USER MOD reduce.3.24.130724 H: found=0, std=0, add=353, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 351 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 36:sc= 0.412 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= -0.0115 K(o=-0.011,f=-1.6) USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 GLN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 18 ASN : amide:sc= -0.52 K(o=-0.52,f=-1!) USER MOD Single : A 22 HIS : no HD1:sc= -2.27 X(o=-2.3,f=-2) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 HIS : no HE2:sc= -11.8! C(o=-12!,f=-13!) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ -153:sc= -0.373 (180deg=-1.34!) USER MOD Single : A 39 GLN : amide:sc= -0.0191 X(o=-0.019,f=-0.019) USER MOD Single : A 40 GLN : amide:sc= -3.63! C(o=-3.6!,f=-10!) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.535 -8.648 11.923 1.00 0.00 N ATOM 2 CA GLY A 1 -0.617 -7.950 13.192 1.00 0.00 C ATOM 3 C GLY A 1 -0.062 -6.541 13.116 1.00 0.00 C ATOM 4 O GLY A 1 -0.783 -5.600 12.787 1.00 0.00 O ATOM 0 H1 GLY A 1 -0.927 -9.606 12.028 1.00 0.00 H new ATOM 0 H2 GLY A 1 -1.079 -8.128 11.205 1.00 0.00 H new ATOM 0 H3 GLY A 1 0.459 -8.711 11.625 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -1.657 -7.910 13.515 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.070 -8.512 13.948 1.00 0.00 H new ATOM 8 N SER A 2 1.223 -6.396 13.423 1.00 0.00 N ATOM 9 CA SER A 2 1.873 -5.091 13.393 1.00 0.00 C ATOM 10 C SER A 2 3.377 -5.238 13.180 1.00 0.00 C ATOM 11 O SER A 2 3.996 -6.180 13.675 1.00 0.00 O ATOM 12 CB SER A 2 1.602 -4.333 14.693 1.00 0.00 C ATOM 13 OG SER A 2 1.614 -2.932 14.479 1.00 0.00 O ATOM 0 H SER A 2 1.834 -7.166 13.695 1.00 0.00 H new ATOM 0 HA SER A 2 1.459 -4.525 12.558 1.00 0.00 H new ATOM 0 HB2 SER A 2 0.636 -4.634 15.098 1.00 0.00 H new ATOM 0 HB3 SER A 2 2.355 -4.597 15.435 1.00 0.00 H new ATOM 0 HG SER A 2 1.437 -2.470 15.325 1.00 0.00 H new ATOM 19 N SER A 3 3.958 -4.300 12.440 1.00 0.00 N ATOM 20 CA SER A 3 5.389 -4.325 12.158 1.00 0.00 C ATOM 21 C SER A 3 6.198 -4.131 13.437 1.00 0.00 C ATOM 22 O SER A 3 5.786 -3.407 14.342 1.00 0.00 O ATOM 23 CB SER A 3 5.749 -3.240 11.143 1.00 0.00 C ATOM 24 OG SER A 3 7.092 -3.374 10.708 1.00 0.00 O ATOM 0 H SER A 3 3.460 -3.513 12.024 1.00 0.00 H new ATOM 0 HA SER A 3 5.635 -5.300 11.738 1.00 0.00 H new ATOM 0 HB2 SER A 3 5.078 -3.302 10.286 1.00 0.00 H new ATOM 0 HB3 SER A 3 5.605 -2.257 11.590 1.00 0.00 H new ATOM 0 HG SER A 3 7.297 -2.670 10.058 1.00 0.00 H new ATOM 30 N GLY A 4 7.354 -4.784 13.503 1.00 0.00 N ATOM 31 CA GLY A 4 8.204 -4.671 14.674 1.00 0.00 C ATOM 32 C GLY A 4 9.425 -3.808 14.423 1.00 0.00 C ATOM 33 O GLY A 4 9.360 -2.831 13.677 1.00 0.00 O ATOM 0 H GLY A 4 7.717 -5.389 12.767 1.00 0.00 H new ATOM 0 HA2 GLY A 4 7.628 -4.249 15.498 1.00 0.00 H new ATOM 0 HA3 GLY A 4 8.524 -5.666 14.985 1.00 0.00 H new ATOM 37 N SER A 5 10.541 -4.168 15.048 1.00 0.00 N ATOM 38 CA SER A 5 11.781 -3.416 14.893 1.00 0.00 C ATOM 39 C SER A 5 12.914 -4.327 14.428 1.00 0.00 C ATOM 40 O SER A 5 13.346 -5.220 15.157 1.00 0.00 O ATOM 41 CB SER A 5 12.162 -2.742 16.213 1.00 0.00 C ATOM 42 OG SER A 5 12.242 -3.689 17.264 1.00 0.00 O ATOM 0 H SER A 5 10.612 -4.976 15.667 1.00 0.00 H new ATOM 0 HA SER A 5 11.620 -2.649 14.135 1.00 0.00 H new ATOM 0 HB2 SER A 5 13.120 -2.235 16.103 1.00 0.00 H new ATOM 0 HB3 SER A 5 11.424 -1.979 16.462 1.00 0.00 H new ATOM 0 HG SER A 5 12.604 -4.532 16.918 1.00 0.00 H new ATOM 48 N SER A 6 13.391 -4.092 13.210 1.00 0.00 N ATOM 49 CA SER A 6 14.471 -4.893 12.645 1.00 0.00 C ATOM 50 C SER A 6 14.919 -4.328 11.301 1.00 0.00 C ATOM 51 O SER A 6 14.163 -4.329 10.331 1.00 0.00 O ATOM 52 CB SER A 6 14.023 -6.346 12.477 1.00 0.00 C ATOM 53 OG SER A 6 15.138 -7.212 12.357 1.00 0.00 O ATOM 0 H SER A 6 13.047 -3.354 12.596 1.00 0.00 H new ATOM 0 HA SER A 6 15.315 -4.859 13.334 1.00 0.00 H new ATOM 0 HB2 SER A 6 13.417 -6.644 13.333 1.00 0.00 H new ATOM 0 HB3 SER A 6 13.392 -6.436 11.593 1.00 0.00 H new ATOM 0 HG SER A 6 14.826 -8.135 12.252 1.00 0.00 H new ATOM 59 N GLY A 7 16.158 -3.846 11.252 1.00 0.00 N ATOM 60 CA GLY A 7 16.687 -3.284 10.022 1.00 0.00 C ATOM 61 C GLY A 7 16.281 -1.837 9.824 1.00 0.00 C ATOM 62 O GLY A 7 15.730 -1.209 10.729 1.00 0.00 O ATOM 0 H GLY A 7 16.804 -3.835 12.041 1.00 0.00 H new ATOM 0 HA2 GLY A 7 17.775 -3.355 10.032 1.00 0.00 H new ATOM 0 HA3 GLY A 7 16.337 -3.875 9.176 1.00 0.00 H new ATOM 66 N LYS A 8 16.555 -1.305 8.638 1.00 0.00 N ATOM 67 CA LYS A 8 16.216 0.078 8.323 1.00 0.00 C ATOM 68 C LYS A 8 14.705 0.284 8.336 1.00 0.00 C ATOM 69 O LYS A 8 13.939 -0.644 8.075 1.00 0.00 O ATOM 70 CB LYS A 8 16.782 0.464 6.954 1.00 0.00 C ATOM 71 CG LYS A 8 16.896 1.964 6.744 1.00 0.00 C ATOM 72 CD LYS A 8 18.241 2.492 7.214 1.00 0.00 C ATOM 73 CE LYS A 8 18.199 2.900 8.678 1.00 0.00 C ATOM 74 NZ LYS A 8 19.386 3.713 9.061 1.00 0.00 N ATOM 0 H LYS A 8 17.011 -1.811 7.879 1.00 0.00 H new ATOM 0 HA LYS A 8 16.659 0.718 9.086 1.00 0.00 H new ATOM 0 HB2 LYS A 8 17.768 0.013 6.837 1.00 0.00 H new ATOM 0 HB3 LYS A 8 16.145 0.044 6.175 1.00 0.00 H new ATOM 0 HG2 LYS A 8 16.762 2.196 5.687 1.00 0.00 H new ATOM 0 HG3 LYS A 8 16.096 2.470 7.285 1.00 0.00 H new ATOM 0 HD2 LYS A 8 19.004 1.727 7.070 1.00 0.00 H new ATOM 0 HD3 LYS A 8 18.530 3.348 6.605 1.00 0.00 H new ATOM 0 HE2 LYS A 8 17.290 3.471 8.870 1.00 0.00 