USER MOD reduce.3.24.130724 H: found=0, std=0, add=324, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 325 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 22 TYR OH : rot -6:sc= 0.00848 USER MOD Set 1.2: A 27 GLN : amide:sc= -0.295 X(o=-0.29,f=-0.12) USER MOD Single : A 1 CYS N :NH3+ -160:sc= 0.131 (180deg=0.0437) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ -164:sc=-0.00976 (180deg=-0.27) USER MOD Single : A 9 LYS NZ :NH3+ -170:sc= -1.16 (180deg=-1.55) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ -161:sc= -0.117 (180deg=-0.737) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -0.0582 K(o=-0.058,f=-1.1) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN :FLIP amide:sc= -6.2! C(o=-23!,f=-6.2!) USER MOD Single : A 28 GLN :FLIP amide:sc= -1.66 F(o=-2.2,f=-1.7) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot -27:sc= 0.906 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 TYR OH : rot -149:sc= -4.03! USER MOD Single : A 40 THR OG1 : rot 65:sc= 0.41 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.560 -10.206 -1.029 1.00 0.00 N ATOM 2 CA CYS A 1 3.608 -9.060 -1.088 1.00 0.00 C ATOM 3 C CYS A 1 3.795 -8.172 0.141 1.00 0.00 C ATOM 4 O CYS A 1 3.884 -8.651 1.253 1.00 0.00 O ATOM 5 CB CYS A 1 2.166 -9.579 -1.081 1.00 0.00 C ATOM 6 SG CYS A 1 1.832 -10.357 0.520 1.00 0.00 S ATOM 0 H1 CYS A 1 4.680 -10.607 -1.981 1.00 0.00 H new ATOM 0 H2 CYS A 1 5.480 -9.875 -0.674 1.00 0.00 H new ATOM 0 H3 CYS A 1 4.185 -10.936 -0.391 1.00 0.00 H new ATOM 0 HA CYS A 1 3.801 -8.495 -2.000 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.469 -8.759 -1.255 1.00 0.00 H new ATOM 0 HB3 CYS A 1 2.020 -10.298 -1.887 1.00 0.00 H new ATOM 13 N GLY A 2 3.826 -6.878 -0.038 1.00 0.00 N ATOM 14 CA GLY A 2 3.972 -5.984 1.141 1.00 0.00 C ATOM 15 C GLY A 2 2.647 -5.979 1.903 1.00 0.00 C ATOM 16 O GLY A 2 1.625 -5.593 1.378 1.00 0.00 O ATOM 0 H GLY A 2 3.757 -6.408 -0.941 1.00 0.00 H new ATOM 0 HA2 GLY A 2 4.780 -6.333 1.785 1.00 0.00 H new ATOM 0 HA3 GLY A 2 4.231 -4.974 0.823 1.00 0.00 H new ATOM 20 N SER A 3 2.647 -6.415 3.131 1.00 0.00 N ATOM 21 CA SER A 3 1.375 -6.442 3.915 1.00 0.00 C ATOM 22 C SER A 3 1.323 -5.217 4.822 1.00 0.00 C ATOM 23 O SER A 3 2.029 -4.250 4.610 1.00 0.00 O ATOM 24 CB SER A 3 1.333 -7.709 4.768 1.00 0.00 C ATOM 25 OG SER A 3 1.173 -8.840 3.922 1.00 0.00 O ATOM 0 H SER A 3 3.471 -6.754 3.628 1.00 0.00 H new ATOM 0 HA SER A 3 0.522 -6.433 3.236 1.00 0.00 H new ATOM 0 HB2 SER A 3 2.251 -7.801 5.348 1.00 0.00 H new ATOM 0 HB3 SER A 3 0.510 -7.654 5.481 1.00 0.00 H new ATOM 0 HG SER A 3 1.147 -9.655 4.466 1.00 0.00 H new ATOM 31 N LYS A 4 0.503 -5.241 5.835 1.00 0.00 N ATOM 32 CA LYS A 4 0.434 -4.065 6.740 1.00 0.00 C ATOM 33 C LYS A 4 1.853 -3.756 7.208 1.00 0.00 C ATOM 34 O LYS A 4 2.545 -4.612 7.723 1.00 0.00 O ATOM 35 CB LYS A 4 -0.454 -4.397 7.947 1.00 0.00 C ATOM 36 CG LYS A 4 -1.064 -3.111 8.513 1.00 0.00 C ATOM 37 CD LYS A 4 -2.078 -3.462 9.604 1.00 0.00 C ATOM 38 CE LYS A 4 -2.759 -2.184 10.097 1.00 0.00 C ATOM 39 NZ LYS A 4 -1.761 -1.327 10.797 1.00 0.00 N ATOM 0 H LYS A 4 -0.116 -6.016 6.073 1.00 0.00 H new ATOM 0 HA LYS A 4 0.009 -3.205 6.223 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -1.245 -5.085 7.649 1.00 0.00 H new ATOM 0 HB3 LYS A 4 0.134 -4.900 8.715 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -0.280 -2.474 8.922 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -1.551 -2.546 7.718 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -2.822 -4.156 9.214 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -1.578 -3.963 10.433 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -3.193 -1.643 9.256 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -3.578 -2.433 10.772 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -2.256 -0.606 11.359 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -1.178 -1.916 11.425 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -1.151 -0.860 10.095 1.00 0.00 H new ATOM 53 N ARG A 5 2.303 -2.548 7.012 1.00 0.00 N ATOM 54 CA ARG A 5 3.686 -2.201 7.425 1.00 0.00 C ATOM 55 C ARG A 5 4.654 -3.165 6.736 1.00 0.00 C ATOM 56 O ARG A 5 5.017 -4.190 7.277 1.00 0.00 O ATOM 57 CB ARG A 5 3.818 -2.328 8.945 1.00 0.00 C ATOM 58 CG ARG A 5 2.887 -1.318 9.620 1.00 0.00 C ATOM 59 CD ARG A 5 3.011 -1.444 11.139 1.00 0.00 C ATOM 60 NE ARG A 5 2.054 -0.506 11.793 1.00 0.00 N ATOM 61 CZ ARG A 5 2.396 0.734 12.016 1.00 0.00 C ATOM 62 NH1 ARG A 5 3.573 1.163 11.649 1.00 0.00 N ATOM 63 NH2 ARG A 5 1.560 1.546 12.604 1.00 0.00 N ATOM 0 H ARG A 5 1.772 -1.789 6.584 1.00 0.00 H new ATOM 0 HA ARG A 5 3.917 -1.175 7.139 1.00 0.00 H new ATOM 0 HB2 ARG A 5 3.565 -3.340 9.260 1.00 0.00 H new ATOM 0 HB3 ARG A 5 4.849 -2.148 9.248 1.00 0.00 H new ATOM 0 HG2 ARG A 5 3.143 -0.306 9.307 1.00 0.00 H new ATOM 0 HG3 ARG A 5 1.856 -1.496 9.313 1.00 0.00 H new ATOM 0 HD2 ARG A 5 2.802 -2.468 11.448 1.00 0.00 H new ATOM 0 HD3 ARG A 5 4.030 -1.218 11.452 1.00 0.00 H new ATOM 0 HE ARG A 5 1.128 -0.835 12.067 1.00 