USER MOD reduce.3.24.130724 H: found=0, std=0, add=469, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 467 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 58 GLN : amide:sc= 0 X(o=0,f=-0.43) USER MOD Set 1.2: A 59 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 56 HIS : no HD1:sc= 0.0474 K(o=-2,f=-18!) USER MOD Set 2.2: A 57 GLN :FLIP amide:sc= -2.07 F(o=-3!,f=-2) USER MOD Single : A 7 SER OG : rot -33:sc= 0.0156 USER MOD Single : A 9 SER OG : rot -150:sc= -0.166 USER MOD Single : A 12 GLN : amide:sc= 0 K(o=0,f=-0.87) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 ASN : amide:sc= -1.55 K(o=-1.5,f=-4.6!) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=-0.067) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HD1:sc= -1.37 K(o=-1.4,f=-3.5!) USER MOD Single : A 32 THR OG1 : rot 180:sc= -0.0577 USER MOD Single : A 41 THR OG1 : rot 61:sc= 1.96 USER MOD Single : A 42 LYS NZ :NH3+ 159:sc= -0.136 (180deg=-0.808) USER MOD Single : A 43 TYR OH : rot 150:sc= -0.624 USER MOD Single : A 45 GLN :FLIP amide:sc= -3.54! C(o=-4.5!,f=-3.5!) USER MOD Single : A 49 GLN : amide:sc= -1.49 K(o=-1.5,f=-2.6) USER MOD Single : A 52 THR OG1 : rot 61:sc= -0.0916 USER MOD Single : A 54 HIS : no HD1:sc= -0.0377 X(o=-0.038,f=-0.038) USER MOD Single : A 65 LYS NZ :NH3+ -115:sc= -1.74 (180deg=-4.14!) USER MOD ----------------------------------------------------------------- ATOM 90 N SER A 7 -7.148 -2.663 -7.152 1.00 0.00 N ATOM 91 CA SER A 7 -5.718 -2.343 -7.016 1.00 0.00 C ATOM 92 C SER A 7 -5.440 -0.868 -7.326 1.00 0.00 C ATOM 93 O SER A 7 -4.284 -0.473 -7.457 1.00 0.00 O ATOM 94 CB SER A 7 -4.897 -3.231 -7.969 1.00 0.00 C ATOM 95 OG SER A 7 -5.169 -2.855 -9.313 1.00 0.00 O ATOM 0 HA SER A 7 -5.427 -2.533 -5.983 1.00 0.00 H new ATOM 0 HB2 SER A 7 -3.833 -3.124 -7.758 1.00 0.00 H new ATOM 0 HB3 SER A 7 -5.149 -4.280 -7.815 1.00 0.00 H new ATOM 0 HG SER A 7 -6.098 -2.552 -9.386 1.00 0.00 H new ATOM 101 N GLU A 8 -6.502 -0.053 -7.439 1.00 0.00 N ATOM 102 CA GLU A 8 -6.360 1.384 -7.736 1.00 0.00 C ATOM 103 C GLU A 8 -5.629 2.107 -6.589 1.00 0.00 C ATOM 104 O GLU A 8 -4.727 2.907 -6.827 1.00 0.00 O ATOM 105 CB GLU A 8 -7.775 1.996 -7.952 1.00 0.00 C ATOM 106 CG GLU A 8 -7.689 3.460 -8.473 1.00 0.00 C ATOM 107 CD GLU A 8 -9.087 4.061 -8.698 1.00 0.00 C ATOM 108 OE1 GLU A 8 -10.048 3.308 -8.774 1.00 0.00 O ATOM 109 OE2 GLU A 8 -9.168 5.275 -8.798 1.00 0.00 O ATOM 0 H GLU A 8 -7.467 -0.363 -7.329 1.00 0.00 H new ATOM 0 HA GLU A 8 -5.765 1.510 -8.641 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -8.331 1.387 -8.665 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -8.329 1.974 -7.014 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -7.140 4.071 -7.756 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -7.127 3.483 -9.407 1.00 0.00 H new ATOM 116 N SER A 9 -6.035 1.823 -5.344 1.00 0.00 N ATOM 117 CA SER A 9 -5.419 2.446 -4.159 1.00 0.00 C ATOM 118 C SER A 9 -3.997 1.899 -3.953 1.00 0.00 C ATOM 119 O SER A 9 -3.062 2.660 -3.709 1.00 0.00 O ATOM 120 CB SER A 9 -6.284 2.137 -2.922 1.00 0.00 C ATOM 121 OG SER A 9 -6.368 0.728 -2.755 1.00 0.00 O ATOM 0 H SER A 9 -6.786 1.167 -5.129 1.00 0.00 H new ATOM 0 HA SER A 9 -5.359 3.524 -4.305 1.00 0.00 H new ATOM 0 HB2 SER A 9 -5.849 2.596 -2.034 1.00 0.00 H new ATOM 0 HB3 SER A 9 -7.280 2.562 -3.044 1.00 0.00 H new ATOM 0 HG SER A 9 -7.223 0.499 -2.334 1.00 0.00 H new ATOM 127 N LEU A 10 -3.857 0.570 -4.052 1.00 0.00 N ATOM 128 CA LEU A 10 -2.567 -0.115 -3.870 1.00 0.00 C ATOM 129 C LEU A 10 -1.525 0.390 -4.877 1.00 0.00 C ATOM 130 O LEU A 10 -0.323 0.383 -4.596 1.00 0.00 O ATOM 131 CB LEU A 10 -2.763 -1.653 -4.044 1.00 0.00 C ATOM 132 CG LEU A 10 -4.016 -2.184 -3.263 1.00 0.00 C ATOM 133 CD1 LEU A 10 -4.102 -3.733 -3.397 1.00 0.00 C ATOM 134 CD2 LEU A 10 -3.952 -1.793 -1.766 1.00 0.00 C ATOM 0 H LEU A 10 -4.632 -0.060 -4.260 1.00 0.00 H new ATOM 0 HA LEU A 10 -2.203 0.101 -2.865 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.872 -1.886 -5.103 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.871 -2.173 -3.693 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.905 -1.726 -3.697 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -4.974 -4.097 -2.853 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.192 -4.003 -4.449 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.201 -4.185 -2.983 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -4.834 -2.175 -1.252 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -3.056 -2.221 -1.316 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.921 -0.707 -1.675 1.00 0.00 H new ATOM 146 N ARG A 11 -2.001 0.819 -6.056 1.00 0.00 N ATOM 147 CA ARG A 11 -1.122 1.324 -7.120 1.00 0.00 C ATOM 148 C ARG A 11 -0.316 2.510 -6.596 1.00 0.00 C ATOM 149 O ARG A 11 0.869 2.636 -6.890 1.00 0.00 O ATOM 150 CB ARG A 11 -1.975 1.761 -8.345 1.00 0.00 C ATOM 151 CG ARG A 11 -1.071 2.212 -9.527 1.00 0.00 C ATOM 152 CD ARG A 11 -1.915 2.633 -10.744 1.00 0.00 C ATOM 153 NE ARG A 11 -1.008 3.022 -11.832 1.00 0.00 N ATOM 154 CZ ARG A 11 -0.320 2.118 -12.552 1.00 0.00 C ATOM 155 NH1 ARG A 11 -0.437 0.834 -12.308 1.00 0.00 N ATOM 156 NH2 ARG A 11 0.483 2.524 -13.492 1.00 0.00 N ATOM 0 H ARG A 11 -2.992 0.826 -6.296 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.438 0.534 -7.429 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.609 0.934 -8.664 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.637 2.578 -8.058 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -0.443 3.045 -9.211 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -0.403 1.398 -9.808 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -2.556 1.811 -11.062 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -2.569 3.464 -10.481 1.00 0.00 H new ATOM 0 HE ARG A 11 -0.896 4.012 -12.049 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -1.056 0.510 -11.564 1.00 0.00 H new ATOM 0 HH12 ARG A 11 0.091 0.159 -12.862 1.00 0.00 H new ATOM 0 HH21 ARG A 11 0.587 3.521 -13.678 1.00 0.00 H new ATOM 0 HH22 ARG A 11 1.008 1.845 -14.043 1.00 0.00 H new ATOM 170 N GLN A 12 -0.980 3.379 -5.826 1.00 0.00 N ATOM 171 CA GLN A 12 -0.323 4.559 -5.250 1.00 0.00 C ATOM 172 C GLN A 12 0.394 5.395 -6.353 1.00 0.00 C ATOM 173 O GLN A 12 -0.233 5.798 -7.334 1.00 0.00 O ATOM 174 CB GLN A 12 0.676 4.085 -4.148 1.00 0.00 C ATOM 175 CG GLN A 12 -0.070 3.403 -2.969 1.00 0.00 C ATOM 176 CD GLN A 12 0.911 2.934 -1.878 1.00 0.00 C ATOM 177 OE1 GLN A 12 2.109 3.225 -1.942 1.00 0.00 O ATOM 178 NE2 GLN A 12 0.472 2.216 -0.876 1.00 0.00 N ATOM 0 H GLN A 12 -1.968 3.289 -5.588 1.00 0.00 H new ATOM 0 HA GLN A 12 -1.070 5.212 -4.799 1.00 0.00 H new ATOM 0 HB2 GLN A 12 1.394 3.387 -4.580 1.00 0.00 H new ATOM 0 HB3 GLN A 12 1.244 4.938 -3.777 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -0.788 4.101 -2.539 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -0.638 2.550 -3.341 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -0.517 1.972 -0.818 1.00 0.00 H new ATOM 0 HE22 GLN A 12 1.119 1.900 -0.153 1.00 0.00 H new ATOM 187 N GLY A 13 1.706 5.638 -6.180 1.00 0.00 N ATOM 188 CA GLY A 13 2.509 6.407 -7.141 1.00 0.00 C ATOM 