USER MOD reduce.3.24.130724 H: found=0, std=0, add=355, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 310 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+ -143:sc= 0.0314 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 GLN : amide:sc= -0.0631 K(o=-0.063,f=-1.1) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 ASN : amide:sc=4.07e-05 K(o=4.1e-05,f=-1) USER MOD Single : A 16 LYS NZ :NH3+ 156:sc= -0.152 (180deg=-0.62) USER MOD Single : A 23 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot 94:sc= 1.27 USER MOD Single : A 36 THR OG1 : rot -2:sc= -0.383 USER MOD Single : A 39 MET CE :methyl 147:sc= -1.05 (180deg=-2.78!) USER MOD Single : A 41 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00178) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 18.219 -10.733 -6.180 1.00 13.42 N ATOM 2 CA GLY A 1 18.423 -9.475 -6.872 1.00 4.43 C ATOM 3 C GLY A 1 18.997 -8.402 -5.967 1.00 3.14 C ATOM 4 O GLY A 1 19.733 -8.701 -5.027 1.00 22.34 O ATOM 0 H1 GLY A 1 18.441 -11.522 -6.821 1.00 13.42 H new ATOM 0 H2 GLY A 1 18.842 -10.777 -5.348 1.00 13.42 H new ATOM 0 H3 GLY A 1 17.228 -10.804 -5.874 1.00 13.42 H new ATOM 0 HA2 GLY A 1 19.095 -9.633 -7.715 1.00 4.43 H new ATOM 0 HA3 GLY A 1 17.473 -9.131 -7.281 1.00 4.43 H new ATOM 8 N SER A 2 18.660 -7.148 -6.253 1.00 40.32 N ATOM 9 CA SER A 2 19.151 -6.026 -5.461 1.00 12.31 C ATOM 10 C SER A 2 18.253 -4.805 -5.635 1.00 41.55 C ATOM 11 O SER A 2 17.747 -4.544 -6.725 1.00 52.20 O ATOM 12 CB SER A 2 20.586 -5.679 -5.864 1.00 33.51 C ATOM 13 OG SER A 2 20.880 -4.321 -5.586 1.00 51.43 O ATOM 0 H SER A 2 18.050 -6.884 -7.026 1.00 40.32 H new ATOM 0 HA SER A 2 19.137 -6.320 -4.411 1.00 12.31 H new ATOM 0 HB2 SER A 2 21.283 -6.322 -5.327 1.00 33.51 H new ATOM 0 HB3 SER A 2 20.726 -5.874 -6.927 1.00 33.51 H new ATOM 0 HG SER A 2 21.803 -4.125 -5.851 1.00 51.43 H new ATOM 18 N GLN A 3 18.062 -4.060 -4.550 1.00 62.02 N ATOM 19 CA GLN A 3 17.225 -2.867 -4.581 1.00 4.32 C ATOM 20 C GLN A 3 17.846 -1.744 -3.758 1.00 0.43 C ATOM 21 O GLN A 3 17.142 -0.982 -3.095 1.00 53.31 O ATOM 22 CB GLN A 3 15.825 -3.187 -4.055 1.00 44.20 C ATOM 23 CG GLN A 3 14.996 -4.035 -5.005 1.00 45.01 C ATOM 24 CD GLN A 3 13.991 -4.910 -4.282 1.00 13.41 C ATOM 25 OE1 GLN A 3 13.736 -4.729 -3.092 1.00 50.34 O ATOM 26 NE2 GLN A 3 13.415 -5.868 -4.999 1.00 43.22 N ATOM 0 H GLN A 3 18.476 -4.262 -3.640 1.00 62.02 H new ATOM 0 HA GLN A 3 17.149 -2.534 -5.616 1.00 4.32 H new ATOM 0 HB2 GLN A 3 15.915 -3.707 -3.101 1.00 44.20 H new ATOM 0 HB3 GLN A 3 15.297 -2.253 -3.860 1.00 44.20 H new ATOM 0 HG2 GLN A 3 14.469 -3.383 -5.702 1.00 45.01 H new ATOM 0 HG3 GLN A 3 15.660 -4.665 -5.597 1.00 45.01 H new ATOM 0 HE21 GLN A 3 13.656 -5.983 -5.983 1.00 43.22 H new ATOM 0 HE22 GLN A 3 12.732 -6.489 -4.565 1.00 43.22 H new ATOM 33 N LYS A 4 19.171 -1.647 -3.804 1.00 12.23 N ATOM 34 CA LYS A 4 19.889 -0.616 -3.063 1.00 20.54 C ATOM 35 C LYS A 4 20.294 0.532 -3.983 1.00 54.34 C ATOM 36 O LYS A 4 20.402 1.679 -3.548 1.00 20.13 O ATOM 37 CB LYS A 4 21.131 -1.211 -2.395 1.00 71.42 C ATOM 38 CG LYS A 4 20.839 -1.894 -1.070 1.00 12.11 C ATOM 39 CD LYS A 4 20.573 -0.883 0.032 1.00 0.53 C ATOM 40 CE LYS A 4 19.938 -1.537 1.249 1.00 34.34 C ATOM 41 NZ LYS A 4 20.868 -2.493 1.913 1.00 63.24 N ATOM 0 H LYS A 4 19.769 -2.270 -4.347 1.00 12.23 H new ATOM 0 HA LYS A 4 19.223 -0.225 -2.294 1.00 20.54 H new ATOM 0 HB2 LYS A 4 21.588 -1.932 -3.073 1.00 71.42 H new ATOM 0 HB3 LYS A 4 21.861 -0.418 -2.233 1.00 71.42 H new ATOM 0 HG2 LYS A 4 19.975 -2.549 -1.180 1.00 12.11 H new ATOM 0 HG3 LYS A 4 21.683 -2.524 -0.791 1.00 12.11 H new ATOM 0 HD2 LYS A 4 21.509 -0.405 0.322 1.00 0.53 H new ATOM 0 HD3 LYS A 4 19.917 -0.098 -0.344 1.00 0.53 H new ATOM 0 HE2 LYS A 4 19.639 -0.767 1.961 1.00 34.34 H new ATOM 0 HE3 LYS A 4 19.031 -2.062 0.948 1.00 34.34 H new ATOM 0 HZ1 LYS A 4 20.398 -2.918 2.738 1.00 63.24 H new ATOM 0 HZ2 LYS A 4 21.134 -3.242 1.242 1.00 63.24 H new ATOM 0 HZ3 LYS A 4 21.722 -1.987 2.223 1.00 63.24 H new ATOM 51 N LEU A 5 20.517 0.215 -5.254 1.00 63.12 N ATOM 52 CA LEU A 5 20.910 1.221 -6.235 1.00 43.05 C ATOM 53 C LEU A 5 19.720 2.091 -6.628 1.00 33.00 C ATOM 54 O LEU A 5 19.758 3.313 -6.486 1.00 62.25 O ATOM 55 CB LEU A 5 21.496 0.549 -7.477 1.00 14.34 C ATOM 56 CG LEU A 5 22.543 1.356 -8.246 1.00 75.10 C ATOM 57 CD1 LEU A 5 21.948 2.665 -8.740 1.00 12.43 C ATOM 58 CD2 LEU A 5 23.762 1.617 -7.373 1.00 35.23 C ATOM 0 H LEU A 5 20.432 -0.730 -5.629 1.00 63.12 H new ATOM 0 HA LEU A 5 21.669 1.858 -5.782 1.00 43.05 H new ATOM 0 HB2 LEU A 5 21.945 -0.397 -7.176 1.00 14.34 H new ATOM 0 HB3 LEU A 5 20.678 0.311 -8.157 1.00 14.34 H new ATOM 0 HG LEU A 5 22.860 0.774 -9.112 1.00 75.10 H new ATOM 0 HD11 LEU A 5 22.707 3.227 -9.285 1.00 12.43 H new ATOM 0 HD12 LEU A 5 21.107 2.456 -9.401 1.00 12.43 H new ATOM 0 HD13 LEU A 5 21.603 3.252 -7.889 1.00 12.43 H new ATOM 0 HD21 LEU A 5 24.497 2.192 -7.936 1.00 35.23 H new ATOM 0 HD22 LEU A 5 23.462 2.179 -6.488 1.00 35.23 H new ATOM 0 HD23 LEU A 5 24.201 0.667 -7.068 1.00 35.23 H new ATOM 69 N VAL A 6 18.663 1.453 -7.121 1.00 33.14 N ATOM 70 CA VAL A 6 17.461 2.167 -7.532 1.00 42.42 C ATOM 71 C VAL A 6 16.964 3.089 -6.423 1.00 11.24 C ATOM 72 O VAL A 6 16.578 4.230 -6.676 1.00 31.33 O ATOM 73 CB VAL A 6 16.333 1.192 -7.918 1.00 5.20 C ATOM 74 CG1 VAL A 6 15.084 1.956 -8.330 1.00 42.50 C ATOM 75 CG2 VAL A 6 16.790 0.263 -9.033 1.00 51.31 C ATOM 0 H VAL A 6 18.615 0.442 -7.245 1.00 33.14 H new ATOM 0 HA VAL A 6 17.729 2.763 -8.404 1.00 42.42 H new ATOM 0 HB VAL A 6 16.088 0.585 -7.047 1.00 5.20 H new ATOM 0 HG11 VAL A 6 14.298 1.250 -8.599 1.00 42.50 H new ATOM 0 HG12 VAL A 6 14.746 2.576 -7.500 1.00 42.50 H new ATOM 0 HG13 VAL A 6 15.311 2.590 -9.187 1.00 42.50 H new ATOM 0 HG21 VAL A 6 15.980 -0.419 -9.293 1.00 51.31 H new ATOM 0 HG22 VAL A 6 17.063 0.852 -9.908 1.00 51.31 H new ATOM 0 HG23 VAL A 6 17.654 -0.311 -8.697 1.00 51.31 H new ATOM 85 N PHE A 7 16.976 2.586 -5.193 1.00 13.13 N ATOM 86 CA PHE A 7 16.526 3.364 -4.045 1.00 52.04 C ATOM 87 C PHE A 7 17.227 4.718 -3.997 1.00 55.00 C ATOM 88 O PHE A 7 16.581 5.761 -3.892 1.00 13.10 O ATOM 89 CB PHE A 7 16.788 2.595 -2.747 1.00 22.54 C ATOM 90 CG PHE A 7 16.161 3.229 -1.540 1.00 54.55 C ATOM 91 CD1 PHE A 7 14.812 3.548 -1.527 1.00 13.43 C ATOM 92 CD2 PHE A 7 16.921 3.507 -0.414 1.00 73.15 C ATOM 93 CE1 PHE A 7 14.235 4.133 -0.416 1.00 1.01 C ATOM 94 CE2 PHE A 7 16.348 4.090 0.700 1.00 50.03 C ATOM 95 CZ PHE A 7 15.003 4.403 0.699 1.00 10.22 C ATOM 0 H PHE A 7 17.292 1.643 -4.966 1.00 13.13 H new ATOM 0 HA PHE A 7 15.454 3.533 -4.150 1.00 52.04 H new ATOM 0 HB2 PHE A 7 16.408 1.579 -2.853 1.00 22.54 H new ATOM 0 HB3 PHE A 7 17.864 2.518 -2.590 1.00 22.54 H new ATOM 0 HD1 PHE A 7 14.205 3.337 -2.395 1.00 13.43 H new ATOM 0 HD2 PHE A 7 17.974 3.265 -0.408 1.00 73.15 H new ATOM 0 HE1 PHE A 7 13.183 4.379 -0.420 1.00 1.01 H new ATOM 0 HE2 PHE A 7 16.951 4.301 1.571 1.00 50.03 H new ATOM 0 HZ PHE A 7 14.553 4.858 1.569 1.00 10.22 H new ATOM 104 N PHE A 8 18.554 4.693 -4.074 1.00 43.41 N ATOM 105 CA PHE A 8 19.344 5.919 -4.037 1.00 23.22 C ATOM 106 C PHE A 8 19.032 6.804 -5.241 1.00 33.30 C ATOM 107 O PHE A 8 18.761 7.994 -5.096 1.00 5.24 O ATOM 108 CB PHE A 8 20.838 5.587 -4.008 1.00 21.31 C ATOM 109 CG PHE A 8 21.354 5.275 -2.633 1.00 55.31 C ATOM 110 CD1 PHE A 8 20.772 4.276 -1.869 1.00 1.41 C ATOM 111 CD2 PHE A 8 22.424 5.979 -2.105 1.00 54.14 C ATOM 112 CE1 PHE A 8 21.246 3.987 -0.603 1.00 24.31 C ATOM 113 CE2 PHE A 8 22.903 5.694 -0.839 1.00 42.34 C ATOM 114 CZ PHE A 8 22.313 4.696 -0.088 1.00 21.32 C ATOM 0 H PHE A 8 19.104 3.839 -4.162 1.00 43.41 H new ATOM 0 HA PHE A 8 19.081 6.464 -3.130 1.00 23.22 H new ATOM 0 HB2 PHE A 8 21.026 4.734 -4.660 1.00 21.31 H new ATOM 0 HB3 PHE A 8 21.398 6.429 -4.415 1.00 21.31 H new ATOM 0 HD1 PHE A 8 19.938 3.717 -2.267 1.00 1.41 H new ATOM 0 HD2 PHE A 8 22.890 6.759 -2.689 1.00 54.14 H new ATOM 0 HE1 PHE A 8 20.782 3.207 -0.017 1.00 24.31 H new ATOM 0 HE2 PHE A 8 23.737 6.251 -0.438 1.00 42.34 H new ATOM 0 HZ PHE A 8 22.686 4.471 0.900 1.00 