USER MOD reduce.3.24.130724 H: found=0, std=0, add=301, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 298 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 29 HIS HE2 : A 29 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 21 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 22 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 -17:sc= 0.455 USER MOD Single : A 6 SER OG : rot 25:sc= 0.12 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0.0111 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.839 X(o=-0.84,f=-1.2) USER MOD Single : A 33 HIS : no HE2:sc= -0.119 X(o=-0.12,f=-0.5) USER MOD Single : A 34 THR OG1 : rot -62:sc= 1.02 USER MOD Single : A 37 LYS NZ :NH3+ -150:sc= 0 (180deg=-0.67) USER MOD Single : A 39 SER OG : rot 45:sc= 0.801 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 14.643 12.121 6.725 1.00 0.00 N ATOM 2 CA GLY A 1 15.550 12.104 5.592 1.00 0.00 C ATOM 3 C GLY A 1 15.160 11.072 4.553 1.00 0.00 C ATOM 4 O GLY A 1 14.075 11.141 3.976 1.00 0.00 O ATOM 0 H1 GLY A 1 14.953 12.843 7.407 1.00 0.00 H new ATOM 0 H2 GLY A 1 13.682 12.344 6.397 1.00 0.00 H new ATOM 0 H3 GLY A 1 14.644 11.188 7.184 1.00 0.00 H new ATOM 0 HA2 GLY A 1 15.568 13.091 5.130 1.00 0.00 H new ATOM 0 HA3 GLY A 1 16.561 11.898 5.943 1.00 0.00 H new ATOM 8 N SER A 2 16.047 10.112 4.311 1.00 0.00 N ATOM 9 CA SER A 2 15.792 9.064 3.330 1.00 0.00 C ATOM 10 C SER A 2 16.842 7.961 3.429 1.00 0.00 C ATOM 11 O SER A 2 17.992 8.213 3.786 1.00 0.00 O ATOM 12 CB SER A 2 15.784 9.651 1.917 1.00 0.00 C ATOM 13 OG SER A 2 15.374 8.683 0.966 1.00 0.00 O ATOM 0 H SER A 2 16.949 10.038 4.781 1.00 0.00 H new ATOM 0 HA SER A 2 14.814 8.631 3.542 1.00 0.00 H new ATOM 0 HB2 SER A 2 15.113 10.509 1.880 1.00 0.00 H new ATOM 0 HB3 SER A 2 16.780 10.014 1.665 1.00 0.00 H new ATOM 0 HG SER A 2 15.375 9.083 0.071 1.00 0.00 H new ATOM 19 N SER A 3 16.435 6.736 3.110 1.00 0.00 N ATOM 20 CA SER A 3 17.338 5.592 3.166 1.00 0.00 C ATOM 21 C SER A 3 18.425 5.705 2.102 1.00 0.00 C ATOM 22 O SER A 3 18.156 6.083 0.962 1.00 0.00 O ATOM 23 CB SER A 3 16.557 4.290 2.978 1.00 0.00 C ATOM 24 OG SER A 3 16.174 4.117 1.625 1.00 0.00 O ATOM 0 H SER A 3 15.486 6.511 2.810 1.00 0.00 H new ATOM 0 HA SER A 3 17.814 5.584 4.147 1.00 0.00 H new ATOM 0 HB2 SER A 3 17.168 3.446 3.297 1.00 0.00 H new ATOM 0 HB3 SER A 3 15.670 4.299 3.612 1.00 0.00 H new ATOM 0 HG SER A 3 15.678 3.277 1.530 1.00 0.00 H new ATOM 30 N GLY A 4 19.655 5.375 2.484 1.00 0.00 N ATOM 31 CA GLY A 4 20.765 5.446 1.551 1.00 0.00 C ATOM 32 C GLY A 4 20.811 4.256 0.614 1.00 0.00 C ATOM 33 O GLY A 4 21.629 3.352 0.788 1.00 0.00 O ATOM 0 H GLY A 4 19.903 5.060 3.422 1.00 0.00 H new ATOM 0 HA2 GLY A 4 20.686 6.362 0.966 1.00 0.00 H new ATOM 0 HA3 GLY A 4 21.700 5.503 2.108 1.00 0.00 H new ATOM 37 N SER A 5 19.931 4.254 -0.382 1.00 0.00 N ATOM 38 CA SER A 5 19.872 3.163 -1.348 1.00 0.00 C ATOM 39 C SER A 5 20.059 1.816 -0.658 1.00 0.00 C ATOM 40 O SER A 5 20.734 0.928 -1.178 1.00 0.00 O ATOM 41 CB SER A 5 20.941 3.350 -2.426 1.00 0.00 C ATOM 42 OG SER A 5 22.233 3.070 -1.917 1.00 0.00 O ATOM 0 H SER A 5 19.249 4.996 -0.541 1.00 0.00 H new ATOM 0 HA SER A 5 18.888 3.178 -1.816 1.00 0.00 H new ATOM 0 HB2 SER A 5 20.729 2.694 -3.270 1.00 0.00 H new ATOM 0 HB3 SER A 5 20.908 4.373 -2.801 1.00 0.00 H new ATOM 0 HG SER A 5 22.207 3.078 -0.937 1.00 0.00 H new ATOM 48 N SER A 6 19.456 1.672 0.518 1.00 0.00 N ATOM 49 CA SER A 6 19.559 0.435 1.283 1.00 0.00 C ATOM 50 C SER A 6 18.421 -0.519 0.930 1.00 0.00 C ATOM 51 O SER A 6 17.312 -0.090 0.616 1.00 0.00 O ATOM 52 CB SER A 6 19.540 0.735 2.783 1.00 0.00 C ATOM 53 OG SER A 6 20.677 1.488 3.167 1.00 0.00 O ATOM 0 H SER A 6 18.891 2.396 0.961 1.00 0.00 H new ATOM 0 HA SER A 6 20.504 -0.043 1.027 1.00 0.00 H new ATOM 0 HB2 SER A 6 18.633 1.285 3.036 1.00 0.00 H new ATOM 0 HB3 SER A 6 19.512 -0.199 3.344 1.00 0.00 H new ATOM 0 HG SER A 6 21.017 1.984 2.394 1.00 0.00 H new ATOM 59 N GLY A 7 18.706 -1.816 0.983 1.00 0.00 N ATOM 60 CA GLY A 7 17.698 -2.811 0.666 1.00 0.00 C ATOM 61 C GLY A 7 16.784 -3.104 1.839 1.00 0.00 C ATOM 62 O GLY A 7 16.694 -4.244 2.294 1.00 0.00 O ATOM 0 H GLY A 7 19.617 -2.196 1.240 1.00 0.00 H new ATOM 0 HA2 GLY A 7 17.101 -2.464 -0.178 1.00 0.00 H new ATOM 0 HA3 GLY A 7 18.188 -3.733 0.352 1.00 0.00 H new ATOM 66 N GLU A 8 16.105 -2.073 2.331 1.00 0.00 N ATOM 67 CA GLU A 8 15.195 -2.226 3.460 1.00 0.00 C ATOM 68 C GLU A 8 13.835 -1.607 3.151 1.00 0.00 C ATOM 69 O GLU A 8 13.696 -0.386 3.087 1.00 0.00 O ATOM 