USER MOD reduce.3.24.130724 H: found=0, std=0, add=362, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 355 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 25 CYS SG : rot 144:sc= -0.418! USER MOD Set 1.2: A 28 CYS SG : rot 126:sc= 0.768 USER MOD Set 1.3: A 52 CYS SG : rot -39:sc= 0.305 USER MOD Set 1.4: A 55 CYS SG : rot 8:sc= 0.873 USER MOD Set 2.1: A 9 CYS SG : rot 167:sc= -0.183 USER MOD Set 2.2: A 12 CYS SG : rot -99:sc= -1 USER MOD Set 2.3: A 33 HIS : no HD1:sc= -0.976 X(o=-0.9,f=-1.2) USER MOD Set 2.4: A 35 LYS NZ :NH3+ 175:sc= 0.335 (180deg=-0.0699) USER MOD Set 2.5: A 36 CYS SG : rot -100:sc= 0.929 USER MOD Single : A 8 GLN : amide:sc= -0.0511 X(o=-0.051,f=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 CYS SG : rot -32:sc= 0.201 USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 HIS : no HD1:sc= -0.348 X(o=-0.35,f=-0.011) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 50 TYR OH : rot 130:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ 160:sc= -1.03 (180deg=-1.7) USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 57 ASN : amide:sc= -2.09! C(o=-2.1!,f=-5.3!) USER MOD ----------------------------------------------------------------- ATOM 66 N GLN A 8 -5.332 12.747 5.139 1.00 0.00 N ATOM 67 CA GLN A 8 -4.163 12.224 5.835 1.00 0.00 C ATOM 68 C GLN A 8 -4.251 10.709 5.985 1.00 0.00 C ATOM 69 O GLN A 8 -5.342 10.140 6.016 1.00 0.00 O ATOM 70 CB GLN A 8 -4.028 12.878 7.211 1.00 0.00 C ATOM 71 CG GLN A 8 -2.782 12.449 7.969 1.00 0.00 C ATOM 72 CD GLN A 8 -2.494 13.334 9.166 1.00 0.00 C ATOM 73 OE1 GLN A 8 -2.121 14.498 9.017 1.00 0.00 O ATOM 74 NE2 GLN A 8 -2.666 12.785 10.363 1.00 0.00 N ATOM 0 HA GLN A 8 -3.281 12.461 5.240 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -4.014 13.961 7.089 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -4.908 12.635 7.807 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -2.902 11.419 8.304 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -1.926 12.467 7.294 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -2.977 11.816 10.440 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -2.488 13.332 11.205 1.00 0.00 H new ATOM 83 N CYS A 9 -3.095 10.060 6.077 1.00 0.00 N ATOM 84 CA CYS A 9 -3.040 8.611 6.223 1.00 0.00 C ATOM 85 C CYS A 9 -3.811 8.159 7.460 1.00 0.00 C ATOM 86 O CYS A 9 -3.650 8.719 8.543 1.00 0.00 O ATOM 87 CB CYS A 9 -1.586 8.141 6.314 1.00 0.00 C ATOM 88 SG CYS A 9 -1.399 6.386 6.764 1.00 0.00 S ATOM 0 H CYS A 9 -2.183 10.516 6.053 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.505 8.164 5.344 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.099 8.313 5.354 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.063 8.752 7.050 1.00 0.00 H new ATOM 0 HG CYS A 9 -0.175 6.009 6.541 1.00 0.00 H new ATOM 93 N GLY A 10 -4.649 7.141 7.289 1.00 0.00 N ATOM 94 CA GLY A 10 -5.432 6.631 8.399 1.00 0.00 C ATOM 95 C GLY A 10 -4.627 5.725 9.309 1.00 0.00 C ATOM 96 O GLY A 10 -4.797 5.747 10.527 1.00 0.00 O ATOM 0 H GLY A 10 -4.799 6.661 6.402 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -5.823 7.467 8.978 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -6.290 6.082 8.012 1.00 0.00 H new ATOM 100 N ALA A 11 -3.747 4.924 8.716 1.00 0.00 N ATOM 101 CA ALA A 11 -2.912 4.006 9.481 1.00 0.00 C ATOM 102 C ALA A 11 -2.128 4.747 10.560 1.00 0.00 C ATOM 103 O ALA A 11 -2.350 4.542 11.754 1.00 0.00 O ATOM 104 CB ALA A 11 -1.964 3.259 8.556 1.00 0.00 C ATOM 0 H ALA A 11 -3.594 4.893 7.708 1.00 0.00 H new ATOM 0 HA ALA A 11 -3.564 3.285 9.973 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -1.347 2.577 9.141 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -2.540 2.691 7.826 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -1.324 3.973 8.037 1.00 0.00 H new ATOM 110 N CYS A 12 -1.211 5.608 10.131 1.00 0.00 N ATOM 111 CA CYS A 12 -0.393 6.379 11.060 1.00 0.00 C ATOM 112 C CYS A 12 -0.723 7.866 10.970 1.00 0.00 C ATOM 113 O CYS A 12 -0.895 8.537 11.987 1.00 0.00 O ATOM 114 CB CYS A 12 1.093 6.157 10.768 1.00 0.00 C ATOM 115 SG CYS A 12 1.682 6.971 9.249 1.00 0.00 S ATOM 0 H CYS A 12 -1.016 5.789 9.146 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.614 6.036 12.071 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.677 6.522 11.613 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.281 5.086 10.690 1.00 0.00 H new ATOM 0 HG CYS A 12 1.736 6.102 8.284 1.00 0.00 H new ATOM 120 N GLY A 13 -0.811 8.375 9.745 1.00 0.00 N ATOM 121 CA GLY A 13 -1.120 9.778 9.545 1.00 0.00 C ATOM 122 C GLY A 13 0.123 10.644 9.489 1.00 0.00 C ATOM 123 O GLY A 13 0.171 11.711 10.100 1.00 0.00 O ATOM 0 H GLY A 13 -0.674 7.840 8.887 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -1.682 9.894 8.618 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -1.764 10.124 10.354 1.00 0.00 H new ATOM 127 N GLU A 14 1.131 10.182 8.756 1.00 0.00 N ATOM 128 CA GLU A 14 2.381 10.922 8.626 1.00 0.00 C ATOM 129 C GLU A 14 2.246 12.042 7.599 1.00 0.00 C ATOM 130 O GLU A 14 1.181 12.238 7.015 1.00 0.00 O ATOM 131 CB GLU A 14 3.518 9.980 8.222 1.00 0.00 C ATOM 132 CG GLU A 14 4.253 9.372 9.405 1.00 0.00 C ATOM 133 CD GLU A 14 5.696 9.034 9.083 1.00 0.00 C ATOM 134 OE1 GLU A 14 6.300 9.746 8.253 1.00 0.00 O ATOM 135 OE2 GLU A 14 6.221 8.060 9.660 1.00 0.00 O ATOM 0 H GLU A 14 1.107 9.300 8.244 1.00 0.00 H new ATOM 0 HA GLU A 14 2.613 11.366 9.594 1.00 0.00 H new ATOM 0 HB2 GLU A 14 3.112 9.178 7.606 1.00 0.00 H new ATOM 0 HB3 GLU A 14 4.230 10.527 7.605 1.00 0.00 H new ATOM 0 HG2 GLU