21.32 H new ATOM 123 N ALA A 9 19.074 6.210 -6.430 1.00 45.41 N ATOM 124 CA ALA A 9 18.795 6.943 -7.659 1.00 61.52 C ATOM 125 C ALA A 9 17.413 7.587 -7.612 1.00 33.32 C ATOM 126 O ALA A 9 17.167 8.597 -8.270 1.00 71.52 O ATOM 127 CB ALA A 9 18.908 6.018 -8.862 1.00 21.31 C ATOM 0 H ALA A 9 19.298 5.225 -6.568 1.00 45.41 H new ATOM 0 HA ALA A 9 19.534 7.738 -7.755 1.00 61.52 H new ATOM 0 HB1 ALA A 9 18.697 6.578 -9.773 1.00 21.31 H new ATOM 0 HB2 ALA A 9 19.917 5.609 -8.913 1.00 21.31 H new ATOM 0 HB3 ALA A 9 18.191 5.203 -8.763 1.00 21.31 H new ATOM 133 N GLU A 10 16.515 6.993 -6.832 1.00 10.01 N ATOM 134 CA GLU A 10 15.157 7.509 -6.702 1.00 13.24 C ATOM 135 C GLU A 10 15.103 8.650 -5.690 1.00 30.20 C ATOM 136 O GLU A 10 14.444 9.665 -5.918 1.00 11.31 O ATOM 137 CB GLU A 10 14.201 6.392 -6.279 1.00 32.24 C ATOM 138 CG GLU A 10 13.080 6.862 -5.368 1.00 15.40 C ATOM 139 CD GLU A 10 12.231 7.948 -6.000 1.00 30.32 C ATOM 140 OE1 GLU A 10 11.835 7.782 -7.173 1.00 2.14 O ATOM 141 OE2 GLU A 10 11.962 8.962 -5.323 1.00 23.42 O ATOM 0 H GLU A 10 16.703 6.155 -6.281 1.00 10.01 H new ATOM 0 HA GLU A 10 14.848 7.893 -7.674 1.00 13.24 H new ATOM 0 HB2 GLU A 10 13.767 5.940 -7.171 1.00 32.24 H new ATOM 0 HB3 GLU A 10 14.769 5.613 -5.770 1.00 32.24 H new ATOM 0 HG2 GLU A 10 12.446 6.014 -5.111 1.00 15.40 H new ATOM 0 HG3 GLU A 10 13.506 7.235 -4.437 1.00 15.40 H new ATOM 146 N ASP A 11 15.799 8.475 -4.573 1.00 54.42 N ATOM 147 CA ASP A 11 15.833 9.489 -3.526 1.00 64.25 C ATOM 148 C ASP A 11 16.611 10.718 -3.983 1.00 74.21 C ATOM 149 O ASP A 11 16.332 11.838 -3.553 1.00 35.25 O ATOM 150 CB ASP A 11 16.458 8.917 -2.252 1.00 5.54 C ATOM 151 CG ASP A 11 16.087 9.714 -1.017 1.00 14.21 C ATOM 152 OD1 ASP A 11 16.028 10.958 -1.108 1.00 11.33 O ATOM 153 OD2 ASP A 11 15.855 9.093 0.042 1.00 12.43 O ATOM 0 H ASP A 11 16.348 7.640 -4.369 1.00 54.42 H new ATOM 0 HA ASP A 11 14.807 9.791 -3.314 1.00 64.25 H new ATOM 0 HB2 ASP A 11 16.135 7.884 -2.125 1.00 5.54 H new ATOM 0 HB3 ASP A 11 17.543 8.901 -2.358 1.00 5.54 H new ATOM 157 N VAL A 12 17.591 10.501 -4.856 1.00 71.55 N ATOM 158 CA VAL A 12 18.410 11.591 -5.372 1.00 53.42 C ATOM 159 C VAL A 12 17.858 12.117 -6.691 1.00 71.10 C ATOM 160 O VAL A 12 18.061 13.278 -7.043 1.00 55.02 O ATOM 161 CB VAL A 12 19.869 11.145 -5.579 1.00 0.53 C ATOM 162 CG1 VAL A 12 20.453 10.603 -4.283 1.00 63.34 C ATOM 163 CG2 VAL A 12 19.957 10.107 -6.688 1.00 3.22 C ATOM 0 H VAL A 12 17.836 9.580 -5.220 1.00 71.55 H new ATOM 0 HA VAL A 12 18.383 12.387 -4.628 1.00 53.42 H new ATOM 0 HB VAL A 12 20.456 12.014 -5.878 1.00 0.53 H new ATOM 0 HG11 VAL A 12 21.485 10.293 -4.450 1.00 63.34 H new ATOM 0 HG12 VAL A 12 20.427 11.380 -3.519 1.00 63.34 H new ATOM 0 HG13 VAL A 12 19.867 9.747 -3.950 1.00 63.34 H new ATOM 0 HG21 VAL A 12 20.995 9.803 -6.821 1.00 3.22 H new ATOM 0 HG22 VAL A 12 19.356 9.238 -6.421 1.00 3.22 H new ATOM 0 HG23 VAL A 12 19.583 10.535 -7.618 1.00 3.22 H new ATOM 173 N GLY A 13 17.156 11.253 -7.419 1.00 34.14 N ATOM 174 CA GLY A 13 16.585 11.649 -8.693 1.00 71.42 C ATOM 175 C GLY A 13 15.399 12.579 -8.533 1.00 52.41 C ATOM 176 O GLY A 13 15.540 13.695 -8.033 1.00 54.32 O ATOM 0 H GLY A 13 16.973 10.287 -7.149 1.00 34.14 H new ATOM 0 HA2 GLY A 13 17.350 12.141 -9.293 1.00 71.42 H new ATOM 0 HA3 GLY A 13 16.274 10.759 -9.240 1.00 71.42 H new ATOM 180 N SER A 14 14.227 12.121 -8.959 1.00 61.44 N ATOM 181 CA SER A 14 13.012 12.923 -8.865 1.00 72.52 C ATOM 182 C SER A 14 11.793 12.117 -9.303 1.00 32.13 C ATOM 183 O SER A 14 11.485 12.034 -10.491 1.00 4.14 O ATOM 184 CB SER A 14 13.140 14.183 -9.723 1.00 54.50 C ATOM 185 OG SER A 14 12.292 15.213 -9.245 1.00 14.22 O ATOM 0 H SER A 14 14.092 11.199 -9.373 1.00 61.44 H new ATOM 0 HA SER A 14 12.878 13.214 -7.823 1.00 72.52 H new ATOM 0 HB2 SER A 14 14.174 14.527 -9.718 1.00 54.50 H new ATOM 0 HB3 SER A 14 12.887 13.950 -10.757 1.00 54.50 H new ATOM 0 HG SER A 14 12.393 16.008 -9.809 1.00 14.22 H new ATOM 190 N ASN A 15 11.105 11.522 -8.335 1.00 43.24 N ATOM 191 CA ASN A 15 9.920 