189 C GLY A 13 2.223 7.902 -7.023 1.00 0.00 C ATOM 190 O GLY A 13 2.570 8.687 -7.907 1.00 0.00 O ATOM 0 H GLY A 13 2.235 5.307 -5.373 1.00 0.00 H new ATOM 0 HA2 GLY A 13 3.569 6.221 -6.965 1.00 0.00 H new ATOM 0 HA3 GLY A 13 2.290 6.070 -8.154 1.00 0.00 H new ATOM 194 N GLY A 14 1.590 8.285 -5.909 1.00 0.00 N ATOM 195 CA GLY A 14 1.250 9.689 -5.630 1.00 0.00 C ATOM 196 C GLY A 14 2.458 10.440 -5.077 1.00 0.00 C ATOM 197 O GLY A 14 2.349 11.604 -4.686 1.00 0.00 O ATOM 0 H GLY A 14 1.299 7.636 -5.177 1.00 0.00 H new ATOM 0 HA2 GLY A 14 0.903 10.172 -6.543 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.429 9.734 -4.914 1.00 0.00 H new ATOM 201 N GLY A 15 3.609 9.759 -5.034 1.00 0.00 N ATOM 202 CA GLY A 15 4.847 10.355 -4.516 1.00 0.00 C ATOM 203 C GLY A 15 4.746 10.601 -3.009 1.00 0.00 C ATOM 204 O GLY A 15 5.350 9.879 -2.213 1.00 0.00 O ATOM 0 H GLY A 15 3.709 8.795 -5.352 1.00 0.00 H new ATOM 0 HA2 GLY A 15 5.688 9.694 -4.725 1.00 0.00 H new ATOM 0 HA3 GLY A 15 5.045 11.296 -5.030 1.00 0.00 H new ATOM 208 N LYS A 16 3.964 11.623 -2.618 1.00 0.00 N ATOM 209 CA LYS A 16 3.766 11.965 -1.187 1.00 0.00 C ATOM 210 C LYS A 16 2.651 11.090 -0.649 1.00 0.00 C ATOM 211 O LYS A 16 1.499 11.235 -1.052 1.00 0.00 O ATOM 212 CB LYS A 16 3.385 13.478 -1.026 1.00 0.00 C ATOM 213 CG LYS A 16 4.650 14.382 -0.908 1.00 0.00 C ATOM 214 CD LYS A 16 5.537 14.276 -2.183 1.00 0.00 C ATOM 215 CE LYS A 16 6.810 15.122 -2.034 1.00 0.00 C ATOM 216 NZ LYS A 16 7.613 15.000 -3.283 1.00 0.00 N ATOM 0 H LYS A 16 3.458 12.228 -3.265 1.00 0.00 H new ATOM 0 HA LYS A 16 4.689 11.793 -0.634 1.00 0.00 H new ATOM 0 HB2 LYS A 16 2.789 13.796 -1.881 1.00 0.00 H new ATOM 0 HB3 LYS A 16 2.763 13.604 -0.140 1.00 0.00 H new ATOM 0 HG2 LYS A 16 4.347 15.418 -0.757 1.00 0.00 H new ATOM 0 HG3 LYS A 16 5.230 14.089 -0.033 1.00 0.00 H new ATOM 0 HD2 LYS A 16 5.806 13.234 -2.359 1.00 0.00 H new ATOM 0 HD3 LYS A 16 4.972 14.611 -3.053 1.00 0.00 H new ATOM 0 HE2 LYS A 16 6.551 16.165 -1.851 1.00 0.00 H new ATOM 0 HE3 LYS A 16 7.391 14.783 -1.176 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 8.479 15.569 -3.196 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 7.867 14.003 -3.436 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 7.054 15.343 -4.090 1.00 0.00 H new ATOM 230 N LEU A 17 3.009 10.195 0.267 1.00 0.00 N ATOM 231 CA LEU A 17 2.062 9.269 0.877 1.00 0.00 C ATOM 232 C LEU A 17 2.535 8.897 2.275 1.00 0.00 C ATOM 233 O LEU A 17 3.705 8.663 2.510 1.00 0.00 O ATOM 234 CB LEU A 17 1.948 7.985 -0.024 1.00 0.00 C ATOM 235 CG LEU A 17 0.808 8.114 -1.104 1.00 0.00 C ATOM 236 CD1 LEU A 17 0.933 6.974 -2.130 1.00 0.00 C ATOM 237 CD2 LEU A 17 -0.620 8.111 -0.429 1.00 0.00 C ATOM 0 H LEU A 17 3.965 10.092 0.607 1.00 0.00 H new ATOM 0 HA LEU A 17 1.082 9.739 0.957 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.901 7.808 -0.523 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.752 7.117 0.606 1.00 0.00 H new ATOM 0 HG LEU A 17 0.923 9.067 -1.620 1.00 0.00 H new ATOM 0 HD11 LEU A 17 0.143 7.067 -2.875 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.904 7.032 -2.622 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.841 6.015 -1.621 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -1.386 8.201 -1.199 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.762 7.179 0.117 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.698 8.951 0.261 1.00 0.00 H new ATOM 249 N ASN A 18 1.582 8.834 3.181 1.00 0.00 N ATOM 250 CA ASN A 18 1.803 8.471 4.578 1.00 0.00 C ATOM 251 C ASN A 18 0.617 7.611 5.010 1.00 0.00 C ATOM 252 O ASN A 18 -0.495 7.786 4.518 1.00 0.00 O ATOM 253 CB ASN A 18 1.912 9.751 5.468 1.00 0.00 C ATOM 254 CG ASN A 18 0.910 10.819 5.010 1.00 0.00 C ATOM 255 OD1 ASN A 18 0.946 11.243 3.853 1.00 0.00 O ATOM 256 ND2 ASN A 18 0.007 11.278 5.837 1.00 0.00 N ATOM 0 H ASN A 18 0.606 9.038 2.968 1.00 0.00 H new ATOM 0 HA ASN A 18 2.737 7.922 4.692 1.00 0.00 H new ATOM 0 HB2 ASN A 18 1.724 9.492 6.510 1.00 0.00 H new ATOM 0 HB3 ASN A 18 2.925 10.150 5.417 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -0.661 11.982 5.523 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -0.029 10.932 6.796 1.00 0.00 H new ATOM 263 N PHE A 19 0.901 6.646 5.876 1.00 0.00 N ATOM 264 CA PHE A 19 -0.071 5.669 6.397 1.00 0.00 C ATOM 265 C PHE A 19 -1.488 6.222 6.540 1.00 0.00 C ATOM 266 O PHE A 19 -2.459 5.487 6.413 1.00 0.00 O ATOM 267 CB PHE A 19 0.418 5.204 7.792 1.00 0.00 C ATOM 268 CG PHE A 19 0.375 6.391 8.773 1.00 0.00 C ATOM 269 CD1 PHE A 19 1.394 7.358 8.739 1.00 0.00 C ATOM 270 CD2 PHE A 19 -0.696 6.538 9.688 1.00 0.00 C ATOM 271 CE1 PHE A 19 1.355 8.452 9.609 1.00 0.00 C ATOM 272 CE2 PHE A 19 -0.730 7.637 10.553 1.00 0.00 C ATOM 273 CZ PHE A 19 0.296 8.592 10.516 1.00 0.00 C ATOM 0 H PHE A 19 1.840 6.510 6.252 1.00 0.00 H new ATOM 0 HA PHE A 19 -0.125 4.853 5.676 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -0.211 4.393 8.158 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.433 4.813 7.722 1.00 0.00 H new ATOM 0 HD1 PHE A 19 2.210 7.256 8.039 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -1.486 5.802 9.718 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.143 9.191 9.582 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -1.547 7.750 11.250 1.00 0.00 H new ATOM 0 HZ PHE A 19 0.270 9.437 11.188 1.00 0.00 H new ATOM 283 N ASP A 20 -1.578 7.523 6.844 1.00 0.00 N ATOM 284 CA ASP A 20 -2.874 8.159 7.055 1.00 0.00 C ATOM 285 C ASP A 20 -3.596 8.263 5.723 1.00 0.00 C ATOM 286 O ASP A 20 -4.756 7.929 5.606 1.00 0.00 O ATOM 287 CB ASP A 20 -2.605 9.561 7.656 1.00 0.00 C ATOM 288 CG ASP A 20 -3.904 10.269 8.052 1.00 0.00 C ATOM 289 OD1 ASP A 20 -4.580 9.768 8.935 1.00 0.00 O ATOM 290 OD2 ASP A 20 -4.201 11.304 7.474 1.00 0.00 O ATOM 0 H ASP A 20 -0.776 8.145 6.947 1.00 0.00 H new ATOM 0 HA ASP A 20 -3.503 7.583 7.734 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -1.963 9.464 8.531 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -2.066 10.170 6.931 1.00 0.00 H new ATOM 295 N GLU A 21 -2.859 8.706 4.715 1.00 0.00 N ATOM 296 CA GLU A 21 -3.408 8.859 3.359 1.00 0.00 C ATOM 297 C GLU A 21 -3.921 7.505 2.840 1.00 0.00 C ATOM 298 O GLU A 21 -4.987 7.423 2.228 1.00 0.00 O ATOM 299 CB GLU A 21 -2.314 9.438 2.411 1.00 0.00 C ATOM 300 CG GLU A 21 -1.889 10.870 2.840 1.00 0.00 C ATOM 301 CD GLU A 21 -3.040 11.879 2.652 1.00 0.00 C ATOM 302 OE1 GLU A 21 -3.567 11.946 1.551 1.00 0.00 O ATOM 303 OE2 GLU A 21 -3.373 12.567 3.605 1.00 0.00 O ATOM 0 H GLU A 21 -1.877 8.968 4.802 1.00 0.00 H new ATOM 0 HA GLU A 21 -4.248 9.553 3.386 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -1.443 8.782 2.415 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -2.691 9.460 1.389 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -1.578 10.861 3.885 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -1.027 11.186 2.253 1.00 0.00 H new ATOM 310 N LEU A 22 -3.167 6.451 3.137 1.00 0.00 N ATOM 311 CA LEU A 22 -3.547 5.078 2.737 1.00 0.00 C ATOM 312 C LEU A 22 -4.661 4.544 3.587 1.00 0.00 C ATOM 313 O LEU A 22 -5.631 4.001 3.088 1.00 0.00 O ATOM 314 CB LEU A 22 -2.299 4.168 2.903 