USER MOD reduce.3.24.130724 H: found=0, std=0, add=447, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 446 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 12 CYS SG : rot 153:sc= -4.83! USER MOD Set 1.2: A 15 CYS SG : rot -144:sc= 0.149 USER MOD Set 1.3: A 36 CYS SG : rot 150:sc= -0.231 USER MOD Set 1.4: A 39 CYS SG : rot 80:sc= -6.18! USER MOD Set 2.1: A 28 CYS SG : rot 164:sc= -5.89! USER MOD Set 2.2: A 31 CYS SG : rot 90:sc= 0.221 USER MOD Set 2.3: A 56 CYS SG : rot 180:sc= 0.0489 USER MOD Set 2.4: A 59 CYS SG : rot 98:sc= 0.23 USER MOD Set 3.1: A 20 SER OG : rot 180:sc= -0.311 USER MOD Set 3.2: A 22 THR OG1 : rot 180:sc= 0.109 USER MOD Single : A 7 ASN : amide:sc= -0.0011 X(o=-0.0011,f=0.075) USER MOD Single : A 10 GLN : amide:sc= -4.2 K(o=-4.2,f=-0.65) USER MOD Single : A 11 ASN : amide:sc= -6.17! K(o=-6.2!,f=-2.4) USER MOD Single : A 13 MET CE :methyl 161:sc= -4.24! (180deg=-6.16!) USER MOD Single : A 17 LYS NZ :NH3+ -150:sc= -3.2! (180deg=-4.25!) USER MOD Single : A 26 HIS : no HE2:sc= -1.8 K(o=-1.8,f=-3.4!) USER MOD Single : A 27 HIS : no HE2:sc= -10.7! C(o=-11!,f=-11!) USER MOD Single : A 30 GLN : amide:sc= -2.4! K(o=-2.4!,f=-0.6) USER MOD Single : A 33 ASN : amide:sc= -3.19! C(o=-3.2!,f=-13!) USER MOD Single : A 40 SER OG : rot -179:sc= -0.352 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 ASN : amide:sc= -1.91! K(o=-1.9!,f=-0.65) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0.123 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ -156:sc= 0 (180deg=-0.016) USER MOD Single : A 61 ASN : amide:sc= -15.8! C(o=-16!,f=-20!) USER MOD Single : A 64 GLN : amide:sc= -0.694 X(o=-0.69,f=-0.35) USER MOD ----------------------------------------------------------------- ATOM 73 N ALA A 4 7.838 -3.898 -2.113 1.00 0.00 N ATOM 74 CA ALA A 4 8.271 -3.727 -3.533 1.00 0.00 C ATOM 75 C ALA A 4 9.766 -3.398 -3.607 1.00 0.00 C ATOM 76 O ALA A 4 10.547 -4.135 -4.174 1.00 0.00 O ATOM 77 CB ALA A 4 7.440 -2.558 -4.064 1.00 0.00 C ATOM 0 HA ALA A 4 8.121 -4.636 -4.116 1.00 0.00 H new ATOM 0 HB1 ALA A 4 7.701 -2.370 -5.105 1.00 0.00 H new ATOM 0 HB2 ALA A 4 6.380 -2.804 -3.994 1.00 0.00 H new ATOM 0 HB3 ALA A 4 7.646 -1.667 -3.471 1.00 0.00 H new ATOM 83 N GLU A 5 10.168 -2.299 -3.033 1.00 0.00 N ATOM 84 CA GLU A 5 11.610 -1.923 -3.068 1.00 0.00 C ATOM 85 C GLU A 5 11.908 -0.905 -1.971 1.00 0.00 C ATOM 86 O GLU A 5 12.867 -1.027 -1.236 1.00 0.00 O ATOM 87 CB GLU A 5 11.823 -1.292 -4.441 1.00 0.00 C ATOM 88 CG GLU A 5 13.296 -1.405 -4.827 1.00 0.00 C ATOM 89 CD GLU A 5 13.696 -2.880 -4.910 1.00 0.00 C ATOM 90 OE1 GLU A 5 12.808 -3.709 -5.034 1.00 0.00 O ATOM 91 OE2 GLU A 5 14.883 -3.156 -4.849 1.00 0.00 O ATOM 0 H GLU A 5 9.561 -1.644 -2.541 1.00 0.00 H new ATOM 0 HA GLU A 5 12.264 -2.780 -2.905 1.00 0.00 H new ATOM 0 HB2 GLU A 5 11.201 -1.792 -5.184 1.00 0.00 H new ATOM 0 HB3 GLU A 5 11.519 -0.245 -4.424 1.00 0.00 H new ATOM 0 HG2 GLU A 5 13.469 -0.917 -5.786 1.00 0.00 H new ATOM 0 HG3 GLU A 5 13.915 -0.891 -4.092 1.00 0.00 H new ATOM 98 N ASP A 6 11.084 0.097 -1.863 1.00 0.00 N ATOM 99 CA ASP A 6 11.293 1.135 -0.818 1.00 0.00 C ATOM 100 C ASP A 6 12.650 1.825 -0.989 1.00 0.00 C ATOM 101 O ASP A 6 13.685 1.264 -0.692 1.00 0.00 O ATOM 102 CB ASP A 6 11.232 0.382 0.510 1.00 0.00 C ATOM 103 CG ASP A 6 11.489 1.353 1.662 1.00 0.00 C ATOM 104 OD1 ASP A 6 10.601 2.133 1.962 1.00 0.00 O ATOM 105 OD2 ASP A 6 12.571 1.301 2.222 1.00 0.00 O ATOM 0 H ASP A 6 10.269 0.243 -2.458 1.00 0.00 H new ATOM 0 HA ASP A 6 10.542 1.923 -0.877 1.00 0.00 H new ATOM 0 HB2 ASP A 6 10.256 -0.088 0.628 1.00 0.00 H new ATOM 0 HB3 ASP A 6 11.974 -0.416 0.521 1.00 0.00 H new ATOM 110 N ASN A 7 12.629 3.051 -1.455 1.00 0.00 N ATOM 111 CA ASN A 7 13.888 3.846 -1.648 1.00 0.00 C ATOM 112 C ASN A 7 14.570 3.497 -2.973 1.00 0.00 C ATOM 113 O ASN A 7 15.696 3.882 -3.216 1.00 0.00 O ATOM 114 CB ASN A 7 14.799 3.498 -0.468 1.00 0.00 C ATOM 115 CG ASN A 7 15.652 4.715 -0.105 1.00 0.00 C ATOM 116 OD1 ASN A 7 16.032 5.485 -0.965 1.00 0.00 O ATOM 117 ND2 ASN A 7 15.970 4.922 1.144 1.00 0.00 N ATOM 0 H ASN A 7 11.776 3.545 -1.715 1.00 0.00 H new ATOM 0 HA ASN A 7 13.669 4.913 -1.684 1.00 0.00 H new ATOM 0 HB2 ASN A 7 14.200 3.192 0.390 1.00 0.00 H new ATOM 0 HB3 ASN A 7 15.440 2.655 -0.726 1.00 0.00 H new ATOM 0 HD21 ASN A 7 16.538 5.730 1.399 1.00 0.00 H new ATOM 0 HD22 ASN A 7 15.651 4.275 1.865 1.00 0.00 H new ATOM 124 N GLU A 8 13.905 2.781 -3.834 1.00 0.00 N ATOM 125 CA GLU A 8 14.538 2.431 -5.138 1.00 0.00 C ATOM 126 C GLU A 8 13.500 2.414 -6.268 1.00 0.00 C ATOM 127 O GLU A 8 13.818 2.106 -7.401 1.00 0.00 O ATOM 128 CB GLU A 8 15.132 1.039 -4.930 1.00 0.00 C ATOM 129 CG GLU A 8 16.656 1.120 -5.022 1.00 0.00 C ATOM 130 CD GLU A 8 17.172 -0.005 -5.920 1.00 0.00 C ATOM 131 OE1 GLU A 8 16.523 -1.036 -5.976 1.00 0.00 O ATOM 132 OE2 GLU A 8 18.208 0.183 -6.536 1.00 0.00 O ATOM 0 H GLU A 8 12.959 2.425 -3.695 1.00 0.00 H new ATOM 0 HA GLU A 8 15.294 3.161 -5.429 1.00 0.00 H new ATOM 0 HB2 GLU A 8 14.835 0.646 -3.957 1.00 0.00 H new ATOM 0 HB3 GLU A 8 14.747 0.351 -5.682 1.00 0.00 H new ATOM 0 HG2 GLU A 8 16.956 2.088 -5.424 1.00 0.00 H new ATOM 0 HG3 GLU A 8 17.096 1.038 -4.028 1.00 0.00 H new ATOM 139 N VAL A 9 12.268 2.748 -5.984 1.00 0.00 N ATOM 140 CA VAL A 9 11.239 2.752 -7.065 1.00 0.00 C ATOM 141 C VAL A 9 10.281 3.932 -6.897 1.00 0.00 C ATOM 142 O VAL A 9 9.149 3.770 -6.488 1.00 0.00 O ATOM 143 CB VAL A 9 10.478 1.441 -6.916 1.00 0.00 C ATOM 144 CG1 VAL A 9 9.338 1.406 -7.937 1.00 0.00 C ATOM 145 CG2 VAL A 9 11.431 0.270 -7.165 1.00 0.00 C ATOM 0 H VAL A 9 11.932 3.016 -5.059 1.00 0.00 H new ATOM 0 HA VAL A 9 11.700 2.849 -8.048 1.00 0.00 H new ATOM 0 HB VAL A 9 10.068 1.362 -5.909 1.00 0.00 H new ATOM 0 HG11 VAL A 9 8.788 0.470 -7.837 1.00 0.00 H new ATOM 0 HG12 VAL A 9 8.664 2.244 -7.759 1.00 0.00 H new ATOM 0 HG13 VAL A 9 9.749 1.479 -8.944 1.00 0.00 H new ATOM 0 HG21 VAL A 9 10.889 -0.669 -7.059 1.00 0.00 H new ATOM 0 HG22 VAL A 9 11.839 0.341 -8.173 1.00 0.00 H new ATOM 0 HG23 VAL A 9 12.245 0.303 -6.441 1.00 0.00 H new ATOM 155 N GLN A 10 10.720 5.113 -7.225 1.00 0.00 N ATOM 156 CA GLN A 10 9.828 6.298 -7.100 1.00 0.00 C ATOM 157 C GLN A 10 9.102 6.519 -8.427 1.00 0.00 C ATOM 158 O GLN A 10 9.180 7.574 -9.024 1.00 0.00 O ATOM 159 CB GLN A 10 10.764 7.466 -6.788 1.00 0.00 C ATOM 160 CG GLN A 10 11.283 7.333 -5.354 1.00 0.00 C ATOM 161 CD GLN A 10 12.689 6.727 -5.368 1.00 0.00 C ATOM 162 OE1 GLN A 10 13.671 7.440 -5.299 1.00 0.00 O ATOM 163 NE2 GLN A 10 12.829 5.432 -5.450 1.00 0.00 N ATOM 0 H GLN A 10 11.658 5.310 -7.574 1.00 0.00 H new ATOM 0 HA GLN A 10 9.068 6.182 -6.328 1.00 0.00 H new ATOM 0 HB2 GLN A 10 11.599 7.475 -7.489 1.00 0.00 H new ATOM 0 HB3 GLN A 10 10.236 8.412 -6.909 1.00 0.00 H new ATOM 0 HG2 GLN A 10 11.303 8.310 -4.872 1.00 0.00 H new ATOM 0 HG3 GLN A 10 10.611 6.703 -4.771 