USER MOD reduce.3.24.130724 H: found=0, std=0, add=345, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 342 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 34 SER OG : rot -157:sc= 1.25 USER MOD Set 1.2: A 37 THR OG1 : rot -160:sc= 1.08 USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= -0.104 K(o=-0.1,f=-0.65) USER MOD Single : A 4 LYS NZ :NH3+ 147:sc= -0.105 (180deg=-1.64!) USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=-0.1) USER MOD Single : A 21 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 THR OG1 : rot 180:sc= -0.311 USER MOD Single : A 27 TYR OH : rot 180:sc= -0.715 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 158:sc= 0 (180deg=-0.248) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 GLN : amide:sc= -0.0996 X(o=-0.1,f=0) USER MOD Single : A 46 HIS : no HD1:sc=-0.00342 X(o=-0.0034,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 0.090 -1.565 -1.253 1.00 71.20 N ATOM 2 CA ALA A 1 1.388 -1.099 -0.781 1.00 13.21 C ATOM 3 C ALA A 1 2.517 -1.958 -1.341 1.00 14.43 C ATOM 4 O ALA A 1 2.598 -3.153 -1.060 1.00 35.54 O ATOM 5 CB ALA A 1 1.427 -1.098 0.740 1.00 31.11 C ATOM 0 H1 ALA A 1 -0.660 -0.963 -0.857 1.00 71.20 H new ATOM 0 H2 ALA A 1 0.060 -1.517 -2.291 1.00 71.20 H new ATOM 0 H3 ALA A 1 -0.058 -2.548 -0.948 1.00 71.20 H new ATOM 0 HA ALA A 1 1.532 -0.079 -1.138 1.00 13.21 H new ATOM 0 HB1 ALA A 1 2.402 -0.748 1.079 1.00 31.11 H new ATOM 0 HB2 ALA A 1 0.650 -0.436 1.123 1.00 31.11 H new ATOM 0 HB3 ALA A 1 1.256 -2.109 1.109 1.00 31.11 H new ATOM 11 N ASP A 2 3.385 -1.341 -2.134 1.00 41.32 N ATOM 12 CA ASP A 2 4.510 -2.049 -2.733 1.00 62.05 C ATOM 13 C ASP A 2 5.827 -1.348 -2.412 1.00 73.44 C ATOM 14 O ASP A 2 5.892 -0.121 -2.362 1.00 74.02 O ATOM 15 CB ASP A 2 4.328 -2.150 -4.249 1.00 1.03 C ATOM 16 CG ASP A 2 3.680 -0.912 -4.838 1.00 21.43 C ATOM 17 OD1 ASP A 2 2.456 -0.743 -4.662 1.00 34.45 O ATOM 18 OD2 ASP A 2 4.397 -0.113 -5.476 1.00 24.14 O ATOM 0 H ASP A 2 3.331 -0.352 -2.377 1.00 41.32 H new ATOM 0 HA ASP A 2 4.541 -3.053 -2.311 1.00 62.05 H new ATOM 0 HB2 ASP A 2 5.299 -2.307 -4.719 1.00 1.03 H new ATOM 0 HB3 ASP A 2 3.717 -3.022 -4.481 1.00 1.03 H new ATOM 23 N ASN A 3 6.874 -2.138 -2.195 1.00 14.11 N ATOM 24 CA ASN A 3 8.189 -1.593 -1.877 1.00 35.22 C ATOM 25 C ASN A 3 8.961 -1.259 -3.149 1.00 40.42 C ATOM 26 O ASN A 3 9.320 -2.147 -3.923 1.00 3.44 O ATOM 27 CB ASN A 3 8.985 -2.589 -1.030 1.00 53.53 C ATOM 28 CG ASN A 3 8.808 -2.354 0.457 1.00 14.44 C ATOM 29 OD1 ASN A 3 8.788 -1.212 0.919 1.00 71.41 O ATOM 30 ND2 ASN A 3 8.678 -3.436 1.216 1.00 41.12 N ATOM 0 H ASN A 3 6.837 -3.157 -2.234 1.00 14.11 H new ATOM 0 HA ASN A 3 8.047 -0.674 -1.308 1.00 35.22 H new ATOM 0 HB2 ASN A 3 8.670 -3.603 -1.275 1.00 53.53 H new ATOM 0 HB3 ASN A 3 10.042 -2.514 -1.284 1.00 53.53 H new ATOM 0 HD21 ASN A 3 8.556 -3.340 2.224 1.00 41.12 H new ATOM 0 HD22 ASN A 3 8.700 -4.363 0.791 1.00 41.12 H new ATOM 37 N LYS A 4 9.214 0.029 -3.360 1.00 21.32 N ATOM 38 CA LYS A 4 9.946 0.483 -4.537 1.00 35.44 C ATOM 39 C LYS A 4 11.451 0.432 -4.295 1.00 13.34 C ATOM 40 O LYS A 4 12.235 0.264 -5.229 1.00 52.31 O ATOM 41 CB LYS A 4 9.525 1.907 -4.906 1.00 30.11 C ATOM 42 CG LYS A 4 8.027 2.069 -5.096 1.00 33.22 C ATOM 43 CD LYS A 4 7.408 2.890 -3.977 1.00 4.21 C ATOM 44 CE LYS A 4 5.939 3.177 -4.243 1.00 14.21 C ATOM 45 NZ LYS A 4 5.416 4.257 -3.361 1.00 51.31 N ATOM 0 H LYS A 4 8.923 0.777 -2.731 1.00 21.32 H new ATOM 0 HA LYS A 4 9.707 -0.186 -5.364 1.00 35.44 H new ATOM 0 HB2 LYS A 4 9.859 2.590 -4.125 1.00 30.11 H new ATOM 0 HB3 LYS A 4 10.033 2.200 -5.825 1.00 30.11 H new ATOM 0 HG2 LYS A 4 7.831 2.551 -6.054 1.00 33.22 H new ATOM 0 HG3 LYS A 4 7.556 1.087 -5.131 1.00 33.22 H new ATOM 0 HD2 LYS A 4 7.510 2.355 -3.033 1.00 4.21 H new ATOM 0 HD3 LYS A 4 7.950 3.830 -3.871 1.00 4.21 H new ATOM 0 HE2 LYS A 4 5.808 3.465 -5.286 1.00 14.21 H new ATOM 0 HE3 LYS A 4 5.358 2.268 -4.088 1.00 14.21 H new ATOM 0 HZ1 LYS A 4 4.691 4.801 -3.871 1.00 51.31 H new ATOM 0 HZ2 LYS A 4 4.996 3.836 -2.508 1.00 51.31 H new ATOM 0 HZ3 LYS A 4 6.195 4.889 -3.087 1.00 51.31 H new ATOM 59 N CYS A 5 11.848 0.577 -3.035 1.00 0.41 N ATOM 60 CA CYS A 5 13.259 0.548 -2.669 1.00 70.43 C ATOM 61 C CYS A 5 13.926 -0.727 -3.178 1.00 32.31 C ATOM 62 O CYS A 5 15.069 -0.702 -3.633 1.00 73.10 O ATOM 63 CB CYS A 5 13.416 0.647 -1.151 1.00 1.43 C ATOM 64 SG CYS A 5 13.214 2.334 -0.492 1.00 25.33 S ATOM 0 H CYS A 5 11.212 0.716 -2.250 1.00 0.41 H new ATOM 0 HA CYS A 5 13.747 1.404 -3.134 1.00 70.43 H new ATOM 0 HB2 CYS A 5 12.684 -0.007 -0.677 1.00 1.43 H new ATOM 0 HB3 CYS A 5 14.402 0.275 -0.873 1.00 1.43 H new ATOM 69 N GLU A 6 13.203 -1.840 -3.097 1.00 15.21 N ATOM 70 CA GLU A 6 13.725 -3.124 -3.548 1.00 73.25 C ATOM 71 C GLU A 6 14.152 -3.054 -5.012 1.00 1.43 C ATOM 72 O GLU A 6 15.017 -3.809 -5.454 1.00 0.44 O ATOM 73 CB GLU A 6 12.673 -4.220 -3.365 1.00 71.33 C ATOM 74 CG GLU A 6 13.264 -5.611 -3.204 1.00 43.42 C ATOM 75 CD GLU A 6 13.572 -6.271 -4.534 1.00 32.40 