1.00 0.00 C ATOM 315 CG LEU A 22 -1.093 4.769 2.122 1.00 0.00 C ATOM 316 CD1 LEU A 22 0.175 3.902 2.331 1.00 0.00 C ATOM 317 CD2 LEU A 22 -1.431 4.879 0.598 1.00 0.00 C ATOM 0 H LEU A 22 -2.289 6.509 3.652 1.00 0.00 H new ATOM 0 HA LEU A 22 -3.894 5.093 1.704 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -2.047 4.072 3.959 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -2.518 3.166 2.535 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.896 5.769 2.508 1.00 0.00 H new ATOM 0 HD11 LEU A 22 1.008 4.336 1.778 1.00 0.00 H new ATOM 0 HD12 LEU A 22 0.422 3.868 3.392 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.012 2.891 1.970 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -0.578 5.301 0.066 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -1.652 3.888 0.202 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -2.298 5.525 0.463 1.00 0.00 H new ATOM 329 N ARG A 23 -4.509 4.693 4.888 1.00 0.00 N ATOM 330 CA ARG A 23 -5.519 4.173 5.805 1.00 0.00 C ATOM 331 C ARG A 23 -6.865 4.866 5.568 1.00 0.00 C ATOM 332 O ARG A 23 -7.890 4.216 5.400 1.00 0.00 O ATOM 333 CB ARG A 23 -5.073 4.383 7.267 1.00 0.00 C ATOM 334 CG ARG A 23 -6.066 3.680 8.255 1.00 0.00 C ATOM 335 CD ARG A 23 -5.796 4.115 9.685 1.00 0.00 C ATOM 336 NE ARG A 23 -4.451 3.687 10.092 1.00 0.00 N ATOM 337 CZ ARG A 23 -3.956 3.944 11.309 1.00 0.00 C ATOM 338 NH1 ARG A 23 -4.680 4.565 12.203 1.00 0.00 N ATOM 339 NH2 ARG A 23 -2.742 3.567 11.606 1.00 0.00 N ATOM 0 H ARG A 23 -3.717 5.158 5.332 1.00 0.00 H new ATOM 0 HA ARG A 23 -5.635 3.105 5.619 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.069 3.983 7.407 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -5.025 5.449 7.488 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -7.093 3.925 7.983 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -5.964 2.598 8.173 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -5.883 5.198 9.767 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -6.542 3.684 10.353 1.00 0.00 H new ATOM 0 HE ARG A 23 -3.874 3.176 9.424 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -5.630 4.858 11.976 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -4.295 4.757 13.128 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -2.175 3.079 10.912 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -2.360 3.760 12.532 1.00 0.00 H new ATOM 353 N GLN A 24 -6.835 6.185 5.612 1.00 0.00 N ATOM 354 CA GLN A 24 -8.042 7.009 5.478 1.00 0.00 C ATOM 355 C GLN A 24 -8.736 6.794 4.161 1.00 0.00 C ATOM 356 O GLN A 24 -9.968 6.716 4.116 1.00 0.00 O ATOM 357 CB GLN A 24 -7.640 8.501 5.600 1.00 0.00 C ATOM 358 CG GLN A 24 -7.013 8.768 7.004 1.00 0.00 C ATOM 359 CD GLN A 24 -8.087 9.042 8.070 1.00 0.00 C ATOM 360 OE1 GLN A 24 -8.925 9.926 7.890 1.00 0.00 O ATOM 361 NE2 GLN A 24 -8.101 8.338 9.170 1.00 0.00 N ATOM 0 H GLN A 24 -5.979 6.724 5.741 1.00 0.00 H new ATOM 0 HA GLN A 24 -8.736 6.720 6.267 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.926 8.760 4.818 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -8.515 9.135 5.456 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.415 7.907 7.304 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -6.336 9.620 6.943 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -7.405 7.606 9.316 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -8.807 8.520 9.883 1.00 0.00 H new ATOM 370 N ASP A 25 -7.959 6.613 3.099 1.00 0.00 N ATOM 371 CA ASP A 25 -8.518 6.305 1.796 1.00 0.00 C ATOM 372 C ASP A 25 -9.048 4.869 1.774 1.00 0.00 C ATOM 373 O ASP A 25 -10.167 4.608 1.344 1.00 0.00 O ATOM 374 CB ASP A 25 -7.399 6.469 0.740 1.00 0.00 C ATOM 375 CG ASP A 25 -7.923 6.206 -0.677 1.00 0.00 C ATOM 376 OD1 ASP A 25 -8.691 7.023 -1.160 1.00 0.00 O ATOM 377 OD2 ASP A 25 -7.556 5.193 -1.255 1.00 0.00 O ATOM 0 H ASP A 25 -6.941 6.675 3.119 1.00 0.00 H new ATOM 0 HA ASP A 25 -9.347 6.979 1.577 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -6.989 7.477 0.796 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -6.584 5.780 0.962 1.00 0.00 H new ATOM 382 N LEU A 26 -8.177 3.942 2.248 1.00 0.00 N ATOM 383 CA LEU A 26 -8.493 2.484 2.243 1.00 0.00 C ATOM 384 C LEU A 26 -9.692 2.155 3.125 1.00 0.00 C ATOM 385 O LEU A 26 -10.453 1.232 2.804 1.00 0.00 O ATOM 386 CB LEU A 26 -7.271 1.606 2.647 1.00 0.00 C ATOM 387 CG LEU A 26 -6.110 1.636 1.565 1.00 0.00 C ATOM 388 CD1 LEU A 26 -4.778 1.143 2.208 1.00 0.00 C ATOM 389 CD2 LEU A 26 -6.443 0.709 0.346 1.00 0.00 C ATOM 0 H LEU A 26 -7.261 4.170 2.634 1.00 0.00 H new ATOM 0 HA LEU A 26 -8.750 2.241 1.212 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -6.880 1.953 3.603 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -7.600 0.577 2.792 1.00 0.00 H new ATOM 0 HG LEU A 26 -6.011 2.663 1.214 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -3.984 1.165 1.462 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -4.512 1.795 3.040 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -4.905 0.124 2.572 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -5.628 0.752 -0.377 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -6.567 -0.317 0.692 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -7.365 1.047 -0.126 1.00 0.00 H new ATOM 401 N LYS A 27 -9.883 2.906 4.215 1.00 0.00 N ATOM 402 CA LYS A 27 -11.036 2.661 5.088 1.00 0.00 C ATOM 403 C LYS A 27 -12.364 2.716 4.276 1.00 0.00 C ATOM 404 O LYS A 27 -13.232 1.850 4.409 1.00 0.00 O ATOM 405 CB LYS A 27 -11.025 3.743 6.181 1.00 0.00 C ATOM 406 CG LYS A 27 -11.987 3.387 7.347 1.00 0.00 C ATOM 407 CD LYS A 27 -12.101 4.578 8.342 1.00 0.00 C ATOM 408 CE LYS A 27 -10.712 5.002 8.910 1.00 0.00 C ATOM 409 NZ LYS A 27 -10.938 5.810 10.136 1.00 0.00 N ATOM 0 H LYS A 27 -9.273 3.669 4.509 1.00 0.00 H new ATOM 0 HA LYS A 27 -10.971 1.668 5.533 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -10.012 3.861 6.567 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -11.315 4.701 5.749 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -12.972 3.141 6.951 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -11.623 2.502 7.870 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -12.561 5.428 7.838 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -12.760 4.301 9.165 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -10.111 4.122 9.140 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -10.159 5.581 8.170 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -10.022 6.104 10.532 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -11.499 6.653 9.898 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -11.452 5.240 10.838 1.00 0.00 H new ATOM 423 N GLY A 28 -12.487 3.744 3.426 1.00 0.00 N ATOM 424 CA GLY A 28 -13.685 3.935 2.591 1.00 0.00 C ATOM 425 C GLY A 28 -13.915 2.783 1.607 1.00 0.00 C ATOM 426 O GLY A 28 -15.052 2.511 1.219 1.00 0.00 O ATOM 0 H GLY A 28 -11.771 4.459 3.297 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -14.558 4.036 3.235 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -13.589 4.868 2.035 1.00 0.00 H new ATOM 430 N LYS A 29 -12.829 2.131 1.176 1.00 0.00 N ATOM 431 CA LYS A 29 -12.899 1.024 0.199 1.00 0.00 C ATOM 432 