USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 310 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 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 26 SER OG : rot 82:sc= 0.266 USER MOD Set 1.2: A 27 ASN : amide:sc= -0.752 K(o=-0.49,f=-6.2!) 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= -0.0157 USER MOD Single : A 8 HIS : no HD1:sc= -0.545 X(o=-0.55,f=-0.55) USER MOD Single : A 13 HIS : no HD1:sc= -1.1 X(o=-1.1,f=-0.72) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 GLN : amide:sc= 0 K(o=0,f=-1.4) USER MOD Single : A 31 HIS : no HE2:sc= -3.05! C(o=-3.1!,f=-6.6!) USER MOD Single : A 36 THR OG1 : rot -15:sc= 1.17 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=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 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -3.854 25.410 -18.929 1.00 0.00 N ATOM 2 CA GLY A 1 -3.544 25.720 -17.546 1.00 0.00 C ATOM 3 C GLY A 1 -2.055 25.870 -17.306 1.00 0.00 C ATOM 4 O GLY A 1 -1.346 24.880 -17.120 1.00 0.00 O ATOM 0 H1 GLY A 1 -4.884 25.317 -19.042 1.00 0.00 H new ATOM 0 H2 GLY A 1 -3.506 26.174 -19.543 1.00 0.00 H new ATOM 0 H3 GLY A 1 -3.395 24.516 -19.196 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -4.050 26.643 -17.261 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -3.935 24.931 -16.903 1.00 0.00 H new ATOM 8 N SER A 2 -1.578 27.111 -17.311 1.00 0.00 N ATOM 9 CA SER A 2 -0.162 27.386 -17.097 1.00 0.00 C ATOM 10 C SER A 2 0.154 27.482 -15.608 1.00 0.00 C ATOM 11 O SER A 2 0.697 28.483 -15.140 1.00 0.00 O ATOM 12 CB SER A 2 0.238 28.685 -17.800 1.00 0.00 C ATOM 13 OG SER A 2 0.474 28.467 -19.180 1.00 0.00 O ATOM 0 H SER A 2 -2.151 27.941 -17.461 1.00 0.00 H new ATOM 0 HA SER A 2 0.411 26.561 -17.519 1.00 0.00 H new ATOM 0 HB2 SER A 2 -0.551 29.427 -17.676 1.00 0.00 H new ATOM 0 HB3 SER A 2 1.135 29.093 -17.334 1.00 0.00 H new ATOM 0 HG SER A 2 0.726 29.313 -19.606 1.00 0.00 H new ATOM 19 N SER A 3 -0.190 26.433 -14.868 1.00 0.00 N ATOM 20 CA SER A 3 0.053 26.400 -13.430 1.00 0.00 C ATOM 21 C SER A 3 1.396 25.745 -13.121 1.00 0.00 C ATOM 22 O SER A 3 1.479 24.822 -12.312 1.00 0.00 O ATOM 23 CB SER A 3 -1.071 25.643 -12.719 1.00 0.00 C ATOM 24 OG SER A 3 -2.340 26.159 -13.080 1.00 0.00 O ATOM 0 H SER A 3 -0.637 25.595 -15.240 1.00 0.00 H new ATOM 0 HA SER A 3 0.077 27.427 -13.067 1.00 0.00 H new ATOM 0 HB2 SER A 3 -1.019 24.585 -12.974 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.938 25.718 -11.640 1.00 0.00 H new ATOM 0 HG SER A 3 -3.042 25.658 -12.614 1.00 0.00 H new ATOM 30 N GLY A 4 2.448 26.232 -13.774 1.00 0.00 N ATOM 31 CA GLY A 4 3.774 25.683 -13.557 1.00 0.00 C ATOM 32 C GLY A 4 4.273 24.886 -14.745 1.00 0.00 C ATOM 33 O GLY A 4 3.574 24.007 -15.250 1.00 0.00 O ATOM 0 H GLY A 4 2.405 26.996 -14.448 1.00 0.00 H new ATOM 0 HA2 GLY A 4 4.471 26.495 -13.350 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.759 25.043 -12.675 1.00 0.00 H new ATOM 37 N SER A 5 5.486 25.193 -15.195 1.00 0.00 N ATOM 38 CA SER A 5 6.076 24.502 -16.335 1.00 0.00 C ATOM 39 C SER A 5 7.091 23.460 -15.874 1.00 0.00 C ATOM 40 O SER A 5 8.157 23.310 -16.469 1.00 0.00 O ATOM 41 CB SER A 5 6.750 25.506 -17.273 1.00 0.00 C ATOM 42 OG SER A 5 5.828 26.483 -17.721 1.00 0.00 O ATOM 0 H SER A 5 6.079 25.916 -14.787 1.00 0.00 H new ATOM 0 HA SER A 5 5.277 23.992 -16.872 1.00 0.00 H new ATOM 0 HB2 SER A 5 7.578 25.992 -16.756 1.00 0.00 H new ATOM 0 HB3 SER A 5 7.173 24.981 -18.129 1.00 0.00 H new ATOM 0 HG SER A 5 6.283 27.113 -18.317 1.00 0.00 H new ATOM 48 N SER A 6 6.749 22.742 -14.808 1.00 0.00 N ATOM 49 CA SER A 6 7.630 21.716 -14.263 1.00 0.00 C ATOM 50 C SER A 6 7.004 20.332 -14.403 1.00 0.00 C ATOM 51 O SER A 6 7.653 19.388 -14.853 1.00 0.00 O ATOM 52 CB SER A 6 7.934 22.004 -12.792 1.00 0.00 C ATOM 53 OG SER A 6 6.740 22.098 -12.033 1.00 0.00 O ATOM 0 H SER A 6 5.868 22.852 -14.305 1.00 0.00 H new ATOM 0 HA SER A 6 8.561 21.733 -14.829 1.00 0.00 H new ATOM 0 HB2 SER A 6 8.565 21.213 -12.386 1.00 0.00 H new ATOM 0 HB3 SER A 6 8.496 22.934 -12.709 1.00 0.00 H new ATOM 0 HG SER A 6 6.962 22.281 -11.096 1.00 0.00 H new ATOM 59 N GLY A 7 5.738 20.220 -14.015 1.00 0.00 N ATOM 60 CA GLY A 7 5.044 18.948 -14.104 1.00 0.00 C ATOM 61 C GLY A 7 3.937 18.818 -13.077 1.00 0.00 C ATOM 62 O GLY A 7 2.764 19.029 -13.387 1.00 0.00 O ATOM 0 H GLY A 7 5.180 20.987 -13.640 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.623 18.837 -15.103 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.759 18.137 -13.967 1.00 0.00 H new ATOM 66 N HIS A 8 4.309 18.468 -11.850 1.00 0.00 N ATOM 67 CA HIS A 8 3.338 18.308 -10.773 1.00 0.00 C ATOM 68 C HIS A 8 2.124 17.516 -11.249 1.00 0.00 C ATOM 69 O HIS A 8 0.983 17.906 -11.009 1.00 0.00 O ATOM 70 CB HIS A 8 2.896 19.675 -10.250 1.00 0.00 C ATOM 71 CG HIS A 8 2.001 19.597 -9.051 1.00 0.00 C ATOM 72 ND1 HIS A 8 0.770 20.215 -8.990 1.00 0.00 N ATOM 73 CD2 HIS A 8 2.165 18.968 -7.864 1.00 0.00 C ATOM 74 CE1 HIS A 8 0.215 19.970 -7.816 1.00 0.00 C ATOM 75 NE2 HIS A 8 1.041 19.215 -7.114 1.00 0.00 N ATOM 0 H HIS A 8 5.275 18.290 -11.577 1.00 0.00 H new ATOM 0 HA HIS A 8 3.816 17.755 -9.965 1.00 0.00 H new ATOM 0 HB2 HIS A 8 3.780 20.261 -9.996 1.00 0.00 H new ATOM 0 HB3 HIS A 8 2.377 20.209 -11.046 1.00 0.00 H new ATOM 0 HD2 HIS A 8 3.020 18.381 -7.563 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -0.750 20.326 -7.486 1.00 0.00 H new ATOM 0 HE2 HIS A 8 0.872 18.871 -6.169 1.00 0.00 H new ATOM 83 N GLY A 9 2.380 16.400 -11.926 1.00 0.00 N ATOM 84 CA GLY A 9 1.299 15.571 -12.425 1.00 0.00 C ATOM 85 C GLY A 9 0.717 14.670 -11.354 1.00 0.00 C ATOM 86 O GLY A 9 0.453 13.494 -11.600 1.00 0.00 O ATOM 0 H GLY A 9 3.317 16.056 -12.137 1.00 0.00 H new ATOM 0 HA2 GLY A 9 0.511 16.209 -12.826 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.665 14.960 -13.250 1.00 0.00 H new ATOM 90 N GLU A 10 0.518 15.223 -10.162 1.00 0.00 N ATOM 91 CA GLU A 10 -0.035 14.460 -9.049 1.00 0.00 C ATOM 92 C GLU A 10 0.991 13.468 -8.508 1.00 0.00 C ATOM 93 O GLU A 10 0.663 12.318 -8.213 1.00 0.00 O ATOM 94 CB GLU A 10 -1.297 13.716 -9.489 1.00 0.00 C ATOM 95 CG GLU A 10 -2.313 13.529 -8.374 1.00 0.00 C ATOM 96 CD GLU A 10 -3.141 12.270 -8.544 1.00 0.00 C ATOM 97 OE1 GLU A 10 -2.553 11.168 -8.526 1.00 0.00 O ATOM 98 OE2 GLU A 10 -4.374 12.386 -8.695 1.00 0.00 O ATOM 0 H GLU A 10 0.731 16.196 -9.942 1.00 0.00 H new ATOM 0 HA GLU A 10 -0.293 15.160 -8.254 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -1.765 14.263 -10.307 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -1.015 12.738 -9.880 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -1.793 13.491 -7.417 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -2.976 14.394 -8.343 1.00 0.00 H new ATOM 105 N ARG A 11 2.234 13.920 -8.381 1.00 0.00 N ATOM 106 CA ARG A 11 3.308 13.073 -7.878 1.00 0.00 C ATOM 107 C ARG A 11 3.091 12.738 -6.405 1.00 0.00 C ATOM 108 O ARG A 11 3.532 13.470 -5.520 1.00 0.00 O ATOM 109 CB ARG A 11 4.660 13.764 -8.061 1.00 0.00 C ATOM 110 CG ARG A 11 5.031 14.001 -9.516 1.00 0.00 C ATOM 111 CD ARG A 11 4.530 15.350 -10.006 1.00 0.00 C ATOM 112 NE ARG A 11 5.371 15.893 -11.070 1.00 0.00 N ATOM 113 CZ ARG A 11 5.469 15.350 -12.278 1.00 0.00 C ATOM 114 NH1 ARG A 11 4.783 14.255 -12.574 1.00 0.00 N ATOM 115 NH2 ARG A 11 6.256 15.903 -13.193 1.00 0.00 N ATOM 0 H ARG A 11 2.522 14.869 -8.620 1.00 0.00 H new ATOM 0 HA ARG A 11 3.302 12.145 -8.449 1.00 0.00 H new ATOM 0 HB2 ARG A 11 4.643 14.721 -7.539 1.00 0.00 H new ATOM 0 HB3 ARG A 11 5.435 13.158 -7.591 1.00 0.00 H new ATOM 0 HG2 ARG A 11 6.114 13.951 -9.629 1.00 0.00 H new ATOM 0 HG3 ARG A 11 4.609 13.209 -10.134 1.00 0.00 H new ATOM 0 HD2 ARG A 11 3.508 15.247 -10.369 1.00 0.00 H new ATOM 0 HD3 ARG A 11 4.503 16.051 -9.172 1.00 0.00 H new ATOM 0 HE ARG A 11 5.912 16.735 -10.874 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.178 13.827 -11.873 1.00 0.00 H new ATOM 0 HH12 ARG A 11 4.860 13.840 -13.503 1.00 0.00 H new ATOM 0 HH21 ARG A 11 6.786 16.745 -12.968 1.00 0.00 H new ATOM 0 HH22 ARG A 11 6.331 15.486 -14.121 1.00 0.00 H new ATOM 129 N GLY A 12 2.408 11.626 -6.150 1.00 0.00 N ATOM 130 CA GLY A 12 2.144 11.214 -4.784 1.00 0.00 C ATOM 131 C GLY A 12 1.594 9.804 -4.700 1.00 0.00 C ATOM 132 O GLY A 12 1.892 8.962 -5.547 1.00 0.00 O ATOM 0 H GLY A 12 2.033 11.003 -6.865 1.00 0.00 H new ATOM 0 HA2 GLY A 12 3.065 11.277 -4.204 1.00 0.00 H new ATOM 0 HA3 GLY A 12 1.434 11.905 -4.330 1.00 0.00 H new ATOM 136 N HIS A 13 0.788 9.546 -3.674 1.00 0.00 N ATOM 137 CA HIS A 13 0.195 8.227 -3.482 1.00 0.00 C ATOM 138 C HIS A 13 -1.160 8.337 -2.789 1.00 0.00 C ATOM 139 O HIS A 13 -1.240 8.689 -1.612 1.00 0.00 O ATOM 140 CB HIS A 13 1.130 7.339 -2.660 1.00 0.00 C ATOM 141 CG HIS A 13 2.458 7.103 -3.311 1.00 0.00 C ATOM 142 ND1 HIS A 13 2.714 6.024 -4.130 1.00 0.00 N ATOM 143 CD2 HIS A 13 3.608 7.817 -3.262 1.00 0.00 C ATOM 144 CE1 HIS A 13 3.963 6.082 -4.555 1.00 0.00 C ATOM 145 NE2 HIS A 13 4.528 7.161 -4.043 1.00 0.00 N ATOM 0 H HIS A 13 0.531 10.232 -2.964 1.00 0.00 H new ATOM 0 HA HIS A 13 0.047 7.776 -4.463 1.00 0.00 H new ATOM 0 HB2 HIS A 13 1.289 7.798 -1.684 1.00 0.00 H new ATOM 0 HB3 HIS A 13 0.645 6.379 -2.485 1.00 0.00 H new ATOM 0 HD2 HIS A 13 3.771 8.732 -2.711 1.00 0.00 H new ATOM 0 HE1 HIS A 13 4.441 5.369 -5.210 1.00 0.00 H new ATOM 0 HE2 HIS A 13 5.491 7.458 -4.202 1.00 0.00 H new ATOM 153 N ARG A 14 -2.222 8.033 -3.528 1.00 0.00 N ATOM 154 CA ARG A 14 -3.574 8.100 -2.986 1.00 0.00 C ATOM 155 C ARG A 14 -3.986 6.759 -2.386 1.00 0.00 C ATOM 156 O ARG A 14 -3.697 5.701 -2.946 1.00 0.00 O ATOM 157 CB ARG A 14 -4.565 8.508 -4.077 1.00 