70 CB GLU A 8 15.789 -1.579 4.713 1.00 0.00 C ATOM 71 CG GLU A 8 16.563 -0.303 4.431 1.00 0.00 C ATOM 72 CD GLU A 8 17.017 0.397 5.698 1.00 0.00 C ATOM 73 OE1 GLU A 8 18.082 0.022 6.232 1.00 0.00 O ATOM 74 OE2 GLU A 8 16.309 1.318 6.154 1.00 0.00 O ATOM 0 H GLU A 8 16.168 -1.123 1.966 1.00 0.00 H new ATOM 0 HA GLU A 8 15.057 -3.292 3.640 1.00 0.00 H new ATOM 0 HB2 GLU A 8 14.984 -1.358 5.414 1.00 0.00 H new ATOM 0 HB3 GLU A 8 16.450 -2.294 5.202 1.00 0.00 H new ATOM 0 HG2 GLU A 8 17.434 -0.538 3.819 1.00 0.00 H new ATOM 0 HG3 GLU A 8 15.938 0.375 3.850 1.00 0.00 H new ATOM 81 N LYS A 9 12.834 -2.460 2.959 1.00 0.00 N ATOM 82 CA LYS A 9 11.484 -1.999 2.657 1.00 0.00 C ATOM 83 C LYS A 9 11.499 -0.973 1.529 1.00 0.00 C ATOM 84 O LYS A 9 10.986 0.139 1.662 1.00 0.00 O ATOM 85 CB LYS A 9 10.839 -1.392 3.905 1.00 0.00 C ATOM 86 CG LYS A 9 10.556 -2.407 4.999 1.00 0.00 C ATOM 87 CD LYS A 9 9.899 -1.758 6.205 1.00 0.00 C ATOM 88 CE LYS A 9 10.002 -2.642 7.439 1.00 0.00 C ATOM 89 NZ LYS A 9 8.941 -3.686 7.463 1.00 0.00 N ATOM 0 H LYS A 9 12.932 -3.474 3.007 1.00 0.00 H new ATOM 0 HA LYS A 9 10.897 -2.859 2.334 1.00 0.00 H new ATOM 0 HB2 LYS A 9 11.494 -0.616 4.301 1.00 0.00 H new ATOM 0 HB3 LYS A 9 9.905 -0.906 3.621 1.00 0.00 H new ATOM 0 HG2 LYS A 9 9.908 -3.192 4.609 1.00 0.00 H new ATOM 0 HG3 LYS A 9 11.487 -2.884 5.304 1.00 0.00 H new ATOM 0 HD2 LYS A 9 10.372 -0.796 6.405 1.00 0.00 H new ATOM 0 HD3 LYS A 9 8.850 -1.558 5.986 1.00 0.00 H new ATOM 0 HE2 LYS A 9 10.982 -3.119 7.463 1.00 0.00 H new ATOM 0 HE3 LYS A 9 9.925 -2.026 8.335 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 9.045 -4.267 8.319 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 8.006 -3.231 7.466 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 9.029 -4.290 6.621 1.00 0.00 H new ATOM 103 N PRO A 10 12.098 -1.352 0.390 1.00 0.00 N ATOM 104 CA PRO A 10 12.191 -0.480 -0.784 1.00 0.00 C ATOM 105 C PRO A 10 10.839 -0.261 -1.454 1.00 0.00 C ATOM 106 O PRO A 10 10.666 0.673 -2.236 1.00 0.00 O ATOM 107 CB PRO A 10 13.134 -1.242 -1.719 1.00 0.00 C ATOM 108 CG PRO A 10 12.988 -2.670 -1.320 1.00 0.00 C ATOM 109 CD PRO A 10 12.729 -2.663 0.161 1.00 0.00 C ATOM 0 HA PRO A 10 12.542 0.518 -0.522 1.00 0.00 H new ATOM 0 HB2 PRO A 10 12.862 -1.093 -2.764 1.00 0.00 H new ATOM 0 HB3 PRO A 10 14.164 -0.902 -1.606 1.00 0.00 H new ATOM 0 HG2 PRO A 10 12.166 -3.143 -1.857 1.00 0.00 H new ATOM 0 HG3 PRO A 10 13.890 -3.235 -1.556 1.00 0.00 H new ATOM 0 HD2 PRO A 10 12.074 -3.482 0.458 1.00 0.00 H new ATOM 0 HD3 PRO A 10 13.652 -2.770 0.731 1.00 0.00 H new ATOM 117 N TYR A 11 9.882 -1.129 -1.141 1.00 0.00 N ATOM 118 CA TYR A 11 8.545 -1.032 -1.714 1.00 0.00 C ATOM 119 C TYR A 11 7.514 -0.707 -0.638 1.00 0.00 C ATOM 120 O TYR A 11 7.585 -1.215 0.480 1.00 0.00 O ATOM 121 CB TYR A 11 8.172 -2.338 -2.416 1.00 0.00 C ATOM 122 CG TYR A 11 9.216 -2.816 -3.401 1.00 0.00 C ATOM 123 CD1 TYR A 11 9.259 -2.311 -4.695 1.00 0.00 C ATOM 124 CD2 TYR A 11 10.156 -3.771 -3.038 1.00 0.00 C ATOM 125 CE1 TYR A 11 10.210 -2.744 -5.599 1.00 0.00 C ATOM 126 CE2 TYR A 11 11.112 -4.209 -3.935 1.00 0.00 C ATOM 127 CZ TYR A 11 11.134 -3.693 -5.214 1.00 0.00 C ATOM 128 OH TYR A 11 12.083 -4.128 -6.110 1.00 0.00 O ATOM 0 H TYR A 11 10.008 -1.907 -0.494 1.00 0.00 H new ATOM 0 HA TYR A 11 8.548 -0.223 -2.445 1.00 0.00 H new ATOM 0 HB2 TYR A 11 8.012 -3.112 -1.665 1.00 0.00 H new ATOM 0 HB3 TYR A 11 7.226 -2.202 -2.940 1.00 0.00 H new ATOM 0 HD1 TYR A 11 8.537 -1.568 -4.999 1.00 0.00 H new ATOM 0 HD2 TYR A 11 10.140 -4.179 -2.038 1.00 0.00 H new ATOM 0 HE1 TYR A 11 10.230 -2.342 -6.601 1.00 0.00 H new ATOM 0 HE2 TYR A 11 11.838 -4.951 -3.636 1.00 0.00 H new ATOM 0 HH TYR A 11 12.657 -4.796 -5.680 1.00 0.00 H new ATOM 138 N GLY A 12 6.553 0.144 -0.986 1.00 0.00 N ATOM 139 CA GLY A 12 5.519 0.523 -0.040 1.00 0.00 C ATOM 140 C GLY A 12 4.241 0.964 -0.724 1.00 0.00 C ATOM 141 O GLY A 12 4.264 1.413 -1.871 1.00 0.00 O ATOM 0 H GLY A 12 6.472 0.578 -1.906 1.00 0.00 H new ATOM 0 HA2 GLY A 12 5.304 -0.321 0.616 1.00 0.00 H new ATOM 0 HA3 GLY A 12 5.887 1.332 0.591 1.00 0.00 H new ATOM 145 N CYS A 13 3.120 0.834 -0.022 1.00 0.00 N ATOM 146 CA CYS A 13 1.825 1.220 -0.569 1.00 0.00 C ATOM 147 C CYS A 13 1.582 2.715 -0.387 1.00 0.00 C ATOM 148 O CYS A 13 1.616 3.228 0.731 1.00 0.00 O ATOM 149 CB CYS A 13 0.706 0.424 0.105 1.00 0.00 C ATOM 150 SG CYS A 13 -0.957 0.777 -0.551 1.00 0.00 S ATOM 0 H CYS A 13 3.083 0.464 0.928 1.00 0.00 H new ATOM 0 HA CYS A 13 1.828 0.998 -1.636 