C LYS A 29 -13.520 -0.241 0.814 1.00 0.00 C ATOM 433 O LYS A 29 -13.584 -1.288 0.167 1.00 0.00 O ATOM 434 CB LYS A 29 -11.467 0.721 -0.331 1.00 0.00 C ATOM 435 CG LYS A 29 -10.749 1.996 -0.873 1.00 0.00 C ATOM 436 CD LYS A 29 -11.446 2.538 -2.150 1.00 0.00 C ATOM 437 CE LYS A 29 -10.708 3.760 -2.715 1.00 0.00 C ATOM 438 NZ LYS A 29 -11.433 4.203 -3.938 1.00 0.00 N ATOM 0 H LYS A 29 -11.882 2.349 1.488 1.00 0.00 H new ATOM 0 HA LYS A 29 -13.543 1.331 -0.625 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -10.871 0.285 0.471 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -11.527 -0.024 -1.125 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -10.745 2.768 -0.103 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -9.708 1.762 -1.096 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -11.485 1.753 -2.906 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -12.476 2.809 -1.917 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -10.677 4.562 -1.978 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -9.675 3.506 -2.954 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -10.954 5.032 -4.344 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -11.441 3.432 -4.636 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -12.411 4.455 -3.690 1.00 0.00 H new ATOM 452 N GLY A 30 -14.025 -0.112 2.035 1.00 0.00 N ATOM 453 CA GLY A 30 -14.712 -1.214 2.723 1.00 0.00 C ATOM 454 C GLY A 30 -13.738 -2.299 3.132 1.00 0.00 C ATOM 455 O GLY A 30 -14.152 -3.391 3.531 1.00 0.00 O ATOM 0 H GLY A 30 -13.974 0.750 2.578 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -15.225 -0.831 3.605 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -15.475 -1.635 2.068 1.00 0.00 H new ATOM 459 N HIS A 31 -12.433 -2.008 3.039 1.00 0.00 N ATOM 460 CA HIS A 31 -11.392 -2.981 3.402 1.00 0.00 C ATOM 461 C HIS A 31 -11.449 -3.239 4.903 1.00 0.00 C ATOM 462 O HIS A 31 -12.067 -2.479 5.652 1.00 0.00 O ATOM 463 CB HIS A 31 -10.005 -2.454 2.968 1.00 0.00 C ATOM 464 CG HIS A 31 -9.905 -2.418 1.467 1.00 0.00 C ATOM 465 ND1 HIS A 31 -11.026 -2.400 0.664 1.00 0.00 N ATOM 466 CD2 HIS A 31 -8.830 -2.453 0.615 1.00 0.00 C ATOM 467 CE1 HIS A 31 -10.615 -2.432 -0.604 1.00 0.00 C ATOM 468 NE2 HIS A 31 -9.281 -2.463 -0.699 1.00 0.00 N ATOM 0 H HIS A 31 -12.073 -1.110 2.717 1.00 0.00 H new ATOM 0 HA HIS A 31 -11.564 -3.925 2.884 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -9.845 -1.455 3.374 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -9.222 -3.093 3.376 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -7.794 -2.470 0.919 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -11.281 -2.433 -1.454 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -8.718 -2.488 -1.549 1.00 0.00 H new ATOM 476 N THR A 32 -10.844 -4.355 5.322 1.00 0.00 N ATOM 477 CA THR A 32 -10.867 -4.778 6.731 1.00 0.00 C ATOM 478 C THR A 32 -9.685 -4.189 7.465 1.00 0.00 C ATOM 479 O THR A 32 -8.689 -3.833 6.857 1.00 0.00 O ATOM 480 CB THR A 32 -10.844 -6.319 6.794 1.00 0.00 C ATOM 481 OG1 THR A 32 -9.617 -6.780 6.261 1.00 0.00 O ATOM 482 CG2 THR A 32 -12.009 -6.911 5.961 1.00 0.00 C ATOM 0 H THR A 32 -10.330 -4.985 4.706 1.00 0.00 H new ATOM 0 HA THR A 32 -11.776 -4.418 7.213 1.00 0.00 H new ATOM 0 HB THR A 32 -10.953 -6.635 7.831 1.00 0.00 H new ATOM 0 HG1 THR A 32 -9.591 -7.759 6.298 1.00 0.00 H new ATOM 0 HG21 THR A 32 -11.979 -7.999 6.016 1.00 0.00 H new ATOM 0 HG22 THR A 32 -12.959 -6.554 6.359 1.00 0.00 H new ATOM 0 HG23 THR A 32 -11.910 -6.597 4.922 1.00 0.00 H new ATOM 490 N ASP A 33 -9.780 -4.124 8.793 1.00 0.00 N ATOM 491 CA ASP A 33 -8.698 -3.579 9.614 1.00 0.00 C ATOM 492 C ASP A 33 -7.397 -4.352 9.377 1.00 0.00 C ATOM 493 O ASP A 33 -6.339 -3.745 9.238 1.00 0.00 O ATOM 494 CB ASP A 33 -9.111 -3.638 11.100 1.00 0.00 C ATOM 495 CG ASP A 33 -9.408 -5.087 11.503 1.00 0.00 C ATOM 496 OD1 ASP A 33 -10.145 -5.740 10.783 1.00 0.00 O ATOM 497 OD2 ASP A 33 -8.888 -5.525 12.518 1.00 0.00 O ATOM 0 H ASP A 33 -10.592 -4.441 9.322 1.00 0.00 H new ATOM 0 HA ASP A 33 -8.519 -2.541 9.334 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -8.314 -3.234 11.724 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -9.992 -3.017 11.266 1.00 0.00 H new ATOM 502 N ALA A 34 -7.496 -5.694 9.336 1.00 0.00 N ATOM 503 CA ALA A 34 -6.311 -6.545 9.122 1.00 0.00 C ATOM 504 C ALA A 34 -5.645 -6.201 7.782 1.00 0.00 C ATOM 505 O ALA A 34 -4.416 -6.109 7.701 1.00 0.00 O ATOM 506 CB ALA A 34 -6.736 -8.031 9.152 1.00 0.00 C ATOM 0 H ALA A 34 -8.371 -6.206 9.446 1.00 0.00 H new ATOM 0 HA ALA A 34 -5.587 -6.365 9.917 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -5.862 -8.663 8.994 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -7.181 -8.263 10.120 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -7.465 -8.217 8.363 1.00 0.00 H new ATOM 512 N GLU A 35 -6.430 -6.080 6.704 1.00 0.00 N ATOM 513 CA GLU A 35 -5.861 -5.793 5.379 1.00 0.00 C ATOM 514 C GLU A 35 -5.324 -4.359 5.327 1.00 0.00 C ATOM 515 O GLU A 35 -4.218 -4.115 4.849 1.00 0.00 O ATOM 516 CB GLU A 35 -6.982 -5.985 4.318 1.00 0.00 C ATOM 517 CG GLU A 35 -7.407 -7.483 4.201 1.00 0.00 C ATOM 518 CD GLU A 35 -6.276 -8.341 3.610 1.00 0.00 C ATOM 519 OE1 GLU A 35 -5.790 -7.988 2.549 1.00 0.00 O ATOM 520 OE2 GLU A 35 -5.916 -9.334 4.226 1.00 0.00 O ATOM 0 H GLU A 35 -7.445 -6.174 6.720 1.00 0.00 H new ATOM 0 HA GLU A 35 -5.031 -6.470 5.176 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -7.848 -5.380 4.588 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -6.633 -5.628 3.349 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -7.679 -7.864 5.185 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -8.294 -7.563 3.572 1.00 0.00 H new ATOM 527 N ILE A 36 -6.133 -3.409 5.813 1.00 0.00 N ATOM 528 CA ILE A 36 -5.751 -1.990 5.756 1.00 0.00 C ATOM 529 C ILE A 36 -4.396 -1.763 6.457 1.00 0.00 C ATOM 530 O ILE A 36 -3.507 -1.104 5.896 1.00 0.00 O ATOM 531 CB ILE A 36 -6.861 -1.133 6.469 1.00 0.00 C ATOM 532 CG1 ILE A 36 -8.195 -1.184 5.646 1.00 0.00 C ATOM 533 CG2 ILE A 36 -6.411 0.360 6.622 1.00 0.00 C ATOM 534 CD1 ILE A 36 -9.391 -0.698 6.478 1.00 0.00 C ATOM 0 H ILE A 36 -7.040 -3.590 6.243 1.00 0.00 H new ATOM 0 HA ILE A 36 -5.655 -1.689 4.713 1.00 0.00 H new ATOM 0 HB ILE A 36 -7.021 -1.556 7.461 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -8.097 -0.566 4.754 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -8.376 -2.204 5.309 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -7.198 0.928 7.118 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -5.500 0.406 7.218 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -6.222 0.786 5.637 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -10.298 -0.747 5.875 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -9.505 -1.333 7.357 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -9.221 0.331 6.793 1.00 0.00 H new ATOM 546 N GLU A 37 -4.265 -2.279 7.693 1.00 0.00 N ATOM 547 CA GLU A 37 -3.052 -2.091 8.475 1.00 0.00 C ATOM 548 C GLU A 37 -1.846 -2.732 7.795 1.00 0.00 C ATOM 549 O GLU A 37 -0.753 -2.174 7.793 1.00 0.00 O ATOM 550 CB GLU A 37 -3.224 -2.649 9.910 1.00 0.00 C ATOM 551 