0.00 C ATOM 158 CG ARG A 14 -5.996 8.640 -3.582 1.00 0.00 C ATOM 159 CD ARG A 14 -6.992 8.559 -4.729 1.00 0.00 C ATOM 160 NE ARG A 14 -6.952 9.750 -5.573 1.00 0.00 N ATOM 161 CZ ARG A 14 -7.703 9.908 -6.658 1.00 0.00 C ATOM 162 NH1 ARG A 14 -8.548 8.955 -7.027 1.00 0.00 N ATOM 163 NH2 ARG A 14 -7.610 11.020 -7.375 1.00 0.00 N ATOM 0 H ARG A 14 -2.172 7.738 -4.503 1.00 0.00 H new ATOM 0 HA ARG A 14 -3.584 8.851 -2.196 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -4.249 9.459 -4.506 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -4.534 7.770 -4.879 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -6.206 7.851 -2.860 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -6.116 9.590 -3.061 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -6.777 7.678 -5.334 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -7.998 8.432 -4.328 1.00 0.00 H new ATOM 0 HE ARG A 14 -6.313 10.502 -5.316 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -8.622 8.099 -6.478 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -9.124 9.078 -7.860 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -6.961 11.755 -7.094 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -8.187 11.140 -8.208 1.00 0.00 H new ATOM 177 N CYS A 15 -4.661 6.810 -1.243 1.00 0.00 N ATOM 178 CA CYS A 15 -5.112 5.601 -0.565 1.00 0.00 C ATOM 179 C CYS A 15 -6.448 5.126 -1.130 1.00 0.00 C ATOM 180 O CYS A 15 -7.219 5.916 -1.675 1.00 0.00 O ATOM 181 CB CYS A 15 -5.243 5.851 0.938 1.00 0.00 C ATOM 182 SG CYS A 15 -5.900 4.434 1.875 1.00 0.00 S ATOM 0 H CYS A 15 -4.908 7.677 -0.766 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.368 4.823 -0.733 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.264 6.114 1.338 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -5.894 6.711 1.097 1.00 0.00 H new ATOM 187 N SER A 16 -6.715 3.831 -0.996 1.00 0.00 N ATOM 188 CA SER A 16 -7.955 3.250 -1.497 1.00 0.00 C ATOM 189 C SER A 16 -8.905 2.926 -0.348 1.00 0.00 C ATOM 190 O SER A 16 -10.125 2.980 -0.503 1.00 0.00 O ATOM 191 CB SER A 16 -7.661 1.984 -2.303 1.00 0.00 C ATOM 192 OG SER A 16 -7.226 2.303 -3.613 1.00 0.00 O ATOM 0 H SER A 16 -6.089 3.164 -0.545 1.00 0.00 H new ATOM 0 HA SER A 16 -8.434 3.982 -2.147 1.00 0.00 H new ATOM 0 HB2 SER A 16 -6.896 1.396 -1.796 1.00 0.00 H new ATOM 0 HB3 SER A 16 -8.557 1.366 -2.355 1.00 0.00 H new ATOM 0 HG SER A 16 -7.043 1.477 -4.107 1.00 0.00 H new ATOM 198 N ASP A 17 -8.337 2.589 0.804 1.00 0.00 N ATOM 199 CA ASP A 17 -9.131 2.257 1.981 1.00 0.00 C ATOM 200 C ASP A 17 -10.037 3.420 2.371 1.00 0.00 C ATOM 201 O ASP A 17 -11.236 3.242 2.588 1.00 0.00 O ATOM 202 CB ASP A 17 -8.219 1.890 3.152 1.00 0.00 C ATOM 203 CG ASP A 17 -7.413 0.633 2.887 1.00 0.00 C ATOM 204 OD1 ASP A 17 -6.774 0.554 1.817 1.00 0.00 O ATOM 205 OD2 ASP A 17 -7.423 -0.271 3.748 1.00 0.00 O ATOM 0 H ASP A 17 -7.329 2.538 0.948 1.00 0.00 H new ATOM 0 HA ASP A 17 -9.757 1.399 1.736 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -7.539 2.718 3.353 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -8.823 1.749 4.048 1.00 0.00 H new ATOM 210 N CYS A 18 -9.456 4.612 2.460 1.00 0.00 N ATOM 211 CA CYS A 18 -10.209 5.806 2.825 1.00 0.00 C ATOM 212 C CYS A 18 -10.349 6.747 1.632 1.00 0.00 C ATOM 213 O CYS A 18 -11.427 7.279 1.371 1.00 0.00 O ATOM 214 CB CYS A 18 -9.524 6.532 3.985 1.00 0.00 C ATOM 215 SG CYS A 18 -7.757 6.875 3.706 1.00 0.00 S ATOM 0 H CYS A 18 -8.465 4.777 2.284 1.00 0.00 H new ATOM 0 HA CYS A 18 -11.206 5.495 3.138 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -10.042 7.474 4.167 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -9.628 5.931 4.888 1.00 0.00 H new ATOM 220 N GLY A 19 -9.250 6.947 0.912 1.00 0.00 N ATOM 221 CA GLY A 19 -9.270 7.824 -0.245 1.00 0.00 C ATOM 222 C GLY A 19 -8.499 9.108 -0.012 1.00 0.00 C ATOM 223 O GLY A 19 -8.892 10.173 -0.490 1.00 0.00 O ATOM 0 H GLY A 19 -8.346 6.518 1.109 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.847 7.300 -1.102 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -10.303 8.065 -0.497 1.00 0.00 H new ATOM 227 N LYS A 20 -7.398 9.010 0.725 1.00 0.00 N ATOM 228 CA LYS A 20 -6.569 10.172 1.021 1.00 0.00 C ATOM 229 C LYS A 20 -5.466 10.333 -0.020 1.00 0.00 C ATOM 230 O LYS A 20 -5.387 9.565 -0.980 1.00 0.00 O ATOM 231 CB LYS A 20 -5.953 10.043 2.416 1.00 0.00 C ATOM 232 CG LYS A 20 -6.803 10.656 3.515 1.00 0.00 C ATOM 233 CD LYS A 20 -6.238 10.351 4.892 1.00 0.00 C ATOM 234 CE LYS A 20 -6.552 11.462 5.882 1.00 0.00 C ATOM 235 NZ LYS A 20 -6.627 10.955 7.280 1.00 0.00 N ATOM 0 H LYS A 20 -7.059 8.137 1.129 1.00 0.00 H new ATOM 0 HA LYS A 20 -7.204 11.057 0.991 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -5.794 8.988 2.637 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.973 10.521 2.417 