USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 314 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 NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 25 HIS : no HD1:sc= -0.478 K(o=-0.48,f=-1.9) USER MOD Set 1.2: A 26 SER OG : rot 180:sc= 0 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 USER MOD Single : A 8 SER OG : rot 180:sc= -0.0562 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= -0.151 X(o=-0.15,f=0.21) USER MOD Single : A 27 HIS : no HD1:sc= -1.06 K(o=-1.1,f=-1.7) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= -0.041 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -19.892 7.031 -5.722 1.00 0.00 N ATOM 2 CA GLY A 1 -18.944 7.629 -4.799 1.00 0.00 C ATOM 3 C GLY A 1 -19.614 8.533 -3.784 1.00 0.00 C ATOM 4 O GLY A 1 -19.552 9.757 -3.896 1.00 0.00 O ATOM 0 H1 GLY A 1 -19.384 6.422 -6.395 1.00 0.00 H new ATOM 0 H2 GLY A 1 -20.581 6.461 -5.191 1.00 0.00 H new ATOM 0 H3 GLY A 1 -20.391 7.781 -6.242 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -18.403 6.840 -4.277 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -18.207 8.203 -5.361 1.00 0.00 H new ATOM 8 N SER A 2 -20.259 7.929 -2.791 1.00 0.00 N ATOM 9 CA SER A 2 -20.949 8.687 -1.754 1.00 0.00 C ATOM 10 C SER A 2 -19.987 9.633 -1.041 1.00 0.00 C ATOM 11 O SER A 2 -20.286 10.811 -0.848 1.00 0.00 O ATOM 12 CB SER A 2 -21.594 7.739 -0.742 1.00 0.00 C ATOM 13 OG SER A 2 -22.595 8.400 0.011 1.00 0.00 O ATOM 0 H SER A 2 -20.318 6.916 -2.683 1.00 0.00 H new ATOM 0 HA SER A 2 -21.728 9.281 -2.231 1.00 0.00 H new ATOM 0 HB2 SER A 2 -22.030 6.887 -1.264 1.00 0.00 H new ATOM 0 HB3 SER A 2 -20.831 7.345 -0.071 1.00 0.00 H new ATOM 0 HG SER A 2 -22.993 7.772 0.649 1.00 0.00 H new ATOM 19 N SER A 3 -18.830 9.106 -0.652 1.00 0.00 N ATOM 20 CA SER A 3 -17.825 9.901 0.044 1.00 0.00 C ATOM 21 C SER A 3 -16.639 10.196 -0.869 1.00 0.00 C ATOM 22 O SER A 3 -16.110 9.301 -1.527 1.00 0.00 O ATOM 23 CB SER A 3 -17.346 9.170 1.300 1.00 0.00 C ATOM 24 OG SER A 3 -16.790 10.076 2.237 1.00 0.00 O ATOM 0 H SER A 3 -18.566 8.133 -0.807 1.00 0.00 H new ATOM 0 HA SER A 3 -18.282 10.847 0.335 1.00 0.00 H new ATOM 0 HB2 SER A 3 -18.181 8.638 1.756 1.00 0.00 H new ATOM 0 HB3 SER A 3 -16.602 8.422 1.027 1.00 0.00 H new ATOM 0 HG SER A 3 -16.493 9.584 3.031 1.00 0.00 H new ATOM 30 N GLY A 4 -16.226 11.459 -0.904 1.00 0.00 N ATOM 31 CA GLY A 4 -15.106 11.851 -1.739 1.00 0.00 C ATOM 32 C GLY A 4 -14.133 12.761 -1.015 1.00 0.00 C ATOM 33 O GLY A 4 -14.536 13.584 -0.193 1.00 0.00 O ATOM 0 H GLY A 4 -16.647 12.218 -0.369 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -14.580 10.959 -2.078 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -15.480 12.358 -2.628 1.00 0.00 H new ATOM 37 N SER A 5 -12.847 12.611 -1.318 1.00 0.00 N ATOM 38 CA SER A 5 -11.813 13.422 -0.686 1.00 0.00 C ATOM 39 C SER A 5 -11.076 14.266 -1.721 1.00 0.00 C ATOM 40 O SER A 5 -10.558 13.744 -2.708 1.00 0.00 O ATOM 41 CB SER A 5 -10.821 12.529 0.061 1.00 0.00 C ATOM 42 OG SER A 5 -11.320 12.168 1.337 1.00 0.00 O ATOM 0 H SER A 5 -12.497 11.935 -1.997 1.00 0.00 H new ATOM 0 HA SER A 5 -12.295 14.092 0.026 1.00 0.00 H new ATOM 0 HB2 SER A 5 -10.624 11.630 -0.524 1.00 0.00 H new ATOM 0 HB3 SER A 5 -9.870 13.051 0.173 1.00 0.00 H new ATOM 0 HG SER A 5 -10.668 11.596 1.793 1.00 0.00 H new ATOM 48 N SER A 6 -11.034 15.574 -1.488 1.00 0.00 N ATOM 49 CA SER A 6 -10.364 16.492 -2.401 1.00 0.00 C ATOM 50 C SER A 6 -9.034 15.913 -2.874 1.00 0.00 C ATOM 51 O SER A 6 -8.710 15.963 -4.060 1.00 0.00 O ATOM 52 CB SER A 6 -10.133 17.843 -1.721 1.00 0.00 C ATOM 53 OG SER A 6 -11.241 18.706 -1.911 1.00 0.00 O ATOM 0 H SER A 6 -11.456 16.022 -0.675 1.00 0.00 H new ATOM 0 HA SER A 6 -11.007 16.636 -3.269 1.00 0.00 H new ATOM 0 HB2 SER A 6 -9.964 17.693 -0.655 1.00 0.00 H new ATOM 0 HB3 SER A 6 -9.233 18.307 -2.124 1.00 0.00 H new ATOM 0 HG SER A 6 -11.069 19.562 -1.466 1.00 0.00 H new ATOM 59 N GLY A 7 -8.267 15.365 -1.937 1.00 0.00 N ATOM 60 CA GLY A 7 -6.981 14.785 -2.276 1.00 0.00 C ATOM 61 C GLY A 7 -6.787 13.410 -1.669 1.00 0.00 C ATOM 62 O GLY A 7 -7.639 12.533 -1.816 1.00 0.00 O ATOM 0 H GLY A 7 -8.513 15.312 -0.949 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.891 14.716 -3.360 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.186 15.446 -1.932 1.00 0.00 H new ATOM 66 N SER A 8 -5.662 13.219 -0.986 1.00 0.00 N ATOM 67 CA SER A 8 -5.356 11.938 -0.359 1.00 0.00 C ATOM 68 C SER A 8 -5.380 12.059 1.161 1.00 0.00 C ATOM 69 O SER A 8 -5.987 11.240 1.851 1.00 0.00 O ATOM 70 CB SER A 8 -3.988 11.434 -0.822 1.00 0.00 C ATOM 71 OG SER A 8 -2.963 12.350 -0.474 1.00 0.00 O ATOM 0 H SER A 8 -4.948 13.935 -0.853 1.00 0.00 H new ATOM 0 HA SER A 8 -6.120 11.221 -0.661 1.00 0.00 H new ATOM 0 HB2 SER A 8 -3.782 10.464 -0.370 1.00 0.00 H new ATOM 0 HB3 SER A 8 -3.997 11.287 -1.902 1.00 0.00 H new ATOM 0 HG SER A 8 -2.098 12.005 -0.779 1.00 0.00 H new ATOM 77 N GLY A 9 -4.713 13.087 1.678 1.00 0.00 N ATOM 78 CA GLY A 9 -4.669 13.296 3.113 1.00 0.00 C ATOM 79 C GLY A 9 -3.543 14.222 3.530 1.00 0.00 C ATOM 80 O GLY A 9 -2.814 14.741 2.685 1.00 0.00 O ATOM 0 H GLY A 9 -4.203 13.778 1.128 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.620 13.712 3.446 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.549 12.335 3.613 1.00 0.00 H new ATOM 84 N GLU A 10 -3.402 14.430 4.835 1.00 0.00 N ATOM 85 CA GLU A 10 -2.358 15.302 5.360 1.00 0.00 C ATOM 86 C GLU A 10 -1.010 14.586 5.380 1.00 0.00 C ATOM 87 O GLU A 10 0.014 15.158 5.008 1.00 0.00 O ATOM 88 CB GLU A 10 -2.718 15.773 6.771 1.00 0.00 C ATOM 89 CG GLU A 10 -3.798 16.841 6.799 1.00 0.00 C ATOM 90 CD GLU A 10 -3.481 18.015 5.892 1.00 0.00 C ATOM 91 OE1 GLU A 10 -2.353 18.545 5.982 1.00 0.00 O ATOM 92 OE2 GLU A 10 -4.359 18.403 5.094 1.00 0.00 O ATOM 0 H GLU A 10 -3.997 14.007 5.548 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.280 16.169 4.704 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -3.051 14.916 7.357 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -1.822 16.162 7.255 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -4.748 16.400 6.497 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -3.923 17.199 7.821 1.00 0.00 H new ATOM 99 N ARG A 11 -1.020 13.331 5.817 1.00 0.00 N ATOM 100 CA ARG A 11 0.201 12.537 5.887 1.00 0.00 C ATOM 101 C ARG A 11 0.472 11.838 4.558 1.00 0.00 C ATOM 102 O ARG A 11 -0.430 11.301 3.915 1.00 0.00 O ATOM 103 CB ARG A 11 0.097 11.501 7.008 1.00 0.00 C ATOM 104 CG ARG A 11 -0.038 12.113 8.393 1.00 0.00 C ATOM 105 CD ARG A 11 1.284 12.684 8.881 1.00 0.00 C ATOM 106 NE ARG A 11 1.260 12.973 10.313 1.00 0.00 N ATOM 107 CZ ARG A 11 2.093 13.820 10.906 1.00 0.00 C ATOM 108 NH1 ARG A 11 3.012 14.458 10.194 1.00 0.00 N ATOM 109 NH2 ARG A 11 2.009 14.030 12.213 1.00 0.00 N ATOM 0 H ARG A 11 -1.860 12.842 6.128 1.00 0.00 H new ATOM 0 HA ARG A 11 1.031 13.211 6.099 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -0.763 10.858 6.819 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.982 10.864 6.986 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -0.790 12.901 8.372 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -0.389 11.356 9.094 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.085 11.977 8.667 1.00 0.00 H new ATOM 0 HD3 ARG A 11 1.510 13.597 8.331 1.00 0.00 H new ATOM 0 HE ARG A 11 0.565 12.498 10.889 1.00 0.00 H new ATOM 0 HH11 ARG A 11 3.080 14.298 9.189 1.00 0.00 H new ATOM 0 HH12 ARG A 11 3.651 15.108 10.652 1.00 0.00 H new ATOM 0 HH21 ARG A 11 1.304 13.540 12.764 1.00 0.00 H new ATOM 0 HH22 ARG A 11 2.650 14.681 12.667 1.00 0.00 H new ATOM 123 N PRO A 12 1.745 11.845 4.135 1.00 0.00 N ATOM 124 CA PRO A 12 2.165 11.217 2.879 1.00 0.00 C ATOM 125 C PRO A 12 2.090 9.695 2.939 1.00 0.00 C ATOM 126 O PRO A 12 1.983 9.028 1.909 1.00 0.00 O ATOM 127 CB PRO A 12 3.617 11.675 2.721 1.00 0.00 C ATOM 128 CG PRO A 12 4.078 11.958 4.109 1.00 0.00 C ATOM 129 CD PRO A 12 2.872 12.467 4.850 1.00 0.00 C ATOM 0 HA PRO A 12 1.521 11.501 2.046 1.00 0.00 H new ATOM 0 HB2 PRO A 12 4.227 10.903 2.251 1.00 0.00 H new ATOM 0 HB3 PRO A 12 3.686 12.563 2.092 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.474 11.058 4.580 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.878 12.698 4.111 1.00 0.00 H new ATOM 0 HD2 PRO A 12 2.892 12.175 5.900 1.00 0.00 H new ATOM 0 HD3 PRO A 12 2.814 13.555 4.823 1.00 0.00 H new ATOM 137 N TYR A 13 2.147 9.152 4.149 1.00 0.00 N ATOM 138 CA TYR A 13 2.088 7.708 4.343 1.00 0.00 C ATOM 139 C TYR A 13 0.685 7.270 4.753 1.00 0.00 C ATOM 140 O TYR A 13 0.512 6.265 5.441 1.00 0.00 O ATOM 141 CB TYR A 13 3.100 7.273 5.404 1.00 0.00 C ATOM 142 CG TYR A 13 4.413 8.019 5.331 1.00 0.00 C ATOM 143 CD1 TYR A 13 5.435 7.586 4.495 1.00 0.00 C ATOM 144 CD2 TYR A 13 4.632 9.157 6.097 1.00 0.00 C ATOM 145 CE1 TYR A 13 6.636 8.265 4.425 1.00 0.00 C ATOM 146 CE2 TYR A 13 5.829 9.843 6.033 1.00 0.00 C ATOM 147 CZ TYR A 13 6.828 9.393 5.196 1.00 0.00 C ATOM 148 OH TYR A 13 8.023 10.072 5.130 1.00 0.00 O ATOM 0 H TYR A 13 2.234 9.690 5.011 1.00 0.00 H new ATOM 0 HA TYR A 13 2.336 7.230 3.396 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.663 7.419 6.392 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.292 6.206 5.295 1.00 0.00 H new ATOM 0 HD1 TYR A 13 5.288 6.704 3.890 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.852 9.512 6.754 1.00 0.00 H new ATOM 0 HE1 TYR A 13 7.420 7.915 3.770 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.982 10.727 6.635 1.00 0.00 H new ATOM 0 HH TYR A 13 7.995 10.843 5.734 1.00 0.00 H new ATOM 158 N GLY A 14 -0.315 8.034 4.324 1.00 0.00 N ATOM 159 CA GLY A 14 -1.691 