1.00 0.00 H new ATOM 0 HE21 GLN A 10 12.006 4.833 -5.508 1.00 0.00 H new ATOM 0 HE22 GLN A 10 13.762 5.019 -5.456 1.00 0.00 H new ATOM 172 N ASN A 11 8.412 5.517 -8.899 1.00 0.00 N ATOM 173 CA ASN A 11 7.694 5.642 -10.195 1.00 0.00 C ATOM 174 C ASN A 11 6.760 4.438 -10.396 1.00 0.00 C ATOM 175 O ASN A 11 7.186 3.301 -10.334 1.00 0.00 O ATOM 176 CB ASN A 11 8.812 5.636 -11.239 1.00 0.00 C ATOM 177 CG ASN A 11 8.369 6.430 -12.460 1.00 0.00 C ATOM 178 OD1 ASN A 11 9.029 7.364 -12.870 1.00 0.00 O ATOM 179 ND2 ASN A 11 7.267 6.094 -13.061 1.00 0.00 N ATOM 0 H ASN A 11 8.315 4.612 -8.438 1.00 0.00 H new ATOM 0 HA ASN A 11 7.073 6.535 -10.255 1.00 0.00 H new ATOM 0 HB2 ASN A 11 9.719 6.070 -10.819 1.00 0.00 H new ATOM 0 HB3 ASN A 11 9.052 4.612 -11.525 1.00 0.00 H new ATOM 0 HD21 ASN A 11 6.953 6.615 -13.880 1.00 0.00 H new ATOM 0 HD22 ASN A 11 6.716 5.309 -12.714 1.00 0.00 H new ATOM 186 N CYS A 12 5.494 4.671 -10.632 1.00 0.00 N ATOM 187 CA CYS A 12 4.554 3.528 -10.829 1.00 0.00 C ATOM 188 C CYS A 12 5.159 2.497 -11.788 1.00 0.00 C ATOM 189 O CYS A 12 6.007 2.809 -12.600 1.00 0.00 O ATOM 190 CB CYS A 12 3.290 4.150 -11.427 1.00 0.00 C ATOM 191 SG CYS A 12 2.221 2.845 -12.083 1.00 0.00 S ATOM 0 H CYS A 12 5.073 5.598 -10.696 1.00 0.00 H new ATOM 0 HA CYS A 12 4.345 3.002 -9.897 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.758 4.721 -10.666 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.557 4.848 -12.220 1.00 0.00 H new ATOM 0 HG CYS A 12 0.983 3.241 -12.052 1.00 0.00 H new ATOM 197 N MET A 13 4.726 1.270 -11.694 1.00 0.00 N ATOM 198 CA MET A 13 5.268 0.207 -12.590 1.00 0.00 C ATOM 199 C MET A 13 4.433 0.113 -13.870 1.00 0.00 C ATOM 200 O MET A 13 4.951 -0.097 -14.948 1.00 0.00 O ATOM 201 CB MET A 13 5.148 -1.085 -11.779 1.00 0.00 C ATOM 202 CG MET A 13 6.506 -1.436 -11.167 1.00 0.00 C ATOM 203 SD MET A 13 7.320 -2.686 -12.189 1.00 0.00 S ATOM 204 CE MET A 13 7.114 -1.843 -13.774 1.00 0.00 C ATOM 0 H MET A 13 4.017 0.955 -11.032 1.00 0.00 H new ATOM 0 HA MET A 13 6.295 0.408 -12.896 1.00 0.00 H new ATOM 0 HB2 MET A 13 4.404 -0.964 -10.992 1.00 0.00 H new ATOM 0 HB3 MET A 13 4.806 -1.898 -12.420 1.00 0.00 H new ATOM 0 HG2 MET A 13 7.128 -0.544 -11.100 1.00 0.00 H new ATOM 0 HG3 MET A 13 6.374 -1.810 -10.152 1.00 0.00 H new ATOM 0 HE1 MET A 13 7.820 -2.251 -14.497 1.00 0.00 H new ATOM 0 HE2 MET A 13 6.097 -1.992 -14.136 1.00 0.00 H new ATOM 0 HE3 MET A 13 7.301 -0.777 -13.646 1.00 0.00 H new ATOM 214 N ALA A 14 3.143 0.264 -13.757 1.00 0.00 N ATOM 215 CA ALA A 14 2.275 0.179 -14.966 1.00 0.00 C ATOM 216 C ALA A 14 2.175 1.548 -15.647 1.00 0.00 C ATOM 217 O ALA A 14 2.754 1.771 -16.692 1.00 0.00 O ATOM 218 CB ALA A 14 0.911 -0.267 -14.442 1.00 0.00 C ATOM 0 H ALA A 14 2.652 0.442 -12.881 1.00 0.00 H new ATOM 0 HA ALA A 14 2.669 -0.512 -15.711 1.00 0.00 H new ATOM 0 HB1 ALA A 14 0.212 -0.354 -15.274 1.00 0.00 H new ATOM 0 HB2 ALA A 14 1.009 -1.234 -13.948 1.00 0.00 H new ATOM 0 HB3 ALA A 14 0.537 0.468 -13.729 1.00 0.00 H new ATOM 224 N CYS A 15 1.456 2.468 -15.066 1.00 0.00 N ATOM 225 CA CYS A 15 1.338 3.817 -15.689 1.00 0.00 C ATOM 226 C CYS A 15 2.732 4.348 -16.013 1.00 0.00 C ATOM 227 O CYS A 15 2.948 5.000 -17.015 1.00 0.00 O ATOM 228 CB CYS A 15 0.658 4.692 -14.635 1.00 0.00 C ATOM 229 SG CYS A 15 -1.128 4.707 -14.923 1.00 0.00 S ATOM 0 H CYS A 15 0.947 2.346 -14.191 1.00 0.00 H new ATOM 0 HA CYS A 15 0.769 3.801 -16.619 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.873 4.310 -13.637 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.053 5.707 -14.680 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.602 5.886 -14.647 1.00 0.00 H new ATOM 235 N GLY A 16 3.683 4.059 -15.169 1.00 0.00 N ATOM 236 CA GLY A 16 5.075 4.529 -15.419 1.00 0.00 C ATOM 237 C GLY A 16 5.175 6.031 -15.147 1.00 0.00 C ATOM 238 O GLY A 16 5.974 6.726 -15.743 1.00 0.00 O ATOM 0 H GLY A 16 3.556 3.516 -14.315 1.00 0.00 H new ATOM 0 HA2 GLY A 16 5.771 3.988 -14.779 1.00 0.00 H new ATOM 0 HA3 GLY A 16 5.360 4.318 -16.450 1.00 0.00 H new ATOM 242 N LYS A 17 4.375 6.538 -14.249 1.00 0.00 N ATOM 243 CA LYS A 17 4.432 7.997 -13.941 1.00 0.00 C ATOM 244 C LYS A 17 5.419 8.272 -12.801 1.00 0.00 C ATOM 245 O LYS A 17 5.613 7.454 -11.924 1.00 0.00 O ATOM 246 CB LYS A 17 3.010 8.370 -13.525 1.00 0.00 C ATOM 247 CG LYS A 17 2.699 7.759 -12.156 1.00 0.00 C ATOM 248 CD LYS A 17 1.340 8.260 -11.656 1.00 0.00 C ATOM 249 CE LYS A 17 1.208 9.766 -11.905 1.00 0.00 C ATOM 250 NZ LYS A 17 2.393 10.380 -11.238 1.00 0.00 N ATOM 0 H LYS A 17 3.686 6.007 -13.716 1.00 0.00 H new ATOM 0 HA LYS A 17 4.775 8.581 -14.795 1.00 0.00 H new ATOM 0 HB2 LYS A 17 2.905 9.454 -13.483 1.00 0.00 H new ATOM 0 HB3 LYS A 17 2.297 8.009 -14.266 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.691 6.671 -12.227 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.479 8.026 -11.443 1.00 0.00 H new ATOM 0 HD2 LYS A 17 0.538 7.728 -12.167 1.00 0.00 H new ATOM 0 HD3 LYS A 17 1.235 8.049 -10.592 1.00 0.00 H new ATOM 0 HE2 LYS A 17 1.198 9.989 -12.972 1.00 0.00 H new ATOM 0 HE3 LYS A 17 0.278 10.153 -11.489 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 2.151 11.339 -10.915 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 2.672 9.799 -10.422 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 3.183 10.431 -11.912 1.00 0.00 H new ATOM 264 N GLY A 18 6.039 9.422 -12.805 1.00 0.00 N ATOM 265 CA GLY A 18 7.009 9.755 -11.722 1.00 0.00 C ATOM 266 C GLY A 18 6.256 10.324 -10.517 1.00 0.00 C ATOM 267 O GLY A 18 5.845 11.467 -10.510 1.00 0.00 O ATOM 0 H GLY A 18 5.915 10.146 -13.513 1.00 0.00 H new ATOM 0 HA2 GLY A 18 7.563 8.863 -11.429 1.00 0.00 H new ATOM 0 HA3 GLY A 18 7.739 10.480 -12.083 1.00 0.00 H new ATOM 271 N PHE A 19 6.069 9.525 -9.504 1.00 0.00 N ATOM 272 CA PHE A 19 5.337 9.993 -8.290 1.00 0.00 C ATOM 273 C PHE A 19 5.702 11.441 -7.943 1.00 0.00 C ATOM 274 O PHE A 19 6.744 11.941 -8.318 1.00 0.00 O ATOM 275 CB PHE A 19 5.784 9.044 -7.180 1.00 0.00 C ATOM 276 CG PHE A 19 5.264 7.662 -7.483 1.00 0.00 C ATOM 277 CD1 PHE A 19 3.946 7.498 -7.920 1.00 0.00 C ATOM 278 CD2 PHE A 19 6.098 6.548 -7.334 1.00 0.00 C ATOM 279 CE1 PHE A 19 3.460 6.222 -8.210 1.00 0.00 C ATOM 280 CE2 PHE A 19 5.610 5.270 -7.624 1.00 0.00 C ATOM 281 CZ PHE A 19 4.289 5.108 -8.061 1.00 0.00 C ATOM 0 H PHE A 19 6.394 8.559 -9.463 1.00 0.00 H new ATOM 0 HA PHE A 19 4.257 9.983 -8.438 1.00 0.00 H new ATOM 0 HB2 PHE A 19 6.872 9.031 -7.110 1.00 0.00 H new ATOM 0 HB3 PHE A 19 5.407 9.386 -6.216 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.304 8.359 -8.033 1.00 0.00 H new ATOM 0 HD2 PHE A 19 7.116 6.675 -6.996 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.443 6.096 -8.550 1.00 0.00 H new ATOM 0 HE2 PHE A 19 6.251 4.408 -7.511 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.911 4.121 -8.283 1.00 0.00 H new ATOM 291 N SER