CG GLU A 37 -3.333 -4.195 9.947 1.00 0.00 C ATOM 552 CD GLU A 37 -3.771 -4.699 11.329 1.00 0.00 C ATOM 553 OE1 GLU A 37 -4.924 -4.489 11.672 1.00 0.00 O ATOM 554 OE2 GLU A 37 -2.956 -5.292 12.015 1.00 0.00 O ATOM 0 H GLU A 37 -4.988 -2.826 8.161 1.00 0.00 H new ATOM 0 HA GLU A 37 -2.870 -1.018 8.542 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -2.377 -2.335 10.520 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -4.118 -2.216 10.358 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -4.048 -4.528 9.195 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -2.370 -4.634 9.688 1.00 0.00 H new ATOM 561 N ALA A 38 -2.069 -3.930 7.240 1.00 0.00 N ATOM 562 CA ALA A 38 -1.013 -4.689 6.580 1.00 0.00 C ATOM 563 C ALA A 38 -0.498 -3.984 5.314 1.00 0.00 C ATOM 564 O ALA A 38 0.711 -3.960 5.062 1.00 0.00 O ATOM 565 CB ALA A 38 -1.609 -6.066 6.191 1.00 0.00 C ATOM 0 H ALA A 38 -2.978 -4.392 7.238 1.00 0.00 H new ATOM 0 HA ALA A 38 -0.167 -4.788 7.260 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -0.847 -6.665 5.693 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -1.947 -6.583 7.089 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -2.453 -5.920 5.517 1.00 0.00 H new ATOM 571 N ILE A 39 -1.435 -3.486 4.480 1.00 0.00 N ATOM 572 CA ILE A 39 -1.036 -2.880 3.171 1.00 0.00 C ATOM 573 C ILE A 39 -0.157 -1.656 3.367 1.00 0.00 C ATOM 574 O ILE A 39 0.868 -1.516 2.698 1.00 0.00 O ATOM 575 CB ILE A 39 -2.349 -2.436 2.341 1.00 0.00 C ATOM 576 CG1 ILE A 39 -2.870 -3.586 1.389 1.00 0.00 C ATOM 577 CG2 ILE A 39 -2.117 -1.128 1.473 1.00 0.00 C ATOM 578 CD1 ILE A 39 -3.448 -4.780 2.164 1.00 0.00 C ATOM 0 H ILE A 39 -2.437 -3.485 4.669 1.00 0.00 H new ATOM 0 HA ILE A 39 -0.475 -3.636 2.622 1.00 0.00 H new ATOM 0 HB ILE A 39 -3.101 -2.223 3.100 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -3.635 -3.184 0.725 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -2.050 -3.930 0.759 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -3.034 -0.879 0.938 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -1.843 -0.301 2.128 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -1.315 -1.305 0.756 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -3.790 -5.539 1.461 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -2.677 -5.203 2.808 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -4.287 -4.446 2.774 1.00 0.00 H new ATOM 590 N PHE A 40 -0.558 -0.764 4.270 1.00 0.00 N ATOM 591 CA PHE A 40 0.220 0.456 4.512 1.00 0.00 C ATOM 592 C PHE A 40 1.556 0.097 5.149 1.00 0.00 C ATOM 593 O PHE A 40 2.584 0.664 4.841 1.00 0.00 O ATOM 594 CB PHE A 40 -0.594 1.502 5.352 1.00 0.00 C ATOM 595 CG PHE A 40 -0.177 1.431 6.835 1.00 0.00 C ATOM 596 CD1 PHE A 40 0.963 2.122 7.278 1.00 0.00 C ATOM 597 CD2 PHE A 40 -0.879 0.630 7.719 1.00 0.00 C ATOM 598 CE1 PHE A 40 1.380 2.015 8.608 1.00 0.00 C ATOM 599 CE2 PHE A 40 -0.469 0.503 9.051 1.00 0.00 C ATOM 600 CZ PHE A 40 0.663 1.201 9.499 1.00 0.00 C ATOM 0 H PHE A 40 -1.400 -0.856 4.838 1.00 0.00 H new ATOM 0 HA PHE A 40 0.428 0.941 3.558 1.00 0.00 H new ATOM 0 HB2 PHE A 40 -0.419 2.506 4.965 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -1.662 1.305 5.257 1.00 0.00 H new ATOM 0 HD1 PHE A 40 1.520 2.739 6.588 1.00 0.00 H new ATOM 0 HD2 PHE A 40 -1.754 0.097 7.377 1.00 0.00 H new ATOM 0 HE1 PHE A 40 2.250 2.556 8.949 1.00 0.00 H new ATOM 0 HE2 PHE A 40 -1.021 -0.129 9.731 1.00 0.00 H new ATOM 0 HZ PHE A 40 0.982 1.112 10.527 1.00 0.00 H new ATOM 610 N THR A 41 1.489 -0.842 6.098 1.00 0.00 N ATOM 611 CA THR A 41 2.652 -1.267 6.861 1.00 0.00 C ATOM 612 C THR A 41 3.738 -1.800 5.945 1.00 0.00 C ATOM 613 O THR A 41 4.920 -1.488 6.131 1.00 0.00 O ATOM 614 CB THR A 41 2.193 -2.339 7.878 1.00 0.00 C ATOM 615 OG1 THR A 41 1.461 -1.697 8.910 1.00 0.00 O ATOM 616 CG2 THR A 41 3.374 -3.087 8.526 1.00 0.00 C ATOM 0 H THR A 41 0.627 -1.324 6.353 1.00 0.00 H new ATOM 0 HA THR A 41 3.082 -0.418 7.393 1.00 0.00 H new ATOM 0 HB THR A 41 1.589 -3.067 7.337 1.00 0.00 H new ATOM 0 HG1 THR A 41 0.670 -1.262 8.528 1.00 0.00 H new ATOM 0 HG21 THR A 41 2.994 -3.827 9.230 1.00 0.00 H new ATOM 0 HG22 THR A 41 3.956 -3.588 7.752 1.00 0.00 H new ATOM 0 HG23 THR A 41 4.009 -2.376 9.054 1.00 0.00 H new ATOM 624 N LYS A 42 3.349 -2.625 4.968 1.00 0.00 N ATOM 625 CA LYS A 42 4.319 -3.189 4.063 1.00 0.00 C ATOM 626 C LYS A 42 4.945 -2.074 3.211 1.00 0.00 C ATOM 627 O LYS A 42 6.167 -2.027 3.055 1.00 0.00 O ATOM 628 CB LYS A 42 3.599 -4.225 3.171 1.00 0.00 C ATOM 629 CG LYS A 42 4.622 -4.976 2.285 1.00 0.00 C ATOM 630 CD LYS A 42 3.917 -6.042 1.415 1.00 0.00 C ATOM 631 CE LYS A 42 4.967 -6.796 0.567 1.00 0.00 C ATOM 632 NZ LYS A 42 5.955 -7.439 1.484 1.00 0.00 N ATOM 0 H LYS A 42 2.384 -2.905 4.796 1.00 0.00 H new ATOM 0 HA LYS A 42 5.121 -3.678 4.616 1.00 0.00 H new ATOM 0 HB2 LYS A 42 3.056 -4.936 3.794 1.00 0.00 H new ATOM 0 HB3 LYS A 42 2.862 -3.724 2.543 1.00 0.00 H new ATOM 0 HG2 LYS A 42 5.146 -4.266 1.645 1.00 0.00 H new ATOM 0 HG3 LYS A 42 5.374 -5.453 2.914 1.00 0.00 H new ATOM 0 HD2 LYS A 42 3.375 -6.744 2.049 1.00 0.00 H new ATOM 0 HD3 LYS A 42 3.182 -5.567 0.765 1.00 0.00 H new ATOM 0 HE2 LYS A 42 4.481 -7.550 -0.052 1.00 0.00 H new ATOM 0 HE3 LYS A 42 5.473 -6.106 -0.108 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 6.436 -8.215 0.987 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 6.657 -6.734 1.787 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 5.461 -7.816 2.318 1.00 0.00 H new ATOM 646 N TYR A 43 4.093 -1.204 2.625 1.00 0.00 N ATOM 647 CA TYR A 43 4.608 -0.137 1.743 1.00 0.00 C ATOM 648 C TYR A 43 5.322 0.931 2.554 1.00 0.00 C ATOM 649 O TYR A 43 6.265 1.552 2.052 1.00 0.00 O ATOM 650 CB TYR A 43 3.451 0.518 0.927 1.00 0.00 C ATOM 651 CG TYR A 43 3.092 -0.307 -0.320 1.00 0.00 C ATOM 652 CD1 TYR A 43 2.536 -1.588 -0.180 1.00 0.00 C ATOM 653 CD2 TYR A 43 3.317 0.216 -1.621 1.00 0.00 C ATOM 654 CE1 TYR A 43 2.206 -2.330 -1.315 1.00 0.00 C ATOM 655 CE2 TYR A 43 2.987 -0.536 -2.739 1.00 0.00 C ATOM 656 CZ TYR A 43 2.435 -1.797 -2.590 1.00 0.00 C ATOM 657 OH TYR A 43 2.107 -2.510 -3.706 1.00 0.00 O ATOM 0 H TYR A 43 3.080 -1.217 2.741 1.00 0.00 H new ATOM 0 HA TYR A 43 5.315 -0.593 1.050 1.00 0.00 H new ATOM 0 HB2 TYR A 43 2.571 0.619 1.562 1.00 0.00 H new ATOM 0 HB3 TYR A 43 3.743 1.524 0.625 1.00 0.00 H new ATOM 0 HD1 TYR A 43 2.364 -1.999 0.804 1.00 0.00 H new ATOM 0 HD2 TYR A 43 3.745 1.200 -1.740 1.00 0.00 H new ATOM 0 HE1 TYR A 43 1.774 -3.314 -1.210 1.00 0.00 H new ATOM 0 HE2 TYR A 43 3.161 -0.137 -3.727 1.00 0.00 H new ATOM 0 HH TYR A 43 1.871 -1.894 -4.430 1.00 0.00 H new ATOM 667 N ASP A 44 4.883 1.148 3.788 1.00 0.00 N ATOM 668 CA ASP A 44 5.483 2.160 4.679 1.00 0.00 C ATOM 669 C ASP A 44 6.328 1.458 5.754 1.00 0.00 C ATOM 670 O ASP A 44 5.773 0.810 6.644 1.00 0.00 O ATOM 671 CB ASP A 44 4.356 2.975 5.349 1.00 0.00 C ATOM 672 CG ASP A 44 3.297 3.464 4.343 1.00 0.00 C ATOM 673 OD1 ASP A 44 2.893 2.695 3.489 1.00 0.00 O ATOM 674 OD2 ASP A 44 2.907 4.620 4.438 1.00 0.00 O ATOM 0 H ASP A 44 4.106 0.636 4.207 1.00 0.00 H new ATOM 0 HA ASP A 44 6.122 2.829 4.102 1.00 0.00 H new ATOM 0 HB2 ASP A 44 3.873 