H new ATOM 0 HE3 LYS A 8 18.153 2.008 9.303 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 19.320 3.971 10.066 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 20.252 3.159 8.902 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 19.416 4.577 8.483 1.00 0.00 H new ATOM 88 N LYS A 9 14.281 1.506 8.641 1.00 0.00 N ATOM 89 CA LYS A 9 12.862 1.836 8.685 1.00 0.00 C ATOM 90 C LYS A 9 12.154 1.365 7.419 1.00 0.00 C ATOM 91 O LYS A 9 12.786 0.847 6.499 1.00 0.00 O ATOM 92 CB LYS A 9 12.673 3.344 8.858 1.00 0.00 C ATOM 93 CG LYS A 9 13.104 3.860 10.220 1.00 0.00 C ATOM 94 CD LYS A 9 12.796 5.339 10.380 1.00 0.00 C ATOM 95 CE LYS A 9 13.157 5.836 11.771 1.00 0.00 C ATOM 96 NZ LYS A 9 12.683 7.229 12.003 1.00 0.00 N ATOM 0 H LYS A 9 14.901 2.285 8.862 1.00 0.00 H new ATOM 0 HA LYS A 9 12.421 1.321 9.539 1.00 0.00 H new ATOM 0 HB2 LYS A 9 13.241 3.864 8.086 1.00 0.00 H new ATOM 0 HB3 LYS A 9 11.623 3.590 8.701 1.00 0.00 H new ATOM 0 HG2 LYS A 9 12.596 3.295 11.001 1.00 0.00 H new ATOM 0 HG3 LYS A 9 14.173 3.694 10.351 1.00 0.00 H new ATOM 0 HD2 LYS A 9 13.349 5.910 9.634 1.00 0.00 H new ATOM 0 HD3 LYS A 9 11.736 5.513 10.194 1.00 0.00 H new ATOM 0 HE2 LYS A 9 12.719 5.174 12.518 1.00 0.00 H new ATOM 0 HE3 LYS A 9 14.238 5.794 11.902 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 12.949 7.531 12.962 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 13.121 7.865 11.306 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 11.648 7.265 11.903 1.00 0.00 H new ATOM 110 N ASN A 10 10.838 1.551 7.378 1.00 0.00 N ATOM 111 CA ASN A 10 10.045 1.147 6.223 1.00 0.00 C ATOM 112 C ASN A 10 9.382 2.355 5.568 1.00 0.00 C ATOM 113 O ASN A 10 9.003 3.321 6.231 1.00 0.00 O ATOM 114 CB ASN A 10 8.980 0.131 6.641 1.00 0.00 C ATOM 115 CG ASN A 10 9.582 -1.123 7.244 1.00 0.00 C ATOM 116 OD1 ASN A 10 10.783 -1.368 7.124 1.00 0.00 O ATOM 117 ND2 ASN A 10 8.749 -1.925 7.897 1.00 0.00 N ATOM 0 H ASN A 10 10.299 1.979 8.131 1.00 0.00 H new ATOM 0 HA ASN A 10 10.714 0.685 5.497 1.00 0.00 H new ATOM 0 HB2 ASN A 10 8.307 0.591 7.364 1.00 0.00 H new ATOM 0 HB3 ASN A 10 8.379 -0.139 5.773 1.00 0.00 H new ATOM 0 HD21 ASN A 10 9.097 -2.783 8.324 1.00 0.00 H new ATOM 0 HD22 ASN A 10 7.761 -1.682 7.972 1.00 0.00 H new ATOM 124 N PRO A 11 9.238 2.301 4.236 1.00 0.00 N ATOM 125 CA PRO A 11 8.619 3.381 3.462 1.00 0.00 C ATOM 126 C PRO A 11 7.120 3.493 3.718 1.00 0.00 C ATOM 127 O PRO A 11 6.530 4.561 3.553 1.00 0.00 O ATOM 128 CB PRO A 11 8.885 2.975 2.010 1.00 0.00 C ATOM 129 CG PRO A 11 9.036 1.494 2.053 1.00 0.00 C ATOM 130 CD PRO A 11 9.667 1.180 3.382 1.00 0.00 C ATOM 0 HA PRO A 11 9.026 4.357 3.727 1.00 0.00 H new ATOM 0 HB2 PRO A 11 8.062 3.270 1.359 1.00 0.00 H new ATOM 0 HB3 PRO A 11 9.785 3.454 1.623 1.00 0.00 H new ATOM 0 HG2 PRO A 11 8.069 1.000 1.954 1.00 0.00 H new ATOM 0 HG3 PRO A 11 9.660 1.141 1.232 1.00 0.00 H new ATOM 0 HD2 PRO A 11 9.324 0.222 3.774 1.00 0.00 H new ATOM 0 HD3 PRO A 11 10.753 1.124 3.308 1.00 0.00 H new ATOM 138 N CYS A 12 6.510 2.385 4.123 1.00 0.00 N ATOM 139 CA CYS A 12 5.079 2.358 4.403 1.00 0.00 C ATOM 140 C CYS A 12 4.670 3.549 5.264 1.00 0.00 C ATOM 141 O CYS A 12 3.510 3.957 5.267 1.00 0.00 O ATOM 142 CB CYS A 12 4.700 1.053 5.105 1.00 0.00 C ATOM 143 SG CYS A 12 4.285 -0.309 3.969 1.00 0.00 S ATOM 0 H CYS A 12 6.984 1.493 4.265 1.00 0.00 H new ATOM 0 HA CYS A 12 4.547 2.420 3.453 1.00 0.00 H new ATOM 0 HB2 CYS A 12 5.528 0.741 5.741 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.848 1.239 5.759 1.00 0.00 H new ATOM 148 N ASN A 13 5.634 4.103 5.994 1.00 0.00 N ATOM 149 CA ASN A 13 5.375 5.247 6.860 1.00 0.00 C ATOM 150 C ASN A 13 6.273 6.423 6.491 1.00 0.00 C ATOM 151 O ASN A 13 5.973 7.572 6.814 1.00 0.00 O ATOM 152 CB ASN A 13 5.594 4.864 8.325 1.00 0.00 C ATOM 153 CG ASN A 13 4.461 4.021 8.878 1.00 0.00 C ATOM 154 OD1 ASN A 13 3.444 4.548 9.331 1.00 0.00 O ATOM 155 ND2 ASN A 13 4.631 2.705 8.844 1.00 0.00 N ATOM 0 H ASN A 13 6.601 3.778 6.003 1.00 0.00 H new ATOM 0 HA ASN A 13 4.337 5.548 6.721 1.00 0.00 H new ATOM 0 HB2 ASN A 13 6.531 4.315 8.418 1.00 0.00 H new ATOM 0 HB3 ASN A 13 5.695 5.770 8.923 1.00 0.00 H new ATOM 0 HD21 ASN A 13 3.903 2.087 9.202 1.00 0.00 H new ATOM 0 HD22 ASN A 13 5.490 2.311 8.460 1.00 0.00 H new ATOM 162 N ALA A 14 7.376 6.128 5.811 1.00 0.00 N ATOM 163 CA ALA A 14 8.317 7.160 5.395 1.00 0.00 C ATOM 164 C ALA A 14 7.687 8.095 4.368 1.00 0.00 C ATOM 165 O ALA A 14 7.396 9.253 4.666 1.00 0.00 O ATOM 166 CB ALA A 14 9.580 6.527 4.830 1.00 0.00 C ATOM 0 H ALA A 14 7.640 5.182 5.536 1.00 0.00 H new ATOM 0 HA ALA A 14 8.581 7.751 6.272 1.00 0.00 H new ATOM 0 HB1 ALA A 14 10.274 7.310 4.523 1.00 0.00 H new ATOM 0 HB2 ALA A 14 10.048 5.906 5.593 1.00 0.00 H new ATOM 0 HB3 ALA A 14 9.324 5.911 3.968 1.00 0.00 H new ATOM 172 N GLU A 15 7.480 7.585 3.158 1.00 0.00 N ATOM 173 CA GLU A 15 6.886 8.376 2.087 1.00 0.00 C ATOM 174 C GLU A 15 5.544 7.790 1.657 1.00 0.00 C ATOM 175 O GLU A 15 4.688 8.496 1.123 1.00 0.00 O ATOM 176 CB GLU A 15 7.833 8.444 0.887 1.00 0.00 C ATOM 177 CG GLU A 15 8.945 9.468 1.047 1.00 0.00 C ATOM 178 CD GLU A 15 8.538 10.849 0.572 1.00 0.00 C ATOM 179 OE1 GLU A 15 8.435 11.048 -0.656 1.00 0.00 O ATOM 180 OE2 GLU A 15 8.323 11.732 1.429 1.00 0.00 O ATOM 0 H GLU A 15 7.715 6.628 2.895 1.00 0.00 H new ATOM 0 HA GLU A 15 6.718 9.384 2.466 