A 20 4.841 12.110 -7.222 1.00 0.00 N ATOM 292 CA SER A 20 5.115 13.524 -6.831 1.00 0.00 C ATOM 293 C SER A 20 4.257 13.901 -5.621 1.00 0.00 C ATOM 294 O SER A 20 4.004 13.091 -4.751 1.00 0.00 O ATOM 295 CB SER A 20 4.714 14.359 -8.047 1.00 0.00 C ATOM 296 OG SER A 20 3.298 14.481 -8.086 1.00 0.00 O ATOM 0 H SER A 20 3.954 11.735 -6.885 1.00 0.00 H new ATOM 0 HA SER A 20 6.157 13.684 -6.555 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.174 15.346 -7.993 1.00 0.00 H new ATOM 0 HB3 SER A 20 5.075 13.888 -8.961 1.00 0.00 H new ATOM 0 HG SER A 20 3.037 15.017 -8.864 1.00 0.00 H new ATOM 302 N VAL A 21 3.803 15.122 -5.557 1.00 0.00 N ATOM 303 CA VAL A 21 2.955 15.537 -4.403 1.00 0.00 C ATOM 304 C VAL A 21 1.472 15.328 -4.731 1.00 0.00 C ATOM 305 O VAL A 21 0.662 15.089 -3.857 1.00 0.00 O ATOM 306 CB VAL A 21 3.258 17.022 -4.192 1.00 0.00 C ATOM 307 CG1 VAL A 21 2.339 17.575 -3.100 1.00 0.00 C ATOM 308 CG2 VAL A 21 4.714 17.185 -3.756 1.00 0.00 C ATOM 0 H VAL A 21 3.981 15.848 -6.251 1.00 0.00 H new ATOM 0 HA VAL A 21 3.166 14.952 -3.508 1.00 0.00 H new ATOM 0 HB VAL A 21 3.091 17.565 -5.122 1.00 0.00 H new ATOM 0 HG11 VAL A 21 2.552 18.633 -2.947 1.00 0.00 H new ATOM 0 HG12 VAL A 21 1.299 17.454 -3.404 1.00 0.00 H new ATOM 0 HG13 VAL A 21 2.511 17.032 -2.171 1.00 0.00 H new ATOM 0 HG21 VAL A 21 4.932 18.242 -3.605 1.00 0.00 H new ATOM 0 HG22 VAL A 21 4.877 16.644 -2.824 1.00 0.00 H new ATOM 0 HG23 VAL A 21 5.372 16.785 -4.528 1.00 0.00 H new ATOM 318 N THR A 22 1.113 15.425 -5.983 1.00 0.00 N ATOM 319 CA THR A 22 -0.318 15.242 -6.370 1.00 0.00 C ATOM 320 C THR A 22 -0.608 13.776 -6.706 1.00 0.00 C ATOM 321 O THR A 22 -1.699 13.436 -7.121 1.00 0.00 O ATOM 322 CB THR A 22 -0.518 16.119 -7.610 1.00 0.00 C ATOM 323 OG1 THR A 22 0.739 16.609 -8.059 1.00 0.00 O ATOM 324 CG2 THR A 22 -1.432 17.296 -7.264 1.00 0.00 C ATOM 0 H THR A 22 1.749 15.623 -6.756 1.00 0.00 H new ATOM 0 HA THR A 22 -0.991 15.518 -5.558 1.00 0.00 H new ATOM 0 HB THR A 22 -0.976 15.524 -8.400 1.00 0.00 H new ATOM 0 HG1 THR A 22 0.607 17.168 -8.853 1.00 0.00 H new ATOM 0 HG21 THR A 22 -1.573 17.919 -8.147 1.00 0.00 H new ATOM 0 HG22 THR A 22 -2.398 16.920 -6.927 1.00 0.00 H new ATOM 0 HG23 THR A 22 -0.977 17.889 -6.471 1.00 0.00 H new ATOM 332 N VAL A 23 0.346 12.904 -6.539 1.00 0.00 N ATOM 333 CA VAL A 23 0.095 11.470 -6.860 1.00 0.00 C ATOM 334 C VAL A 23 0.715 10.562 -5.799 1.00 0.00 C ATOM 335 O VAL A 23 1.731 10.877 -5.210 1.00 0.00 O ATOM 336 CB VAL A 23 0.760 11.236 -8.216 1.00 0.00 C ATOM 337 CG1 VAL A 23 0.633 9.757 -8.594 1.00 0.00 C ATOM 338 CG2 VAL A 23 0.071 12.096 -9.278 1.00 0.00 C ATOM 0 H VAL A 23 1.283 13.119 -6.197 1.00 0.00 H new ATOM 0 HA VAL A 23 -0.971 11.243 -6.884 1.00 0.00 H new ATOM 0 HB VAL A 23 1.814 11.509 -8.158 1.00 0.00 H new ATOM 0 HG11 VAL A 23 1.106 9.587 -9.561 1.00 0.00 H new ATOM 0 HG12 VAL A 23 1.123 9.145 -7.837 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -0.421 9.486 -8.653 1.00 0.00 H new ATOM 0 HG21 VAL A 23 0.545 11.929 -10.245 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.983 11.824 -9.339 1.00 0.00 H new ATOM 0 HG23 VAL A 23 0.159 13.148 -9.007 1.00 0.00 H new ATOM 348 N ARG A 24 0.113 9.432 -5.559 1.00 0.00 N ATOM 349 CA ARG A 24 0.663 8.490 -4.546 1.00 0.00 C ATOM 350 C ARG A 24 1.127 7.209 -5.237 1.00 0.00 C ATOM 351 O ARG A 24 0.631 6.846 -6.285 1.00 0.00 O ATOM 352 CB ARG A 24 -0.506 8.199 -3.605 1.00 0.00 C ATOM 353 CG ARG A 24 -0.905 9.478 -2.869 1.00 0.00 C ATOM 354 CD ARG A 24 -1.265 9.143 -1.419 1.00 0.00 C ATOM 355 NE ARG A 24 -0.373 10.001 -0.590 1.00 0.00 N ATOM 356 CZ ARG A 24 -0.778 11.175 -0.193 1.00 0.00 C ATOM 357 NH1 ARG A 24 -1.782 11.757 -0.791 1.00 0.00 N ATOM 358 NH2 ARG A 24 -0.181 11.767 0.805 1.00 0.00 N ATOM 0 H ARG A 24 -0.740 9.119 -6.023 1.00 0.00 H new ATOM 0 HA ARG A 24 1.521 8.899 -4.012 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -1.354 7.814 -4.171 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -0.225 7.428 -2.888 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -0.085 10.196 -2.895 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -1.754 9.946 -3.367 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -2.315 9.353 -1.215 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -1.104 8.086 -1.207 1.00 0.00 H new ATOM 0 HE ARG A 24 0.557 9.669 -0.332 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -2.250 11.293 -1.569 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -2.098 12.675 -0.480 1.00 0.00 H new ATOM 0 HH21 ARG A 24 0.602 11.311 1.274 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -0.497 12.685 1.116 1.00 0.00 H new ATOM 372 N ARG A 25 2.072 6.520 -4.664 1.00 0.00 N ATOM 373 CA ARG A 25 2.555 5.265 -5.303 1.00 0.00 C ATOM 374 C ARG A 25 2.053 4.044 -4.532 1.00 0.00 C ATOM 375 O ARG A 25 2.749 3.494 -3.702 1.00 0.00 O ATOM 376 CB ARG A 25 4.080 5.345 -5.239 1.00 0.00 C ATOM 377 CG ARG A 25 4.528 5.347 -3.780 1.00 0.00 C ATOM 378 CD ARG A 25 5.371 6.594 -3.503 1.00 0.00 C ATOM 379 NE ARG A 25 5.403 6.710 -2.020 1.00 0.00 N ATOM 380 CZ ARG A 25 4.983 7.802 -1.441 1.00 0.00 C ATOM 381 NH1 ARG A 25 3.795 8.268 -1.710 1.00 0.00 N ATOM 382 NH2 ARG A 25 5.753 8.435 -0.599 1.00 0.00 N ATOM 0 H ARG A 25 2.529 6.769 -3.787 1.00 0.00 H new ATOM 0 HA ARG A 25 2.193 5.164 -6.326 1.00 0.00 H new ATOM 0 HB2 ARG A 25 4.522 4.499 -5.765 1.00 0.00 H new ATOM 0 HB3 ARG A 25 4.429 6.249 -5.739 1.00 0.00 H new ATOM 0 HG2 ARG A 25 3.659 5.330 -3.122 1.00 0.00 H new ATOM 0 HG3 ARG A 25 5.108 4.449 -3.566 1.00 0.00 H new ATOM 0 HD2 ARG A 25 6.376 6.491 -3.913 1.00 0.00 H new ATOM 0 HD3 ARG A 25 4.929 7.480 -3.960 1.00 0.00 H new ATOM 0 HE ARG A 25 5.753 5.936 -1.456 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.194 7.779 -2.373 1.00 0.00 H new ATOM 0 HH12 ARG A 25 3.467 9.121 -1.257 1.00 0.00 H new ATOM 0 HH21 ARG A 25 6.685 8.077 -0.392 1.00 0.00 H new ATOM 0 HH22 ARG A 25 5.423 9.288 -0.148 1.00 0.00 H new ATOM 396 N HIS A 26 0.852 3.614 -4.800 1.00 0.00 N ATOM 397 CA HIS A 26 0.317 2.424 -4.081 1.00 0.00 C ATOM 398 C HIS A 26 0.942 1.153 -4.656 1.00 0.00 C ATOM 399 O HIS A 26 0.841 0.879 -5.835 1.00 0.00 O ATOM 400 CB HIS A 26 -1.192 2.450 -4.323 1.00 0.00 C ATOM 401 CG HIS A 26 -1.771 3.712 -3.741 1.00 0.00 C ATOM 402 ND1 HIS A 26 -2.576 3.706 -2.613 1.00 0.00 N ATOM 403 CD2 HIS A 26 -1.669 5.027 -4.121 1.00 0.00 C ATOM 404 CE1 HIS A 26 -2.923 4.981 -2.355 1.00 0.00 C ATOM 405 NE2 HIS A 26 -2.396 5.826 -3.246 1.00 0.00 N ATOM 0 H HIS A 26 0.220 4.033 -5.482 1.00 0.00 H new ATOM 0 HA HIS A 26 0.547 2.440 -3.016 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -1.401 2.400 -5.392 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -1.660 1.578 -3.866 1.00 0.00 H new ATOM 0 HD1 HIS A 26 -2.855 2.885 -2.076 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -1.109 5.387 -4.971 