10.722 -8.619 1.00 23.41 C ATOM 192 C ASN A 15 9.266 10.238 -7.328 1.00 0.10 C ATOM 193 O ASN A 15 9.704 9.259 -6.726 1.00 13.04 O ATOM 194 CB ASN A 15 10.287 9.524 -9.497 1.00 4.12 C ATOM 195 CG ASN A 15 9.142 9.091 -10.394 1.00 44.42 C ATOM 196 OD1 ASN A 15 7.999 8.983 -9.951 1.00 72.15 O ATOM 197 ND2 ASN A 15 9.446 8.841 -11.662 1.00 11.15 N ATOM 0 H ASN A 15 11.348 11.579 -7.346 1.00 43.24 H new ATOM 0 HA ASN A 15 9.207 11.351 -9.152 1.00 23.41 H new ATOM 0 HB2 ASN A 15 11.150 9.779 -10.112 1.00 4.12 H new ATOM 0 HB3 ASN A 15 10.583 8.689 -8.862 1.00 4.12 H new ATOM 0 HD21 ASN A 15 8.718 8.546 -12.312 1.00 11.15 H new ATOM 0 HD22 ASN A 15 10.408 8.944 -11.986 1.00 11.15 H new ATOM 203 N LYS A 16 8.213 10.933 -6.908 1.00 35.14 N ATOM 204 CA LYS A 16 7.497 10.575 -5.690 1.00 23.25 C ATOM 205 C LYS A 16 6.469 9.482 -5.965 1.00 73.44 C ATOM 206 O LYS A 16 6.152 8.680 -5.088 1.00 52.34 O ATOM 207 CB LYS A 16 6.804 11.806 -5.101 1.00 35.23 C ATOM 208 CG LYS A 16 5.828 11.478 -3.984 1.00 41.43 C ATOM 209 CD LYS A 16 5.936 12.474 -2.840 1.00 32.53 C ATOM 210 CE LYS A 16 5.047 13.686 -3.072 1.00 24.32 C ATOM 211 NZ LYS A 16 3.603 13.322 -3.087 1.00 74.35 N ATOM 0 H LYS A 16 7.837 11.747 -7.394 1.00 35.14 H new ATOM 0 HA LYS A 16 8.222 10.195 -4.970 1.00 23.25 H new ATOM 0 HB2 LYS A 16 7.561 12.492 -4.721 1.00 35.23 H new ATOM 0 HB3 LYS A 16 6.271 12.328 -5.896 1.00 35.23 H new ATOM 0 HG2 LYS A 16 4.811 11.481 -4.376 1.00 41.43 H new ATOM 0 HG3 LYS A 16 6.024 10.472 -3.612 1.00 41.43 H new ATOM 0 HD2 LYS A 16 5.655 11.989 -1.905 1.00 32.53 H new ATOM 0 HD3 LYS A 16 6.972 12.796 -2.733 1.00 32.53 H new ATOM 0 HE2 LYS A 16 5.227 14.423 -2.290 1.00 24.32 H new ATOM 0 HE3 LYS A 16 5.313 14.155 -4.019 1.00 24.32 H new ATOM 0 HZ1 LYS A 16 3.032 14.156 -2.841 1.00 74.35 H new ATOM 0 HZ2 LYS A 16 3.339 12.990 -4.036 1.00 74.35 H new ATOM 0 HZ3 LYS A 16 3.428 12.566 -2.395 1.00 74.35 H new ATOM 221 N GLY A 17 5.951 9.456 -7.189 1.00 1.44 N ATOM 222 CA GLY A 17 4.966 8.457 -7.558 1.00 42.20 C ATOM 223 C GLY A 17 5.518 7.047 -7.498 1.00 15.43 C ATOM 224 O GLY A 17 4.791 6.100 -7.204 1.00 51.11 O ATOM 0 H GLY A 17 6.196 10.110 -7.932 1.00 1.44 H new ATOM 0 HA2 GLY A 17 4.107 8.536 -6.892 1.00 42.20 H new ATOM 0 HA3 GLY A 17 4.607 8.661 -8.567 1.00 42.20 H new ATOM 228 N ALA A 18 6.810 6.908 -7.779 1.00 33.13 N ATOM 229 CA ALA A 18 7.461 5.603 -7.756 1.00 50.11 C ATOM 230 C ALA A 18 7.236 4.902 -6.420 1.00 43.22 C ATOM 231 O ALA A 18 6.794 3.753 -6.379 1.00 63.24 O ATOM 232 CB ALA A 18 8.950 5.751 -8.032 1.00 23.15 C ATOM 0 H ALA A 18 7.426 7.683 -8.025 1.00 33.13 H new ATOM 0 HA ALA A 18 7.017 4.989 -8.539 1.00 50.11 H new ATOM 0 HB1 ALA A 18 9.423 4.769 -8.012 1.00 23.15 H new ATOM 0 HB2 ALA A 18 9.095 6.204 -9.013 1.00 23.15 H new ATOM 0 HB3 ALA A 18 9.400 6.386 -7.269 1.00 23.15 H new ATOM 238 N ILE A 19 7.544 5.599 -5.332 1.00 3.11 N ATOM 239 CA ILE A 19 7.375 5.043 -3.995 1.00 62.50 C ATOM 240 C ILE A 19 5.964 4.494 -3.802 1.00 0.23 C ATOM 241 O ILE A 19 5.784 3.361 -3.357 1.00 61.25 O ATOM 242 CB ILE A 19 7.658 6.095 -2.907 1.00 72.33 C ATOM 243 CG1 ILE A 19 9.058 6.684 -3.089 1.00 63.21 C ATOM 244 CG2 ILE A 19 7.511 5.479 -1.524 1.00 45.24 C ATOM 245 CD1 ILE A 19 10.159 5.647 -3.051 1.00 20.11 C ATOM 0 H ILE A 19 7.912 6.550 -5.350 1.00 3.11 H new ATOM 0 HA ILE A 19 8.095 4.230 -3.898 1.00 62.50 H new ATOM 0 HB ILE A 19 6.930 6.901 -3.003 1.00 72.33 H new ATOM 0 HG12 ILE A 19 9.100 7.212 -4.041 1.00 63.21 H new ATOM 0 HG13 ILE A 19 9.238 7.422 -2.307 1.00 63.21 H new ATOM 0 HG21 ILE A 19 7.714 6.235 -0.766 1.00 45.24 H new ATOM 0 HG22 ILE A 19 6.495 5.103 -1.399 1.00 45.24 H new ATOM 0 HG23 ILE A 19 8.218 4.657 -1.415 1.00 45.24 H new ATOM 0 HD11 ILE A 19 11.124 6.136 -3.186 1.00 20.11 H new ATOM 0 HD12 ILE A 19 10.143 5.135 -2.089 1.00 20.11 H new ATOM 0 HD13 ILE A 19 10.004 4.922 -3.850 1.00 20.11 H new ATOM 256 N ILE A 20 4.969 5.306 -4.144 1.00 61.14 N ATOM 257 CA ILE A 20 3.575 4.901 -4.011 1.00 70.44 C ATOM 258 C ILE A 20 3.304 3.606 -4.769 1.00 63.21 C ATOM 259 O ILE A 20 2.799 2.637 -4.203 1.00 11.35 O ATOM 260 CB ILE A 20 2.620 5.994 -4.525 1.00 71.21 C ATOM 261 CG1 ILE A 20 2.835 7.296 -3.751 1.00 55.02 C ATOM 262 CG2 ILE A 20 1.174 5.533 -4.406 1.00 41.42 C ATOM 263 CD1 ILE A 20 2.835 8.529 -4.628 1.00 74.42 C ATOM 0 H ILE A 20 5.102 6.247 -4.515 1.00 61.14 H new ATOM 0 HA ILE A 20 3.393 4.742 -2.948 1.00 70.44 H new ATOM 0 HB ILE A 20 2.837 6.179 -5.577 1.00 71.21 H new ATOM 0 HG12 ILE A 20 2.052 7.395 -2.999 1.00 55.02 H new ATOM 0 HG13 ILE A 20 3.784 7.240 -3.218 1.00 55.02 H new ATOM 0 HG21 ILE A 20 0.511 6.316 -4.773 1.00 41.42 H new ATOM 0 HG22 ILE A 20 1.030 4.629 -4.998 1.00 41.42 H new ATOM 0 HG23 ILE A 20 0.944 5.323 -3.361 1.00 41.42 H new ATOM 0 HD11 ILE A 20 2.993 9.414 -4.012 1.00 74.42 H new ATOM 0 HD12 ILE A 20 3.635 8.452 -5.364 1.00 74.42 H new ATOM 0 HD13 ILE A 20 1.877 8.610 -5.141 1.00 74.42 H new ATOM 274 N GLY A 21 3.645 3.598 -6.054 1.00 60.51 N ATOM 275 CA GLY A 21 3.431 2.416 -6.870 1.00 54.20 C ATOM 276 C GLY A 21 4.203 1.214 -6.362 1.00 52.22 C ATOM 277 O GLY A 21 3.733 0.079 -6.460 1.00 13.21 O ATOM 0 H GLY A 21 4.065 4.388 -6.544 1.00 60.51 H new ATOM 0 HA2 GLY A 21 2.367 2.179 -6.889 1.00 54.20 H new ATOM 0 HA3 GLY A 21 3.729 2.628 -7.897 1.00 54.20 H new ATOM 281 N LEU A 22 5.389 1.461 -5.818 1.00 0.32 N ATOM 282 CA LEU A 22 6.229 0.390 -5.293 1.00 31.32 C ATOM 283 C LEU A 22 5.543 -0.319 -4.129 1.00 2.53 C ATOM 284 O LEU A 22 5.387 -1.540 -4.138 1.00 5.04 O ATOM 285 CB LEU A 22 7.580 0.947 -4.841 1.00 24.31 C ATOM 286 CG LEU A 22 8.751 -0.035 -4.854 1.00 71.50 C ATOM 287 CD1 LEU A 22 10.066 0.698 -4.643 1.00 62.42 C ATOM 288 CD2 LEU A 22 8.559 -1.108 -3.790 1.00 24.10 C ATOM 0 H LEU A 22 5.791 2.394 -5.729 1.00 0.32 H new ATOM 0 HA LEU A 22 6.391 -0.334 -6.091 1.00 31.32 H new ATOM 0 HB2 LEU A 22 7.834 1.792 -5.481 1.00 24.31 H new ATOM 0 HB3 LEU A 22 7.469 1.336 -3.829 1.00 24.31 H new ATOM 0 HG LEU A 22 8.782 -0.520 -5.830 1.00 71.50 H new ATOM 0 HD11 LEU A 22 10.888 -0.018 -4.655 1.00 62.42 H new ATOM 0 HD12 LEU A 22 10.208 1.427 -5.441 1.00 62.42 H new ATOM 0 HD13 LEU A 22 10.046 1.211 -3.682 1.00 62.42 H new ATOM 0 HD21 LEU A 22 9.402 -1.799 -3.813 1.00 24.10 H new ATOM 0 HD22 LEU A 22 8.501 -0.640 -2.807 1.00 24.10 H new ATOM 0 HD23 LEU A 22 7.637 -1.655 -3.987 1.00 24.10 H new ATOM 299 N MET A 23 5.134 0.456 -3.130 1.00 33.00 N ATOM 300 CA MET A 23 4.461 -0.098 -1.960 1.00 2.45 C ATOM 301 C MET A 23 3.097 -0.666 -2.336 1.00 44.31 C ATOM 302 O MET A 23 2.795 -1.824 -2.048 1.00 24.11 O ATOM 303 CB MET A 23 4.300 0.976 -0.883 1.00 55.30 C ATOM 304 CG MET A 23 5.617 1.417 -0.263 1.00 63.34 C ATOM 305 SD MET A 23 6.177 0.308 1.044 1.00 31.31 S ATOM 306 CE MET A 23 6.695 1.485 2.289 1.00 4.33 C ATOM 0 H MET A 23 5.256 1.468 -3.107 1.00 33.00 H new ATOM 0 HA MET A 23 5.076 -0.908 -1.567 1.00 2.45 H new ATOM 0 HB2 MET A 23 3.804 1.844 -1.318 1.00 55.30 H new ATOM 0 HB3 MET A 23 3.647 0.596 -0.097 1.00 55.30 H new ATOM 0 HG2 MET A 23 6.380 1.471 -1.040 1.00 63.34 H new ATOM 0 HG3 MET A 23 5.504 2.422 0.143 1.00 63.34 H new ATOM 0 HE1 MET A 23 7.068 0.950 3.163 1.00 4.33 H new ATOM 0 HE2 MET A 23 7.486 2.117 1.885 1.00 4.33 H new ATOM 0 HE3 MET A 23 5.847 2.106 2.578 1.00 4.33 H new ATOM 314 N VAL A 24 2.276 0.157 -2.981 1.00 65.45 N ATOM 315 CA VAL A 24 0.943 -0.265 -3.396 1.00 21.02 C ATOM 316 C VAL A 24 1.010 -1.504 -4.282 1.00 64.24 C ATOM 317 O VAL A 24 0.113 -2.346 -4.257 1.00 14.22 O ATOM 318 CB VAL A 24 0.211 0.857 -4.157 1.00 1.42 C ATOM 319 CG1 VAL A 24 -1.162 0.388 -4.611 1.00 73.53 C ATOM 320 CG2 VAL A 24 0.099 2.103 -3.291 1.00 11.13 C ATOM 0 H VAL A 24 2.510 1.119 -3.227 1.00 65.45 H new ATOM 0 HA VAL A 24 0.388 -0.500 -2.488 1.00 21.02 H new ATOM 0 HB VAL A 24 0.793 1.110 -5.044 1.00 1.42 H new ATOM 0 HG11 VAL A 24 -1.663 1.194 -5.146 1.00 73.53 H new ATOM 0 HG12 VAL A 24 -1.053 -0.473 -5.271 1.00 73.53 H new ATOM 0 HG13 VAL A 24 -1.756 0.106 -3.742 1.00 73.53 H new ATOM 0 HG21 VAL A 24 -0.421 2.885 -3.844 1.00 11.13 