0.00 H new ATOM 0 HH11 ARG A 5 4.226 0.529 11.188 1.00 0.00 H new ATOM 0 HH12 ARG A 5 3.840 2.132 11.823 1.00 0.00 H new ATOM 0 HH21 ARG A 5 0.640 1.212 12.889 1.00 0.00 H new ATOM 0 HH22 ARG A 5 1.827 2.515 12.778 1.00 0.00 H new ATOM 77 N ALA A 6 5.068 -2.842 5.539 1.00 0.00 N ATOM 78 CA ALA A 6 6.006 -3.740 4.802 1.00 0.00 C ATOM 79 C ALA A 6 6.308 -3.157 3.415 1.00 0.00 C ATOM 80 O ALA A 6 5.432 -2.703 2.708 1.00 0.00 O ATOM 81 CB ALA A 6 5.370 -5.123 4.628 1.00 0.00 C ATOM 0 H ALA A 6 4.797 -1.995 5.040 1.00 0.00 H new ATOM 0 HA ALA A 6 6.930 -3.826 5.374 1.00 0.00 H new ATOM 0 HB1 ALA A 6 6.058 -5.775 4.090 1.00 0.00 H new ATOM 0 HB2 ALA A 6 5.156 -5.551 5.607 1.00 0.00 H new ATOM 0 HB3 ALA A 6 4.443 -5.029 4.063 1.00 0.00 H new ATOM 87 N TRP A 7 7.558 -3.169 3.037 1.00 0.00 N ATOM 88 CA TRP A 7 7.973 -2.623 1.709 1.00 0.00 C ATOM 89 C TRP A 7 7.113 -3.206 0.580 1.00 0.00 C ATOM 90 O TRP A 7 6.743 -4.364 0.594 1.00 0.00 O ATOM 91 CB TRP A 7 9.446 -2.972 1.479 1.00 0.00 C ATOM 92 CG TRP A 7 9.812 -2.768 0.043 1.00 0.00 C ATOM 93 CD1 TRP A 7 9.993 -1.569 -0.554 1.00 0.00 C ATOM 94 CD2 TRP A 7 10.052 -3.777 -0.980 1.00 0.00 C ATOM 95 NE1 TRP A 7 10.327 -1.778 -1.882 1.00 0.00 N ATOM 96 CE2 TRP A 7 10.377 -3.122 -2.192 1.00 0.00 C ATOM 97 CE3 TRP A 7 10.020 -5.181 -0.973 1.00 0.00 C ATOM 98 CZ2 TRP A 7 10.662 -3.838 -3.356 1.00 0.00 C ATOM 99 CZ3 TRP A 7 10.303 -5.906 -2.141 1.00 0.00 C ATOM 100 CH2 TRP A 7 10.624 -5.235 -3.330 1.00 0.00 C ATOM 0 H TRP A 7 8.323 -3.540 3.601 1.00 0.00 H new ATOM 0 HA TRP A 7 7.835 -1.542 1.706 1.00 0.00 H new ATOM 0 HB2 TRP A 7 10.077 -2.350 2.114 1.00 0.00 H new ATOM 0 HB3 TRP A 7 9.630 -4.008 1.764 1.00 0.00 H new ATOM 0 HD1 TRP A 7 9.894 -0.606 -0.075 1.00 0.00 H new ATOM 0 HE1 TRP A 7 10.513 -1.030 -2.550 1.00 0.00 H new ATOM 0 HE3 TRP A 7 9.776 -5.707 -0.062 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 10.910 -3.317 -4.269 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 10.273 -6.985 -2.124 1.00 0.00 H new ATOM 0 HH2 TRP A 7 10.842 -5.798 -4.226 1.00 0.00 H new ATOM 111 N CYS A 8 6.814 -2.401 -0.410 1.00 0.00 N ATOM 112 CA CYS A 8 5.999 -2.872 -1.574 1.00 0.00 C ATOM 113 C CYS A 8 6.802 -2.622 -2.857 1.00 0.00 C ATOM 114 O CYS A 8 7.569 -1.683 -2.940 1.00 0.00 O ATOM 115 CB CYS A 8 4.672 -2.091 -1.621 1.00 0.00 C ATOM 116 SG CYS A 8 4.518 -1.203 -3.194 1.00 0.00 S ATOM 0 H CYS A 8 7.104 -1.424 -0.462 1.00 0.00 H new ATOM 0 HA CYS A 8 5.776 -3.935 -1.478 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.834 -2.777 -1.500 1.00 0.00 H new ATOM 0 HB3 CYS A 8 4.628 -1.385 -0.792 1.00 0.00 H new ATOM 121 N LYS A 9 6.641 -3.448 -3.857 1.00 0.00 N ATOM 122 CA LYS A 9 7.407 -3.243 -5.122 1.00 0.00 C ATOM 123 C LYS A 9 6.546 -2.455 -6.114 1.00 0.00 C ATOM 124 O LYS A 9 7.045 -1.676 -6.902 1.00 0.00 O ATOM 125 CB LYS A 9 7.801 -4.611 -5.699 1.00 0.00 C ATOM 126 CG LYS A 9 8.611 -4.428 -6.990 1.00 0.00 C ATOM 127 CD LYS A 9 9.546 -5.627 -7.208 1.00 0.00 C ATOM 128 CE LYS A 9 8.780 -6.948 -7.052 1.00 0.00 C ATOM 129 NZ LYS A 9 7.586 -6.950 -7.942 1.00 0.00 N ATOM 0 H LYS A 9 6.015 -4.253 -3.853 1.00 0.00 H new ATOM 0 HA LYS A 9 8.315 -2.673 -4.927 1.00 0.00 H new ATOM 0 HB2 LYS A 9 8.388 -5.167 -4.968 1.00 0.00 H new ATOM 0 HB3 LYS A 9 6.906 -5.199 -5.903 1.00 0.00 H new ATOM 0 HG2 LYS A 9 7.936 -4.326 -7.839 1.00 0.00 H new ATOM 0 HG3 LYS A 9 9.194 -3.509 -6.934 1.00 0.00 H new ATOM 0 HD2 LYS A 9 9.989 -5.573 -8.203 1.00 0.00 H new ATOM 0 HD3 LYS A 9 10.366 -5.590 -6.491 1.00 0.00 H new ATOM 0 HE2 LYS A 9 9.430 -7.787 -7.300 1.00 0.00 H new ATOM 0 HE3 LYS A 9 8.471 -7.079 -6.015 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 6.982 -7.765 -7.711 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 7.048 -6.071 -7.804 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 7.892 -7.016 -8.934 1.00 0.00 H new ATOM 143 N GLU A 10 5.253 -2.639 -6.066 1.00 0.00 N ATOM 144 CA GLU A 10 4.343 -1.892 -6.986 1.00 0.00 C ATOM 145 C GLU A 10 2.962 -1.791 -6.341 1.00 0.00 C ATOM 146 O GLU A 10 2.721 -2.322 -5.274 1.00 0.00 O ATOM 147 CB GLU A 10 4.186 -2.629 -8.324 1.00 0.00 C ATOM 148 CG GLU A 10 5.510 -2.671 -9.087 1.00 0.00 C ATOM 149 CD GLU A 10 5.958 -1.248 -9.417 1.00 0.00 C ATOM 150 OE1 GLU A 10 5.136 -0.489 -9.902 1.00 0.00 O ATOM 151 OE2 GLU A 10 7.118 -0.944 -9.189 1.00 0.00 O ATOM 0 H GLU A 10 4.784 -3.279 -5.425 1.00 0.00 H new ATOM 0 HA GLU A 10 4.772 -0.906 -7.166 1.00 0.00 H new ATOM 0 HB2 GLU A 10 3.834 -3.645 -8.144 1.00 0.00 H new ATOM 0 HB3 GLU A 10 3.429 -2.132 -8.930 1.00 0.00 H new ATOM 0 HG2 GLU A 10 6.270 -3.173 -8.488 1.00 0.00 H new ATOM 0 HG3 GLU A 10 5.394 -3.248 -10.004 1.00 0.00 H new ATOM 158 N LYS A 11 2.048 -1.130 -6.992 1.00 0.00 N ATOM 159 CA LYS A 11 0.672 -1.011 -6.435 1.00 0.00 C ATOM 160 C LYS A 11 0.085 -2.412 -6.284 1.00 0.00 C ATOM 161 O LYS A 11 -0.461 -2.770 -5.260 1.00 0.00 O ATOM 162 CB LYS A 11 -0.185 -0.210 -7.429 1.00 0.00 C ATOM 163 CG LYS A 11 -1.665 -0.197 -7.003 1.00 0.00 C ATOM 164 CD LYS