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -3.550 5.284 -1.529 1.00 0.00 H new ATOM 413 N HIS A 27 1.599 0.382 -3.835 1.00 0.00 N ATOM 414 CA HIS A 27 2.238 -0.861 -4.346 1.00 0.00 C ATOM 415 C HIS A 27 1.263 -2.043 -4.264 1.00 0.00 C ATOM 416 O HIS A 27 0.585 -2.236 -3.273 1.00 0.00 O ATOM 417 CB HIS A 27 3.458 -1.083 -3.439 1.00 0.00 C ATOM 418 CG HIS A 27 3.842 -2.540 -3.431 1.00 0.00 C ATOM 419 ND1 HIS A 27 3.376 -3.418 -2.465 1.00 0.00 N ATOM 420 CD2 HIS A 27 4.637 -3.287 -4.264 1.00 0.00 C ATOM 421 CE1 HIS A 27 3.888 -4.631 -2.738 1.00 0.00 C ATOM 422 NE2 HIS A 27 4.666 -4.608 -3.824 1.00 0.00 N ATOM 0 H HIS A 27 1.720 0.558 -2.838 1.00 0.00 H new ATOM 0 HA HIS A 27 2.525 -0.777 -5.394 1.00 0.00 H new ATOM 0 HB2 HIS A 27 4.296 -0.481 -3.790 1.00 0.00 H new ATOM 0 HB3 HIS A 27 3.231 -0.754 -2.425 1.00 0.00 H new ATOM 0 HD1 HIS A 27 2.757 -3.186 -1.688 1.00 0.00 H new ATOM 0 HD2 HIS A 27 5.161 -2.908 -5.129 1.00 0.00 H new ATOM 0 HE1 HIS A 27 3.694 -5.516 -2.151 1.00 0.00 H new ATOM 430 N CYS A 28 1.196 -2.838 -5.297 1.00 0.00 N ATOM 431 CA CYS A 28 0.277 -4.011 -5.283 1.00 0.00 C ATOM 432 C CYS A 28 0.898 -5.145 -4.461 1.00 0.00 C ATOM 433 O CYS A 28 1.943 -5.663 -4.795 1.00 0.00 O ATOM 434 CB CYS A 28 0.140 -4.422 -6.751 1.00 0.00 C ATOM 435 SG CYS A 28 -0.696 -6.024 -6.857 1.00 0.00 S ATOM 0 H CYS A 28 1.740 -2.725 -6.152 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.690 -3.781 -4.835 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.425 -3.668 -7.299 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.124 -4.482 -7.216 1.00 0.00 H new ATOM 0 HG CYS A 28 -1.122 -6.211 -8.071 1.00 0.00 H new ATOM 441 N ARG A 29 0.270 -5.529 -3.384 1.00 0.00 N ATOM 442 CA ARG A 29 0.836 -6.622 -2.541 1.00 0.00 C ATOM 443 C ARG A 29 0.828 -7.954 -3.300 1.00 0.00 C ATOM 444 O ARG A 29 1.499 -8.895 -2.925 1.00 0.00 O ATOM 445 CB ARG A 29 -0.083 -6.697 -1.325 1.00 0.00 C ATOM 446 CG ARG A 29 0.524 -5.889 -0.177 1.00 0.00 C ATOM 447 CD ARG A 29 -0.580 -5.107 0.533 1.00 0.00 C ATOM 448 NE ARG A 29 -0.015 -3.745 0.735 1.00 0.00 N ATOM 449 CZ ARG A 29 0.918 -3.548 1.624 1.00 0.00 C ATOM 450 NH1 ARG A 29 0.925 -4.239 2.731 1.00 0.00 N ATOM 451 NH2 ARG A 29 1.844 -2.656 1.409 1.00 0.00 N ATOM 0 H ARG A 29 -0.610 -5.134 -3.051 1.00 0.00 H new ATOM 0 HA ARG A 29 1.872 -6.427 -2.264 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -1.069 -6.307 -1.577 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -0.218 -7.735 -1.022 1.00 0.00 H new ATOM 0 HG2 ARG A 29 1.023 -6.555 0.527 1.00 0.00 H new ATOM 0 HG3 ARG A 29 1.281 -5.205 -0.560 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -1.489 -5.073 -0.068 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -0.844 -5.570 1.484 1.00 0.00 H new ATOM 0 HE ARG A 29 -0.359 -2.964 0.176 1.00 0.00 H new ATOM 0 HH11 ARG A 29 0.199 -4.935 2.902 1.00 0.00 H new ATOM 0 HH12 ARG A 29 1.656 -4.083 3.425 1.00 0.00 H new ATOM 0 HH21 ARG A 29 1.838 -2.113 0.546 1.00 0.00 H new ATOM 0 HH22 ARG A 29 2.574 -2.501 2.104 1.00 0.00 H new ATOM 465 N GLN A 30 0.076 -8.044 -4.364 1.00 0.00 N ATOM 466 CA GLN A 30 0.035 -9.320 -5.136 1.00 0.00 C ATOM 467 C GLN A 30 1.221 -9.389 -6.102 1.00 0.00 C ATOM 468 O GLN A 30 2.256 -9.944 -5.788 1.00 0.00 O ATOM 469 CB GLN A 30 -1.284 -9.277 -5.910 1.00 0.00 C ATOM 470 CG GLN A 30 -2.297 -10.222 -5.258 1.00 0.00 C ATOM 471 CD GLN A 30 -2.755 -11.268 -6.279 1.00 0.00 C ATOM 472 OE1 GLN A 30 -1.964 -11.754 -7.064 1.00 0.00 O ATOM 473 NE2 GLN A 30 -4.006 -11.637 -6.305 1.00 0.00 N ATOM 0 H GLN A 30 -0.509 -7.293 -4.731 1.00 0.00 H new ATOM 0 HA GLN A 30 0.098 -10.195 -4.489 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -1.676 -8.260 -5.922 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -1.117 -9.567 -6.947 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -1.848 -10.714 -4.395 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -3.154 -9.656 -4.892 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -4.671 -11.231 -5.647 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -4.319 -12.332 -6.983 1.00 0.00 H new ATOM 482 N CYS A 31 1.084 -8.826 -7.270 1.00 0.00 N ATOM 483 CA CYS A 31 2.212 -8.862 -8.241 1.00 0.00 C ATOM 484 C CYS A 31 3.498 -8.395 -7.555 1.00 0.00 C ATOM 485 O CYS A 31 4.588 -8.788 -7.923 1.00 0.00 O ATOM 486 CB CYS A 31 1.813 -7.898 -9.358 1.00 0.00 C ATOM 487 SG CYS A 31 0.987 -8.817 -10.683 1.00 0.00 S ATOM 0 H CYS A 31 0.244 -8.345 -7.593 1.00 0.00 H new ATOM 0 HA CYS A 31 2.398 -9.864 -8.627 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.149 -7.127 -8.967 1.00 0.00 H new ATOM 0 HB3 CYS A 31 2.696 -7.391 -9.748 1.00 0.00 H new ATOM 0 HG CYS A 31 -0.293 -8.847 -10.458 1.00 0.00 H new ATOM 493 N GLY A 32 3.378 -7.558 -6.559 1.00 0.00 N ATOM 494 CA GLY A 32 4.589 -7.063 -5.847 1.00 0.00 C ATOM 495 C GLY A 32 5.206 -5.924 -6.651 1.00 0.00 C ATOM 496 O GLY A 32 6.409 -5.840 -6.810 1.00 0.00 O ATOM 0 H GLY A 32 2.491 -7.196 -6.208 1.00 0.00 H new ATOM 0 HA2 GLY A 32 4.324 -6.718 -4.848 1.00 0.00 H new ATOM 0 HA3 GLY A 32 5.310 -7.871 -5.724 1.00 0.00 H new ATOM 500 N ASN A 33 4.391 -5.046 -7.167 1.00 0.00 N ATOM 501 CA ASN A 33 4.929 -3.913 -7.970 1.00 0.00 C ATOM 502 C ASN A 33 4.431 -2.575 -7.414 1.00 0.00 C ATOM 503 O ASN A 33 3.484 -2.519 -6.655 1.00 0.00 O ATOM 504 CB ASN A 33 4.384 -4.134 -9.382 1.00 0.00 C ATOM 505 CG ASN A 33 4.898 -5.465 -9.933 1.00 0.00 C ATOM 506 OD1 ASN A 33 5.101 -6.407 -9.192 1.00 0.00 O ATOM 507 ND2 ASN A 33 5.118 -5.583 -11.215 1.00 0.00 N ATOM 0 H ASN A 33 3.376 -5.064 -7.067 1.00 0.00 H new ATOM 0 HA ASN A 33 6.018 -3.880 -7.948 1.00 0.00 H new ATOM 0 HB2 ASN A 33 3.294 -4.133 -9.365 1.00 0.00 H new ATOM 0 HB3 ASN A 33 4.693 -3.316 -10.033 1.00 0.00 H new ATOM 0 HD21 ASN A 33 5.460 -6.466 -11.595 1.00 0.00 H new ATOM 0 HD22 ASN A 33 4.948 -4.792 -11.837 1.00 0.00 H new ATOM 514 N ILE A 34 5.061 -1.497 -7.796 1.00 0.00 N ATOM 515 CA ILE A 34 4.625 -0.159 -7.305 1.00 0.00 C ATOM 516 C ILE A 34 3.689 0.480 -8.334 1.00 0.00 C ATOM 517 O ILE A 34 3.989 0.530 -9.508 1.00 0.00 O ATOM 518 CB ILE A 34 5.916 0.647 -7.178 1.00 0.00 C ATOM 519 CG1 ILE A 34 6.727 0.118 -5.984 1.00 0.00 C ATOM 520 CG2 ILE A 34 5.582 2.129 -6.982 1.00 0.00 C ATOM 521 CD1 ILE A 34 6.225 0.746 -4.679 1.00 0.00 C ATOM 0 H ILE A 34 5.861 -1.486 -8.429 1.00 0.00 H new ATOM 0 HA ILE A 34 4.084 -0.208 -6.360 1.00 0.00 H new ATOM 0 HB ILE A 34 6.509 0.541 -8.087 1.00 0.00 H new ATOM 0 HG12 ILE A 34 6.641 -0.967 -5.930 1.00 0.00 H new ATOM 0 HG13 ILE A 34 7.783 0.348 -6.123 1.00 0.00 H new ATOM 0 HG21 ILE A 34 6.505 2.701 -6.892 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.014 2.490 -7.839 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.989 2.252 -6.076 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.809 0.362 -3.842 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.334 