A 14 4.225 10.069 10.243 1.00 0.00 H new ATOM 0 HG3 GLU A 14 3.734 8.468 9.725 1.00 0.00 H new ATOM 142 N SER A 15 3.334 12.775 7.385 1.00 0.00 N ATOM 143 CA SER A 15 3.337 13.879 6.432 1.00 0.00 C ATOM 144 C SER A 15 3.220 13.362 5.001 1.00 0.00 C ATOM 145 O SER A 15 3.467 12.187 4.732 1.00 0.00 O ATOM 146 CB SER A 15 4.613 14.709 6.584 1.00 0.00 C ATOM 147 OG SER A 15 4.440 15.741 7.539 1.00 0.00 O ATOM 0 H SER A 15 4.225 12.624 7.859 1.00 0.00 H new ATOM 0 HA SER A 15 2.474 14.511 6.643 1.00 0.00 H new ATOM 0 HB2 SER A 15 5.437 14.063 6.888 1.00 0.00 H new ATOM 0 HB3 SER A 15 4.886 15.142 5.622 1.00 0.00 H new ATOM 0 HG SER A 15 5.270 16.256 7.619 1.00 0.00 H new ATOM 153 N TYR A 16 2.842 14.250 4.088 1.00 0.00 N ATOM 154 CA TYR A 16 2.689 13.884 2.685 1.00 0.00 C ATOM 155 C TYR A 16 4.049 13.667 2.027 1.00 0.00 C ATOM 156 O TYR A 16 5.045 14.272 2.422 1.00 0.00 O ATOM 157 CB TYR A 16 1.915 14.969 1.934 1.00 0.00 C ATOM 158 CG TYR A 16 1.492 14.558 0.542 1.00 0.00 C ATOM 159 CD1 TYR A 16 0.390 13.735 0.344 1.00 0.00 C ATOM 160 CD2 TYR A 16 2.195 14.992 -0.575 1.00 0.00 C ATOM 161 CE1 TYR A 16 0.000 13.357 -0.926 1.00 0.00 C ATOM 162 CE2 TYR A 16 1.811 14.620 -1.849 1.00 0.00 C ATOM 163 CZ TYR A 16 0.713 13.802 -2.019 1.00 0.00 C ATOM 164 OH TYR A 16 0.329 13.428 -3.286 1.00 0.00 O ATOM 0 H TYR A 16 2.636 15.227 4.294 1.00 0.00 H new ATOM 0 HA TYR A 16 2.129 12.950 2.639 1.00 0.00 H new ATOM 0 HB2 TYR A 16 1.029 15.236 2.510 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.533 15.864 1.867 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -0.171 13.385 1.198 1.00 0.00 H new ATOM 0 HD2 TYR A 16 3.056 15.631 -0.445 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -0.859 12.716 -1.062 1.00 0.00 H new ATOM 0 HE2 TYR A 16 2.367 14.968 -2.707 1.00 0.00 H new ATOM 0 HH TYR A 16 0.936 13.828 -3.943 1.00 0.00 H new ATOM 174 N ALA A 17 4.081 12.800 1.021 1.00 0.00 N ATOM 175 CA ALA A 17 5.316 12.504 0.305 1.00 0.00 C ATOM 176 C ALA A 17 5.159 12.760 -1.190 1.00 0.00 C ATOM 177 O ALA A 17 4.047 12.932 -1.686 1.00 0.00 O ATOM 178 CB ALA A 17 5.738 11.064 0.555 1.00 0.00 C ATOM 0 H ALA A 17 3.265 12.290 0.683 1.00 0.00 H new ATOM 0 HA ALA A 17 6.093 13.169 0.681 1.00 0.00 H new ATOM 0 HB1 ALA A 17 6.661 10.856 0.014 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.900 10.912 1.622 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.955 10.390 0.208 1.00 0.00 H new ATOM 184 N ALA A 18 6.281 12.785 -1.902 1.00 0.00 N ATOM 185 CA ALA A 18 6.268 13.018 -3.340 1.00 0.00 C ATOM 186 C ALA A 18 6.971 11.889 -4.086 1.00 0.00 C ATOM 187 O ALA A 18 6.374 11.227 -4.936 1.00 0.00 O ATOM 188 CB ALA A 18 6.920 14.354 -3.664 1.00 0.00 C ATOM 0 H ALA A 18 7.211 12.647 -1.506 1.00 0.00 H new ATOM 0 HA ALA A 18 5.229 13.044 -3.669 1.00 0.00 H new ATOM 0 HB1 ALA A 18 6.903 14.515 -4.742 1.00 0.00 H new ATOM 0 HB2 ALA A 18 6.372 15.156 -3.169 1.00 0.00 H new ATOM 0 HB3 ALA A 18 7.952 14.350 -3.314 1.00 0.00 H new ATOM 194 N ASP A 19 8.242 11.675 -3.765 1.00 0.00 N ATOM 195 CA ASP A 19 9.026 10.626 -4.404 1.00 0.00 C ATOM 196 C ASP A 19 8.887 9.307 -3.650 1.00 0.00 C ATOM 197 O ASP A 19 9.880 8.651 -3.339 1.00 0.00 O ATOM 198 CB ASP A 19 10.499 11.032 -4.477 1.00 0.00 C ATOM 199 CG ASP A 19 11.262 10.258 -5.534 1.00 0.00 C ATOM 200 OD1 ASP A 19 11.181 10.636 -6.721 1.00 0.00 O ATOM 201 OD2 ASP A 19 11.941 9.274 -5.173 1.00 0.00 O ATOM 0 H ASP A 19 8.751 12.215 -3.065 1.00 0.00 H new ATOM 0 HA ASP A 19 8.644 10.488 -5.416 1.00 0.00 H new ATOM 0 HB2 ASP A 19 10.569 12.099 -4.691 1.00 0.00 H new ATOM 0 HB3 ASP A 19 10.966 10.871 -3.505 1.00 0.00 H new ATOM 206 N GLU A 20 7.647 8.926 -3.360 1.00 0.00 N ATOM 207 CA GLU A 20 7.378 7.686 -2.640 1.00 0.00 C ATOM 208 C GLU A 20 6.110 7.017 -3.163 1.00 0.00 C ATOM 209 O GLU A 20 5.181 7.689 -3.612 1.00 0.00 O ATOM 210 CB GLU A 20 7.244 7.959 -1.141 1.00 0.00 C ATOM 211 CG GLU A 20 8.547 8.375 -0.478 1.00 0.00 C ATOM 212 CD GLU A 20 8.556 8.100 1.013 1.00 0.00 C ATOM 213 OE1 GLU A 20 8.129 8.987 1.781 1.00 0.00 O ATOM 214 OE2 GLU A 20 8.991 6.999 1.411 1.00 0.00 O ATOM 0 H GLU A 20 6.814 9.457 -3.612 1.00 0.00 H new ATOM 0 HA GLU A 20 8.218 7.011 -2.805 1.00 0.00 H new ATOM 0 HB2 GLU A 20 6.502 8.743 -0.988 1.00 0.00 H new ATOM 0 HB3 GLU A 20 6.866 7.062 -0.649 1.00 0.00 H new ATOM 0 HG2 GLU A 20 9.375 7.843 -0.947 1.00 0.00 H new ATOM 0 HG3 GLU A 20 8.714 9.439 -0.649 1.00 0.00 H new ATOM 221 N PHE A 21 6.079 5.690 -3.100 1.00 0.00 N ATOM 222 CA PHE A 21 4.926 4.930 -3.568 1.00 0.00 C ATOM 223 C PHE A 21 3.746 5.090 -2.614 1.00 0.00 C ATOM 224 O PHE A 21 3.926 5.229 -1.404 1.00 0.00 O ATOM 225 CB PHE A 21 5.287 3.449 -3.707 1.00 0.00 C ATOM 226 CG PHE A 21 4.114 2.527 -3.532 1.00 0.00 C ATOM 227 CD1 PHE A 21 3.073 2.529 -4.445 1.00 0.00 C ATOM 228 CD2 PHE A 21 4.054 1.660 -2.453 1.00 0.00 C ATOM 229 CE1 PHE A 21 1.992 1.681 -4.287 1.00 0.00 C ATOM 230 CE2 PHE A 21 2.976 0.810 -2.290 1.00 0.00 C ATOM 231 CZ PHE A 21 1.944 0.821 -3.208 1.00 0.00 C ATOM 0 H PHE A 21 6.839 5.119 -2.730 1.00 0.00 H new ATOM 0 HA PHE A 21 4.637 5.320 -4.544 1.00 0.00 H new ATOM 0 HB2 PHE A 21 5.727 3.281 -4.690 1.00 0.00 H new ATOM 0 HB3 PHE A 21 6.049 3.198 -2.969 1.00 0.00 H new ATOM 0 HD1 PHE A 21 3.106 3.201 -5.290 1.00 0.00 H new ATOM 0 HD2 PHE A 21 4.858 1.648 -1.732 1.00 0.00 H new ATOM 0 HE1 PHE A 21 1.187 1.691 -5.007 1.00 0.00 H new ATOM 0 HE2 PHE A 21 2.941 0.138 -1.445 1.00 0.00 H new ATOM 0 HZ PHE A 21 1.101 0.158 -3.082 1.00 0.00 H new ATOM 241 N TRP