USER MOD reduce.3.24.130724 H: found=0, std=0, add=503, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 504 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 26 SER OG : rot 90:sc= 0.61 USER MOD Set 1.2: A 66 GLN : amide:sc= -0.259 K(o=0.35,f=-4.8!) USER MOD Set 2.1: A 15 SER OG : rot -10:sc= 0.0337 USER MOD Set 2.2: A 16 CYS SG : rot -59:sc= -2.39! USER MOD Set 2.3: A 19 CYS SG : rot 13:sc= 1.25 USER MOD Set 2.4: A 68 TYR OH : rot 11:sc= -0.0266 USER MOD Single : A 4 MET CE :methyl -118:sc= -1.2 (180deg=-3.66!) USER MOD Single : A 6 GLN : amide:sc= -1.25 K(o=-1.2,f=-0.018) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 MET CE :methyl -171:sc= -0.19 (180deg=-0.321) USER MOD Single : A 18 HIS : no HD1:sc= -0.0201 X(o=-0.02,f=0) USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=-0.068) USER MOD Single : A 25 SER OG : rot -78:sc= 0.966 USER MOD Single : A 28 LYS NZ :NH3+ 154:sc= 1.08 (180deg=0.00564) USER MOD Single : A 31 ASN : amide:sc=-0.00209 X(o=-0.0021,f=-0.35) USER MOD Single : A 35 GLN : amide:sc= -1.35 K(o=-1.3,f=-6.2!) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 GLN : amide:sc= 0.729 K(o=0.73,f=-4.5!) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 THR OG1 : rot 180:sc= -0.0016 USER MOD Single : A 51 SER OG : rot -37:sc= 0.184 USER MOD Single : A 52 SER OG : rot -35:sc= 0.158 USER MOD Single : A 55 THR OG1 : rot -72:sc= 1.18 USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 28 N ALA A 3 16.239 -2.904 0.411 1.00 0.00 N ATOM 29 CA ALA A 3 15.756 -3.159 1.757 1.00 0.00 C ATOM 30 C ALA A 3 14.303 -3.609 1.711 1.00 0.00 C ATOM 31 O ALA A 3 13.411 -2.814 1.420 1.00 0.00 O ATOM 32 CB ALA A 3 15.906 -1.908 2.613 1.00 0.00 C ATOM 0 HA ALA A 3 16.351 -3.955 2.205 1.00 0.00 H new ATOM 0 HB1 ALA A 3 15.541 -2.110 3.620 1.00 0.00 H new ATOM 0 HB2 ALA A 3 16.957 -1.622 2.659 1.00 0.00 H new ATOM 0 HB3 ALA A 3 15.328 -1.095 2.174 1.00 0.00 H new ATOM 38 N MET A 4 14.067 -4.889 1.973 1.00 0.00 N ATOM 39 CA MET A 4 12.720 -5.445 1.895 1.00 0.00 C ATOM 40 C MET A 4 11.942 -5.184 3.177 1.00 0.00 C ATOM 41 O MET A 4 12.039 -5.944 4.142 1.00 0.00 O ATOM 42 CB MET A 4 12.758 -6.951 1.630 1.00 0.00 C ATOM 43 CG MET A 4 13.263 -7.354 0.250 1.00 0.00 C ATOM 44 SD MET A 4 12.135 -6.905 -1.091 1.00 0.00 S ATOM 45 CE MET A 4 12.625 -5.217 -1.431 1.00 0.00 C ATOM 0 H MET A 4 14.787 -5.560 2.240 1.00 0.00 H new ATOM 0 HA MET A 4 12.218 -4.948 1.065 1.00 0.00 H new ATOM 0 HB2 MET A 4 13.392 -7.420 2.383 1.00 0.00 H new ATOM 0 HB3 MET A 4 11.754 -7.353 1.763 1.00 0.00 H new ATOM 0 HG2 MET A 4 14.230 -6.883 0.074 1.00 0.00 H new ATOM 0 HG3 MET A 4 13.426 -8.432 0.232 1.00 0.00 H new ATOM 0 HE1 MET A 4 11.786 -4.549 -1.238 1.00 0.00 H new ATOM 0 HE2 MET A 4 13.461 -4.944 -0.787 1.00 0.00 H new ATOM 0 HE3 MET A 4 12.927 -5.129 -2.475 1.00 0.00 H new ATOM 55 N GLU A 5 11.178 -4.106 3.181 1.00 0.00 N ATOM 56 CA GLU A 5 10.331 -3.762 4.310 1.00 0.00 C ATOM 57 C GLU A 5 8.891 -4.186 4.042 1.00 0.00 C ATOM 58 O GLU A 5 8.268 -3.721 3.089 1.00 0.00 O ATOM 59 CB GLU A 5 10.392 -2.256 4.575 1.00 0.00 C ATOM 60 CG GLU A 5 11.292 -1.862 5.734 1.00 0.00 C ATOM 61 CD GLU A 5 12.687 -2.446 5.640 1.00 0.00 C ATOM 62 OE1 GLU A 5 13.445 -2.048 4.736 1.00 0.00 O ATOM 63 OE2 GLU A 5 13.040 -3.289 6.498 1.00 0.00 O ATOM 0 H GLU A 5 11.127 -3.446 2.405 1.00 0.00 H new ATOM 0 HA GLU A 5 10.694 -4.292 5.191 1.00 0.00 H new ATOM 0 HB2 GLU A 5 10.740 -1.754 3.673 1.00 0.00 H new ATOM 0 HB3 GLU A 5 9.384 -1.892 4.773 1.00 0.00 H new ATOM 0 HG2 GLU A 5 11.363 -0.775 5.775 1.00 0.00 H new ATOM 0 HG3 GLU A 5 10.833 -2.187 6.668 1.00 0.00 H new ATOM 70 N GLN A 6 8.376 -5.083 4.865 1.00 0.00 N ATOM 71 CA GLN A 6 6.988 -5.501 4.754 1.00 0.00 C ATOM 72 C GLN A 6 6.115 -4.657 5.673 1.00 0.00 C ATOM 73 O GLN A 6 6.150 -4.811 6.892 1.00 0.00 O ATOM 74 CB GLN A 6 6.835 -6.987 5.085 1.00 0.00 C ATOM 75 CG GLN A 6 7.510 -7.904 4.077 1.00 0.00 C ATOM 76 CD GLN A 6 7.252 -9.377 4.346 1.00 0.00 C ATOM 77 OE1 GLN A 6 8.084 -10.231 4.042 1.00 0.00 O ATOM 78 NE2 GLN A 6 6.092 -9.689 4.900 1.00 0.00 N ATOM 0 H GLN A 6 8.896 -5.536 5.616 1.00 0.00 H new ATOM 0 HA GLN A 6 6.664 -5.352 3.724 1.00 0.00 H new ATOM 0 HB2 GLN A 6 7.253 -7.176 6.074 1.00 0.00 H new ATOM 0 HB3 GLN A 6 5.774 -7.233 5.135 1.00 0.00 H new ATOM 0 HG2 GLN A 6 7.157 -7.656 3.076 1.00 0.00 H new ATOM 0 HG3 GLN A 6 8.584 -7.721 4.091 1.00 0.00 H new ATOM 0 HE21 GLN A 6 5.427 -8.954 5.139 1.00 0.00 H new ATOM 0 HE22 GLN A 6 5.863 -10.665 5.089 1.00 0.00 H new ATOM 87 N LEU A 7 5.358 -3.750 5.081 1.00 0.00 N ATOM 88 CA LEU A 7 4.508 -2.849 5.828 1.00 0.00 C ATOM 89 C LEU A 7 3.102 -3.411 5.963 1.00 0.00 C ATOM 90 O LEU A 7 2.643 -4.180 5.117 1.00 0.00 O ATOM 91 CB LEU A 7 4.449 -1.490 5.134 1.00 0.00 C ATOM 92 CG LEU A 7 5.555 -0.497 5.506 1.00 0.00 C ATOM 93 CD1 LEU A 7 6.915 -0.994 5.043 1.00 0.00 C ATOM 94 CD2 LEU A 7 5.253 0.867 4.910 1.00 0.00 C ATOM 0 H LEU A 7 5.317 -3.620 4.070 1.00 0.00 H new ATOM 0 HA LEU A 7 4.933 -2.733 6.825 1.00 0.00 H new ATOM 0 HB2 LEU A 7 4.482 -1.653 4.057 1.00 0.00 H new ATOM 0 HB3 LEU A 7 3.486 -1.031 5.358 1.00 0.00 H new ATOM 0 HG LEU A 7 5.585 -0.408 6.592 1.00 0.00 H new ATOM 0 HD11 LEU A 7 7.681 -0.270 5.320 1.00 0.00 H new ATOM 0 HD12 LEU A 7 7.133 -1.951 5.516 1.00 0.00 H new ATOM 0 HD13 LEU A 7 6.908 -1.118 3.960 1.00 0.00 H new ATOM 0 HD21 LEU A 7 6.045 1.566 5.180 1.00 0.00 H new ATOM 0 HD22 LEU A 7 5.196 0.785 3.825 1.00 0.00 H new ATOM 0 HD23 LEU A 7 4.301 1.230 5.297 1.00 0.00 H new ATOM 106 N THR A 8 2.430 -3.015 7.031 1.00 0.00 N ATOM 107 CA THR A 8 1.059 -3.417 7.269 1.00 0.00 C ATOM 108 C THR A 8 0.244 -2.205 7.704 1.00 0.00 C ATOM 109 O THR A 8 0.356 -1.752 8.842 1.00 0.00 O ATOM 110 CB THR A 8 0.984 -4.498 8.366 1.00 0.00 C ATOM 111 OG1 THR A 8 2.055 -5.442 8.201 1.00 0.00 O ATOM 112 CG2 THR A 8 -0.353 -5.223 8.322 1.00 0.00 C ATOM 0 H THR A 8 2.820 -2.409 7.753 1.00 0.00 H new ATOM 0 HA THR A 8 0.656 -3.830 6.344 1.00 0.00 H new ATOM 0 HB THR A 8 1.080 -4.008 9.335 1.00 0.00 H new ATOM 0 HG1 THR A 8 2.001 -6.124 8.903 1.00 0.00 H new ATOM 0 HG21 THR A 8 -0.382 -5.981 9.105 1.00 0.00 H new ATOM 0 HG22 THR A 8 -1.160 -4.508 8.479 1.00 0.00 H new ATOM 0 HG23 THR A 8 -0.476 -5.701 7.350 1.00 0.00 H new ATOM 120 N LEU A 9 -0.561 -1.672 6.799 1.00 0.00 N ATOM 121 CA LEU A 9 -1.327 -0.465 7.083 1.00 0.00 C ATOM 122 C LEU A 9 -2.822 -0.744 7.086 1.00 0.00 C ATOM 123 O LEU A 9 -3.303 -1.587 6.331 1.00 0.00 O ATOM 124 CB LEU A 9 -0.984 0.646 6.077 1.00 0.00 C ATOM 125 CG LEU A 9 -0.821 0.213 4.618 1.00 0.00 C ATOM 126 CD1 LEU A 9 -2.156 0.260 3.897 1.00 0.00 C ATOM 127 CD2 LEU A 9 0.204 1.092 3.914 1.00 0.00 C ATOM 0 H LEU A 9 -0.702 -2.053 5.864 1.00 0.00 H new ATOM 0 HA LEU A 9 -1.051 -0.125 8.081 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -1.767 1.403 6.124 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -0.058 1.124 6.398 1.00 0.00 H new ATOM 0 HG LEU A 9 -0.460 -0.815 4.600 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -2.021 -0.051 2.861 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -2.859 -0.412 4.389 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -2.548 1.277 3.923 1.00 0.00 H new ATOM 0 HD21 LEU A 9 0.308 0.771 2.878 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -0.127 2.130 3.941 1.00 