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.912 -0.640 -0.010 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.716 0.637 1.174 1.00 0.00 H new ATOM 155 N ASN A 14 1.335 3.408 -1.494 1.00 0.00 N ATOM 156 CA ASN A 14 1.086 4.844 -1.457 1.00 0.00 C ATOM 157 C ASN A 14 -0.410 5.136 -1.415 1.00 0.00 C ATOM 158 O ASN A 14 -0.874 6.133 -1.967 1.00 0.00 O ATOM 159 CB ASN A 14 1.716 5.524 -2.675 1.00 0.00 C ATOM 160 CG ASN A 14 3.219 5.673 -2.542 1.00 0.00 C ATOM 161 OD1 ASN A 14 3.984 4.939 -3.167 1.00 0.00 O ATOM 162 ND2 ASN A 14 3.648 6.627 -1.724 1.00 0.00 N ATOM 0 H ASN A 14 1.302 2.998 -2.427 1.00 0.00 H new ATOM 0 HA ASN A 14 1.541 5.243 -0.551 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.489 4.944 -3.569 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.267 6.508 -2.811 1.00 0.00 H new ATOM 0 HD21 ASN A 14 4.649 6.775 -1.593 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.977 7.212 -1.226 1.00 0.00 H new ATOM 169 N GLU A 15 -1.160 4.259 -0.755 1.00 0.00 N ATOM 170 CA GLU A 15 -2.605 4.423 -0.641 1.00 0.00 C ATOM 171 C GLU A 15 -3.041 4.405 0.821 1.00 0.00 C ATOM 172 O GLU A 15 -3.909 5.176 1.231 1.00 0.00 O ATOM 173 CB GLU A 15 -3.328 3.318 -1.414 1.00 0.00 C ATOM 174 CG GLU A 15 -3.166 3.423 -2.921 1.00 0.00 C ATOM 175 CD GLU A 15 -4.247 4.266 -3.568 1.00 0.00 C ATOM 176 OE1 GLU A 15 -4.410 5.436 -3.160 1.00 0.00 O ATOM 177 OE2 GLU A 15 -4.931 3.758 -4.480 1.00 0.00 O ATOM 0 H GLU A 15 -0.792 3.428 -0.292 1.00 0.00 H new ATOM 0 HA GLU A 15 -2.870 5.390 -1.069 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -2.952 2.350 -1.083 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -4.389 3.349 -1.168 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.191 3.853 -3.148 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -3.182 2.423 -3.355 1.00 0.00 H new ATOM 184 N CYS A 16 -2.432 3.520 1.603 1.00 0.00 N ATOM 185 CA CYS A 16 -2.756 3.399 3.019 1.00 0.00 C ATOM 186 C CYS A 16 -1.527 3.666 3.883 1.00 0.00 C ATOM 187 O CYS A 16 -1.607 4.358 4.897 1.00 0.00 O ATOM 188 CB CYS A 16 -3.312 2.005 3.320 1.00 0.00 C ATOM 189 SG CYS A 16 -2.081 0.669 3.185 1.00 0.00 S ATOM 0 H CYS A 16 -1.711 2.876 1.279 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.515 4.144 3.257 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.728 2.001 4.328 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.134 1.798 2.635 1.00 0.00 H new ATOM 194 N GLY A 17 -0.391 3.111 3.474 1.00 0.00 N ATOM 195 CA GLY A 17 0.839 3.300 4.221 1.00 0.00 C ATOM 196 C GLY A 17 1.443 1.989 4.685 1.00 0.00 C ATOM 197 O GLY A 17 2.011 1.910 5.774 1.00 0.00 O ATOM 0 H GLY A 17 -0.300 2.533 2.638 1.00 0.00 H new ATOM 0 HA2 GLY A 17 1.561 3.829 3.599 1.00 0.00 H new ATOM 0 HA3 GLY A 17 0.641 3.932 5.087 1.00 0.00 H new ATOM 201 N LYS A 18 1.318 0.957 3.859 1.00 0.00 N ATOM 202 CA LYS A 18 1.855 -0.358 4.190 1.00 0.00 C ATOM 203 C LYS A 18 3.240 -0.549 3.580 1.00 0.00 C ATOM 204 O LYS A 18 3.605 0.130 2.620 1.00 0.00 O ATOM 205 CB LYS A 18 0.912 -1.457 3.694 1.00 0.00 C ATOM 206 CG LYS A 18 1.071 -2.774 4.433 1.00 0.00 C ATOM 207 CD LYS A 18 0.023 -3.786 4.001 1.00 0.00 C ATOM 208 CE LYS A 18 0.321 -5.169 4.559 1.00 0.00 C ATOM 209 NZ LYS A 18 -0.270 -5.360 5.912 1.00 0.00 N ATOM 0 H LYS A 18 0.849 1.005 2.954 1.00 0.00 H new ATOM 0 HA LYS A 18 1.942 -0.425 5.274 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -0.118 -1.114 3.797 1.00 0.00 H new ATOM 0 HB3 LYS A 18 1.088 -1.623 2.631 1.00 0.00 H new ATOM 0 HG2 LYS A 18 2.066 -3.178 4.248 1.00 0.00 H new ATOM 0 HG3 LYS A 18 0.991 -2.602 5.506 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -0.960 -3.460 4.339 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.013 -3.832 2.913 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.072 -5.927 3.881 1.00 0.00 H new ATOM 0 HE3 LYS A 18 1.400 -5.315 4.610 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -0.045 -6.315 6.258 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.124 -4.653 6.566 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.302 -5.246 5.859 1.00 0.00 H new ATOM 223 N ASP A 19 4.007 -1.477 4.143 1.00 0.00 N ATOM 224 CA ASP A 19 5.351 -1.759 3.653 1.00 0.00 C ATOM 225 C ASP A 19 5.492 -3.228 3.268 1.00 0.00 C ATOM 226 O ASP A 19 4.923 -4.108 3.915 1.00 0.00 O ATOM 227 CB ASP A 19 6.390 -1.394 4.714 1.00 0.00 C ATOM 228 CG ASP A 19 5.934 -0.256 5.604 1.00 0.00 C ATOM 229 OD1 ASP A 19 5.892 0.896 5.121 1.00 0.00 O ATOM 230 OD2 ASP A 19 5.618 -0.515 6.784 1.00 0.00 O ATOM 0 H ASP A 19 3.720 -2.047 