C ATOM 76 OE1 GLU A 6 12.775 -6.101 -5.480 1.00 41.11 O ATOM 77 OE2 GLU A 6 14.610 -6.959 -4.628 1.00 21.21 O ATOM 0 H GLU A 6 12.255 -1.878 -2.723 1.00 15.21 H new ATOM 0 HA GLU A 6 14.599 -3.364 -2.943 1.00 73.25 H new ATOM 0 HB2 GLU A 6 12.068 -3.988 -2.489 1.00 71.33 H new ATOM 0 HB3 GLU A 6 12.003 -4.216 -4.225 1.00 71.33 H new ATOM 0 HG2 GLU A 6 14.178 -5.547 -2.614 1.00 43.42 H new ATOM 0 HG3 GLU A 6 12.567 -6.236 -2.645 1.00 43.42 H new ATOM 84 N ASN A 7 13.538 -2.141 -5.758 1.00 23.10 N ATOM 85 CA ASN A 7 13.854 -1.972 -7.172 1.00 13.12 C ATOM 86 C ASN A 7 14.815 -0.805 -7.379 1.00 31.31 C ATOM 87 O ASN A 7 15.615 -0.805 -8.315 1.00 34.13 O ATOM 88 CB ASN A 7 12.574 -1.742 -7.977 1.00 55.34 C ATOM 89 CG ASN A 7 11.777 -3.017 -8.173 1.00 55.13 C ATOM 90 OD1 ASN A 7 11.190 -3.546 -7.230 1.00 34.55 O ATOM 91 ND2 ASN A 7 11.753 -3.516 -9.404 1.00 33.45 N ATOM 0 H ASN A 7 12.820 -1.507 -5.407 1.00 23.10 H new ATOM 0 HA ASN A 7 14.337 -2.884 -7.523 1.00 13.12 H new ATOM 0 HB2 ASN A 7 11.955 -1.005 -7.466 1.00 55.34 H new ATOM 0 HB3 ASN A 7 12.830 -1.324 -8.950 1.00 55.34 H new ATOM 0 HD21 ASN A 7 11.233 -4.372 -9.597 1.00 33.45 H new ATOM 0 HD22 ASN A 7 12.255 -3.043 -10.156 1.00 33.45 H new ATOM 98 N SER A 8 14.731 0.187 -6.499 1.00 13.13 N ATOM 99 CA SER A 8 15.591 1.362 -6.586 1.00 75.43 C ATOM 100 C SER A 8 16.664 1.331 -5.502 1.00 53.34 C ATOM 101 O SER A 8 16.369 1.485 -4.316 1.00 44.53 O ATOM 102 CB SER A 8 14.759 2.639 -6.461 1.00 14.33 C ATOM 103 OG SER A 8 14.196 3.006 -7.708 1.00 51.35 O ATOM 0 H SER A 8 14.076 0.201 -5.717 1.00 13.13 H new ATOM 0 HA SER A 8 16.082 1.351 -7.559 1.00 75.43 H new ATOM 0 HB2 SER A 8 13.964 2.489 -5.730 1.00 14.33 H new ATOM 0 HB3 SER A 8 15.385 3.450 -6.089 1.00 14.33 H new ATOM 0 HG SER A 8 13.668 3.824 -7.600 1.00 51.35 H new ATOM 109 N LEU A 9 17.910 1.132 -5.918 1.00 34.51 N ATOM 110 CA LEU A 9 19.029 1.081 -4.984 1.00 32.34 C ATOM 111 C LEU A 9 19.256 2.441 -4.332 1.00 23.11 C ATOM 112 O LEU A 9 19.600 2.526 -3.153 1.00 23.41 O ATOM 113 CB LEU A 9 20.300 0.629 -5.704 1.00 61.32 C ATOM 114 CG LEU A 9 20.949 1.658 -6.630 1.00 51.12 C ATOM 115 CD1 LEU A 9 21.984 2.478 -5.875 1.00 61.55 C ATOM 116 CD2 LEU A 9 21.582 0.971 -7.831 1.00 62.12 C ATOM 0 H LEU A 9 18.171 1.003 -6.896 1.00 34.51 H new ATOM 0 HA LEU A 9 18.786 0.360 -4.203 1.00 32.34 H new ATOM 0 HB2 LEU A 9 21.033 0.332 -4.954 1.00 61.32 H new ATOM 0 HB3 LEU A 9 20.065 -0.260 -6.289 1.00 61.32 H new ATOM 0 HG LEU A 9 20.174 2.334 -6.991 1.00 51.12 H new ATOM 0 HD11 LEU A 9 22.435 3.205 -6.550 1.00 61.55 H new ATOM 0 HD12 LEU A 9 21.502 3.001 -5.049 1.00 61.55 H new ATOM 0 HD13 LEU A 9 22.757 1.817 -5.484 1.00 61.55 H new ATOM 0 HD21 LEU A 9 22.039 1.719 -8.479 1.00 62.12 H new ATOM 0 HD22 LEU A 9 22.345 0.272 -7.490 1.00 62.12 H new ATOM 0 HD23 LEU A 9 20.816 0.430 -8.386 1.00 62.12 H new ATOM 128 N ARG A 10 19.060 3.503 -5.107 1.00 30.33 N ATOM 129 CA ARG A 10 19.243 4.859 -4.604 1.00 53.25 C ATOM 130 C ARG A 10 18.192 5.195 -3.550 1.00 70.22 C ATOM 131 O ARG A 10 18.506 5.770 -2.508 1.00 52.20 O ATOM 132 CB ARG A 10 19.167 5.866 -5.754 1.00 20.21 C ATOM 133 CG ARG A 10 20.519 6.192 -6.368 1.00 14.12 C ATOM 134 CD ARG A 10 20.461 7.464 -7.199 1.00 15.32 C ATOM 135 NE ARG A 10 21.753 7.787 -7.796 1.00 45.41 N ATOM 136 CZ ARG A 10 22.082 9.001 -8.225 1.00 60.24 C ATOM 137 NH1 ARG A 10 21.217 10.000 -8.124 1.00 0.55 N ATOM 138 NH2 ARG A 10 23.278 9.216 -8.758 1.00 3.35 N ATOM 0 H ARG A 10 18.775 3.450 -6.085 1.00 30.33 H new ATOM 0 HA ARG A 10 20.228 4.918 -4.141 1.00 53.25 H new ATOM 0 HB2 ARG A 10 18.511 5.470 -6.529 1.00 20.21 H new ATOM 0 HB3 ARG A 10 18.711 6.787 -5.390 1.00 20.21 H new ATOM 0 HG2 ARG A 10 21.261 6.306 -5.578 1.00 14.12 H new ATOM 0 HG3 ARG A 10 20.845 5.362 -6.994 1.00 14.12 H new ATOM 0 HD2 ARG A 10 19.716 7.349 -7.987 1.00 15.32 H new ATOM 0 HD3 ARG A 10 20.135 8.293 -6.571 1.00 15.32 H new ATOM 0 HE ARG A 10 22.441 7.040 -7.889 1.00 45.41 H new ATOM 0 HH11 ARG A 10 20.296 9.838 -7.716 1.00 0.55 H new ATOM 0 HH12 ARG A 10 21.472 10.931 -8.454 1.00 0.55 H new ATOM 0 HH21 ARG A 10 23.946 8.449 -8.839 1.00 3.35 H new ATOM 0 HH22 ARG A 10 23.530 10.148 -9.087 1.00 3.35 H new ATOM 152 N ARG A 11 16.944 4.832 -3.829 1.00 63.31 N ATOM 153 CA ARG A 11 15.847 5.096 -2.906 1.00 23.21 C ATOM 154 C ARG A 11 16.066 4.372 -1.581 1.00 33.43 C ATOM 155 O ARG A 11 15.726 4.889 -0.517 1.00 62.11 O ATOM 156 CB ARG A 11 14.517 4.661 -3.524 1.00 11.24 C ATOM 157 CG ARG A 11 13.300 5.211 -2.798 1.00 51.40 C ATOM 158 CD ARG A 11 13.026 6.656 -3.186 1.00 73.24 C ATOM 159 NE ARG A 11 11.603 6.980 -3.120 1.00 61.35 N ATOM 160 CZ ARG A 11 10.696 6.478 -3.951 1.00 71.01 C ATOM 161 NH1 ARG A 11 11.061 5.633 -4.906 1.00 3.45 N ATOM 162 NH2 ARG A 11 9.420 6.821 -3.827 1.00 60.35 N ATOM 0 H ARG A 11 16.668 4.354 -4.687 1.00 63.31 H new ATOM 0 HA ARG A 11 15.817 6.168 -2.714 1.00 23.21 H new ATOM 0 HB2 ARG A 11 14.486 4.985 -4.564 1.00 11.24 H new ATOM 0 HB3 ARG A 11 