0.00 H new ATOM 0 HD23 LEU A 9 1.166 1.005 4.419 1.00 0.00 H new ATOM 139 N GLN A 10 -3.545 -0.052 7.957 1.00 0.00 N ATOM 140 CA GLN A 10 -4.996 -0.165 8.007 1.00 0.00 C ATOM 141 C GLN A 10 -5.616 0.739 6.956 1.00 0.00 C ATOM 142 O GLN A 10 -5.081 1.807 6.652 1.00 0.00 O ATOM 143 CB GLN A 10 -5.521 0.207 9.393 1.00 0.00 C ATOM 144 CG GLN A 10 -4.969 -0.659 10.505 1.00 0.00 C ATOM 145 CD GLN A 10 -5.381 -0.178 11.882 1.00 0.00 C ATOM 146 OE1 GLN A 10 -4.682 0.620 12.503 1.00 0.00 O ATOM 147 NE2 GLN A 10 -6.513 -0.655 12.371 1.00 0.00 N ATOM 0 H GLN A 10 -3.149 0.594 8.639 1.00 0.00 H new ATOM 0 HA GLN A 10 -5.272 -1.200 7.803 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -5.273 1.248 9.598 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -6.608 0.132 9.392 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -5.312 -1.684 10.365 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -3.881 -0.675 10.441 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -7.066 -1.316 11.825 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -6.833 -0.362 13.294 1.00 0.00 H new ATOM 156 N VAL A 11 -6.734 0.307 6.396 1.00 0.00 N ATOM 157 CA VAL A 11 -7.365 1.031 5.305 1.00 0.00 C ATOM 158 C VAL A 11 -8.736 1.552 5.706 1.00 0.00 C ATOM 159 O VAL A 11 -9.691 0.784 5.824 1.00 0.00 O ATOM 160 CB VAL A 11 -7.523 0.138 4.059 1.00 0.00 C ATOM 161 CG1 VAL A 11 -7.982 0.954 2.860 1.00 0.00 C ATOM 162 CG2 VAL A 11 -6.228 -0.590 3.753 1.00 0.00 C ATOM 0 H VAL A 11 -7.223 -0.542 6.679 1.00 0.00 H new ATOM 0 HA VAL A 11 -6.713 1.872 5.069 1.00 0.00 H new ATOM 0 HB VAL A 11 -8.290 -0.607 4.272 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -8.086 0.301 1.994 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -8.943 1.418 3.082 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -7.246 1.729 2.644 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -6.362 -1.215 2.870 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -5.437 0.137 3.567 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -5.953 -1.216 4.602 1.00 0.00 H new ATOM 172 N GLU A 12 -8.823 2.853 5.924 1.00 0.00 N ATOM 173 CA GLU A 12 -10.096 3.499 6.168 1.00 0.00 C ATOM 174 C GLU A 12 -10.614 4.102 4.868 1.00 0.00 C ATOM 175 O GLU A 12 -10.042 5.066 4.347 1.00 0.00 O ATOM 176 CB GLU A 12 -9.946 4.582 7.241 1.00 0.00 C ATOM 177 CG GLU A 12 -11.224 5.351 7.522 1.00 0.00 C ATOM 178 CD GLU A 12 -12.344 4.467 8.034 1.00 0.00 C ATOM 179 OE1 GLU A 12 -12.307 4.081 9.221 1.00 0.00 O ATOM 180 OE2 GLU A 12 -13.273 4.165 7.260 1.00 0.00 O ATOM 0 H GLU A 12 -8.021 3.483 5.936 1.00 0.00 H new ATOM 0 HA GLU A 12 -10.812 2.761 6.529 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -9.602 4.118 8.166 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -9.172 5.284 6.929 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -11.019 6.131 8.256 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -11.550 5.850 6.609 1.00 0.00 H new ATOM 187 N GLY A 13 -11.674 3.517 4.333 1.00 0.00 N ATOM 188 CA GLY A 13 -12.247 4.009 3.096 1.00 0.00 C ATOM 189 C GLY A 13 -12.606 2.899 2.127 1.00 0.00 C ATOM 190 O GLY A 13 -12.533 3.085 0.913 1.00 0.00 O ATOM 0 H GLY A 13 -12.150 2.708 4.733 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -13.141 4.590 3.322 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -11.539 4.686 2.618 1.00 0.00 H new ATOM 194 N MET A 14 -12.997 1.745 2.658 1.00 0.00 N ATOM 195 CA MET A 14 -13.408 0.617 1.826 1.00 0.00 C ATOM 196 C MET A 14 -14.857 0.784 1.391 1.00 0.00 C ATOM 197 O MET A 14 -15.778 0.436 2.130 1.00 0.00 O ATOM 198 CB MET A 14 -13.251 -0.708 2.581 1.00 0.00 C ATOM 199 CG MET A 14 -11.814 -1.189 2.712 1.00 0.00 C ATOM 200 SD MET A 14 -11.107 -1.702 1.133 1.00 0.00 S ATOM 201 CE MET A 14 -9.552 -2.405 1.676 1.00 0.00 C ATOM 0 H MET A 14 -13.038 1.565 3.661 1.00 0.00 H new ATOM 0 HA MET A 14 -12.764 0.597 0.947 1.00 0.00 H new ATOM 0 HB2 MET A 14 -13.677 -0.597 3.578 1.00 0.00 H new ATOM 0 HB3 MET A 14 -13.833 -1.475 2.070 1.00 0.00 H new ATOM 0 HG2 MET A 14 -11.205 -0.391 3.136 1.00 0.00 H new ATOM 0 HG3 MET A 14 -11.777 -2.024 3.411 1.00 0.00 H new ATOM 0 HE1 MET A 14 -8.928 -2.622 0.809 1.00 0.00 H new ATOM 0 HE2 MET A 14 -9.038 -1.695 2.324 1.00 0.00 H new ATOM 0 HE3 MET A 14 -9.742 -3.327 2.226 1.00 0.00 H new ATOM 211 N SER A 15 -15.058 1.329 0.202 1.00 0.00 N ATOM 212 CA SER A 15 -16.399 1.592 -0.291 1.00 0.00 C ATOM 213 C SER A 15 -16.935 0.417 -1.101 1.00 0.00 C ATOM 214 O SER A 15 -18.139 0.157 -1.113 1.00 0.00 O ATOM 215 CB SER A 15 -16.402 2.863 -1.139 1.00 0.00 C ATOM 216 OG SER A 15 -15.424 2.798 -2.165 1.00 0.00 O ATOM 0 H SER A 15 -14.311 1.597 -0.438 1.00 0.00 H new ATOM 0 HA SER A 15 -17.055 1.730 0.569 1.00 0.00 H new ATOM 0 HB2 SER A 15 -17.388 3.006 -1.581 1.00 0.00 H new ATOM 0 HB3 SER A 15 -16.209 3.728 -0.504 1.00 0.00 H new ATOM 0 HG SER A 15 -14.841 2.026 -2.012 1.00 0.00 H new ATOM 222 N CYS A 16 -16.041 -0.297 -1.770 1.00 0.00 N ATOM 223 CA CYS A 16 -16.440 -1.390 -2.640 1.00 0.00 C ATOM 224 C CYS A 16 -15.264 -2.314 -2.921 1.00 0.00 C ATOM 225 O CYS A 16 -14.151 -2.074 -2.454 1.00 0.00 O ATOM 226 CB CYS A 16 -16.988 -0.829 -3.952 1.00 0.00 C ATOM 227 SG CYS A 16 -15.868 0.331 -4.772 1.00 0.00 S ATOM 0 H CYS A 16 -15.034 -0.138 -1.726 1.00 0.00 H new ATOM 0 HA CYS A 16 -17.217 -1.968 -2.139 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -17.200 -1.656 -4.630 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -17.935 -0.327 -3.755 1.00 0.00 H new ATOM 0 HG CYS A 16 -15.626 1.333 -3.980 1.00 0.00 H new ATOM 233 N GLY A 17 -15.515 -3.362 -3.695 1.00 0.00 N ATOM 234 CA GLY A 17 -14.463 -4.282 -4.069 1.00 0.00 C ATOM 235 C GLY A 17 -13.469 -3.659 -5.028 1.00 0.00 C ATOM 236 O GLY A 17 -12.347 -4.146 -5.169 1.00 0.00 O ATOM 0 H GLY A 17 -16.435 -3.591 -4.072 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -13.940 -4.616 -3.173 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -14.903 -5.166 -4.529 1.00 0.00 H new ATOM 240 N HIS A 18 -13.872 -2.569 -5.680 1.00 0.00 N ATOM 241 CA HIS A 18 -12.994 -1.863 -6.613 1.00 0.00 C ATOM 242 C HIS A 18 -11.771 -1.314 -5.887 1.00 0.00 C ATOM 243 O HIS A 18 -10.702 -1.167 -6.483 1.00 0.00 O ATOM 244 CB HIS A 18 -13.730 -0.711 -7.306 1.00 0.00 C ATOM 245 CG HIS A 18 -14.749 -1.138 -8.320 1.00 0.00 C ATOM 246 ND1 HIS A 18 -15.658 -0.266 -8.875 1.00 0.00 N ATOM 247 CD2 HIS A 18 -14.993 -2.343 -8.891 1.00 0.00 C ATOM 248 CE1 HIS A 18 -16.415 -0.913 -9.742 1.00 0.00 C ATOM 249 NE2 HIS A 18 -16.032 -2.174 -9.773 1.00 0.00 N ATOM 0 H HIS A 18 -14.799 -2.156 -5.580 1.00 0.00 H new ATOM 0 HA HIS A 18 -12.676 -2.581 -7.369 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -14.225 -0.105 -6.547 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -12.996 -0.071 -7.796 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -14.468 -3.265 -8.690 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -17.214 -0.482 -10.327 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -16.440 -2.904 -10.356 1.00 0.00 H new ATOM 258 N CYS A 19 -11.938 -1.033 -4.595 1.00 0.00 N ATOM 259 CA CYS A 19 -10.859 -0.497 -3.772 1.00 0.00 C ATOM 260 C CYS A 19 -9.647 -1.422 -3.795 1.00 0.00 C ATOM 261 O CYS A 19 -8.511 -0.958 -3.782 1.00 0.00 O ATOM 262 CB CYS A 19 -11.348 -0.290 -2.337 1.00 0.00 C ATOM 263 SG