A 22 2.539 5.068 -3.168 1.00 0.00 N ATOM 242 CA TRP A 22 1.328 5.212 -2.367 1.00 0.00 C ATOM 243 C TRP A 22 0.378 4.043 -2.603 1.00 0.00 C ATOM 244 O TRP A 22 0.222 3.577 -3.732 1.00 0.00 O ATOM 245 CB TRP A 22 0.627 6.530 -2.697 1.00 0.00 C ATOM 246 CG TRP A 22 1.181 7.703 -1.946 1.00 0.00 C ATOM 247 CD1 TRP A 22 2.258 8.466 -2.297 1.00 0.00 C ATOM 248 CD2 TRP A 22 0.688 8.243 -0.715 1.00 0.00 C ATOM 249 NE1 TRP A 22 2.463 9.449 -1.359 1.00 0.00 N ATOM 250 CE2 TRP A 22 1.513 9.334 -0.379 1.00 0.00 C ATOM 251 CE3 TRP A 22 -0.372 7.913 0.134 1.00 0.00 C ATOM 252 CZ2 TRP A 22 1.311 10.094 0.770 1.00 0.00 C ATOM 253 CZ3 TRP A 22 -0.571 8.668 1.274 1.00 0.00 C ATOM 254 CH2 TRP A 22 0.266 9.748 1.584 1.00 0.00 C ATOM 0 H TRP A 22 2.373 4.952 -4.168 1.00 0.00 H new ATOM 0 HA TRP A 22 1.616 5.216 -1.316 1.00 0.00 H new ATOM 0 HB2 TRP A 22 0.712 6.720 -3.767 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -0.435 6.434 -2.474 1.00 0.00 H new ATOM 0 HD1 TRP A 22 2.860 8.318 -3.182 1.00 0.00 H new ATOM 0 HE1 TRP A 22 3.203 10.151 -1.388 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -1.024 7.083 -0.097 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 1.956 10.927 1.010 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 -1.386 8.421 1.938 1.00 0.00 H new ATOM 0 HH2 TRP A 22 0.083 10.319 2.483 1.00 0.00 H new ATOM 265 N ILE A 23 -0.254 3.575 -1.532 1.00 0.00 N ATOM 266 CA ILE A 23 -1.190 2.461 -1.624 1.00 0.00 C ATOM 267 C ILE A 23 -2.630 2.938 -1.463 1.00 0.00 C ATOM 268 O ILE A 23 -3.037 3.361 -0.381 1.00 0.00 O ATOM 269 CB ILE A 23 -0.895 1.387 -0.560 1.00 0.00 C ATOM 270 CG1 ILE A 23 -2.170 0.616 -0.215 1.00 0.00 C ATOM 271 CG2 ILE A 23 -0.303 2.027 0.687 1.00 0.00 C ATOM 272 CD1 ILE A 23 -2.908 0.095 -1.429 1.00 0.00 C ATOM 0 H ILE A 23 -0.135 3.950 -0.591 1.00 0.00 H new ATOM 0 HA ILE A 23 -1.063 2.024 -2.614 1.00 0.00 H new ATOM 0 HB ILE A 23 -0.167 0.684 -0.966 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -1.914 -0.223 0.432 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -2.835 1.266 0.354 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -0.100 1.256 1.430 1.00 0.00 H new ATOM 0 HG22 ILE A 23 0.626 2.536 0.429 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -1.010 2.748 1.097 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -3.801 -0.441 -1.109 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -3.195 0.931 -2.067 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -2.260 -0.581 -1.987 1.00 0.00 H new ATOM 284 N CYS A 24 -3.396 2.865 -2.546 1.00 0.00 N ATOM 285 CA CYS A 24 -4.791 3.288 -2.525 1.00 0.00 C ATOM 286 C CYS A 24 -5.719 2.092 -2.336 1.00 0.00 C ATOM 287 O CYS A 24 -5.635 1.105 -3.067 1.00 0.00 O ATOM 288 CB CYS A 24 -5.143 4.022 -3.820 1.00 0.00 C ATOM 289 SG CYS A 24 -6.887 4.477 -3.961 1.00 0.00 S ATOM 0 H CYS A 24 -3.074 2.517 -3.449 1.00 0.00 H new ATOM 0 HA CYS A 24 -4.926 3.967 -1.683 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -4.536 4.925 -3.889 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -4.874 3.391 -4.667 1.00 0.00 H new ATOM 0 HG CYS A 24 -7.617 3.592 -3.350 1.00 0.00 H new ATOM 295 N CYS A 25 -6.604 2.187 -1.349 1.00 0.00 N ATOM 296 CA CYS A 25 -7.547 1.113 -1.061 1.00 0.00 C ATOM 297 C CYS A 25 -8.808 1.254 -1.909 1.00 0.00 C ATOM 298 O CYS A 25 -9.096 2.329 -2.437 1.00 0.00 O ATOM 299 CB CYS A 25 -7.915 1.114 0.424 1.00 0.00 C ATOM 300 SG CYS A 25 -9.232 -0.065 0.864 1.00 0.00 S ATOM 0 H CYS A 25 -6.688 2.997 -0.735 1.00 0.00 H new ATOM 0 HA CYS A 25 -7.068 0.166 -1.309 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -7.024 0.882 1.008 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -8.231 2.118 0.709 1.00 0.00 H new ATOM 0 HG CYS A 25 -8.985 -0.574 2.035 1.00 0.00 H new ATOM 305 N ASP A 26 -9.555 0.163 -2.035 1.00 0.00 N ATOM 306 CA ASP A 26 -10.785 0.165 -2.817 1.00 0.00 C ATOM 307 C ASP A 26 -11.996 0.426 -1.926 1.00 0.00 C ATOM 308 O ASP A 26 -12.918 1.147 -2.309 1.00 0.00 O ATOM 309 CB ASP A 26 -10.952 -1.168 -3.548 1.00 0.00 C ATOM 310 CG ASP A 26 -11.763 -1.033 -4.822 1.00 0.00 C ATOM 311 OD1 ASP A 26 -11.770 0.071 -5.407 1.00 0.00 O ATOM 312 OD2 ASP A 26 -12.389 -2.031 -5.235 1.00 0.00 O ATOM 0 H ASP A 26 -9.330 -0.734 -1.605 1.00 0.00 H new ATOM 0 HA ASP A 26 -10.718 0.968 -3.552 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -9.969 -1.573 -3.788 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -11.438 -1.884 -2.885 1.00 0.00 H new ATOM 317 N LEU A 27 -11.986 -0.166 -0.737 1.00 0.00 N ATOM 318 CA LEU A 27 -13.084 0.001 0.210 1.00 0.00 C ATOM 319 C LEU A 27 -13.107 1.418 0.772 1.00 0.00 C ATOM 320 O LEU A 27 -14.033 2.186 0.512 1.00 0.00 O ATOM 321 CB LEU A 27 -12.959 -1.011 1.350 1.00 0.00 C ATOM 322 CG LEU A 27 -13.318 -2.457 1.007 1.00 0.00 C ATOM 323 CD1 LEU A 27 -12.087 -3.217 0.538 1.00 0.00 C ATOM 324 CD2 LEU A 27 -13.949 -3.148 2.207 1.00 0.00 C ATOM 0 H LEU A 27 -11.231 -0.766 -0.405 1.00 0.00 H new ATOM 0 HA LEU A 27 -14.019 -0.174 -0.321 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -11.933 -0.990 1.717 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -13.598 -0.684 2.171 1.00 0.00 H new ATOM 0 HG LEU A 27 -14.044 -2.448 0.194 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -12.363 -4.244 0.299 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -11.678 -2.735 -0.350 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -11.337 -3.218 1.329 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -14.198 -4.176 1.945 