7.710 4.655 1.00 0.00 C ATOM 160 C GLY A 14 -2.215 6.530 3.861 1.00 0.00 C ATOM 161 O GLY A 14 -2.397 6.620 2.647 1.00 0.00 O ATOM 0 H GLY A 14 -0.197 8.871 3.753 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.763 7.488 5.720 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -2.321 8.579 4.467 1.00 0.00 H new ATOM 165 N CYS A 15 -2.458 5.419 4.548 1.00 0.00 N ATOM 166 CA CYS A 15 -2.963 4.214 3.901 1.00 0.00 C ATOM 167 C CYS A 15 -4.469 4.309 3.673 1.00 0.00 C ATOM 168 O CYS A 15 -5.244 4.423 4.621 1.00 0.00 O ATOM 169 CB CYS A 15 -2.641 2.981 4.748 1.00 0.00 C ATOM 170 SG CYS A 15 -3.326 1.427 4.089 1.00 0.00 S ATOM 0 H CYS A 15 -2.313 5.328 5.554 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.472 4.119 2.933 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.559 2.882 4.830 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.025 3.136 5.756 1.00 0.00 H new ATOM 175 N ASN A 16 -4.875 4.260 2.408 1.00 0.00 N ATOM 176 CA ASN A 16 -6.287 4.341 2.055 1.00 0.00 C ATOM 177 C ASN A 16 -7.002 3.030 2.367 1.00 0.00 C ATOM 178 O ASN A 16 -8.152 3.028 2.805 1.00 0.00 O ATOM 179 CB ASN A 16 -6.445 4.680 0.571 1.00 0.00 C ATOM 180 CG ASN A 16 -7.880 4.999 0.200 1.00 0.00 C ATOM 181 OD1 ASN A 16 -8.381 6.086 0.488 1.00 0.00 O ATOM 182 ND2 ASN A 16 -8.550 4.049 -0.441 1.00 0.00 N ATOM 0 H ASN A 16 -4.246 4.165 1.611 1.00 0.00 H new ATOM 0 HA ASN A 16 -6.740 5.133 2.652 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -5.811 5.533 0.327 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -6.095 3.840 -0.030 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -9.520 4.205 -0.715 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -8.095 3.163 -0.659 1.00 0.00 H new ATOM 189 N GLU A 17 -6.311 1.917 2.140 1.00 0.00 N ATOM 190 CA GLU A 17 -6.881 0.600 2.397 1.00 0.00 C ATOM 191 C GLU A 17 -7.638 0.583 3.722 1.00 0.00 C ATOM 192 O GLU A 17 -8.678 -0.063 3.848 1.00 0.00 O ATOM 193 CB GLU A 17 -5.779 -0.462 2.414 1.00 0.00 C ATOM 194 CG GLU A 17 -6.249 -1.834 1.958 1.00 0.00 C ATOM 195 CD GLU A 17 -7.084 -2.542 3.006 1.00 0.00 C ATOM 196 OE1 GLU A 17 -6.990 -2.168 4.193 1.00 0.00 O ATOM 197 OE2 GLU A 17 -7.833 -3.472 2.638 1.00 0.00 O ATOM 0 H GLU A 17 -5.357 1.901 1.779 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.583 0.374 1.594 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.961 -0.135 1.772 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -5.378 -0.542 3.425 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -6.833 -1.729 1.044 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -5.382 -2.448 1.714 1.00 0.00 H new ATOM 204 N CYS A 18 -7.108 1.299 4.708 1.00 0.00 N ATOM 205 CA CYS A 18 -7.731 1.367 6.025 1.00 0.00 C ATOM 206 C CYS A 18 -7.918 2.817 6.463 1.00 0.00 C ATOM 207 O CYS A 18 -8.993 3.206 6.916 1.00 0.00 O ATOM 208 CB CYS A 18 -6.882 0.617 7.053 1.00 0.00 C ATOM 209 SG CYS A 18 -5.149 1.172 7.135 1.00 0.00 S ATOM 0 H CYS A 18 -6.248 1.841 4.620 1.00 0.00 H new ATOM 0 HA CYS A 18 -8.712 0.896 5.961 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -7.336 0.733 8.037 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.901 -0.447 6.817 1.00 0.00 H new ATOM 214 N GLY A 19 -6.861 3.612 6.325 1.00 0.00 N ATOM 215 CA GLY A 19 -6.929 5.009 6.711 1.00 0.00 C ATOM 216 C GLY A 19 -5.925 5.362 7.791 1.00 0.00 C ATOM 217 O GLY A 19 -6.015 6.422 8.410 1.00 0.00 O ATOM 0 H GLY A 19 -5.959 3.313 5.953 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.751 5.634 5.836 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.934 5.236 7.066 1.00 0.00 H new ATOM 221 N LYS A 20 -4.967 4.471 8.019 1.00 0.00 N ATOM 222 CA LYS A 20 -3.942 4.691 9.032 1.00 0.00 C ATOM 223 C LYS A 20 -2.761 5.465 8.452 1.00 0.00 C ATOM 224 O LYS A 20 -2.255 5.131 7.382 1.00 0.00 O ATOM 225 CB LYS A 20 -3.460 3.354 9.600 1.00 0.00 C ATOM 226 CG LYS A 20 -4.163 2.949 10.883 1.00 0.00 C ATOM 227 CD LYS A 20 -5.411 2.129 10.601 1.00 0.00 C ATOM 228 CE LYS A 20 -6.636 3.016 10.441 1.00 0.00 C ATOM 229 NZ LYS A 20 -7.233 3.380 11.756 1.00 0.00 N ATOM 0 H LYS A 20 -4.879 3.588 7.515 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.382 5.282 9.835 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.611 2.576 8.852 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.388 3.414 9.786 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.480 2.371 11.506 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.433 3.841 11.448 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -5.265 1.542 9.694 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -5.575 1.423 11.415 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -6.360 3.923 9.904 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -7.381 2.501 9.834 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -8.065 3.985 11.604 