4.939 1.00 0.00 H new ATOM 0 HA ASP A 19 5.522 -1.152 2.764 1.00 0.00 H new ATOM 0 HB2 ASP A 19 6.601 -2.270 5.328 1.00 0.00 H new ATOM 0 HB3 ASP A 19 7.323 -1.116 4.224 1.00 0.00 H new ATOM 235 N PHE A 20 6.253 -3.487 2.210 1.00 0.00 N ATOM 236 CA PHE A 20 6.467 -4.850 1.737 1.00 0.00 C ATOM 237 C PHE A 20 7.945 -5.102 1.455 1.00 0.00 C ATOM 238 O PHE A 20 8.676 -4.193 1.061 1.00 0.00 O ATOM 239 CB PHE A 20 5.643 -5.110 0.474 1.00 0.00 C ATOM 240 CG PHE A 20 4.201 -4.714 0.607 1.00 0.00 C ATOM 241 CD1 PHE A 20 3.828 -3.380 0.564 1.00 0.00 C ATOM 242 CD2 PHE A 20 3.217 -5.676 0.775 1.00 0.00 C ATOM 243 CE1 PHE A 20 2.501 -3.014 0.687 1.00 0.00 C ATOM 244 CE2 PHE A 20 1.889 -5.315 0.898 1.00 0.00 C ATOM 245 CZ PHE A 20 1.530 -3.982 0.853 1.00 0.00 C ATOM 0 H PHE A 20 6.732 -2.771 1.664 1.00 0.00 H new ATOM 0 HA PHE A 20 6.143 -5.535 2.521 1.00 0.00 H new ATOM 0 HB2 PHE A 20 6.086 -4.563 -0.358 1.00 0.00 H new ATOM 0 HB3 PHE A 20 5.699 -6.170 0.225 1.00 0.00 H new ATOM 0 HD1 PHE A 20 4.582 -2.618 0.433 1.00 0.00 H new ATOM 0 HD2 PHE A 20 3.492 -6.720 0.810 1.00 0.00 H new ATOM 0 HE1 PHE A 20 2.223 -1.971 0.653 1.00 0.00 H new ATOM 0 HE2 PHE A 20 1.132 -6.074 1.029 1.00 0.00 H new ATOM 0 HZ PHE A 20 0.492 -3.697 0.947 1.00 0.00 H new ATOM 255 N SER A 21 8.378 -6.342 1.660 1.00 0.00 N ATOM 256 CA SER A 21 9.769 -6.713 1.432 1.00 0.00 C ATOM 257 C SER A 21 10.046 -6.898 -0.057 1.00 0.00 C ATOM 258 O SER A 21 11.193 -6.838 -0.499 1.00 0.00 O ATOM 259 CB SER A 21 10.106 -8.000 2.188 1.00 0.00 C ATOM 260 OG SER A 21 9.316 -9.083 1.728 1.00 0.00 O ATOM 0 H SER A 21 7.785 -7.106 1.984 1.00 0.00 H new ATOM 0 HA SER A 21 10.400 -5.905 1.803 1.00 0.00 H new ATOM 0 HB2 SER A 21 11.162 -8.236 2.059 1.00 0.00 H new ATOM 0 HB3 SER A 21 9.941 -7.853 3.255 1.00 0.00 H new ATOM 0 HG SER A 21 9.551 -9.894 2.225 1.00 0.00 H new ATOM 266 N SER A 22 8.985 -7.121 -0.826 1.00 0.00 N ATOM 267 CA SER A 22 9.112 -7.319 -2.265 1.00 0.00 C ATOM 268 C SER A 22 8.171 -6.389 -3.026 1.00 0.00 C ATOM 269 O SER A 22 7.421 -5.618 -2.426 1.00 0.00 O ATOM 270 CB SER A 22 8.814 -8.774 -2.630 1.00 0.00 C ATOM 271 OG SER A 22 9.642 -9.663 -1.900 1.00 0.00 O ATOM 0 H SER A 22 8.028 -7.169 -0.477 1.00 0.00 H new ATOM 0 HA SER A 22 10.137 -7.084 -2.550 1.00 0.00 H new ATOM 0 HB2 SER A 22 7.767 -8.996 -2.425 1.00 0.00 H new ATOM 0 HB3 SER A 22 8.968 -8.923 -3.699 1.00 0.00 H new ATOM 0 HG SER A 22 9.431 -10.587 -2.150 1.00 0.00 H new ATOM 277 N LYS A 23 8.217 -6.467 -4.352 1.00 0.00 N ATOM 278 CA LYS A 23 7.369 -5.635 -5.197 1.00 0.00 C ATOM 279 C LYS A 23 6.045 -6.332 -5.494 1.00 0.00 C ATOM 280 O LYS A 23 4.992 -5.696 -5.523 1.00 0.00 O ATOM 281 CB LYS A 23 8.088 -5.304 -6.507 1.00 0.00 C ATOM 282 CG LYS A 23 7.234 -4.521 -7.489 1.00 0.00 C ATOM 283 CD LYS A 23 8.089 -3.767 -8.494 1.00 0.00 C ATOM 284 CE LYS A 23 7.262 -3.279 -9.674 1.00 0.00 C ATOM 285 NZ LYS A 23 7.205 -4.290 -10.766 1.00 0.00 N ATOM 0 H LYS A 23 8.833 -7.098 -4.864 1.00 0.00 H new ATOM 0 HA LYS A 23 7.160 -4.710 -4.660 1.00 0.00 H new ATOM 0 HB2 LYS A 23 8.987 -4.730 -6.283 1.00 0.00 H new ATOM 0 HB3 LYS A 23 8.411 -6.232 -6.979 1.00 0.00 H new ATOM 0 HG2 LYS A 23 6.567 -5.203 -8.017 1.00 0.00 H new ATOM 0 HG3 LYS A 23 6.605 -3.817 -6.945 1.00 0.00 H new ATOM 0 HD2 LYS A 23 8.563 -2.917 -8.004 1.00 0.00 H new ATOM 0 HD3 LYS A 23 8.889 -4.415 -8.852 1.00 0.00 H new ATOM 0 HE2 LYS A 23 6.251 -3.049 -9.339 1.00 0.00 H new ATOM 0 HE3 LYS A 23 7.689 -2.353 -10.058 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 6.633 -3.920 -11.552 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 8.168 -4.491 -11.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 6.775 -5.166 -10.406 1.00 0.00 H new ATOM 299 N SER A 24 6.106 -7.641 -5.711 1.00 0.00 N ATOM 300 CA SER A 24 4.912 -8.424 -6.007 1.00 0.00 C ATOM 301 C SER A 24 3.879 -8.282 -4.894 1.00 0.00 C ATOM 302 O SER A 24 2.747 -7.861 -5.132 1.00 0.00 O ATOM 303 CB SER A 24 5.276 -9.898 -6.196 1.00 0.00 C ATOM 304 OG SER A 24 6.210 -10.322 -5.218 1.00 0.00 O ATOM 0 H SER A 24 6.970 -8.183 -5.687 1.00 0.00 H new ATOM 0 HA SER A 24 4.478 -8.043 -6.932 1.00 0.00 H new ATOM 0 HB2 SER A 24 4.376 -10.509 -6.133 1.00 0.00 H new ATOM 0 HB3 SER A 24 5.694 -10.048 -7.192 1.00 0.00 H new ATOM 0 HG SER A 24 6.425 -11.268 -5.359 1.00 0.00 H new ATOM 310 N TYR A 25 4.279 -8.635 -3.677 1.00 0.00 N ATOM 311 CA TYR A 25 3.388 -8.550 -2.525 1.00 0.00 C ATOM 312 C TYR A 25 2.660 -7.209 -2.498 1.00 0.00 C ATOM 313 O TYR A 25 1.535 -7.110 -2.006 