1.829 -4.731 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.174 0.494 -4.534 1.00 0.00 H new ATOM 533 N PHE A 35 2.556 0.959 -7.910 1.00 0.00 N ATOM 534 CA PHE A 35 1.612 1.578 -8.883 1.00 0.00 C ATOM 535 C PHE A 35 1.145 2.943 -8.387 1.00 0.00 C ATOM 536 O PHE A 35 1.235 3.255 -7.216 1.00 0.00 O ATOM 537 CB PHE A 35 0.437 0.608 -8.959 1.00 0.00 C ATOM 538 CG PHE A 35 0.889 -0.681 -9.600 1.00 0.00 C ATOM 539 CD1 PHE A 35 1.479 -0.665 -10.870 1.00 0.00 C ATOM 540 CD2 PHE A 35 0.716 -1.894 -8.925 1.00 0.00 C ATOM 541 CE1 PHE A 35 1.896 -1.862 -11.464 1.00 0.00 C ATOM 542 CE2 PHE A 35 1.134 -3.090 -9.518 1.00 0.00 C ATOM 543 CZ PHE A 35 1.723 -3.075 -10.788 1.00 0.00 C ATOM 0 H PHE A 35 2.242 0.950 -6.940 1.00 0.00 H new ATOM 0 HA PHE A 35 2.076 1.742 -9.856 1.00 0.00 H new ATOM 0 HB2 PHE A 35 0.048 0.413 -7.960 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -0.375 1.049 -9.537 1.00 0.00 H new ATOM 0 HD1 PHE A 35 1.612 0.271 -11.391 1.00 0.00 H new ATOM 0 HD2 PHE A 35 0.260 -1.907 -7.946 1.00 0.00 H new ATOM 0 HE1 PHE A 35 2.351 -1.849 -12.443 1.00 0.00 H new ATOM 0 HE2 PHE A 35 1.002 -4.026 -8.996 1.00 0.00 H new ATOM 0 HZ PHE A 35 2.044 -3.999 -11.246 1.00 0.00 H new ATOM 553 N CYS A 36 0.636 3.760 -9.268 1.00 0.00 N ATOM 554 CA CYS A 36 0.157 5.099 -8.834 1.00 0.00 C ATOM 555 C CYS A 36 -1.292 4.996 -8.356 1.00 0.00 C ATOM 556 O CYS A 36 -1.914 3.956 -8.454 1.00 0.00 O ATOM 557 CB CYS A 36 0.261 5.987 -10.075 1.00 0.00 C ATOM 558 SG CYS A 36 -0.793 5.325 -11.387 1.00 0.00 S ATOM 0 H CYS A 36 0.532 3.559 -10.263 1.00 0.00 H new ATOM 0 HA CYS A 36 0.740 5.504 -8.007 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -0.041 7.006 -9.832 1.00 0.00 H new ATOM 0 HB3 CYS A 36 1.296 6.034 -10.415 1.00 0.00 H new ATOM 0 HG CYS A 36 -1.217 6.299 -12.136 1.00 0.00 H new ATOM 564 N ALA A 37 -1.837 6.060 -7.841 1.00 0.00 N ATOM 565 CA ALA A 37 -3.247 6.009 -7.363 1.00 0.00 C ATOM 566 C ALA A 37 -4.171 5.558 -8.498 1.00 0.00 C ATOM 567 O ALA A 37 -5.309 5.194 -8.276 1.00 0.00 O ATOM 568 CB ALA A 37 -3.571 7.442 -6.945 1.00 0.00 C ATOM 0 H ALA A 37 -1.371 6.960 -7.730 1.00 0.00 H new ATOM 0 HA ALA A 37 -3.383 5.304 -6.543 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -4.597 7.491 -6.579 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -2.888 7.754 -6.155 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -3.460 8.105 -7.803 1.00 0.00 H new ATOM 574 N GLU A 38 -3.695 5.587 -9.712 1.00 0.00 N ATOM 575 CA GLU A 38 -4.550 5.169 -10.859 1.00 0.00 C ATOM 576 C GLU A 38 -4.466 3.654 -11.085 1.00 0.00 C ATOM 577 O GLU A 38 -5.457 3.010 -11.362 1.00 0.00 O ATOM 578 CB GLU A 38 -3.988 5.929 -12.061 1.00 0.00 C ATOM 579 CG GLU A 38 -5.129 6.299 -13.010 1.00 0.00 C ATOM 580 CD GLU A 38 -4.568 6.556 -14.410 1.00 0.00 C ATOM 581 OE1 GLU A 38 -4.128 7.668 -14.656 1.00 0.00 O ATOM 582 OE2 GLU A 38 -4.590 5.637 -15.213 1.00 0.00 O ATOM 0 H GLU A 38 -2.751 5.882 -9.960 1.00 0.00 H new ATOM 0 HA GLU A 38 -5.603 5.391 -10.686 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -3.473 6.829 -11.727 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -3.253 5.315 -12.581 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -5.863 5.494 -13.043 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -5.646 7.187 -12.645 1.00 0.00 H new ATOM 589 N CYS A 39 -3.299 3.076 -10.978 1.00 0.00 N ATOM 590 CA CYS A 39 -3.185 1.605 -11.200 1.00 0.00 C ATOM 591 C CYS A 39 -3.689 0.829 -9.980 1.00 0.00 C ATOM 592 O CYS A 39 -4.485 -0.081 -10.100 1.00 0.00 O ATOM 593 CB CYS A 39 -1.697 1.344 -11.423 1.00 0.00 C ATOM 594 SG CYS A 39 -1.371 1.221 -13.200 1.00 0.00 S ATOM 0 H CYS A 39 -2.427 3.553 -10.749 1.00 0.00 H new ATOM 0 HA CYS A 39 -3.788 1.278 -12.047 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -1.106 2.150 -10.988 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -1.398 0.423 -10.922 1.00 0.00 H new ATOM 0 HG CYS A 39 -1.304 2.414 -13.713 1.00 0.00 H new ATOM 600 N SER A 40 -3.225 1.174 -8.811 1.00 0.00 N ATOM 601 CA SER A 40 -3.670 0.447 -7.585 1.00 0.00 C ATOM 602 C SER A 40 -4.905 1.117 -6.975 1.00 0.00 C ATOM 603 O SER A 40 -5.141 1.034 -5.786 1.00 0.00 O ATOM 604 CB SER A 40 -2.487 0.531 -6.624 1.00 0.00 C ATOM 605 OG SER A 40 -1.696 -0.644 -6.753 1.00 0.00 O ATOM 0 H SER A 40 -2.557 1.928 -8.650 1.00 0.00 H new ATOM 0 HA SER A 40 -3.951 -0.584 -7.803 1.00 0.00 H new ATOM 0 HB2 SER A 40 -1.887 1.414 -6.843 1.00 0.00 H new ATOM 0 HB3 SER A 40 -2.842 0.634 -5.599 1.00 0.00 H new ATOM 0 HG SER A 40 -0.943 -0.601 -6.128 1.00 0.00 H new ATOM 611 N ALA A 41 -5.693 1.780 -7.773 1.00 0.00 N ATOM 612 CA ALA A 41 -6.908 2.449 -7.226 1.00 0.00 C ATOM 613 C ALA A 41 -7.924 1.409 -6.743 1.00 0.00 C ATOM 614 O ALA A 41 -8.942 1.744 -6.172 1.00 0.00 O ATOM 615 CB ALA A 41 -7.479 3.246 -8.399 1.00 0.00 C ATOM 0 H ALA A 41 -5.550 1.888 -8.777 1.00 0.00 H new ATOM 0 HA ALA A 41 -6.676 3.083 -6.370 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -8.379 3.770 -8.079 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -6.740 3.970 -8.741 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -7.726 2.566 -9.215 1.00 0.00 H new ATOM 621 N LYS A 42 -7.664 0.149 -6.974 1.00 0.00 N ATOM 622 CA LYS A 42 -8.632 -0.895 -6.532 1.00 0.00 C ATOM 623 C LYS A 42 -7.979 -1.880 -5.559 1.00 0.00 C ATOM 624 O LYS A 42 -6.870 -2.333 -5.762 1.00 0.00 O ATOM 625 CB LYS A 42 -9.045 -1.619 -7.812 1.00 0.00 C ATOM 626 CG LYS A 42 -9.577 -0.607 -8.826 1.00 0.00 C ATOM 627 CD LYS A 42 -10.155 -1.352 -10.030 1.00 0.00 C ATOM 628 CE LYS A 42 -11.645 -1.034 -10.160 1.00 0.00 C ATOM 629 NZ LYS A 42 -12.167 -2.049 -11.116 1.00 0.00 N ATOM 0 H LYS A 42 -6.830 -0.200 -7.446 1.00 0.00 H new ATOM 0 HA LYS A 42 -9.480 -0.456 -6.007 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -8.192 -2.154 -8.230 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -9.810 -2.363 -7.590 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -10.345 0.016 -8.367 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -8.776 0.059 -9.147 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -9.629 -1.059 -10.939 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -10.011 -2.426 -9.910 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -12.150 -1.102 -9.196 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -11.803 -0.022 -10.532 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -13.186 -1.899 -11.259 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -11.672 -1.956 -12.026 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -12.008 -3.002 -10.731 1.00 0.00 H new ATOM 643 N ASN A 43 -8.678 -2.226 -4.514 1.00 0.00 N ATOM 644 CA ASN A 43 -8.134 -3.201 -3.522 1.00 0.00 C ATOM 645 C ASN A 43 -9.210 -4.244 -3.212 1.00 0.00 C ATOM 646 O ASN A 43 -10.389 -3.959 -3.265 1.00 0.00 O ATOM 647 CB ASN A 43 -7.786 -2.388 -2.265 