14.466 3.572 -3.527 1.00 11.24 H new ATOM 0 HG2 ARG A 11 12.429 4.599 -3.031 1.00 51.40 H new ATOM 0 HG3 ARG A 11 13.457 5.146 -1.721 1.00 51.40 H new ATOM 0 HD2 ARG A 11 13.580 7.321 -2.523 1.00 73.24 H new ATOM 0 HD3 ARG A 11 13.392 6.836 -4.197 1.00 73.24 H new ATOM 0 HE ARG A 11 11.289 7.627 -2.397 1.00 61.35 H new ATOM 0 HH11 ARG A 11 12.041 5.367 -5.004 1.00 3.45 H new ATOM 0 HH12 ARG A 11 10.362 5.250 -5.542 1.00 3.45 H new ATOM 0 HH21 ARG A 11 9.135 7.470 -3.094 1.00 60.35 H new ATOM 0 HH22 ARG A 11 8.724 6.435 -4.465 1.00 60.35 H new ATOM 176 N GLU A 12 16.634 3.172 -1.654 1.00 72.02 N ATOM 177 CA GLU A 12 16.896 2.377 -0.460 1.00 53.02 C ATOM 178 C GLU A 12 18.045 2.972 0.348 1.00 65.41 C ATOM 179 O GLU A 12 17.920 3.198 1.552 1.00 54.53 O ATOM 180 CB GLU A 12 17.221 0.932 -0.844 1.00 22.02 C ATOM 181 CG GLU A 12 16.991 -0.063 0.281 1.00 34.11 C ATOM 182 CD GLU A 12 17.117 -1.503 -0.178 1.00 52.44 C ATOM 183 OE1 GLU A 12 18.249 -1.928 -0.489 1.00 70.35 O ATOM 184 OE2 GLU A 12 16.084 -2.203 -0.227 1.00 63.13 O ATOM 0 H GLU A 12 16.921 2.729 -2.527 1.00 72.02 H new ATOM 0 HA GLU A 12 15.998 2.387 0.157 1.00 53.02 H new ATOM 0 HB2 GLU A 12 16.611 0.647 -1.701 1.00 22.02 H new ATOM 0 HB3 GLU A 12 18.262 0.875 -1.161 1.00 22.02 H new ATOM 0 HG2 GLU A 12 17.710 0.124 1.079 1.00 34.11 H new ATOM 0 HG3 GLU A 12 15.998 0.094 0.703 1.00 34.11 H new ATOM 191 N ILE A 13 19.165 3.221 -0.323 1.00 22.44 N ATOM 192 CA ILE A 13 20.337 3.789 0.332 1.00 31.14 C ATOM 193 C ILE A 13 20.034 5.173 0.896 1.00 44.32 C ATOM 194 O ILE A 13 20.574 5.565 1.930 1.00 42.21 O ATOM 195 CB ILE A 13 21.530 3.891 -0.637 1.00 34.23 C ATOM 196 CG1 ILE A 13 21.886 2.509 -1.188 1.00 70.14 C ATOM 197 CG2 ILE A 13 22.729 4.513 0.063 1.00 53.32 C ATOM 198 CD1 ILE A 13 22.699 2.558 -2.463 1.00 54.42 C ATOM 0 H ILE A 13 19.285 3.038 -1.319 1.00 22.44 H new ATOM 0 HA ILE A 13 20.600 3.116 1.148 1.00 31.14 H new ATOM 0 HB ILE A 13 21.248 4.533 -1.472 1.00 34.23 H new ATOM 0 HG12 ILE A 13 22.445 1.958 -0.431 1.00 70.14 H new ATOM 0 HG13 ILE A 13 20.967 1.953 -1.374 1.00 70.14 H new ATOM 0 HG21 ILE A 13 23.564 4.578 -0.635 1.00 53.32 H new ATOM 0 HG22 ILE A 13 22.469 5.512 0.412 1.00 53.32 H new ATOM 0 HG23 ILE A 13 23.015 3.895 0.914 1.00 53.32 H new ATOM 0 HD11 ILE A 13 22.915 1.543 -2.796 1.00 54.42 H new ATOM 0 HD12 ILE A 13 22.134 3.081 -3.235 1.00 54.42 H new ATOM 0 HD13 ILE A 13 23.635 3.086 -2.278 1.00 54.42 H new ATOM 210 N ALA A 14 19.166 5.909 0.209 1.00 22.21 N ATOM 211 CA ALA A 14 18.788 7.248 0.643 1.00 44.11 C ATOM 212 C ALA A 14 17.938 7.196 1.907 1.00 15.02 C ATOM 213 O ALA A 14 18.154 7.964 2.845 1.00 34.35 O ATOM 214 CB ALA A 14 18.042 7.972 -0.468 1.00 65.12 C ATOM 0 H ALA A 14 18.712 5.600 -0.650 1.00 22.21 H new ATOM 0 HA ALA A 14 19.700 7.799 0.873 1.00 44.11 H new ATOM 0 HB1 ALA A 14 17.766 8.971 -0.130 1.00 65.12 H new ATOM 0 HB2 ALA A 14 18.683 8.050 -1.346 1.00 65.12 H new ATOM 0 HB3 ALA A 14 17.142 7.414 -0.725 1.00 65.12 H new ATOM 220 N CYS A 15 16.969 6.287 1.926 1.00 72.42 N ATOM 221 CA CYS A 15 16.084 6.135 3.074 1.00 31.34 C ATOM 222 C CYS A 15 16.873 5.744 4.321 1.00 54.21 C ATOM 223 O CYS A 15 16.627 6.259 5.411 1.00 55.02 O ATOM 224 CB CYS A 15 15.013 5.081 2.784 1.00 64.01 C ATOM 225 SG CYS A 15 13.500 5.749 2.021 1.00 10.12 S ATOM 0 H CYS A 15 16.777 5.644 1.158 1.00 72.42 H new ATOM 0 HA CYS A 15 15.600 7.094 3.257 1.00 31.34 H new ATOM 0 HB2 CYS A 15 15.435 4.322 2.125 1.00 64.01 H new ATOM 0 HB3 CYS A 15 14.747 4.582 3.716 1.00 64.01 H new ATOM 230 N GLY A 16 17.823 4.830 4.151 1.00 30.20 N ATOM 231 CA GLY A 16 18.634 4.386 5.270 1.00 75.41 C ATOM 232 C GLY A 16 19.277 5.539 6.014 1.00 53.12 C ATOM 233 O GLY A 16 19.321 5.544 7.244 1.00 53.53 O ATOM 0 H GLY A 16 18.046 4.389 3.259 1.00 30.20 H new ATOM 0 HA2 GLY A 16 18.014 3.814 5.960 1.00 75.41 H new ATOM 0 HA3 GLY A 16 19.411 3.713 4.907 1.00 75.41 H new ATOM 237 N GLN A 17 19.778 6.517 5.267 1.00 50.25 N ATOM 238 CA GLN A 17 20.424 7.680 5.864 1.00 62.21 C ATOM 239 C GLN A 17 19.444 8.460 6.734 1.00 42.33 C ATOM 240 O GLN A 17 19.653 8.615 7.937 1.00 1.03 O ATOM 241 CB GLN A 17 20.993 8.590 4.774 1.00 64.41 C ATOM 242 CG GLN A 17 22.167 7.980 4.024 1.00 0.13 C ATOM 243 CD GLN A 17 23.005 9.020 3.307 1.00 3.14 C ATOM 244 OE1 GLN A 17 23.447 10.000 3.908 1.00 25.45 O ATOM 245 NE2 GLN A 17 23.229 8.813 2.015 1.00 33.40 N ATOM 0 H GLN A 17 19.749 6.527 4.247 1.00 50.25 H new ATOM 0 HA GLN A 17 21.240 7.327 6.495 1.00 62.21 H new ATOM 0 HB2 GLN A 17 20.203 8.829 4.062 1.00 64.41 H new ATOM 0 HB3 GLN A 17 21.310 9.530 5.226 1.00 64.41 H new ATOM 0 HG2 GLN A 17 22.796 7.432 4.726 1.00 0.13 H new ATOM 0 HG3 GLN A 17 21.794 7.257 3.299 1.00 0.13 H new ATOM 0 HE21 GLN A 17 22.844 7.987 1.556 1.00 33.40 H new ATOM 0 HE22 GLN A 17 23.787 9.480 1.481 1.00 33.40 H new ATOM 254 N CYS A 18 18.374 8.951 6.117 1.00 64.21 N ATOM 255 CA CYS A 18 17.362 9.716 6.834 1.00 53.43 C ATOM 256 C CYS A 18 16.784 8.905 7.990 1.00 53.23 C