A 11 -2.556 -0.155 -8.254 1.00 0.00 C ATOM 165 CE LYS A 11 -2.348 1.159 -9.015 1.00 0.00 C ATOM 166 NZ LYS A 11 -3.033 1.076 -10.338 1.00 0.00 N ATOM 0 H LYS A 11 2.194 -0.666 -7.888 1.00 0.00 H new ATOM 0 HA LYS A 11 0.691 -0.510 -5.467 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.187 0.813 -7.492 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.094 -0.645 -8.424 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.892 -1.084 -6.411 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.865 0.668 -6.371 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.323 -0.999 -8.903 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.603 -0.254 -7.966 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.746 1.994 -8.438 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.284 1.347 -9.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.894 1.966 -10.857 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -2.633 0.289 -10.887 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.050 0.915 -10.193 1.00 0.00 H new ATOM 180 N LYS A 12 0.185 -3.197 -7.317 1.00 0.00 N ATOM 181 CA LYS A 12 -0.369 -4.577 -7.284 1.00 0.00 C ATOM 182 C LYS A 12 0.538 -5.519 -6.476 1.00 0.00 C ATOM 183 O LYS A 12 0.069 -6.435 -5.831 1.00 0.00 O ATOM 184 CB LYS A 12 -0.480 -5.099 -8.717 1.00 0.00 C ATOM 185 CG LYS A 12 -1.330 -6.372 -8.735 1.00 0.00 C ATOM 186 CD LYS A 12 -1.071 -7.151 -10.028 1.00 0.00 C ATOM 187 CE LYS A 12 -1.497 -6.319 -11.242 1.00 0.00 C ATOM 188 NZ LYS A 12 -2.931 -5.936 -11.112 1.00 0.00 N ATOM 0 H LYS A 12 0.634 -2.937 -8.196 1.00 0.00 H new ATOM 0 HA LYS A 12 -1.348 -4.548 -6.807 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -0.930 -4.340 -9.357 1.00 0.00 H new ATOM 0 HB3 LYS A 12 0.512 -5.307 -9.117 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -1.090 -6.993 -7.872 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -2.387 -6.116 -8.660 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -0.013 -7.403 -10.104 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -1.622 -8.091 -10.011 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -0.878 -5.425 -11.318 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -1.345 -6.890 -12.158 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -3.304 -5.664 -12.044 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -3.474 -6.743 -10.744 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -3.018 -5.133 -10.457 1.00 0.00 H new ATOM 202 N ASP A 13 1.833 -5.328 -6.534 1.00 0.00 N ATOM 203 CA ASP A 13 2.761 -6.229 -5.811 1.00 0.00 C ATOM 204 C ASP A 13 2.476 -6.203 -4.310 1.00 0.00 C ATOM 205 O ASP A 13 3.102 -6.906 -3.544 1.00 0.00 O ATOM 206 CB ASP A 13 4.187 -5.766 -6.083 1.00 0.00 C ATOM 207 CG ASP A 13 4.697 -6.391 -7.385 1.00 0.00 C ATOM 208 OD1 ASP A 13 4.610 -7.602 -7.511 1.00 0.00 O ATOM 209 OD2 ASP A 13 5.162 -5.647 -8.235 1.00 0.00 O ATOM 0 H ASP A 13 2.283 -4.578 -7.058 1.00 0.00 H new ATOM 0 HA ASP A 13 2.625 -7.253 -6.159 1.00 0.00 H new ATOM 0 HB2 ASP A 13 4.219 -4.679 -6.154 1.00 0.00 H new ATOM 0 HB3 ASP A 13 4.835 -6.050 -5.254 1.00 0.00 H new ATOM 214 N CYS A 14 1.529 -5.419 -3.880 1.00 0.00 N ATOM 215 CA CYS A 14 1.214 -5.389 -2.425 1.00 0.00 C ATOM 216 C CYS A 14 0.138 -6.429 -2.135 1.00 0.00 C ATOM 217 O CYS A 14 -0.707 -6.709 -2.962 1.00 0.00 O ATOM 218 CB CYS A 14 0.700 -4.013 -2.012 1.00 0.00 C ATOM 219 SG CYS A 14 0.412 -4.019 -0.238 1.00 0.00 S ATOM 0 H CYS A 14 0.964 -4.803 -4.465 1.00 0.00 H new ATOM 0 HA CYS A 14 2.121 -5.607 -1.862 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.426 -3.243 -2.275 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.222 -3.778 -2.544 1.00 0.00 H new ATOM 224 N CYS A 15 0.166 -7.016 -0.974 1.00 0.00 N ATOM 225 CA CYS A 15 -0.850 -8.045 -0.651 1.00 0.00 C ATOM 226 C CYS A 15 -2.246 -7.443 -0.769 1.00 0.00 C ATOM 227 O CYS A 15 -2.492 -6.313 -0.379 1.00 0.00 O ATOM 228 CB CYS A 15 -0.611 -8.574 0.770 1.00 0.00 C ATOM 229 SG CYS A 15 -0.182 -10.335 0.693 1.00 0.00 S ATOM 0 H CYS A 15 0.847 -6.827 -0.238 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.767 -8.875 -1.353 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.192 -8.013 1.248 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.505 -8.432 1.378 1.00 0.00 H new ATOM 234 N CYS A 16 -3.161 -8.193 -1.305 1.00 0.00 N ATOM 235 CA CYS A 16 -4.545 -7.676 -1.456 1.00 0.00 C ATOM 236 C CYS A 16 -5.044 -7.186 -0.099 1.00 0.00 C ATOM 237 O CYS A 16 -5.011 -7.899 0.883 1.00 0.00 O ATOM 238 CB CYS A 16 -5.452 -8.793 -1.985 1.00 0.00 C ATOM 239 SG CYS A 16 -6.085 -8.338 -3.620 1.00 0.00 S ATOM 0 H CYS A 16 -3.011 -9.143 -1.646 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.560 -6.847 -2.164 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.896 -9.728 -2.047 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -6.280 -8.959 -1.296 1.00 0.00 H new ATOM 244 N GLY A 17 -5.498 -5.964 -0.041 1.00 0.00 N ATOM 245 CA GLY A 17 -5.995 -5.406 1.247 1.00 0.00 C ATOM 246 C GLY A 17 -5.072 -4.278 1.704 