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -13.245 -3.146 3.040 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -14.856 -2.617 2.497 1.00 0.00 H new ATOM 336 N CYS A 28 -12.080 1.760 1.543 1.00 0.00 N ATOM 337 CA CYS A 28 -11.980 3.086 2.142 1.00 0.00 C ATOM 338 C CYS A 28 -11.680 4.140 1.080 1.00 0.00 C ATOM 339 O CYS A 28 -12.304 5.201 1.052 1.00 0.00 O ATOM 340 CB CYS A 28 -10.889 3.103 3.215 1.00 0.00 C ATOM 341 SG CYS A 28 -10.772 1.562 4.180 1.00 0.00 S ATOM 0 H CYS A 28 -11.305 1.137 1.768 1.00 0.00 H new ATOM 0 HA CYS A 28 -12.938 3.322 2.604 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -9.928 3.294 2.738 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -11.077 3.933 3.896 1.00 0.00 H new ATOM 0 HG CYS A 28 -9.554 1.110 4.130 1.00 0.00 H new ATOM 346 N GLU A 29 -10.722 3.840 0.209 1.00 0.00 N ATOM 347 CA GLU A 29 -10.340 4.763 -0.853 1.00 0.00 C ATOM 348 C GLU A 29 -9.606 5.974 -0.285 1.00 0.00 C ATOM 349 O GLU A 29 -9.862 7.110 -0.681 1.00 0.00 O ATOM 350 CB GLU A 29 -11.576 5.221 -1.630 1.00 0.00 C ATOM 351 CG GLU A 29 -11.299 5.516 -3.095 1.00 0.00 C ATOM 352 CD GLU A 29 -12.555 5.876 -3.865 1.00 0.00 C ATOM 353 OE1 GLU A 29 -13.418 6.579 -3.298 1.00 0.00 O ATOM 354 OE2 GLU A 29 -12.674 5.455 -5.035 1.00 0.00 O ATOM 0 H GLU A 29 -10.197 2.966 0.218 1.00 0.00 H new ATOM 0 HA GLU A 29 -9.667 4.237 -1.531 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -12.344 4.450 -1.562 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -11.981 6.116 -1.158 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -10.585 6.336 -3.168 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -10.832 4.645 -3.555 1.00 0.00 H new ATOM 361 N MET A 30 -8.693 5.721 0.647 1.00 0.00 N ATOM 362 CA MET A 30 -7.921 6.789 1.271 1.00 0.00 C ATOM 363 C MET A 30 -6.456 6.717 0.852 1.00 0.00 C ATOM 364 O MET A 30 -6.053 5.811 0.122 1.00 0.00 O ATOM 365 CB MET A 30 -8.033 6.707 2.794 1.00 0.00 C ATOM 366 CG MET A 30 -9.245 7.432 3.355 1.00 0.00 C ATOM 367 SD MET A 30 -9.074 7.820 5.107 1.00 0.00 S ATOM 368 CE MET A 30 -10.382 6.815 5.806 1.00 0.00 C ATOM 0 H MET A 30 -8.470 4.786 0.987 1.00 0.00 H new ATOM 0 HA MET A 30 -8.330 7.742 0.936 1.00 0.00 H new ATOM 0 HB2 MET A 30 -8.077 5.659 3.091 1.00 0.00 H new ATOM 0 HB3 MET A 30 -7.131 7.126 3.239 1.00 0.00 H new ATOM 0 HG2 MET A 30 -9.402 8.355 2.796 1.00 0.00 H new ATOM 0 HG3 MET A 30 -10.132 6.816 3.208 1.00 0.00 H new ATOM 0 HE1 MET A 30 -10.404 6.947 6.888 1.00 0.00 H new ATOM 0 HE2 MET A 30 -11.340 7.119 5.384 1.00 0.00 H new ATOM 0 HE3 MET A 30 -10.199 5.766 5.572 1.00 0.00 H new ATOM 378 N TRP A 31 -5.664 7.676 1.318 1.00 0.00 N ATOM 379 CA TRP A 31 -4.243 7.720 0.991 1.00 0.00 C ATOM 380 C TRP A 31 -3.404 7.156 2.132 1.00 0.00 C ATOM 381 O TRP A 31 -3.205 7.814 3.154 1.00 0.00 O ATOM 382 CB TRP A 31 -3.813 9.157 0.688 1.00 0.00 C ATOM 383 CG TRP A 31 -4.455 9.721 -0.544 1.00 0.00 C ATOM 384 CD1 TRP A 31 -4.700 9.063 -1.715 1.00 0.00 C ATOM 385 CD2 TRP A 31 -4.932 11.059 -0.725 1.00 0.00 C ATOM 386 NE1 TRP A 31 -5.300 9.912 -2.614 1.00 0.00 N ATOM 387 CE2 TRP A 31 -5.454 11.142 -2.031 1.00 0.00 C ATOM 388 CE3 TRP A 31 -4.970 12.194 0.089 1.00 0.00 C ATOM 389 CZ2 TRP A 31 -6.006 12.315 -2.538 1.00 0.00 C ATOM 390 CZ3 TRP A 31 -5.518 13.358 -0.417 1.00 0.00 C ATOM 391 CH2 TRP A 31 -6.030 13.411 -1.720 1.00 0.00 C ATOM 0 H TRP A 31 -5.981 8.433 1.923 1.00 0.00 H new ATOM 0 HA TRP A 31 -4.080 7.104 0.106 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -4.060 9.790 1.540 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -2.730 9.188 0.571 1.00 0.00 H new ATOM 0 HD1 TRP A 31 -4.458 8.028 -1.907 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -5.585 9.666 -3.562 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -4.578 12.163 1.095 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -6.401 12.358 -3.542 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -5.552 14.242 0.203 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -6.452 14.335 -2.086 1.00 0.00 H new ATOM 402 N PHE A 32 -2.914 5.934 1.952 1.00 0.00 N ATOM 403 CA PHE A 32 -2.097 5.281 2.968 1.00 0.00 C ATOM 404 C PHE A 32 -0.642 5.186 2.517 1.00 0.00 C ATOM 405 O PHE A 32 -0.302 5.562 1.395 1.00 0.00 O ATOM 406 CB PHE A 32 -2.641 3.883 3.270 1.00 0.00 C ATOM 407 CG PHE A 32 -4.126 3.853 3.492 1.00 0.00 C ATOM 408 CD1 PHE A 32 -4.717 4.686 4.428 1.00 0.00 C ATOM 409 CD2 PHE A 32 -4.931 2.991 2.765 1.00 0.00 C ATOM 410 CE1 PHE A 32 -6.083 4.662 4.635 1.00 0.00 C ATOM 411 CE2 PHE A 32 -6.298 2.962 2.968 1.00 0.00 C ATOM 412 CZ PHE A 32 -6.875 3.797 3.904 1.00 0.00 C ATOM 0 H PHE A 32 -3.068 5.376 1.112 1.00 0.00 H new ATOM 0 HA PHE A 32 -2.140 5.884 3.875 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -2.392 3.218 2.443 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -2.141 3.491 4.156 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -4.102 5.363 5.003 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -4.486 2.335 2.032 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -6.531 5.318 5.367 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -6.915 2.286 2.394 1.00 0.00 H new ATOM 0 HZ PHE A 32 -7.943 3.774 4.065 1.00 0.00 H new ATOM 422 N HIS A 33 0.213 4.682 3.401 1.00 0.00 N ATOM 423 CA HIS A 33 1.632 4.538 3.095 1.00 0.00 C ATOM 424 C HIS A 33 2.003 3.069 2.917 1.00 0.00 C ATOM 425 O HIS A 33 1.566 2.211 3.683 1.00 0.00 O ATOM 426 CB HIS A 33 2.481 5.159 4.205 1.00 0.00 C ATOM 427 CG HIS A 33 2.258 6.630 4.378 1.00 0.00 C ATOM 428 