CYS A 19 -12.780 0.807 -2.204 1.00 0.00 S ATOM 0 H CYS A 19 -12.817 -1.169 -4.095 1.00 0.00 H new ATOM 0 HA CYS A 19 -10.556 0.466 -4.184 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -11.603 -1.259 -1.907 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -10.532 0.119 -1.741 1.00 0.00 H new ATOM 0 HG CYS A 19 -13.292 0.997 -3.384 1.00 0.00 H new ATOM 269 N VAL A 20 -9.905 -2.730 -3.847 1.00 0.00 N ATOM 270 CA VAL A 20 -8.848 -3.733 -3.955 1.00 0.00 C ATOM 271 C VAL A 20 -7.857 -3.380 -5.065 1.00 0.00 C ATOM 272 O VAL A 20 -6.677 -3.158 -4.801 1.00 0.00 O ATOM 273 CB VAL A 20 -9.440 -5.136 -4.228 1.00 0.00 C ATOM 274 CG1 VAL A 20 -8.342 -6.159 -4.487 1.00 0.00 C ATOM 275 CG2 VAL A 20 -10.309 -5.579 -3.063 1.00 0.00 C ATOM 0 H VAL A 20 -10.847 -3.120 -3.816 1.00 0.00 H new ATOM 0 HA VAL A 20 -8.321 -3.745 -3.001 1.00 0.00 H new ATOM 0 HB VAL A 20 -10.057 -5.071 -5.124 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -8.791 -7.134 -4.675 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -7.758 -5.854 -5.356 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -7.690 -6.222 -3.616 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -10.718 -6.568 -3.270 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -9.708 -5.618 -2.155 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -11.125 -4.869 -2.928 1.00 0.00 H new ATOM 285 N ASN A 21 -8.349 -3.305 -6.298 1.00 0.00 N ATOM 286 CA ASN A 21 -7.492 -3.019 -7.445 1.00 0.00 C ATOM 287 C ASN A 21 -6.938 -1.599 -7.369 1.00 0.00 C ATOM 288 O ASN A 21 -5.780 -1.351 -7.722 1.00 0.00 O ATOM 289 CB ASN A 21 -8.270 -3.210 -8.754 1.00 0.00 C ATOM 290 CG ASN A 21 -7.430 -2.898 -9.983 1.00 0.00 C ATOM 291 OD1 ASN A 21 -7.379 -1.756 -10.441 1.00 0.00 O ATOM 292 ND2 ASN A 21 -6.777 -3.911 -10.535 1.00 0.00 N ATOM 0 H ASN A 21 -9.334 -3.438 -6.529 1.00 0.00 H new ATOM 0 HA ASN A 21 -6.655 -3.717 -7.425 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -8.627 -4.238 -8.814 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -9.150 -2.567 -8.747 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -6.208 -3.758 -11.368 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -6.843 -4.843 -10.127 1.00 0.00 H new ATOM 299 N ALA A 22 -7.765 -0.677 -6.889 1.00 0.00 N ATOM 300 CA ALA A 22 -7.388 0.728 -6.800 1.00 0.00 C ATOM 301 C ALA A 22 -6.178 0.934 -5.894 1.00 0.00 C ATOM 302 O ALA A 22 -5.150 1.451 -6.331 1.00 0.00 O ATOM 303 CB ALA A 22 -8.562 1.560 -6.312 1.00 0.00 C ATOM 0 H ALA A 22 -8.707 -0.880 -6.554 1.00 0.00 H new ATOM 0 HA ALA A 22 -7.109 1.058 -7.801 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -8.265 2.607 -6.251 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -9.394 1.459 -7.009 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -8.870 1.212 -5.326 1.00 0.00 H new ATOM 309 N ILE A 23 -6.286 0.516 -4.638 1.00 0.00 N ATOM 310 CA ILE A 23 -5.204 0.725 -3.685 1.00 0.00 C ATOM 311 C ILE A 23 -4.001 -0.154 -4.020 1.00 0.00 C ATOM 312 O ILE A 23 -2.854 0.263 -3.841 1.00 0.00 O ATOM 313 CB ILE A 23 -5.654 0.483 -2.222 1.00 0.00 C ATOM 314 CG1 ILE A 23 -4.535 0.876 -1.255 1.00 0.00 C ATOM 315 CG2 ILE A 23 -6.060 -0.970 -2.002 1.00 0.00 C ATOM 316 CD1 ILE A 23 -4.946 0.831 0.200 1.00 0.00 C ATOM 0 H ILE A 23 -7.102 0.036 -4.259 1.00 0.00 H new ATOM 0 HA ILE A 23 -4.911 1.771 -3.769 1.00 0.00 H new ATOM 0 HB ILE A 23 -6.527 1.107 -2.028 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -3.686 0.209 -1.405 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -4.195 1.883 -1.497 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -6.371 -1.108 -0.966 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -6.887 -1.221 -2.666 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -5.213 -1.621 -2.217 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -4.102 1.122 0.826 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -5.775 1.520 0.365 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -5.258 -0.181 0.459 1.00 0.00 H new ATOM 328 N GLU A 24 -4.265 -1.354 -4.534 1.00 0.00 N ATOM 329 CA GLU A 24 -3.198 -2.273 -4.906 1.00 0.00 C ATOM 330 C GLU A 24 -2.261 -1.610 -5.908 1.00 0.00 C ATOM 331 O GLU A 24 -1.047 -1.594 -5.708 1.00 0.00 O ATOM 332 CB GLU A 24 -3.787 -3.578 -5.464 1.00 0.00 C ATOM 333 CG GLU A 24 -2.762 -4.660 -5.785 1.00 0.00 C ATOM 334 CD GLU A 24 -2.171 -4.526 -7.175 1.00 0.00 C ATOM 335 OE1 GLU A 24 -2.944 -4.546 -8.157 1.00 0.00 O ATOM 336 OE2 GLU A 24 -0.937 -4.399 -7.293 1.00 0.00 O ATOM 0 H GLU A 24 -5.206 -1.709 -4.701 1.00 0.00 H new ATOM 0 HA GLU A 24 -2.617 -2.524 -4.019 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -4.499 -3.976 -4.741 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -4.347 -3.348 -6.370 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -1.958 -4.620 -5.050 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -3.233 -5.638 -5.690 1.00 0.00 H new ATOM 343 N SER A 25 -2.823 -1.026 -6.960 1.00 0.00 N ATOM 344 CA SER A 25 -2.009 -0.357 -7.959 1.00 0.00 C ATOM 345 C SER A 25 -1.444 0.953 -7.437 1.00 0.00 C ATOM 346 O SER A 25 -0.367 1.367 -7.848 1.00 0.00 O ATOM 347 CB SER A 25 -2.781 -0.098 -9.242 1.00 0.00 C ATOM 348 OG SER A 25 -4.057 0.471 -8.974 1.00 0.00 O ATOM 0 H SER A 25 -3.827 -1.003 -7.139 1.00 0.00 H new ATOM 0 HA SER A 25 -1.184 -1.034 -8.181 1.00 0.00 H new ATOM 0 HB2 SER A 25 -2.209 0.573 -9.883 1.00 0.00 H new ATOM 0 HB3 SER A 25 -2.905 -1.033 -9.789 1.00 0.00 H new ATOM 0 HG SER A 25 -4.671 -0.231 -8.673 1.00 0.00 H new ATOM 354 N SER A 26 -2.171 1.610 -6.542 1.00 0.00 N ATOM 355 CA SER A 26 -1.685 2.845 -5.946 1.00 0.00 C ATOM 356 C SER A 26 -0.332 2.610 -5.288 1.00 0.00 C ATOM 357 O SER A 26 0.532 3.480 -5.302 1.00 0.00 O ATOM 358 CB SER A 26 -2.694 3.384 -4.934 1.00 0.00 C ATOM 359 OG SER A 26 -3.929 3.674 -5.564 1.00 0.00 O ATOM 0 H SER A 26 -3.090 1.311 -6.216 1.00 0.00 H new ATOM 0 HA SER A 26 -1.563 3.591 -6.732 1.00 0.00 H new ATOM 0 HB2 SER A 26 -2.848 2.652 -4.141 1.00 0.00 H new ATOM 0 HB3 SER A 26 -2.299 4.285 -4.464 1.00 0.00 H new ATOM 0 HG SER A 26 -4.504 2.881 -5.538 1.00 0.00 H new ATOM 365 N VAL A 27 -0.162 1.430 -4.711 1.00 0.00 N ATOM 366 CA VAL A 27 1.126 1.023 -4.176 1.00 0.00 C ATOM 367 C VAL A 27 2.012 0.430 -5.275 1.00 0.00 C ATOM 368 O VAL A 27 3.187 0.753 -5.376 1.00 0.00 O ATOM 369 CB VAL A 27 0.965 -0.019 -3.051 1.00 0.00 C ATOM 370 CG1 VAL A 27 2.289 -0.258 -2.348 1.00 0.00 C ATOM 371 CG2 VAL A 27 -0.097 0.413 -2.057 1.00 0.00 C ATOM 0 H VAL A 27 -0.902 0.737 -4.602 1.00 0.00 H new ATOM 0 HA VAL A 27 1.597 1.918 -3.769 1.00 0.00 H new ATOM 0 HB VAL A 27 0.642 -0.956 -3.504 1.00 0.00 H new ATOM 0 HG11 VAL A 27 2.153 -0.996 -1.558 1.00 0.00 H new ATOM 0 HG12 VAL A 27 3.021 -0.626 -3.067 1.00 0.00 H new ATOM 0 HG13 VAL A 27 2.644 0.677 -1.914 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -0.190 -0.340 -1.274 1.00 0.00 H new ATOM 0 HG22 VAL A 27 0.188 1.366 -1.612 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -1.052 0.523 -2.570 1.00 0.00 H new ATOM 381 N LYS A 28 1.431 -0.434 -6.101 1.00 0.00 N ATOM 382 CA LYS A 28 2.184 -1.183 -7.113 1.00 0.00 C ATOM 383 C LYS A 28 2.827 -0.274 -8.167 1.00 0.00 C ATOM 384 O LYS A 28 3.925 -0.558 -8.647 1.00 0.00 O ATOM 385 CB LYS A 28 1.265 -2.195 -7.795 1.00 0.00 C ATOM 386 CG LYS A 28 1.950 -3.046 -8.851 1.00 