1.00 0.00 H new ATOM 0 HB2 GLU A 15 8.276 7.461 0.728 1.00 0.00 H new ATOM 0 HB3 GLU A 15 7.257 8.682 -0.007 1.00 0.00 H new ATOM 0 HG2 GLU A 15 9.238 9.520 2.096 1.00 0.00 H new ATOM 0 HG3 GLU A 15 9.821 9.139 0.487 1.00 0.00 H new ATOM 187 N PHE A 16 5.368 6.494 1.894 1.00 0.00 N ATOM 188 CA PHE A 16 4.132 5.811 1.530 1.00 0.00 C ATOM 189 C PHE A 16 3.087 5.956 2.632 1.00 0.00 C ATOM 190 O PHE A 16 2.058 5.281 2.617 1.00 0.00 O ATOM 191 CB PHE A 16 4.404 4.330 1.260 1.00 0.00 C ATOM 192 CG PHE A 16 5.151 4.081 -0.019 1.00 0.00 C ATOM 193 CD1 PHE A 16 6.369 4.697 -0.256 1.00 0.00 C ATOM 194 CD2 PHE A 16 4.635 3.231 -0.984 1.00 0.00 C ATOM 195 CE1 PHE A 16 7.058 4.470 -1.432 1.00 0.00 C ATOM 196 CE2 PHE A 16 5.320 3.000 -2.162 1.00 0.00 C ATOM 197 CZ PHE A 16 6.534 3.619 -2.386 1.00 0.00 C ATOM 0 H PHE A 16 6.066 5.896 2.336 1.00 0.00 H new ATOM 0 HA PHE A 16 3.744 6.273 0.622 1.00 0.00 H new ATOM 0 HB2 PHE A 16 4.975 3.916 2.091 1.00 0.00 H new ATOM 0 HB3 PHE A 16 3.455 3.795 1.227 1.00 0.00 H new ATOM 0 HD1 PHE A 16 6.785 5.362 0.487 1.00 0.00 H new ATOM 0 HD2 PHE A 16 3.687 2.743 -0.814 1.00 0.00 H new ATOM 0 HE1 PHE A 16 8.006 4.958 -1.605 1.00 0.00 H new ATOM 0 HE2 PHE A 16 4.906 2.336 -2.907 1.00 0.00 H new ATOM 0 HZ PHE A 16 7.072 3.438 -3.305 1.00 0.00 H new ATOM 207 N GLN A 17 3.360 6.840 3.586 1.00 0.00 N ATOM 208 CA GLN A 17 2.443 7.072 4.696 1.00 0.00 C ATOM 209 C GLN A 17 1.032 7.348 4.189 1.00 0.00 C ATOM 210 O GLN A 17 0.049 6.966 4.822 1.00 0.00 O ATOM 211 CB GLN A 17 2.930 8.244 5.550 1.00 0.00 C ATOM 212 CG GLN A 17 2.292 8.299 6.929 1.00 0.00 C ATOM 213 CD GLN A 17 2.706 9.527 7.715 1.00 0.00 C ATOM 214 OE1 GLN A 17 3.288 10.463 7.166 1.00 0.00 O ATOM 215 NE2 GLN A 17 2.406 9.531 9.009 1.00 0.00 N ATOM 0 H GLN A 17 4.208 7.407 3.613 1.00 0.00 H new ATOM 0 HA GLN A 17 2.418 6.171 5.308 1.00 0.00 H new ATOM 0 HB2 GLN A 17 4.012 8.176 5.662 1.00 0.00 H new ATOM 0 HB3 GLN A 17 2.722 9.176 5.025 1.00 0.00 H new ATOM 0 HG2 GLN A 17 1.207 8.288 6.824 1.00 0.00 H new ATOM 0 HG3 GLN A 17 2.567 7.405 7.488 1.00 0.00 H new ATOM 0 HE21 GLN A 17 1.923 8.734 9.423 1.00 0.00 H new ATOM 0 HE22 GLN A 17 2.659 10.331 9.589 1.00 0.00 H new ATOM 224 N ASN A 18 0.941 8.015 3.043 1.00 0.00 N ATOM 225 CA ASN A 18 -0.351 8.344 2.451 1.00 0.00 C ATOM 226 C ASN A 18 -0.820 7.232 1.516 1.00 0.00 C ATOM 227 O ASN A 18 -2.019 7.001 1.361 1.00 0.00 O ATOM 228 CB ASN A 18 -0.263 9.666 1.685 1.00 0.00 C ATOM 229 CG ASN A 18 -1.629 10.258 1.396 1.00 0.00 C ATOM 230 OD1 ASN A 18 -2.578 9.537 1.089 1.00 0.00 O ATOM 231 ND2 ASN A 18 -1.733 11.578 1.493 1.00 0.00 N ATOM 0 H ASN A 18 1.746 8.338 2.506 1.00 0.00 H new ATOM 0 HA ASN A 18 -1.077 8.447 3.258 1.00 0.00 H new ATOM 0 HB2 ASN A 18 0.324 10.379 2.263 1.00 0.00 H new ATOM 0 HB3 ASN A 18 0.266 9.504 0.746 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -2.627 12.034 1.310 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -0.919 12.136 1.751 1.00 0.00 H new ATOM 238 N PHE A 19 0.135 6.546 0.896 1.00 0.00 N ATOM 239 CA PHE A 19 -0.179 5.459 -0.023 1.00 0.00 C ATOM 240 C PHE A 19 -1.365 4.643 0.484 1.00 0.00 C ATOM 241 O PHE A 19 -2.456 4.694 -0.084 1.00 0.00 O ATOM 242 CB PHE A 19 1.038 4.551 -0.208 1.00 0.00 C ATOM 243 CG PHE A 19 1.032 3.796 -1.506 1.00 0.00 C ATOM 244 CD1 PHE A 19 -0.028 2.968 -1.836 1.00 0.00 C ATOM 245 CD2 PHE A 19 2.087 3.916 -2.397 1.00 0.00 C ATOM 246 CE1 PHE A 19 -0.036 2.272 -3.031 1.00 0.00 C ATOM 247 CE2 PHE A 19 2.084 3.223 -3.593 1.00 0.00 C ATOM 248 CZ PHE A 19 1.021 2.401 -3.910 1.00 0.00 C ATOM 0 H PHE A 19 1.132 6.724 1.014 1.00 0.00 H new ATOM 0 HA PHE A 19 -0.446 5.896 -0.985 1.00 0.00 H new ATOM 0 HB2 PHE A 19 1.944 5.155 -0.153 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.079 3.839 0.617 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.858 2.865 -1.152 1.00 0.00 H new ATOM 0 HD2 PHE A 19 2.921 4.558 -2.154 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -0.868 1.628 -3.276 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.912 3.324 -4.279 1.00 0.00 H new ATOM 0 HZ PHE A 19 1.016 1.860 -4.844 1.00 0.00 H new ATOM 258 N CYS A 20 -1.142 3.891 1.556 1.00 0.00 N ATOM 259 CA CYS A 20 -2.190 3.063 2.141 1.00 0.00 C ATOM 260 C CYS A 20 -3.239 3.925 2.837 1.00 0.00 C ATOM 261 O CYS A 20 -3.073 4.309 3.995 1.00 0.00 O ATOM 262 CB CYS A 20 -1.587 2.070 3.137 1.00 0.00 C ATOM 263 SG CYS A 20 0.057 1.445 2.662 1.00 0.00 S ATOM 0 H CYS A 20 -0.245 3.838 2.038 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.675 2.511 1.336 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.513 2.550 4.113 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.267 1.225 3.248 1.00 0.00 H new ATOM 268 N ILE A 21 -4.319 4.224 2.124 1.00 0.00 N ATOM 269 CA ILE A 21 -5.396 5.038 2.673 1.00 0.00 C ATOM 270 C ILE A 21 -6.190 4.265 3.721 1.00 0.00 C ATOM 271 O ILE A 21 -6.221 4.641 4.893 1.00 0.00 O ATOM 272 CB ILE A 21 -6.357 5.519 1.569 1.00 0.00 C ATOM 273 CG1 ILE A 21 -5.597 6.333 0.520 1.00 0.00 C ATOM 274 CG2 ILE A 21 -7.485 6.344 2.172 1.00 0.00 C ATOM 275 CD1 ILE A 21 -6.386 6.572 -0.748 1.00 0.00 C ATOM 0 H ILE A 21 -4.472 3.915 1.164 1.00 0.00 H new ATOM 0 HA ILE A 21 -4.929 5.905 3.141 1.00 0.00 H new ATOM 0 HB ILE A 21 -6.791 4.647 1.080 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -5.317 7.294 0.951 