H new ATOM 0 HG22 VAL A 24 -0.459 1.867 -2.385 1.00 11.13 H new ATOM 0 HG23 VAL A 24 1.097 2.450 -3.022 1.00 11.13 H new ATOM 330 N GLY A 25 2.079 -1.610 -5.063 1.00 14.43 N ATOM 331 CA GLY A 25 2.244 -2.750 -5.946 1.00 11.54 C ATOM 332 C GLY A 25 2.580 -4.022 -5.193 1.00 71.23 C ATOM 333 O GLY A 25 1.994 -5.074 -5.444 1.00 24.43 O ATOM 0 H GLY A 25 2.835 -0.926 -5.101 1.00 14.43 H new ATOM 0 HA2 GLY A 25 1.327 -2.900 -6.516 1.00 11.54 H new ATOM 0 HA3 GLY A 25 3.035 -2.537 -6.665 1.00 11.54 H new ATOM 337 N GLY A 26 3.528 -3.927 -4.266 1.00 40.54 N ATOM 338 CA GLY A 26 3.926 -5.086 -3.490 1.00 54.03 C ATOM 339 C GLY A 26 2.796 -5.630 -2.639 1.00 63.45 C ATOM 340 O GLY A 26 2.620 -6.843 -2.528 1.00 61.22 O ATOM 0 H GLY A 26 4.028 -3.067 -4.039 1.00 40.54 H new ATOM 0 HA2 GLY A 26 4.278 -5.867 -4.164 1.00 54.03 H new ATOM 0 HA3 GLY A 26 4.765 -4.818 -2.847 1.00 54.03 H new ATOM 344 N VAL A 27 2.027 -4.729 -2.034 1.00 71.54 N ATOM 345 CA VAL A 27 0.907 -5.125 -1.188 1.00 51.11 C ATOM 346 C VAL A 27 -0.220 -5.730 -2.016 1.00 61.11 C ATOM 347 O VAL A 27 -0.674 -6.844 -1.750 1.00 54.44 O ATOM 348 CB VAL A 27 0.358 -3.930 -0.388 1.00 5.22 C ATOM 349 CG1 VAL A 27 -0.660 -4.397 0.640 1.00 65.42 C ATOM 350 CG2 VAL A 27 1.493 -3.170 0.281 1.00 73.11 C ATOM 0 H VAL A 27 2.159 -3.721 -2.114 1.00 71.54 H new ATOM 0 HA VAL A 27 1.285 -5.874 -0.493 1.00 51.11 H new ATOM 0 HB VAL A 27 -0.144 -3.253 -1.079 1.00 5.22 H new ATOM 0 HG11 VAL A 27 -1.037 -3.538 1.195 1.00 65.42 H new ATOM 0 HG12 VAL A 27 -1.488 -4.893 0.133 1.00 65.42 H new ATOM 0 HG13 VAL A 27 -0.186 -5.096 1.330 1.00 65.42 H new ATOM 0 HG21 VAL A 27 1.086 -2.329 0.842 1.00 73.11 H new ATOM 0 HG22 VAL A 27 2.026 -3.835 0.960 1.00 73.11 H new ATOM 0 HG23 VAL A 27 2.181 -2.800 -0.479 1.00 73.11 H new ATOM 360 N VAL A 28 -0.671 -4.989 -3.024 1.00 54.34 N ATOM 361 CA VAL A 28 -1.746 -5.453 -3.892 1.00 10.24 C ATOM 362 C VAL A 28 -1.397 -6.792 -4.532 1.00 13.14 C ATOM 363 O VAL A 28 -2.174 -7.744 -4.466 1.00 72.22 O ATOM 364 CB VAL A 28 -2.049 -4.430 -5.004 1.00 42.14 C ATOM 365 CG1 VAL A 28 -2.992 -5.028 -6.037 1.00 41.44 C ATOM 366 CG2 VAL A 28 -2.634 -3.157 -4.410 1.00 42.11 C ATOM 0 H VAL A 28 -0.308 -4.065 -3.259 1.00 54.34 H new ATOM 0 HA VAL A 28 -2.630 -5.572 -3.265 1.00 10.24 H new ATOM 0 HB VAL A 28 -1.115 -4.175 -5.505 1.00 42.14 H new ATOM 0 HG11 VAL A 28 -3.195 -4.291 -6.814 1.00 41.44 H new ATOM 0 HG12 VAL A 28 -2.531 -5.909 -6.483 1.00 41.44 H new ATOM 0 HG13 VAL A 28 -3.927 -5.313 -5.554 1.00 41.44 H new ATOM 0 HG21 VAL A 28 -2.842 -2.445 -5.209 1.00 42.11 H new ATOM 0 HG22 VAL A 28 -3.559 -3.393 -3.884 1.00 42.11 H new ATOM 0 HG23 VAL A 28 -1.920 -2.720 -3.711 1.00 42.11 H new ATOM 376 N ILE A 29 -0.222 -6.858 -5.149 1.00 23.35 N ATOM 377 CA ILE A 29 0.231 -8.082 -5.799 1.00 1.35 C ATOM 378 C ILE A 29 0.314 -9.234 -4.805 1.00 41.53 C ATOM 379 O ILE A 29 -0.303 -10.281 -4.999 1.00 24.02 O ATOM 380 CB ILE A 29 1.608 -7.890 -6.463 1.00 23.14 C ATOM 381 CG1 ILE A 29 1.504 -6.905 -7.629 1.00 43.24 C ATOM 382 CG2 ILE A 29 2.157 -9.227 -6.939 1.00 21.41 C ATOM 383 CD1 ILE A 29 2.845 -6.496 -8.196 1.00 35.14 C ATOM 0 H ILE A 29 0.433 -6.079 -5.213 1.00 23.35 H new ATOM 0 HA ILE A 29 -0.504 -8.322 -6.568 1.00 1.35 H new ATOM 0 HB ILE A 29 2.297 -7.478 -5.725 1.00 23.14 H new ATOM 0 HG12 ILE A 29 0.905 -7.354 -8.421 1.00 43.24 H new ATOM 0 HG13 ILE A 29 0.973 -6.014 -7.295 1.00 43.24 H new ATOM 0 HG21 ILE A 29 3.130 -9.075 -7.406 1.00 21.41 H new ATOM 0 HG22 ILE A 29 2.264 -9.900 -6.088 1.00 21.41 H new ATOM 0 HG23 ILE A 29 1.471 -9.665 -7.664 1.00 21.41 H new ATOM 0 HD11 ILE A 29 2.694 -5.797 -9.019 1.00 35.14 H new ATOM 0 HD12 ILE A 29 3.439 -6.017 -7.417 1.00 35.14 H new ATOM 0 HD13 ILE A 29 3.370 -7.379 -8.561 1.00 35.14 H new ATOM 394 N ALA A 30 1.081 -9.033 -3.738 1.00 62.40 N ATOM 395 CA ALA A 30 1.241 -10.054 -2.710 1.00 52.21 C ATOM 396 C ALA A 30 -0.112 -10.523 -2.185 1.00 42.42 C ATOM 397 O ALA A 30 -0.384 -11.722 -2.124 1.00 64.42 O ATOM 398 CB ALA A 30 2.097 -9.523 -1.569 