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -7.520 2.516 12.258 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -6.531 3.894 12.326 1.00 0.00 H new ATOM 243 N ASN A 21 -2.327 6.497 9.167 1.00 0.00 N ATOM 244 CA ASN A 21 -1.206 7.317 8.723 1.00 0.00 C ATOM 245 C ASN A 21 0.019 7.084 9.603 1.00 0.00 C ATOM 246 O ASN A 21 -0.097 6.915 10.817 1.00 0.00 O ATOM 247 CB ASN A 21 -1.589 8.798 8.745 1.00 0.00 C ATOM 248 CG ASN A 21 -2.474 9.149 9.925 1.00 0.00 C ATOM 249 OD1 ASN A 21 -2.125 8.887 11.077 1.00 0.00 O ATOM 250 ND2 ASN A 21 -3.627 9.744 9.644 1.00 0.00 N ATOM 0 H ASN A 21 -2.734 6.786 10.056 1.00 0.00 H new ATOM 0 HA ASN A 21 -0.959 7.028 7.701 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -0.684 9.404 8.780 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -2.106 9.051 7.819 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.264 10.003 10.397 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.876 9.942 8.675 1.00 0.00 H new ATOM 257 N PHE A 22 1.194 7.078 8.981 1.00 0.00 N ATOM 258 CA PHE A 22 2.441 6.867 9.707 1.00 0.00 C ATOM 259 C PHE A 22 3.541 7.781 9.176 1.00 0.00 C ATOM 260 O PHE A 22 4.064 7.571 8.082 1.00 0.00 O ATOM 261 CB PHE A 22 2.880 5.405 9.594 1.00 0.00 C ATOM 262 CG PHE A 22 1.788 4.425 9.917 1.00 0.00 C ATOM 263 CD1 PHE A 22 0.934 3.968 8.927 1.00 0.00 C ATOM 264 CD2 PHE A 22 1.616 3.962 11.212 1.00 0.00 C ATOM 265 CE1 PHE A 22 -0.072 3.067 9.221 1.00 0.00 C ATOM 266 CE2 PHE A 22 0.612 3.060 11.512 1.00 0.00 C ATOM 267 CZ PHE A 22 -0.233 2.613 10.515 1.00 0.00 C ATOM 0 H PHE A 22 1.308 7.217 7.977 1.00 0.00 H new ATOM 0 HA PHE A 22 2.267 7.108 10.756 1.00 0.00 H new ATOM 0 HB2 PHE A 22 3.237 5.218 8.581 1.00 0.00 H new ATOM 0 HB3 PHE A 22 3.721 5.234 10.265 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.056 4.320 7.913 1.00 0.00 H new ATOM 0 HD2 PHE A 22 2.273 4.310 11.995 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.731 2.719 8.440 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.489 2.705 12.525 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.019 1.909 10.747 1.00 0.00 H new ATOM 277 N GLY A 23 3.887 8.799 9.959 1.00 0.00 N ATOM 278 CA GLY A 23 4.921 9.731 9.552 1.00 0.00 C ATOM 279 C GLY A 23 6.209 9.033 9.160 1.00 0.00 C ATOM 280 O GLY A 23 7.002 9.569 8.386 1.00 0.00 O ATOM 0 H GLY A 23 3.469 8.994 10.869 1.00 0.00 H new ATOM 0 HA2 GLY A 23 4.561 10.323 8.710 1.00 0.00 H new ATOM 0 HA3 GLY A 23 5.121 10.426 10.368 1.00 0.00 H new ATOM 284 N ARG A 24 6.418 7.836 9.696 1.00 0.00 N ATOM 285 CA ARG A 24 7.620 7.065 9.400 1.00 0.00 C ATOM 286 C ARG A 24 7.431 6.225 8.141 1.00 0.00 C ATOM 287 O ARG A 24 6.310 5.848 7.796 1.00 0.00 O ATOM 288 CB ARG A 24 7.975 6.160 10.582 1.00 0.00 C ATOM 289 CG ARG A 24 8.515 6.914 11.786 1.00 0.00 C ATOM 290 CD ARG A 24 7.399 7.316 12.738 1.00 0.00 C ATOM 291 NE ARG A 24 7.781 8.441 13.587 1.00 0.00 N ATOM 292 CZ ARG A 24 7.176 8.737 14.731 1.00 0.00 C ATOM 293 NH1 ARG A 24 6.165 7.995 15.162 1.00 0.00 N ATOM 294 NH2 ARG A 24 7.582 9.777 15.448 1.00 0.00 N ATOM 0 H ARG A 24 5.771 7.378 10.338 1.00 0.00 H new ATOM 0 HA ARG A 24 8.438 7.765 9.229 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.087 5.603 10.881 1.00 0.00 H new ATOM 0 HB3 ARG A 24 8.716 5.429 10.259 1.00 0.00 H new ATOM 0 HG2 ARG A 24 9.237 6.291 12.313 1.00 0.00 H new ATOM 0 HG3 ARG A 24 9.047 7.804 11.451 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.511 7.581 12.164 1.00 0.00 H new ATOM 0 HD3 ARG A 24 7.132 6.464 13.364 1.00 0.00 H new ATOM 0 HE ARG A 24 8.555 9.032 13.284 1.00 0.00 H new ATOM 0 HH11 ARG A 24 5.850 7.194 14.614 1.00 0.00 H new ATOM 0 HH12 ARG A 24 5.702 8.225 16.041 1.00 0.00 H new ATOM 0 HH21 ARG A 24 8.360 10.350 15.120 1.00 0.00 H new ATOM 0 HH22 ARG A 24 7.116 10.004 16.327 1.00 0.00 H new ATOM 308 N HIS A 25 8.534 5.935 7.458 1.00 0.00 N ATOM 309 CA HIS A 25 8.489 5.140 6.236 1.00 0.00 C ATOM 310 C HIS A 25 8.244 3.668 6.555 1.00 0.00 C ATOM 311 O HIS A 25 7.200 3.114 6.212 1.00 0.00 O ATOM 312 CB HIS A 25 9.794 5.294 5.454 1.00 0.00 C ATOM 313 CG HIS A 25 9.923 4.336 4.310 1.00 0.00 C ATOM 314 ND1 HIS A 25 10.335 3.030 4.465 1.00 0.00 N ATOM 315 CD2 HIS A 25 9.691 4.502 2.987 1.00 0.00 C ATOM 316 CE1 HIS A 25 10.352 2.433 3.286 1.00 0.00 C ATOM 317 NE2 HIS A 25 9.965 3.304 2.372 1.00 0.00 N ATOM 0 H HIS A 25 9.469 6.238 7.730 1.00 0.00 H new ATOM 0 HA HIS A 25 7.663 5.504 5.625 1.00 0.00 H new ATOM 0 HB2 HIS A 25 9.862 6.313 5.073 1.00 0.00 H new ATOM 0 HB3 HIS A 25 10.634 5.151 6.133 1.00 0.00 H new ATOM 0 HD2 HIS A 25 9.353 5.407 2.504 1.00 0.00 H new ATOM 0 HE1 HIS A 25 10.634 1.407 3.101 1.00 0.00 H new ATOM 0 HE2 HIS A 25 9.883 3.118 1.372 1.00 0.00 H new ATOM 325 N SER A 26 9.214 3.041 7.213 1.00 0.00 N ATOM 326 CA SER A 26 9.106 1.632 7.575 1.00 0.00 C ATOM 327 C