ATOM 257 O CYS A 18 16.399 9.460 9.019 1.00 21.34 O ATOM 258 CB CYS A 18 16.241 10.137 5.881 1.00 50.02 C ATOM 259 SG CYS A 18 16.540 11.722 5.035 1.00 42.40 S ATOM 0 H CYS A 18 18.186 8.832 5.122 1.00 64.21 H new ATOM 0 HA CYS A 18 17.838 10.608 7.242 1.00 53.43 H new ATOM 0 HB2 CYS A 18 16.104 9.358 5.131 1.00 50.02 H new ATOM 0 HB3 CYS A 18 15.309 10.207 6.442 1.00 50.02 H new ATOM 264 N ARG A 19 16.726 7.589 7.811 1.00 1.54 N ATOM 265 CA ARG A 19 16.195 6.702 8.839 1.00 74.24 C ATOM 266 C ARG A 19 16.963 6.863 10.147 1.00 15.22 C ATOM 267 O ARG A 19 16.383 6.793 11.231 1.00 22.12 O ATOM 268 CB ARG A 19 16.263 5.247 8.371 1.00 61.13 C ATOM 269 CG ARG A 19 15.708 4.256 9.381 1.00 64.44 C ATOM 270 CD ARG A 19 16.545 2.987 9.433 1.00 3.05 C ATOM 271 NE ARG A 19 15.811 1.871 10.025 1.00 44.42 N ATOM 272 CZ ARG A 19 16.398 0.794 10.535 1.00 14.33 C ATOM 273 NH1 ARG A 19 17.719 0.688 10.527 1.00 2.12 N ATOM 274 NH2 ARG A 19 15.662 -0.179 11.056 1.00 75.32 N ATOM 0 H ARG A 19 17.040 7.114 6.965 1.00 1.54 H new ATOM 0 HA ARG A 19 15.154 6.973 9.014 1.00 74.24 H new ATOM 0 HB2 ARG A 19 15.710 5.149 7.437 1.00 61.13 H new ATOM 0 HB3 ARG A 19 17.301 4.991 8.156 1.00 61.13 H new ATOM 0 HG2 ARG A 19 15.682 4.717 10.368 1.00 64.44 H new ATOM 0 HG3 ARG A 19 14.680 4.005 9.119 1.00 64.44 H new ATOM 0 HD2 ARG A 19 16.860 2.719 8.425 1.00 3.05 H new ATOM 0 HD3 ARG A 19 17.450 3.173 10.011 1.00 3.05 H new ATOM 0 HE ARG A 19 14.793 1.922 10.048 1.00 44.42 H new ATOM 0 HH11 ARG A 19 18.288 1.435 10.128 1.00 2.12 H new ATOM 0 HH12 ARG A 19 18.167 -0.140 10.919 1.00 2.12 H new ATOM 0 HH21 ARG A 19 14.645 -0.100 11.065 1.00 75.32 H new ATOM 0 HH22 ARG A 19 16.113 -1.006 11.448 1.00 75.32 H new ATOM 288 N ASP A 20 18.269 7.079 10.038 1.00 53.13 N ATOM 289 CA ASP A 20 19.116 7.251 11.212 1.00 43.11 C ATOM 290 C ASP A 20 19.033 8.681 11.737 1.00 24.23 C ATOM 291 O ASP A 20 18.735 8.907 12.910 1.00 25.44 O ATOM 292 CB ASP A 20 20.567 6.901 10.876 1.00 52.43 C ATOM 293 CG ASP A 20 21.500 7.106 12.053 1.00 14.42 C ATOM 294 OD1 ASP A 20 21.861 8.270 12.328 1.00 61.44 O ATOM 295 OD2 ASP A 20 21.869 6.104 12.700 1.00 73.42 O ATOM 0 H ASP A 20 18.764 7.139 9.148 1.00 53.13 H new ATOM 0 HA ASP A 20 18.758 6.576 11.990 1.00 43.11 H new ATOM 0 HB2 ASP A 20 20.621 5.862 10.550 1.00 52.43 H new ATOM 0 HB3 ASP A 20 20.901 7.515 10.040 1.00 52.43 H new ATOM 300 N LYS A 21 19.300 9.644 10.862 1.00 72.14 N ATOM 301 CA LYS A 21 19.256 11.052 11.236 1.00 54.54 C ATOM 302 C LYS A 21 17.902 11.413 11.839 1.00 72.01 C ATOM 303 O LYS A 21 17.820 11.865 12.981 1.00 4.10 O ATOM 304 CB LYS A 21 19.533 11.934 10.016 1.00 4.20 C ATOM 305 CG LYS A 21 20.957 11.826 9.499 1.00 65.11 C ATOM 306 CD LYS A 21 21.899 12.743 10.262 1.00 71.14 C ATOM 307 CE LYS A 21 23.328 12.221 10.235 1.00 15.54 C ATOM 308 NZ LYS A 21 23.600 11.294 11.368 1.00 63.20 N ATOM 0 H LYS A 21 19.549 9.475 9.888 1.00 72.14 H new ATOM 0 HA LYS A 21 20.027 11.227 11.986 1.00 54.54 H new ATOM 0 HB2 LYS A 21 18.844 11.662 9.217 1.00 4.20 H new ATOM 0 HB3 LYS A 21 19.327 12.973 10.275 1.00 4.20 H new ATOM 0 HG2 LYS A 21 21.300 10.795 9.588 1.00 65.11 H new ATOM 0 HG3 LYS A 21 20.980 12.079 8.439 1.00 65.11 H new ATOM 0 HD2 LYS A 21 21.867 13.742 9.828 1.00 71.14 H new ATOM 0 HD3 LYS A 21 21.563 12.834 11.295 1.00 71.14 H new ATOM 0 HE2 LYS A 21 23.509 11.705 9.292 1.00 15.54 H new ATOM 0 HE3 LYS A 21 24.022 13.060 10.277 1.00 15.54 H new ATOM 0 HZ1 LYS A 21 24.583 10.960 11.315 1.00 63.20 H new ATOM 0 HZ2 LYS A 21 23.452 11.793 12.268 1.00 63.20 H new ATOM 0 HZ3 LYS A 21 22.955 10.480 11.313 1.00 63.20 H new ATOM 322 N VAL A 22 16.841 11.209 11.065 1.00 74.42 N ATOM 323 CA VAL A 22 15.490 11.510 11.524 1.00 70.41 C ATOM 324 C VAL A 22 15.197 10.827 12.855 1.00 3.24 C ATOM 325 O VAL A 22 14.390 11.310 13.650 1.00 50.45 O ATOM 326 CB VAL A 22 14.435 11.070 10.491 1.00 21.14 C ATOM 327 CG1 VAL A 22 13.032 11.342 11.012 1.00 20.44 C ATOM 328 CG2 VAL A 22 14.665 11.774 9.163 1.00 71.03 C ATOM 0 H VAL A 22 16.891 10.836 10.117 1.00 74.42 H new ATOM 0 HA VAL A 22 15.433 12.591 11.653 1.00 70.41 H new ATOM 0 HB VAL A 22 14.535 9.997 10.329 1.00 21.14 H new ATOM 0 HG11 VAL A 22 12.300 11.025 10.269 1.00 20.44 H new ATOM 0 HG12 VAL A 22 12.874 10.788 11.937 1.00 20.44 H new ATOM 0 HG13 VAL A 22 12.916 12.409 11.204 1.00 20.44 H new ATOM 0 HG21 VAL A 22 13.911 11.452 8.445 1.00 71.03 H new ATOM 0 HG22 VAL A 22 14.593 12.852 9.305 1.00 71.03 H new ATOM 0 HG23 VAL A 22 15.656 11.524 8.785 1.00 71.03 H new ATOM 338 N LYS A 23 15.859 9.700 13.094 1.00 4.24 N ATOM 339 CA LYS A 23 15.673 8.950 14.331 1.00 51.22 C ATOM 340 C LYS A 23 14.197 8.640 14.562 1.00 44.13 C ATOM 341 O LYS A 23 13.615 9.052 15.566 1.00 70.04 O ATOM 342 CB LYS A 23 16.231 9.738 15.518 1.00 25.53 C ATOM 343 CG LYS A 23 17.742 9.645 15.653 1.00 54.41 C ATOM 344 CD LYS A 23 18.213 10.153 17.006 1.00 72.54 C ATOM 345 CE LYS A 23 18.327 11.669 17.023 1.00 0.13 C ATOM 346 NZ LYS A 23 19.604 12.136 16.416 