1.00 60.22 C ATOM 0 H ALA A 30 1.601 -8.173 -3.563 1.00 62.40 H new ATOM 0 HA ALA A 30 1.743 -10.911 -3.159 1.00 52.21 H new ATOM 0 HB1 ALA A 30 2.209 -10.295 -0.808 1.00 60.22 H new ATOM 0 HB2 ALA A 30 3.079 -9.245 -1.950 1.00 60.22 H new ATOM 0 HB3 ALA A 30 1.617 -8.648 -1.130 1.00 60.22 H new ATOM 404 N THR A 31 -0.957 -9.569 -1.806 1.00 34.43 N ATOM 405 CA THR A 31 -2.281 -9.885 -1.285 1.00 64.15 C ATOM 406 C THR A 31 -3.042 -10.803 -2.235 1.00 41.43 C ATOM 407 O THR A 31 -3.534 -11.857 -1.833 1.00 23.54 O ATOM 408 CB THR A 31 -3.110 -8.609 -1.049 1.00 63.13 C ATOM 409 OG1 THR A 31 -2.453 -7.766 -0.095 1.00 72.41 O ATOM 410 CG2 THR A 31 -4.505 -8.955 -0.550 1.00 45.15 C ATOM 0 H THR A 31 -0.748 -8.572 -1.850 1.00 34.43 H new ATOM 0 HA THR A 31 -2.132 -10.395 -0.333 1.00 64.15 H new ATOM 0 HB THR A 31 -3.200 -8.081 -1.998 1.00 63.13 H new ATOM 0 HG1 THR A 31 -1.900 -7.108 -0.566 1.00 72.41 H new ATOM 0 HG21 THR A 31 -5.072 -8.038 -0.390 1.00 45.15 H new ATOM 0 HG22 THR A 31 -5.014 -9.572 -1.291 1.00 45.15 H new ATOM 0 HG23 THR A 31 -4.430 -9.503 0.389 1.00 45.15 H new ATOM 418 N VAL A 32 -3.133 -10.396 -3.497 1.00 73.21 N ATOM 419 CA VAL A 32 -3.832 -11.184 -4.505 1.00 53.21 C ATOM 420 C VAL A 32 -3.290 -12.608 -4.564 1.00 42.20 C ATOM 421 O VAL A 32 -4.052 -13.575 -4.523 1.00 43.54 O ATOM 422 CB VAL A 32 -3.712 -10.543 -5.901 1.00 63.13 C ATOM 423 CG1 VAL A 32 -4.420 -11.396 -6.942 1.00 34.23 C ATOM 424 CG2 VAL A 32 -4.273 -9.129 -5.887 1.00 52.30 C ATOM 0 H VAL A 32 -2.732 -9.526 -3.846 1.00 73.21 H new ATOM 0 HA VAL A 32 -4.882 -11.210 -4.214 1.00 53.21 H new ATOM 0 HB VAL A 32 -2.657 -10.488 -6.168 1.00 63.13 H new ATOM 0 HG11 VAL A 32 -4.325 -10.928 -7.922 1.00 34.23 H new ATOM 0 HG12 VAL A 32 -3.968 -12.388 -6.968 1.00 34.23 H new ATOM 0 HG13 VAL A 32 -5.475 -11.485 -6.683 1.00 34.23 H new ATOM 0 HG21 VAL A 32 -4.180 -8.691 -6.881 1.00 52.30 H new ATOM 0 HG22 VAL A 32 -5.324 -9.157 -5.599 1.00 52.30 H new ATOM 0 HG23 VAL A 32 -3.717 -8.524 -5.171 1.00 52.30 H new ATOM 434 N ILE A 33 -1.970 -12.729 -4.658 1.00 42.00 N ATOM 435 CA ILE A 33 -1.326 -14.036 -4.721 1.00 4.31 C ATOM 436 C ILE A 33 -1.671 -14.877 -3.496 1.00 12.23 C ATOM 437 O ILE A 33 -1.826 -16.095 -3.591 1.00 43.23 O ATOM 438 CB ILE A 33 0.205 -13.904 -4.825 1.00 62.35 C ATOM 439 CG1 ILE A 33 0.585 -13.091 -6.065 1.00 73.04 C ATOM 440 CG2 ILE A 33 0.853 -15.280 -4.866 1.00 1.34 C ATOM 441 CD1 ILE A 33 1.995 -12.545 -6.019 1.00 51.04 C ATOM 0 H ILE A 33 -1.326 -11.939 -4.692 1.00 42.00 H new ATOM 0 HA ILE A 33 -1.701 -14.531 -5.617 1.00 4.31 H new ATOM 0 HB ILE A 33 0.571 -13.378 -3.943 1.00 62.35 H new ATOM 0 HG12 ILE A 33 0.476 -13.719 -6.949 1.00 73.04 H new ATOM 0 HG13 ILE A 33 -0.114 -12.262 -6.174 1.00 73.04 H new ATOM 0 HG21 ILE A 33 1.935 -15.171 -4.940 1.00 1.34 H new ATOM 0 HG22 ILE A 33 0.605 -15.826 -3.956 1.00 1.34 H new ATOM 0 HG23 ILE A 33 0.484 -15.830 -5.732 1.00 1.34 H new ATOM 0 HD11 ILE A 33 2.196 -11.980 -6.929 1.00 51.04 H new ATOM 0 HD12 ILE A 33 2.104 -11.891 -5.154 1.00 51.04 H new ATOM 0 HD13 ILE A 33 2.702 -13.371 -5.941 1.00 51.04 H new ATOM 452 N VAL A 34 -1.791 -14.219 -2.348 1.00 71.14 N ATOM 453 CA VAL A 34 -2.120 -14.907 -1.105 1.00 44.11 C ATOM 454 C VAL A 34 -3.529 -15.486 -1.154 1.00 23.53 C ATOM 455 O VAL A 34 -3.739 -16.663 -0.854 1.00 45.52 O ATOM 456 CB VAL A 34 -2.009 -13.960 0.106 1.00 14.34 C ATOM 457 CG1 VAL A 34 -2.414 -14.678 1.384 1.00 74.05 C ATOM 458 CG2 VAL A 34 -0.597 -13.406 0.220 1.00 32.33 C ATOM 0 H VAL A 34 -1.666 -13.211 -2.252 1.00 71.14 H new ATOM 0 HA VAL A 34 -1.400 -15.718 -0.992 1.00 44.11 H new ATOM 0 HB VAL A 34 -2.692 -13.124 -0.044 1.00 14.34 H new ATOM 0 HG11 VAL A 34 -2.329 -13.994 2.228 1.00 74.05 H new ATOM 0 HG12 VAL A 34 -3.445 -15.021 1.297 1.00 74.05 H new ATOM 0 HG13 VAL A 34 -1.759 -15.534 1.544 1.00 74.05 H new ATOM 0 HG21 VAL A 34 -0.536 -12.739 1.080 1.00 32.33 H new ATOM 0 HG22 VAL A 34 0.107 -14.228 0.348 1.00 32.33 H new ATOM 0 HG23 VAL A 34 -0.349 -12.853 -0.686 1.00 32.33 H new ATOM 