2.362 6.110 1.00 0.00 H new ATOM 0 HB3 ASP A 44 4.789 3.834 5.860 1.00 0.00 H new ATOM 679 N GLN A 45 7.664 1.542 5.644 1.00 0.00 N ATOM 680 CA GLN A 45 8.544 0.840 6.589 1.00 0.00 C ATOM 681 C GLN A 45 8.375 1.366 8.027 1.00 0.00 C ATOM 682 O GLN A 45 8.126 0.566 8.934 1.00 0.00 O ATOM 683 CB GLN A 45 10.023 1.056 6.115 1.00 0.00 C ATOM 684 CG GLN A 45 10.364 0.187 4.864 1.00 0.00 C ATOM 685 CD GLN A 45 9.403 0.463 3.704 1.00 0.00 C ATOM 686 OE1 GLN A 45 8.234 -0.120 3.694 1.00 0.00 O flip ATOM 687 NE2 GLN A 45 9.720 1.227 2.797 1.00 0.00 N flip ATOM 0 H GLN A 45 8.150 2.078 4.925 1.00 0.00 H new ATOM 0 HA GLN A 45 8.284 -0.219 6.602 1.00 0.00 H new ATOM 0 HB2 GLN A 45 10.179 2.109 5.880 1.00 0.00 H new ATOM 0 HB3 GLN A 45 10.705 0.807 6.928 1.00 0.00 H new ATOM 0 HG2 GLN A 45 11.386 0.392 4.546 1.00 0.00 H new ATOM 0 HG3 GLN A 45 10.319 -0.869 5.131 1.00 0.00 H new ATOM 0 HE21 GLN A 45 10.634 1.680 2.808 1.00 0.00 H new ATOM 0 HE22 GLN A 45 9.070 1.408 2.032 1.00 0.00 H new ATOM 696 N ASP A 46 8.463 2.701 8.250 1.00 0.00 N ATOM 697 CA ASP A 46 8.271 3.300 9.594 1.00 0.00 C ATOM 698 C ASP A 46 6.921 4.037 9.693 1.00 0.00 C ATOM 699 O ASP A 46 6.589 4.581 10.748 1.00 0.00 O ATOM 700 CB ASP A 46 9.439 4.288 9.827 1.00 0.00 C ATOM 701 CG ASP A 46 10.778 3.544 9.703 1.00 0.00 C ATOM 702 OD1 ASP A 46 10.883 2.466 10.265 1.00 0.00 O ATOM 703 OD2 ASP A 46 11.671 4.055 9.043 1.00 0.00 O ATOM 0 H ASP A 46 8.665 3.382 7.518 1.00 0.00 H new ATOM 0 HA ASP A 46 8.262 2.517 10.353 1.00 0.00 H new ATOM 0 HB2 ASP A 46 9.393 5.098 9.100 1.00 0.00 H new ATOM 0 HB3 ASP A 46 9.354 4.741 10.815 1.00 0.00 H new ATOM 708 N GLY A 47 6.164 4.080 8.584 1.00 0.00 N ATOM 709 CA GLY A 47 4.866 4.798 8.557 1.00 0.00 C ATOM 710 C GLY A 47 4.977 6.213 9.133 1.00 0.00 C ATOM 711 O GLY A 47 3.998 6.761 9.630 1.00 0.00 O ATOM 0 H GLY A 47 6.418 3.634 7.702 1.00 0.00 H new ATOM 0 HA2 GLY A 47 4.504 4.853 7.530 1.00 0.00 H new ATOM 0 HA3 GLY A 47 4.128 4.233 9.126 1.00 0.00 H new ATOM 715 N ASP A 48 6.204 6.778 9.090 1.00 0.00 N ATOM 716 CA ASP A 48 6.503 8.135 9.626 1.00 0.00 C ATOM 717 C ASP A 48 6.994 9.100 8.535 1.00 0.00 C ATOM 718 O ASP A 48 6.971 10.317 8.729 1.00 0.00 O ATOM 719 CB ASP A 48 7.592 7.999 10.720 1.00 0.00 C ATOM 720 CG ASP A 48 7.823 9.337 11.441 1.00 0.00 C ATOM 721 OD1 ASP A 48 6.861 9.871 11.969 1.00 0.00 O ATOM 722 OD2 ASP A 48 8.949 9.811 11.442 1.00 0.00 O ATOM 0 H ASP A 48 7.016 6.312 8.685 1.00 0.00 H new ATOM 0 HA ASP A 48 5.582 8.551 10.034 1.00 0.00 H new ATOM 0 HB2 ASP A 48 7.293 7.240 11.443 1.00 0.00 H new ATOM 0 HB3 ASP A 48 8.525 7.660 10.269 1.00 0.00 H new ATOM 727 N GLN A 49 7.486 8.542 7.416 1.00 0.00 N ATOM 728 CA GLN A 49 8.055 9.332 6.291 1.00 0.00 C ATOM 729 C GLN A 49 7.273 9.069 5.003 1.00 0.00 C ATOM 730 O GLN A 49 6.463 8.147 4.926 1.00 0.00 O ATOM 731 CB GLN A 49 9.578 8.973 6.106 1.00 0.00 C ATOM 732 CG GLN A 49 9.853 7.453 6.334 1.00 0.00 C ATOM 733 CD GLN A 49 9.024 6.587 5.382 1.00 0.00 C ATOM 734 OE1 GLN A 49 9.032 6.810 4.171 1.00 0.00 O ATOM 735 NE2 GLN A 49 8.299 5.607 5.862 1.00 0.00 N ATOM 0 H GLN A 49 7.504 7.534 7.258 1.00 0.00 H new ATOM 0 HA GLN A 49 7.972 10.394 6.523 1.00 0.00 H new ATOM 0 HB2 GLN A 49 9.897 9.252 5.102 1.00 0.00 H new ATOM 0 HB3 GLN A 49 10.176 9.558 6.805 1.00 0.00 H new ATOM 0 HG2 GLN A 49 10.913 7.247 6.186 1.00 0.00 H new ATOM 0 HG3 GLN A 49 9.618 7.190 7.365 1.00 0.00 H new ATOM 0 HE21 GLN A 49 8.292 5.422 6.865 1.00 0.00 H new ATOM 0 HE22 GLN A 49 7.742 5.029 5.233 1.00 0.00 H new ATOM 744 N GLU A 50 7.549 9.895 3.986 1.00 0.00 N ATOM 745 CA GLU A 50 6.926 9.807 2.665 1.00 0.00 C ATOM 746 C GLU A 50 7.543 8.658 1.880 1.00 0.00 C ATOM 747 O GLU A 50 8.708 8.312 2.091 1.00 0.00 O ATOM 748 CB GLU A 50 7.093 11.147 1.908 1.00 0.00 C ATOM 749 CG GLU A 50 6.430 12.316 2.699 1.00 0.00 C ATOM 750 CD GLU A 50 4.912 12.114 2.858 1.00 0.00 C ATOM 751 OE1 GLU A 50 4.258 11.866 1.859 1.00 0.00 O ATOM 752 OE2 GLU A 50 4.429 12.209 3.977 1.00 0.00 O ATOM 0 H GLU A 50 8.224 10.656 4.062 1.00 0.00 H new ATOM 0 HA GLU A 50 5.860 9.613 2.781 1.00 0.00 H new ATOM 0 HB2 GLU A 50 8.152 11.357 1.760 1.00 0.00 H new ATOM 0 HB3 GLU A 50 6.642 11.070 0.919 1.00 0.00 H new ATOM 0 HG2 GLU A 50 6.891 12.395 3.684 1.00 0.00 H new ATOM 0 HG3 GLU A 50 6.619 13.257 2.182 1.00 0.00 H new ATOM 759 N LEU A 51 6.735 8.021 1.021 1.00 0.00 N ATOM 760 CA LEU A 51 7.190 6.850 0.259 1.00 0.00 C ATOM 761 C LEU A 51 7.771 7.291 -1.079 1.00 0.00 C ATOM 762 O LEU A 51 7.095 7.914 -1.896 1.00 0.00 O ATOM 763 CB LEU A 51 5.977 5.913 0.000 1.00 0.00 C ATOM 764 CG LEU A 51 5.112 5.726 1.289 1.00 0.00 C ATOM 765 CD1 LEU A 51 3.944 4.762 0.990 1.00 0.00 C ATOM 766 CD2 LEU A 51 5.962 5.200 2.481 1.00 0.00 C ATOM 0 H LEU A 51 5.770 8.295 0.837 1.00 0.00 H new ATOM 0 HA LEU A 51 7.958 6.326 0.829 1.00 0.00 H new ATOM 0 HB2 LEU A 51 5.359 6.327 -0.797 1.00 0.00 H new ATOM 0 HB3 LEU A 51 6.333 4.942 -0.345 1.00 0.00 H new ATOM 0 HG LEU A 51 4.716 6.699 1.580 1.00 0.00 H new ATOM 0 HD11 LEU A 51 3.341 4.631 1.888 1.00 0.00 H new ATOM 0 HD12 LEU A 51 3.325 5.176 0.194 1.00 0.00 H new ATOM 0 HD13 LEU A 51 4.340 3.797 0.676 1.00 0.00 H new ATOM 0 HD21 LEU A 51 5.326 5.083 3.358 1.00 0.00 H new ATOM 0 HD22 LEU A 51 6.399 4.237 2.219 1.00 0.00 H new ATOM 0 HD23 LEU A 51 6.758 5.911 2.702 1.00 0.00 H new ATOM 778 N THR A 52 9.060 6.989 -1.260 1.00 0.00 N ATOM 779 CA THR A 52 9.793 7.375 -2.440 1.00 0.00 C ATOM 780 C THR A 52 9.477 6.413 -3.541 1.00 0.00 C ATOM 781 O THR A 52 8.654 5.509 -3.387 1.00 0.00 O ATOM 782 CB THR A 52 11.312 7.420 -2.122 1.00 0.00 C ATOM 783 OG1 THR A 52 12.032 7.733 -3.305 1.00 0.00 O ATOM 784 CG2 THR A 52 11.812 6.066 -1.572 1.00 0.00 C ATOM 0 H THR A 52 9.615 6.467 -0.581 1.00 0.00 H new ATOM 0 HA THR A 52 9.500 8.373 -2.765 1.00 0.00 H new ATOM 0 HB THR A 52 11.476 8.184 -1.362 1.00 0.00 H new ATOM 0 HG1 THR A 52 11.753 8.613 -3.635 1.00 0.00 H new ATOM 0 HG21 THR A 52 12.879 6.131 -1.360 1.00 0.00 H new ATOM 0 HG22 THR A 52 11.274 5.824 -0.656 1.00 0.00 H new ATOM 0 HG23 THR A 52 11.637 5.285 -2.312 1.00 0.00 H new ATOM 792 N GLU A 53 10.125 6.645 -4.662 1.00 0.00 N ATOM 793 CA GLU A 53 9.918 5.845 -5.843 1.00 0.00 C ATOM 794 C GLU A 53 10.476 4.439 -5.635 1.00 0.00 C ATOM 795 O GLU A 53 9.786 3.464 -5.845 1.00 0.00 O ATOM 796 CB GLU A 53 10.594 6.515 -7.063 1.00 0.00 C ATOM 797 CG GLU A 53 9.988 7.924 -7.321 1.00 0.00 C ATOM 798 CD GLU A 53 10.637 8.592 -8.546 1.00 0.00 C ATOM 799 OE1 GLU A 53 11.377 7.925 -9.258 1.00 0.00 O ATOM 800 OE2 GLU A 53 10.372 9.763 -8.760 1.00 0.00 O ATOM 0 H GLU A 53 10.809 7.393 -4.777 1.00 0.00 H new ATOM 0 HA GLU A 53 8.847 5.769 -6.032 1.00 0.00 H new ATOM 0 HB2 GLU A 53 11.667 6.601 -6.889 1.00 0.00 H new ATOM 0 HB3 GLU A 53 10.463 5.890 -7.946 1.00 0.00 H new ATOM 0 HG2 GLU A 53 8.913 7.837 -7.478 1.00 0.00 H new ATOM 0 HG3 GLU A 53 10.133 8.552 -6.442 1.00 0.00 H new ATOM 807 N HIS A 54 11.763 4.343 -5.292 1.00 0.00 N ATOM 808 CA HIS A 54 12.411 3.012 -5.202 1.00 0.00 C ATOM 809 C HIS A 54 11.610 2.099 -4.271 1.00 0.00 C ATOM 810 O HIS A 54 11.252 0.990 -4.667 1.00 0.00 O ATOM 811 CB HIS A 54 13.854 