ND1 HIS A 33 2.037 7.219 5.605 1.00 0.00 N ATOM 429 CD2 HIS A 33 2.226 7.633 3.469 1.00 0.00 C ATOM 430 CE1 HIS A 33 1.876 8.520 5.443 1.00 0.00 C ATOM 431 NE2 HIS A 33 1.986 8.797 4.157 1.00 0.00 N ATOM 0 H HIS A 33 -0.052 4.367 4.334 1.00 0.00 H new ATOM 0 HA HIS A 33 1.831 5.061 2.160 1.00 0.00 H new ATOM 0 HB2 HIS A 33 2.261 4.653 5.145 1.00 0.00 H new ATOM 0 HB3 HIS A 33 3.534 4.983 3.987 1.00 0.00 H new ATOM 0 HD2 HIS A 33 2.364 7.536 2.402 1.00 0.00 H new ATOM 0 HE1 HIS A 33 1.687 9.236 6.229 1.00 0.00 H new ATOM 0 HE2 HIS A 33 1.906 9.725 3.742 1.00 0.00 H new ATOM 439 N GLY A 34 2.811 2.786 1.899 1.00 0.00 N ATOM 440 CA GLY A 34 3.226 1.420 1.639 1.00 0.00 C ATOM 441 C GLY A 34 3.669 0.699 2.896 1.00 0.00 C ATOM 442 O GLY A 34 3.179 -0.388 3.203 1.00 0.00 O ATOM 0 H GLY A 34 3.185 3.478 1.250 1.00 0.00 H new ATOM 0 HA2 GLY A 34 2.401 0.874 1.182 1.00 0.00 H new ATOM 0 HA3 GLY A 34 4.044 1.423 0.918 1.00 0.00 H new ATOM 446 N LYS A 35 4.601 1.303 3.625 1.00 0.00 N ATOM 447 CA LYS A 35 5.113 0.712 4.856 1.00 0.00 C ATOM 448 C LYS A 35 3.991 0.509 5.869 1.00 0.00 C ATOM 449 O LYS A 35 3.975 -0.479 6.603 1.00 0.00 O ATOM 450 CB LYS A 35 6.203 1.601 5.458 1.00 0.00 C ATOM 451 CG LYS A 35 5.693 2.946 5.943 1.00 0.00 C ATOM 452 CD LYS A 35 5.265 2.888 7.400 1.00 0.00 C ATOM 453 CE LYS A 35 5.466 4.227 8.094 1.00 0.00 C ATOM 454 NZ LYS A 35 4.743 5.326 7.397 1.00 0.00 N ATOM 0 H LYS A 35 5.018 2.202 3.385 1.00 0.00 H new ATOM 0 HA LYS A 35 5.540 -0.261 4.612 1.00 0.00 H new ATOM 0 HB2 LYS A 35 6.668 1.076 6.292 1.00 0.00 H new ATOM 0 HB3 LYS A 35 6.980 1.765 4.711 1.00 0.00 H new ATOM 0 HG2 LYS A 35 6.473 3.697 5.822 1.00 0.00 H new ATOM 0 HG3 LYS A 35 4.850 3.260 5.327 1.00 0.00 H new ATOM 0 HD2 LYS A 35 4.216 2.599 7.461 1.00 0.00 H new ATOM 0 HD3 LYS A 35 5.838 2.119 7.918 1.00 0.00 H new ATOM 0 HE2 LYS A 35 5.117 4.158 9.124 1.00 0.00 H new ATOM 0 HE3 LYS A 35 6.530 4.460 8.133 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 4.835 6.205 7.946 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 5.151 5.465 6.451 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 3.737 5.077 7.307 1.00 0.00 H new ATOM 468 N CYS A 36 3.053 1.450 5.903 1.00 0.00 N ATOM 469 CA CYS A 36 1.927 1.375 6.825 1.00 0.00 C ATOM 470 C CYS A 36 1.063 0.152 6.530 1.00 0.00 C ATOM 471 O CYS A 36 0.590 -0.523 7.445 1.00 0.00 O ATOM 472 CB CYS A 36 1.079 2.646 6.733 1.00 0.00 C ATOM 473 SG CYS A 36 1.584 3.961 7.887 1.00 0.00 S ATOM 0 H CYS A 36 3.051 2.274 5.302 1.00 0.00 H new ATOM 0 HA CYS A 36 2.323 1.283 7.836 1.00 0.00 H new ATOM 0 HB2 CYS A 36 1.130 3.031 5.715 1.00 0.00 H new ATOM 0 HB3 CYS A 36 0.037 2.390 6.925 1.00 0.00 H new ATOM 0 HG CYS A 36 0.795 3.959 8.920 1.00 0.00 H new ATOM 478 N VAL A 37 0.863 -0.128 5.246 1.00 0.00 N ATOM 479 CA VAL A 37 0.058 -1.270 4.830 1.00 0.00 C ATOM 480 C VAL A 37 0.905 -2.534 4.735 1.00 0.00 C ATOM 481 O VAL A 37 0.429 -3.583 4.299 1.00 0.00 O ATOM 482 CB VAL A 37 -0.617 -1.015 3.469 1.00 0.00 C ATOM 483 CG1 VAL A 37 -1.523 0.205 3.543 1.00 0.00 C ATOM 484 CG2 VAL A 37 0.430 -0.847 2.379 1.00 0.00 C ATOM 0 H VAL A 37 1.247 0.420 4.476 1.00 0.00 H new ATOM 0 HA VAL A 37 -0.712 -1.408 5.589 1.00 0.00 H new ATOM 0 HB VAL A 37 -1.232 -1.880 3.220 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -1.991 0.370 2.573 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -2.295 0.040 4.295 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -0.933 1.080 3.815 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -0.064 -0.668 1.424 1.00 0.00 H new ATOM 0 HG22 VAL A 37 1.073 -0.000 2.619 1.00 0.00 H new ATOM 0 HG23 VAL A 37 1.033 -1.753 2.311 1.00 0.00 H new ATOM 494 N LYS A 38 2.164 -2.429 5.147 1.00 0.00 N ATOM 495 CA LYS A 38 3.079 -3.563 5.111 1.00 0.00 C ATOM 496 C LYS A 38 3.302 -4.037 3.679 1.00 0.00 C ATOM 497 O LYS A 38 3.508 -5.226 3.434 1.00 0.00 O ATOM 498 CB LYS A 38 2.532 -4.713 5.961 1.00 0.00 C ATOM 499 CG LYS A 38 2.430 -4.382 7.440 1.00 0.00 C ATOM 500 CD LYS A 38 1.904 -5.561 8.240 1.00 0.00 C ATOM 501 CE LYS A 38 2.013 -5.312 9.737 1.00 0.00 C ATOM 502 NZ LYS A 38 1.072 -4.251 10.193 1.00 0.00 N ATOM 0 H LYS A 38 2.574 -1.569 5.510 1.00 0.00 H new ATOM 0 HA LYS A 38 4.036 -3.239 5.521 1.00 0.00 H new ATOM 0 HB2 LYS A 38 1.545 -4.990 5.590 1.00 0.00 H new ATOM 0 HB3 LYS A 38 3.175 -5.584 5.836 1.00 0.00 H new ATOM 0 HG2 LYS A 38 3.411 -4.094 7.818 1.00 0.00 H new ATOM 0 HG3 LYS A 38 1.771 -3.525 7.577 1.00 0.00 H new ATOM 0 HD2 LYS A 38 0.863 -5.746 7.976 1.00 0.00 H new ATOM 0 HD3 LYS A 38 2.464 -6.459 7.978 1.00 0.00 H new ATOM 0 HE2 LYS A 38 1.806 -6.237 10.275 1.00 0.00 H new ATOM 0 HE3 LYS A 38 3.034 -5.022 9.983 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 1.177 -4.111 11.218 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 1.286 -3.361 9.698 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 0.095 -4.539 9.981 1.00 0.00 H new ATOM 516 N ILE A 39 3.262 -3.100 2.738 1.00 0.00 N ATOM 517 CA ILE A 39 3.463 -3.422 1.330 1.00 0.00 C ATOM 518 C ILE A 39 4.697 -2.719 0.776 1.00 0.00 C ATOM 519 O ILE A 39 4.957 -1.557 1.089 1.00 0.00 O ATOM 520 CB ILE A 39 2.238 -3.030 0.483 1.00 0.00 C ATOM 521 CG1 ILE A 39 1.008 -3.823 0.928 1.00 0.00 C ATOM 522 CG2 ILE A 39 2.520 -3.264 -0.994 1.00 0.00 C ATOM 523 CD1 ILE A 39 -0.268 -3.399 0.234 1.00 0.00 C ATOM 0 H ILE A 39 3.092 -2.112 2.925 1.00 0.00 H new ATOM 0 HA ILE A 39 3.606 -4.501 1.270 1.00 0.00 H new ATOM 0 HB ILE A 39 2.036 -1.969 0.631 1.00 0.00 H new ATOM 0 HG12 ILE