SER A 26 7.742 1.333 8.191 1.00 0.00 C ATOM 328 O SER A 26 7.029 0.435 7.742 1.00 0.00 O ATOM 329 CB SER A 26 10.216 1.248 8.554 1.00 0.00 C ATOM 330 OG SER A 26 11.495 1.526 8.010 1.00 0.00 O ATOM 0 H SER A 26 10.084 3.486 7.506 1.00 0.00 H new ATOM 0 HA SER A 26 9.213 1.040 6.666 1.00 0.00 H new ATOM 0 HB2 SER A 26 10.087 1.796 9.487 1.00 0.00 H new ATOM 0 HB3 SER A 26 10.142 0.187 8.794 1.00 0.00 H new ATOM 0 HG SER A 26 12.187 1.273 8.656 1.00 0.00 H new ATOM 336 N HIS A 27 7.387 2.091 9.223 1.00 0.00 N ATOM 337 CA HIS A 27 6.110 1.908 9.903 1.00 0.00 C ATOM 338 C HIS A 27 4.998 1.618 8.899 1.00 0.00 C ATOM 339 O HIS A 27 4.342 0.577 8.966 1.00 0.00 O ATOM 340 CB HIS A 27 5.761 3.151 10.722 1.00 0.00 C ATOM 341 CG HIS A 27 4.949 2.854 11.945 1.00 0.00 C ATOM 342 ND1 HIS A 27 4.398 3.837 12.739 1.00 0.00 N ATOM 343 CD2 HIS A 27 4.595 1.675 12.508 1.00 0.00 C ATOM 344 CE1 HIS A 27 3.741 3.275 13.739 1.00 0.00 C ATOM 345 NE2 HIS A 27 3.845 1.964 13.621 1.00 0.00 N ATOM 0 H HIS A 27 7.966 2.838 9.607 1.00 0.00 H new ATOM 0 HA HIS A 27 6.203 1.054 10.574 1.00 0.00 H new ATOM 0 HB2 HIS A 27 6.683 3.650 11.020 1.00 0.00 H new ATOM 0 HB3 HIS A 27 5.211 3.849 10.091 1.00 0.00 H new ATOM 0 HD2 HIS A 27 4.854 0.690 12.148 1.00 0.00 H new ATOM 0 HE1 HIS A 27 3.210 3.799 14.520 1.00 0.00 H new ATOM 0 HE2 HIS A 27 3.435 1.277 14.254 1.00 0.00 H new ATOM 353 N LEU A 28 4.790 2.544 7.970 1.00 0.00 N ATOM 354 CA LEU A 28 3.756 2.388 6.952 1.00 0.00 C ATOM 355 C LEU A 28 3.910 1.059 6.219 1.00 0.00 C ATOM 356 O LEU A 28 2.941 0.320 6.045 1.00 0.00 O ATOM 357 CB LEU A 28 3.818 3.545 5.953 1.00 0.00 C ATOM 358 CG LEU A 28 3.107 3.318 4.618 1.00 0.00 C ATOM 359 CD1 LEU A 28 1.606 3.197 4.827 1.00 0.00 C ATOM 360 CD2 LEU A 28 3.423 4.446 3.647 1.00 0.00 C ATOM 0 H LEU A 28 5.323 3.411 7.900 1.00 0.00 H new ATOM 0 HA LEU A 28 2.786 2.397 7.449 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.389 4.429 6.425 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.866 3.768 5.751 1.00 0.00 H new ATOM 0 HG LEU A 28 3.470 2.384 4.189 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.117 3.036 3.866 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.397 2.355 5.486 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.226 4.114 5.278 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.909 4.268 2.703 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.089 5.394 4.069 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.498 4.486 3.473 1.00 0.00 H new ATOM 372 N ILE A 29 5.133 0.762 5.793 1.00 0.00 N ATOM 373 CA ILE A 29 5.413 -0.479 5.082 1.00 0.00 C ATOM 374 C ILE A 29 4.969 -1.690 5.895 1.00 0.00 C ATOM 375 O ILE A 29 4.051 -2.410 5.502 1.00 0.00 O ATOM 376 CB ILE A 29 6.912 -0.615 4.757 1.00 0.00 C ATOM 377 CG1 ILE A 29 7.371 0.542 3.868 1.00 0.00 C ATOM 378 CG2 ILE A 29 7.189 -1.951 4.083 1.00 0.00 C ATOM 379 CD1 ILE A 29 6.620 0.632 2.558 1.00 0.00 C ATOM 0 H ILE A 29 5.946 1.364 5.928 1.00 0.00 H new ATOM 0 HA ILE A 29 4.849 -0.443 4.150 1.00 0.00 H new ATOM 0 HB ILE A 29 7.475 -0.577 5.689 1.00 0.00 H new ATOM 0 HG12 ILE A 29 7.249 1.478 4.412 1.00 0.00 H new ATOM 0 HG13 ILE A 29 8.435 0.430 3.661 1.00 0.00 H new ATOM 0 HG21 ILE A 29 8.253 -2.032 3.860 1.00 0.00 H new ATOM 0 HG22 ILE A 29 6.895 -2.762 4.749 1.00 0.00 H new ATOM 0 HG23 ILE A 29 6.618 -2.017 3.157 1.00 0.00 H new ATOM 0 HD11 ILE A 29 6.998 1.475 1.979 1.00 0.00 H new ATOM 0 HD12 ILE A 29 6.762 -0.289 1.993 1.00 0.00 H new ATOM 0 HD13 ILE A 29 5.558 0.775 2.757 1.00 0.00 H new ATOM 391 N GLU A 30 5.625 -1.908 7.031 1.00 0.00 N ATOM 392 CA GLU A 30 5.296 -3.032 7.899 1.00 0.00 C ATOM 393 C GLU A 30 3.792 -3.104 8.150 1.00 0.00 C ATOM 394 O GLU A 30 3.199 -4.183 8.132 1.00 0.00 O ATOM 395 CB GLU A 30 6.040 -2.912 9.230 1.00 0.00 C ATOM 396 CG GLU A 30 7.543 -3.101 9.107 1.00 0.00 C ATOM 397 CD GLU A 30 7.952 -4.561 9.147 1.00 0.00 C ATOM 398 OE1 GLU A 30 7.308 -5.338 9.883 1.00 0.00 O ATOM 399 OE2 GLU A 30 8.916 -4.926 8.443 1.00 0.00 O ATOM 0 H GLU A 30 6.387 -1.321 7.371 1.00 0.00 H new ATOM 0 HA GLU A 30 5.608 -3.948 7.398 1.00 0.00 H new ATOM 0 HB2 GLU A 30 5.840 -1.931 9.661 1.00 0.00 H new ATOM 0 HB3 GLU A 30 5.645 -3.653 9.925 1.00 0.00 H new ATOM 0 HG2 GLU A 30 7.886 -2.657 8.173 1.00 0.00 H new ATOM 0 HG3 GLU A 30 8.040 -2.566 9.916 1.00 0.00 H new ATOM 406 N HIS A 31 3.181 -1.947 8.383 1.00 0.00 N ATOM 407 CA HIS A 31 1.746 -1.877 8.638 1.00 0.00 C ATOM 408 C HIS A 31 0.959 -2.470 7.473 1.00 0.00 C ATOM 409 O HIS A 31 0.011 -3.230 7.674 1.00 0.00 O ATOM 410 CB HIS A 31 1.318 -0.429 8.874 1.00 0.00 C ATOM 411 CG HIS A 31 -0.085 -0.140 8.438 1.00 0.00 C ATOM 412 ND1 HIS A 31 -1.173 -0.257 9.277 1.00 0.00 N ATOM 413 CD2 HIS A 31 -0.576 0.264 7.243 1.00 0.00 C ATOM 414 CE1 HIS A 31 -2.272 0.061 8.616 1.00 0.00 C ATOM 