1.00 0.00 O ATOM 314 CB TYR A 25 4.177 -8.741 -1.229 1.00 0.00 C ATOM 315 CG TYR A 25 4.819 -10.104 -1.106 1.00 0.00 C ATOM 316 CD1 TYR A 25 4.137 -11.252 -1.489 1.00 0.00 C ATOM 317 CD2 TYR A 25 6.108 -10.245 -0.607 1.00 0.00 C ATOM 318 CE1 TYR A 25 4.719 -12.500 -1.379 1.00 0.00 C ATOM 319 CE2 TYR A 25 6.699 -11.488 -0.494 1.00 0.00 C ATOM 320 CZ TYR A 25 6.001 -12.613 -0.881 1.00 0.00 C ATOM 321 OH TYR A 25 6.585 -13.853 -0.769 1.00 0.00 O ATOM 0 H TYR A 25 5.214 -8.982 -3.463 1.00 0.00 H new ATOM 0 HA TYR A 25 2.646 -9.344 -2.611 1.00 0.00 H new ATOM 0 HB2 TYR A 25 4.952 -7.977 -1.170 1.00 0.00 H new ATOM 0 HB3 TYR A 25 3.510 -8.585 -0.381 1.00 0.00 H new ATOM 0 HD1 TYR A 25 3.134 -11.167 -1.880 1.00 0.00 H new ATOM 0 HD2 TYR A 25 6.658 -9.367 -0.302 1.00 0.00 H new ATOM 0 HE1 TYR A 25 4.174 -13.382 -1.681 1.00 0.00 H new ATOM 0 HE2 TYR A 25 7.702 -11.579 -0.105 1.00 0.00 H new ATOM 0 HH TYR A 25 7.489 -13.757 -0.402 1.00 0.00 H new ATOM 331 N LEU A 26 3.310 -6.180 -3.030 1.00 0.00 N ATOM 332 CA LEU A 26 2.725 -4.844 -3.068 1.00 0.00 C ATOM 333 C LEU A 26 1.688 -4.735 -4.181 1.00 0.00 C ATOM 334 O LEU A 26 0.541 -4.359 -3.938 1.00 0.00 O ATOM 335 CB LEU A 26 3.819 -3.793 -3.270 1.00 0.00 C ATOM 336 CG LEU A 26 3.341 -2.392 -3.652 1.00 0.00 C ATOM 337 CD1 LEU A 26 2.476 -1.804 -2.547 1.00 0.00 C ATOM 338 CD2 LEU A 26 4.527 -1.484 -3.942 1.00 0.00 C ATOM 0 H LEU A 26 4.241 -6.245 -3.441 1.00 0.00 H new ATOM 0 HA LEU A 26 2.228 -4.664 -2.115 1.00 0.00 H new ATOM 0 HB2 LEU A 26 4.398 -3.719 -2.350 1.00 0.00 H new ATOM 0 HB3 LEU A 26 4.497 -4.148 -4.046 1.00 0.00 H new ATOM 0 HG LEU A 26 2.738 -2.469 -4.557 1.00 0.00 H new ATOM 0 HD11 LEU A 26 2.145 -0.807 -2.836 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.607 -2.442 -2.386 1.00 0.00 H new ATOM 0 HD13 LEU A 26 3.055 -1.741 -1.626 1.00 0.00 H new ATOM 0 HD21 LEU A 26 4.168 -0.491 -4.212 1.00 0.00 H new ATOM 0 HD22 LEU A 26 5.156 -1.413 -3.055 1.00 0.00 H new ATOM 0 HD23 LEU A 26 5.108 -1.896 -4.767 1.00 0.00 H new ATOM 350 N ILE A 27 2.098 -5.068 -5.400 1.00 0.00 N ATOM 351 CA ILE A 27 1.203 -5.011 -6.549 1.00 0.00 C ATOM 352 C ILE A 27 -0.078 -5.795 -6.287 1.00 0.00 C ATOM 353 O ILE A 27 -1.158 -5.410 -6.737 1.00 0.00 O ATOM 354 CB ILE A 27 1.879 -5.562 -7.818 1.00 0.00 C ATOM 355 CG1 ILE A 27 3.110 -4.725 -8.171 1.00 0.00 C ATOM 356 CG2 ILE A 27 0.895 -5.581 -8.977 1.00 0.00 C ATOM 357 CD1 ILE A 27 3.876 -5.251 -9.364 1.00 0.00 C ATOM 0 H ILE A 27 3.044 -5.380 -5.618 1.00 0.00 H new ATOM 0 HA ILE A 27 0.958 -3.961 -6.706 1.00 0.00 H new ATOM 0 HB ILE A 27 2.202 -6.585 -7.624 1.00 0.00 H new ATOM 0 HG12 ILE A 27 2.797 -3.701 -8.373 1.00 0.00 H new ATOM 0 HG13 ILE A 27 3.776 -4.691 -7.308 1.00 0.00 H new ATOM 0 HG21 ILE A 27 1.388 -5.973 -9.867 1.00 0.00 H new ATOM 0 HG22 ILE A 27 0.046 -6.216 -8.723 1.00 0.00 H new ATOM 0 HG23 ILE A 27 0.544 -4.568 -9.173 1.00 0.00 H new ATOM 0 HD11 ILE A 27 4.735 -4.609 -9.557 1.00 0.00 H new ATOM 0 HD12 ILE A 27 4.220 -6.265 -9.158 1.00 0.00 H new ATOM 0 HD13 ILE A 27 3.226 -5.259 -10.239 1.00 0.00 H new ATOM 369 N VAL A 28 0.048 -6.897 -5.555 1.00 0.00 N ATOM 370 CA VAL A 28 -1.100 -7.735 -5.230 1.00 0.00 C ATOM 371 C VAL A 28 -1.979 -7.077 -4.173 1.00 0.00 C ATOM 372 O VAL A 28 -3.205 -7.187 -4.214 1.00 0.00 O ATOM 373 CB VAL A 28 -0.658 -9.121 -4.724 1.00 0.00 C ATOM 374 CG1 VAL A 28 -1.868 -9.966 -4.356 1.00 0.00 C ATOM 375 CG2 VAL A 28 0.195 -9.823 -5.770 1.00 0.00 C ATOM 0 H VAL A 28 0.934 -7.230 -5.176 1.00 0.00 H new ATOM 0 HA VAL A 28 -1.672 -7.858 -6.149 1.00 0.00 H new ATOM 0 HB VAL A 28 -0.054 -8.985 -3.827 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -1.536 -10.942 -4.001 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -2.435 -9.467 -3.570 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -2.502 -10.096 -5.233 1.00 0.00 H new ATOM 0 HG21 VAL A 28 0.498 -10.801 -5.396 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -0.382 -9.948 -6.686 1.00 0.00 H new ATOM 0 HG23 VAL A 28 1.081 -9.224 -5.979 1.00 0.00 H new ATOM 385 N HIS A 29 -1.345 -6.392 -3.227 1.00 0.00 N ATOM 386 CA HIS A 29 -2.070 -5.713 -2.158 1.00 0.00 C ATOM 387 C HIS A 29 -2.833 -4.508 -2.699 1.00 0.00 C ATOM 388 O HIS A 29 -4.029 -4.358 -2.452 1.00 0.00 O ATOM 389 CB HIS A 29 -1.104 -5.269 -1.060 1.00 0.00 C ATOM 390 CG HIS A 29 -1.707 -4.306 -0.085 1.00 0.00 C ATOM 391 ND1 HIS A 29 -2.459 -4.705 1.000 1.00 0.00 N ATOM 392 CD2 HIS A 29 -1.665 -2.954 -0.034 1.00 0.00 C ATOM 393 CE1 HIS A 29 -2.855 -3.640 1.674 