1.00 0.00 C ATOM 648 CG ASN A 43 -8.739 -1.198 -2.113 1.00 0.00 C ATOM 649 OD1 ASN A 43 -9.597 -1.198 -1.254 1.00 0.00 O ATOM 650 ND2 ASN A 43 -8.619 -0.176 -2.916 1.00 0.00 N ATOM 0 H ASN A 43 -9.611 -1.873 -4.301 1.00 0.00 H new ATOM 0 HA ASN A 43 -7.254 -3.725 -3.895 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -7.849 -3.026 -1.384 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -6.758 -2.032 -2.328 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -9.246 0.623 -2.822 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -7.898 -0.176 -3.638 1.00 0.00 H new ATOM 657 N ALA A 44 -8.826 -5.452 -2.904 1.00 0.00 N ATOM 658 CA ALA A 44 -9.852 -6.495 -2.614 1.00 0.00 C ATOM 659 C ALA A 44 -9.327 -7.506 -1.592 1.00 0.00 C ATOM 660 O ALA A 44 -8.295 -7.313 -0.982 1.00 0.00 O ATOM 661 CB ALA A 44 -10.108 -7.182 -3.956 1.00 0.00 C ATOM 0 H ALA A 44 -7.856 -5.761 -2.841 1.00 0.00 H new ATOM 0 HA ALA A 44 -10.759 -6.064 -2.190 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -10.855 -7.966 -3.827 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -10.472 -6.449 -4.676 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -9.180 -7.621 -4.323 1.00 0.00 H new ATOM 667 N LEU A 45 -10.039 -8.583 -1.404 1.00 0.00 N ATOM 668 CA LEU A 45 -9.595 -9.615 -0.426 1.00 0.00 C ATOM 669 C LEU A 45 -8.922 -10.780 -1.154 1.00 0.00 C ATOM 670 O LEU A 45 -9.214 -11.061 -2.301 1.00 0.00 O ATOM 671 CB LEU A 45 -10.876 -10.082 0.266 1.00 0.00 C ATOM 672 CG LEU A 45 -10.562 -10.475 1.709 1.00 0.00 C ATOM 673 CD1 LEU A 45 -11.865 -10.622 2.495 1.00 0.00 C ATOM 674 CD2 LEU A 45 -9.807 -11.806 1.719 1.00 0.00 C ATOM 0 H LEU A 45 -10.912 -8.793 -1.888 1.00 0.00 H new ATOM 0 HA LEU A 45 -8.867 -9.224 0.285 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -11.622 -9.287 0.248 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -11.302 -10.931 -0.269 1.00 0.00 H new ATOM 0 HG LEU A 45 -9.947 -9.703 2.171 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -11.640 -10.902 3.524 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -12.404 -9.674 2.487 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -12.482 -11.394 2.035 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -9.582 -12.089 2.747 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -10.423 -12.577 1.257 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -8.877 -11.701 1.160 1.00 0.00 H new ATOM 686 N THR A 46 -8.022 -11.458 -0.498 1.00 0.00 N ATOM 687 CA THR A 46 -7.328 -12.604 -1.151 1.00 0.00 C ATOM 688 C THR A 46 -8.038 -13.918 -0.810 1.00 0.00 C ATOM 689 O THR A 46 -8.497 -14.105 0.299 1.00 0.00 O ATOM 690 CB THR A 46 -5.916 -12.590 -0.563 1.00 0.00 C ATOM 691 OG1 THR A 46 -5.974 -12.141 0.788 1.00 0.00 O ATOM 692 CG2 THR A 46 -5.025 -11.654 -1.386 1.00 0.00 C ATOM 0 H THR A 46 -7.737 -11.268 0.463 1.00 0.00 H new ATOM 0 HA THR A 46 -7.322 -12.521 -2.238 1.00 0.00 H new ATOM 0 HB THR A 46 -5.497 -13.596 -0.592 1.00 0.00 H new ATOM 0 HG1 THR A 46 -5.071 -12.132 1.169 1.00 0.00 H new ATOM 0 HG21 THR A 46 -4.020 -11.646 -0.965 1.00 0.00 H new ATOM 0 HG22 THR A 46 -4.984 -12.004 -2.417 1.00 0.00 H new ATOM 0 HG23 THR A 46 -5.437 -10.645 -1.362 1.00 0.00 H new ATOM 700 N PRO A 47 -8.098 -14.788 -1.782 1.00 0.00 N ATOM 701 CA PRO A 47 -8.751 -16.105 -1.586 1.00 0.00 C ATOM 702 C PRO A 47 -7.881 -16.995 -0.697 1.00 0.00 C ATOM 703 O PRO A 47 -8.310 -18.028 -0.222 1.00 0.00 O ATOM 704 CB PRO A 47 -8.850 -16.671 -3.000 1.00 0.00 C ATOM 705 CG PRO A 47 -7.764 -15.985 -3.768 1.00 0.00 C ATOM 706 CD PRO A 47 -7.566 -14.630 -3.139 1.00 0.00 C ATOM 0 HA PRO A 47 -9.722 -16.039 -1.095 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -8.713 -17.752 -3.003 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -9.829 -16.472 -3.437 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -6.842 -16.565 -3.733 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -8.038 -15.886 -4.818 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -6.514 -14.346 -3.125 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -8.098 -13.853 -3.688 1.00 0.00 H new ATOM 714 N SER A 48 -6.662 -16.596 -0.464 1.00 0.00 N ATOM 715 CA SER A 48 -5.762 -17.411 0.400 1.00 0.00 C ATOM 716 C SER A 48 -5.914 -16.981 1.860 1.00 0.00 C ATOM 717 O SER A 48 -5.421 -17.626 2.763 1.00 0.00 O ATOM 718 CB SER A 48 -4.352 -17.106 -0.105 1.00 0.00 C ATOM 719 OG SER A 48 -3.505 -18.214 0.165 1.00 0.00 O ATOM 0 H SER A 48 -6.249 -15.740 -0.835 1.00 0.00 H new ATOM 0 HA SER A 48 -5.989 -18.476 0.354 1.00 0.00 H new ATOM 0 HB2 SER A 48 -4.373 -16.903 -1.176 1.00 0.00 H new ATOM 0 HB3 SER A 48 -3.965 -16.211 0.382 1.00 0.00 H new ATOM 0 HG SER A 48 -2.601 -18.021 -0.159 1.00 0.00 H new ATOM 725 N SER A 49 -6.594 -15.891 2.096 1.00 0.00 N ATOM 726 CA SER A 49 -6.778 -15.413 3.497 1.00 0.00 C ATOM 727 C SER A 49 -8.080 -14.615 3.617 1.00 0.00 C ATOM 728 O SER A 49 -8.909 -14.628 2.728 1.00 0.00 O ATOM 729 CB SER A 49 -5.571 -14.515 3.766 1.00 0.00 C ATOM 730 OG SER A 49 -4.782 -15.085 4.802 1.00 0.00 O ATOM 0 H SER A 49 -7.030 -15.311 1.379 1.00 0.00 H new ATOM 0 HA SER A 49 -6.844 -16.234 4.211 1.00 0.00 H new ATOM 0 HB2 SER A 49 -4.976 -14.405 2.859 1.00 0.00 H new ATOM 0 HB3 SER A 49 -5.903 -13.517 4.053 1.00 0.00 H new ATOM 0 HG SER A 49 -4.006 -14.512 4.975 1.00 0.00 H new ATOM 736 N LYS A 50 -8.267 -13.925 4.709 1.00 0.00 N ATOM 737 CA LYS A 50 -9.517 -13.132 4.885 1.00 0.00 C ATOM 738 C LYS A 50 -9.182 -11.658 5.121 1.00 0.00 C ATOM 739 O LYS A 50 -9.752 -11.012 5.978 1.00 0.00 O ATOM 740 CB LYS A 50 -10.197 -13.728 6.117 1.00 0.00 C ATOM 741 CG LYS A 50 -11.700 -13.826 5.865 1.00 0.00 C ATOM 742 CD LYS A 50 -12.176 -15.247 6.166 1.00 0.00 C ATOM 743 CE LYS A 50 -13.410 -15.560 5.319 1.00 0.00 C ATOM 744 NZ LYS A 50 -12.955 -16.590 4.345 1.00 0.00 N ATOM 0 H LYS A 50 -7.609 -13.876 5.487 1.00 0.00 H new ATOM 0 HA LYS A 50 -10.158 -13.175 4.004 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -9.787 -14.715 6.331 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -10.003 -13.106 6.991 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -12.232 -13.112 6.494 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -11.924 -13.568 4.830 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -11.382 -15.962 5.949 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -12.414 -15.346 7.225 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -14.228 -15.933 5.935 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -13.776 -14.669 4.809 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -13.747 -16.857 3.727 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -12.181 -16.204 3.768 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -12.619 -17.429 4.859 1.00 0.00 H new ATOM 758 N LYS A 51 -8.260 -11.118 4.374 1.00 0.00 N ATOM 759 CA LYS A 51 -7.894 -9.687 4.569 1.00 0.00 C