415 NE2 HIS A 31 -1.937 0.381 7.380 1.00 0.00 N ATOM 0 H HIS A 31 3.657 -1.045 8.401 1.00 0.00 H new ATOM 0 HA HIS A 31 1.532 -2.461 9.533 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.415 -0.199 9.935 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.999 0.234 8.341 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -1.135 -0.544 10.255 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.003 0.458 6.348 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -3.274 0.059 9.019 1.00 0.00 H new ATOM 423 N LEU A 32 1.357 -2.117 6.256 1.00 0.00 N ATOM 424 CA LEU A 32 0.688 -2.613 5.058 1.00 0.00 C ATOM 425 C LEU A 32 0.704 -4.138 5.017 1.00 0.00 C ATOM 426 O LEU A 32 -0.238 -4.767 4.536 1.00 0.00 O ATOM 427 CB LEU A 32 1.361 -2.051 3.805 1.00 0.00 C ATOM 428 CG LEU A 32 1.204 -0.547 3.576 1.00 0.00 C ATOM 429 CD1 LEU A 32 2.191 -0.061 2.526 1.00 0.00 C ATOM 430 CD2 LEU A 32 -0.223 -0.216 3.164 1.00 0.00 C ATOM 0 H LEU A 32 2.140 -1.489 6.072 1.00 0.00 H new ATOM 0 HA LEU A 32 -0.349 -2.280 5.087 1.00 0.00 H new ATOM 0 HB2 LEU A 32 2.425 -2.282 3.854 1.00 0.00 H new ATOM 0 HB3 LEU A 32 0.961 -2.574 2.936 1.00 0.00 H new ATOM 0 HG LEU A 32 1.419 -0.032 4.512 1.00 0.00 H new ATOM 0 HD11 LEU A 32 2.065 1.011 2.376 1.00 0.00 H new ATOM 0 HD12 LEU A 32 3.208 -0.263 2.862 1.00 0.00 H new ATOM 0 HD13 LEU A 32 2.009 -0.582 1.586 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -0.316 0.858 3.005 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -0.466 -0.742 2.241 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -0.910 -0.527 3.951 1.00 0.00 H new ATOM 442 N LYS A 33 1.781 -4.726 5.528 1.00 0.00 N ATOM 443 CA LYS A 33 1.920 -6.178 5.554 1.00 0.00 C ATOM 444 C LYS A 33 0.602 -6.844 5.937 1.00 0.00 C ATOM 445 O LYS A 33 0.100 -7.707 5.217 1.00 0.00 O ATOM 446 CB LYS A 33 3.016 -6.588 6.539 1.00 0.00 C ATOM 447 CG LYS A 33 4.352 -5.913 6.279 1.00 0.00 C ATOM 448 CD LYS A 33 4.918 -6.303 4.924 1.00 0.00 C ATOM 449 CE LYS A 33 6.439 -6.305 4.935 1.00 0.00 C ATOM 450 NZ LYS A 33 7.005 -6.059 3.580 1.00 0.00 N ATOM 0 H LYS A 33 2.570 -4.220 5.930 1.00 0.00 H new ATOM 0 HA LYS A 33 2.197 -6.510 4.553 1.00 0.00 H new ATOM 0 HB2 LYS A 33 2.690 -6.351 7.552 1.00 0.00 H new ATOM 0 HB3 LYS A 33 3.149 -7.669 6.492 1.00 0.00 H new ATOM 0 HG2 LYS A 33 4.229 -4.831 6.326 1.00 0.00 H new ATOM 0 HG3 LYS A 33 5.058 -6.188 7.062 1.00 0.00 H new ATOM 0 HD2 LYS A 33 4.554 -7.292 4.647 1.00 0.00 H new ATOM 0 HD3 LYS A 33 4.559 -5.608 4.165 1.00 0.00 H new ATOM 0 HE2 LYS A 33 6.798 -5.539 5.623 1.00 0.00 H new ATOM 0 HE3 LYS A 33 6.798 -7.264 5.310 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 8.044 -6.068 3.631 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 6.684 -6.804 2.929 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 6.684 -5.133 3.232 1.00 0.00 H new ATOM 464 N ARG A 34 0.046 -6.436 7.073 1.00 0.00 N ATOM 465 CA ARG A 34 -1.213 -6.993 7.551 1.00 0.00 C ATOM 466 C ARG A 34 -2.185 -7.210 6.395 1.00 0.00 C ATOM 467 O ARG A 34 -2.586 -8.340 6.111 1.00 0.00 O ATOM 468 CB ARG A 34 -1.843 -6.067 8.593 1.00 0.00 C ATOM 469 CG ARG A 34 -1.174 -6.140 9.956 1.00 0.00 C ATOM 470 CD ARG A 34 -1.535 -4.940 10.819 1.00 0.00 C ATOM 471 NE ARG A 34 -0.705 -4.859 12.018 1.00 0.00 N ATOM 472 CZ ARG A 34 -0.994 -4.089 13.061 1.00 0.00 C ATOM 473 NH1 ARG A 34 -2.087 -3.338 13.052 1.00 0.00 N ATOM 474 NH2 ARG A 34 -0.190 -4.069 14.116 1.00 0.00 N ATOM 0 H ARG A 34 0.448 -5.721 7.680 1.00 0.00 H new ATOM 0 HA ARG A 34 -1.002 -7.958 8.013 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -1.797 -5.040 8.230 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.898 -6.320 8.701 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -1.476 -7.057 10.462 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -0.092 -6.186 9.830 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -1.420 -4.026 10.236 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -2.584 -5.004 11.108 1.00 0.00 H new ATOM 0 HE ARG A 34 0.143 -5.425 12.057 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -2.708 -3.351 12.243 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -2.307 -2.748 13.854 1.00 0.00 H new ATOM 0 HH21 ARG A 34 0.651 -4.645 14.127 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -0.413 -3.477 14.916 1.00 0.00 H new ATOM 488 N HIS A 35 -2.561 -6.121 5.732 1.00 0.00 N ATOM 489 CA HIS A 35 -3.486 -6.192 4.606 1.00 0.00 C ATOM 490 C HIS A 35 -3.084 -7.305 3.643 1.00 0.00 C ATOM 491 O HIS A 35 -3.921 -8.099 3.212 1.00 0.00 O ATOM 492 CB HIS A 35 -3.529 -4.854 3.869 1.00 0.00 C ATOM 493 CG HIS A 35 -3.623 -3.670 4.781 1.00 0.00 C ATOM 494 ND1 HIS A 35 -4.394 -3.660 5.924 1.00 0.00 N ATOM 495 CD2 HIS A 35 -3.036 -2.452 4.715 1.00 0.00 C ATOM 496 CE1 HIS A 35 -4.279 -2.487 6.521 1.00 0.00 C ATOM 497 