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -6.858 11.735 3.374 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -7.821 10.273 3.445 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.651 9.410 5.256 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -5.158 10.219 4.822 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.785 12.234 5.816 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -7.499 11.930 5.614 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.843 11.743 7.924 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -7.376 10.236 7.349 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -5.715 10.531 7.545 1.00 0.00 H new ATOM 249 N PHE A 21 -4.614 11.334 0.176 1.00 0.00 N ATOM 250 CA PHE A 21 -3.515 11.595 -0.746 1.00 0.00 C ATOM 251 C PHE A 21 -2.236 11.932 0.014 1.00 0.00 C ATOM 252 O PHE A 21 -2.281 12.455 1.128 1.00 0.00 O ATOM 253 CB PHE A 21 -3.876 12.741 -1.693 1.00 0.00 C ATOM 254 CG PHE A 21 -2.897 12.921 -2.817 1.00 0.00 C ATOM 255 CD1 PHE A 21 -2.954 12.109 -3.939 1.00 0.00 C ATOM 256 CD2 PHE A 21 -1.920 13.902 -2.753 1.00 0.00 C ATOM 257 CE1 PHE A 21 -2.055 12.272 -4.976 1.00 0.00 C ATOM 258 CE2 PHE A 21 -1.019 14.069 -3.787 1.00 0.00 C ATOM 259 CZ PHE A 21 -1.086 13.253 -4.900 1.00 0.00 C ATOM 0 H PHE A 21 -4.664 11.978 0.965 1.00 0.00 H new ATOM 0 HA PHE A 21 -3.342 10.691 -1.330 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -4.866 12.559 -2.110 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -3.936 13.668 -1.122 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -3.710 11.340 -4.004 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.862 14.543 -1.886 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -2.110 11.633 -5.845 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -0.262 14.837 -3.725 1.00 0.00 H new ATOM 0 HZ PHE A 21 -0.382 13.382 -5.709 1.00 0.00 H new ATOM 269 N PHE A 22 -1.095 11.627 -0.595 1.00 0.00 N ATOM 270 CA PHE A 22 0.198 11.896 0.024 1.00 0.00 C ATOM 271 C PHE A 22 1.234 12.284 -1.027 1.00 0.00 C ATOM 272 O PHE A 22 0.955 12.268 -2.227 1.00 0.00 O ATOM 273 CB PHE A 22 0.679 10.670 0.802 1.00 0.00 C ATOM 274 CG PHE A 22 -0.282 10.220 1.866 1.00 0.00 C ATOM 275 CD1 PHE A 22 -1.530 9.724 1.525 1.00 0.00 C ATOM 276 CD2 PHE A 22 0.063 10.293 3.205 1.00 0.00 C ATOM 277 CE1 PHE A 22 -2.416 9.310 2.501 1.00 0.00 C ATOM 278 CE2 PHE A 22 -0.819 9.880 4.186 1.00 0.00 C ATOM 279 CZ PHE A 22 -2.060 9.387 3.833 1.00 0.00 C ATOM 0 H PHE A 22 -1.039 11.193 -1.517 1.00 0.00 H new ATOM 0 HA PHE A 22 0.076 12.731 0.714 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.846 9.849 0.104 1.00 0.00 H new ATOM 0 HB3 PHE A 22 1.640 10.897 1.264 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.813 9.660 0.485 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.032 10.677 3.486 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.386 8.926 2.222 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.538 9.943 5.227 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.751 9.062 4.597 1.00 0.00 H new ATOM 289 N LEU A 23 2.432 12.632 -0.569 1.00 0.00 N ATOM 290 CA LEU A 23 3.511 13.024 -1.468 1.00 0.00 C ATOM 291 C LEU A 23 4.770 12.206 -1.198 1.00 0.00 C ATOM 292 O LEU A 23 5.528 11.895 -2.116 1.00 0.00 O ATOM 293 CB LEU A 23 3.814 14.515 -1.312 1.00 0.00 C ATOM 294 CG LEU A 23 2.805 15.475 -1.942 1.00 0.00 C ATOM 295 CD1 LEU A 23 2.801 15.327 -3.456 1.00 0.00 C ATOM 296 CD2 LEU A 23 1.413 15.232 -1.378 1.00 0.00 C ATOM 0 H LEU A 23 2.680 12.650 0.420 1.00 0.00 H new ATOM 0 HA LEU A 23 3.187 12.830 -2.491 1.00 0.00 H new ATOM 0 HB2 LEU A 23 3.885 14.741 -0.248 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.794 14.713 -1.746 1.00 0.00 H new ATOM 0 HG LEU A 23 3.102 16.495 -1.697 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.077 16.018 -3.887 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.794 15.552 -3.846 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.530 14.305 -3.721 1.00 0.00 H new ATOM 0 HD21 LEU A 23 0.708 15.924 -1.838 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.107 14.208 -1.592 1.00 0.00 H new ATOM 0 HD23 LEU A 23 1.425 15.389 -0.299 1.00 0.00 H new ATOM 308 N GLN A 24 4.984 11.861 0.068 1.00 0.00 N ATOM 309 CA GLN A 24 6.150 11.078 0.458 1.00 0.00 C ATOM 310 C GLN A 24 5.778 9.614 0.668 1.00 0.00 C ATOM 311 O GLN A 24 5.046 9.277 1.598 1.00 0.00 O ATOM 312 CB GLN A 24 6.769 11.647 1.736 1.00 0.00 C ATOM 313 CG GLN A 24 7.122 13.122 1.636 1.00 0.00 C ATOM 314 CD GLN A 24 8.435 13.361 0.916 1.00 0.00 C ATOM 315 OE1 GLN A 24 8.461 13.566 -0.298 1.00 0.00 O ATOM 316 NE2 GLN A 24 9.533 13.334 1.661 1.00 0.00 N ATOM 0 H GLN A 24 4.366 12.111 0.840 1.00 0.00 H new ATOM 0 HA GLN A 24 6.881 11.136 -0.349 1.00 0.00 H new ATOM 0 HB2 GLN A 24 6.073 11.504 2.562 1.00 0.00 H new ATOM 0 HB3 GLN