 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -11.022 3.667 2.073 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -10.007 6.654 4.907 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -11.364 6.142 2.816 1.00 0.00 H new ATOM 305 N GLY A 23 -6.203 0.427 5.009 1.00 0.00 N ATOM 306 CA GLY A 23 -5.642 -0.912 5.026 1.00 0.00 C ATOM 307 C GLY A 23 -4.286 -0.964 5.702 1.00 0.00 C ATOM 308 O GLY A 23 -3.730 0.070 6.070 1.00 0.00 O ATOM 0 H GLY A 23 -5.821 1.060 5.712 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -6.328 -1.583 5.542 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.549 -1.277 4.003 1.00 0.00 H new ATOM 312 N GLU A 24 -3.755 -2.171 5.865 1.00 0.00 N ATOM 313 CA GLU A 24 -2.456 -2.353 6.504 1.00 0.00 C ATOM 314 C GLU A 24 -1.333 -2.319 5.472 1.00 0.00 C ATOM 315 O GLU A 24 -1.400 -2.991 4.442 1.00 0.00 O ATOM 316 CB GLU A 24 -2.421 -3.677 7.270 1.00 0.00 C ATOM 317 CG GLU A 24 -1.448 -3.680 8.437 1.00 0.00 C ATOM 318 CD GLU A 24 -1.071 -5.081 8.879 1.00 0.00 C ATOM 319 OE1 GLU A 24 -0.166 -5.676 8.257 1.00 0.00 O ATOM 320 OE2 GLU A 24 -1.681 -5.581 9.847 1.00 0.00 O ATOM 0 H GLU A 24 -4.203 -3.037 5.564 1.00 0.00 H new ATOM 0 HA GLU A 24 -2.306 -1.532 7.205 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -3.421 -3.898 7.642 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -2.152 -4.478 6.582 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -0.546 -3.137 8.154 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -1.892 -3.145 9.277 1.00 0.00 H new ATOM 327 N CYS A 25 -0.301 -1.532 5.755 1.00 0.00 N ATOM 328 CA CYS A 25 0.838 -1.409 4.853 1.00 0.00 C ATOM 329 C CYS A 25 1.967 -2.346 5.270 1.00 0.00 C ATOM 330 O CYS A 25 2.225 -2.535 6.459 1.00 0.00 O ATOM 331 CB CYS A 25 1.342 0.036 4.829 1.00 0.00 C ATOM 332 SG CYS A 25 2.299 0.465 3.339 1.00 0.00 S ATOM 0 H CYS A 25 -0.230 -0.969 6.603 1.00 0.00 H new ATOM 0 HA CYS A 25 0.509 -1.689 3.852 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.488 0.709 4.905 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.963 0.208 5.708 1.00 0.00 H new ATOM 337 N LYS A 26 2.638 -2.931 4.284 1.00 0.00 N ATOM 338 CA LYS A 26 3.741 -3.848 4.546 1.00 0.00 C ATOM 339 C LYS A 26 4.834 -3.699 3.493 1.00 0.00 C ATOM 340 O LYS A 26 4.667 -4.119 2.347 1.00 0.00 O ATOM 341 CB LYS A 26 3.236 -5.292 4.573 1.00 0.00 C ATOM 342 CG LYS A 26 4.200 -6.262 5.233 1.00 0.00 C ATOM 343 CD LYS A 26 5.259 -6.747 4.257 1.00 0.00 C ATOM 344 CE LYS A 26 6.167 -7.789 4.892 1.00 0.00 C ATOM 345 NZ LYS A 26 7.174 -7.170 5.797 1.00 0.00 N ATOM 0 H LYS A 26 2.437 -2.786 3.295 1.00 0.00 H new ATOM 0 HA LYS A 26 4.163 -3.600 5.520 1.00 0.00 H new ATOM 0 HB2 LYS A 26 2.283 -5.325 5.101 1.00 0.00 H new ATOM 0 HB3 LYS A 26 3.046 -5.621 3.551 1.00 0.00 H new ATOM 0 HG2 LYS A 26 4.681 -5.777 6.082 1.00 0.00 H new ATOM 0 HG3 LYS A 26 3.647 -7.116 5.625 1.00 0.00 H new ATOM 0 HD2 LYS A 26 4.777 -7.171 3.376 1.00 0.00 H new ATOM 0 HD3 LYS A 26 5.856 -5.901 3.917 1.00 0.00 H new ATOM 0 HE2 LYS A 26 5.564 -8.502 5.454 1.00 0.00 H new ATOM 0 HE3 LYS A 26 6.678 -8.350 4.110 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 7.895 -7.876 6.