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -4.672 5.814 0.270 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -8.156 6.677 1.380 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -8.040 5.735 2.886 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -7.068 7.212 2.683 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -5.785 7.155 -1.446 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -6.643 5.615 -1.202 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -7.299 7.118 -0.511 1.00 0.00 H new ATOM 287 N HIS A 22 -6.830 3.182 3.291 1.00 0.00 N ATOM 288 CA HIS A 22 -7.622 2.354 4.193 1.00 0.00 C ATOM 289 C HIS A 22 -7.153 0.903 4.152 1.00 0.00 C ATOM 290 O HIS A 22 -7.609 0.116 3.324 1.00 0.00 O ATOM 291 CB HIS A 22 -9.104 2.434 3.824 1.00 0.00 C ATOM 292 CG HIS A 22 -9.635 3.834 3.778 1.00 0.00 C ATOM 293 ND1 HIS A 22 -9.485 4.730 4.815 1.00 0.00 N ATOM 294 CD2 HIS A 22 -10.317 4.491 2.811 1.00 0.00 C ATOM 295 CE1 HIS A 22 -10.053 5.877 4.488 1.00 0.00 C ATOM 296 NE2 HIS A 22 -10.565 5.758 3.277 1.00 0.00 N ATOM 0 H HIS A 22 -6.815 2.858 2.324 1.00 0.00 H new ATOM 0 HA HIS A 22 -7.487 2.732 5.206 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -9.254 1.965 2.851 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -9.682 1.859 4.547 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -10.611 4.092 1.851 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -10.092 6.762 5.106 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -11.064 6.489 2.770 1.00 0.00 H new ATOM 305 N GLY A 23 -6.237 0.556 5.052 1.00 0.00 N ATOM 306 CA GLY A 23 -5.721 -0.799 5.100 1.00 0.00 C ATOM 307 C GLY A 23 -4.353 -0.875 5.749 1.00 0.00 C ATOM 308 O GLY A 23 -3.797 0.142 6.160 1.00 0.00 O ATOM 0 H GLY A 23 -5.844 1.189 5.748 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -6.417 -1.430 5.652 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.662 -1.198 4.088 1.00 0.00 H new ATOM 312 N GLU A 24 -3.811 -2.086 5.842 1.00 0.00 N ATOM 313 CA GLU A 24 -2.501 -2.290 6.449 1.00 0.00 C ATOM 314 C GLU A 24 -1.395 -2.188 5.403 1.00 0.00 C ATOM 315 O GLU A 24 -1.624 -2.421 4.215 1.00 0.00 O ATOM 316 CB GLU A 24 -2.441 -3.655 7.138 1.00 0.00 C ATOM 317 CG GLU A 24 -1.178 -3.869 7.955 1.00 0.00 C ATOM 318 CD GLU A 24 -1.223 -5.144 8.775 1.00 0.00 C ATOM 319 OE1 GLU A 24 -1.136 -6.237 8.179 1.00 0.00 O ATOM 320 OE2 GLU A 24 -1.344 -5.047 10.015 1.00 0.00 O ATOM 0 H GLU A 24 -4.258 -2.939 5.505 1.00 0.00 H new ATOM 0 HA GLU A 24 -2.348 -1.508 7.193 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -3.308 -3.762 7.790 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -2.512 -4.437 6.382 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -0.318 -3.902 7.286 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -1.032 -3.018 8.621 1.00 0.00 H new ATOM 327 N CYS A 25 -0.195 -1.836 5.852 1.00 0.00 N ATOM 328 CA CYS A 25 0.948 -1.701 4.956 1.00 0.00 C ATOM 329 C CYS A 25 2.086 -2.624 5.383 1.00 0.00 C ATOM 330 O CYS A 25 2.448 -2.679 6.558 1.00 0.00 O ATOM 331 CB CYS A 25 1.435 -0.251 4.932 1.00 0.00 C ATOM 332 SG CYS A 25 2.358 0.199 3.427 1.00 0.00 S ATOM 0 H CYS A 25 0.011 -1.639 6.831 1.00 0.00 H new ATOM 0 HA CYS A 25 0.628 -1.987 3.954 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.575 0.411 5.029 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.071 -0.078 5.800 1.00 0.00 H new ATOM 337 N LYS A 26 2.645 -3.348 4.420 1.00 0.00 N ATOM 338 CA LYS A 26 3.743 -4.268 4.693 1.00 0.00 C ATOM 339 C LYS A 26 4.850 -4.119 3.654 1.00 0.00 C ATOM 340 O LYS A 26 4.718 -4.585 2.522 1.00 0.00 O ATOM 341 CB LYS A 26 3.234 -5.712 4.708 1.00 0.00 C ATOM 342 CG LYS A 26 4.297 -6.727 5.091 1.00 0.00 C ATOM 343 CD LYS A 26 4.349 -6.941 6.594 1.00 0.00 C ATOM 344 CE LYS A 26 3.226 -7.852 7.067 1.00 0.00 C ATOM 345 NZ LYS A 26 3.369 -8.208 8.506 1.00 0.00 N ATOM 0 H LYS A 26 2.356 -3.316 3.442 1.00 0.00 H new ATOM 0 HA LYS A 26 4.153 -4.023 5.673 1.00 0.00 H new ATOM 0 HB2 LYS A 26 2.402 -5.788 5.408 1.00 0.00 H new ATOM 0 HB3 LYS A 26 2.844 -5.961 3.721 1.00 0.00 H new ATOM 0 HG2 LYS A 26 4.091 -7.675 4.595 1.00 0.00 H new ATOM 0 HG3 LYS A 26 5.270 -6.387 4.737 1.00 0.00 H new ATOM 0 HD2 LYS A 26 5.311 -7.375 6.868 1.00 0.00 H new ATOM 0 HD3 LYS A 26 4.277 -5.979 7.102 1.00 0.00 H new ATOM 0 HE2 LYS A 26 2.267 -7.359 6.909 1.00 0.00 H new ATOM 0 HE3 LYS A 26 3.219 -8.762 6.467 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 2.585 -8.829 8.789 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 4.272 -8.702 8.653 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 3.350 -7.342 9.081 1.00 0.00 H new ATOM 359 N TYR A 27 5.939 -3.469 4.046 1.00 0.00 N ATOM 360 CA TYR A 27 7.069 -3.258 3.148 1.00 0.00 C ATOM 361 C TYR A 27 7.810 -4.566 2.888 1.00 0.00 C ATOM 362 O TYR A 27 8.019 -5.366 3.801 1.00 0.00 O ATOM 363 CB TYR A 27 8.029 -2.223 3.737 1.00 0.00 C ATOM 364 CG TYR A 27 9.321 -2.087 2.963 1.00 0.00 C ATOM 365 CD1 TYR A 27 9.315 -1.745 1.617 1.00 0.00 C ATOM 366 CD2 TYR A 27 10.548 -2.300 3.580 1.00 0.00 C ATOM 367 CE1 TYR A 27 10.493 -1.620 0.907 1.00 0.00 C ATOM 368 CE2 TYR A 27 11.731 -2.177 2.878 1.00 0.00 C ATOM 369 CZ TYR A 27 11.699 -1.837 1.541 1.00 0.00 C ATOM 370 OH TYR A 27 12.875 -1.713 0.837 1.00 0.00 O ATOM 0 H TYR A 27 6.064 -3.079 4.980 1.00 0.00 H new ATOM 0 HA TYR A 27 6.682 -2.886 2.199 1.00 0.00 H new