A 39 1.181 -4.882 0.738 1.00 0.00 H new ATOM 0 HG13 ILE A 39 0.882 -3.708 2.005 1.00 0.00 H new ATOM 0 HG21 ILE A 39 1.645 -2.983 -1.580 1.00 0.00 H new ATOM 0 HG22 ILE A 39 3.373 -2.659 -1.302 1.00 0.00 H new ATOM 0 HG23 ILE A 39 2.744 -4.318 -1.159 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -1.099 -4.004 0.598 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -0.465 -2.348 0.444 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -0.161 -3.540 -0.842 1.00 0.00 H new ATOM 535 N THR A 40 5.455 -3.431 -0.052 1.00 0.00 N ATOM 536 CA THR A 40 6.662 -2.876 -0.652 1.00 0.00 C ATOM 537 C THR A 40 6.353 -2.196 -1.981 1.00 0.00 C ATOM 538 O THR A 40 5.390 -2.534 -2.669 1.00 0.00 O ATOM 539 CB THR A 40 7.728 -3.964 -0.880 1.00 0.00 C ATOM 540 OG1 THR A 40 7.159 -5.064 -1.599 1.00 0.00 O ATOM 541 CG2 THR A 40 8.293 -4.455 0.444 1.00 0.00 C ATOM 0 H THR A 40 5.254 -4.394 -0.322 1.00 0.00 H new ATOM 0 HA THR A 40 7.052 -2.138 0.049 1.00 0.00 H new ATOM 0 HB THR A 40 8.539 -3.529 -1.464 1.00 0.00 H new ATOM 0 HG1 THR A 40 7.843 -5.751 -1.742 1.00 0.00 H new ATOM 0 HG21 THR A 40 9.044 -5.223 0.257 1.00 0.00 H new ATOM 0 HG22 THR A 40 8.751 -3.621 0.976 1.00 0.00 H new ATOM 0 HG23 THR A 40 7.489 -4.873 1.050 1.00 0.00 H new ATOM 549 N PRO A 41 7.189 -1.214 -2.352 1.00 0.00 N ATOM 550 CA PRO A 41 7.025 -0.467 -3.603 1.00 0.00 C ATOM 551 C PRO A 41 7.324 -1.320 -4.831 1.00 0.00 C ATOM 552 O PRO A 41 7.088 -0.899 -5.963 1.00 0.00 O ATOM 553 CB PRO A 41 8.048 0.664 -3.476 1.00 0.00 C ATOM 554 CG PRO A 41 9.085 0.136 -2.546 1.00 0.00 C ATOM 555 CD PRO A 41 8.357 -0.759 -1.581 1.00 0.00 C ATOM 0 HA PRO A 41 6.001 -0.121 -3.740 1.00 0.00 H new ATOM 0 HB2 PRO A 41 8.478 0.919 -4.445 1.00 0.00 H new ATOM 0 HB3 PRO A 41 7.589 1.571 -3.083 1.00 0.00 H new ATOM 0 HG2 PRO A 41 9.851 -0.417 -3.089 1.00 0.00 H new ATOM 0 HG3 PRO A 41 9.589 0.948 -2.022 1.00 0.00 H new ATOM 0 HD2 PRO A 41 8.979 -1.596 -1.262 1.00 0.00 H new ATOM 0 HD3 PRO A 41 8.059 -0.221 -0.681 1.00 0.00 H new ATOM 563 N ALA A 42 7.844 -2.521 -4.599 1.00 0.00 N ATOM 564 CA ALA A 42 8.173 -3.434 -5.687 1.00 0.00 C ATOM 565 C ALA A 42 7.028 -4.407 -5.952 1.00 0.00 C ATOM 566 O ALA A 42 6.738 -4.740 -7.101 1.00 0.00 O ATOM 567 CB ALA A 42 9.452 -4.195 -5.370 1.00 0.00 C ATOM 0 H ALA A 42 8.046 -2.884 -3.668 1.00 0.00 H new ATOM 0 HA ALA A 42 8.330 -2.843 -6.589 1.00 0.00 H new ATOM 0 HB1 ALA A 42 9.685 -4.873 -6.191 1.00 0.00 H new ATOM 0 HB2 ALA A 42 10.272 -3.489 -5.238 1.00 0.00 H new ATOM 0 HB3 ALA A 42 9.316 -4.769 -4.453 1.00 0.00 H new ATOM 573 N ARG A 43 6.383 -4.860 -4.882 1.00 0.00 N ATOM 574 CA ARG A 43 5.272 -5.796 -5.000 1.00 0.00 C ATOM 575 C ARG A 43 3.999 -5.077 -5.439 1.00 0.00 C ATOM 576 O ARG A 43 3.235 -5.591 -6.255 1.00 0.00 O ATOM 577 CB ARG A 43 5.034 -6.508 -3.667 1.00 0.00 C ATOM 578 CG ARG A 43 3.731 -7.290 -3.618 1.00 0.00 C ATOM 579 CD ARG A 43 3.287 -7.544 -2.186 1.00 0.00 C ATOM 580 NE ARG A 43 2.500 -8.768 -2.066 1.00 0.00 N ATOM 581 CZ ARG A 43 2.318 -9.415 -0.920 1.00 0.00 C ATOM 582 NH1 ARG A 43 2.863 -8.956 0.198 1.00 0.00 N ATOM 583 NH2 ARG A 43 1.588 -10.523 -0.891 1.00 0.00 N ATOM 0 H ARG A 43 6.611 -4.594 -3.924 1.00 0.00 H new ATOM 0 HA ARG A 43 5.531 -6.535 -5.758 1.00 0.00 H new ATOM 0 HB2 ARG A 43 5.864 -7.188 -3.475 1.00 0.00 H new ATOM 0 HB3 ARG A 43 5.035 -5.770 -2.865 1.00 0.00 H new ATOM 0 HG2 ARG A 43 2.955 -6.739 -4.148 1.00 0.00 H new ATOM 0 HG3 ARG A 43 3.857 -8.241 -4.135 1.00 0.00 H new ATOM 0 HD2 ARG A 43 4.163 -7.612 -1.541 1.00 0.00 H new ATOM 0 HD3 ARG A 43 2.697 -6.698 -1.834 1.00 0.00 H new ATOM 0 HE ARG A 43 2.066 -9.147 -2.908 1.00 0.00 H new ATOM 0 HH11 ARG A 43 3.424 -8.104 0.180 1.00 0.00 H new ATOM 0 HH12 ARG A 43 2.722 -9.455 1.076 1.00 0.00 H new ATOM 0 HH21 ARG A 43 1.166 -10.878 -1.749 1.00 0.00 H new ATOM 0 HH22 ARG A 43 1.449 -11.019 -0.011 1.00 0.00 H new ATOM 597 N ALA A 44 3.780 -3.886 -4.891 1.00 0.00 N ATOM 598 CA ALA A 44 2.601 -3.097 -5.228 1.00 0.00 C ATOM 599 C ALA A 44 2.307 -3.159 -6.722 1.00 0.00 C ATOM 600 O ALA A 44 1.149 -3.220 -7.133 1.00 0.00 O ATOM 601 CB ALA A 44 2.790 -1.653 -4.785 1.00 0.00 C ATOM 0 H ALA A 44 4.403 -3.447 -4.213 1.00 0.00 H new ATOM 0 HA ALA A 44 1.747 -3.520 -4.699 1.00 0.00 H new ATOM 0 HB1 ALA A 44 1.903 -1.074 -5.042 1.00 0.00 H new ATOM 0 HB2 ALA A 44 2.944 -1.621 -3.706 1.00 0.00 H new ATOM 0 HB3 ALA A 44 3.659 -1.229 -5.289 1.00 0.00 H new ATOM 607 N GLU A 45 3.363 -3.142 -7.530 1.00 0.00 N ATOM 608 CA GLU A 45 3.215 -3.195 -8.980 1.00 0.00 C ATOM 609 C GLU A 45 2.259 -4.312 -9.389 1.00 0.00 C ATOM 610 O GLU A 45 1.418 -4.133 -10.271 1.00 0.00 O ATOM 611 CB GLU A 45 4.577 -3.405 -9.646 1.00 0.00 C ATOM 612 CG GLU A 45 5.549 -2.259 -9.418 1.00 0.00 C ATOM 613 CD GLU A 45 5.425 -1.172 -10.468 1.00 0.00 C ATOM 614 OE1 GLU A 45 4.985 -1.484 -11.595 1.00 0.00 O ATOM 615 OE2 GLU A 45 5.768 -0.011 -10.164 1.00 0.00 O ATOM 0 H GLU A 45 4.329 -3.092 -7.206 1.00 0.00 H new ATOM 0 HA GLU A 45 2.798 -2.244 -9.312 1.00 0.00 H new ATOM 0 HB2 GLU A 45 5.019 -4.326 -9.267 1.00 0.00 H new ATOM 0 HB3 GLU A 45 4.431 -3.539 -10.718 1.00 0.00 H new ATOM 0 HG2 GLU A 45 5.373 -1.829 -8.432 1.00 0.00 H new ATOM 0 HG3 GLU A 45 6.568 -2.646 -9.419 1.00 0.00 H new ATOM 622 N HIS A 46 2.395 -5.466 -8.743 1.00 0.00 N ATOM 623 CA HIS A 46 1.544 -6.613 -9.039 1.00 0.00 C ATOM 624 C HIS A 46 0.184 -6.468 -8.364 1.00 0.00 C ATOM 625 O HIS A 46 -0.833 -6.919 -8.893 1.00 0.00 O ATOM 626 CB HIS A 46 2.219 -7.907 -8.580 1.00 0.00 C ATOM 