0.00 C ATOM 387 CD LYS A 28 2.979 -3.993 -8.254 1.00 0.00 C ATOM 388 CE LYS A 28 2.335 -5.043 -7.363 1.00 0.00 C ATOM 389 NZ LYS A 28 1.203 -5.729 -8.043 1.00 0.00 N ATOM 0 H LYS A 28 0.431 -0.637 -6.092 1.00 0.00 H new ATOM 0 HA LYS A 28 2.994 -1.697 -6.596 1.00 0.00 H new ATOM 0 HB2 LYS A 28 0.839 -2.851 -7.036 1.00 0.00 H new ATOM 0 HB3 LYS A 28 0.435 -1.661 -8.257 1.00 0.00 H new ATOM 0 HG2 LYS A 28 1.200 -3.623 -9.392 1.00 0.00 H new ATOM 0 HG3 LYS A 28 2.437 -2.396 -9.578 1.00 0.00 H new ATOM 0 HD2 LYS A 28 3.528 -4.485 -9.057 1.00 0.00 H new ATOM 0 HD3 LYS A 28 3.705 -3.422 -7.675 1.00 0.00 H new ATOM 0 HE2 LYS A 28 3.083 -5.780 -7.071 1.00 0.00 H new ATOM 0 HE3 LYS A 28 1.977 -4.572 -6.447 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 1.077 -6.678 -7.636 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 0.332 -5.177 -7.910 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 1.408 -5.812 -9.059 1.00 0.00 H new ATOM 403 N GLU A 29 2.140 0.802 -8.537 1.00 0.00 N ATOM 404 CA GLU A 29 2.670 1.744 -9.521 1.00 0.00 C ATOM 405 C GLU A 29 3.895 2.461 -8.977 1.00 0.00 C ATOM 406 O GLU A 29 4.695 3.020 -9.731 1.00 0.00 O ATOM 407 CB GLU A 29 1.609 2.759 -9.925 1.00 0.00 C ATOM 408 CG GLU A 29 0.638 2.206 -10.946 1.00 0.00 C ATOM 409 CD GLU A 29 1.280 1.984 -12.300 1.00 0.00 C ATOM 410 OE1 GLU A 29 1.848 0.893 -12.521 1.00 0.00 O ATOM 411 OE2 GLU A 29 1.213 2.892 -13.154 1.00 0.00 O ATOM 0 H GLU A 29 1.218 1.044 -8.173 1.00 0.00 H new ATOM 0 HA GLU A 29 2.962 1.175 -10.404 1.00 0.00 H new ATOM 0 HB2 GLU A 29 1.059 3.077 -9.039 1.00 0.00 H new ATOM 0 HB3 GLU A 29 2.095 3.645 -10.333 1.00 0.00 H new ATOM 0 HG2 GLU A 29 0.232 1.262 -10.582 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -0.201 2.894 -11.054 1.00 0.00 H new ATOM 418 N LEU A 30 4.020 2.447 -7.662 1.00 0.00 N ATOM 419 CA LEU A 30 5.180 3.033 -6.990 1.00 0.00 C ATOM 420 C LEU A 30 6.442 2.211 -7.252 1.00 0.00 C ATOM 421 O LEU A 30 6.491 1.011 -6.971 1.00 0.00 O ATOM 422 CB LEU A 30 4.940 3.152 -5.479 1.00 0.00 C ATOM 423 CG LEU A 30 4.377 4.494 -4.995 1.00 0.00 C ATOM 424 CD1 LEU A 30 5.432 5.578 -5.097 1.00 0.00 C ATOM 425 CD2 LEU A 30 3.148 4.889 -5.791 1.00 0.00 C ATOM 0 H LEU A 30 3.333 2.036 -7.031 1.00 0.00 H new ATOM 0 HA LEU A 30 5.324 4.032 -7.401 1.00 0.00 H new ATOM 0 HB2 LEU A 30 4.254 2.361 -5.176 1.00 0.00 H new ATOM 0 HB3 LEU A 30 5.884 2.969 -4.965 1.00 0.00 H new ATOM 0 HG LEU A 30 4.086 4.378 -3.951 1.00 0.00 H new ATOM 0 HD11 LEU A 30 5.016 6.524 -4.750 1.00 0.00 H new ATOM 0 HD12 LEU A 30 6.290 5.310 -4.480 1.00 0.00 H new ATOM 0 HD13 LEU A 30 5.749 5.680 -6.135 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.770 5.844 -5.427 1.00 0.00 H new ATOM 0 HD22 LEU A 30 3.411 4.981 -6.845 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.378 4.126 -5.675 1.00 0.00 H new ATOM 437 N ASN A 31 7.457 2.871 -7.794 1.00 0.00 N ATOM 438 CA ASN A 31 8.729 2.227 -8.110 1.00 0.00 C ATOM 439 C ASN A 31 9.442 1.761 -6.843 1.00 0.00 C ATOM 440 O ASN A 31 9.846 2.570 -6.008 1.00 0.00 O ATOM 441 CB ASN A 31 9.624 3.195 -8.889 1.00 0.00 C ATOM 442 CG ASN A 31 11.002 2.629 -9.181 1.00 0.00 C ATOM 443 OD1 ASN A 31 11.175 1.420 -9.344 1.00 0.00 O ATOM 444 ND2 ASN A 31 11.991 3.504 -9.252 1.00 0.00 N ATOM 0 H ASN A 31 7.424 3.864 -8.027 1.00 0.00 H new ATOM 0 HA ASN A 31 8.523 1.350 -8.724 1.00 0.00 H new ATOM 0 HB2 ASN A 31 9.137 3.453 -9.829 1.00 0.00 H new ATOM 0 HB3 ASN A 31 9.730 4.119 -8.321 1.00 0.00 H new ATOM 0 HD21 ASN A 31 12.940 3.186 -9.448 1.00 0.00 H new ATOM 0 HD22 ASN A 31 11.805 4.497 -9.111 1.00 0.00 H new ATOM 451 N GLY A 32 9.587 0.449 -6.703 1.00 0.00 N ATOM 452 CA GLY A 32 10.270 -0.107 -5.555 1.00 0.00 C ATOM 453 C GLY A 32 9.410 -1.101 -4.805 1.00 0.00 C ATOM 454 O GLY A 32 9.887 -1.796 -3.909 1.00 0.00 O ATOM 0 H GLY A 32 9.241 -0.242 -7.369 1.00 0.00 H new ATOM 0 HA2 GLY A 32 11.187 -0.597 -5.882 1.00 0.00 H new ATOM 0 HA3 GLY A 32 10.562 0.699 -4.882 1.00 0.00 H new ATOM 458 N VAL A 33 8.140 -1.174 -5.170 1.00 0.00 N ATOM 459 CA VAL A 33 7.211 -2.079 -4.517 1.00 0.00 C ATOM 460 C VAL A 33 7.243 -3.463 -5.159 1.00 0.00 C ATOM 461 O VAL A 33 7.218 -3.594 -6.385 1.00 0.00 O ATOM 462 CB VAL A 33 5.777 -1.517 -4.553 1.00 0.00 C ATOM 463 CG1 VAL A 33 4.782 -2.521 -3.996 1.00 0.00 C ATOM 464 CG2 VAL A 33 5.714 -0.213 -3.776 1.00 0.00 C ATOM 0 H VAL A 33 7.729 -0.615 -5.918 1.00 0.00 H new ATOM 0 HA VAL A 33 7.525 -2.173 -3.477 1.00 0.00 H new ATOM 0 HB VAL A 33 5.507 -1.324 -5.591 1.00 0.00 H new ATOM 0 HG11 VAL A 33 3.778 -2.098 -4.034 1.00 0.00 H new ATOM 0 HG12 VAL A 33 4.814 -3.433 -4.592 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.039 -2.753 -2.963 1.00 0.00 H new ATOM 0 HG21 VAL A 33 4.697 0.179 -3.805 1.00 0.00 H new ATOM 0 HG22 VAL A 33 6.004 -0.392 -2.741 1.00 0.00 H new ATOM 0 HG23 VAL A 33 6.395 0.511 -4.224 1.00 0.00 H new ATOM 474 N GLU A 34 7.305 -4.486 -4.317 1.00 0.00 N ATOM 475 CA GLU A 34 7.347 -5.868 -4.774 1.00 0.00 C ATOM 476 C GLU A 34 5.940 -6.442 -4.911 1.00 0.00 C ATOM 477 O GLU A 34 5.478 -6.725 -6.014 1.00 0.00 O ATOM 478 CB GLU A 34 8.153 -6.718 -3.791 1.00 0.00 C ATOM 479 CG GLU A 34 9.623 -6.349 -3.726 1.00 0.00 C ATOM 480 CD GLU A 34 10.352 -6.690 -5.006 1.00 0.00 C ATOM 481 OE1 GLU A 34 10.692 -7.875 -5.196 1.00 0.00 O ATOM 482 OE2 GLU A 34 10.572 -5.785 -5.835 1.00 0.00 O ATOM 0 H GLU A 34 7.327 -4.382 -3.303 1.00 0.00 H new ATOM 0 HA GLU A 34 7.826 -5.887 -5.753 1.00 0.00 H new ATOM 0 HB2 GLU A 34 7.718 -6.617 -2.797 1.00 0.00 H new ATOM 0 HB3 GLU A 34 8.063 -7.767 -4.073 1.00 0.00 H new ATOM 0 HG2 GLU A 34 9.720 -5.282 -3.527 1.00 0.00 H new ATOM 0 HG3 GLU A 34 10.091 -6.872 -2.892 1.00 0.00 H new ATOM 489 N GLN A 35 5.263 -6.607 -3.783 1.00 0.00 N ATOM 490 CA GLN A 35 3.925 -7.180 -3.769 1.00 0.00 C ATOM 491 C GLN A 35 3.001 -6.358 -2.891 1.00 0.00 C ATOM 492 O GLN A 35 3.426 -5.808 -1.875 1.00 0.00 O ATOM 493 CB GLN A 35 3.962 -8.625 -3.266 1.00 0.00 C ATOM 494 CG GLN A 35 4.714 -9.574 -4.182 1.00 0.00 C ATOM 495 CD GLN A 35 4.012 -9.806 -5.509 1.00 0.00 C ATOM 496 OE1 GLN A 35 3.287 -8.945 -6.012 1.00 0.00 O ATOM 497 NE2 GLN A 35 4.227 -10.973 -6.089 1.00 0.00 N ATOM 0 H GLN A 35 5.620 -6.351 -2.863 1.00 0.00 H new ATOM 0 HA GLN A 35 3.545 -7.170 -4.791 1.00 0.00 H new ATOM 0 HB2 GLN A 35 4.425 -8.645 -2.279 1.00 0.00 H new ATOM 0 HB3 GLN A 35 2.940 -8.984 -3.146 1.00 0.00 H new ATOM 0 HG2 GLN A 35 5.710 -9.174 -4.370 1.00 0.00 H new ATOM 0 HG3 GLN A 35 4.845 -10.530 -3.675 1.00 0.00 H new ATOM 0 HE21 GLN A 35 4.834 -11.661 -5.642 1.00 0.00 H new ATOM 0 HE22 GLN A 35 3.787 -11.187 -6.984 1.00 0.00 H new ATOM 506 N VAL A 36 1.737 -6.284 -3.286 1.00 0.00 N ATOM 507 CA VAL A 36 0.744 -5.519 -2.549 1.00 0.00 C ATOM 508 C VAL A 36 -0.454 -6.399 -2.242 1.00 0.00 C ATOM 509 O VAL A 36 -1.295 -6.641 -3.108 1.00 0.00 O ATOM 510 CB VAL A 36 0.252 -4.287 -3.340 1.00 0.00 C ATOM 511 CG1 VAL A 36 -0.613 -3.402 -2.459 1.00 0.00 C ATOM 512 CG2 VAL A 36 1.417 -3.504 -3.918 1.00 0.00 C ATOM 0 H VAL A 36 1.375 -6.748 -4.119 1.00 0.00 H new ATOM 0 HA VAL A 36 1.221 -5.173 -1.632 1.00 0.00 H new ATOM 0 HB VAL A 36 -0.354 -4.640 -4.174 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -0.951 -2.538 -3.031 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -1.477 -3.968 -2.111 