1.00 0.00 C ATOM 247 O GLY A 17 -5.342 -3.602 2.676 1.00 0.00 O ATOM 0 H GLY A 17 -5.546 -5.325 -0.835 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -7.011 -5.032 1.125 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -6.032 -6.189 2.004 1.00 0.00 H new ATOM 251 N TYR A 18 -3.974 -4.077 1.019 1.00 0.00 N ATOM 252 CA TYR A 18 -3.027 -2.998 1.430 1.00 0.00 C ATOM 253 C TYR A 18 -2.685 -2.094 0.243 1.00 0.00 C ATOM 254 O TYR A 18 -2.556 -2.542 -0.880 1.00 0.00 O ATOM 255 CB TYR A 18 -1.753 -3.644 1.956 1.00 0.00 C ATOM 256 CG TYR A 18 -2.081 -4.429 3.194 1.00 0.00 C ATOM 257 CD1 TYR A 18 -2.337 -3.764 4.393 1.00 0.00 C ATOM 258 CD2 TYR A 18 -2.148 -5.823 3.135 1.00 0.00 C ATOM 259 CE1 TYR A 18 -2.659 -4.495 5.541 1.00 0.00 C ATOM 260 CE2 TYR A 18 -2.471 -6.558 4.280 1.00 0.00 C ATOM 261 CZ TYR A 18 -2.727 -5.893 5.484 1.00 0.00 C ATOM 262 OH TYR A 18 -3.047 -6.616 6.613 1.00 0.00 O ATOM 0 H TYR A 18 -3.694 -4.611 0.197 1.00 0.00 H new ATOM 0 HA TYR A 18 -3.494 -2.388 2.203 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -1.321 -4.298 1.198 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.008 -2.881 2.180 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -2.287 -2.686 4.435 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -1.950 -6.334 2.204 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -2.855 -3.982 6.471 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -2.523 -7.636 4.235 1.00 0.00 H new ATOM 0 HH TYR A 18 -3.052 -7.572 6.399 1.00 0.00 H new ATOM 272 N ASN A 19 -2.527 -0.818 0.493 1.00 0.00 N ATOM 273 CA ASN A 19 -2.181 0.138 -0.601 1.00 0.00 C ATOM 274 C ASN A 19 -0.690 0.485 -0.512 1.00 0.00 C ATOM 275 O ASN A 19 -0.138 0.563 0.563 1.00 0.00 O ATOM 276 CB ASN A 19 -3.009 1.416 -0.427 1.00 0.00 C ATOM 277 CG ASN A 19 -2.931 2.259 -1.701 1.00 0.00 C ATOM 278 OD1 ASN A 19 -2.953 1.731 -2.795 1.00 0.00 O ATOM 279 ND2 ASN A 19 -2.839 3.556 -1.602 1.00 0.00 N ATOM 0 H ASN A 19 -2.624 -0.395 1.416 1.00 0.00 H new ATOM 0 HA ASN A 19 -2.396 -0.312 -1.570 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -4.047 1.162 -0.211 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -2.637 1.989 0.423 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -2.785 4.129 -2.444 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -2.821 3.997 -0.683 1.00 0.00 H new ATOM 286 N CYS A 20 -0.034 0.700 -1.625 1.00 0.00 N ATOM 287 CA CYS A 20 1.420 1.043 -1.577 1.00 0.00 C ATOM 288 C CYS A 20 1.573 2.553 -1.410 1.00 0.00 C ATOM 289 O CYS A 20 0.979 3.334 -2.129 1.00 0.00 O ATOM 290 CB CYS A 20 2.099 0.593 -2.875 1.00 0.00 C ATOM 291 SG CYS A 20 3.893 0.643 -2.660 1.00 0.00 S ATOM 0 H CYS A 20 -0.440 0.653 -2.560 1.00 0.00 H new ATOM 0 HA CYS A 20 1.890 0.534 -0.735 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.780 -0.417 -3.134 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.802 1.242 -3.698 1.00 0.00 H new ATOM 296 N VAL A 21 2.355 2.968 -0.446 1.00 0.00 N ATOM 297 CA VAL A 21 2.543 4.429 -0.196 1.00 0.00 C ATOM 298 C VAL A 21 4.034 4.764 -0.140 1.00 0.00 C ATOM 299 O VAL A 21 4.817 4.068 0.479 1.00 0.00 O ATOM 300 CB VAL A 21 1.897 4.801 1.140 1.00 0.00 C ATOM 301 CG1 VAL A 21 2.115 6.294 1.409 1.00 0.00 C ATOM 302 CG2 VAL A 21 0.393 4.499 1.087 1.00 0.00 C ATOM 0 H VAL A 21 2.874 2.354 0.182 1.00 0.00 H new ATOM 0 HA VAL A 21 2.078 4.991 -1.006 1.00 0.00 H new ATOM 0 HB VAL A 21 2.351 4.217 1.941 1.00 0.00 H new ATOM 0 HG11 VAL A 21 1.656 6.563 2.360 1.00 0.00 H new ATOM 0 HG12 VAL A 21 3.184 6.504 1.449 1.00 0.00 H new ATOM 0 HG13 VAL A 21 1.660 6.878 0.609 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.065 4.765 2.040 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.067 5.081 0.288 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.242 3.437 0.895 1.00 0.00 H new ATOM 312 N TYR A 22 4.429 5.839 -0.770 1.00 0.00 N ATOM 313 CA TYR A 22 5.864 6.238 -0.747 1.00 0.00 C ATOM 314 C TYR A 22 6.256 6.638 0.680 1.00 0.00 C ATOM 315 O TYR A 22 5.500 7.264 1.394 1.00 0.00 O ATOM 316 CB TYR A 22 6.078 7.419 -1.698 1.00 0.00 C ATOM 317 CG TYR A 22 7.479 7.954 -1.531 1.00 0.00 C ATOM 318 CD1 TYR A 22 8.577 7.188 -1.943 1.00 0.00 C ATOM 319 CD2 TYR A 22 7.681 9.215 -0.957 1.00 0.00 C ATOM 320 CE1 TYR A 22 9.876 7.687 -1.784 1.00 0.00 C ATOM 321 CE2 TYR A 22 8.978 9.713 -0.796 1.00 0.00 C ATOM 322 CZ TYR A 22 10.075 8.949 -1.209 1.00 0.00 C ATOM 323 OH TYR A 22 11.355 9.439 -1.052 1.00 0.00 O ATOM 0 H TYR A 22 3.817 6.459 -1.301 1.00 0.00 H new ATOM 0 HA TYR A 22 6.485 5.402 -1.069 1.00 0.00 H new ATOM 0 HB2 TYR A 22 5.919 7.103 -2.729 1.00 0.00 H new ATOM 0 HB3 TYR A 22 5.351 8.204 -1.489 1.00 0.00 H new ATOM 0 HD1 TYR A 22 8.422 6.214 -2.383 1.00 0.00 H new ATOM 0 HD2 TYR A 22 6.834 9.804 -0.638 1.00 0.00 H new ATOM 0 HE1 TYR A 22 10.724 7.099 -2.104 1.00 0.00 H new ATOM 0 HE2 TYR A 22 9.133 10.686 -0.353 1.00 0.00 H new ATOM 0 HH TYR A 22 12.003 8.748 -1.302 1.00 0.00 H new ATOM 333 N ALA A 23 7.433 6.264 1.096 1.00 0.00 N ATOM 334 CA ALA A 23 