ATOM 0 HB2 TYR A 27 7.531 -1.254 3.769 1.00 0.00 H new ATOM 0 HB3 TYR A 27 8.259 -2.497 4.767 1.00 0.00 H new ATOM 0 HD1 TYR A 27 8.373 -1.574 1.117 1.00 0.00 H new ATOM 0 HD2 TYR A 27 10.577 -2.566 4.626 1.00 0.00 H new ATOM 0 HE1 TYR A 27 10.470 -1.354 -0.139 1.00 0.00 H new ATOM 0 HE2 TYR A 27 12.676 -2.346 3.373 1.00 0.00 H new ATOM 0 HH TYR A 27 13.633 -1.898 1.431 1.00 0.00 H new ATOM 380 N ILE A 28 8.205 -4.776 1.637 1.00 0.00 N ATOM 381 CA ILE A 28 8.925 -5.985 1.257 1.00 0.00 C ATOM 382 C ILE A 28 10.317 -5.653 0.730 1.00 0.00 C ATOM 383 O ILE A 28 10.460 -4.991 -0.297 1.00 0.00 O ATOM 384 CB ILE A 28 8.159 -6.782 0.184 1.00 0.00 C ATOM 385 CG1 ILE A 28 6.696 -6.958 0.597 1.00 0.00 C ATOM 386 CG2 ILE A 28 8.818 -8.134 -0.042 1.00 0.00 C ATOM 387 CD1 ILE A 28 5.976 -8.041 -0.177 1.00 0.00 C ATOM 0 H ILE A 28 8.039 -4.125 0.870 1.00 0.00 H new ATOM 0 HA ILE A 28 9.015 -6.595 2.156 1.00 0.00 H new ATOM 0 HB ILE A 28 8.188 -6.225 -0.752 1.00 0.00 H new ATOM 0 HG12 ILE A 28 6.653 -7.193 1.661 1.00 0.00 H new ATOM 0 HG13 ILE A 28 6.171 -6.013 0.458 1.00 0.00 H new ATOM 0 HG21 ILE A 28 8.265 -8.685 -0.803 1.00 0.00 H new ATOM 0 HG22 ILE A 28 9.845 -7.987 -0.375 1.00 0.00 H new ATOM 0 HG23 ILE A 28 8.816 -8.700 0.890 1.00 0.00 H new ATOM 0 HD11 ILE A 28 4.944 -8.110 0.168 1.00 0.00 H new ATOM 0 HD12 ILE A 28 5.988 -7.798 -1.239 1.00 0.00 H new ATOM 0 HD13 ILE A 28 6.477 -8.996 -0.018 1.00 0.00 H new ATOM 399 N GLU A 29 11.339 -6.121 1.440 1.00 0.00 N ATOM 400 CA GLU A 29 12.720 -5.874 1.042 1.00 0.00 C ATOM 401 C GLU A 29 13.154 -6.848 -0.049 1.00 0.00 C ATOM 402 O GLU A 29 13.781 -6.456 -1.034 1.00 0.00 O ATOM 403 CB GLU A 29 13.651 -5.997 2.250 1.00 0.00 C ATOM 404 CG GLU A 29 13.834 -4.695 3.013 1.00 0.00 C ATOM 405 CD GLU A 29 15.017 -4.736 3.961 1.00 0.00 C ATOM 406 OE1 GLU A 29 14.891 -5.353 5.039 1.00 0.00 O ATOM 407 OE2 GLU A 29 16.067 -4.150 3.625 1.00 0.00 O ATOM 0 H GLU A 29 11.237 -6.672 2.292 1.00 0.00 H new ATOM 0 HA GLU A 29 12.782 -4.860 0.646 1.00 0.00 H new ATOM 0 HB2 GLU A 29 13.255 -6.753 2.928 1.00 0.00 H new ATOM 0 HB3 GLU A 29 14.625 -6.351 1.913 1.00 0.00 H new ATOM 0 HG2 GLU A 29 13.970 -3.879 2.304 1.00 0.00 H new ATOM 0 HG3 GLU A 29 12.927 -4.479 3.578 1.00 0.00 H new ATOM 414 N HIS A 30 12.817 -8.121 0.133 1.00 0.00 N ATOM 415 CA HIS A 30 13.171 -9.152 -0.836 1.00 0.00 C ATOM 416 C HIS A 30 12.628 -8.808 -2.219 1.00 0.00 C ATOM 417 O HIS A 30 13.048 -9.383 -3.224 1.00 0.00 O ATOM 418 CB HIS A 30 12.632 -10.511 -0.387 1.00 0.00 C ATOM 419 CG HIS A 30 11.217 -10.763 -0.809 1.00 0.00 C ATOM 420 ND1 HIS A 30 10.135 -10.534 0.014 1.00 0.00 N ATOM 421 CD2 HIS A 30 10.711 -11.225 -1.975 1.00 0.00 C ATOM 422 CE1 HIS A 30 9.023 -10.846 -0.628 1.00 0.00 C ATOM 423 NE2 HIS A 30 9.345 -11.268 -1.838 1.00 0.00 N ATOM 0 H HIS A 30 12.299 -8.463 0.943 1.00 0.00 H new ATOM 0 HA HIS A 30 14.258 -9.202 -0.894 1.00 0.00 H new ATOM 0 HB2 HIS A 30 13.269 -11.297 -0.792 1.00 0.00 H new ATOM 0 HB3 HIS A 30 12.696 -10.577 0.699 1.00 0.00 H new ATOM 0 HD1 HIS A 30 10.185 -10.179 0.969 1.00 0.00 H new ATOM 0 HD2 HIS A 30 11.276 -11.508 -2.851 1.00 0.00 H new ATOM 0 HE1 HIS A 30 8.021 -10.769 -0.231 1.00 0.00 H new ATOM 432 N LEU A 31 11.691 -7.867 -2.264 1.00 0.00 N ATOM 433 CA LEU A 31 11.088 -7.447 -3.524 1.00 0.00 C ATOM 434 C LEU A 31 11.367 -5.972 -3.795 1.00 0.00 C ATOM 435 O LEU A 31 11.234 -5.503 -4.925 1.00 0.00 O ATOM 436 CB LEU A 31 9.579 -7.696 -3.499 1.00 0.00 C ATOM 437 CG LEU A 31 9.117 -9.064 -4.003 1.00 0.00 C ATOM 438 CD1 LEU A 31 7.716 -9.373 -3.497 1.00 0.00 C ATOM 439 CD2 LEU A 31 9.160 -9.116 -5.523 1.00 0.00 C ATOM 0 H LEU A 31 11.332 -7.380 -1.442 1.00 0.00 H new ATOM 0 HA LEU A 31 11.533 -8.036 -4.326 1.00 0.00 H new ATOM 0 HB2 LEU A 31 9.227 -7.570 -2.475 1.00 0.00 H new ATOM 0 HB3 LEU A 31 9.094 -6.927 -4.100 1.00 0.00 H new ATOM 0 HG LEU A 31 9.798 -9.822 -3.615 1.00 0.00 H new ATOM 0 HD11 LEU A 31 7.403 -10.350 -3.865 1.00 0.00 H new ATOM 0 HD12 LEU A 31 7.716 -9.379 -2.407 1.00 0.00 H new ATOM 0 HD13 LEU A 31 7.023 -8.612 -3.856 1.00 0.00 H new ATOM 0 HD21 LEU A 31 8.828 -10.097 -5.863 1.00 0.00 H new ATOM 0 HD22 LEU A 31 8.503 -8.349 -5.932 1.00 0.00 H new ATOM 0 HD23 LEU A 31 10.180 -8.940 -5.864 1.00 0.00 H new ATOM 451 N GLU A 32 11.755 -5.247 -2.751 1.00 0.00 N ATOM 452 CA GLU A 32 12.054 -3.825 -2.878 1.00 0.00 C ATOM 453 C GLU A 32 10.830 -3.053 -3.362 1.00 0.00 C ATOM 454 O GLU A 32 10.952 -2.074 -4.098 1.00 0.00 O ATOM 455 CB GLU A 32 13.221 -3.611 -3.844 1.00 0.00 C ATOM 456 CG GLU A 32 14.440 -4.459 -3.524 1.00 0.00 C ATOM 457 CD GLU A 32 15.608 -4.176 -4.449 1.00 0.00 C ATOM 458 OE1 GLU A 32 15.584 -4.664 -5.598 1.00 0.00 O ATOM 459 OE2 GLU A 32 16.544 -3.467 -4.025 1.00 0.00 O ATOM 0 H GLU A 32 11.870 -5.620 -1.809 1.00 0.00 H new ATOM 0 HA GLU A 32 12.333 -3.449 -1.894 1.00 0.00 H new ATOM 0 HB2 GLU A 32 12.889 -3.836 -4.857 1.00 0.00 H new ATOM 0 HB3 GLU A 32 13.506 -2.559 -3.828 1.00 0.00 H new ATOM 0 HG2 GLU A 32 14.745 -4.276 -2.494 1.00 0.00 H new ATOM 0 HG3 GLU A 32 14.173 -5.513 -3.595 1.00 0.00 H new ATOM 466 N ALA A 33 9.651 -3.502 -2.944 1.00 0.00 N ATOM 467 CA ALA A 33 8.405 -2.853 -3.334 1.00 0.00 C ATOM 468 C ALA A 33 7.505 -2.622 -2.124 1.00 0.00 C ATOM 469 O ALA A 33 7.722 -3.198 -1.058 1.00 0.00 O ATOM 470 CB ALA A 33 7.681 -3.687 -4.381 1.00 0.00 