ATOM 760 C LYS A 51 -7.883 -8.942 3.228 1.00 0.00 C ATOM 761 O LYS A 51 -7.327 -9.417 2.257 1.00 0.00 O ATOM 762 CB LYS A 51 -6.491 -9.724 5.173 1.00 0.00 C ATOM 763 CG LYS A 51 -5.839 -8.345 5.048 1.00 0.00 C ATOM 764 CD LYS A 51 -5.395 -7.863 6.429 1.00 0.00 C ATOM 765 CE LYS A 51 -3.985 -8.380 6.720 1.00 0.00 C ATOM 766 NZ LYS A 51 -3.077 -7.388 6.081 1.00 0.00 N ATOM 0 H LYS A 51 -7.745 -11.603 3.639 1.00 0.00 H new ATOM 0 HA LYS A 51 -8.606 -9.164 5.208 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -6.544 -10.018 6.221 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -5.884 -10.471 4.662 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -4.982 -8.396 4.376 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -6.544 -7.636 4.613 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -5.410 -6.774 6.468 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -6.089 -8.219 7.191 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -3.803 -8.450 7.792 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -3.836 -9.377 6.306 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -2.163 -7.838 5.871 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -3.505 -7.045 5.197 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -2.928 -6.587 6.727 1.00 0.00 H new ATOM 780 N PRO A 52 -8.499 -7.789 3.227 1.00 0.00 N ATOM 781 CA PRO A 52 -8.562 -6.953 2.002 1.00 0.00 C ATOM 782 C PRO A 52 -7.222 -6.245 1.767 1.00 0.00 C ATOM 783 O PRO A 52 -6.823 -5.384 2.527 1.00 0.00 O ATOM 784 CB PRO A 52 -9.657 -5.940 2.320 1.00 0.00 C ATOM 785 CG PRO A 52 -9.693 -5.853 3.813 1.00 0.00 C ATOM 786 CD PRO A 52 -9.191 -7.166 4.358 1.00 0.00 C ATOM 0 HA PRO A 52 -8.765 -7.530 1.100 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -9.437 -4.970 1.875 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -10.619 -6.263 1.922 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -9.071 -5.030 4.164 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -10.707 -5.657 4.161 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -8.517 -7.015 5.201 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -10.012 -7.789 4.713 1.00 0.00 H new ATOM 794 N VAL A 53 -6.526 -6.598 0.721 1.00 0.00 N ATOM 795 CA VAL A 53 -5.212 -5.941 0.442 1.00 0.00 C ATOM 796 C VAL A 53 -5.339 -4.982 -0.744 1.00 0.00 C ATOM 797 O VAL A 53 -6.402 -4.817 -1.309 1.00 0.00 O ATOM 798 CB VAL A 53 -4.257 -7.089 0.101 1.00 0.00 C ATOM 799 CG1 VAL A 53 -4.461 -8.236 1.092 1.00 0.00 C ATOM 800 CG2 VAL A 53 -4.536 -7.589 -1.320 1.00 0.00 C ATOM 0 H VAL A 53 -6.807 -7.311 0.048 1.00 0.00 H new ATOM 0 HA VAL A 53 -4.859 -5.354 1.289 1.00 0.00 H new ATOM 0 HB VAL A 53 -3.229 -6.731 0.163 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -3.781 -9.052 0.849 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -4.258 -7.884 2.103 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -5.490 -8.591 1.031 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -3.855 -8.406 -1.559 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -5.565 -7.944 -1.385 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -4.388 -6.774 -2.028 1.00 0.00 H new ATOM 810 N ARG A 54 -4.261 -4.360 -1.139 1.00 0.00 N ATOM 811 CA ARG A 54 -4.336 -3.430 -2.306 1.00 0.00 C ATOM 812 C ARG A 54 -3.564 -4.018 -3.472 1.00 0.00 C ATOM 813 O ARG A 54 -2.537 -4.645 -3.306 1.00 0.00 O ATOM 814 CB ARG A 54 -3.704 -2.083 -1.910 1.00 0.00 C ATOM 815 CG ARG A 54 -3.181 -2.111 -0.480 1.00 0.00 C ATOM 816 CD ARG A 54 -4.368 -2.143 0.482 1.00 0.00 C ATOM 817 NE ARG A 54 -3.816 -2.634 1.776 1.00 0.00 N ATOM 818 CZ ARG A 54 -4.322 -2.208 2.903 1.00 0.00 C ATOM 819 NH1 ARG A 54 -5.452 -1.555 2.904 1.00 0.00 N ATOM 820 NH2 ARG A 54 -3.701 -2.437 4.029 1.00 0.00 N ATOM 0 H ARG A 54 -3.340 -4.453 -0.710 1.00 0.00 H new ATOM 0 HA ARG A 54 -5.377 -3.285 -2.595 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -2.887 -1.848 -2.593 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -4.443 -1.289 -2.013 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -2.549 -2.986 -0.327 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -2.564 -1.234 -0.287 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -4.810 -1.153 0.594 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -5.154 -2.803 0.114 1.00 0.00 H new ATOM 0 HE ARG A 54 -3.045 -3.301 1.782 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -5.939 -1.378 2.026 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -5.848 -1.222 3.783 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -2.819 -2.949 4.030 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -4.098 -2.103 4.907 1.00 0.00 H new ATOM 834 N VAL A 55 -4.052 -3.803 -4.648 1.00 0.00 N ATOM 835 CA VAL A 55 -3.359 -4.331 -5.852 1.00 0.00 C ATOM 836 C VAL A 55 -3.811 -3.558 -7.093 1.00 0.00 C ATOM 837 O VAL A 55 -4.791 -2.840 -7.064 1.00 0.00 O ATOM 838 CB VAL A 55 -3.783 -5.799 -5.952 1.00 0.00 C ATOM 839 CG1 VAL A 55 -3.135 -6.607 -4.827 1.00 0.00 C ATOM 840 CG2 VAL A 55 -5.307 -5.899 -5.839 1.00 0.00 C ATOM 0 H VAL A 55 -4.908 -3.281 -4.835 1.00 0.00 H new ATOM 0 HA VAL A 55 -2.276 -4.229 -5.783 1.00 0.00 H new ATOM 0 HB VAL A 55 -3.460 -6.200 -6.913 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -3.442 -7.650 -4.905 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -2.050 -6.540 -4.909 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -3.451 -6.207 -3.863 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -5.609 -6.944 -5.910 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -5.628 -5.493 -4.880 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -5.770 -5.332 -6.647 1.00 0.00 H new ATOM 850 N CYS A 56 -3.112 -3.702 -8.185 1.00 0.00 N ATOM 851 CA CYS A 56 -3.512 -2.976 -9.423 1.00 0.00 C ATOM 852 C CYS A 56 -4.846 -3.524 -9.936 1.00 0.00 C ATOM 853 O CYS A 56 -5.281 -4.589 -9.545 1.00 0.00 O ATOM 854 CB CYS A 56 -2.389 -3.252 -10.423 1.00 0.00 C ATOM 855 SG CYS A 56 -2.262 -5.034 -10.713 1.00 0.00 S ATOM 0 H CYS A 56 -2.283 -4.290 -8.274 1.00 0.00 H new ATOM 0 HA CYS A 56 -3.649 -1.907 -9.258 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -2.588 -2.734 -11.361 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -1.444 -2.867 -10.040 1.00 0.00 H new ATOM 0 HG CYS A 56 -1.308 -5.268 -11.565 1.00 0.00 H new ATOM 861 N ASP A 57 -5.501 -2.804 -10.803 1.00 0.00 N ATOM 862 CA ASP A 57 -6.808 -3.287 -11.332 1.00 0.00 C ATOM 863 C ASP A 57 -6.699 -4.746 -11.784 1.00 0.00 C ATOM 864 O ASP A 57 -7.494 -5.582 -11.403 1.00 0.00 O ATOM 865 CB ASP A 57 -7.114 -2.377 -12.521 1.00 0.00 C ATOM 866 CG ASP A 57 -8.264 -2.974 -13.337 1.00 0.00 C ATOM 867 OD1 ASP A 57 -8.003 -3.871 -14.122 1.00 0.00 O ATOM 868 OD2 ASP A 57 -9.384 -2.524 -13.162 1.00 0.00 O ATOM 0 H ASP A 57 -5.189 -1.904 -11.168 1.00 0.00 H new ATOM 0 HA ASP A 57 -7.594 -3.252 -10.577 