3.178 -4.672 1.00 0.00 C ATOM 812 CG HIS A 54 14.626 4.100 -5.584 1.00 0.00 C ATOM 813 ND1 HIS A 54 15.078 3.695 -6.831 1.00 0.00 N ATOM 814 CD2 HIS A 54 15.025 5.406 -5.446 1.00 0.00 C ATOM 815 CE1 HIS A 54 15.716 4.741 -7.390 1.00 0.00 C ATOM 816 NE2 HIS A 54 15.713 5.808 -6.587 1.00 0.00 N ATOM 0 H HIS A 54 12.368 5.135 -5.077 1.00 0.00 H new ATOM 0 HA HIS A 54 12.441 2.558 -6.192 1.00 0.00 H new ATOM 0 HB2 HIS A 54 13.836 3.582 -3.660 1.00 0.00 H new ATOM 0 HB3 HIS A 54 14.346 2.207 -4.619 1.00 0.00 H new ATOM 0 HD2 HIS A 54 14.834 6.027 -4.583 1.00 0.00 H new ATOM 0 HE1 HIS A 54 16.174 4.720 -8.368 1.00 0.00 H new ATOM 0 HE2 HIS A 54 16.127 6.722 -6.771 1.00 0.00 H new ATOM 824 N GLU A 55 11.283 2.572 -3.069 1.00 0.00 N ATOM 825 CA GLU A 55 10.477 1.789 -2.128 1.00 0.00 C ATOM 826 C GLU A 55 9.111 1.444 -2.762 1.00 0.00 C ATOM 827 O GLU A 55 8.732 0.285 -2.815 1.00 0.00 O ATOM 828 CB GLU A 55 10.275 2.637 -0.842 1.00 0.00 C ATOM 829 CG GLU A 55 11.634 2.918 -0.132 1.00 0.00 C ATOM 830 CD GLU A 55 12.265 1.627 0.412 1.00 0.00 C ATOM 831 OE1 GLU A 55 11.585 0.921 1.137 1.00 0.00 O ATOM 832 OE2 GLU A 55 13.417 1.364 0.100 1.00 0.00 O ATOM 0 H GLU A 55 11.562 3.490 -2.723 1.00 0.00 H new ATOM 0 HA GLU A 55 10.983 0.855 -1.883 1.00 0.00 H new ATOM 0 HB2 GLU A 55 9.793 3.581 -1.098 1.00 0.00 H new ATOM 0 HB3 GLU A 55 9.607 2.113 -0.159 1.00 0.00 H new ATOM 0 HG2 GLU A 55 12.321 3.392 -0.834 1.00 0.00 H new ATOM 0 HG3 GLU A 55 11.479 3.621 0.686 1.00 0.00 H new ATOM 839 N HIS A 56 8.394 2.461 -3.262 1.00 0.00 N ATOM 840 CA HIS A 56 7.079 2.251 -3.895 1.00 0.00 C ATOM 841 C HIS A 56 7.166 1.281 -5.101 1.00 0.00 C ATOM 842 O HIS A 56 6.421 0.300 -5.159 1.00 0.00 O ATOM 843 CB HIS A 56 6.512 3.626 -4.352 1.00 0.00 C ATOM 844 CG HIS A 56 5.264 3.426 -5.181 1.00 0.00 C ATOM 845 ND1 HIS A 56 5.201 3.814 -6.509 1.00 0.00 N ATOM 846 CD2 HIS A 56 4.092 2.772 -4.923 1.00 0.00 C ATOM 847 CE1 HIS A 56 4.029 3.379 -6.999 1.00 0.00 C ATOM 848 NE2 HIS A 56 3.316 2.737 -6.073 1.00 0.00 N ATOM 0 H HIS A 56 8.699 3.434 -3.242 1.00 0.00 H new ATOM 0 HA HIS A 56 6.413 1.794 -3.162 1.00 0.00 H new ATOM 0 HB2 HIS A 56 6.285 4.241 -3.482 1.00 0.00 H new ATOM 0 HB3 HIS A 56 7.262 4.162 -4.934 1.00 0.00 H new ATOM 0 HD2 HIS A 56 3.813 2.347 -3.970 1.00 0.00 H new ATOM 0 HE1 HIS A 56 3.704 3.530 -8.018 1.00 0.00 H new ATOM 0 HE2 HIS A 56 2.396 2.311 -6.186 1.00 0.00 H new ATOM 856 N GLN A 57 8.059 1.569 -6.068 1.00 0.00 N ATOM 857 CA GLN A 57 8.199 0.726 -7.268 1.00 0.00 C ATOM 858 C GLN A 57 8.557 -0.717 -6.891 1.00 0.00 C ATOM 859 O GLN A 57 8.121 -1.654 -7.564 1.00 0.00 O ATOM 860 CB GLN A 57 9.268 1.360 -8.226 1.00 0.00 C ATOM 861 CG GLN A 57 8.627 2.415 -9.208 1.00 0.00 C ATOM 862 CD GLN A 57 7.594 3.324 -8.526 1.00 0.00 C ATOM 863 OE1 GLN A 57 7.891 3.897 -7.408 1.00 0.00 O flip ATOM 864 NE2 GLN A 57 6.489 3.509 -9.037 1.00 0.00 N flip ATOM 0 H GLN A 57 8.688 2.372 -6.041 1.00 0.00 H new ATOM 0 HA GLN A 57 7.244 0.685 -7.792 1.00 0.00 H new ATOM 0 HB2 GLN A 57 10.046 1.842 -7.634 1.00 0.00 H new ATOM 0 HB3 GLN A 57 9.750 0.572 -8.804 1.00 0.00 H new ATOM 0 HG2 GLN A 57 9.418 3.031 -9.636 1.00 0.00 H new ATOM 0 HG3 GLN A 57 8.150 1.889 -10.035 1.00 0.00 H new ATOM 0 HE21 GLN A 57 6.253 3.057 -9.920 1.00 0.00 H new ATOM 0 HE22 GLN A 57 5.809 4.115 -8.577 1.00 0.00 H new ATOM 873 N GLN A 58 9.347 -0.892 -5.819 1.00 0.00 N ATOM 874 CA GLN A 58 9.738 -2.240 -5.383 1.00 0.00 C ATOM 875 C GLN A 58 8.494 -2.999 -4.873 1.00 0.00 C ATOM 876 O GLN A 58 8.207 -4.105 -5.338 1.00 0.00 O ATOM 877 CB GLN A 58 10.814 -2.131 -4.270 1.00 0.00 C ATOM 878 CG GLN A 58 11.444 -3.520 -3.970 1.00 0.00 C ATOM 879 CD GLN A 58 12.462 -3.413 -2.833 1.00 0.00 C ATOM 880 OE1 GLN A 58 12.206 -2.740 -1.834 1.00 0.00 O ATOM 881 NE2 GLN A 58 13.604 -4.034 -2.928 1.00 0.00 N ATOM 0 H GLN A 58 9.721 -0.133 -5.249 1.00 0.00 H new ATOM 0 HA GLN A 58 10.161 -2.794 -6.221 1.00 0.00 H new ATOM 0 HB2 GLN A 58 11.592 -1.433 -4.578 1.00 0.00 H new ATOM 0 HB3 GLN A 58 10.365 -1.727 -3.363 1.00 0.00 H new ATOM 0 HG2 GLN A 58 10.662 -4.230 -3.700 1.00 0.00 H new ATOM 0 HG3 GLN A 58 11.930 -3.906 -4.866 1.00 0.00 H new ATOM 0 HE21 GLN A 58 13.814 -4.591 -3.756 1.00 0.00 H new ATOM 0 HE22 GLN A 58 14.287 -3.963 -2.174 1.00 0.00 H new ATOM 890 N MET A 59 7.760 -2.408 -3.903 1.00 0.00 N ATOM 891 CA MET A 59 6.564 -3.044 -3.336 1.00 0.00 C ATOM 892 C MET A 59 5.525 -3.241 -4.416 1.00 0.00 C ATOM 893 O MET A 59 4.789 -4.233 -4.409 1.00 0.00 O ATOM 894 CB MET A 59 6.010 -2.152 -2.203 1.00 0.00 C ATOM 895 CG MET A 59 7.104 -1.912 -1.136 1.00 0.00 C ATOM 896 SD MET A 59 7.427 -3.445 -0.194 1.00 0.00 S ATOM 897 CE MET A 59 9.089 -3.823 -0.815 1.00 0.00 C ATOM 0 H MET A 59 7.979 -1.496 -3.503 1.00 0.00 H new ATOM 0 HA MET A 59 6.821 -4.022 -2.928 1.00 0.00 H new ATOM 0 HB2 MET A 59 5.673 -1.199 -2.611 1.00 0.00 H new ATOM 0 HB3 MET A 59 5.142 -2.628 -1.746 1.00 0.00 H new ATOM 0 HG2 MET A 59 8.022 -1.574 -1.617 1.00 0.00 H new ATOM 0 HG3 MET A 59 6.790 -1.120 -0.456 1.00 0.00 H new ATOM 0 HE1 MET A 59 9.453 -4.737 -0.346 1.00 0.00 H new ATOM 0 HE2 MET A 59 9.051 -3.960 -1.896 1.00 0.00 H new ATOM 0 HE3 MET A 59 9.762 -3.000 -0.577 1.00 0.00 H new ATOM 907 N ARG A 60 5.450 -2.278 -5.343 1.00 0.00 N ATOM 908 CA ARG A 60 4.460 -2.389 -6.420 1.00 0.00 C ATOM 909 C ARG A 60 4.715 -3.684 -7.230 1.00 0.00 C ATOM 910 O ARG A 60 3.784 -4.440 -7.494 1.00 0.00 O ATOM 911 CB ARG A 60 4.623 -1.157 -7.322 1.00 0.00 C ATOM 912 CG ARG A 60 3.687 -1.246 -8.555 1.00 0.00 C ATOM 913 CD ARG A 60 3.831 -0.007 -9.435 1.00 0.00 C ATOM 914 NE ARG A 60 3.043 -0.188 -10.651 1.00 0.00 N ATOM 915 CZ ARG A 60 2.871 0.796 -11.552 1.00 0.00 C ATOM 916 NH1 ARG A 60 3.395 1.980 -11.351 1.00 0.00 N ATOM 917 NH2 ARG A 60 2.182 0.573 -12.636 1.00 0.00 N ATOM 0 H ARG A 60 6.038 -1.445 -5.372 1.00 0.00 H new ATOM 0 HA ARG A 60 3.448 -2.434 -6.017 1.00 0.00 H new ATOM 0 HB2 ARG A 60 4.399 -0.254 -6.755 1.00 0.00 H new ATOM 0 HB3 ARG A 60 5.659 -1.077 -7.652 1.00 0.00 H new ATOM 0 HG2 ARG A 60 3.925 -2.138 -9.134 1.00 0.00 H new ATOM 0 HG3 ARG A 60 2.653 -1.346 -8.226 1.00 0.00 H new ATOM 0 HD2 ARG A 60 3.492 0.878 -8.896 1.00 0.00 H new ATOM 0 HD3 ARG A 60 4.879 0.155 -9.687 1.00 0.00 H new ATOM 0 HE ARG A 60 2.607 -1.094 -10.824 1.00 0.00 H new ATOM 0 HH11 ARG A 60 3.938 2.161 -10.507 1.00 0.00 H new ATOM 0 HH12 ARG A 60 3.260 2.721 -12.039 1.00 0.00 H new ATOM 0 HH21 ARG A 60 1.774 -0.347 -12.801 1.00 0.00 H new ATOM 0 HH22 ARG A 60 2.051 1.319 -13.320 1.00 0.00 H new ATOM 931 N ASP A 61 5.967 -3.915 -7.646 1.00 0.00 N ATOM 932 CA ASP A 61 6.315 -5.109 -8.442 1.00 0.00 C ATOM 933 C ASP A 61 5.986 -6.379 -7.653 1.00 0.00 C ATOM 934 O ASP A 61 5.527 -7.368 -8.220 1.00 0.00 O ATOM 935 CB ASP A 61 7.826 -5.071 -8.793 1.00 0.00 C ATOM 936 CG ASP A 61 8.235 -6.280 -9.653 1.00 0.00 C ATOM 937 OD1 ASP A 61 7.444 -6.680 -10.491 1.00 0.00 O ATOM 938 OD2 ASP A 61 9.327 -6.789 -9.451 1.00 0.00 O ATOM 0 H ASP A 61 6.755 -3.298 -7.448 1.00 0.00 H new ATOM 0 HA ASP A 61 5.733 -5.113 -9.364 1.00 0.00 H new ATOM 0 HB2 ASP A 61 8.053 -4.149 -9.328 1.00 0.00 H new ATOM 0 HB3 ASP A 61 