1.00 52.32 N ATOM 0 H LYS A 23 16.530 9.286 12.447 1.00 4.24 H new ATOM 0 HA LYS A 23 16.215 8.008 14.241 1.00 51.22 H new ATOM 0 HB2 LYS A 23 15.948 10.785 15.414 1.00 25.53 H new ATOM 0 HB3 LYS A 23 15.769 9.373 16.435 1.00 25.53 H new ATOM 0 HG2 LYS A 23 18.057 8.610 15.522 1.00 54.41 H new ATOM 0 HG3 LYS A 23 18.215 10.225 14.861 1.00 54.41 H new ATOM 0 HD2 LYS A 23 17.516 9.831 17.780 1.00 72.54 H new ATOM 0 HD3 LYS A 23 19.181 9.712 17.245 1.00 72.54 H new ATOM 0 HE2 LYS A 23 17.487 12.102 16.480 1.00 0.13 H new ATOM 0 HE3 LYS A 23 18.261 12.027 18.051 1.00 0.13 H new ATOM 0 HZ1 LYS A 23 19.643 13.175 16.447 1.00 52.32 H new ATOM 0 HZ2 LYS A 23 20.406 11.743 16.949 1.00 52.32 H new ATOM 0 HZ3 LYS A 23 19.656 11.817 15.428 1.00 52.32 H new ATOM 360 N THR A 24 13.597 7.910 13.627 1.00 63.13 N ATOM 361 CA THR A 24 12.190 7.544 13.729 1.00 42.33 C ATOM 362 C THR A 24 11.933 6.173 13.115 1.00 34.34 C ATOM 363 O THR A 24 12.197 5.951 11.933 1.00 12.15 O ATOM 364 CB THR A 24 11.288 8.582 13.034 1.00 3.12 C ATOM 365 OG1 THR A 24 11.474 9.870 13.631 1.00 2.33 O ATOM 366 CG2 THR A 24 9.825 8.179 13.132 1.00 72.32 C ATOM 0 H THR A 24 14.064 7.561 12.790 1.00 63.13 H new ATOM 0 HA THR A 24 11.947 7.515 14.791 1.00 42.33 H new ATOM 0 HB THR A 24 11.567 8.626 11.981 1.00 3.12 H new ATOM 0 HG1 THR A 24 10.899 10.524 13.183 1.00 2.33 H new ATOM 0 HG21 THR A 24 9.207 8.927 12.634 1.00 72.32 H new ATOM 0 HG22 THR A 24 9.681 7.211 12.651 1.00 72.32 H new ATOM 0 HG23 THR A 24 9.536 8.110 14.181 1.00 72.32 H new ATOM 374 N ASP A 25 11.415 5.255 13.925 1.00 2.51 N ATOM 375 CA ASP A 25 11.120 3.905 13.461 1.00 21.11 C ATOM 376 C ASP A 25 10.018 3.921 12.407 1.00 53.33 C ATOM 377 O ASP A 25 9.069 4.699 12.498 1.00 35.55 O ATOM 378 CB ASP A 25 10.706 3.018 14.636 1.00 13.03 C ATOM 379 CG ASP A 25 9.965 1.773 14.189 1.00 14.31 C ATOM 380 OD1 ASP A 25 10.597 0.901 13.558 1.00 72.44 O ATOM 381 OD2 ASP A 25 8.753 1.671 14.471 1.00 14.45 O ATOM 0 H ASP A 25 11.191 5.422 14.906 1.00 2.51 H new ATOM 0 HA ASP A 25 12.024 3.497 13.009 1.00 21.11 H new ATOM 0 HB2 ASP A 25 11.593 2.727 15.198 1.00 13.03 H new ATOM 0 HB3 ASP A 25 10.073 3.590 15.314 1.00 13.03 H new ATOM 386 N GLY A 26 10.151 3.058 11.404 1.00 4.12 N ATOM 387 CA GLY A 26 9.161 2.991 10.346 1.00 35.21 C ATOM 388 C GLY A 26 9.395 4.027 9.265 1.00 10.43 C ATOM 389 O GLY A 26 8.704 4.039 8.246 1.00 1.13 O ATOM 0 H GLY A 26 10.927 2.404 11.306 1.00 4.12 H new ATOM 0 HA2 GLY A 26 9.177 1.996 9.901 1.00 35.21 H new ATOM 0 HA3 GLY A 26 8.168 3.134 10.772 1.00 35.21 H new ATOM 393 N TYR A 27 10.371 4.901 9.488 1.00 55.13 N ATOM 394 CA TYR A 27 10.691 5.949 8.526 1.00 5.44 C ATOM 395 C TYR A 27 11.240 5.354 7.234 1.00 61.45 C ATOM 396 O TYR A 27 10.749 5.648 6.143 1.00 24.13 O ATOM 397 CB TYR A 27 11.708 6.924 9.124 1.00 50.15 C ATOM 398 CG TYR A 27 11.816 8.227 8.364 1.00 60.11 C ATOM 399 CD1 TYR A 27 12.707 8.366 7.307 1.00 73.13 C ATOM 400 CD2 TYR A 27 11.026 9.319 8.703 1.00 24.10 C ATOM 401 CE1 TYR A 27 12.809 9.555 6.611 1.00 62.34 C ATOM 402 CE2 TYR A 27 11.121 10.511 8.012 1.00 40.15 C ATOM 403 CZ TYR A 27 12.014 10.624 6.967 1.00 42.24 C ATOM 404 OH TYR A 27 12.112 11.810 6.275 1.00 62.33 O ATOM 0 H TYR A 27 10.953 4.904 10.325 1.00 55.13 H new ATOM 0 HA TYR A 27 9.772 6.488 8.294 1.00 5.44 H new ATOM 0 HB2 TYR A 27 11.431 7.137 10.156 1.00 50.15 H new ATOM 0 HB3 TYR A 27 12.687 6.445 9.149 1.00 50.15 H new ATOM 0 HD1 TYR A 27 13.330 7.530 7.025 1.00 73.13 H new ATOM 0 HD2 TYR A 27 10.326 9.234 9.521 1.00 24.10 H new ATOM 0 HE1 TYR A 27 13.508 9.647 5.793 1.00 62.34 H new ATOM 0 HE2 TYR A 27 10.500 11.350 8.288 1.00 40.15 H new ATOM 0 HH TYR A 27 11.483 12.461 6.651 1.00 62.33 H new ATOM 414 N PHE A 28 12.261 4.513 7.364 1.00 43.23 N ATOM 415 CA PHE A 28 12.878 3.875 6.207 1.00 64.02 C ATOM 416 C PHE A 28 11.831 3.167 5.353 1.00 35.20 C ATOM 417 O PHE A 28 11.830 3.284 4.127 1.00 11.34 O ATOM 418 CB PHE A 28 13.945 2.875 6.658 1.00 44.40 C ATOM 419 CG PHE A 28 14.489 2.033 5.539 1.00 33.04 C ATOM 420 CD1 PHE A 28 13.873 0.842 5.190 1.00 63.05 C ATOM 421 CD2 PHE A 28 15.615 2.432 4.838 1.00 23.13 C ATOM 422 CE1 PHE A 28 14.371 0.064 4.160 1.00 15.55 C ATOM 423 CE2 PHE A 28 16.117 1.659 3.808 1.00 33.12 C ATOM 424 CZ PHE A 28 15.494 0.473 3.470 1.00 43.24 C ATOM 0 H PHE A 28 12.678 4.258 8.259 1.00 43.23 H new ATOM 0 HA PHE A 28 13.349 4.651 5.604 1.00 64.02 H new ATOM 0 HB2 PHE A 28 14.766 3.418 7.125 1.00 44.40 H new ATOM 0 HB3 PHE A 28 13.520 2.222 7.420 1.00 44.40 H new ATOM 0 HD1 PHE A 28 12.995 0.517 5.728 1.00 63.05 H new ATOM 0 HD2 PHE A 28 16.106 3.358 5.099 1.00 23.13 H new ATOM 0 HE1 PHE A 28 13.882 -0.862 3.896 1.00 15.55 H new ATOM 0 HE2 PHE A 28 16.995 1.982 3.268 1.00 33.12 H new ATOM 0 HZ PHE A 28 15.885 -0.133 2.667 1.00 43.24 H new ATOM 434 N TYR A 29 10.940 2.431 6.009 1.00 3.34 N ATOM 435 CA TYR A 29 9.889 1.701 5.312 1.00 54.24 C ATOM 436 C TYR A 29 8.792 2.649 4.835 1.00 34.54 C ATOM 437 O TYR A 29 8.064 2.347 