1.00 0.00 C ATOM 394 NE2 HIS A 29 -2.386 -2.564 1.068 1.00 0.00 N ATOM 0 H HIS A 29 -0.331 -6.292 -3.178 1.00 0.00 H new ATOM 0 HA HIS A 29 -2.788 -6.416 -1.737 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -0.752 -6.148 -0.520 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.231 -4.808 -1.521 1.00 0.00 H new ATOM 0 HD1 HIS A 29 -2.676 -5.671 1.244 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -1.158 -2.303 -0.731 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -3.460 -3.648 2.569 1.00 0.00 H new ATOM 402 N GLN A 30 -2.133 -3.653 -3.437 1.00 0.00 N ATOM 403 CA GLN A 30 -2.745 -2.460 -4.011 1.00 0.00 C ATOM 404 C GLN A 30 -4.121 -2.778 -4.587 1.00 0.00 C ATOM 405 O GLN A 30 -4.960 -1.891 -4.743 1.00 0.00 O ATOM 406 CB GLN A 30 -1.846 -1.874 -5.101 1.00 0.00 C ATOM 407 CG GLN A 30 -0.717 -1.012 -4.559 1.00 0.00 C ATOM 408 CD GLN A 30 0.017 -0.257 -5.650 1.00 0.00 C ATOM 409 OE1 GLN A 30 -0.542 0.020 -6.712 1.00 0.00 O ATOM 410 NE2 GLN A 30 1.275 0.080 -5.394 1.00 0.00 N ATOM 0 H GLN A 30 -1.142 -3.764 -3.652 1.00 0.00 H new ATOM 0 HA GLN A 30 -2.865 -1.725 -3.215 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -1.421 -2.689 -5.687 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -2.454 -1.277 -5.780 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -1.122 -0.300 -3.839 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -0.010 -1.643 -4.020 1.00 0.00 H new ATOM 0 HE21 GLN A 30 1.698 -0.170 -4.500 1.00 0.00 H new ATOM 0 HE22 GLN A 30 1.819 0.589 -6.091 1.00 0.00 H new ATOM 419 N ARG A 31 -4.345 -4.050 -4.903 1.00 0.00 N ATOM 420 CA ARG A 31 -5.619 -4.484 -5.463 1.00 0.00 C ATOM 421 C ARG A 31 -6.759 -4.232 -4.482 1.00 0.00 C ATOM 422 O ARG A 31 -7.835 -3.773 -4.869 1.00 0.00 O ATOM 423 CB ARG A 31 -5.561 -5.970 -5.824 1.00 0.00 C ATOM 424 CG ARG A 31 -4.432 -6.322 -6.778 1.00 0.00 C ATOM 425 CD ARG A 31 -4.345 -7.822 -7.009 1.00 0.00 C ATOM 426 NE ARG A 31 -5.431 -8.310 -7.855 1.00 0.00 N ATOM 427 CZ ARG A 31 -5.864 -9.566 -7.843 1.00 0.00 C ATOM 428 NH1 ARG A 31 -5.307 -10.455 -7.033 1.00 0.00 N ATOM 429 NH2 ARG A 31 -6.857 -9.934 -8.642 1.00 0.00 N ATOM 0 H ARG A 31 -3.661 -4.797 -4.781 1.00 0.00 H new ATOM 0 HA ARG A 31 -5.807 -3.904 -6.367 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -5.448 -6.553 -4.910 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -6.510 -6.263 -6.274 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -4.587 -5.815 -7.730 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -3.487 -5.960 -6.374 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -3.388 -8.062 -7.473 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -4.373 -8.339 -6.050 1.00 0.00 H new ATOM 0 HE ARG A 31 -5.882 -7.651 -8.490 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -4.544 -10.176 -6.417 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -5.642 -11.419 -7.026 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -7.289 -9.252 -9.266 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -7.189 -10.898 -8.632 1.00 0.00 H new ATOM 443 N ILE A 32 -6.517 -4.535 -3.211 1.00 0.00 N ATOM 444 CA ILE A 32 -7.524 -4.340 -2.175 1.00 0.00 C ATOM 445 C ILE A 32 -7.974 -2.884 -2.112 1.00 0.00 C ATOM 446 O ILE A 32 -8.951 -2.554 -1.440 1.00 0.00 O ATOM 447 CB ILE A 32 -6.996 -4.762 -0.791 1.00 0.00 C ATOM 448 CG1 ILE A 32 -5.977 -3.742 -0.277 1.00 0.00 C ATOM 449 CG2 ILE A 32 -6.376 -6.149 -0.861 1.00 0.00 C ATOM 450 CD1 ILE A 32 -6.005 -3.564 1.225 1.00 0.00 C ATOM 0 H ILE A 32 -5.633 -4.916 -2.874 1.00 0.00 H new ATOM 0 HA ILE A 32 -8.374 -4.969 -2.439 1.00 0.00 H new ATOM 0 HB ILE A 32 -7.833 -4.795 -0.094 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -4.978 -4.055 -0.579 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -6.167 -2.780 -0.752 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -6.008 -6.433 0.125 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -7.128 -6.867 -1.188 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -5.548 -6.142 -1.570 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -5.257 -2.827 1.518 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -6.993 -3.221 1.532 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -5.785 -4.516 1.708 1.00 0.00 H new ATOM 462 N HIS A 33 -7.256 -2.018 -2.820 1.00 0.00 N ATOM 463 CA HIS A 33 -7.583 -0.596 -2.847 1.00 0.00 C ATOM 464 C HIS A 33 -8.201 -0.207 -4.186 1.00 0.00 C ATOM 465 O HIS A 33 -8.965 0.755 -4.274 1.00 0.00 O ATOM 466 CB HIS A 33 -6.332 0.242 -2.586 1.00 0.00 C