8.414 -5.060 -7.875 1.00 0.00 H new ATOM 943 N ASP A 62 6.207 -6.324 -6.333 1.00 0.00 N ATOM 944 CA ASP A 62 5.919 -7.449 -5.440 1.00 0.00 C ATOM 945 C ASP A 62 4.415 -7.683 -5.409 1.00 0.00 C ATOM 946 O ASP A 62 3.947 -8.818 -5.324 1.00 0.00 O ATOM 947 CB ASP A 62 6.442 -7.144 -4.014 1.00 0.00 C ATOM 948 CG ASP A 62 6.305 -8.378 -3.105 1.00 0.00 C ATOM 949 OD1 ASP A 62 6.925 -9.383 -3.411 1.00 0.00 O ATOM 950 OD2 ASP A 62 5.580 -8.300 -2.129 1.00 0.00 O ATOM 0 H ASP A 62 6.587 -5.505 -5.859 1.00 0.00 H new ATOM 0 HA ASP A 62 6.420 -8.345 -5.806 1.00 0.00 H new ATOM 0 HB2 ASP A 62 7.487 -6.837 -4.063 1.00 0.00 H new ATOM 0 HB3 ASP A 62 5.885 -6.310 -3.588 1.00 0.00 H new ATOM 955 N LEU A 63 3.657 -6.575 -5.457 1.00 0.00 N ATOM 956 CA LEU A 63 2.194 -6.646 -5.426 1.00 0.00 C ATOM 957 C LEU A 63 1.676 -7.399 -6.645 1.00 0.00 C ATOM 958 O LEU A 63 0.869 -8.315 -6.514 1.00 0.00 O ATOM 959 CB LEU A 63 1.573 -5.222 -5.399 1.00 0.00 C ATOM 960 CG LEU A 63 0.063 -5.258 -4.910 1.00 0.00 C ATOM 961 CD1 LEU A 63 -0.013 -5.175 -3.360 1.00 0.00 C ATOM 962 CD2 LEU A 63 -0.744 -4.093 -5.542 1.00 0.00 C ATOM 0 H LEU A 63 4.033 -5.629 -5.517 1.00 0.00 H new ATOM 0 HA LEU A 63 1.902 -7.177 -4.520 1.00 0.00 H new ATOM 0 HB2 LEU A 63 2.156 -4.582 -4.737 1.00 0.00 H new ATOM 0 HB3 LEU A 63 1.624 -4.782 -6.395 1.00 0.00 H new ATOM 0 HG LEU A 63 -0.374 -6.203 -5.232 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -1.056 -5.201 -3.045 1.00 0.00 H new ATOM 0 HD12 LEU A 63 0.519 -6.020 -2.924 1.00 0.00 H new ATOM 0 HD13 LEU A 63 0.445 -4.245 -3.023 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -1.776 -4.135 -5.195 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -0.301 -3.142 -5.248 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -0.723 -4.183 -6.628 1.00 0.00 H new ATOM 974 N GLU A 64 2.149 -7.008 -7.845 1.00 0.00 N ATOM 975 CA GLU A 64 1.706 -7.677 -9.083 1.00 0.00 C ATOM 976 C GLU A 64 2.012 -9.190 -8.997 1.00 0.00 C ATOM 977 O GLU A 64 1.187 -10.011 -9.360 1.00 0.00 O ATOM 978 CB GLU A 64 2.435 -7.039 -10.290 1.00 0.00 C ATOM 979 CG GLU A 64 2.059 -5.534 -10.419 1.00 0.00 C ATOM 980 CD GLU A 64 2.797 -4.895 -11.603 1.00 0.00 C ATOM 981 OE1 GLU A 64 3.975 -5.173 -11.755 1.00 0.00 O ATOM 982 OE2 GLU A 64 2.175 -4.142 -12.337 1.00 0.00 O ATOM 0 H GLU A 64 2.820 -6.252 -7.982 1.00 0.00 H new ATOM 0 HA GLU A 64 0.631 -7.552 -9.210 1.00 0.00 H new ATOM 0 HB2 GLU A 64 3.513 -7.142 -10.167 1.00 0.00 H new ATOM 0 HB3 GLU A 64 2.167 -7.567 -11.205 1.00 0.00 H new ATOM 0 HG2 GLU A 64 0.982 -5.433 -10.556 1.00 0.00 H new ATOM 0 HG3 GLU A 64 2.314 -5.009 -9.498 1.00 0.00 H new ATOM 989 N LYS A 65 3.207 -9.537 -8.508 1.00 0.00 N ATOM 990 CA LYS A 65 3.622 -10.951 -8.360 1.00 0.00 C ATOM 991 C LYS A 65 2.635 -11.730 -7.460 1.00 0.00 C ATOM 992 O LYS A 65 2.342 -12.902 -7.725 1.00 0.00 O ATOM 993 CB LYS A 65 5.061 -11.006 -7.756 1.00 0.00 C ATOM 994 CG LYS A 65 6.132 -10.627 -8.815 1.00 0.00 C ATOM 995 CD LYS A 65 7.555 -10.647 -8.185 1.00 0.00 C ATOM 996 CE LYS A 65 8.613 -10.402 -9.281 1.00 0.00 C ATOM 997 NZ LYS A 65 8.296 -9.128 -9.980 1.00 0.00 N ATOM 0 H LYS A 65 3.910 -8.863 -8.205 1.00 0.00 H new ATOM 0 HA LYS A 65 3.619 -11.421 -9.343 1.00 0.00 H new ATOM 0 HB2 LYS A 65 5.128 -10.325 -6.908 1.00 0.00 H new ATOM 0 HB3 LYS A 65 5.260 -12.008 -7.376 1.00 0.00 H new ATOM 0 HG2 LYS A 65 6.088 -11.326 -9.651 1.00 0.00 H new ATOM 0 HG3 LYS A 65 5.920 -9.636 -9.216 1.00 0.00 H new ATOM 0 HD2 LYS A 65 7.632 -9.881 -7.414 1.00 0.00 H new ATOM 0 HD3 LYS A 65 7.735 -11.607 -7.700 1.00 0.00 H new ATOM 0 HE2 LYS A 65 9.608 -10.352 -8.840 1.00 0.00 H new ATOM 0 HE3 LYS A 65 8.620 -11.230 -9.990 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 8.051 -9.327 -10.971 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 7.491 -8.665 -9.511 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 9.124 -8.499 -9.948 1.00 0.00 H new ATOM 1011 N GLU A 66 2.149 -11.079 -6.391 1.00 0.00 N ATOM 1012 CA GLU A 66 1.208 -11.713 -5.432 1.00 0.00 C ATOM 1013 C GLU A 66 0.052 -12.394 -6.187 1.00 0.00 C ATOM 1014 O GLU A 66 -0.507 -13.400 -5.746 1.00 0.00 O ATOM 1015 CB GLU A 66 0.677 -10.625 -4.387 1.00 0.00 C ATOM 1016 CG GLU A 66 -0.792 -10.143 -4.665 1.00 0.00 C ATOM 1017 CD GLU A 66 -1.177 -8.980 -3.738 1.00 0.00 C ATOM 1018 OE1 GLU A 66 -0.865 -9.056 -2.561 1.00 0.00 O ATOM 1019 OE2 GLU A 66 -1.783 -8.035 -4.220 1.00 0.00 O ATOM 0 H GLU A 66 2.388 -10.114 -6.162 1.00 0.00 H new ATOM 0 HA GLU A 66 1.731 -12.487 -4.870 1.00 0.00 H new ATOM 0 HB2 GLU A 66 0.728 -11.045 -3.382 1.00 0.00 H new ATOM 0 HB3 GLU A 66 1.342 -9.762 -4.406 1.00 0.00 H new ATOM 0 HG2 GLU A 66 -0.885 -9.829 -5.705 1.00 0.00 H new ATOM 0 HG3 GLU A 66 -1.484 -10.973 -4.520 1.00 0.00 H new ATOM 1026 N ARG A 67 -0.296 -11.780 -7.322 1.00 0.00 N ATOM 1027 CA ARG A 67 -1.405 -12.257 -8.165 1.00 0.00 C ATOM 1028 C ARG A 67 -1.168 -13.719 -8.568 1.00 0.00 C ATOM 1029 O ARG A 67 -2.068 -14.548 -8.472 1.00 0.00 O ATOM 1030 CB ARG A 67 -1.538 -11.384 -9.440 1.00 0.00 C ATOM 1031 CG ARG A 67 -1.849 -9.905 -9.063 1.00 0.00 C ATOM 1032 CD ARG A 67 -1.926 -9.030 -10.337 1.00 0.00 C ATOM 1033 NE ARG A 67 -2.220 -7.632 -9.979 1.00 0.00 N ATOM 1034 CZ ARG A 67 -2.281 -6.655 -10.901 1.00 0.00 C ATOM 1035 NH1 ARG A 67 -2.059 -6.920 -12.165 1.00 0.00 N ATOM 1036 NH2 ARG A 67 -2.560 -5.433 -10.536 1.00 0.00 N ATOM 0 H ARG A 67 0.174 -10.949 -7.682 1.00 0.00 H new ATOM 0 HA ARG A 67 -2.328 -12.183 -7.590 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -0.615 -11.431 -10.017 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -2.332 -11.777 -10.075 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -2.792 -9.852 -8.520 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -1.076 -9.522 -8.397 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -0.983 -9.083 -10.880 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -2.699 -9.412 -11.003 1.00 0.00 H new ATOM 0 HE ARG A 67 -2.383 -7.397 -9.000 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -1.838 -7.873 -12.455 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -2.107 -6.174 -12.859 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -2.731 -5.221 -9.553 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -2.607 -4.690 -11.234 1.00 0.00 H new ATOM 1050 N GLU A 68 0.054 -14.021 -9.027 1.00 0.00 N ATOM 1051 CA GLU A 68 0.406 -15.388 -9.439 1.00 0.00 C ATOM 1052 C GLU A 68 0.413 -16.310 -8.207 1.00 0.00 C ATOM 1053 O GLU A 68 -0.128 -17.418 -8.241 1.00 0.00 O ATOM 1054 CB GLU A 68 1.802 -15.382 -10.130 1.00 0.00 C ATOM 1055 CG GLU A 68 2.131 -16.780 -10.731 1.00 0.00 C ATOM 1056 CD GLU A 68 3.499 -16.796 -11.422 1.00 0.00 C ATOM 1057 OE1 GLU A 68 4.027 -15.732 -11.713 1.00 0.00 O ATOM 1058 OE2 GLU A 68 4.001 -17.885 -11.648 1.00 0.00 O ATOM 0 H GLU A 68 0.811 -13.344 -9.122 1.00 0.00 H new ATOM 0 HA GLU A 68 -0.332 -15.761 -10.150 1.00 0.00 H new ATOM 0 HB2 GLU A 68 1.819 -14.630 -10.919 1.00 0.00 H new ATOM 0 HB3 GLU A 68 2.569 -15.103 -9.407 1.00 0.00 H new ATOM 0 HG2 GLU A 68 2.115 -17.529 -9.939 1.00 0.00 H new ATOM 0 HG3 GLU A 68 1.359 -17.058 -11.448 1.00 0.00 H new