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -0.032 -3.063 -1.601 1.00 0.00 H new ATOM 0 HG21 VAL A 36 1.039 -2.643 -4.469 1.00 0.00 H new ATOM 0 HG22 VAL A 36 2.063 -3.162 -3.109 1.00 0.00 H new ATOM 0 HG23 VAL A 36 1.987 -4.144 -4.591 1.00 0.00 H new ATOM 522 N LYS A 37 -0.524 -6.904 -1.028 1.00 0.00 N ATOM 523 CA LYS A 37 -1.631 -7.752 -0.641 1.00 0.00 C ATOM 524 C LYS A 37 -2.668 -6.941 0.120 1.00 0.00 C ATOM 525 O LYS A 37 -2.546 -6.740 1.329 1.00 0.00 O ATOM 526 CB LYS A 37 -1.147 -8.922 0.214 1.00 0.00 C ATOM 527 CG LYS A 37 -0.047 -9.744 -0.440 1.00 0.00 C ATOM 528 CD LYS A 37 0.313 -10.963 0.395 1.00 0.00 C ATOM 529 CE LYS A 37 0.830 -10.575 1.773 1.00 0.00 C ATOM 530 NZ LYS A 37 1.093 -11.766 2.621 1.00 0.00 N ATOM 0 H LYS A 37 0.168 -6.743 -0.296 1.00 0.00 H new ATOM 0 HA LYS A 37 -2.087 -8.155 -1.545 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -0.783 -8.538 1.167 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -1.993 -9.573 0.435 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -0.371 -10.064 -1.430 1.00 0.00 H new ATOM 0 HG3 LYS A 37 0.838 -9.123 -0.579 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -0.564 -11.601 0.503 1.00 0.00 H new ATOM 0 HD3 LYS A 37 1.071 -11.548 -0.125 1.00 0.00 H new ATOM 0 HE2 LYS A 37 1.747 -9.995 1.667 1.00 0.00 H new ATOM 0 HE3 LYS A 37 0.101 -9.932 2.266 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 1.444 -11.459 3.551 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 0.213 -12.306 2.744 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 1.807 -12.367 2.163 1.00 0.00 H new ATOM 544 N VAL A 38 -3.663 -6.446 -0.600 1.00 0.00 N ATOM 545 CA VAL A 38 -4.752 -5.712 0.019 1.00 0.00 C ATOM 546 C VAL A 38 -5.774 -6.677 0.612 1.00 0.00 C ATOM 547 O VAL A 38 -6.354 -7.511 -0.090 1.00 0.00 O ATOM 548 CB VAL A 38 -5.434 -4.749 -0.981 1.00 0.00 C ATOM 549 CG1 VAL A 38 -5.826 -5.474 -2.254 1.00 0.00 C ATOM 550 CG2 VAL A 38 -6.652 -4.089 -0.348 1.00 0.00 C ATOM 0 H VAL A 38 -3.737 -6.540 -1.613 1.00 0.00 H new ATOM 0 HA VAL A 38 -4.329 -5.107 0.821 1.00 0.00 H new ATOM 0 HB VAL A 38 -4.715 -3.972 -1.240 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -6.303 -4.774 -2.939 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -4.936 -5.892 -2.724 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -6.521 -6.279 -2.015 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -7.117 -3.416 -1.068 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -7.369 -4.855 -0.053 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -6.343 -3.523 0.531 1.00 0.00 H new ATOM 560 N GLN A 39 -5.971 -6.572 1.911 1.00 0.00 N ATOM 561 CA GLN A 39 -6.898 -7.431 2.618 1.00 0.00 C ATOM 562 C GLN A 39 -8.250 -6.740 2.733 1.00 0.00 C ATOM 563 O GLN A 39 -8.459 -5.909 3.620 1.00 0.00 O ATOM 564 CB GLN A 39 -6.356 -7.759 4.012 1.00 0.00 C ATOM 565 CG GLN A 39 -4.939 -8.315 4.013 1.00 0.00 C ATOM 566 CD GLN A 39 -4.854 -9.745 3.514 1.00 0.00 C ATOM 567 OE1 GLN A 39 -5.658 -10.189 2.697 1.00 0.00 O ATOM 568 NE2 GLN A 39 -3.868 -10.476 4.001 1.00 0.00 N ATOM 0 H GLN A 39 -5.495 -5.892 2.504 1.00 0.00 H new ATOM 0 HA GLN A 39 -7.017 -8.361 2.062 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -6.381 -6.856 4.621 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -7.019 -8.482 4.487 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -4.308 -7.682 3.389 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -4.538 -8.267 5.025 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -3.220 -10.073 4.678 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -3.754 -11.444 3.700 1.00 0.00 H new ATOM 577 N LEU A 40 -9.151 -7.069 1.818 1.00 0.00 N ATOM 578 CA LEU A 40 -10.478 -6.465 1.786 1.00 0.00 C ATOM 579 C LEU A 40 -11.203 -6.729 3.105 1.00 0.00 C ATOM 580 O LEU A 40 -11.727 -5.811 3.735 1.00 0.00 O ATOM 581 CB LEU A 40 -11.288 -7.042 0.616 1.00 0.00 C ATOM 582 CG LEU A 40 -12.281 -6.079 -0.050 1.00 0.00 C ATOM 583 CD1 LEU A 40 -13.042 -6.790 -1.158 1.00 0.00 C ATOM 584 CD2 LEU A 40 -13.250 -5.489 0.965 1.00 0.00 C ATOM 0 H LEU A 40 -8.986 -7.756 1.082 1.00 0.00 H new ATOM 0 HA LEU A 40 -10.375 -5.389 1.648 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -10.591 -7.397 -0.143 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -11.839 -7.911 0.974 1.00 0.00 H new ATOM 0 HG LEU A 40 -11.711 -5.257 -0.482 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -13.743 -6.096 -1.622 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -12.339 -7.151 -1.908 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -13.591 -7.634 -0.739 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -13.939 -4.812 0.460 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -13.814 -6.292 1.440 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -12.692 -4.940 1.724 1.00 0.00 H new ATOM 596 N ALA A 41 -11.191 -7.982 3.531 1.00 0.00 N ATOM 597 CA ALA A 41 -11.935 -8.400 4.710 1.00 0.00 C ATOM 598 C ALA A 41 -11.258 -7.945 5.999 1.00 0.00 C ATOM 599 O ALA A 41 -11.928 -7.630 6.980 1.00 0.00 O ATOM 600 CB ALA A 41 -12.101 -9.909 4.709 1.00 0.00 C ATOM 0 H ALA A 41 -10.671 -8.732 3.075 1.00 0.00 H new ATOM 0 HA ALA A 41 -12.916 -7.926 4.670 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -12.659 -10.214 5.594 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -12.644 -10.215 3.815 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -11.119 -10.383 4.717 1.00 0.00 H new ATOM 606 N GLU A 42 -9.932 -7.908 5.990 1.00 0.00 N ATOM 607 CA GLU A 42 -9.172 -7.570 7.179 1.00 0.00 C ATOM 608 C GLU A 42 -9.089 -6.059 7.385 1.00 0.00 C ATOM 609 O GLU A 42 -8.850 -5.590 8.498 1.00 0.00 O ATOM 610 CB GLU A 42 -7.772 -8.170 7.076 1.00 0.00 C ATOM 611 CG GLU A 42 -7.760 -9.690 7.082 1.00 0.00 C ATOM 612 CD GLU A 42 -8.325 -10.272 8.361 1.00 0.00 C ATOM 613 OE1 GLU A 42 -7.591 -10.324 9.369 1.00 0.00 O ATOM 614 OE2 GLU A 42 -9.503 -10.675 8.367 1.00 0.00 O ATOM 0 H GLU A 42 -9.362 -8.109 5.168 1.00 0.00 H new ATOM 0 HA GLU A 42 -9.687 -7.988 8.044 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -7.300 -7.815 6.160 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -7.168 -7.807 7.907 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -8.338 -10.058 6.234 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -6.737 -10.042 6.948 1.00 0.00 H new ATOM 621 N GLY A 43 -9.294 -5.297 6.316 1.00 0.00 N ATOM 622 CA GLY A 43 -9.243 -3.851 6.423 1.00 0.00 C ATOM 623 C GLY A 43 -7.824 -3.335 6.493 1.00 0.00 C ATOM 624 O GLY A 43 -7.573 -2.245 7.006 1.00 0.00 O ATOM 0 H GLY A 43 -9.494 -5.653 5.381 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -9.748 -3.407 5.565 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -9.788 -3.534 7.313 1.00 0.00 H new ATOM 628 N THR A 44 -6.893 -4.124 5.979 1.00 0.00 N ATOM 629 CA THR A 44 -5.484 -3.772 6.009 1.00 0.00 C ATOM 630 C THR A 44 -4.813 -4.093 4.678 1.00 0.00 C ATOM 631 O THR A 44 -5.402 -4.747 3.819 1.00 0.00 O ATOM 632 CB THR A 44 -4.752 -4.523 7.139 1.00 0.00 C ATOM 633 OG1 THR A 44 -5.154 -5.900 7.148 1.00 0.00 O ATOM 634 CG2 THR A 44 -5.037 -3.892 8.492 1.00 0.00 C ATOM 0 H THR A 44 -7.092 -5.019 5.533 1.00 0.00 H new ATOM 0 HA THR A 44 -5.421 -2.699 6.192 1.00 0.00 H new ATOM 0 HB THR A 44 -3.680 -4.457 6.953 1.00 0.00 H new ATOM 0 HG1 THR A 44 -4.685 -6.373 7.867 