A 24 7.669 11.082 1.977 1.00 0.00 H new ATOM 0 HG2 GLN A 24 6.324 13.648 1.112 1.00 0.00 H new ATOM 0 HG3 GLN A 24 7.179 13.547 2.638 1.00 0.00 H new ATOM 0 HE21 GLN A 24 9.465 13.161 2.664 1.00 0.00 H new ATOM 0 HE22 GLN A 24 10.445 13.487 1.231 1.00 0.00 H new ATOM 325 N ALA A 25 6.286 8.748 -0.203 1.00 0.00 N ATOM 326 CA ALA A 25 6.008 7.320 -0.112 1.00 0.00 C ATOM 327 C ALA A 25 5.879 6.878 1.342 1.00 0.00 C ATOM 328 O ALA A 25 4.811 6.448 1.778 1.00 0.00 O ATOM 329 CB ALA A 25 7.099 6.524 -0.813 1.00 0.00 C ATOM 0 H ALA A 25 6.892 9.011 -0.980 1.00 0.00 H new ATOM 0 HA ALA A 25 5.057 7.127 -0.609 1.00 0.00 H new ATOM 0 HB1 ALA A 25 6.878 5.459 -0.737 1.00 0.00 H new ATOM 0 HB2 ALA A 25 7.141 6.812 -1.863 1.00 0.00 H new ATOM 0 HB3 ALA A 25 8.060 6.730 -0.341 1.00 0.00 H new ATOM 335 N SER A 26 6.974 6.985 2.088 1.00 0.00 N ATOM 336 CA SER A 26 6.984 6.592 3.492 1.00 0.00 C ATOM 337 C SER A 26 5.691 7.013 4.183 1.00 0.00 C ATOM 338 O SER A 26 4.965 6.180 4.725 1.00 0.00 O ATOM 339 CB SER A 26 8.185 7.213 4.209 1.00 0.00 C ATOM 340 OG SER A 26 8.262 8.606 3.962 1.00 0.00 O ATOM 0 H SER A 26 7.866 7.341 1.743 1.00 0.00 H new ATOM 0 HA SER A 26 7.064 5.506 3.539 1.00 0.00 H new ATOM 0 HB2 SER A 26 8.104 7.035 5.281 1.00 0.00 H new ATOM 0 HB3 SER A 26 9.103 6.730 3.873 1.00 0.00 H new ATOM 0 HG SER A 26 7.647 9.079 4.561 1.00 0.00 H new ATOM 346 N ASN A 27 5.411 8.312 4.161 1.00 0.00 N ATOM 347 CA ASN A 27 4.206 8.845 4.786 1.00 0.00 C ATOM 348 C ASN A 27 2.962 8.133 4.264 1.00 0.00 C ATOM 349 O ASN A 27 1.982 7.960 4.989 1.00 0.00 O ATOM 350 CB ASN A 27 4.094 10.348 4.525 1.00 0.00 C ATOM 351 CG ASN A 27 5.327 11.107 4.975 1.00 0.00 C ATOM 352 OD1 ASN A 27 6.412 10.536 5.093 1.00 0.00 O ATOM 353 ND2 ASN A 27 5.166 12.401 5.228 1.00 0.00 N ATOM 0 H ASN A 27 6.002 9.015 3.717 1.00 0.00 H new ATOM 0 HA ASN A 27 4.277 8.673 5.860 1.00 0.00 H new ATOM 0 HB2 ASN A 27 3.935 10.518 3.460 1.00 0.00 H new ATOM 0 HB3 ASN A 27 3.220 10.740 5.045 1.00 0.00 H new ATOM 0 HD21 ASN A 27 5.960 12.964 5.534 1.00 0.00 H new ATOM 0 HD22 ASN A 27 4.248 12.832 5.117 1.00 0.00 H new ATOM 360 N PHE A 28 3.009 7.720 3.001 1.00 0.00 N ATOM 361 CA PHE A 28 1.885 7.026 2.382 1.00 0.00 C ATOM 362 C PHE A 28 1.818 5.575 2.848 1.00 0.00 C ATOM 363 O PHE A 28 0.739 4.988 2.929 1.00 0.00 O ATOM 364 CB PHE A 28 2.005 7.079 0.857 1.00 0.00 C ATOM 365 CG PHE A 28 1.077 6.132 0.151 1.00 0.00 C ATOM 366 CD1 PHE A 28 -0.218 6.513 -0.160 1.00 0.00 C ATOM 367 CD2 PHE A 28 1.501 4.861 -0.203 1.00 0.00 C ATOM 368 CE1 PHE A 28 -1.074 5.644 -0.810 1.00 0.00 C ATOM 369 CE2 PHE A 28 0.649 3.987 -0.853 1.00 0.00 C ATOM 370 CZ PHE A 28 -0.639 4.380 -1.158 1.00 0.00 C ATOM 0 H PHE A 28 3.812 7.854 2.387 1.00 0.00 H new ATOM 0 HA PHE A 28 0.967 7.529 2.686 1.00 0.00 H new ATOM 0 HB2 PHE A 28 1.801 8.095 0.519 1.00 0.00 H new ATOM 0 HB3 PHE A 28 3.032 6.849 0.573 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -0.563 7.501 0.109 1.00 0.00 H new ATOM 0 HD2 PHE A 28 2.508 4.550 0.031 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -2.082 5.953 -1.046 1.00 0.00 H new ATOM 0 HE2 PHE A 28 0.991 2.998 -1.122 1.00 0.00 H new ATOM 0 HZ PHE A 28 -1.305 3.700 -1.668 1.00 0.00 H new ATOM 380 N ILE A 29 2.978 5.004 3.154 1.00 0.00 N ATOM 381 CA ILE A 29 3.051 3.622 3.612 1.00 0.00 C ATOM 382 C ILE A 29 2.569 3.495 5.053 1.00 0.00 C ATOM 383 O ILE A 29 1.741 2.641 5.367 1.00 0.00 O ATOM 384 CB ILE A 29 4.486 3.071 3.513 1.00 0.00 C ATOM 385 CG1 ILE A 29 5.014 3.219 2.084 1.00 0.00 C ATOM 386 CG2 ILE A 29 4.525 1.614 3.950 1.00 0.00 C ATOM 387 CD1 ILE A 29 6.478 2.864 1.941 1.00 0.00 C ATOM 0 H ILE A 29 3.880 5.477 3.093 1.00 0.00 H new ATOM 0 HA ILE A 29 2.401 3.039 2.960 1.00 0.00 H new ATOM 0 HB ILE A 29 5.128 3.647 4.179 1.00 0.00 H new ATOM 0 HG12 ILE A 29 4.428 2.583 1.421 1.00 0.00 H new ATOM 0 HG13 ILE A 29 4.864 4.247 1.754 1.00 0.00 H new ATOM 0 HG21 ILE A 29 5.546 1.239 3.875 1.00 0.00 H new ATOM 0 HG22 ILE A 29 4.185 1.535 4.982 1.00 0.00 H new ATOM 0 HG23 ILE A 29 3.873 1.024 3.306 1.00 0.00 H new ATOM 0 HD11 ILE A 29 6.784 2.992 0.903 1.00 0.00 H new ATOM 0 HD12 ILE A 29 7.075 3.517 2.578 1.00 0.00 H new ATOM 0 HD13 ILE A 29 6.632 1.827 2.239 1.00 0.00 H new ATOM 399 N GLN A 30 3.092 4.353 5.924 1.00 0.00 N ATOM 400 CA GLN A 30 2.713 4.337 7.332 1.00 0.00 C ATOM 401 C GLN A 30 1.238 4.686 7.503 1.00 0.00 C ATOM 402 O GLN A 30 0.704 4.643 8.612 1.00 0.00 O ATOM 403 CB GLN A 30 3.578 5.318 8.126 1.00 0.00 C ATOM 404 CG GLN A 30 5.048 5.281 7.741 1.00 0.00 C ATOM 405 CD GLN A 30 5.960 5.684 8.883 1.00 0.00 C ATOM 406 OE1 GLN A 30 6.116 4.947 9.858 1.00 0.00 O ATOM 407 NE2 GLN A 30 6.568 6.859 8.770 1.00 0.00 N ATOM 0 H GLN A 30 3.778 5.067 5.680 1.00 0.00 H new ATOM 0 HA GLN A 30 2.875 3.329 7.715 1.00 0.00 H new ATOM 0 HB2 