7.891 6.593 2.476 1.00 0.00 C ATOM 335 C ALA A 23 8.550 7.966 2.500 1.00 0.00 C ATOM 336 O ALA A 23 8.123 8.890 1.835 1.00 0.00 O ATOM 337 CB ALA A 23 8.887 5.524 2.922 1.00 0.00 C ATOM 0 H ALA A 23 8.104 5.740 0.535 1.00 0.00 H new ATOM 0 HA ALA A 23 7.038 6.614 3.154 1.00 0.00 H new ATOM 0 HB1 ALA A 23 9.234 5.748 3.931 1.00 0.00 H new ATOM 0 HB2 ALA A 23 8.401 4.548 2.913 1.00 0.00 H new ATOM 0 HB3 ALA A 23 9.737 5.512 2.240 1.00 0.00 H new ATOM 343 N TRP A 24 9.578 8.102 3.275 1.00 0.00 N ATOM 344 CA TRP A 24 10.272 9.421 3.370 1.00 0.00 C ATOM 345 C TRP A 24 11.569 9.309 4.189 1.00 0.00 C ATOM 346 O TRP A 24 12.579 9.868 3.809 1.00 0.00 O ATOM 347 CB TRP A 24 9.342 10.444 4.037 1.00 0.00 C ATOM 348 CG TRP A 24 8.686 9.836 5.237 1.00 0.00 C ATOM 349 CD1 TRP A 24 9.281 9.653 6.439 1.00 0.00 C ATOM 350 CD2 TRP A 24 7.320 9.349 5.382 1.00 0.00 C ATOM 351 NE1 TRP A 24 8.372 9.070 7.305 1.00 0.00 N ATOM 352 CE2 TRP A 24 7.149 8.864 6.701 1.00 0.00 C ATOM 353 CE3 TRP A 24 6.225 9.276 4.504 1.00 0.00 C ATOM 354 CZ2 TRP A 24 5.936 8.329 7.134 1.00 0.00 C ATOM 355 CZ3 TRP A 24 5.002 8.738 4.936 1.00 0.00 C ATOM 356 CH2 TRP A 24 4.858 8.266 6.247 1.00 0.00 C ATOM 0 H TRP A 24 9.975 7.360 3.851 1.00 0.00 H new ATOM 0 HA TRP A 24 10.526 9.745 2.361 1.00 0.00 H new ATOM 0 HB2 TRP A 24 9.910 11.326 4.331 1.00 0.00 H new ATOM 0 HB3 TRP A 24 8.584 10.775 3.327 1.00 0.00 H new ATOM 0 HD1 TRP A 24 10.299 9.919 6.683 1.00 0.00 H new ATOM 0 HE1 TRP A 24 8.581 8.823 8.272 1.00 0.00 H new ATOM 0 HE3 TRP A 24 6.325 9.636 3.491 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 5.831 7.967 8.146 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 4.167 8.688 4.253 1.00 0.00 H new ATOM 0 HH2 TRP A 24 3.914 7.854 6.572 1.00 0.00 H new ATOM 367 N TYR A 25 11.579 8.595 5.291 1.00 0.00 N ATOM 368 CA TYR A 25 12.856 8.483 6.071 1.00 0.00 C ATOM 369 C TYR A 25 13.545 7.148 5.764 1.00 0.00 C ATOM 370 O TYR A 25 14.498 6.764 6.413 1.00 0.00 O ATOM 371 CB TYR A 25 12.617 8.642 7.585 1.00 0.00 C ATOM 372 CG TYR A 25 11.534 7.720 8.122 1.00 0.00 C ATOM 373 CD1 TYR A 25 10.957 6.717 7.331 1.00 0.00 C ATOM 374 CD2 TYR A 25 11.114 7.881 9.447 1.00 0.00 C ATOM 375 CE1 TYR A 25 9.966 5.884 7.866 1.00 0.00 C ATOM 376 CE2 TYR A 25 10.124 7.050 9.982 1.00 0.00 C ATOM 377 CZ TYR A 25 9.549 6.052 9.193 1.00 0.00 C ATOM 378 OH TYR A 25 8.575 5.230 9.727 1.00 0.00 O ATOM 0 H TYR A 25 10.779 8.095 5.678 1.00 0.00 H new ATOM 0 HA TYR A 25 13.511 9.298 5.762 1.00 0.00 H new ATOM 0 HB2 TYR A 25 13.548 8.445 8.116 1.00 0.00 H new ATOM 0 HB3 TYR A 25 12.342 9.676 7.796 1.00 0.00 H new ATOM 0 HD1 TYR A 25 11.277 6.586 6.308 1.00 0.00 H new ATOM 0 HD2 TYR A 25 11.557 8.652 10.060 1.00 0.00 H new ATOM 0 HE1 TYR A 25 9.523 5.111 7.255 1.00 0.00 H new ATOM 0 HE2 TYR A 25 9.804 7.180 11.005 1.00 0.00 H new ATOM 0 HH TYR A 25 8.407 5.484 10.659 1.00 0.00 H new ATOM 388 N ASN A 26 13.077 6.451 4.761 1.00 0.00 N ATOM 389 CA ASN A 26 13.703 5.148 4.377 1.00 0.00 C ATOM 390 C ASN A 26 13.741 5.040 2.846 1.00 0.00 C ATOM 391 O ASN A 26 14.176 4.050 2.296 1.00 0.00 O ATOM 392 CB ASN A 26 12.896 3.976 4.956 1.00 0.00 C ATOM 393 CG ASN A 26 11.397 4.257 4.850 1.00 0.00 C ATOM 394 OD1 ASN A 26 10.987 5.471 4.631 1.00 0.00 O flip ATOM 395 ND2 ASN A 26 10.589 3.358 4.965 1.00 0.00 N flip ATOM 0 H ASN A 26 12.282 6.730 4.186 1.00 0.00 H new ATOM 0 HA ASN A 26 14.716 5.106 4.778 1.00 0.00 H new ATOM 0 HB2 ASN A 26 13.139 3.059 4.420 1.00 0.00 H new ATOM 0 HB3 ASN A 26 13.170 3.818 5.999 1.00 0.00 H new ATOM 0 HD21 ASN A 26 10.908 2.405 5.137 1.00 0.00 H new ATOM 0 HD22 ASN A 26 9.591 3.556 4.890 1.00 0.00 H new ATOM 402 N GLN A 27 13.296 6.060 2.159 1.00 0.00 N ATOM 403 CA GLN A 27 13.307 6.028 0.669 1.00 0.00 C ATOM 404 C GLN A 27 12.742 4.695 0.167 1.00 0.00 C ATOM 405 O GLN A 27 13.158 4.174 -0.849 1.00 0.00 O ATOM 406 CB GLN A 27 14.744 6.207 0.172 1.00 0.00 C ATOM 407 CG GLN A 27 15.251 7.588 0.597 1.00 0.00 C ATOM 408 CD GLN A 27 14.416 8.674 -0.088 1.00 0.00 C ATOM 409 OE1 GLN A 27 14.362 8.740 -1.301 1.00 0.00 O ATOM 410 NE2 GLN A 27 13.752 9.528 0.641 1.00 0.00 N ATOM 0 H GLN A 27 12.924 6.917 2.569 1.00 0.00 H new ATOM 0 HA GLN A 27 12.685 6.837 0.285 1.00 0.00 H new ATOM 0 HB2 GLN A 27 15.385 5.428 0.584 1.00 0.00 H new ATOM 0 HB3 GLN A 27 14.782 6.110 -0.913 1.00 0.00 H new ATOM 0 HG2 GLN A 27 15.185 7.693 1.680 1.00 0.00 H new ATOM 0 HG3 GLN A 27 16.302 7.699 0.329 1.00 0.00 H new ATOM 0 HE21 GLN A 27 13.797 9.473 1.659 1.00 0.00 H new ATOM 0 HE22 GLN A 27 13.188 10.250 0.193 1.00 0.00 H new ATOM 419 N GLN A 28 11.784 4.151 0.871 1.00 0.00 N ATOM 420 CA GLN A 28 11.162 2.860 0.447 1.00 0.00 C ATOM 421 C GLN A 28 9.656 3.059 0.271 1.00 0.00 C ATOM 422 O GLN A 28 9.161 4.169 0.265 1.00 0.00 O ATOM 423 CB GLN A 28 11.408 1.787 1.517 1.00 0.00 C ATOM 424 CG GLN A 28 12.837 1.243 1.400 1.00 0.00 C ATOM 425 CD GLN A 28 13.000 0.500 0.071 1.00 0.00 C ATOM 426 OE1 GLN A 28 12.761 -0.782 0.018 1.00 0.00 O flip ATOM 427 NE2 GLN A 28 13.347 1.093 -0.930 1.00 0.00 N flip ATOM 0 H GLN A 28 11.402 4.549 1.729 1.00 0.00 H new ATOM 0 HA GLN A 28 11.606 2.539 -0.495 1.00 0.00 H new ATOM 0 HB2 GLN A 28 11.252 2.210 2.509 1.00 0.00 H new ATOM 0 HB3 GLN A 28 10.691 0.975 1.400 1.00 0.00 H new ATOM 0 HG2 GLN A 28 13.554 2.062 1.460 1.00 0.00 H new ATOM 0 HG3 GLN A 28 13.050 0.571 2.232 1.00 0.00 H new ATOM 0 HE21 GLN A 28 13.534 2.095 -0.890 1.00 0.00 H new ATOM 0 HE22 GLN A 28 13.451 0.589 -1.811 1.00 0.00 H new ATOM 436 N SER A 29 8.928 1.987 0.143 1.00 0.00 N ATOM 437 CA SER A 29 7.446 2.083 -0.016 1.00 0.00 C ATOM 438 C SER A 29 6.803 1.174 1.027 1.00 0.00 C ATOM 439 O SER A 29 7.090 0.030 1.082 1.00 0.00 O ATOM 440 CB SER A 29 7.045 1.616 -1.413 1.00 0.00 C ATOM 441 OG SER A 29 7.825 2.303 -2.382 1.00 0.00 O ATOM 0 H SER A 29 9.298 1.036 0.141 1.00 0.00 H new ATOM 0 HA SER A 29 7.117 3.114 0.117 1.00 0.00 H new ATOM 0 HB2 SER A 29 7.195 0.540 -1.506 1.00 0.00 H new ATOM 0 HB3 SER A 29 5.985 1.806 -1.582 1.00 0.00 H new ATOM 0 HG SER A 29 7.570 2.003 -3.280 1.00 0.00 H new ATOM 447 N SER A 30 5.948 1.698 1.864 1.00 0.00 N ATOM 448 CA SER A 30 5.318 0.853 2.909 1.00 0.00 C ATOM 449 C SER A 30 3.826 0.706 2.636 1.00 0.00 C ATOM 450 O SER A 30 3.094 1.676 2.604 1.00 0.00 O ATOM 451 CB SER A 30 5.523 1.505 4.279 1.00 0.00 C ATOM 452 OG SER A 30 4.433 2.374 4.552 1.00 0.00 O ATOM 0 H SER A 30 5.661 2.677 1.866 1.00 0.00 H new ATOM 0 HA SER A 30 5.780 -0.134 2.896 1.00 0.00 H new ATOM 0 HB2 SER A 30 5.596 0.740 5.052 1.00 0.00 H new ATOM 0 HB3 SER A 30 6.460 2.062 4.293 1.00 0.00 H new ATOM 0 HG SER A 30 4.052 2.696 3.708 1.00 0.00 H new ATOM 458 N CYS A 31 3.363 -0.497 2.449 1.00 0.00 N ATOM 459 CA CYS A 31 1.915 -0.675 2.190 1.00 0.00 C ATOM 460 C CYS A 31 1.119 -0.309 3.441 1.00 0.00 C ATOM 461 O CYS A 31 1.537 -0.556 4.554 1.00 0.00 O ATOM 462 CB CYS A 31 1.610 -2.116 1.775 1.00 0.00 C ATOM 463 SG CYS A 31 0.573 -2.084 0.291 1.00 0.00 S ATOM 0 H CYS A 31 3.918 -1.352 2.464 1.00 0.00 H new ATOM 0 HA CYS A 31 1.624 -0.016 1.372 1.00 0.00 H new ATOM 0 HB2 CYS A 31 2.536 -2.657 1.578 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.099 -2.642 2.582 1.00 0.00 H new ATOM 468 N GLU A 32 -0.023 0.284 3.257 1.00 0.00 N ATOM 469 CA GLU A 32 -0.859 0.680 4.417 1.00 0.00 C ATOM 470 C GLU A 32 -2.334 0.589 4.023 1.00 0.00 C ATOM 471 O GLU A 32 -2.731 1.037 2.964 1.00 0.00 O ATOM 472 CB GLU A 32 -0.484 2.118 4.825 1.00 0.00 C ATOM 473 CG GLU A 32 -1.572 3.101 4.400 1.00 0.00 C ATOM 474 CD GLU A 32 -1.129 4.529 4.727 1.00 0.00 C ATOM 475 OE1 GLU A 32 0.045 4.817 4.557 1.00 0.00 O ATOM 476 OE2 GLU A 32 -1.971 5.311 5.136 1.00 0.00 O ATOM 0 H GLU A 32 -0.416 0.513 2.344 1.00 0.00 H new ATOM 0 HA GLU A 32 -0.687 0.016 5.264 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -0.342 2.170 5.904 1.00 0.00 H new ATOM 0 HB3 GLU A 32 0.464 2.396 4.365 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -1.766 3.005 3.332 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -2.505 2.872 4.915 1.00 0.00 H new ATOM 483 N ARG A 33 -3.158 0.017 4.857 1.00 0.00 N ATOM 484 CA ARG A 33 -4.597 -0.065 4.503 1.00 0.00 C ATOM 485 C ARG A 33 -5.125 1.369 4.392 1.00 0.00 C ATOM 486 O ARG A 33 -5.200 2.085 5.370 1.00 0.00 O ATOM 487 CB ARG A 33 -5.365 -0.840 5.595 1.00 0.00 C ATOM 488 CG ARG A 33 -6.373 -1.820 4.947 1.00 0.00 C ATOM 489 CD ARG A 33 -7.780 -1.630 5.532 1.00 0.00 C ATOM 490 NE ARG A 33 -7.999 -2.590 6.655 1.00 0.00 N ATOM 491 CZ ARG A 33 -9.178 -3.137 6.831 1.00 0.00 C ATOM 492 NH1 ARG A 33 -10.171 -2.823 6.043 1.00 0.00 N ATOM 493 NH2 ARG A 33 -9.362 -3.993 7.797 1.00 0.00 N ATOM 0 H ARG A 33 -2.900 -0.391 5.755 1.00 0.00 H new ATOM 0 HA ARG A 33 -4.735 -0.593 3.560 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -4.663 -1.390 6.222 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -5.892 -0.141 6.244 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -6.399 -1.660 3.869 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -6.043 -2.846 5.109 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -7.900 -0.607 5.888 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -8.530 -1.787 4.757 1.00 0.00 H new ATOM 0 HE ARG A 33 -7.231 -2.820 7.286 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -10.031 -2.151 5.289 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -11.087 -3.250 6.182 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -8.589 -4.237 8.416 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -10.279 -4.418 7.934 1.00 0.00 H new ATOM 507 N LYS A 34 -5.451 1.812 3.209 1.00 0.00 N ATOM 508 CA LYS A 34 -5.928 3.207 3.043 1.00 0.00 C ATOM 509 C LYS A 34 -7.307 3.402 3.678 1.00 0.00 C ATOM 510 O LYS A 34 -7.760 4.514 3.858 1.00 0.00 O ATOM 511 CB LYS A 34 -5.992 3.568 1.556 1.00 0.00 C ATOM 512 CG LYS A 34 -6.682 2.448 0.773 1.00 0.00 C ATOM 513 CD LYS A 34 -6.823 2.860 -0.693 1.00 0.00 C ATOM 514 CE LYS A 34 -7.508 1.739 -1.473 1.00 0.00 C ATOM 515 NZ LYS A 34 -7.678 2.155 -2.893 1.00 0.00 N ATOM 0 H LYS A 34 -5.406 1.264 