NE2 HIS A 35 -3.460 -1.736 5.807 1.00 0.00 N ATOM 0 H HIS A 35 -2.240 -5.179 5.955 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.479 -6.414 4.996 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.634 -4.758 3.254 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -4.383 -4.849 3.192 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -4.964 -4.437 6.257 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -2.360 -2.108 3.946 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -4.771 -2.193 7.436 1.00 0.00 H new ATOM 505 N PHE A 36 -1.799 -7.356 3.308 1.00 0.00 N ATOM 506 CA PHE A 36 -1.287 -8.370 2.394 1.00 0.00 C ATOM 507 C PHE A 36 -1.527 -9.772 2.947 1.00 0.00 C ATOM 508 O PHE A 36 -2.207 -10.588 2.324 1.00 0.00 O ATOM 509 CB PHE A 36 0.208 -8.156 2.147 1.00 0.00 C ATOM 510 CG PHE A 36 0.506 -6.992 1.246 1.00 0.00 C ATOM 511 CD1 PHE A 36 0.134 -7.018 -0.088 1.00 0.00 C ATOM 512 CD2 PHE A 36 1.159 -5.871 1.734 1.00 0.00 C ATOM 513 CE1 PHE A 36 0.407 -5.948 -0.919 1.00 0.00 C ATOM 514 CE2 PHE A 36 1.434 -4.798 0.908 1.00 0.00 C ATOM 515 CZ PHE A 36 1.058 -4.837 -0.421 1.00 0.00 C ATOM 0 H PHE A 36 -1.093 -6.707 3.656 1.00 0.00 H new ATOM 0 HA PHE A 36 -1.822 -8.275 1.449 1.00 0.00 H new ATOM 0 HB2 PHE A 36 0.708 -8.002 3.103 1.00 0.00 H new ATOM 0 HB3 PHE A 36 0.629 -9.061 1.709 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -0.375 -7.884 -0.483 1.00 0.00 H new ATOM 0 HD2 PHE A 36 1.456 -5.836 2.772 1.00 0.00 H new ATOM 0 HE1 PHE A 36 0.111 -5.981 -1.957 1.00 0.00 H new ATOM 0 HE2 PHE A 36 1.942 -3.930 1.301 1.00 0.00 H new ATOM 0 HZ PHE A 36 1.273 -4.000 -1.069 1.00 0.00 H new ATOM 525 N ARG A 37 -0.964 -10.043 4.119 1.00 0.00 N ATOM 526 CA ARG A 37 -1.115 -11.346 4.756 1.00 0.00 C ATOM 527 C ARG A 37 -2.540 -11.869 4.593 1.00 0.00 C ATOM 528 O ARG A 37 -3.486 -11.092 4.475 1.00 0.00 O ATOM 529 CB ARG A 37 -0.760 -11.256 6.241 1.00 0.00 C ATOM 530 CG ARG A 37 -0.588 -12.610 6.910 1.00 0.00 C ATOM 531 CD ARG A 37 0.700 -13.288 6.471 1.00 0.00 C ATOM 532 NE ARG A 37 1.064 -14.394 7.353 1.00 0.00 N ATOM 533 CZ ARG A 37 2.138 -15.155 7.172 1.00 0.00 C ATOM 534 NH1 ARG A 37 2.950 -14.930 6.148 1.00 0.00 N ATOM 535 NH2 ARG A 37 2.403 -16.143 8.018 1.00 0.00 N ATOM 0 H ARG A 37 -0.399 -9.378 4.647 1.00 0.00 H new ATOM 0 HA ARG A 37 -0.433 -12.042 4.268 1.00 0.00 H new ATOM 0 HB2 ARG A 37 0.163 -10.686 6.351 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -1.542 -10.701 6.760 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -0.584 -12.484 7.993 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -1.438 -13.248 6.667 1.00 0.00 H new ATOM 0 HD2 ARG A 37 0.586 -13.659 5.453 1.00 0.00 H new ATOM 0 HD3 ARG A 37 1.508 -12.556 6.455 1.00 0.00 H new ATOM 0 HE ARG A 37 0.461 -14.593 8.151 1.00 0.00 H new ATOM 0 HH11 ARG A 37 2.751 -14.171 5.496 1.00 0.00 H new ATOM 0 HH12 ARG A 37 3.774 -15.516 6.012 1.00 0.00 H new ATOM 0 HH21 ARG A 37 1.782 -16.319 8.808 1.00 0.00 H new ATOM 0 HH22 ARG A 37 3.228 -16.727 7.878 1.00 0.00 H new ATOM 549 N GLU A 38 -2.682 -13.191 4.588 1.00 0.00 N ATOM 550 CA GLU A 38 -3.991 -13.817 4.438 1.00 0.00 C ATOM 551 C GLU A 38 -4.503 -14.334 5.779 1.00 0.00 C ATOM 552 O GLU A 38 -5.606 -13.995 6.208 1.00 0.00 O ATOM 553 CB GLU A 38 -3.919 -14.965 3.430 1.00 0.00 C ATOM 554 CG GLU A 38 -4.085 -14.519 1.986 1.00 0.00 C ATOM 555 CD GLU A 38 -3.044 -13.499 1.568 1.00 0.00 C ATOM 556 OE1 GLU A 38 -1.838 -13.799 1.687 1.00 0.00 O ATOM 557 OE2 GLU A 38 -3.436 -12.401 1.121 1.00 0.00 O ATOM 0 H GLU A 38 -1.908 -13.848 4.686 1.00 0.00 H new ATOM 0 HA GLU A 38 -4.686 -13.063 4.069 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -2.960 -15.472 3.537 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -4.693 -15.695 3.667 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -4.020 -15.388 1.331 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -5.080 -14.093 1.853 1.00 0.00 H new ATOM 564 N LYS A 39 -3.694 -15.158 6.437 1.00 0.00 N ATOM 565 CA LYS A 39 -4.063 -15.723 7.730 1.00 0.00 C ATOM 566 C LYS A 39 -5.405 -16.441 7.646 1.00 0.00 C ATOM 567 O LYS A 39 -6.239 -16.325 8.544 1.00 0.00 O ATOM 568 CB LYS A 39 -4.126 -14.622 8.791 1.00 0.00 C ATOM 569 CG LYS A 39 -2.761 -14.127 9.236 1.00 0.00 C ATOM 570 CD LYS A 39 -2.799 -13.589 10.657 1.00 0.00 C ATOM 571 CE LYS A 39 -2.810 -14.716 11.679 1.00 0.00 C ATOM 572 NZ LYS A 39 -2.854 -14.199 13.074 1.00 0.00 N ATOM 0 H LYS A 39 -2.778 -15.450 6.096 1.00 0.00 H new ATOM 0 HA LYS A 39 -3.300 -16.448 8.013 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -4.697 -13.781 8.397 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -4.668 -14.996 9.659 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -2.039 -14.942 9.174 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -2.418 -13.345 8.559 