C ATOM 0 H ALA A 33 9.533 -4.312 -2.336 1.00 0.00 H new ATOM 0 HA ALA A 33 8.649 -1.882 -3.764 1.00 0.00 H new ATOM 0 HB1 ALA A 33 6.752 -3.191 -4.663 1.00 0.00 H new ATOM 0 HB2 ALA A 33 8.315 -3.797 -5.261 1.00 0.00 H new ATOM 0 HB3 ALA A 33 7.456 -4.671 -3.970 1.00 0.00 H new ATOM 476 N VAL A 34 6.496 -1.775 -2.297 1.00 0.00 N ATOM 477 CA VAL A 34 5.563 -1.467 -1.219 1.00 0.00 C ATOM 478 C VAL A 34 4.157 -1.951 -1.555 1.00 0.00 C ATOM 479 O VAL A 34 3.728 -1.898 -2.709 1.00 0.00 O ATOM 480 CB VAL A 34 5.518 0.045 -0.930 1.00 0.00 C ATOM 481 CG1 VAL A 34 4.644 0.331 0.281 1.00 0.00 C ATOM 482 CG2 VAL A 34 6.923 0.589 -0.724 1.00 0.00 C ATOM 0 H VAL A 34 6.303 -1.290 -3.173 1.00 0.00 H new ATOM 0 HA VAL A 34 5.922 -1.988 -0.331 1.00 0.00 H new ATOM 0 HB VAL A 34 5.080 0.550 -1.791 1.00 0.00 H new ATOM 0 HG11 VAL A 34 4.624 1.404 0.470 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.631 -0.023 0.090 1.00 0.00 H new ATOM 0 HG13 VAL A 34 5.050 -0.183 1.152 1.00 0.00 H new ATOM 0 HG21 VAL A 34 6.873 1.659 -0.521 1.00 0.00 H new ATOM 0 HG22 VAL A 34 7.390 0.081 0.120 1.00 0.00 H new ATOM 0 HG23 VAL A 34 7.515 0.418 -1.623 1.00 0.00 H new ATOM 492 N THR A 35 3.441 -2.424 -0.540 1.00 0.00 N ATOM 493 CA THR A 35 2.083 -2.918 -0.726 1.00 0.00 C ATOM 494 C THR A 35 1.225 -2.646 0.504 1.00 0.00 C ATOM 495 O THR A 35 1.727 -2.607 1.628 1.00 0.00 O ATOM 496 CB THR A 35 2.071 -4.430 -1.023 1.00 0.00 C ATOM 497 OG1 THR A 35 0.731 -4.869 -1.273 1.00 0.00 O ATOM 498 CG2 THR A 35 2.658 -5.214 0.141 1.00 0.00 C ATOM 0 H THR A 35 3.780 -2.475 0.421 1.00 0.00 H new ATOM 0 HA THR A 35 1.667 -2.384 -1.580 1.00 0.00 H new ATOM 0 HB THR A 35 2.683 -4.610 -1.907 1.00 0.00 H new ATOM 0 HG1 THR A 35 0.732 -5.830 -1.463 1.00 0.00 H new ATOM 0 HG21 THR A 35 2.639 -6.279 -0.091 1.00 0.00 H new ATOM 0 HG22 THR A 35 3.687 -4.898 0.310 1.00 0.00 H new ATOM 0 HG23 THR A 35 2.069 -5.028 1.039 1.00 0.00 H new ATOM 506 N CYS A 36 -0.073 -2.460 0.285 1.00 0.00 N ATOM 507 CA CYS A 36 -1.002 -2.192 1.376 1.00 0.00 C ATOM 508 C CYS A 36 -2.143 -3.205 1.380 1.00 0.00 C ATOM 509 O CYS A 36 -2.948 -3.255 0.450 1.00 0.00 O ATOM 510 CB CYS A 36 -1.565 -0.774 1.258 1.00 0.00 C ATOM 511 SG CYS A 36 -0.315 0.492 0.866 1.00 0.00 S ATOM 0 H CYS A 36 -0.505 -2.490 -0.639 1.00 0.00 H new ATOM 0 HA CYS A 36 -0.456 -2.282 2.315 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -2.333 -0.763 0.485 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.053 -0.509 2.196 1.00 0.00 H new ATOM 516 N LYS A 37 -2.206 -4.012 2.434 1.00 0.00 N ATOM 517 CA LYS A 37 -3.248 -5.024 2.562 1.00 0.00 C ATOM 518 C LYS A 37 -4.615 -4.375 2.757 1.00 0.00 C ATOM 519 O LYS A 37 -4.882 -3.764 3.793 1.00 0.00 O ATOM 520 CB LYS A 37 -2.942 -5.955 3.737 1.00 0.00 C ATOM 521 CG LYS A 37 -3.950 -7.080 3.901 1.00 0.00 C ATOM 522 CD LYS A 37 -3.541 -8.313 3.114 1.00 0.00 C ATOM 523 CE LYS A 37 -4.113 -8.290 1.704 1.00 0.00 C ATOM 524 NZ LYS A 37 -5.584 -8.059 1.706 1.00 0.00 N ATOM 0 H LYS A 37 -1.547 -3.985 3.212 1.00 0.00 H new ATOM 0 HA LYS A 37 -3.269 -5.606 1.641 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -1.950 -6.385 3.600 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -2.912 -5.369 4.656 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -4.043 -7.335 4.957 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -4.931 -6.743 3.567 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -2.454 -8.371 3.066 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -3.885 -9.208 3.633 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -3.623 -7.506 1.126 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -3.895 -9.236 1.208 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -6.003 -8.485 0.855 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -6.003 -8.494 2.553 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -5.775 -7.037 1.712 1.00 0.00 H new ATOM 538 N CYS A 38 -5.479 -4.513 1.757 1.00 0.00 N ATOM 539 CA CYS A 38 -6.819 -3.942 1.818 1.00 0.00 C ATOM 540 C CYS A 38 -7.794 -4.912 2.479 1.00 0.00 C ATOM 541 O CYS A 38 -7.835 -6.094 2.138 1.00 0.00 O ATOM 542 CB CYS A 38 -7.309 -3.587 0.413 1.00 0.00 C ATOM 543 SG CYS A 38 -6.028 -2.866 -0.662 1.00 0.00 S ATOM 0 H CYS A 38 -5.275 -5.016 0.894 1.00 0.00 H new ATOM 0 HA CYS A 38 -6.773 -3.034 2.420 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -7.702 -4.486 -0.061 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -8.137 -2.883 0.496 1.00 0.00 H new ATOM 548 N GLN A 39 -8.575 -4.404 3.426 1.00 0.00 N ATOM 549 CA GLN A 39 -9.550 -5.225 4.135 1.00 0.00 C ATOM 550 C GLN A 39 -10.471 -5.944 3.155 1.00 0.00 C ATOM 551 O GLN A 39 -10.314 -5.825 1.941 1.00 0.00 O ATOM 552 CB GLN A 39 -10.375 -4.363 5.092 1.00 0.00 C ATOM 553 CG GLN A 39 -9.565 -3.780 6.239 1.00 0.00 C ATOM 554 CD GLN A 39 -9.155 -4.828 7.255 1.00 0.00 C ATOM 555 OE1 GLN A 39 -9.945 -5.214 8.118 1.00 0.00 O ATOM 556 NE2 GLN A 39 -7.916 -5.294 7.160 1.00 0.00 N ATOM 0 H GLN A 39 -8.552 -3.428 3.721 1.00 0.00 H new ATOM 0 HA GLN A 39 -9.007 -5.974 4.711 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -10.833 -3.548 4.531 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -11.187 -4.964 5.501 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -8.673 -3.297 5.840 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -10.151 -3.007 6.736 