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 7.628 -6.368 5.314 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 6.703 -6.832 6.661 1.00 0.00 H new ATOM 359 N TYR A 27 5.953 -3.102 3.888 1.00 0.00 N ATOM 360 CA TYR A 27 7.073 -2.899 2.977 1.00 0.00 C ATOM 361 C TYR A 27 7.771 -4.220 2.667 1.00 0.00 C ATOM 362 O TYR A 27 8.020 -5.028 3.562 1.00 0.00 O ATOM 363 CB TYR A 27 8.073 -1.910 3.579 1.00 0.00 C ATOM 364 CG TYR A 27 9.351 -1.779 2.780 1.00 0.00 C ATOM 365 CD1 TYR A 27 9.320 -1.439 1.434 1.00 0.00 C ATOM 366 CD2 TYR A 27 10.589 -1.996 3.373 1.00 0.00 C ATOM 367 CE1 TYR A 27 10.485 -1.319 0.700 1.00 0.00 C ATOM 368 CE2 TYR A 27 11.759 -1.878 2.648 1.00 0.00 C ATOM 369 CZ TYR A 27 11.701 -1.540 1.312 1.00 0.00 C ATOM 370 OH TYR A 27 12.864 -1.420 0.585 1.00 0.00 O ATOM 0 H TYR A 27 6.109 -2.750 4.833 1.00 0.00 H new ATOM 0 HA TYR A 27 6.681 -2.490 2.046 1.00 0.00 H new ATOM 0 HB2 TYR A 27 7.601 -0.931 3.657 1.00 0.00 H new ATOM 0 HB3 TYR A 27 8.319 -2.226 4.593 1.00 0.00 H new ATOM 0 HD1 TYR A 27 8.369 -1.265 0.952 1.00 0.00 H new ATOM 0 HD2 TYR A 27 10.637 -2.261 4.419 1.00 0.00 H new ATOM 0 HE1 TYR A 27 10.443 -1.054 -0.346 1.00 0.00 H new ATOM 0 HE2 TYR A 27 12.713 -2.049 3.124 1.00 0.00 H new ATOM 0 HH TYR A 27 13.632 -1.607 1.164 1.00 0.00 H new ATOM 380 N ILE A 28 8.084 -4.431 1.393 1.00 0.00 N ATOM 381 CA ILE A 28 8.754 -5.652 0.964 1.00 0.00 C ATOM 382 C ILE A 28 10.188 -5.369 0.530 1.00 0.00 C ATOM 383 O ILE A 28 10.420 -4.682 -0.465 1.00 0.00 O ATOM 384 CB ILE A 28 8.002 -6.329 -0.196 1.00 0.00 C ATOM 385 CG1 ILE A 28 6.496 -6.089 -0.067 1.00 0.00 C ATOM 386 CG2 ILE A 28 8.305 -7.820 -0.226 1.00 0.00 C ATOM 387 CD1 ILE A 28 5.877 -6.768 1.134 1.00 0.00 C ATOM 0 H ILE A 28 7.884 -3.772 0.640 1.00 0.00 H new ATOM 0 HA ILE A 28 8.763 -6.325 1.822 1.00 0.00 H new ATOM 0 HB ILE A 28 8.342 -5.890 -1.134 1.00 0.00 H new ATOM 0 HG12 ILE A 28 6.311 -5.017 -0.003 1.00 0.00 H new ATOM 0 HG13 ILE A 28 6.001 -6.445 -0.971 1.00 0.00 H new ATOM 0 HG21 ILE A 28 7.766 -8.284 -1.052 1.00 0.00 H new ATOM 0 HG22 ILE A 28 9.376 -7.971 -0.361 1.00 0.00 H new ATOM 0 HG23 ILE A 28 7.991 -8.274 0.714 1.00 0.00 H new ATOM 0 HD11 ILE A 28 4.808 -6.555 1.162 1.00 0.00 H new ATOM 0 HD12 ILE A 28 6.030 -7.845 1.062 1.00 0.00 H new ATOM 0 HD13 ILE A 28 6.345 -6.395 2.045 1.00 0.00 H new ATOM 399 N GLU A 29 11.145 -5.904 1.281 1.00 0.00 N ATOM 400 CA GLU A 29 12.557 -5.709 0.972 1.00 0.00 C ATOM 401 C GLU A 29 13.051 -6.770 -0.007 1.00 0.00 C ATOM 402 O GLU A 29 13.488 -6.455 -1.114 1.00 0.00 O ATOM 403 CB GLU A 29 13.393 -5.751 2.252 1.00 0.00 C ATOM 404 CG GLU A 29 13.568 -4.392 2.910 1.00 0.00 C ATOM 405 CD GLU A 29 14.615 -4.406 4.007 1.00 0.00 C ATOM 406 OE1 GLU A 29 14.506 -5.252 4.919 1.00 0.00 O ATOM 407 OE2 GLU A 29 15.542 -3.571 3.953 1.00 0.00 O ATOM 0 H GLU A 29 10.969 -6.476 2.107 1.00 0.00 H new ATOM 0 HA GLU A 29 12.669 -4.730 0.506 1.00 0.00 H new ATOM 0 HB2 GLU A 29 12.922 -6.431 2.962 1.00 0.00 H new ATOM 0 HB3 GLU A 29 14.375 -6.163 2.021 1.00 0.00 H new ATOM 0 HG2 GLU A 29 13.850 -3.660 2.153 1.00 0.00 H new ATOM 0 HG3 GLU A 29 12.614 -4.069 3.327 1.00 0.00 H new ATOM 414 N HIS A 30 12.979 -8.030 0.410 1.00 0.00 