1.00 0.00 H new ATOM 0 HG21 THR A 44 -4.507 -4.443 9.269 1.00 0.00 H new ATOM 0 HG22 THR A 44 -4.700 -2.855 8.488 1.00 0.00 H new ATOM 0 HG23 THR A 44 -6.108 -3.924 8.690 1.00 0.00 H new ATOM 642 N VAL A 45 -3.595 -3.608 4.503 1.00 0.00 N ATOM 643 CA VAL A 45 -2.808 -3.912 3.317 1.00 0.00 C ATOM 644 C VAL A 45 -1.387 -4.291 3.715 1.00 0.00 C ATOM 645 O VAL A 45 -0.730 -3.567 4.467 1.00 0.00 O ATOM 646 CB VAL A 45 -2.769 -2.721 2.334 1.00 0.00 C ATOM 647 CG1 VAL A 45 -1.861 -3.023 1.153 1.00 0.00 C ATOM 648 CG2 VAL A 45 -4.162 -2.390 1.835 1.00 0.00 C ATOM 0 H VAL A 45 -3.126 -2.997 5.172 1.00 0.00 H new ATOM 0 HA VAL A 45 -3.287 -4.751 2.812 1.00 0.00 H new ATOM 0 HB VAL A 45 -2.372 -1.860 2.872 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -1.850 -2.170 0.475 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -0.850 -3.215 1.511 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -2.231 -3.901 0.625 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -4.111 -1.548 1.144 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -4.580 -3.256 1.322 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -4.798 -2.127 2.680 1.00 0.00 H new ATOM 658 N GLU A 46 -0.932 -5.434 3.224 1.00 0.00 N ATOM 659 CA GLU A 46 0.410 -5.921 3.505 1.00 0.00 C ATOM 660 C GLU A 46 1.278 -5.799 2.258 1.00 0.00 C ATOM 661 O GLU A 46 1.018 -6.448 1.243 1.00 0.00 O ATOM 662 CB GLU A 46 0.346 -7.373 3.979 1.00 0.00 C ATOM 663 CG GLU A 46 -0.516 -7.555 5.216 1.00 0.00 C ATOM 664 CD GLU A 46 -0.666 -9.003 5.622 1.00 0.00 C ATOM 665 OE1 GLU A 46 0.313 -9.588 6.126 1.00 0.00 O ATOM 666 OE2 GLU A 46 -1.763 -9.568 5.435 1.00 0.00 O ATOM 0 H GLU A 46 -1.480 -6.048 2.622 1.00 0.00 H new ATOM 0 HA GLU A 46 0.855 -5.317 4.296 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -0.046 -7.995 3.175 1.00 0.00 H new ATOM 0 HB3 GLU A 46 1.355 -7.725 4.191 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -0.079 -6.995 6.043 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -1.503 -7.131 5.030 1.00 0.00 H new ATOM 673 N VAL A 47 2.298 -4.955 2.331 1.00 0.00 N ATOM 674 CA VAL A 47 3.114 -4.646 1.162 1.00 0.00 C ATOM 675 C VAL A 47 4.599 -4.842 1.442 1.00 0.00 C ATOM 676 O VAL A 47 5.116 -4.375 2.456 1.00 0.00 O ATOM 677 CB VAL A 47 2.902 -3.189 0.696 1.00 0.00 C ATOM 678 CG1 VAL A 47 3.707 -2.901 -0.559 1.00 0.00 C ATOM 679 CG2 VAL A 47 1.431 -2.902 0.461 1.00 0.00 C ATOM 0 H VAL A 47 2.581 -4.473 3.184 1.00 0.00 H new ATOM 0 HA VAL A 47 2.796 -5.336 0.380 1.00 0.00 H new ATOM 0 HB VAL A 47 3.255 -2.530 1.489 1.00 0.00 H new ATOM 0 HG11 VAL A 47 3.542 -1.869 -0.868 1.00 0.00 H new ATOM 0 HG12 VAL A 47 4.767 -3.053 -0.354 1.00 0.00 H new ATOM 0 HG13 VAL A 47 3.391 -3.574 -1.356 1.00 0.00 H new ATOM 0 HG21 VAL A 47 1.310 -1.869 0.134 1.00 0.00 H new ATOM 0 HG22 VAL A 47 1.047 -3.574 -0.307 1.00 0.00 H new ATOM 0 HG23 VAL A 47 0.878 -3.056 1.387 1.00 0.00 H new ATOM 689 N THR A 48 5.279 -5.526 0.535 1.00 0.00 N ATOM 690 CA THR A 48 6.725 -5.637 0.595 1.00 0.00 C ATOM 691 C THR A 48 7.347 -4.565 -0.292 1.00 0.00 C ATOM 692 O THR A 48 7.188 -4.597 -1.514 1.00 0.00 O ATOM 693 CB THR A 48 7.204 -7.023 0.126 1.00 0.00 C ATOM 694 OG1 THR A 48 6.351 -8.037 0.671 1.00 0.00 O ATOM 695 CG2 THR A 48 8.641 -7.279 0.564 1.00 0.00 C ATOM 0 H THR A 48 4.850 -6.013 -0.252 1.00 0.00 H new ATOM 0 HA THR A 48 7.034 -5.503 1.631 1.00 0.00 H new ATOM 0 HB THR A 48 7.163 -7.050 -0.963 1.00 0.00 H new ATOM 0 HG1 THR A 48 6.657 -8.918 0.370 1.00 0.00 H new ATOM 0 HG21 THR A 48 8.956 -8.264 0.221 1.00 0.00 H new ATOM 0 HG22 THR A 48 9.293 -6.519 0.134 1.00 0.00 H new ATOM 0 HG23 THR A 48 8.703 -7.237 1.651 1.00 0.00 H new ATOM 703 N ILE A 49 8.024 -3.604 0.314 1.00 0.00 N ATOM 704 CA ILE A 49 8.622 -2.512 -0.437 1.00 0.00 C ATOM 705 C ILE A 49 10.131 -2.541 -0.324 1.00 0.00 C ATOM 706 O ILE A 49 10.684 -3.126 0.607 1.00 0.00 O ATOM 707 CB ILE A 49 8.139 -1.129 0.054 1.00 0.00 C ATOM 708 CG1 ILE A 49 8.628 -0.868 1.484 1.00 0.00 C ATOM 709 CG2 ILE A 49 6.626 -1.042 -0.019 1.00 0.00 C ATOM 710 CD1 ILE A 49 8.519 0.579 1.920 1.00 0.00 C ATOM 0 H ILE A 49 8.173 -3.557 1.322 1.00 0.00 H new ATOM 0 HA ILE A 49 8.311 -2.654 -1.472 1.00 0.00 H new ATOM 0 HB ILE A 49 8.559 -0.362 -0.597 1.00 0.00 H new ATOM 0 HG12 ILE A 49 8.053 -1.488 2.172 1.00 0.00 H new ATOM 0 HG13 ILE A 49 9.668 -1.183 1.564 1.00 0.00 H new ATOM 0 HG21 ILE A 49 6.301 -0.062 0.330 1.00 0.00 H new ATOM 0 HG22 ILE A 49 6.303 -1.186 -1.050 1.00 0.00 H new ATOM 0 HG23 ILE A 49 6.186 -1.816 0.610 1.00 0.00 H new ATOM 0 HD11 ILE A 49 8.885 0.680 2.942 1.00 0.00 H new ATOM 0 HD12 ILE A 49 9.117 1.205 1.257 1.00 0.00 H new ATOM 0 HD13 ILE A 49 7.477 0.895 1.875 1.00 0.00 H new ATOM 722 N ASP A 50 10.790 -1.920 -1.283 1.00 0.00 N ATOM 723 CA ASP A 50 12.214 -1.671 -1.179 1.00 0.00 C ATOM 724 C ASP A 50 12.414 -0.283 -0.592 1.00 0.00 C ATOM 725 O ASP A 50 12.361 0.718 -1.309 1.00 0.00 O ATOM 726 CB ASP A 50 12.898 -1.762 -2.545 1.00 0.00 C ATOM 727 CG ASP A 50 14.412 -1.798 -2.437 1.00 0.00 C ATOM 728 OD1 ASP A 50 14.961 -1.335 -1.411 1.00 0.00 O ATOM 729 OD2 ASP A 50 15.060 -2.294 -3.379 1.00 0.00 O ATOM 0 H ASP A 50 10.361 -1.579 -2.143 1.00 0.00 H new ATOM 0 HA ASP A 50 12.663 -2.429 -0.537 1.00 0.00 H new ATOM 0 HB2 ASP A 50 12.553 -2.658 -3.062 1.00 0.00 H new ATOM 0 HB3 ASP A 50 12.601 -0.908 -3.154 1.00 0.00 H new ATOM 734 N SER A 51 12.626 -0.230 0.713 1.00 0.00 N ATOM 735 CA SER A 51 12.707 1.036 1.424 1.00 0.00 C ATOM 736 C SER A 51 14.029 1.745 1.123 1.00 0.00 C ATOM 737 O SER A 51 14.249 2.881 1.545 1.00 0.00 O ATOM 738 CB SER A 51 12.533 0.805 2.930 1.00 0.00 C ATOM 739 OG SER A 51 12.382 2.030 3.636 1.00 0.00 O ATOM 0 H SER A 51 12.746 -1.053 1.304 1.00 0.00 H new ATOM 0 HA SER A 51 11.900 1.683 1.080 1.00 0.00 H new ATOM 0 HB2 SER A 51 11.660 0.175 3.103 1.00 0.00 H new ATOM 0 HB3 SER A 51 13.397 0.266 3.318 1.00 0.00 H new ATOM 0 HG SER A 51 12.953 2.715 3.229 1.00 0.00 H new ATOM 745 N SER A 52 14.904 1.078 0.378 1.00 0.00 N ATOM 746 CA SER A 52 16.147 1.689 -0.057 1.00 0.00 C ATOM 747 C SER A 52 15.897 2.512 -1.315 1.00 0.00 C ATOM 748 O SER A 52 16.767 3.248 -1.777 1.00 0.00 O ATOM 749 CB SER A 52 17.213 0.618 -0.315 1.00 0.00 C ATOM 750 OG SER A 52 18.482 1.203 -0.563 1.00 0.00 O ATOM 0 H SER A 52 14.773 0.116 0.065 1.00 0.00 H new ATOM 0 HA SER A 52 16.516 2.346 0.730 1.00 0.00 H new ATOM 0 HB2 SER A 52 17.279 -0.047 0.546 1.00 0.00 H new ATOM 0 HB3 SER A 52 16.919 0.007 -1.168 1.00 0.00 H new ATOM 0 HG SER A 52 18.364 2.045 -1.050 1.00 0.00 H new ATOM 756 N VAL A 53 14.694 2.383 -1.858 1.00 0.00 N ATOM 757 CA VAL A 53 14.306 3.109 -3.054 1.00 0.00 C ATOM 758 C VAL A 53 13.076 3.968 -2.774 1.00 0.00 C ATOM 759 O VAL A 53 13.158 5.197 -2.720 1.00 0.00 O ATOM 760 CB VAL A 53 14.007 2.139 -4.216 1.00 0.00 C ATOM 761 CG1 VAL A 53 13.616 2.899 -5.474 1.00 0.00 C ATOM 762 CG2 VAL A 53 15.206 1.238 -4.475 1.00 0.00 C ATOM 0 H VAL A 53 13.966 1.776 -1.483 1.00 0.00 H new ATOM 0 HA VAL A 53 15.138 3.752 -3.343 1.00 0.00 H new ATOM 0 HB VAL A 53 13.161 1.513 -3.931 1.00 0.00 H new ATOM 0 HG11 VAL A 53 13.411 2.192 -6.277 1.00 0.00 H new ATOM 0 HG12 VAL A 53 12.724 3.494 -5.277 1.00 0.00 H new ATOM 0 HG13 VAL A 53 14.433 3.557 -5.770 1.00 0.00 H new ATOM 0 HG21 VAL A 53 14.980 0.559 -5.297 1.00 0.00 H new ATOM 0 