ATOM 467 CG HIS A 33 -5.790 0.093 -1.198 1.00 0.00 C ATOM 468 ND1 HIS A 33 -6.475 0.505 -0.074 1.00 0.00 N ATOM 469 CD2 HIS A 33 -4.622 -0.427 -0.754 1.00 0.00 C ATOM 470 CE1 HIS A 33 -5.751 0.246 1.000 1.00 0.00 C ATOM 471 NE2 HIS A 33 -4.622 -0.320 0.615 1.00 0.00 N ATOM 0 H HIS A 33 -6.445 -2.275 -3.382 1.00 0.00 H new ATOM 0 HA HIS A 33 -8.311 -0.401 -2.060 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -5.560 -0.041 -3.301 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -6.564 1.292 -2.766 1.00 0.00 H new ATOM 0 HD1 HIS A 33 -7.397 0.942 -0.072 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -3.836 -0.848 -1.363 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -6.034 0.461 2.020 1.00 0.00 H new ATOM 479 N THR A 34 -7.864 -0.960 -5.229 1.00 0.00 N ATOM 480 CA THR A 34 -8.384 -0.692 -6.564 1.00 0.00 C ATOM 481 C THR A 34 -9.908 -0.654 -6.564 1.00 0.00 C ATOM 482 O THR A 34 -10.564 -1.672 -6.347 1.00 0.00 O ATOM 483 CB THR A 34 -7.908 -1.752 -7.575 1.00 0.00 C ATOM 484 OG1 THR A 34 -8.386 -3.046 -7.190 1.00 0.00 O ATOM 485 CG2 THR A 34 -6.390 -1.773 -7.663 1.00 0.00 C ATOM 0 H THR A 34 -7.233 -1.760 -5.175 1.00 0.00 H new ATOM 0 HA THR A 34 -8.000 0.283 -6.863 1.00 0.00 H new ATOM 0 HB THR A 34 -8.309 -1.493 -8.555 1.00 0.00 H new ATOM 0 HG1 THR A 34 -8.011 -3.287 -6.317 1.00 0.00 H new ATOM 0 HG21 THR A 34 -6.078 -2.529 -8.383 1.00 0.00 H new ATOM 0 HG22 THR A 34 -6.031 -0.795 -7.985 1.00 0.00 H new ATOM 0 HG23 THR A 34 -5.972 -2.009 -6.684 1.00 0.00 H new ATOM 493 N GLY A 35 -10.466 0.527 -6.810 1.00 0.00 N ATOM 494 CA GLY A 35 -11.910 0.675 -6.834 1.00 0.00 C ATOM 495 C GLY A 35 -12.551 0.317 -5.508 1.00 0.00 C ATOM 496 O GLY A 35 -13.660 -0.216 -5.472 1.00 0.00 O ATOM 0 H GLY A 35 -9.944 1.384 -6.993 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -12.163 1.704 -7.090 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -12.324 0.041 -7.618 1.00 0.00 H new ATOM 500 N GLU A 36 -11.852 0.608 -4.416 1.00 0.00 N ATOM 501 CA GLU A 36 -12.360 0.310 -3.082 1.00 0.00 C ATOM 502 C GLU A 36 -12.504 1.586 -2.258 1.00 0.00 C ATOM 503 O GLU A 36 -13.469 1.751 -1.511 1.00 0.00 O ATOM 504 CB GLU A 36 -11.430 -0.671 -2.365 1.00 0.00 C ATOM 505 CG GLU A 36 -11.997 -1.204 -1.061 1.00 0.00 C ATOM 506 CD GLU A 36 -12.083 -0.141 0.016 1.00 0.00 C ATOM 507 OE1 GLU A 36 -11.026 0.399 0.404 1.00 0.00 O ATOM 508 OE2 GLU A 36 -13.209 0.153 0.471 1.00 0.00 O ATOM 0 H GLU A 36 -10.933 1.050 -4.429 1.00 0.00 H new ATOM 0 HA GLU A 36 -13.344 -0.146 -3.189 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -11.218 -1.509 -3.029 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -10.480 -0.176 -2.163 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -12.991 -1.614 -1.242 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -11.374 -2.025 -0.707 1.00 0.00 H new ATOM 515 N LYS A 37 -11.536 2.486 -2.397 1.00 0.00 N ATOM 516 CA LYS A 37 -11.554 3.748 -1.667 1.00 0.00 C ATOM 517 C LYS A 37 -12.981 4.254 -1.489 1.00 0.00 C ATOM 518 O LYS A 37 -13.820 4.104 -2.378 1.00 0.00 O ATOM 519 CB LYS A 37 -10.717 4.798 -2.403 1.00 0.00 C ATOM 520 CG LYS A 37 -11.092 4.958 -3.866 1.00 0.00 C ATOM 521 CD LYS A 37 -9.896 5.374 -4.705 1.00 0.00 C ATOM 522 CE LYS A 37 -9.149 4.165 -5.250 1.00 0.00 C ATOM 523 NZ LYS A 37 -8.214 4.539 -6.347 1.00 0.00 N ATOM 0 H LYS A 37 -10.729 2.365 -3.009 1.00 0.00 H new ATOM 0 HA LYS A 37 -11.124 3.574 -0.681 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -10.830 5.759 -1.900 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -9.664 4.525 -2.334 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -11.494 4.018 -4.244 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -11.881 5.704 -3.961 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -10.231 6.000 -5.533 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -9.220 5.979 -4.101 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -8.591 3.689 -4.444 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -9.866 3.431 -5.618 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -8.118 3.742 -7.008 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -8.588 5.366 -6.855 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -7.283 4.770 -5.946 1.00 0.00 H new ATOM 537 N LEU A 38 -13.251 4.855 -0.335 1.00 0.00 N ATOM 538 CA LEU A 38 -14.578 5.385 -0.041 1.00 0.00 C ATOM 539 C LEU A 38 -14.562 6.910 -0.017 1.00 0.00 C ATOM 540 O LEU A 38 -15.430 7.560 -0.601 1.00 0.00 O ATOM 541 CB LEU A 38 -15.077 4.848 1.302 1.00 0.00 C