N ATOM 415 CA HIS A 30 13.419 -9.140 -0.429 1.00 0.00 C ATOM 416 C HIS A 30 12.902 -8.980 -1.855 1.00 0.00 C ATOM 417 O HIS A 30 13.455 -9.554 -2.795 1.00 0.00 O ATOM 418 CB HIS A 30 12.940 -10.469 0.155 1.00 0.00 C ATOM 419 CG HIS A 30 11.452 -10.637 0.120 1.00 0.00 C ATOM 420 ND1 HIS A 30 10.827 -11.676 -0.537 1.00 0.00 N ATOM 421 CD2 HIS A 30 10.464 -9.891 0.666 1.00 0.00 C ATOM 422 CE1 HIS A 30 9.519 -11.561 -0.394 1.00 0.00 C ATOM 423 NE2 HIS A 30 9.272 -10.486 0.333 1.00 0.00 N ATOM 0 H HIS A 30 12.620 -8.308 1.323 1.00 0.00 H new ATOM 0 HA HIS A 30 14.509 -9.136 -0.454 1.00 0.00 H new ATOM 0 HB2 HIS A 30 13.403 -11.287 -0.397 1.00 0.00 H new ATOM 0 HB3 HIS A 30 13.282 -10.547 1.187 1.00 0.00 H new ATOM 0 HD1 HIS A 30 11.301 -12.417 -1.053 1.00 0.00 H new ATOM 0 HD2 HIS A 30 10.590 -8.994 1.254 1.00 0.00 H new ATOM 0 HE1 HIS A 30 8.777 -12.232 -0.802 1.00 0.00 H new ATOM 432 N LEU A 31 11.839 -8.199 -2.010 1.00 0.00 N ATOM 433 CA LEU A 31 11.246 -7.965 -3.322 1.00 0.00 C ATOM 434 C LEU A 31 11.413 -6.508 -3.743 1.00 0.00 C ATOM 435 O LEU A 31 11.234 -6.166 -4.911 1.00 0.00 O ATOM 436 CB LEU A 31 9.763 -8.337 -3.307 1.00 0.00 C ATOM 437 CG LEU A 31 9.445 -9.832 -3.345 1.00 0.00 C ATOM 438 CD1 LEU A 31 8.068 -10.101 -2.760 1.00 0.00 C ATOM 439 CD2 LEU A 31 9.533 -10.360 -4.770 1.00 0.00 C ATOM 0 H LEU A 31 11.370 -7.717 -1.243 1.00 0.00 H new ATOM 0 HA LEU A 31 11.764 -8.594 -4.045 1.00 0.00 H new ATOM 0 HB2 LEU A 31 9.312 -7.913 -2.410 1.00 0.00 H new ATOM 0 HB3 LEU A 31 9.281 -7.862 -4.161 1.00 0.00 H new ATOM 0 HG LEU A 31 10.183 -10.356 -2.738 1.00 0.00 H new ATOM 0 HD11 LEU A 31 7.860 -11.170 -2.796 1.00 0.00 H new ATOM 0 HD12 LEU A 31 8.040 -9.760 -1.725 1.00 0.00 H new ATOM 0 HD13 LEU A 31 7.316 -9.565 -3.339 1.00 0.00 H new ATOM 0 HD21 LEU A 31 9.304 -11.426 -4.778 1.00 0.00 H new ATOM 0 HD22 LEU A 31 8.818 -9.830 -5.399 1.00 0.00 H new ATOM 0 HD23 LEU A 31 10.541 -10.203 -5.155 1.00 0.00 H new ATOM 451 N GLU A 32 11.759 -5.656 -2.783 1.00 0.00 N ATOM 452 CA GLU A 32 11.951 -4.237 -3.055 1.00 0.00 C ATOM 453 C GLU A 32 10.714 -3.638 -3.718 1.00 0.00 C ATOM 454 O GLU A 32 10.800 -3.042 -4.792 1.00 0.00 O ATOM 455 CB GLU A 32 13.175 -4.027 -3.949 1.00 0.00 C ATOM 456 CG GLU A 32 14.449 -4.637 -3.389 1.00 0.00 C ATOM 457 CD GLU A 32 15.636 -4.462 -4.316 1.00 0.00 C ATOM 458 OE1 GLU A 32 16.008 -3.303 -4.593 1.00 0.00 O ATOM 459 OE2 GLU A 32 16.193 -5.486 -4.765 1.00 0.00 O ATOM 0 H GLU A 32 11.912 -5.924 -1.811 1.00 0.00 H new ATOM 0 HA GLU A 32 12.114 -3.730 -2.104 1.00 0.00 H new ATOM 0 HB2 GLU A 32 12.976 -4.458 -4.930 1.00 0.00 H new ATOM 0 HB3 GLU A 32 13.328 -2.958 -4.096 1.00 0.00 H new ATOM 0 HG2 GLU A 32 14.674 -4.179 -2.426 1.00 0.00 H new ATOM 0 HG3 GLU A 32 14.289 -5.700 -3.206 1.00 0.00 H new ATOM 466 N ALA A 33 9.565 -3.802 -3.072 1.00 0.00 N ATOM 467 CA ALA A 33 8.311 -3.277 -3.597 1.00 0.00 C ATOM 468 C ALA A 33 7.336 -2.953 -2.470 1.00 0.00 C ATOM 469 O ALA A 33 7.220 -3.703 -1.501 1.00 0.00 O ATOM 470 CB ALA A 33 7.688 -4.270 -4.567 1.00 0.00 C ATOM 0 H ALA A 33 9.476 -4.295 -2.183 1.00 0.00 H new ATOM 0 HA ALA A 33 8.529 -2.352 -4.131 1.00 0.00 H new ATOM 0 HB1 ALA A 33 6.752 -3.865 -4.951 1.00 0.00 H new ATOM 0 HB2 ALA A 33 8.374 -4.448 -5.395 1.00 0.00 H new ATOM 0 HB3 ALA A 33 7.492 -5.209 -4.050 1.00 0.00 H new ATOM 476 N VAL A 34 6.637 -1.830 -2.603 1.00 0.00 N ATOM 477 CA VAL A 34 5.671 -1.407 -1.596 1.00 0.00 C ATOM 478 C VAL A 34 4.271 -1.906 -1.934 1.00 0.00 C ATOM 479 O VAL A 34 3.866 -1.917 -3.097 1.00 0.00 O ATOM 480 CB VAL A 34 5.639 0.127 -1.459 1.00 0.00 C ATOM 481 CG1 VAL A 34 4.669 0.545 -0.365 1.00 0.00 C ATOM 482 CG2 VAL A 34 7.034 0.666 -1.181 1.00 0.00 C ATOM 0 H VAL A 34 6.722 -1.197 -3.398 1.00 0.00 H new ATOM 0 HA VAL A 34 5.989 -1.842 -0.649 1.00 0.00 H new ATOM 0 HB VAL A 34 5.292 0.552 -2.401 1.00 0.00 H new ATOM 0 HG11 VAL A 34 4.660 1.632 -0.283 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.668 0.191 -0.612 1.00 0.00 H new ATOM 0 HG13 VAL A 34 4.983 0.112 0.585 1.00 0.00 H new ATOM 0 HG21 VAL A 34 6.993 1.751 -1.087 1.00 0.00 H new ATOM 0 HG22 VAL A 34 7.412 0.236 -0.254 1.00 0.00 H new ATOM 0 HG23 VAL A 34 7.698 0.398 -2.003 1.00 0.00 H new ATOM 492 N THR A 35 3.532 -2.318 -0.908 1.00 0.00 N ATOM 493 CA THR A 35 2.176 -2.819 -1.095 1.00 0.00 C ATOM 494 C THR A 35 1.292 -2.470 0.096 1.00 0.00 C ATOM 495 O THR A 35 1.787 -2.115 1.167 1.00 0.00 O ATOM 496 CB THR A 35 2.165 -4.346 -1.299 1.00 0.00 C ATOM 497 OG1 THR A 35 0.866 -4.773 -1.724 1.00 0.00 O ATOM 498 CG2 THR A 35 2.545 -5.066 -0.014 1.00 0.00 C ATOM 0 H THR A 35 3.850 -2.314 0.061 1.00 0.00 H new ATOM 0 HA THR A 35 1.781 -2.338 -1.990 1.00 0.00 H new ATOM 0 HB THR A 35 2.898 -4.594 -2.066 1.00 0.00 H new ATOM 0 HG1 THR A 35 0.867 -5.744 -1.853 1.00 0.00 H new ATOM 0 HG21 THR A 35 2.530 -6.143 -0.182 1.00 0.00 H new ATOM 0 HG22 THR A 35 3.545 -4.760 0.292 1.00 0.00 H new ATOM 0 HG23 THR A 35 1.832 -4.812 0.770 1.00 0.00 H new ATOM 506 N CYS A 36 -0.019 -2.574 -0.095 1.00 0.00 N ATOM 507 CA CYS A 36 -0.973 -2.269 0.964 1.00 0.00 C ATOM 508 C CYS A 36 -2.087 -3.311 1.009 1.00 0.00 C ATOM 509 O CYS A 36 -2.844 -3.469 0.050 1.00 0.00 O ATOM 510 CB CYS A 36 -1.571 -0.876 0.756 1.00 0.00 C ATOM 511 SG CYS A 36 -0.332 0.453 0.628 1.00 0.00 S ATOM 0 H CYS A 36 -0.445 -2.867 -0.974 1.00 0.00 H new ATOM 0 HA CYS A 36 -0.441 -2.290 1.915 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -2.175 -0.883 -0.151 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.243 -0.653 1.585 1.00 0.00 H new ATOM 516 N LYS A 37 -2.182 -4.021 2.128 1.00 0.00 N ATOM 517 CA LYS A 37 -3.203 -5.047 2.300 1.00 0.00 C ATOM 518 C LYS A 37 -4.573 -4.418 2.532 1.00 0.00 C ATOM 519 O LYS A 37 -4.801 -3.759 3.548 1.00 0.00 O ATOM 520 CB LYS A 37 -2.844 -5.961 3.474 1.00 0.00 C ATOM 521 CG LYS A 37 -1.851 -7.052 3.114 1.00 0.00 C ATOM 522 CD LYS A 37 -2.556 -8.310 2.632 1.00 0.00 C ATOM 523 CE LYS A 37 -2.847 -8.248 1.140 1.00 0.00 C ATOM 524 NZ LYS A 37 -3.056 -9.604 0.560 1.00 0.00 N ATOM 0 H LYS A 37 -1.563 -3.904 2.930 1.00 0.00 H new ATOM 0 HA LYS A 37 -3.245 -5.639 1.386 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -2.430 -5.356 4.281 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -3.755 -6.422 3.856 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -1.178 -6.691 2.337 