2.350 1.00 0.00 H new ATOM 0 HA LYS A 34 -5.221 3.864 3.549 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -6.536 4.503 1.424 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -4.986 3.727 1.169 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -6.103 1.527 0.849 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -7.664 2.243 1.200 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -7.405 3.779 -0.769 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -5.842 3.067 -1.120 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -6.913 0.827 -1.419 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -8.478 1.513 -1.030 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -8.144 1.392 -3.425 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -8.262 3.014 -2.935 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -6.746 2.349 -3.312 1.00 0.00 H new ATOM 529 N TRP A 35 -7.978 2.344 4.017 1.00 0.00 N ATOM 530 CA TRP A 35 -9.328 2.490 4.639 1.00 0.00 C ATOM 531 C TRP A 35 -10.238 3.283 3.700 1.00 0.00 C ATOM 532 O TRP A 35 -9.964 3.415 2.526 1.00 0.00 O ATOM 533 CB TRP A 35 -9.211 3.246 5.968 1.00 0.00 C ATOM 534 CG TRP A 35 -8.088 2.682 6.771 1.00 0.00 C ATOM 535 CD1 TRP A 35 -6.860 3.236 6.887 1.00 0.00 C ATOM 536 CD2 TRP A 35 -8.072 1.472 7.579 1.00 0.00 C ATOM 537 NE1 TRP A 35 -6.086 2.434 7.707 1.00 0.00 N ATOM 538 CE2 TRP A 35 -6.791 1.336 8.159 1.00 0.00 C ATOM 539 CE3 TRP A 35 -9.038 0.488 7.858 1.00 0.00 C ATOM 540 CZ2 TRP A 35 -6.475 0.259 8.988 1.00 0.00 C ATOM 541 CZ3 TRP A 35 -8.724 -0.598 8.694 1.00 0.00 C ATOM 542 CH2 TRP A 35 -7.445 -0.711 9.257 1.00 0.00 C ATOM 0 H TRP A 35 -7.656 1.384 3.893 1.00 0.00 H new ATOM 0 HA TRP A 35 -9.746 1.499 4.817 1.00 0.00 H new ATOM 0 HB2 TRP A 35 -9.040 4.306 5.780 1.00 0.00 H new ATOM 0 HB3 TRP A 35 -10.144 3.167 6.525 1.00 0.00 H new ATOM 0 HD1 TRP A 35 -6.537 4.153 6.417 1.00 0.00 H new ATOM 0 HE1 TRP A 35 -5.114 2.630 7.948 1.00 0.00 H new ATOM 0 HE3 TRP A 35 -10.026 0.567 7.428 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 -5.488 0.175 9.419 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 -9.472 -1.349 8.903 1.00 0.00 H new ATOM 0 HH2 TRP A 35 -7.209 -1.547 9.898 1.00 0.00 H new ATOM 553 N LYS A 36 -11.318 3.808 4.229 1.00 0.00 N ATOM 554 CA LYS A 36 -12.286 4.618 3.427 1.00 0.00 C ATOM 555 C LYS A 36 -13.367 3.712 2.846 1.00 0.00 C ATOM 556 O LYS A 36 -14.283 4.171 2.191 1.00 0.00 O ATOM 557 CB LYS A 36 -11.582 5.369 2.300 1.00 0.00 C ATOM 558 CG LYS A 36 -10.690 6.458 2.896 1.00 0.00 C ATOM 559 CD LYS A 36 -10.010 7.240 1.772 1.00 0.00 C ATOM 560 CE LYS A 36 -9.175 8.367 2.375 1.00 0.00 C ATOM 561 NZ LYS A 36 -8.508 9.134 1.285 1.00 0.00 N ATOM 0 H LYS A 36 -11.574 3.705 5.211 1.00 0.00 H new ATOM 0 HA LYS A 36 -12.742 5.352 4.092 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -10.984 4.678 1.706 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -12.317 5.813 1.629 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -11.285 7.132 3.512 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -9.939 6.010 3.547 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -9.376 6.577 1.184 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -10.759 7.649 1.094 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -9.810 9.029 2.963 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -8.428 7.956 3.054 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -7.940 9.901 1.698 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -7.889 8.499 0.742 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -9.229 9.538 0.654 1.00 0.00 H new ATOM 575 N TYR A 37 -13.277 2.432 3.081 1.00 0.00 N ATOM 576 CA TYR A 37 -14.311 1.503 2.544 1.00 0.00 C ATOM 577 C TYR A 37 -14.786 0.561 3.652 1.00 0.00 C ATOM 578 O TYR A 37 -14.380 -0.579 3.732 1.00 0.00 O ATOM 579 CB TYR A 37 -13.728 0.702 1.372 1.00 0.00 C ATOM 580 CG TYR A 37 -12.437 0.034 1.778 1.00 0.00 C ATOM 581 CD1 TYR A 37 -11.236 0.750 1.718 1.00 0.00 C ATOM 582 CD2 TYR A 37 -12.434 -1.304 2.192 1.00 0.00 C ATOM 583 CE1 TYR A 37 -10.033 0.130 2.072 1.00 0.00 C ATOM 584 CE2 TYR A 37 -11.230 -1.922 2.551 1.00 0.00 C ATOM 585 CZ TYR A 37 -10.030 -1.204 2.490 1.00 0.00 C ATOM 586 OH TYR A 37 -8.845 -1.815 2.831 1.00 0.00 O ATOM 0 H TYR A 37 -12.533 1.990 3.621 1.00 0.00 H new ATOM 0 HA TYR A 37 -15.165 2.078 2.185 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -14.446 -0.050 1.045 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -13.551 1.364 0.524 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -11.238 1.782 1.398 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -13.360 -1.859 2.234 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -9.106 0.682 2.022 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -11.227 -2.952 2.875 1.00 0.00 H new ATOM 0 HH TYR A 37 -8.896 -2.770 2.618 1.00 0.00 H new ATOM 596 N LEU A 38 -15.655 1.032 4.504 1.00 0.00 N ATOM 597 CA LEU A 38 -16.167 0.169 5.593 1.00 0.00 C ATOM 598 C LEU A 38 -16.963 -0.974 4.966 1.00 0.00 