GLN A 30 3.197 6.328 7.977 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.483 5.095 9.189 1.00 0.00 H new ATOM 0 HG2 GLN A 30 5.308 4.275 7.411 1.00 0.00 H new ATOM 0 HG3 GLN A 30 5.215 5.948 6.895 1.00 0.00 H new ATOM 0 HE21 GLN A 30 6.410 7.438 7.945 1.00 0.00 H new ATOM 0 HE22 GLN A 30 7.193 7.183 9.508 1.00 0.00 H new ATOM 416 N HIS A 31 0.586 5.034 6.399 1.00 0.00 N ATOM 417 CA HIS A 31 -0.828 5.391 6.427 1.00 0.00 C ATOM 418 C HIS A 31 -1.698 4.195 6.052 1.00 0.00 C ATOM 419 O HIS A 31 -2.794 4.022 6.585 1.00 0.00 O ATOM 420 CB HIS A 31 -1.101 6.554 5.473 1.00 0.00 C ATOM 421 CG HIS A 31 -2.531 6.651 5.039 1.00 0.00 C ATOM 422 ND1 HIS A 31 -3.509 7.257 5.799 1.00 0.00 N ATOM 423 CD2 HIS A 31 -3.147 6.214 3.915 1.00 0.00 C ATOM 424 CE1 HIS A 31 -4.664 7.188 5.162 1.00 0.00 C ATOM 425 NE2 HIS A 31 -4.472 6.560 4.016 1.00 0.00 N ATOM 0 H HIS A 31 1.014 5.077 5.474 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.080 5.697 7.442 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.814 7.486 5.959 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.469 6.446 4.591 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -3.363 7.691 6.711 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.683 5.691 3.092 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -5.606 7.579 5.518 1.00 0.00 H new ATOM 433 N ARG A 32 -1.203 3.375 5.131 1.00 0.00 N ATOM 434 CA ARG A 32 -1.937 2.197 4.684 1.00 0.00 C ATOM 435 C ARG A 32 -1.982 1.136 5.779 1.00 0.00 C ATOM 436 O ARG A 32 -2.686 0.134 5.658 1.00 0.00 O ATOM 437 CB ARG A 32 -1.292 1.617 3.424 1.00 0.00 C ATOM 438 CG ARG A 32 -1.136 2.627 2.299 1.00 0.00 C ATOM 439 CD ARG A 32 -2.341 2.617 1.371 1.00 0.00 C ATOM 440 NE ARG A 32 -2.439 1.372 0.614 1.00 0.00 N ATOM 441 CZ ARG A 32 -3.311 1.176 -0.369 1.00 0.00 C ATOM 442 NH1 ARG A 32 -4.156 2.139 -0.712 1.00 0.00 N ATOM 443 NH2 ARG A 32 -3.339 0.015 -1.011 1.00 0.00 N ATOM 0 H ARG A 32 -0.297 3.504 4.680 1.00 0.00 H new ATOM 0 HA ARG A 32 -2.958 2.501 4.455 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -0.311 1.216 3.680 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -1.895 0.781 3.069 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -1.007 3.624 2.719 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.234 2.402 1.729 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -3.250 2.758 1.956 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -2.273 3.457 0.680 1.00 0.00 H new ATOM 0 HE ARG A 32 -1.803 0.611 0.853 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -4.137 3.033 -0.221 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -4.824 1.986 -1.467 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -2.691 -0.728 -0.750 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -4.009 -0.135 -1.766 1.00 0.00 H new ATOM 457 N ARG A 33 -1.226 1.364 6.848 1.00 0.00 N ATOM 458 CA ARG A 33 -1.179 0.428 7.965 1.00 0.00 C ATOM 459 C ARG A 33 -2.410 0.578 8.853 1.00 0.00 C ATOM 460 O ARG A 33 -2.996 -0.413 9.291 1.00 0.00 O ATOM 461 CB ARG A 33 0.090 0.649 8.791 1.00 0.00 C ATOM 462 CG ARG A 33 1.122 1.525 8.099 1.00 0.00 C ATOM 463 CD ARG A 33 2.538 1.132 8.490 1.00 0.00 C ATOM 464 NE ARG A 33 2.990 1.836 9.688 1.00 0.00 N ATOM 465 CZ ARG A 33 4.266 1.938 10.042 1.00 0.00 C ATOM 466 NH1 ARG A 33 5.211 1.385 9.295 1.00 0.00 N ATOM 467 NH2 ARG A 33 4.599 2.595 11.146 1.00 0.00 N ATOM 0 H ARG A 33 -0.638 2.189 6.964 1.00 0.00 H new ATOM 0 HA ARG A 33 -1.168 -0.583 7.558 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.181 1.105 9.743 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.539 -0.318 9.017 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.005 1.442 7.018 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.948 2.569 8.359 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.581 0.057 8.663 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.216 1.349 7.664 1.00 0.00 H new ATOM 0 HE ARG A 33 2.287 2.273 10.285 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.959 0.879 8.446 1.00 0.00 H new ATOM 0 HH12 ARG A 33 6.190 1.465 9.569 1.00 0.00 H new ATOM 0 HH21 ARG A 33 3.875 3.022 11.723 1.00 0.00 H new ATOM 0 HH22 ARG A 33 5.579 2.673 11.417 1.00 0.00 H new ATOM 481 N ILE A 34 -2.796 1.822 9.116 1.00 0.00 N ATOM 482 CA ILE A 34 -3.957 2.101 9.951 1.00 0.00 C ATOM 483 C ILE A 34 -5.122 1.182 9.598 1.00 0.00 C ATOM 484 O ILE A 34 -5.841 0.709 10.478 1.00 0.00 O ATOM 485 CB ILE A 34 -4.413 3.566 9.810 1.00 0.00 C ATOM 486 CG1 ILE A 34 -5.324 3.724 8.592 1.00 0.00 C ATOM 487 CG2 ILE A 34 -3.207 4.487 9.700 1.00 0.00 C ATOM 488 CD1 ILE A 34 -5.850 5.131 8.409 1.00 0.00 C ATOM 0 H ILE A 34 -2.321 2.653 8.763 1.00 0.00 H new ATOM 0 HA ILE A 34 -3.654 1.920 10.982 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.978 3.843 10.700 