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -1.237 -7.288 3.983 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -1.937 -9.181 2.847 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -3.489 -8.439 3.181 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -3.734 -7.638 0.968 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -2.019 -7.758 0.628 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -3.252 -9.520 -0.458 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -2.200 -10.178 0.702 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -3.862 -10.062 1.031 1.00 0.00 H new ATOM 538 N CYS A 38 -5.483 -4.626 1.586 1.00 0.00 N ATOM 539 CA CYS A 38 -6.831 -4.080 1.688 1.00 0.00 C ATOM 540 C CYS A 38 -7.752 -5.042 2.432 1.00 0.00 C ATOM 541 O CYS A 38 -7.763 -6.242 2.160 1.00 0.00 O ATOM 542 CB CYS A 38 -7.393 -3.793 0.294 1.00 0.00 C ATOM 543 SG CYS A 38 -6.153 -3.202 -0.901 1.00 0.00 S ATOM 0 H CYS A 38 -5.311 -5.169 0.740 1.00 0.00 H new ATOM 0 HA CYS A 38 -6.778 -3.148 2.250 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -7.852 -4.702 -0.095 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -8.184 -3.048 0.379 1.00 0.00 H new ATOM 548 N GLN A 39 -8.524 -4.506 3.372 1.00 0.00 N ATOM 549 CA GLN A 39 -9.448 -5.317 4.156 1.00 0.00 C ATOM 550 C GLN A 39 -10.463 -6.010 3.253 1.00 0.00 C ATOM 551 O GLN A 39 -10.411 -5.879 2.031 1.00 0.00 O ATOM 552 CB GLN A 39 -10.173 -4.449 5.186 1.00 0.00 C ATOM 553 CG GLN A 39 -9.353 -4.177 6.437 1.00 0.00 C ATOM 554 CD GLN A 39 -9.182 -5.409 7.303 1.00 0.00 C ATOM 555 OE1 GLN A 39 -9.877 -6.410 7.123 1.00 0.00 O ATOM 556 NE2 GLN A 39 -8.253 -5.344 8.249 1.00 0.00 N ATOM 0 H GLN A 39 -8.528 -3.514 3.609 1.00 0.00 H new ATOM 0 HA GLN A 39 -8.871 -6.081 4.677 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -10.441 -3.499 4.724 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -11.104 -4.939 5.471 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -8.371 -3.801 6.149 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -9.836 -3.392 7.020 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -7.700 -4.495 8.363 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -8.092 -6.143 8.862 1.00 0.00 H new ATOM 565 N GLN A 40 -11.384 -6.749 3.865 1.00 0.00 N ATOM 566 CA GLN A 40 -12.410 -7.464 3.116 1.00 0.00 C ATOM 567 C GLN A 40 -13.269 -6.496 2.309 1.00 0.00 C ATOM 568 O GLN A 40 -13.658 -6.791 1.180 1.00 0.00 O ATOM 569 CB GLN A 40 -13.291 -8.278 4.065 1.00 0.00 C ATOM 570 CG GLN A 40 -13.946 -7.442 5.153 1.00 0.00 C ATOM 571 CD GLN A 40 -15.036 -8.195 5.890 1.00 0.00 C ATOM 572 OE1 GLN A 40 -14.949 -9.408 6.080 1.00 0.00 O ATOM 573 NE2 GLN A 40 -16.071 -7.477 6.310 1.00 0.00 N ATOM 0 H GLN A 40 -11.440 -6.868 4.877 1.00 0.00 H new ATOM 0 HA GLN A 40 -11.912 -8.143 2.424 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -14.067 -8.780 3.487 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -12.687 -9.057 4.531 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -13.186 -7.120 5.865 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -14.369 -6.541 4.709 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -16.102 -6.473 6.131 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -16.835 -7.929 6.812 1.00 0.00 H new ATOM 582 N GLU A 41 -13.562 -5.341 2.898 1.00 0.00 N ATOM 583 CA GLU A 41 -14.377 -4.331 2.234 1.00 0.00 C ATOM 584 C GLU A 41 -13.568 -3.591 1.172 1.00 0.00 C ATOM 585 O GLU A 41 -14.057 -3.331 0.072 1.00 0.00 O ATOM 586 CB GLU A 41 -14.928 -3.335 3.256 1.00 0.00 C ATOM 587 CG GLU A 41 -13.849 -2.620 4.053 1.00 0.00 C ATOM 588 CD GLU A 41 -14.407 -1.870 5.247 1.00 0.00 C ATOM 589 OE1 GLU A 41 -15.393 -2.351 5.843 1.00 0.00 O ATOM 590 OE2 GLU A 41 -13.856 -0.801 5.585 1.00 0.00 O ATOM 0 H GLU A 41 -13.247 -5.082 3.833 1.00 0.00 H new ATOM 0 HA GLU A 41 -15.210 -4.837 1.745 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -15.536 -2.594 2.737 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -15.588 -3.862 3.945 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -13.114 -3.348 4.397 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -13.325 -1.921 3.402 1.00 0.00 H new ATOM 597 N TYR A 42 -12.328 -3.254 1.510 1.00 0.00 N ATOM 598 CA TYR A 42 -11.451 -2.542 0.588 1.00 0.00 C ATOM 599 C TYR A 42 -10.759 -3.511 -0.365 1.00 0.00 C ATOM 600 O TYR A 42 -10.645 -4.704 -0.081 1.00 0.00 O ATOM 601 CB TYR A 42 -10.406 -1.738 1.363 1.00 0.00 C ATOM 602 CG TYR A 42 -10.996 -0.863 2.446 1.00 0.00 C ATOM 603 CD1 TYR A 42 -11.961 0.091 2.147 1.00 0.00 C ATOM 604 CD2 TYR A 42 -10.589 -0.990 3.769 1.00 0.00 C ATOM 605 CE1 TYR A 42 -12.502 0.893 3.133 1.00 0.00 C ATOM 606 CE2 TYR A 42 -11.125 -0.193 4.761 1.00 0.00 C ATOM 607 CZ TYR A 42 -12.081 0.747 4.439 1.00 0.00 C ATOM 608 OH TYR A 42 -12.619 1.543 5.424 1.00 0.00 O ATOM 0 H TYR A 42 -11.908 -3.463 2.416 1.00 0.00 H new ATOM 0 HA TYR A 42 -12.063 -1.858 0.000 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -9.691 -2.426 1.813 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -9.850 -1.112 0.665 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -12.294 0.207 1.126 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -9.840 -1.725 4.026 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -13.250 1.630 2.883 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -10.797 -0.305 5.784 1.00 0.00 H new ATOM 0 HH TYR A 42 -13.315 1.046 5.902 1.00 0.00 H new ATOM 618 N PHE A 43 -10.298 -2.990 -1.497 1.00 0.00 N ATOM 619 CA PHE A 43 -9.617 -3.808 -2.494 1.00 0.00 C ATOM 620 C PHE A 43 -8.734 -2.947 -3.392 1.00 0.00 C ATOM 621 O PHE A 43 -8.830 -1.721 -3.385 1.00 0.00 O ATOM 622 CB PHE A 43 -10.637 -4.571 -3.342 1.00 0.00 C ATOM 623 CG PHE A 43 -11.523 -3.677 -4.161 1.00 0.00 C ATOM 624 CD1 PHE A 43 -12.631 -3.068 -3.593 1.00 0.00 C ATOM 625 CD2 PHE A 43 -11.249 -3.445 -5.499 1.00 0.00 C ATOM 626 CE1 PHE A 43 -13.449 -2.246 -4.345 1.00 0.00 C ATOM 627 CE2 PHE A 43 -12.063 -2.623 -6.256 1.00 0.00 C ATOM 628 CZ PHE A 43 -13.164 -2.022 -5.678 1.00 0.00 C ATOM 0 H PHE A 43 -10.384 -2.005 -1.747 1.00 0.00 H new ATOM 0 HA PHE A 43 -8.984 -4.524 -1.970 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -10.107 -5.253 -4.007 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -11.257 -5.183 -2.687 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -12.858 -3.238 -2.551 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -10.389 -3.912 -5.956 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -14.310 -1.779 -3.891 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -11.838 -2.451 -7.298 1.00 0.00 H new ATOM 0 HZ PHE A 43 -13.801 -1.378 -6.267 1.00 0.00 H new ATOM 638 N GLY A 44 -7.872 -3.601 -4.166 1.00 0.00 N ATOM 639 CA GLY A 44 -6.983 -2.880 -5.059 1.00 0.00 C ATOM 640 C GLY A 44 -5.592 -2.714 -4.482 1.00 0.00 C ATOM 641 O GLY A 44 -5.136 -3.543 -3.695 1.00 0.00 O ATOM 0 H GLY A 44 -7.774 -4.616 -4.190 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -6.918 -3.411 -6.009 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -7.405 -1.898 -5.271 1.00 0.00 H new ATOM 645 N GLU A 45 -4.914 -1.639 -4.875 1.00 0.00 N ATOM 646 CA GLU A 45 -3.565 -1.369 -4.392 1.00 0.00 C ATOM 647 C GLU A 45 -3.595 -0.433 -3.187 1.00 0.00 C ATOM 648 O GLU A 45 -3.266 -0.832 -2.070 1.00 0.00 O ATOM 649 CB GLU A 45 -2.714 -0.756 -5.507 1.00 0.00 C ATOM 650 CG GLU A 45 -1.331 -0.325 -5.049 1.00 0.00 C ATOM 651 CD GLU A 45 -0.341 -0.232 -6.193 1.00 0.00 C ATOM 652 OE1 GLU A 45 -0.192 -1.229 -6.931 1.00 0.00 O ATOM 653 OE2 GLU A 45 0.285 0.837 -6.351 1.00 0.00 O ATOM 0 H GLU A 45 -5.277 -0.942 -5.526 1.00 0.00 H new ATOM 0 HA GLU A 45 -3.121 -2.315 -4.084 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -2.611 -1.481 -6.314 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -3.237 0.107 -5.919 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -1.402 0.644 -4.555 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -0.960 -1.034 -4.309 1.00 0.00 H new ATOM 660 N ARG A 46 -3.993 0.813 -3.423 1.00 0.00 N ATOM 661 CA ARG A 46 -4.065 1.806 -2.359 1.00 0.00 C ATOM 662 C ARG A 46 -5.100 1.407 -1.311 1.00 0.00 C ATOM 663 O ARG A 46 -4.894 1.604 -0.113 1.00 0.00 O ATOM 664 CB ARG A 46 -4.412 3.179 -2.936 1.00 0.00 C ATOM 665 CG ARG A 46 -3.197 3.983 -3.371 1.00 0.00 C ATOM 666 CD ARG A 46 -3.576 5.406 -3.747 1.00 0.00 C ATOM 667 NE ARG A 46 -2.462 6.334 -3.571 1.00 0.00 N ATOM 668 CZ ARG A 46 -2.614 7.646 -3.425 1.00 0.00 C ATOM 669 NH1 ARG A 46 -3.827 8.181 -3.434 1.00 0.00 N ATOM 670 NH2 ARG A 46 -1.551 8.425 -3.269 1.00 0.00 N ATOM 0 H ARG A 46 -4.270 1.158 -4.342 1.00 0.00 H new ATOM 0 HA ARG A 46 -3.088 1.857 -1.879 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -5.075 3.047 -3.791 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -4.965 3.748 -2.189 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -2.464 4.002 -2.564 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -2.722 3.495 -4.222 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -3.908 5.431 -4.785 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -4.418 5.730 -3.136 1.00 0.00 H new ATOM 0 HE ARG A 46 -1.515 5.954 -3.560 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -4.646 7.585 -3.553 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -3.941 9.188 -3.322 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -0.616 8.017 -3.261 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -1.669 9.432 -3.157 1.00 0.00 H new ATOM 684 N CYS A 47 -6.212 0.844 -1.770 1.00 0.00 N ATOM 685 CA CYS A 47 -7.280 0.417 -0.875 1.00 0.00 C ATOM 686 C CYS A 47 -8.052 1.618 -0.338 1.00 0.00 C ATOM 687 O CYS A 47 -8.365 1.689 0.850 1.00 0.00 O ATOM 688 CB CYS A 47 -6.705 -0.395 0.288 1.00 0.00 C ATOM 689 SG CYS A 47 -5.349 -1.514 -0.186 1.00 0.00 S ATOM 0 H CYS A 47 -6.397 0.673 -2.758 1.00 0.00 H new ATOM 0 HA CYS A 47 -7.967 -0.210 -1.443 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -6.344 0.292 1.053 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -7.506 -0.982 0.738 1.00 0.00 H new ATOM 694 N GLY A 48 -8.357 2.563 -1.223 1.00 0.00 N ATOM 695 CA GLY A 48 -9.090 3.749 -0.819 1.00 0.00 C ATOM 696 C GLY A 48 -10.508 3.764 -1.355 1.00 0.00 C ATOM 697 O GLY A 48 -11.034 4.820 -1.706 1.00 0.00 O ATOM 0 H GLY A 48 -8.110 2.528 -2.212 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -9.116 3.804 0.269 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -8.563 4.636 -1.170 1.00 0.00 H new ATOM 701 N GLU A 49 -11.128 2.590 -1.420 1.00 0.00 N ATOM 702 CA GLU A 49 -12.492 2.473 -1.920 1.00 0.00 C ATOM 703 C GLU A 49 -13.067 1.093 -1.617 1.00 0.00 C ATOM 704 O GLU A 49 -12.331 0.153 -1.315 1.00 0.00 O ATOM 705 CB GLU A 49 -12.531 2.734 -3.428 1.00 0.00 C ATOM 706 CG GLU A 49 -12.461 4.207 -3.793 1.00 0.00 C ATOM 707 CD GLU A 49 -13.191 4.523 -5.084 1.00 0.00 C ATOM 708 OE1 GLU A 49 -14.439 4.488 -5.085 1.00 0.00 O ATOM 709 OE2 GLU A 49 -12.513 4.807 -6.094 1.00 0.00 O ATOM 0 H GLU A 49 -10.707 1.707 -1.133 1.00 0.00 H new ATOM 0 HA GLU A 49 -13.102 3.221 -1.413 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -11.699 2.211 -3.900 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -13.448 2.310 -3.838 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -12.889 4.799 -2.984 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -11.417 4.505 -3.888 1.00 0.00 H new ATOM 716 N LYS A 50 -14.388 0.977 -1.698 1.00 0.00 N ATOM 717 CA LYS A 50 -15.064 -0.287 -1.433 1.00 0.00 C ATOM 718 C LYS A 50 -16.547 -0.194 -1.778 1.00 0.00 C ATOM 719 O LYS A 50 -17.155 0.870 -1.664 1.00 0.00 O ATOM 720 CB LYS A 50 -14.895 -0.682 0.036 1.00 0.00 C ATOM 721 CG LYS A 50 -15.002 0.490 0.996 1.00 0.00 C ATOM 722 CD LYS A 50 -16.434 0.706 1.457 1.00 0.00 C ATOM 723 CE LYS A 50 -16.533 1.850 2.454 1.00 0.00 C ATOM 724 NZ LYS A 50 -15.834 1.534 3.731 1.00 0.00 N ATOM 0 H LYS A 50 -15.013 1.745 -1.946 1.00 0.00 H new ATOM 0 HA LYS A 50 -14.610 -1.052 -2.063 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -15.652 -1.423 0.294 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -13.924 -1.160 0.166 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -14.363 0.312 1.861 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -14.635 1.394 0.510 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -17.067 0.918 0.595 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -16.812 -0.209 1.913 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -16.102 2.751 2.017 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -17.582 2.065 2.658 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -16.462 1.746 4.532 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -15.581 0.525 3.748 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -14.971 2.109 3.806 1.00 0.00 H new TER 738 LYS A 50