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -7.295 -4.946 6.429 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -7.585 -6.000 7.818 1.00 0.00 H new ATOM 565 N GLN A 40 -11.433 -6.688 3.692 1.00 0.00 N ATOM 566 CA GLN A 40 -12.379 -7.426 2.864 1.00 0.00 C ATOM 567 C GLN A 40 -13.223 -6.475 2.022 1.00 0.00 C ATOM 568 O GLN A 40 -13.560 -6.778 0.878 1.00 0.00 O ATOM 569 CB GLN A 40 -13.286 -8.294 3.739 1.00 0.00 C ATOM 570 CG GLN A 40 -14.136 -9.275 2.948 1.00 0.00 C ATOM 571 CD GLN A 40 -15.473 -8.690 2.538 1.00 0.00 C ATOM 572 OE1 GLN A 40 -15.549 -7.551 2.077 1.00 0.00 O ATOM 573 NE2 GLN A 40 -16.536 -9.468 2.703 1.00 0.00 N ATOM 0 H GLN A 40 -11.577 -6.795 4.696 1.00 0.00 H new ATOM 0 HA GLN A 40 -11.811 -8.069 2.192 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -12.671 -8.848 4.448 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -13.941 -7.647 4.323 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -13.591 -9.586 2.057 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -14.304 -10.170 3.547 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -16.427 -10.406 3.089 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -17.462 -9.128 2.444 1.00 0.00 H new ATOM 582 N GLU A 41 -13.561 -5.325 2.597 1.00 0.00 N ATOM 583 CA GLU A 41 -14.367 -4.331 1.898 1.00 0.00 C ATOM 584 C GLU A 41 -13.520 -3.549 0.898 1.00 0.00 C ATOM 585 O GLU A 41 -13.961 -3.264 -0.216 1.00 0.00 O ATOM 586 CB GLU A 41 -15.011 -3.369 2.900 1.00 0.00 C ATOM 587 CG GLU A 41 -15.920 -4.056 3.905 1.00 0.00 C ATOM 588 CD GLU A 41 -17.353 -4.161 3.418 1.00 0.00 C ATOM 589 OE1 GLU A 41 -17.904 -3.133 2.971 1.00 0.00 O ATOM 590 OE2 GLU A 41 -17.923 -5.270 3.485 1.00 0.00 O ATOM 0 H GLU A 41 -13.290 -5.059 3.544 1.00 0.00 H new ATOM 0 HA GLU A 41 -15.151 -4.855 1.352 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -14.225 -2.838 3.437 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -15.586 -2.621 2.354 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -15.537 -5.055 4.113 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -15.899 -3.505 4.845 1.00 0.00 H new ATOM 597 N TYR A 42 -12.303 -3.206 1.304 1.00 0.00 N ATOM 598 CA TYR A 42 -11.395 -2.455 0.445 1.00 0.00 C ATOM 599 C TYR A 42 -10.592 -3.392 -0.451 1.00 0.00 C ATOM 600 O TYR A 42 -10.494 -4.591 -0.186 1.00 0.00 O ATOM 601 CB TYR A 42 -10.447 -1.603 1.291 1.00 0.00 C ATOM 602 CG TYR A 42 -11.149 -0.530 2.092 1.00 0.00 C ATOM 603 CD1 TYR A 42 -11.610 -0.786 3.378 1.00 0.00 C ATOM 604 CD2 TYR A 42 -11.351 0.739 1.564 1.00 0.00 C ATOM 605 CE1 TYR A 42 -12.252 0.191 4.114 1.00 0.00 C ATOM 606 CE2 TYR A 42 -11.991 1.722 2.293 1.00 0.00 C ATOM 607 CZ TYR A 42 -12.440 1.444 3.567 1.00 0.00 C ATOM 608 OH TYR A 42 -13.079 2.420 4.296 1.00 0.00 O ATOM 0 H TYR A 42 -11.922 -3.436 2.222 1.00 0.00 H new ATOM 0 HA TYR A 42 -11.993 -1.801 -0.189 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -9.898 -2.253 1.973 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -9.712 -1.134 0.637 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -11.464 -1.765 3.809 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -11.002 0.961 0.566 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -12.605 -0.025 5.112 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -12.139 2.704 1.868 1.00 0.00 H new ATOM 0 HH TYR A 42 -13.129 3.243 3.767 1.00 0.00 H new ATOM 618 N PHE A 43 -10.018 -2.838 -1.514 1.00 0.00 N ATOM 619 CA PHE A 43 -9.223 -3.623 -2.451 1.00 0.00 C ATOM 620 C PHE A 43 -8.255 -2.731 -3.223 1.00 0.00 C ATOM 621 O PHE A 43 -8.299 -1.507 -3.113 1.00 0.00 O ATOM 622 CB PHE A 43 -10.136 -4.369 -3.427 1.00 0.00 C ATOM 623 CG PHE A 43 -11.295 -3.546 -3.911 1.00 0.00 C ATOM 624 CD1 PHE A 43 -12.448 -3.433 -3.150 1.00 0.00 C ATOM 625 CD2 PHE A 43 -11.232 -2.885 -5.127 1.00 0.00 C ATOM 626 CE1 PHE A 43 -13.516 -2.677 -3.594 1.00 0.00 C ATOM 627 CE2 PHE A 43 -12.298 -2.127 -5.576 1.00 0.00 C ATOM 628 CZ PHE A 43 -13.441 -2.023 -4.808 1.00 0.00 C ATOM 0 H PHE A 43 -10.089 -1.848 -1.748 1.00 0.00 H new ATOM 0 HA PHE A 43 -8.644 -4.348 -1.879 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -9.548 -4.695 -4.285 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -10.516 -5.268 -2.942 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -12.512 -3.942 -2.199 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -10.340 -2.963 -5.731 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -14.409 -2.598 -2.992 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -12.237 -1.617 -6.526 1.00 0.00 H new ATOM 0 HZ PHE A 43 -14.275 -1.431 -5.156 1.00 0.00 H new ATOM 638 N GLY A 44 -7.379 -3.356 -4.004 1.00 0.00 N ATOM 639 CA GLY A 44 -6.411 -2.605 -4.782 1.00 0.00 C ATOM 640 C GLY A 44 -5.064 -2.509 -4.095 1.00 0.00 C ATOM 641 O GLY A 44 -4.747 -3.315 -3.221 1.00 0.00 O ATOM 0 H GLY A 44 -7.322 -4.369 -4.112 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -6.286 -3.079 -5.756 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -6.795 -1.601 -4.963 1.00 0.00 H new ATOM 645 N GLU A 45 -4.268 -1.520 -4.491 1.00 0.00 N ATOM 646 CA GLU A 45 -2.946 -1.324 -3.908 1.00 0.00 C ATOM 647 C GLU A 45 -2.995 -0.291 -2.786 1.00 0.00 C ATOM 648 O GLU A 45 -2.322 -0.435 -1.766 1.00 0.00 O ATOM 649 CB GLU A 45 -1.951 -0.880 -4.983 1.00 0.00 C ATOM 650 CG GLU A 45 -2.289 0.463 -5.607 1.00 0.00 C