627 CG HIS A 46 3.593 -8.097 -9.143 1.00 0.00 C ATOM 628 ND1 HIS A 46 3.901 -9.078 -10.063 1.00 0.00 N ATOM 629 CD2 HIS A 46 4.745 -7.425 -8.912 1.00 0.00 C ATOM 630 CE1 HIS A 46 5.183 -9.001 -10.373 1.00 0.00 C ATOM 631 NE2 HIS A 46 5.718 -8.007 -9.688 1.00 0.00 N ATOM 0 H HIS A 46 3.086 -5.631 -8.011 1.00 0.00 H new ATOM 0 HA HIS A 46 1.392 -6.654 -10.118 1.00 0.00 H new ATOM 0 HB2 HIS A 46 2.277 -7.910 -7.492 1.00 0.00 H new ATOM 0 HB3 HIS A 46 1.597 -8.754 -8.868 1.00 0.00 H new ATOM 0 HD2 HIS A 46 4.875 -6.588 -8.243 1.00 0.00 H new ATOM 0 HE1 HIS A 46 5.705 -9.642 -11.068 1.00 0.00 H new ATOM 0 HE2 HIS A 46 6.695 -7.718 -9.728 1.00 0.00 H new ATOM 640 N ILE A 47 0.172 -5.838 -7.195 1.00 0.00 N ATOM 641 CA ILE A 47 -1.063 -5.634 -6.449 1.00 0.00 C ATOM 642 C ILE A 47 -1.963 -4.617 -7.144 1.00 0.00 C ATOM 643 O ILE A 47 -1.494 -3.590 -7.635 1.00 0.00 O ATOM 644 CB ILE A 47 -0.782 -5.156 -5.012 1.00 0.00 C ATOM 645 CG1 ILE A 47 0.070 -6.186 -4.267 1.00 0.00 C ATOM 646 CG2 ILE A 47 -2.087 -4.905 -4.272 1.00 0.00 C ATOM 647 CD1 ILE A 47 0.449 -5.757 -2.867 1.00 0.00 C ATOM 0 H ILE A 47 1.005 -5.460 -6.743 1.00 0.00 H new ATOM 0 HA ILE A 47 -1.570 -6.598 -6.409 1.00 0.00 H new ATOM 0 HB ILE A 47 -0.228 -4.218 -5.058 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -0.476 -7.128 -4.214 1.00 0.00 H new ATOM 0 HG13 ILE A 47 0.978 -6.376 -4.839 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -1.871 -4.568 -3.258 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -2.660 -4.139 -4.795 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -2.666 -5.828 -4.232 1.00 0.00 H new ATOM 0 HD11 ILE A 47 1.052 -6.535 -2.399 1.00 0.00 H new ATOM 0 HD12 ILE A 47 1.023 -4.831 -2.913 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -0.454 -5.595 -2.279 1.00 0.00 H new ATOM 659 N LYS A 48 -3.259 -4.908 -7.179 1.00 0.00 N ATOM 660 CA LYS A 48 -4.227 -4.019 -7.810 1.00 0.00 C ATOM 661 C LYS A 48 -5.460 -3.843 -6.929 1.00 0.00 C ATOM 662 O LYS A 48 -6.331 -4.711 -6.887 1.00 0.00 O ATOM 663 CB LYS A 48 -4.638 -4.567 -9.178 1.00 0.00 C ATOM 664 CG LYS A 48 -3.758 -4.083 -10.317 1.00 0.00 C ATOM 665 CD LYS A 48 -2.463 -4.874 -10.396 1.00 0.00 C ATOM 666 CE LYS A 48 -1.848 -4.798 -11.785 1.00 0.00 C ATOM 667 NZ LYS A 48 -2.457 -5.789 -12.716 1.00 0.00 N ATOM 0 H LYS A 48 -3.663 -5.754 -6.777 1.00 0.00 H new ATOM 0 HA LYS A 48 -3.755 -3.045 -7.943 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -4.611 -5.656 -9.147 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -5.670 -4.280 -9.380 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -4.299 -4.173 -11.259 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -3.532 -3.026 -10.179 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -1.755 -4.489 -9.662 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -2.655 -5.916 -10.138 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -1.981 -3.793 -12.186 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -0.775 -4.975 -11.717 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -2.011 -5.706 -13.652 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -2.309 -6.750 -12.346 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -3.477 -5.604 -12.801 1.00 0.00 H new ATOM 681 N GLN A 49 -5.525 -2.716 -6.228 1.00 0.00 N ATOM 682 CA GLN A 49 -6.653 -2.428 -5.349 1.00 0.00 C ATOM 683 C GLN A 49 -6.652 -3.358 -4.140 1.00 0.00 C ATOM 684 O GLN A 49 -7.639 -4.042 -3.870 1.00 0.00 O ATOM 685 CB GLN A 49 -7.971 -2.566 -6.113 1.00 0.00 C ATOM 686 CG GLN A 49 -8.005 -1.781 -7.414 1.00 0.00 C ATOM 687 CD GLN A 49 -9.226 -2.098 -8.255 1.00 0.00 C ATOM 688 OE1 GLN A 49 -9.304 -3.154 -8.884 1.00 0.00 O ATOM 689 NE2 GLN A 49 -10.188 -1.183 -8.271 1.00 0.00 N ATOM 0 H GLN A 49 -4.811 -1.988 -6.251 1.00 0.00 H new ATOM 0 HA GLN A 49 -6.553 -1.402 -4.995 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -8.147 -3.620 -6.329 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -8.788 -2.231 -5.475 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -7.989 -0.714 -7.191 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -7.105 -2.000 -7.989 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -10.082 -0.322 -7.735 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -11.033 -1.341 -8.819 1.00 0.00 H new ATOM 698 N TYR A 50 -5.538 -3.379 -3.417 1.00 0.00 N ATOM 699 CA TYR A 50 -5.407 -4.227 -2.238 1.00 0.00 C ATOM 700 C TYR A 50 -6.349 -3.767 -1.129 1.00 0.00 C ATOM 701 O TYR A 50 -6.684 -2.586 -1.033 1.00 0.00 O ATOM 702 CB TYR A 50 -3.963 -4.217 -1.734 1.00 0.00 C ATOM 703 CG TYR A 50 -3.836 -4.513 -0.257 1.00 0.00 C ATOM 704 CD1 TYR A 50 -4.111 -5.780 0.243 1.00 0.00 C ATOM 705 CD2 TYR A 50 -3.442 -3.527 0.639 1.00 0.00 C ATOM 706 CE1 TYR A 50 -3.996 -6.056 1.592 1.00 0.00 C ATOM 707 CE2 TYR A 50 -3.324 -3.794 1.989 1.00 0.00 C ATOM 708 CZ TYR A 50 -3.602 -5.059 2.461 1.00 0.00 C ATOM 709 OH TYR A 50 -3.487 -5.329 3.805 1.00 0.00 O ATOM 0 H TYR A 50 -4.712 -2.818 -3.627 1.00 0.00 H new ATOM 0 HA TYR A 50 -5.678 -5.244 -2.521 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -3.386 -4.953 -2.294 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -3.522 -3.242 -1.940 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -4.420 -6.562 -0.434 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -3.224 -2.534 0.273 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -4.213 -7.046 1.964 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -3.016 -3.016 2.671 1.00 0.00 H new ATOM 0 HH TYR A 50 -2.616 -5.017 4.128 1.00 0.00 H new ATOM 719 N LYS A 51 -6.772 -4.709 -0.293 1.00 0.00 N ATOM 720 CA LYS A 51 -7.673 -4.404 0.812 1.00 0.00 C ATOM 721 C LYS A 51 -6.890 -4.008 2.059 1.00 0.00 C ATOM 722 O LYS A 51 -6.478 -4.863 2.844 1.00 0.00 O ATOM 723 CB LYS A 51 -8.565 -5.609 1.117 1.00 0.00 C ATOM 724 CG LYS A 51 -9.466 -5.408 2.324 1.00 0.00 C ATOM 725 CD LYS A 51 -10.458 -6.549 2.475 1.00 0.00 C ATOM 726 CE LYS A 51 -11.774 -6.240 1.778 1.00 0.00 C ATOM 727 NZ LYS A 51 -11.719 -6.555 0.324 1.00 0.00 N ATOM 0 H LYS A 51 -6.505 -5.691 -0.360 1.00 0.00 H new ATOM 0 HA LYS A 51 -8.299 -3.562 0.516 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -9.182 -5.824 0.245 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -7.936 -6.483 1.285 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -8.857 -5.332 3.225 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -10.006 -4.466 2.224 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -10.031 -7.461 2.059 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -10.641 -6.736 3.533 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -12.575 -6.814 2.244 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -12.017 -5.186 1.912 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -12.686 -6.660 -0.045 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -11.238 -5.783 -0.180 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -11.195 -7.442 0.181 1.00 0.00 H new ATOM 741 N CYS A 52 -6.688 -2.706 2.238 1.00 0.00 N ATOM 742 CA CYS A 52 -5.955 -2.197 3.390 1.00 0.00 C ATOM 743 C CYS A 52 -6.342 -2.953 4.658 1.00 0.00 C ATOM 744 O CYS A 52 -7.438 -3.501 4.774 1.00 0.00 O ATOM 745 CB CYS A 52 -6.225 -0.702 3.572 1.00 0.00 C ATOM 746 SG CYS A 52 -7.716 -0.329 4.550 1.00 0.00 S ATOM 0 H CYS A 52 -7.022 -1.985 1.599 1.00 0.00 H new ATOM 0 HA CYS A 52 -4.891 -2.348 3.208 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -5.362 -0.244 4.056 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -6.322 -0.239 2.590 1.00 0.00 H new ATOM 0 HG CYS A 52 -8.656 -1.174 4.247 1.00 0.00 H new ATOM 751 N PRO A 53 -5.421 -2.983 5.633 1.00 0.00 N ATOM 752 CA PRO A 53 -5.642 -3.667 6.910 1.00 0.00 C ATOM 753 C PRO A 53 -6.677 -2.958 7.776 1.00 0.00 C ATOM 754 O PRO A 53 -7.135 -3.500 8.782 1.00 0.00 O ATOM 755 CB PRO A 53 -4.266 -3.624 7.579 1.00 0.00 C ATOM 756 CG PRO A 53 -3.589 -2.441 6.977 1.00 0.00 C ATOM 757 CD PRO A 53 -4.093 -2.351 5.563 1.00 0.00 C ATOM 0 HA PRO A 53 -6.032 -4.675 6.770 1.00 0.00 H new ATOM 0 HB2 PRO A 53 -4.355 -3.522 8.661 1.00 0.00 H new ATOM 0 HB3 PRO A 53 -3.705 -4.540 7.390 1.00 0.00 H new ATOM 0 HG2 PRO A 53 -3.822 -1.533 7.533 1.00 0.00 H new ATOM 0 HG3 PRO A 53 -2.506 -2.558 6.998 1.00 0.00 H new ATOM 0 HD2 PRO A 53 -4.158 -1.317 5.225 1.00 0.00 H new ATOM 0 HD3 PRO A 53 -3.436 -2.873 4.868 1.00 0.00 H new ATOM 765 N SER A 54 -7.042 -1.743 7.379 1.00 0.00 N ATOM 766 CA SER A 54 -8.022 -0.958 8.121 1.00 0.00 C ATOM 767 C SER A 54 -9.423 -1.536 7.949 1.00 0.00 C ATOM 768 O SER A 54 -10.214 -1.569 8.893 1.00 0.00 O ATOM 769 CB SER A 54 -7.998 0.499 7.655 1.00 0.00 C ATOM 770 OG SER A 54 -8.436 1.370 8.683 1.00 0.00 O ATOM 0 H SER A 54 -6.674 -1.281 6.548 1.00 0.00 H new ATOM 0 HA SER A 54 -7.758 -0.998 9.178 1.00 0.00 H new ATOM 0 HB2 SER A 54 -6.987 0.770 7.350 1.00 0.00 H new ATOM 0 HB3 SER A 54 -8.637 0.615 6.779 1.00 0.00 H new ATOM 0 HG SER A 54 -8.410 2.295 8.361 1.00 0.00 H new ATOM 776 N CYS A 55 -9.725 -1.990 6.738 1.00 0.00 N ATOM 777 CA CYS A 55 -11.031 -2.566 6.440 1.00 0.00 C ATOM 778 C CYS A 55 -11.017 -4.078 6.644 1.00 0.00 C ATOM 779 O CYS A 55 -11.796 -4.615 7.432 1.00 0.00 O ATOM 780 CB CYS A 55 -11.440 -2.238 5.002 1.00 0.00 C ATOM 781 SG CYS A 55 -10.080 -2.360 3.796 1.00 0.00 S ATOM 0 H CYS A 55 -9.083 -1.970 5.946 1.00 0.00 H new ATOM 0 HA CYS A 55 -11.758 -2.131 7.126 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -12.241 -2.913 4.700 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -11.848 -1.227 4.973 1.00 0.00 H new ATOM 0 HG CYS A 55 -9.031 -2.864 4.375 1.00 0.00 H new ATOM 786 N SER A 56 -10.127 -4.759 5.929 1.00 0.00 N ATOM 787 CA SER A 56 -10.014 -6.209 6.029 1.00 0.00 C ATOM 788 C SER A 56 -10.086 -6.661 7.485 1.00 0.00 C ATOM 789 O SER A 56 -10.432 -7.805 7.775 1.00 0.00 O ATOM 790 CB SER A 56 -8.703 -6.684 5.400 1.00 0.00 C ATOM 791 OG SER A 56 -8.174 -7.795 6.103 1.00 0.00 O ATOM 0 H SER A 56 -9.474 -4.329 5.274 1.00 0.00 H new ATOM 0 HA SER A 56 -10.850 -6.652 5.488 1.00 0.00 H new ATOM 0 HB2 SER A 56 -8.873 -6.956 4.358 1.00 0.00 H new ATOM 0 HB3 SER A 56 -7.979 -5.870 5.402 1.00 0.00 H new ATOM 0 HG SER A 56 -7.337 -8.081 5.681 1.00 0.00 H new ATOM 797 N ASN A 57 -9.756 -5.752 8.397 1.00 0.00 N ATOM 798 CA ASN A 57 -9.782 -6.055 9.823 1.00 0.00 C ATOM 799 C ASN A 57 -11.190 -6.431 10.274 1.00 0.00 C ATOM 800 O ASN A 57 -11.427 -7.543 10.747 1.00 0.00 O ATOM 801 CB ASN A 57 -9.279 -4.857 10.630 1.00 0.00 C ATOM 802 CG ASN A 57 -9.742 -4.896 12.074 1.00 0.00 C ATOM 803 OD1 ASN A 57 -10.939 -4.978 12.351 1.00 0.00 O ATOM 804 ND2 ASN A 57 -8.793 -4.838 13.001 1.00 0.00 N ATOM 0 H ASN A 57 -9.467 -4.800 8.174 1.00 0.00 H new ATOM 0 HA ASN A 57 -9.124 -6.906 10.000 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -8.190 -4.835 10.601 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -9.629 -3.936 10.164 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -9.044 -4.861 13.989 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -7.813 -4.771 12.725 1.00 0.00 H new