HG22 VAL A 53 16.070 1.849 -4.736 1.00 0.00 H new ATOM 0 HG23 VAL A 53 15.427 0.660 -3.578 1.00 0.00 H new ATOM 772 N VAL A 54 11.943 3.316 -2.574 1.00 0.00 N ATOM 773 CA VAL A 54 10.703 4.015 -2.289 1.00 0.00 C ATOM 774 C VAL A 54 10.483 4.086 -0.780 1.00 0.00 C ATOM 775 O VAL A 54 10.850 3.166 -0.048 1.00 0.00 O ATOM 776 CB VAL A 54 9.498 3.328 -2.980 1.00 0.00 C ATOM 777 CG1 VAL A 54 9.264 1.930 -2.421 1.00 0.00 C ATOM 778 CG2 VAL A 54 8.241 4.178 -2.862 1.00 0.00 C ATOM 0 H VAL A 54 11.857 2.300 -2.604 1.00 0.00 H new ATOM 0 HA VAL A 54 10.781 5.026 -2.688 1.00 0.00 H new ATOM 0 HB VAL A 54 9.738 3.228 -4.039 1.00 0.00 H new ATOM 0 HG11 VAL A 54 8.412 1.474 -2.926 1.00 0.00 H new ATOM 0 HG12 VAL A 54 10.152 1.319 -2.585 1.00 0.00 H new ATOM 0 HG13 VAL A 54 9.060 1.995 -1.352 1.00 0.00 H new ATOM 0 HG21 VAL A 54 7.412 3.672 -3.356 1.00 0.00 H new ATOM 0 HG22 VAL A 54 8.000 4.327 -1.809 1.00 0.00 H new ATOM 0 HG23 VAL A 54 8.410 5.145 -3.336 1.00 0.00 H new ATOM 788 N THR A 55 9.917 5.182 -0.308 1.00 0.00 N ATOM 789 CA THR A 55 9.655 5.327 1.109 1.00 0.00 C ATOM 790 C THR A 55 8.191 5.050 1.400 1.00 0.00 C ATOM 791 O THR A 55 7.351 5.088 0.495 1.00 0.00 O ATOM 792 CB THR A 55 10.020 6.734 1.626 1.00 0.00 C ATOM 793 OG1 THR A 55 9.203 7.729 0.996 1.00 0.00 O ATOM 794 CG2 THR A 55 11.487 7.040 1.370 1.00 0.00 C ATOM 0 H THR A 55 9.633 5.977 -0.880 1.00 0.00 H new ATOM 0 HA THR A 55 10.284 4.603 1.628 1.00 0.00 H new ATOM 0 HB THR A 55 9.840 6.753 2.701 1.00 0.00 H new ATOM 0 HG1 THR A 55 9.480 7.837 0.062 1.00 0.00 H new ATOM 0 HG21 THR A 55 11.721 8.037 1.743 1.00 0.00 H new ATOM 0 HG22 THR A 55 12.107 6.306 1.884 1.00 0.00 H new ATOM 0 HG23 THR A 55 11.686 6.997 0.299 1.00 0.00 H new ATOM 802 N LEU A 56 7.885 4.767 2.657 1.00 0.00 N ATOM 803 CA LEU A 56 6.512 4.532 3.068 1.00 0.00 C ATOM 804 C LEU A 56 5.659 5.775 2.825 1.00 0.00 C ATOM 805 O LEU A 56 4.469 5.671 2.530 1.00 0.00 O ATOM 806 CB LEU A 56 6.455 4.090 4.539 1.00 0.00 C ATOM 807 CG LEU A 56 7.206 4.971 5.548 1.00 0.00 C ATOM 808 CD1 LEU A 56 6.353 6.151 6.000 1.00 0.00 C ATOM 809 CD2 LEU A 56 7.644 4.143 6.746 1.00 0.00 C ATOM 0 H LEU A 56 8.570 4.695 3.409 1.00 0.00 H new ATOM 0 HA LEU A 56 6.101 3.724 2.463 1.00 0.00 H new ATOM 0 HB2 LEU A 56 5.409 4.042 4.841 1.00 0.00 H new ATOM 0 HB3 LEU A 56 6.853 3.078 4.607 1.00 0.00 H new ATOM 0 HG LEU A 56 8.090 5.371 5.051 1.00 0.00 H new ATOM 0 HD11 LEU A 56 6.915 6.754 6.714 1.00 0.00 H new ATOM 0 HD12 LEU A 56 6.090 6.762 5.136 1.00 0.00 H new ATOM 0 HD13 LEU A 56 5.443 5.782 6.474 1.00 0.00 H new ATOM 0 HD21 LEU A 56 8.175 4.780 7.454 1.00 0.00 H new ATOM 0 HD22 LEU A 56 6.768 3.713 7.231 1.00 0.00 H new ATOM 0 HD23 LEU A 56 8.304 3.342 6.413 1.00 0.00 H new ATOM 821 N LYS A 57 6.283 6.945 2.921 1.00 0.00 N ATOM 822 CA LYS A 57 5.573 8.203 2.744 1.00 0.00 C ATOM 823 C LYS A 57 5.101 8.372 1.308 1.00 0.00 C ATOM 824 O LYS A 57 3.974 8.798 1.080 1.00 0.00 O ATOM 825 CB LYS A 57 6.449 9.383 3.138 1.00 0.00 C ATOM 826 CG LYS A 57 5.828 10.223 4.233 1.00 0.00 C ATOM 827 CD LYS A 57 4.509 10.846 3.795 1.00 0.00 C ATOM 828 CE LYS A 57 3.947 11.735 4.888 1.00 0.00 C ATOM 829 NZ LYS A 57 2.577 12.218 4.576 1.00 0.00 N ATOM 0 H LYS A 57 7.278 7.046 3.120 1.00 0.00 H new ATOM 0 HA LYS A 57 4.700 8.177 3.397 1.00 0.00 H new ATOM 0 HB2 LYS A 57 7.420 9.016 3.472 1.00 0.00 H new ATOM 0 HB3 LYS A 57 6.628 10.007 2.263 1.00 0.00 H new ATOM 0 HG2 LYS A 57 5.662 9.604 5.115 1.00 0.00 H new ATOM 0 HG3 LYS A 57 6.523 11.011 4.523 1.00 0.00 H new ATOM 0 HD2 LYS A 57 4.660 11.429 2.887 1.00 0.00 H new ATOM 0 HD3 LYS A 57 3.793 10.061 3.554 1.00 0.00 H new ATOM 0 HE2 LYS A 57 3.930 11.184 5.828 1.00 0.00 H new ATOM 0 HE3 LYS A 57 4.607 12.590 5.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 2.236 12.821 5.352 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 2.595 12.767 3.693 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 1.939 11.404 4.464 1.00 0.00 H new ATOM 843 N ASP A 58 5.966 8.034 0.348 1.00 0.00 N ATOM 844 CA ASP A 58 5.612 8.133 -1.070 1.00 0.00 C ATOM 845 C ASP A 58 4.314 7.382 -1.327 1.00 0.00 C ATOM 846 O ASP A 58 3.354 7.921 -1.882 1.00 0.00 O ATOM 847 CB ASP A 58 6.705 7.533 -1.973 1.00 0.00 C ATOM 848 CG ASP A 58 8.046 8.241 -1.895 1.00 0.00 C ATOM 849 OD1 ASP A 58 8.114 9.445 -2.215 1.00 0.00 O ATOM 850 OD2 ASP A 58 9.052 7.579 -1.552 1.00 0.00 O ATOM 0 H ASP A 58 6.910 7.692 0.525 1.00 0.00 H new ATOM 0 HA ASP A 58 5.502 9.191 -1.307 1.00 0.00 H new ATOM 0 HB2 ASP A 58 6.845 6.486 -1.705 1.00 0.00 H new ATOM 0 HB3 ASP A 58 6.357 7.554 -3.006 1.00 0.00 H new ATOM 855 N ILE A 59 4.299 6.138 -0.882 1.00 0.00 N ATOM 856 CA ILE A 59 3.169 5.250 -1.083 1.00 0.00 C ATOM 857 C ILE A 59 1.919 5.773 -0.381 1.00 0.00 C ATOM 858 O ILE A 59 0.867 5.915 -1.005 1.00 0.00 O ATOM 859 CB ILE A 59 3.500 3.838 -0.573 1.00 0.00 C ATOM 860 CG1 ILE A 59 4.740 3.307 -1.293 1.00 0.00 C ATOM 861 CG2 ILE A 59 2.319 2.903 -0.776 1.00 0.00 C ATOM 862 CD1 ILE A 59 5.220 1.973 -0.774 1.00 0.00 C ATOM 0 H ILE A 59 5.073 5.715 -0.370 1.00 0.00 H new ATOM 0 HA ILE A 59 2.968 5.208 -2.153 1.00 0.00 H new ATOM 0 HB ILE A 59 3.707 3.888 0.496 1.00 0.00 H new ATOM 0 HG12 ILE A 59 4.520 3.215 -2.357 1.00 0.00 H new ATOM 0 HG13 ILE A 59 5.545 4.035 -1.196 1.00 0.00 H new ATOM 0 HG21 ILE A 59 2.574 1.909 -0.408 1.00 0.00 H new ATOM 0 HG22 ILE A 59 1.456 3.282 -0.228 1.00 0.00 H new ATOM 0 HG23 ILE A 59 2.078 2.846 -1.838 1.00 0.00 H new ATOM 0 HD11 ILE A 59 6.102 1.661 -1.333 1.00 0.00 H new ATOM 0 HD12 ILE A 59 5.473 2.063 0.282 1.00 0.00 H new ATOM 0 HD13 ILE A 59 4.432 1.230 -0.896 1.00 0.00 H new ATOM 874 N VAL A 60 2.041 6.069 0.909 1.00 0.00 N ATOM 875 CA VAL A 60 0.913 6.563 1.692 1.00 0.00 C ATOM 876 C VAL A 60 0.353 7.849 1.086 1.00 0.00 C ATOM 877 O VAL A 60 -0.865 8.025 1.005 1.00 0.00 O ATOM 878 CB VAL A 60 1.308 6.797 3.168 1.00 0.00 C ATOM 879 CG1 VAL A 60 0.179 7.458 3.943 1.00 0.00 C ATOM 880 CG2 VAL A 60 1.690 5.479 3.825 1.00 0.00 C ATOM 0 H VAL A 60 2.910 5.975 1.435 1.00 0.00 H new ATOM 0 HA VAL A 60 0.138 5.797 1.667 1.00 0.00 H new ATOM 0 HB VAL A 60 2.167 7.468 3.183 1.00 0.00 H new ATOM 0 HG11 VAL A 60 0.488 7.609 4.977 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -0.058 8.421 3.491 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -0.703 6.818 3.917 1.00 0.00 H new ATOM 0 HG21 VAL A 60 1.966 5.657 4.864 1.00 0.00 H new ATOM 0 HG22 VAL A 60 0.843 4.794 3.787 1.00 0.00 H new ATOM 0 HG23 VAL A 60 2.535 5.040 3.295 1.00 0.00 H new ATOM 890 N ALA A 61 1.248 8.722 0.629 1.00 0.00 N ATOM 891 CA ALA A 61 0.846 9.963 -0.015 1.00 0.00 C ATOM 892 C ALA A 61 -0.057 9.682 -1.213 1.00 0.00 C ATOM 893 O ALA A 61 -1.116 10.294 -1.363 1.00 0.00 O ATOM 894 CB ALA A 61 2.065 10.762 -0.450 1.00 0.00 C ATOM 0 H ALA A 61 2.257 8.589 0.695 1.00 0.00 H new ATOM 0 HA ALA A 61 0.285 10.553 0.710 1.00 0.00 H new ATOM 0 HB1 ALA A 61 1.742 11.686 -0.929 1.00 0.00 H new ATOM 0 HB2 ALA A 61 2.675 10.999 0.422 1.00 0.00 H new ATOM 0 HB3 ALA A 61 2.653 10.174 -1.155 1.00 0.00 H new ATOM 900 N VAL A 62 0.359 8.735 -2.051 1.00 0.00 N ATOM 901 CA VAL A 62 -0.411 8.363 -3.237 1.00 0.00 C ATOM 902 C VAL A 62 -1.733 7.691 -2.857 1.00 0.00 C ATOM 903 O VAL A 62 -2.782 8.007 -3.422 1.00 0.00 O ATOM 904 CB VAL A 62 0.397 7.424 -4.161 1.00 