ATOM 651 CD GLU A 45 -1.815 0.575 -7.043 1.00 0.00 C ATOM 652 OE1 GLU A 45 -2.552 0.132 -7.948 1.00 0.00 O ATOM 653 OE2 GLU A 45 -0.705 1.106 -7.261 1.00 0.00 O ATOM 0 H GLU A 45 -4.516 -0.843 -5.212 1.00 0.00 H new ATOM 0 HA GLU A 45 -2.616 -2.275 -3.489 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -0.955 -0.827 -4.544 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -1.914 -1.636 -5.767 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -3.368 0.615 -5.572 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -1.836 1.259 -5.016 1.00 0.00 H new ATOM 660 N ARG A 46 -3.795 0.752 -2.984 1.00 0.00 N ATOM 661 CA ARG A 46 -3.930 1.811 -1.991 1.00 0.00 C ATOM 662 C ARG A 46 -5.098 1.528 -1.050 1.00 0.00 C ATOM 663 O ARG A 46 -5.055 1.873 0.131 1.00 0.00 O ATOM 664 CB ARG A 46 -4.130 3.162 -2.679 1.00 0.00 C ATOM 665 CG ARG A 46 -2.832 3.827 -3.105 1.00 0.00 C ATOM 666 CD ARG A 46 -3.084 4.968 -4.079 1.00 0.00 C ATOM 667 NE ARG A 46 -1.856 5.684 -4.412 1.00 0.00 N ATOM 668 CZ ARG A 46 -1.766 6.569 -5.399 1.00 0.00 C ATOM 669 NH1 ARG A 46 -2.827 6.845 -6.145 1.00 0.00 N ATOM 670 NH2 ARG A 46 -0.613 7.181 -5.640 1.00 0.00 N ATOM 0 H ARG A 46 -4.359 0.886 -3.823 1.00 0.00 H new ATOM 0 HA ARG A 46 -3.012 1.843 -1.403 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -4.762 3.023 -3.556 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -4.665 3.829 -2.003 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -2.311 4.206 -2.226 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -2.179 3.088 -3.569 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -3.533 4.574 -4.991 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -3.803 5.663 -3.645 1.00 0.00 H new ATOM 0 HE ARG A 46 -1.022 5.495 -3.857 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -3.715 6.378 -5.962 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -2.755 7.525 -6.902 1.00 0.00 H new ATOM 0 HH21 ARG A 46 0.205 6.972 -5.067 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -0.545 7.860 -6.398 1.00 0.00 H new ATOM 684 N CYS A 47 -6.140 0.899 -1.583 1.00 0.00 N ATOM 685 CA CYS A 47 -7.321 0.570 -0.793 1.00 0.00 C ATOM 686 C CYS A 47 -8.099 1.831 -0.428 1.00 0.00 C ATOM 687 O CYS A 47 -8.486 2.023 0.724 1.00 0.00 O ATOM 688 CB CYS A 47 -6.917 -0.179 0.478 1.00 0.00 C ATOM 689 SG CYS A 47 -5.424 -1.207 0.293 1.00 0.00 S ATOM 0 H CYS A 47 -6.191 0.607 -2.559 1.00 0.00 H new ATOM 0 HA CYS A 47 -7.964 -0.071 -1.396 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -6.750 0.545 1.276 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -7.746 -0.814 0.792 1.00 0.00 H new ATOM 694 N GLY A 48 -8.325 2.688 -1.419 1.00 0.00 N ATOM 695 CA GLY A 48 -9.056 3.919 -1.182 1.00 0.00 C ATOM 696 C GLY A 48 -10.539 3.777 -1.466 1.00 0.00 C ATOM 697 O GLY A 48 -11.336 4.627 -1.071 1.00 0.00 O ATOM 0 H GLY A 48 -8.015 2.552 -2.381 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -8.916 4.228 -0.146 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -8.643 4.709 -1.809 1.00 0.00 H new ATOM 701 N GLU A 49 -10.908 2.701 -2.153 1.00 0.00 N ATOM 702 CA GLU A 49 -12.304 2.452 -2.490 1.00 0.00 C ATOM 703 C GLU A 49 -12.793 1.151 -1.862 1.00 0.00 C ATOM 704 O GLU A 49 -12.046 0.178 -1.760 1.00 0.00 O ATOM 705 CB GLU A 49 -12.483 2.396 -4.009 1.00 0.00 C ATOM 706 CG GLU A 49 -12.332 3.746 -4.690 1.00 0.00 C ATOM 707 CD GLU A 49 -12.500 3.663 -6.194 1.00 0.00 C ATOM 708 OE1 GLU A 49 -11.706 2.948 -6.841 1.00 0.00 O ATOM 709 OE2 GLU A 49 -13.425 4.313 -6.725 1.00 0.00 O ATOM 0 H GLU A 49 -10.260 1.988 -2.487 1.00 0.00 H new ATOM 0 HA GLU A 49 -12.899 3.274 -2.091 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -11.752 1.704 -4.427 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -13.470 1.993 -4.235 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -13.069 4.438 -4.284 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -11.349 4.157 -4.460 1.00 0.00 H new ATOM 716 N LYS A 50 -14.053 1.141 -1.441 1.00 0.00 N ATOM 717 CA LYS A 50 -14.644 -0.040 -0.822 1.00 0.00 C ATOM 718 C LYS A 50 -16.022 -0.330 -1.410 1.00 0.00 C ATOM 719 O LYS A 50 -16.883 0.548 -1.462 1.00 0.00 O ATOM 720 CB LYS A 50 -14.755 0.153 0.692 1.00 0.00 C ATOM 721 CG LYS A 50 -15.353 1.491 1.092 1.00 0.00 C ATOM 722 CD LYS A 50 -15.868 1.466 2.522 1.00 0.00 C ATOM 723 CE LYS A 50 -17.164 0.678 2.634 1.00 0.00 C ATOM 724 NZ LYS A 50 -17.744 0.756 4.003 1.00 0.00 N ATOM 0 H LYS A 50 -14.685 1.938 -1.517 1.00 0.00 H new ATOM 0 HA LYS A 50 -13.994 -0.890 -1.027 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -15.366 -0.648 1.108 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -13.764 0.060 1.135 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -14.600 2.273 0.989 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -16.169 1.743 0.415 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -15.114 1.023 3.174 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -16.030 2.486 2.869 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -17.885 1.061 1.912 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -16.978 -0.365 2.377 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -18.626 0.206 4.038 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -17.066 0.368 4.690 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -17.945 1.749 4.239 1.00 0.00 H new TER 738 LYS A 50