ATOM 542 CG LEU A 38 -16.476 5.297 1.726 1.00 0.00 C ATOM 543 CD1 LEU A 38 -17.110 4.268 2.649 1.00 0.00 C ATOM 544 CD2 LEU A 38 -16.417 6.658 2.403 1.00 0.00 C ATOM 0 H LEU A 38 -12.569 4.987 0.412 1.00 0.00 H new ATOM 0 HA LEU A 38 -15.256 5.059 -0.830 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -15.063 3.759 1.263 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -14.371 5.148 2.076 1.00 0.00 H new ATOM 0 HG LEU A 38 -17.095 5.384 0.833 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -18.105 4.605 2.940 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -17.188 3.313 2.130 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -16.492 4.148 3.539 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -17.421 6.962 2.698 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -15.782 6.597 3.287 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -16.005 7.392 1.710 1.00 0.00 H new ATOM 556 N SER A 39 -13.569 7.476 0.661 1.00 0.00 N ATOM 557 CA SER A 39 -13.440 8.925 0.763 1.00 0.00 C ATOM 558 C SER A 39 -12.842 9.508 -0.514 1.00 0.00 C ATOM 559 O SER A 39 -11.638 9.748 -0.596 1.00 0.00 O ATOM 560 CB SER A 39 -12.569 9.298 1.964 1.00 0.00 C ATOM 561 OG SER A 39 -11.272 8.741 1.846 1.00 0.00 O ATOM 0 H SER A 39 -12.841 6.953 1.148 1.00 0.00 H new ATOM 0 HA SER A 39 -14.436 9.345 0.902 1.00 0.00 H new ATOM 0 HB2 SER A 39 -12.497 10.383 2.042 1.00 0.00 H new ATOM 0 HB3 SER A 39 -13.038 8.943 2.882 1.00 0.00 H new ATOM 0 HG SER A 39 -10.938 8.879 0.935 1.00 0.00 H new ATOM 567 N GLY A 40 -13.694 9.735 -1.509 1.00 0.00 N ATOM 568 CA GLY A 40 -13.233 10.288 -2.769 1.00 0.00 C ATOM 569 C GLY A 40 -12.248 9.378 -3.476 1.00 0.00 C ATOM 570 O GLY A 40 -11.529 8.600 -2.849 1.00 0.00 O ATOM 0 H GLY A 40 -14.695 9.546 -1.465 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -14.090 10.466 -3.419 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -12.764 11.255 -2.588 1.00 0.00 H new ATOM 574 N PRO A 41 -12.208 9.468 -4.813 1.00 0.00 N ATOM 575 CA PRO A 41 -11.308 8.653 -5.635 1.00 0.00 C ATOM 576 C PRO A 41 -9.846 9.053 -5.466 1.00 0.00 C ATOM 577 O PRO A 41 -9.519 9.916 -4.652 1.00 0.00 O ATOM 578 CB PRO A 41 -11.778 8.936 -7.064 1.00 0.00 C ATOM 579 CG PRO A 41 -12.416 10.281 -6.993 1.00 0.00 C ATOM 580 CD PRO A 41 -13.037 10.373 -5.627 1.00 0.00 C ATOM 0 HA PRO A 41 -11.348 7.599 -5.360 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -10.943 8.930 -7.764 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -12.485 8.180 -7.405 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -11.679 11.071 -7.141 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -13.169 10.397 -7.773 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -13.014 11.393 -5.243 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -14.081 10.060 -5.638 1.00 0.00 H new ATOM 588 N SER A 42 -8.971 8.419 -6.240 1.00 0.00 N ATOM 589 CA SER A 42 -7.543 8.707 -6.173 1.00 0.00 C ATOM 590 C SER A 42 -6.915 8.665 -7.563 1.00 0.00 C ATOM 591 O SER A 42 -7.344 7.901 -8.428 1.00 0.00 O ATOM 592 CB SER A 42 -6.842 7.706 -5.253 1.00 0.00 C ATOM 593 OG SER A 42 -5.692 8.280 -4.657 1.00 0.00 O ATOM 0 H SER A 42 -9.226 7.703 -6.920 1.00 0.00 H new ATOM 0 HA SER A 42 -7.418 9.711 -5.767 1.00 0.00 H new ATOM 0 HB2 SER A 42 -7.532 7.376 -4.476 1.00 0.00 H new ATOM 0 HB3 SER A 42 -6.557 6.821 -5.823 1.00 0.00 H new ATOM 0 HG SER A 42 -5.263 7.621 -4.072 1.00 0.00 H new ATOM 599 N SER A 43 -5.895 9.492 -7.770 1.00 0.00 N ATOM 600 CA SER A 43 -5.209 9.552 -9.055 1.00 0.00 C ATOM 601 C SER A 43 -5.057 8.158 -9.657 1.00 0.00 C ATOM 602 O SER A 43 -4.894 7.174 -8.937 1.00 0.00 O ATOM 603 CB SER A 43 -3.834 10.203 -8.893 1.00 0.00 C ATOM 604 OG SER A 43 -3.228 10.436 -10.153 1.00 0.00 O ATOM 0 H SER A 43 -5.526 10.129 -7.064 1.00 0.00 H new ATOM 0 HA SER A 43 -5.812 10.157 -9.732 1.00 0.00 H new ATOM 0 HB2 SER A 43 -3.936 11.146 -8.355 1.00 0.00 H new ATOM 0 HB3 SER A 43 -3.192 9.560 -8.291 1.00 0.00 H new ATOM 0 HG SER A 43 -2.351 10.854 -10.022 1.00 0.00 H new ATOM 610 N GLY A 44 -5.113 8.083 -10.983 1.00 0.00 N ATOM 611 CA GLY A 44 -4.980 6.807 -11.660 1.00 0.00 C ATOM 612 C GLY A 44 -3.569 6.257 -11.590 1.00 0.00 C ATOM 613 O GLY A 44 -3.403 5.041 -11.506 1.00 0.00 O ATOM 0 H GLY A 44 -5.248 8.884 -11.600 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -5.669 6.089 -11.214 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -5.271 6.921 -12.704 1.00 0.00 H new TER 617 GLY A 44 HETATM 618 ZN ZN A 201 -2.335 -0.224 1.050 1.00 0.00 ZN