0.00 C ATOM 905 CG1 VAL A 62 -0.424 7.004 -5.372 1.00 0.00 C ATOM 906 CG2 VAL A 62 1.687 8.094 -4.603 1.00 0.00 C ATOM 0 H VAL A 62 1.226 8.211 -1.931 1.00 0.00 H new ATOM 0 HA VAL A 62 -0.628 9.286 -3.775 1.00 0.00 H new ATOM 0 HB VAL A 62 0.644 6.527 -3.594 1.00 0.00 H new ATOM 0 HG11 VAL A 62 0.171 6.344 -6.004 1.00 0.00 H new ATOM 0 HG12 VAL A 62 -1.320 6.479 -5.040 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -0.712 7.888 -5.941 1.00 0.00 H new ATOM 0 HG21 VAL A 62 2.244 7.419 -5.253 1.00 0.00 H new ATOM 0 HG22 VAL A 62 1.454 9.010 -5.146 1.00 0.00 H new ATOM 0 HG23 VAL A 62 2.290 8.335 -3.728 1.00 0.00 H new ATOM 916 N ILE A 63 -1.679 6.775 -1.891 1.00 0.00 N ATOM 917 CA ILE A 63 -2.864 6.035 -1.459 1.00 0.00 C ATOM 918 C ILE A 63 -3.945 6.973 -0.933 1.00 0.00 C ATOM 919 O ILE A 63 -5.108 6.882 -1.323 1.00 0.00 O ATOM 920 CB ILE A 63 -2.530 5.008 -0.355 1.00 0.00 C ATOM 921 CG1 ILE A 63 -1.546 3.956 -0.866 1.00 0.00 C ATOM 922 CG2 ILE A 63 -3.803 4.340 0.151 1.00 0.00 C ATOM 923 CD1 ILE A 63 -1.110 2.974 0.201 1.00 0.00 C ATOM 0 H ILE A 63 -0.825 6.527 -1.392 1.00 0.00 H new ATOM 0 HA ILE A 63 -3.230 5.509 -2.341 1.00 0.00 H new ATOM 0 HB ILE A 63 -2.060 5.540 0.472 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -2.006 3.408 -1.688 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -0.666 4.457 -1.270 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -3.551 3.619 0.929 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -4.473 5.096 0.561 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -4.297 3.826 -0.674 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -0.412 2.255 -0.229 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -0.622 3.512 1.013 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -1.982 2.446 0.588 1.00 0.00 H new ATOM 935 N GLU A 64 -3.556 7.880 -0.051 1.00 0.00 N ATOM 936 CA GLU A 64 -4.505 8.792 0.563 1.00 0.00 C ATOM 937 C GLU A 64 -5.008 9.815 -0.449 1.00 0.00 C ATOM 938 O GLU A 64 -6.111 10.348 -0.312 1.00 0.00 O ATOM 939 CB GLU A 64 -3.888 9.466 1.786 1.00 0.00 C ATOM 940 CG GLU A 64 -3.441 8.465 2.841 1.00 0.00 C ATOM 941 CD GLU A 64 -3.071 9.119 4.152 1.00 0.00 C ATOM 942 OE1 GLU A 64 -2.111 9.910 4.174 1.00 0.00 O ATOM 943 OE2 GLU A 64 -3.743 8.847 5.167 1.00 0.00 O ATOM 0 H GLU A 64 -2.591 8.003 0.255 1.00 0.00 H new ATOM 0 HA GLU A 64 -5.367 8.218 0.901 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -3.033 10.065 1.473 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -4.614 10.151 2.224 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -4.241 7.744 3.013 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -2.584 7.906 2.465 1.00 0.00 H new ATOM 950 N ASP A 65 -4.207 10.066 -1.481 1.00 0.00 N ATOM 951 CA ASP A 65 -4.614 10.941 -2.579 1.00 0.00 C ATOM 952 C ASP A 65 -5.735 10.292 -3.393 1.00 0.00 C ATOM 953 O ASP A 65 -6.480 10.969 -4.107 1.00 0.00 O ATOM 954 CB ASP A 65 -3.412 11.253 -3.480 1.00 0.00 C ATOM 955 CG ASP A 65 -3.776 12.102 -4.682 1.00 0.00 C ATOM 956 OD1 ASP A 65 -4.043 13.309 -4.505 1.00 0.00 O ATOM 957 OD2 ASP A 65 -3.789 11.570 -5.813 1.00 0.00 O ATOM 0 H ASP A 65 -3.270 9.675 -1.581 1.00 0.00 H new ATOM 0 HA ASP A 65 -4.989 11.875 -2.160 1.00 0.00 H new ATOM 0 HB2 ASP A 65 -2.651 11.769 -2.895 1.00 0.00 H new ATOM 0 HB3 ASP A 65 -2.970 10.318 -3.823 1.00 0.00 H new ATOM 962 N GLN A 66 -5.856 8.973 -3.270 1.00 0.00 N ATOM 963 CA GLN A 66 -6.910 8.227 -3.948 1.00 0.00 C ATOM 964 C GLN A 66 -8.235 8.358 -3.203 1.00 0.00 C ATOM 965 O GLN A 66 -9.306 8.160 -3.781 1.00 0.00 O ATOM 966 CB GLN A 66 -6.534 6.749 -4.059 1.00 0.00 C ATOM 967 CG GLN A 66 -5.316 6.476 -4.926 1.00 0.00 C ATOM 968 CD GLN A 66 -5.590 6.656 -6.406 1.00 0.00 C ATOM 969 OE1 GLN A 66 -6.413 7.479 -6.809 1.00 0.00 O ATOM 970 NE2 GLN A 66 -4.917 5.865 -7.224 1.00 0.00 N ATOM 0 H GLN A 66 -5.233 8.397 -2.704 1.00 0.00 H new ATOM 0 HA GLN A 66 -7.024 8.646 -4.948 1.00 0.00 H new ATOM 0 HB2 GLN A 66 -6.348 6.357 -3.059 1.00 0.00 H new ATOM 0 HB3 GLN A 66 -7.384 6.200 -4.464 1.00 0.00 H new ATOM 0 HG2 GLN A 66 -4.508 7.144 -4.628 1.00 0.00 H new ATOM 0 HG3 GLN A 66 -4.971 5.458 -4.747 1.00 0.00 H new ATOM 0 HE21 GLN A 66 -4.244 5.197 -6.848 1.00 0.00 H new ATOM 0 HE22 GLN A 66 -5.071 5.923 -8.231 1.00 0.00 H new ATOM 979 N GLY A 67 -8.159 8.703 -1.926 1.00 0.00 N ATOM 980 CA GLY A 67 -9.359 8.836 -1.122 1.00 0.00 C ATOM 981 C GLY A 67 -9.423 7.819 0.002 1.00 0.00 C ATOM 982 O GLY A 67 -10.500 7.323 0.339 1.00 0.00 O ATOM 0 H GLY A 67 -7.288 8.894 -1.431 1.00 0.00 H new ATOM 0 HA2 GLY A 67 -9.401 9.841 -0.701 1.00 0.00 H new ATOM 0 HA3 GLY A 67 -10.235 8.722 -1.761 1.00 0.00 H new ATOM 986 N TYR A 68 -8.270 7.500 0.576 1.00 0.00 N ATOM 987 CA TYR A 68 -8.203 6.567 1.693 1.00 0.00 C ATOM 988 C TYR A 68 -7.446 7.196 2.852 1.00 0.00 C ATOM 989 O TYR A 68 -6.649 8.108 2.653 1.00 0.00 O ATOM 990 CB TYR A 68 -7.496 5.265 1.295 1.00 0.00 C ATOM 991 CG TYR A 68 -8.092 4.564 0.093 1.00 0.00 C ATOM 992 CD1 TYR A 68 -9.245 3.796 0.207 1.00 0.00 C ATOM 993 CD2 TYR A 68 -7.491 4.660 -1.155 1.00 0.00 C ATOM 994 CE1 TYR A 68 -9.781 3.147 -0.889 1.00 0.00 C ATOM 995 CE2 TYR A 68 -8.022 4.017 -2.255 1.00 0.00 C ATOM 996 CZ TYR A 68 -9.166 3.262 -2.116 1.00 0.00 C ATOM 997 OH TYR A 68 -9.693 2.618 -3.210 1.00 0.00 O ATOM 0 H TYR A 68 -7.367 7.875 0.286 1.00 0.00 H new ATOM 0 HA TYR A 68 -9.226 6.337 1.989 1.00 0.00 H new ATOM 0 HB2 TYR A 68 -6.449 5.485 1.088 1.00 0.00 H new ATOM 0 HB3 TYR A 68 -7.517 4.582 2.144 1.00 0.00 H new ATOM 0 HD1 TYR A 68 -9.730 3.705 1.168 1.00 0.00 H new ATOM 0 HD2 TYR A 68 -6.592 5.248 -1.267 1.00 0.00 H new ATOM 0 HE1 TYR A 68 -10.677 2.553 -0.784 1.00 0.00 H new ATOM 0 HE2 TYR A 68 -7.543 4.105 -3.219 1.00 0.00 H new ATOM 0 HH TYR A 68 -10.584 2.274 -2.989 1.00 0.00 H new ATOM 1007 N ASP A 69 -7.707 6.718 4.053 1.00 0.00 N ATOM 1008 CA ASP A 69 -6.924 7.113 5.216 1.00 0.00 C ATOM 1009 C ASP A 69 -6.186 5.900 5.749 1.00 0.00 C ATOM 1010 O ASP A 69 -6.777 5.037 6.399 1.00 0.00 O ATOM 1011 CB ASP A 69 -7.810 7.723 6.306 1.00 0.00 C ATOM 1012 CG ASP A 69 -8.351 9.086 5.924 1.00 0.00 C ATOM 1013 OD1 ASP A 69 -7.636 10.092 6.129 1.00 0.00 O ATOM 1014 OD2 ASP A 69 -9.492 9.159 5.420 1.00 0.00 O ATOM 0 H ASP A 69 -8.455 6.054 4.253 1.00 0.00 H new ATOM 0 HA ASP A 69 -6.208 7.878 4.915 1.00 0.00 H new ATOM 0 HB2 ASP A 69 -8.643 7.050 6.510 1.00 0.00 H new ATOM 0 HB3 ASP A 69 -7.236 7.810 7.229 1.00 0.00 H new ATOM 1019 N VAL A 70 -4.899 5.819 5.453 1.00 0.00 N ATOM 1020 CA VAL A 70 -4.134 4.622 5.761 1.00 0.00 C ATOM 1021 C VAL A 70 -2.943 4.932 6.654 1.00 0.00 C ATOM 1022 O VAL A 70 -2.560 6.091 6.816 1.00 0.00 O ATOM 1023 CB VAL A 70 -3.642 3.912 4.480 1.00 0.00 C ATOM 1024 CG1 VAL A 70 -4.818 3.465 3.625 1.00 0.00 C ATOM 1025 CG2 VAL A 70 -2.714 4.811 3.679 1.00 0.00 C ATOM 0 H VAL A 70 -4.365 6.562 5.003 1.00 0.00 H new ATOM 0 HA VAL A 70 -4.811 3.954 6.294 1.00 0.00 H new ATOM 0 HB VAL A 70 -3.080 3.028 4.783 1.00 0.00 H new ATOM 0 HG11 VAL A 70 -4.448 2.968 2.728 1.00 0.00 H new ATOM 0 HG12 VAL A 70 -5.439 2.773 4.194 1.00 0.00 H new ATOM 0 HG13 VAL A 70 -5.411 4.334 3.339 1.00 0.00 H new ATOM 0 HG21 VAL A 70 -2.383 4.286 2.783 1.00 0.00 H new ATOM 0 HG22 VAL A 70 -3.245 5.719 3.392 1.00 0.00 H new ATOM 0 HG23 VAL A 70 -1.848 5.074 4.287 1.00 0.00 H new