C ATOM 599 O LEU A 38 -17.419 -0.871 3.846 1.00 0.00 O ATOM 600 CB LEU A 38 -17.064 1.006 6.529 1.00 0.00 C ATOM 601 CG LEU A 38 -16.471 1.062 7.949 1.00 0.00 C ATOM 602 CD1 LEU A 38 -14.971 1.397 7.902 1.00 0.00 C ATOM 603 CD2 LEU A 38 -17.207 2.136 8.757 1.00 0.00 C ATOM 0 H LEU A 38 -16.030 1.980 4.489 1.00 0.00 H new ATOM 0 HA LEU A 38 -15.344 -0.241 6.179 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -17.168 2.016 6.133 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -18.064 0.574 6.564 1.00 0.00 H new ATOM 0 HG LEU A 38 -16.593 0.086 8.419 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -14.574 1.431 8.917 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -14.445 0.631 7.332 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -14.829 2.366 7.424 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -16.792 2.182 9.764 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -17.086 3.104 8.271 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -18.267 1.888 8.812 1.00 0.00 H new ATOM 615 N PHE A 39 -17.109 -2.069 5.672 1.00 0.00 N ATOM 616 CA PHE A 39 -17.847 -3.250 5.117 1.00 0.00 C ATOM 617 C PHE A 39 -18.041 -3.080 3.605 1.00 0.00 C ATOM 618 O PHE A 39 -19.095 -2.702 3.132 1.00 0.00 O ATOM 619 CB PHE A 39 -19.207 -3.380 5.819 1.00 0.00 C ATOM 620 CG PHE A 39 -19.442 -4.826 6.188 1.00 0.00 C ATOM 621 CD1 PHE A 39 -19.757 -5.759 5.194 1.00 0.00 C ATOM 622 CD2 PHE A 39 -19.339 -5.232 7.523 1.00 0.00 C ATOM 623 CE1 PHE A 39 -19.970 -7.099 5.536 1.00 0.00 C ATOM 624 CE2 PHE A 39 -19.553 -6.571 7.866 1.00 0.00 C ATOM 625 CZ PHE A 39 -19.869 -7.506 6.871 1.00 0.00 C ATOM 0 H PHE A 39 -16.746 -2.197 6.617 1.00 0.00 H new ATOM 0 HA PHE A 39 -17.268 -4.157 5.294 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -19.229 -2.756 6.713 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -20.003 -3.026 5.164 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -19.836 -5.445 4.164 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -19.094 -4.511 8.289 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -20.213 -7.820 4.769 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -19.475 -6.884 8.897 1.00 0.00 H new ATOM 0 HZ PHE A 39 -20.034 -8.540 7.134 1.00 0.00 H new ATOM 635 N THR A 40 -17.012 -3.345 2.850 1.00 0.00 N ATOM 636 CA THR A 40 -17.101 -3.190 1.371 1.00 0.00 C ATOM 637 C THR A 40 -15.935 -3.946 0.724 1.00 0.00 C ATOM 638 O THR A 40 -14.849 -4.009 1.265 1.00 0.00 O ATOM 639 CB THR A 40 -17.026 -1.694 1.033 1.00 0.00 C ATOM 640 OG1 THR A 40 -18.214 -1.056 1.477 1.00 0.00 O ATOM 641 CG2 THR A 40 -16.867 -1.482 -0.478 1.00 0.00 C ATOM 0 H THR A 40 -16.107 -3.664 3.196 1.00 0.00 H new ATOM 0 HA THR A 40 -18.039 -3.597 0.993 1.00 0.00 H new ATOM 0 HB THR A 40 -16.158 -1.265 1.535 1.00 0.00 H new ATOM 0 HG1 THR A 40 -18.261 -1.097 2.455 1.00 0.00 H new ATOM 0 HG21 THR A 40 -16.816 -0.414 -0.692 1.00 0.00 H new ATOM 0 HG22 THR A 40 -15.951 -1.964 -0.819 1.00 0.00 H new ATOM 0 HG23 THR A 40 -17.721 -1.916 -0.998 1.00 0.00 H new ATOM 649 N GLY A 41 -16.150 -4.527 -0.426 1.00 0.00 N ATOM 650 CA GLY A 41 -15.053 -5.284 -1.096 1.00 0.00 C ATOM 651 C GLY A 41 -13.862 -4.358 -1.360 1.00 0.00 C ATOM 652 O GLY A 41 -14.021 -3.183 -1.624 1.00 0.00 O ATOM 0 H GLY A 41 -17.037 -4.510 -0.930 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -14.742 -6.120 -0.470 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -15.412 -5.705 -2.035 1.00 0.00 H new ATOM 656 N GLU A 42 -12.668 -4.884 -1.287 1.00 0.00 N ATOM 657 CA GLU A 42 -11.457 -4.046 -1.530 1.00 0.00 C ATOM 658 C GLU A 42 -10.407 -4.870 -2.284 1.00 0.00 C ATOM 659 O GLU A 42 -10.409 -6.083 -2.239 1.00 0.00 O ATOM 660 CB GLU A 42 -10.875 -3.594 -0.188 1.00 0.00 C ATOM 661 CG GLU A 42 -9.897 -2.423 -0.408 1.00 0.00 C ATOM 662 CD GLU A 42 -8.634 -2.618 0.440 1.00 0.00 C ATOM 663 OE1 GLU A 42 -8.633 -3.503 1.277 1.00 0.00 O ATOM 664 OE2 GLU A 42 -7.688 -1.874 0.233 1.00 0.00 O ATOM 0 H GLU A 42 -12.479 -5.862 -1.069 1.00 0.00 H new ATOM 0 HA GLU A 42 -11.732 -3.174 -2.124 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -11.678 -3.287 0.482 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -10.359 -4.425 0.293 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -9.629 -2.357 -1.462 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -10.380 -1.482 -0.143 1.00 0.00 H new ATOM 671 N CYS A 43 -9.509 -4.219 -2.975 1.00 0.00 N ATOM 672 CA CYS A 43 -8.457 -4.960 -3.731 1.00 0.00 C ATOM 673 C CYS A 43 -9.113 -5.758 -4.858 1.00 0.00 C ATOM 674 O CYS A 43 -8.595 -5.720 -5.962 1.00 0.00 O ATOM 675 CB CYS A 43 -7.697 -5.902 -2.775 1.00 0.00 C ATOM 676 SG CYS A 43 -7.947 -7.635 -3.257 1.00 0.00 S ATOM 677 OXT CYS A 43 -10.123 -6.391 -4.599 1.00 0.00 O ATOM 0 H CYS A 43 -9.459 -3.203 -3.049 1.00 0.00 H new ATOM 0 HA CYS A 43 -7.746 -4.255 -4.162 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -6.633 -5.664 -2.790 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -8.043 -5.749 -1.753 1.00 0.00 H new TER 683 CYS A 43