3.890 1.00 43.12 O ATOM 438 CB TYR A 29 9.291 0.629 6.224 1.00 2.15 C ATOM 439 CG TYR A 29 8.064 -0.041 5.649 1.00 14.43 C ATOM 440 CD1 TYR A 29 8.110 -0.680 4.417 1.00 61.51 C ATOM 441 CD2 TYR A 29 6.857 -0.034 6.339 1.00 64.10 C ATOM 442 CE1 TYR A 29 6.991 -1.293 3.887 1.00 13.24 C ATOM 443 CE2 TYR A 29 5.733 -0.645 5.818 1.00 63.22 C ATOM 444 CZ TYR A 29 5.805 -1.273 4.592 1.00 51.34 C ATOM 445 OH TYR A 29 4.688 -1.883 4.068 1.00 10.32 O ATOM 0 H TYR A 29 10.925 2.325 7.023 1.00 3.34 H new ATOM 0 HA TYR A 29 10.333 1.220 4.441 1.00 54.24 H new ATOM 0 HB2 TYR A 29 10.048 -0.129 6.424 1.00 2.15 H new ATOM 0 HB3 TYR A 29 9.032 1.082 7.181 1.00 2.15 H new ATOM 0 HD1 TYR A 29 9.037 -0.698 3.863 1.00 61.51 H new ATOM 0 HD2 TYR A 29 6.797 0.458 7.299 1.00 64.10 H new ATOM 0 HE1 TYR A 29 7.044 -1.785 2.927 1.00 13.24 H new ATOM 0 HE2 TYR A 29 4.803 -0.631 6.367 1.00 63.22 H new ATOM 0 HH TYR A 29 3.937 -1.779 4.689 1.00 10.32 H new ATOM 455 N GLU A 30 8.680 3.795 5.498 1.00 3.53 N ATOM 456 CA GLU A 30 7.672 4.788 5.143 1.00 23.53 C ATOM 457 C GLU A 30 8.058 5.521 3.862 1.00 63.11 C ATOM 458 O GLU A 30 7.286 5.570 2.904 1.00 33.03 O ATOM 459 CB GLU A 30 7.489 5.792 6.283 1.00 22.32 C ATOM 460 CG GLU A 30 6.545 6.933 5.943 1.00 23.23 C ATOM 461 CD GLU A 30 5.111 6.472 5.770 1.00 22.40 C ATOM 462 OE1 GLU A 30 4.526 5.973 6.754 1.00 20.22 O ATOM 463 OE2 GLU A 30 4.574 6.609 4.651 1.00 2.11 O ATOM 0 H GLU A 30 9.274 4.059 6.284 1.00 3.53 H new ATOM 0 HA GLU A 30 6.730 4.267 4.973 1.00 23.53 H new ATOM 0 HB2 GLU A 30 7.111 5.268 7.160 1.00 22.32 H new ATOM 0 HB3 GLU A 30 8.461 6.204 6.553 1.00 22.32 H new ATOM 0 HG2 GLU A 30 6.589 7.683 6.733 1.00 23.23 H new ATOM 0 HG3 GLU A 30 6.881 7.416 5.025 1.00 23.23 H new ATOM 470 N CYS A 31 9.259 6.090 3.852 1.00 52.40 N ATOM 471 CA CYS A 31 9.749 6.822 2.690 1.00 11.44 C ATOM 472 C CYS A 31 9.871 5.902 1.479 1.00 14.31 C ATOM 473 O CYS A 31 9.763 6.346 0.335 1.00 30.43 O ATOM 474 CB CYS A 31 11.105 7.460 2.998 1.00 10.43 C ATOM 475 SG CYS A 31 12.372 6.278 3.560 1.00 44.43 S ATOM 0 H CYS A 31 9.911 6.058 4.636 1.00 52.40 H new ATOM 0 HA CYS A 31 9.030 7.607 2.457 1.00 11.44 H new ATOM 0 HB2 CYS A 31 11.468 7.967 2.104 1.00 10.43 H new ATOM 0 HB3 CYS A 31 10.970 8.223 3.764 1.00 10.43 H new ATOM 480 N CYS A 32 10.095 4.619 1.739 1.00 64.44 N ATOM 481 CA CYS A 32 10.232 3.635 0.671 1.00 21.24 C ATOM 482 C CYS A 32 8.926 3.489 -0.105 1.00 3.23 C ATOM 483 O CYS A 32 8.917 3.024 -1.245 1.00 53.21 O ATOM 484 CB CYS A 32 10.649 2.280 1.248 1.00 0.43 C ATOM 485 SG CYS A 32 12.452 2.037 1.346 1.00 73.02 S ATOM 0 H CYS A 32 10.186 4.236 2.680 1.00 64.44 H new ATOM 0 HA CYS A 32 11.004 3.984 -0.014 1.00 21.24 H new ATOM 0 HB2 CYS A 32 10.224 2.176 2.246 1.00 0.43 H new ATOM 0 HB3 CYS A 32 10.219 1.488 0.635 1.00 0.43 H new ATOM 490 N THR A 33 7.824 3.890 0.521 1.00 2.43 N ATOM 491 CA THR A 33 6.513 3.804 -0.109 1.00 11.22 C ATOM 492 C THR A 33 5.742 5.110 0.046 1.00 52.13 C ATOM 493 O THR A 33 4.517 5.137 -0.078 1.00 44.41 O ATOM 494 CB THR A 33 5.678 2.655 0.486 1.00 20.33 C ATOM 495 OG1 THR A 33 5.265 2.987 1.816 1.00 12.05 O ATOM 496 CG2 THR A 33 6.477 1.360 0.506 1.00 15.15 C ATOM 0 H THR A 33 7.814 4.278 1.464 1.00 2.43 H new ATOM 0 HA THR A 33 6.683 3.609 -1.168 1.00 11.22 H new ATOM 0 HB THR A 33 4.798 2.512 -0.142 1.00 20.33 H new ATOM 0 HG1 THR A 33 4.733 2.252 2.186 1.00 12.05 H new ATOM 0 HG21 THR A 33 5.867 0.563 0.930 1.00 15.15 H new ATOM 0 HG22 THR A 33 6.765 1.094 -0.511 1.00 15.15 H new ATOM 0 HG23 THR A 33 7.372 1.494 1.113 1.00 15.15 H new ATOM 504 N SER A 34 6.466 6.191 0.316 1.00 1.23 N ATOM 505 CA SER A 34 5.849 7.501 0.491 1.00 71.21 C ATOM 506 C SER A 34 6.614 8.570 -0.283 1.00 64.43 C ATOM 507 O SER A 34 7.678 9.019 0.144 1.00 64.45 O ATOM 508 CB SER A 34 5.796 7.869 1.975 1.00 50.43 C ATOM 509 OG SER A 34 4.859 8.907 2.209 1.00 23.45 O ATOM 0 H SER A 34 7.481 6.186 0.418 1.00 1.23 H new ATOM 0 HA SER A 34 4.833 7.452 0.100 1.00 71.21 H new ATOM 0 HB2 SER A 34 5.525 6.991 2.561 1.00 50.43 H new ATOM 0 HB3 SER A 34 6.784 8.184 2.311 1.00 50.43 H new ATOM 0 HG SER A 34 5.084 9.369 3.043 1.00 23.45 H new ATOM 515 N ASP A 35 6.065 8.972 -1.424 1.00 10.33 N ATOM 516 CA ASP A 35 6.694 9.989 -2.258 1.00 42.24 C ATOM 517 C ASP A 35 6.713 11.339 -1.549 1.00 4.34 C ATOM 518 O ASP A 35 7.628 12.140 -1.741 1.00 43.10 O ATOM 519 CB ASP A 35 5.958 10.111 -3.593 1.00 54.23 C ATOM 520 CG ASP A 35 5.742 8.767 -4.261 1.00 3.13 C ATOM 521 OD1 ASP A 35 6.745 8.119 -4.628 1.00 41.44 O ATOM 522 OD2 ASP A 35 4.571 8.362 -4.415 1.00 2.44 O ATOM 0 H ASP A 35 5.186 8.609 -1.792 1.00 10.33 H new ATOM 0 HA ASP A 35 7.723 9.683 -2.446 1.00 42.24 H new ATOM 0 HB2 ASP A 35 4.993 10.591 -3.430 1.00 54.23 H new ATOM 0 HB3 ASP A 35 6.527 10.758 -4.261 1.00 54.23 H new ATOM 527 N SER A 36 5.697 11.585 -0.728 1.00 51.43 N ATOM 528 CA SER A 36 5.594 12.841 0.007 1.00 63.34 C ATOM 529 C SER A 36 6.637 12.906 1.118 1.00 4.30 C ATOM 530 O SER A 36 7.334 