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -1.933 -12.949 10.828 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -3.685 -12.968 10.789 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -3.673 -15.358 11.502 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -1.921 -15.333 11.548 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -2.860 -14.998 13.740 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -2.018 -13.607 13.251 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -3.715 -13.631 13.207 1.00 0.00 H new ATOM 586 N SER A 40 -5.607 -17.185 6.563 1.00 0.00 N ATOM 587 CA SER A 40 -6.850 -17.921 6.362 1.00 0.00 C ATOM 588 C SER A 40 -6.650 -19.065 5.372 1.00 0.00 C ATOM 589 O SER A 40 -5.568 -19.230 4.808 1.00 0.00 O ATOM 590 CB SER A 40 -7.948 -16.982 5.858 1.00 0.00 C ATOM 591 OG SER A 40 -7.618 -16.447 4.588 1.00 0.00 O ATOM 0 H SER A 40 -4.926 -17.294 5.811 1.00 0.00 H new ATOM 0 HA SER A 40 -7.153 -18.342 7.321 1.00 0.00 H new ATOM 0 HB2 SER A 40 -8.892 -17.523 5.794 1.00 0.00 H new ATOM 0 HB3 SER A 40 -8.093 -16.171 6.571 1.00 0.00 H new ATOM 0 HG SER A 40 -8.336 -15.852 4.287 1.00 0.00 H new ATOM 597 N SER A 41 -7.700 -19.852 5.167 1.00 0.00 N ATOM 598 CA SER A 41 -7.640 -20.984 4.249 1.00 0.00 C ATOM 599 C SER A 41 -8.244 -20.618 2.896 1.00 0.00 C ATOM 600 O SER A 41 -7.575 -20.687 1.866 1.00 0.00 O ATOM 601 CB SER A 41 -8.377 -22.187 4.840 1.00 0.00 C ATOM 602 OG SER A 41 -8.099 -23.367 4.105 1.00 0.00 O ATOM 0 H SER A 41 -8.603 -19.727 5.624 1.00 0.00 H new ATOM 0 HA SER A 41 -6.592 -21.246 4.102 1.00 0.00 H new ATOM 0 HB2 SER A 41 -8.080 -22.324 5.880 1.00 0.00 H new ATOM 0 HB3 SER A 41 -9.450 -21.997 4.837 1.00 0.00 H new ATOM 0 HG SER A 41 -8.580 -24.122 4.504 1.00 0.00 H new ATOM 608 N GLY A 42 -9.515 -20.229 2.908 1.00 0.00 N ATOM 609 CA GLY A 42 -10.189 -19.858 1.678 1.00 0.00 C ATOM 610 C GLY A 42 -10.239 -20.997 0.678 1.00 0.00 C ATOM 611 O GLY A 42 -10.180 -22.172 1.040 1.00 0.00 O ATOM 0 H GLY A 42 -10.090 -20.164 3.748 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -11.204 -19.535 1.907 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -9.677 -19.007 1.229 1.00 0.00 H new ATOM 615 N PRO A 43 -10.351 -20.651 -0.613 1.00 0.00 N ATOM 616 CA PRO A 43 -10.413 -21.639 -1.694 1.00 0.00 C ATOM 617 C PRO A 43 -9.083 -22.356 -1.901 1.00 0.00 C ATOM 618 O PRO A 43 -9.041 -23.578 -2.043 1.00 0.00 O ATOM 619 CB PRO A 43 -10.763 -20.798 -2.924 1.00 0.00 C ATOM 620 CG PRO A 43 -10.264 -19.431 -2.603 1.00 0.00 C ATOM 621 CD PRO A 43 -10.427 -19.270 -1.117 1.00 0.00 C ATOM 0 HA PRO A 43 -11.133 -22.430 -1.482 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -10.287 -21.192 -3.822 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -11.837 -20.794 -3.108 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -9.220 -19.318 -2.896 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -10.831 -18.672 -3.142 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -9.642 -18.644 -0.692 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -11.379 -18.802 -0.866 1.00 0.00 H new ATOM 629 N SER A 44 -7.998 -21.588 -1.914 1.00 0.00 N ATOM 630 CA SER A 44 -6.666 -22.150 -2.107 1.00 0.00 C ATOM 631 C SER A 44 -6.241 -22.968 -0.891 1.00 0.00 C ATOM 632 O SER A 44 -6.742 -22.763 0.215 1.00 0.00 O ATOM 633 CB SER A 44 -5.651 -21.035 -2.366 1.00 0.00 C ATOM 634 OG SER A 44 -5.541 -20.175 -1.245 1.00 0.00 O ATOM 0 H SER A 44 -8.015 -20.575 -1.793 1.00 0.00 H new ATOM 0 HA SER A 44 -6.699 -22.810 -2.974 1.00 0.00 H new ATOM 0 HB2 SER A 44 -4.677 -21.470 -2.591 1.00 0.00 H new ATOM 0 HB3 SER A 44 -5.953 -20.460 -3.241 1.00 0.00 H new ATOM 0 HG SER A 44 -4.885 -19.472 -1.435 1.00 0.00 H new ATOM 640 N SER A 45 -5.313 -23.895 -1.104 1.00 0.00 N ATOM 641 CA SER A 45 -4.822 -24.747 -0.028 1.00 0.00 C ATOM 642 C SER A 45 -3.903 -23.967 0.907 1.00 0.00 C ATOM 643 O SER A 45 -4.012 -24.065 2.128 1.00 0.00 O ATOM 644 CB SER A 45 -4.078 -25.954 -0.603 1.00 0.00 C ATOM 645 OG SER A 45 -2.924 -25.548 -1.319 1.00 0.00 O ATOM 0 H SER A 45 -4.886 -24.075 -2.013 1.00 0.00 H new ATOM 0 HA SER A 45 -5.681 -25.098 0.544 1.00 0.00 H new ATOM 0 HB2 SER A 45 -3.791 -26.627 0.205 1.00 0.00 H new ATOM 0 HB3 SER A 45 -4.741 -26.513 -1.263 1.00 0.00 H new ATOM 0 HG SER A 45 -2.465 -26.337 -1.675 1.00 0.00 H new ATOM 651 N GLY A 46 -2.996 -23.190 0.322 1.00 0.00 N ATOM 652 CA GLY A 46 -2.070 -22.403 1.116 1.00 0.00 C ATOM 653 C GLY A 46 -1.824 -21.028 0.526 1.00 0.00 C ATOM 654 O GLY A 46 -2.172 -20.802 -0.632 1.00 0.00 O ATOM 0 H GLY A 46 -2.886 -23.092 -0.687 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -2.463 -22.296 2.127 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -1.122 -22.935 1.197 1.00 0.00 H new TER 658 GLY A 46 HETATM 659 ZN ZN A 201 -3.548 0.145 6.055 1.00 0.00 ZN