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.775 3.431 7.697 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -6.167 3.039 8.687 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.545 5.519 9.601 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -2.593 4.391 10.595 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -2.618 4.212 8.825 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -6.489 5.169 7.526 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -6.427 5.421 9.287 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -5.014 5.818 8.281 1.00 0.00 H new ATOM 500 N HIS A 35 -5.301 0.932 8.305 1.00 0.00 N ATOM 501 CA HIS A 35 -6.377 0.067 7.836 1.00 0.00 C ATOM 502 C HIS A 35 -6.070 -1.396 8.141 1.00 0.00 C ATOM 503 O HIS A 35 -6.979 -2.209 8.319 1.00 0.00 O ATOM 504 CB HIS A 35 -6.590 0.252 6.333 1.00 0.00 C ATOM 505 CG HIS A 35 -6.676 1.687 5.913 1.00 0.00 C ATOM 506 ND1 HIS A 35 -7.730 2.509 6.254 1.00 0.00 N ATOM 507 CD2 HIS A 35 -5.832 2.447 5.177 1.00 0.00 C ATOM 508 CE1 HIS A 35 -7.530 3.711 5.744 1.00 0.00 C ATOM 509 NE2 HIS A 35 -6.385 3.700 5.086 1.00 0.00 N ATOM 0 H HIS A 35 -4.715 1.316 7.564 1.00 0.00 H new ATOM 0 HA HIS A 35 -7.290 0.346 8.362 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -5.771 -0.227 5.797 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -7.506 -0.260 6.038 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -8.537 2.232 6.812 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -4.897 2.127 4.742 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -8.191 4.559 5.848 1.00 0.00 H new ATOM 517 N THR A 36 -4.784 -1.727 8.200 1.00 0.00 N ATOM 518 CA THR A 36 -4.357 -3.091 8.482 1.00 0.00 C ATOM 519 C THR A 36 -4.658 -3.474 9.927 1.00 0.00 C ATOM 520 O THR A 36 -4.002 -3.001 10.854 1.00 0.00 O ATOM 521 CB THR A 36 -2.851 -3.275 8.217 1.00 0.00 C ATOM 522 OG1 THR A 36 -2.091 -2.669 9.268 1.00 0.00 O ATOM 523 CG2 THR A 36 -2.458 -2.663 6.882 1.00 0.00 C ATOM 0 H THR A 36 -4.019 -1.068 8.056 1.00 0.00 H new ATOM 0 HA THR A 36 -4.918 -3.742 7.812 1.00 0.00 H new ATOM 0 HB THR A 36 -2.638 -4.344 8.185 1.00 0.00 H new ATOM 0 HG1 THR A 36 -2.671 -2.077 9.792 1.00 0.00 H new ATOM 0 HG21 THR A 36 -1.390 -2.805 6.717 1.00 0.00 H new ATOM 0 HG22 THR A 36 -3.017 -3.147 6.081 1.00 0.00 H new ATOM 0 HG23 THR A 36 -2.685 -1.597 6.890 1.00 0.00 H new ATOM 531 N GLY A 37 -5.654 -4.335 10.111 1.00 0.00 N ATOM 532 CA GLY A 37 -6.024 -4.767 11.446 1.00 0.00 C ATOM 533 C GLY A 37 -7.230 -5.686 11.446 1.00 0.00 C ATOM 534 O GLY A 37 -7.088 -6.905 11.362 1.00 0.00 O ATOM 0 H GLY A 37 -6.211 -4.741 9.359 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -5.180 -5.281 11.905 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -6.237 -3.893 12.061 1.00 0.00 H new ATOM 538 N GLU A 38 -8.419 -5.099 11.540 1.00 0.00 N ATOM 539 CA GLU A 38 -9.654 -5.875 11.552 1.00 0.00 C ATOM 540 C GLU A 38 -10.849 -5.000 11.187 1.00 0.00 C ATOM 541 O GLU A 38 -10.903 -3.823 11.541 1.00 0.00 O ATOM 542 CB GLU A 38 -9.872 -6.506 12.929 1.00 0.00 C ATOM 543 CG GLU A 38 -11.147 -7.327 13.028 1.00 0.00 C ATOM 544 CD GLU A 38 -11.355 -7.918 14.408 1.00 0.00 C ATOM 545 OE1 GLU A 38 -10.592 -8.832 14.784 1.00 0.00 O ATOM 546 OE2 GLU A 38 -12.282 -7.466 15.113 1.00 0.00 O ATOM 0 H GLU A 38 -8.553 -4.090 11.609 1.00 0.00 H new ATOM 0 HA GLU A 38 -9.564 -6.666 10.808 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -9.020 -7.143 13.166 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -9.899 -5.717 13.681 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -12.000 -6.698 12.774 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -11.114 -8.132 12.293 1.00 0.00 H new ATOM 553 N LYS A 39 -11.807 -5.585 10.475 1.00 0.00 N ATOM 554 CA LYS A 39 -13.003 -4.862 10.060 1.00 0.00 C ATOM 555 C LYS A 39 -14.256 -5.695 10.309 1.00 0.00 C ATOM 556 O LYS A 39 -14.360 -6.846 9.886 1.00 0.00 O ATOM 557 CB LYS A 39 -12.911 -4.490 8.578 1.00 0.00 C ATOM 558 CG LYS A 39 -12.425 -5.626 7.695 1.00 0.00 C ATOM 559 CD LYS A 39 -12.360 -5.209 6.235 1.00 0.00 C ATOM 560 CE LYS A 39 -13.745 -5.160 5.608 1.00 0.00 C ATOM 561 NZ LYS A 39 -13.730 -4.479 4.284 1.00 0.00 N ATOM 0 H LYS A 39 -11.778 -6.559 10.173 1.00 0.00 H new ATOM 0 HA LYS A 39 -13.070 -3.950 10.654 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -13.892 -4.166 8.232 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -12.237 -3.640 8.466 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -11.438 -5.949 8.026 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -13.092 -6.481 7.801 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -11.889 -4.229 6.156 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -11.734 -5.910 5.683 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -14.127 -6.174 5.491 