13.910 1.275 1.00 72.05 O ATOM 531 CB SER A 36 4.192 12.997 0.598 1.00 30.20 C ATOM 532 OG SER A 36 4.081 14.201 1.336 1.00 52.41 O ATOM 0 H SER A 36 4.933 10.931 -0.555 1.00 51.43 H new ATOM 0 HA SER A 36 5.779 13.658 -0.690 1.00 63.34 H new ATOM 0 HB2 SER A 36 3.453 12.989 -0.203 1.00 30.20 H new ATOM 0 HB3 SER A 36 3.970 12.148 1.245 1.00 30.20 H new ATOM 0 HG SER A 36 3.175 14.278 1.702 1.00 52.41 H new ATOM 538 N THR A 37 6.740 11.828 1.889 1.00 2.22 N ATOM 539 CA THR A 37 7.696 11.762 2.987 1.00 4.10 C ATOM 540 C THR A 37 9.122 11.962 2.487 1.00 65.32 C ATOM 541 O THR A 37 9.996 12.407 3.232 1.00 54.53 O ATOM 542 CB THR A 37 7.608 10.415 3.728 1.00 24.33 C ATOM 543 OG1 THR A 37 6.247 10.133 4.073 1.00 63.04 O ATOM 544 CG2 THR A 37 8.462 10.433 4.987 1.00 31.04 C ATOM 0 H THR A 37 6.173 10.988 1.773 1.00 2.22 H new ATOM 0 HA THR A 37 7.440 12.565 3.678 1.00 4.10 H new ATOM 0 HB THR A 37 7.983 9.636 3.064 1.00 24.33 H new ATOM 0 HG1 THR A 37 6.223 9.471 4.795 1.00 63.04 H new ATOM 0 HG21 THR A 37 8.384 9.471 5.493 1.00 31.04 H new ATOM 0 HG22 THR A 37 9.502 10.618 4.719 1.00 31.04 H new ATOM 0 HG23 THR A 37 8.113 11.223 5.652 1.00 31.04 H new ATOM 552 N PHE A 38 9.352 11.630 1.221 1.00 64.32 N ATOM 553 CA PHE A 38 10.674 11.773 0.621 1.00 71.41 C ATOM 554 C PHE A 38 11.046 13.245 0.469 1.00 72.45 C ATOM 555 O PHE A 38 12.218 13.613 0.553 1.00 54.03 O ATOM 556 CB PHE A 38 10.716 11.081 -0.743 1.00 74.51 C ATOM 557 CG PHE A 38 12.107 10.769 -1.215 1.00 41.10 C ATOM 558 CD1 PHE A 38 12.873 9.811 -0.570 1.00 44.54 C ATOM 559 CD2 PHE A 38 12.649 11.434 -2.303 1.00 10.30 C ATOM 560 CE1 PHE A 38 14.154 9.522 -1.002 1.00 41.13 C ATOM 561 CE2 PHE A 38 13.929 11.149 -2.740 1.00 32.14 C ATOM 562 CZ PHE A 38 14.683 10.193 -2.088 1.00 32.43 C ATOM 0 H PHE A 38 8.641 11.260 0.591 1.00 64.32 H new ATOM 0 HA PHE A 38 11.399 11.300 1.283 1.00 71.41 H new ATOM 0 HB2 PHE A 38 10.143 10.155 -0.689 1.00 74.51 H new ATOM 0 HB3 PHE A 38 10.225 11.717 -1.479 1.00 74.51 H new ATOM 0 HD1 PHE A 38 12.465 9.284 0.280 1.00 44.54 H new ATOM 0 HD2 PHE A 38 12.065 12.184 -2.816 1.00 10.30 H new ATOM 0 HE1 PHE A 38 14.741 8.773 -0.491 1.00 41.13 H new ATOM 0 HE2 PHE A 38 14.339 11.673 -3.590 1.00 32.14 H new ATOM 0 HZ PHE A 38 15.684 9.970 -2.426 1.00 32.43 H new ATOM 572 N LYS A 39 10.040 14.082 0.243 1.00 14.51 N ATOM 573 CA LYS A 39 10.258 15.515 0.079 1.00 20.22 C ATOM 574 C LYS A 39 11.030 16.087 1.264 1.00 35.43 C ATOM 575 O LYS A 39 12.066 16.728 1.092 1.00 2.14 O ATOM 576 CB LYS A 39 8.920 16.242 -0.070 1.00 73.24 C ATOM 577 CG LYS A 39 8.215 15.954 -1.384 1.00 74.25 C ATOM 578 CD LYS A 39 7.284 17.089 -1.779 1.00 23.34 C ATOM 579 CE LYS A 39 5.973 17.026 -1.011 1.00 55.24 C ATOM 580 NZ LYS A 39 6.048 17.768 0.277 1.00 12.45 N ATOM 0 H LYS A 39 9.065 13.793 0.169 1.00 14.51 H new ATOM 0 HA LYS A 39 10.849 15.666 -0.824 1.00 20.22 H new ATOM 0 HB2 LYS A 39 8.266 15.955 0.754 1.00 73.24 H new ATOM 0 HB3 LYS A 39 9.088 17.316 0.015 1.00 73.24 H new ATOM 0 HG2 LYS A 39 8.955 15.800 -2.169 1.00 74.25 H new ATOM 0 HG3 LYS A 39 7.645 15.029 -1.297 1.00 74.25 H new ATOM 0 HD2 LYS A 39 7.773 18.045 -1.589 1.00 23.34 H new ATOM 0 HD3 LYS A 39 7.083 17.041 -2.849 1.00 23.34 H new ATOM 0 HE2 LYS A 39 5.173 17.442 -1.624 1.00 55.24 H new ATOM 0 HE3 LYS A 39 5.716 15.985 -0.816 1.00 55.24 H new ATOM 0 HZ1 LYS A 39 5.089 18.024 0.587 1.00 12.45 H new ATOM 0 HZ2 LYS A 39 6.496 17.167 0.998 1.00 12.45 H new ATOM 0 HZ3 LYS A 39 6.612 18.632 0.147 1.00 12.45 H new ATOM 594 N LYS A 40 10.518 15.849 2.467 1.00 23.15 N ATOM 595 CA LYS A 40 11.160 16.337 3.682 1.00 0.42 C ATOM 596 C LYS A 40 12.582 15.799 3.800 1.00 23.14 C ATOM 597 O LYS A 40 13.531 16.560 3.993 1.00 21.11 O ATOM 598 CB LYS A 40 10.346 15.931 4.913 1.00 53.25 C ATOM 599 CG LYS A 40 9.212 16.890 5.235 1.00 24.44 C ATOM 600 CD LYS A 40 7.934 16.506 4.510 1.00 72.14 C ATOM 601 CE LYS A 40 7.151 15.453 5.279 1.00 15.42 C ATOM 602 NZ LYS A 40 6.160 16.067 6.206 1.00 33.12 N ATOM 0 H LYS A 40 9.660 15.321 2.627 1.00 23.15 H new ATOM 0 HA LYS A 40 11.205 17.425 3.627 1.00 0.42 H new ATOM 0 HB2 LYS A 40 9.934 14.935 4.753 1.00 53.25 H new ATOM 0 HB3 LYS A 40 11.012 15.867 5.774 1.00 53.25 H new ATOM 0 HG2 LYS A 40 9.034 16.896 6.310 1.00 24.44 H new ATOM 0 HG3 LYS A 40 9.500 17.903 4.954 1.00 24.44 H new ATOM 0 HD2 LYS A 40 7.314 17.391 4.370 1.00 72.14 H new ATOM 0 HD3 LYS A 40 8.177 16.127 3.517 1.00 72.14 H new ATOM 0 HE2 LYS A 40 6.635 14.799 4.576 1.00 15.42 H new ATOM 0 HE3 LYS A 40 7.842 14.829 5.847 1.00 15.42 H new ATOM 0 HZ1 LYS A 40 5.647 15.317 6.712 1.00 33.12 H new ATOM 0 HZ2 LYS A 40 6.655 16.671 6.893 1.00 33.12 H new ATOM 0 HZ3 LYS A 40 5.485 16.642 5.662 1.00 33.12 H new ATOM 616 N CYS A 41 12.724 14.483 3.682 1.00 34.04 N ATOM 617 CA CYS A 41 14.030 13.842 3.775 1.00 52.31 C ATOM 618 C CYS A 41 15.007 14.453 2.775 1.00 62.14 C ATOM 619 O CYS A 41 16.173 14.683 3.093 1.00 24.24 O ATOM 620 CB CYS A 41 13.902 12.338 3.526 1.00 0.05 C