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -7.382 -1.380 -12.170 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -6.228 -2.268 -13.147 1.00 0.00 H new ATOM 873 N ALA A 58 -5.726 -5.056 -12.596 1.00 0.00 N ATOM 874 CA ALA A 58 -5.575 -6.463 -13.072 1.00 0.00 C ATOM 875 C ALA A 58 -5.674 -7.439 -11.898 1.00 0.00 C ATOM 876 O ALA A 58 -6.293 -8.481 -11.993 1.00 0.00 O ATOM 877 CB ALA A 58 -4.188 -6.524 -13.697 1.00 0.00 C ATOM 0 H ALA A 58 -5.030 -4.399 -12.950 1.00 0.00 H new ATOM 0 HA ALA A 58 -6.356 -6.740 -13.780 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -4.002 -7.530 -14.072 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -4.129 -5.813 -14.521 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -3.439 -6.272 -12.946 1.00 0.00 H new ATOM 883 N CYS A 59 -5.071 -7.114 -10.789 1.00 0.00 N ATOM 884 CA CYS A 59 -5.138 -8.028 -9.614 1.00 0.00 C ATOM 885 C CYS A 59 -6.495 -7.883 -8.923 1.00 0.00 C ATOM 886 O CYS A 59 -7.168 -8.855 -8.645 1.00 0.00 O ATOM 887 CB CYS A 59 -4.011 -7.571 -8.689 1.00 0.00 C ATOM 888 SG CYS A 59 -2.460 -8.352 -9.198 1.00 0.00 S ATOM 0 H CYS A 59 -4.536 -6.258 -10.645 1.00 0.00 H new ATOM 0 HA CYS A 59 -5.029 -9.076 -9.893 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -3.913 -6.486 -8.725 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -4.243 -7.836 -7.657 1.00 0.00 H new ATOM 0 HG CYS A 59 -1.784 -7.529 -9.943 1.00 0.00 H new ATOM 894 N PHE A 60 -6.903 -6.673 -8.647 1.00 0.00 N ATOM 895 CA PHE A 60 -8.219 -6.466 -7.981 1.00 0.00 C ATOM 896 C PHE A 60 -9.281 -7.357 -8.633 1.00 0.00 C ATOM 897 O PHE A 60 -10.105 -7.949 -7.964 1.00 0.00 O ATOM 898 CB PHE A 60 -8.546 -4.989 -8.201 1.00 0.00 C ATOM 899 CG PHE A 60 -9.934 -4.699 -7.686 1.00 0.00 C ATOM 900 CD1 PHE A 60 -10.205 -4.794 -6.317 1.00 0.00 C ATOM 901 CD2 PHE A 60 -10.950 -4.337 -8.577 1.00 0.00 C ATOM 902 CE1 PHE A 60 -11.491 -4.527 -5.838 1.00 0.00 C ATOM 903 CE2 PHE A 60 -12.238 -4.070 -8.099 1.00 0.00 C ATOM 904 CZ PHE A 60 -12.509 -4.166 -6.728 1.00 0.00 C ATOM 0 H PHE A 60 -6.382 -5.821 -8.854 1.00 0.00 H new ATOM 0 HA PHE A 60 -8.194 -6.722 -6.922 1.00 0.00 H new ATOM 0 HB2 PHE A 60 -7.817 -4.363 -7.685 1.00 0.00 H new ATOM 0 HB3 PHE A 60 -8.482 -4.745 -9.261 1.00 0.00 H new ATOM 0 HD1 PHE A 60 -9.420 -5.074 -5.630 1.00 0.00 H new ATOM 0 HD2 PHE A 60 -10.740 -4.264 -9.634 1.00 0.00 H new ATOM 0 HE1 PHE A 60 -11.699 -4.599 -4.781 1.00 0.00 H new ATOM 0 HE2 PHE A 60 -13.022 -3.790 -8.787 1.00 0.00 H new ATOM 0 HZ PHE A 60 -13.503 -3.962 -6.358 1.00 0.00 H new ATOM 914 N ASN A 61 -9.263 -7.461 -9.934 1.00 0.00 N ATOM 915 CA ASN A 61 -10.266 -8.317 -10.628 1.00 0.00 C ATOM 916 C ASN A 61 -9.898 -9.794 -10.462 1.00 0.00 C ATOM 917 O ASN A 61 -10.751 -10.659 -10.460 1.00 0.00 O ATOM 918 CB ASN A 61 -10.188 -7.905 -12.099 1.00 0.00 C ATOM 919 CG ASN A 61 -8.790 -8.189 -12.638 1.00 0.00 C ATOM 920 OD1 ASN A 61 -8.044 -7.276 -12.910 1.00 0.00 O ATOM 921 ND2 ASN A 61 -8.401 -9.425 -12.808 1.00 0.00 N ATOM 0 H ASN A 61 -8.597 -6.990 -10.546 1.00 0.00 H new ATOM 0 HA ASN A 61 -11.271 -8.191 -10.224 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -10.930 -8.452 -12.680 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -10.420 -6.845 -12.203 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -7.468 -9.621 -13.170 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -9.031 -10.194 -12.578 1.00 0.00 H new ATOM 928 N ASP A 62 -8.634 -10.086 -10.322 1.00 0.00 N ATOM 929 CA ASP A 62 -8.209 -11.505 -10.154 1.00 0.00 C ATOM 930 C ASP A 62 -8.679 -12.037 -8.797 1.00 0.00 C ATOM 931 O ASP A 62 -8.801 -13.229 -8.594 1.00 0.00 O ATOM 932 CB ASP A 62 -6.682 -11.472 -10.220 1.00 0.00 C ATOM 933 CG ASP A 62 -6.196 -12.435 -11.305 1.00 0.00 C ATOM 934 OD1 ASP A 62 -6.871 -13.423 -11.536 1.00 0.00 O ATOM 935 OD2 ASP A 62 -5.158 -12.167 -11.886 1.00 0.00 O ATOM 0 H ASP A 62 -7.876 -9.403 -10.317 1.00 0.00 H new ATOM 0 HA ASP A 62 -8.634 -12.158 -10.916 1.00 0.00 H new ATOM 0 HB2 ASP A 62 -6.339 -10.460 -10.437 1.00 0.00 H new ATOM 0 HB3 ASP A 62 -6.260 -11.752 -9.255 1.00 0.00 H new ATOM 940 N LEU A 63 -8.945 -11.161 -7.866 1.00 0.00 N ATOM 941 CA LEU A 63 -9.408 -11.615 -6.523 1.00 0.00 C ATOM 942 C LEU A 63 -10.937 -11.696 -6.493 1.00 0.00 C ATOM 943 O LEU A 63 -11.509 -12.636 -5.978 1.00 0.00 O ATOM 944 CB LEU A 63 -8.907 -10.547 -5.551 1.00 0.00 C ATOM 945 CG LEU A 63 -7.379 -10.504 -5.587 1.00 0.00 C ATOM 946 CD1 LEU A 63 -6.901 -9.055 -5.481 1.00 0.00 C ATOM 947 CD2 LEU A 63 -6.819 -11.309 -4.413 1.00 0.00 C ATOM 0 H LEU A 63 -8.862 -10.151 -7.977 1.00 0.00 H new ATOM 0 HA LEU A 63 -9.032 -12.606 -6.268 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -9.316 -9.573 -5.821 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -9.252 -10.768 -4.541 1.00 0.00 H new ATOM 0 HG LEU A 63 -7.029 -10.933 -6.526 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -5.812 -9.028 -5.507 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -7.298 -8.479 -6.317 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -7.252 -8.624 -4.544 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -5.730 -11.279 -4.438 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -7.173 -10.879 -3.476 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -7.155 -12.343 -4.488 1.00 0.00 H new ATOM 959 N GLN A 64 -11.600 -10.718 -7.044 1.00 0.00 N ATOM 960 CA GLN A 64 -13.090 -10.738 -7.052 1.00 0.00 C ATOM 961 C GLN A 64 -13.600 -11.642 -8.178 1.00 0.00 C ATOM 962 O GLN A 64 -14.784 -11.709 -8.446 1.00 0.00 O ATOM 963 CB GLN A 64 -13.499 -9.286 -7.300 1.00 0.00 C ATOM 964 CG GLN A 64 -15.023 -9.175 -7.274 1.00 0.00 C ATOM 965 CD GLN A 64 -15.559 -9.874 -6.024 1.00 0.00 C ATOM 966 OE1 GLN A 64 -16.504 -10.636 -6.097 1.00 0.00 O ATOM 967 NE2 GLN A 64 -14.991 -9.647 -4.872 1.00 0.00 N ATOM 0 H GLN A 64 -11.175 -9.905 -7.490 1.00 0.00 H new ATOM 0 HA GLN A 64 -13.506 -11.127 -6.122 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -13.063 -8.639 -6.538 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -13.115 -8.948 -8.263 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -15.323 -8.127 -7.276 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -15.448 -9.629 -8.169 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -14.198 -9.008 -4.811 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -15.339 -10.109 -4.032 1.00 0.00 H new ATOM 976 N GLY A 65 -12.714 -12.340 -8.837 1.00 0.00 N ATOM 977 CA GLY A 65 -13.144 -13.240 -9.945 1.00 0.00 C ATOM 978 C GLY A 65 -12.848 -12.575 -11.291 1.00 0.00 C ATOM 979 O GLY A 65 -11.717 -12.670 -11.740 1.00 0.00 O ATOM 980 OXT GLY A 65 -13.756 -11.983 -11.849 1.00 0.00 O ATOM 0 H GLY A 65 -11.710 -12.325 -8.655 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -12.621 -14.194 -9.876 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -14.209 -13.454 -9.860 1.00 0.00 H new