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -14.429 -4.638 6.277 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -14.692 -4.466 3.889 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -13.390 -3.503 4.399 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -13.097 -4.992 3.637 1.00 0.00 H new ATOM 575 N PRO A 40 -15.232 -5.101 11.012 1.00 0.00 N ATOM 576 CA PRO A 40 -16.497 -5.769 11.331 1.00 0.00 C ATOM 577 C PRO A 40 -17.373 -5.973 10.099 1.00 0.00 C ATOM 578 O PRO A 40 -17.687 -5.020 9.385 1.00 0.00 O ATOM 579 CB PRO A 40 -17.170 -4.806 12.312 1.00 0.00 C ATOM 580 CG PRO A 40 -16.591 -3.472 11.991 1.00 0.00 C ATOM 581 CD PRO A 40 -15.177 -3.730 11.547 1.00 0.00 C ATOM 0 HA PRO A 40 -16.338 -6.769 11.735 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -18.253 -4.808 12.188 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -16.967 -5.087 13.345 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -17.162 -2.977 11.206 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -16.613 -2.817 12.862 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -14.857 -3.015 10.789 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -14.474 -3.650 12.377 1.00 0.00 H new ATOM 589 N SER A 41 -17.764 -7.219 9.856 1.00 0.00 N ATOM 590 CA SER A 41 -18.601 -7.548 8.707 1.00 0.00 C ATOM 591 C SER A 41 -19.990 -6.935 8.855 1.00 0.00 C ATOM 592 O SER A 41 -20.748 -7.295 9.755 1.00 0.00 O ATOM 593 CB SER A 41 -18.715 -9.065 8.550 1.00 0.00 C ATOM 594 OG SER A 41 -17.545 -9.606 7.960 1.00 0.00 O ATOM 0 H SER A 41 -17.515 -8.018 10.439 1.00 0.00 H new ATOM 0 HA SER A 41 -18.132 -7.132 7.815 1.00 0.00 H new ATOM 0 HB2 SER A 41 -18.880 -9.523 9.525 1.00 0.00 H new ATOM 0 HB3 SER A 41 -19.581 -9.306 7.934 1.00 0.00 H new ATOM 0 HG SER A 41 -17.642 -10.577 7.872 1.00 0.00 H new ATOM 600 N GLY A 42 -20.317 -6.004 7.963 1.00 0.00 N ATOM 601 CA GLY A 42 -21.614 -5.355 8.011 1.00 0.00 C ATOM 602 C GLY A 42 -21.538 -3.881 7.664 1.00 0.00 C ATOM 603 O GLY A 42 -21.948 -3.453 6.585 1.00 0.00 O ATOM 0 H GLY A 42 -19.707 -5.688 7.209 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -22.292 -5.854 7.319 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -22.037 -5.469 9.009 1.00 0.00 H new ATOM 607 N PRO A 43 -21.004 -3.077 8.596 1.00 0.00 N ATOM 608 CA PRO A 43 -20.864 -1.630 8.407 1.00 0.00 C ATOM 609 C PRO A 43 -19.810 -1.282 7.361 1.00 0.00 C ATOM 610 O PRO A 43 -19.930 -0.280 6.656 1.00 0.00 O ATOM 611 CB PRO A 43 -20.432 -1.133 9.788 1.00 0.00 C ATOM 612 CG PRO A 43 -19.773 -2.307 10.426 1.00 0.00 C ATOM 613 CD PRO A 43 -20.495 -3.519 9.905 1.00 0.00 C ATOM 0 HA PRO A 43 -21.785 -1.174 8.044 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -19.746 -0.290 9.708 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -21.288 -0.794 10.372 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -18.713 -2.345 10.173 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -19.840 -2.250 11.512 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -19.826 -4.374 9.808 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -21.304 -3.821 10.570 1.00 0.00 H new ATOM 621 N SER A 44 -18.779 -2.115 7.266 1.00 0.00 N ATOM 622 CA SER A 44 -17.703 -1.892 6.308 1.00 0.00 C ATOM 623 C SER A 44 -17.830 -2.839 5.118 1.00 0.00 C ATOM 624 O SER A 44 -17.330 -3.963 5.149 1.00 0.00 O ATOM 625 CB SER A 44 -16.343 -2.084 6.983 1.00 0.00 C ATOM 626 OG SER A 44 -16.190 -1.201 8.081 1.00 0.00 O ATOM 0 H SER A 44 -18.666 -2.950 7.841 1.00 0.00 H new ATOM 0 HA SER A 44 -17.780 -0.867 5.945 1.00 0.00 H new ATOM 0 HB2 SER A 44 -16.245 -3.114 7.324 1.00 0.00 H new ATOM 0 HB3 SER A 44 -15.547 -1.911 6.259 1.00 0.00 H new ATOM 0 HG SER A 44 -15.314 -1.344 8.496 1.00 0.00 H new ATOM 632 N SER A 45 -18.503 -2.374 4.070 1.00 0.00 N ATOM 633 CA SER A 45 -18.701 -3.179 2.871 1.00 0.00 C ATOM 634 C SER A 45 -17.373 -3.438 2.166 1.00 0.00 C ATOM 635 O SER A 45 -16.552 -2.535 2.013 1.00 0.00 O ATOM 636 CB SER A 45 -19.671 -2.481 1.916 1.00 0.00 C ATOM 637 OG SER A 45 -19.955 -3.295 0.792 1.00 0.00 O ATOM 0 H SER A 45 -18.920 -1.444 4.027 1.00 0.00 H new ATOM 0 HA SER A 45 -19.126 -4.137 3.172 1.00 0.00 H new ATOM 0 HB2 SER A 45 -20.597 -2.245 2.441 1.00 0.00 H new ATOM 0 HB3 SER A 45 -19.243 -1.535 1.585 1.00 0.00 H new ATOM 0 HG SER A 45 -20.578 -2.827 0.198 1.00 0.00 H new ATOM 643 N GLY A 46 -17.170 -4.681 1.737 1.00 0.00 N ATOM 644 CA GLY A 46 -15.940 -5.038 1.054 1.00 0.00 C ATOM 645 C GLY A 46 -16.160 -5.338 -0.416 1.00 0.00 C ATOM 646 O GLY A 46 -15.191 -5.374 -1.171 1.00 0.00 O ATOM 0 H GLY A 46 -17.835 -5.446 1.850 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -15.224 -4.222 1.152 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -15.499 -5.910 1.538 1.00 0.00 H new TER 650 GLY A 46 HETATM 651 ZN ZN A 201 -6.206 5.372 4.050 1.00 0.00 ZN