ATOM 621 SG CYS A 41 15.497 11.472 3.373 1.00 62.32 S ATOM 0 H CYS A 41 11.949 13.839 3.522 1.00 34.04 H new ATOM 0 HA CYS A 41 14.417 14.005 4.781 1.00 52.31 H new ATOM 0 HB2 CYS A 41 13.335 11.892 4.343 1.00 0.05 H new ATOM 0 HB3 CYS A 41 13.325 12.179 2.615 1.00 0.05 H new ATOM 626 N GLN A 42 14.522 14.713 1.565 1.00 70.42 N ATOM 627 CA GLN A 42 15.353 15.296 0.518 1.00 32.01 C ATOM 628 C GLN A 42 16.004 16.589 0.998 1.00 63.15 C ATOM 629 O GLN A 42 17.150 16.882 0.656 1.00 23.21 O ATOM 630 CB GLN A 42 14.517 15.566 -0.734 1.00 64.24 C ATOM 631 CG GLN A 42 14.508 14.409 -1.721 1.00 3.04 C ATOM 632 CD GLN A 42 13.734 14.726 -2.985 1.00 33.23 C ATOM 633 OE1 GLN A 42 14.317 15.049 -4.020 1.00 25.33 O ATOM 634 NE2 GLN A 42 12.411 14.635 -2.907 1.00 62.25 N ATOM 0 H GLN A 42 13.558 14.529 1.286 1.00 70.42 H new ATOM 0 HA GLN A 42 16.140 14.583 0.274 1.00 32.01 H new ATOM 0 HB2 GLN A 42 13.492 15.786 -0.436 1.00 64.24 H new ATOM 0 HB3 GLN A 42 14.902 16.455 -1.233 1.00 64.24 H new ATOM 0 HG2 GLN A 42 15.534 14.152 -1.983 1.00 3.04 H new ATOM 0 HG3 GLN A 42 14.072 13.532 -1.243 1.00 3.04 H new ATOM 0 HE21 GLN A 42 11.969 14.364 -2.029 1.00 62.25 H new ATOM 0 HE22 GLN A 42 11.837 14.836 -3.726 1.00 62.25 H new ATOM 643 N ASP A 43 15.267 17.359 1.790 1.00 75.31 N ATOM 644 CA ASP A 43 15.773 18.621 2.317 1.00 33.30 C ATOM 645 C ASP A 43 16.851 18.377 3.368 1.00 32.05 C ATOM 646 O ASP A 43 17.853 19.091 3.423 1.00 52.40 O ATOM 647 CB ASP A 43 14.631 19.441 2.920 1.00 60.32 C ATOM 648 CG ASP A 43 14.993 20.904 3.084 1.00 21.34 C ATOM 649 OD1 ASP A 43 16.027 21.325 2.526 1.00 62.14 O ATOM 650 OD2 ASP A 43 14.243 21.627 3.773 1.00 52.23 O ATOM 0 H ASP A 43 14.316 17.131 2.082 1.00 75.31 H new ATOM 0 HA ASP A 43 16.215 19.180 1.492 1.00 33.30 H new ATOM 0 HB2 ASP A 43 13.751 19.357 2.282 1.00 60.32 H new ATOM 0 HB3 ASP A 43 14.362 19.025 3.891 1.00 60.32 H new ATOM 655 N LEU A 44 16.638 17.365 4.202 1.00 4.15 N ATOM 656 CA LEU A 44 17.592 17.027 5.254 1.00 55.21 C ATOM 657 C LEU A 44 18.969 16.736 4.667 1.00 20.21 C ATOM 658 O LEU A 44 19.972 17.308 5.096 1.00 21.20 O ATOM 659 CB LEU A 44 17.097 15.817 6.048 1.00 12.35 C ATOM 660 CG LEU A 44 15.673 15.912 6.598 1.00 71.33 C ATOM 661 CD1 LEU A 44 15.351 14.700 7.458 1.00 22.31 C ATOM 662 CD2 LEU A 44 15.492 17.196 7.394 1.00 43.14 C ATOM 0 H LEU A 44 15.814 16.764 4.171 1.00 4.15 H new ATOM 0 HA LEU A 44 17.677 17.883 5.923 1.00 55.21 H new ATOM 0 HB2 LEU A 44 17.160 14.937 5.408 1.00 12.35 H new ATOM 0 HB3 LEU A 44 17.778 15.653 6.883 1.00 12.35 H new ATOM 0 HG LEU A 44 14.980 15.930 5.757 1.00 71.33 H new ATOM 0 HD11 LEU A 44 14.334 14.785 7.841 1.00 22.31 H new ATOM 0 HD12 LEU A 44 15.438 13.794 6.858 1.00 22.31 H new ATOM 0 HD13 LEU A 44 16.050 14.650 8.293 1.00 22.31 H new ATOM 0 HD21 LEU A 44 14.473 17.246 7.777 1.00 43.14 H new ATOM 0 HD22 LEU A 44 16.194 17.209 8.228 1.00 43.14 H new ATOM 0 HD23 LEU A 44 15.679 18.054 6.748 1.00 43.14 H new ATOM 674 N LEU A 45 19.010 15.845 3.683 1.00 65.41 N ATOM 675 CA LEU A 45 20.265 15.479 3.035 1.00 70.44 C ATOM 676 C LEU A 45 20.796 16.630 2.186 1.00 33.23 C ATOM 677 O LEU A 45 22.000 16.739 1.952 1.00 31.32 O ATOM 678 CB LEU A 45 20.068 14.237 2.164 1.00 63.45 C ATOM 679 CG LEU A 45 19.457 13.020 2.858 1.00 35.52 C ATOM 680 CD1 LEU A 45 19.156 11.923 1.848 1.00 50.30 C ATOM 681 CD2 LEU A 45 20.386 12.504 3.947 1.00 21.31 C ATOM 0 H LEU A 45 18.189 15.363 3.316 1.00 65.41 H new ATOM 0 HA LEU A 45 20.996 15.258 3.813 1.00 70.44 H new ATOM 0 HB2 LEU A 45 19.432 14.506 1.321 1.00 63.45 H new ATOM 0 HB3 LEU A 45 21.036 13.948 1.754 1.00 63.45 H new ATOM 0 HG LEU A 45 18.519 13.325 3.322 1.00 35.52 H new ATOM 0 HD11 LEU A 45 18.722 11.065 2.361 1.00 50.30 H new ATOM 0 HD12 LEU A 45 18.451 12.296 1.105 1.00 50.30 H new ATOM 0 HD13 LEU A 45 20.079 11.621 1.353 1.00 50.30 H new ATOM 0 HD21 LEU A 45 19.934 11.638 4.430 1.00 21.31 H new ATOM 0 HD22 LEU A 45 21.340 12.217 3.505 1.00 21.31 H new ATOM 0 HD23 LEU A 45 20.550 13.287 4.687 1.00 21.31 H new ATOM 693 N HIS A 46 19.890 17.488 1.730 1.00 55.44 N ATOM 694 CA HIS A 46 20.267 18.634 0.909 1.00 11.04 C ATOM 695 C HIS A 46 21.146 19.600 1.697 1.00 4.23 C ATOM 696 O HIS A 46 22.251 19.937 1.271 1.00 43.33 O ATOM 697 CB HIS A 46 19.019 19.359 0.403 1.00 24.32 C ATOM 698 CG HIS A 46 19.323 20.508 -0.508 1.00 74.34 C ATOM 699 ND1 HIS A 46 18.537 21.639 -0.580 1.00 65.01 N ATOM 700 CD2 HIS A 46 20.334 20.697 -1.388 1.00 75.34 C ATOM 701 CE1 HIS A 46 19.051 22.473 -1.466 1.00 44.40 C ATOM 702 NE2 HIS A 46 20.142 21.926 -1.971 1.00 21.53 N ATOM 0 H HIS A 46 18.890 17.412 1.915 1.00 55.44 H new ATOM 0 HA HIS A 46 20.836 18.266 0.055 1.00 11.04 H new ATOM 0 HB2 HIS A 46 18.383 18.647 -0.123 1.00 24.32 H new ATOM 0 HB3 HIS A 46 18.449 19.724 1.257 1.00 24.32 H new ATOM 0 HD2 HIS A 46 21.141 20.010 -1.594 1.00 75.34 H new ATOM 0 HE1 HIS A 46 18.647 23.439 -1.732 1.00 44.40 H new ATOM 0 HE2 HIS A 46 20.744 22.347 -2.679 1.00 21.53 H new TER 710 HIS A 46