468 N ILE A 35 -4.493 -14.654 -1.535 1.00 20.51 N ATOM 469 CA ILE A 35 -5.883 -15.085 -1.625 1.00 11.12 C ATOM 470 C ILE A 35 -6.042 -16.221 -2.630 1.00 1.22 C ATOM 471 O ILE A 35 -6.769 -17.184 -2.386 1.00 21.22 O ATOM 472 CB ILE A 35 -6.807 -13.923 -2.031 1.00 5.43 C ATOM 473 CG1 ILE A 35 -6.707 -12.784 -1.013 1.00 65.22 C ATOM 474 CG2 ILE A 35 -8.245 -14.406 -2.153 1.00 13.35 C ATOM 475 CD1 ILE A 35 -7.296 -11.481 -1.506 1.00 3.31 C ATOM 0 H ILE A 35 -4.337 -13.678 -1.786 1.00 20.51 H new ATOM 0 HA ILE A 35 -6.169 -15.437 -0.634 1.00 11.12 H new ATOM 0 HB ILE A 35 -6.487 -13.547 -3.003 1.00 5.43 H new ATOM 0 HG12 ILE A 35 -7.217 -13.081 -0.097 1.00 65.22 H new ATOM 0 HG13 ILE A 35 -5.659 -12.626 -0.758 1.00 65.22 H new ATOM 0 HG21 ILE A 35 -8.886 -13.572 -2.441 1.00 13.35 H new ATOM 0 HG22 ILE A 35 -8.303 -15.187 -2.911 1.00 13.35 H new ATOM 0 HG23 ILE A 35 -8.577 -14.805 -1.195 1.00 13.35 H new ATOM 0 HD11 ILE A 35 -7.191 -10.719 -0.734 1.00 3.31 H new ATOM 0 HD12 ILE A 35 -6.770 -11.161 -2.406 1.00 3.31 H new ATOM 0 HD13 ILE A 35 -8.352 -11.623 -1.734 1.00 3.31 H new ATOM 486 N THR A 36 -5.355 -16.103 -3.762 1.00 34.02 N ATOM 487 CA THR A 36 -5.418 -17.119 -4.805 1.00 55.22 C ATOM 488 C THR A 36 -4.870 -18.452 -4.307 1.00 74.31 C ATOM 489 O THR A 36 -5.516 -19.492 -4.447 1.00 61.03 O ATOM 490 CB THR A 36 -4.632 -16.690 -6.058 1.00 41.42 C ATOM 491 OG1 THR A 36 -3.311 -16.275 -5.689 1.00 71.11 O ATOM 492 CG2 THR A 36 -5.342 -15.554 -6.779 1.00 63.44 C ATOM 0 H THR A 36 -4.748 -15.313 -3.980 1.00 34.02 H new ATOM 0 HA THR A 36 -6.469 -17.236 -5.068 1.00 55.22 H new ATOM 0 HB THR A 36 -4.570 -17.545 -6.732 1.00 41.42 H new ATOM 0 HG1 THR A 36 -3.215 -16.318 -4.715 1.00 71.11 H new ATOM 0 HG21 THR A 36 -4.768 -15.268 -7.661 1.00 63.44 H new ATOM 0 HG22 THR A 36 -6.336 -15.881 -7.083 1.00 63.44 H new ATOM 0 HG23 THR A 36 -5.431 -14.698 -6.110 1.00 63.44 H new ATOM 500 N LEU A 37 -3.676 -18.416 -3.725 1.00 21.22 N ATOM 501 CA LEU A 37 -3.041 -19.622 -3.206 1.00 65.23 C ATOM 502 C LEU A 37 -3.925 -20.295 -2.160 1.00 71.21 C ATOM 503 O LEU A 37 -4.171 -21.500 -2.222 1.00 13.35 O ATOM 504 CB LEU A 37 -1.679 -19.283 -2.597 1.00 72.30 C ATOM 505 CG LEU A 37 -0.910 -20.452 -1.981 1.00 20.23 C ATOM 506 CD1 LEU A 37 -0.845 -21.620 -2.954 1.00 11.32 C ATOM 507 CD2 LEU A 37 0.490 -20.014 -1.576 1.00 33.20 C ATOM 0 H LEU A 37 -3.128 -17.564 -3.601 1.00 21.22 H new ATOM 0 HA LEU A 37 -2.899 -20.315 -4.036 1.00 65.23 H new ATOM 0 HB2 LEU A 37 -1.058 -18.834 -3.372 1.00 72.30 H new ATOM 0 HB3 LEU A 37 -1.826 -18.525 -1.828 1.00 72.30 H new ATOM 0 HG LEU A 37 -1.440 -20.780 -1.087 1.00 20.23 H new ATOM 0 HD11 LEU A 37 -0.294 -22.443 -2.498 1.00 11.32 H new ATOM 0 HD12 LEU A 37 -1.856 -21.950 -3.195 1.00 11.32 H new ATOM 0 HD13 LEU A 37 -0.339 -21.306 -3.867 1.00 11.32 H new ATOM 0 HD21 LEU A 37 1.023 -20.858 -1.139 1.00 33.20 H new ATOM 0 HD22 LEU A 37 1.029 -19.660 -2.455 1.00 33.20 H new ATOM 0 HD23 LEU A 37 0.422 -19.210 -0.843 1.00 33.20 H new ATOM 518 N VAL A 38 -4.402 -19.508 -1.201 1.00 72.33 N ATOM 519 CA VAL A 38 -5.261 -20.027 -0.143 1.00 23.54 C ATOM 520 C VAL A 38 -6.478 -20.739 -0.723 1.00 32.44 C ATOM 521 O VAL A 38 -6.754 -21.891 -0.388 1.00 2.11 O ATOM 522 CB VAL A 38 -5.738 -18.903 0.795 1.00 14.45 C ATOM 523 CG1 VAL A 38 -6.688 -19.453 1.848 1.00 43.40 C ATOM 524 CG2 VAL A 38 -4.549 -18.214 1.447 1.00 14.34 C ATOM 0 H VAL A 38 -4.208 -18.509 -1.135 1.00 72.33 H new ATOM 0 HA VAL A 38 -4.664 -20.738 0.428 1.00 23.54 H new ATOM 0 HB VAL A 38 -6.278 -18.164 0.203 1.00 14.45 H new ATOM 0 HG11 VAL A 38 -7.014 -18.644 2.502 1.00 43.40 H new ATOM 0 HG12 VAL A 38 -7.555 -19.897 1.359 1.00 43.40 H new ATOM 0 HG13 VAL A 38 -6.176 -20.213 2.439 1.00 43.40 H new ATOM 0 HG21 VAL A 38 -4.904 -17.422 2.107 1.00 14.34 H new ATOM 0 HG22 VAL A 38 -3.980 -18.941 2.026 1.00 14.34 H new ATOM 0 HG23 VAL A 38 -3.910 -17.784 0.676 1.00 14.34 H new ATOM 534 N MET A 39 -7.201 -20.047 -1.598 1.00 42.10 N ATOM 535 CA MET A 39 -8.388 -20.615 -2.227 1.00 41.14 C ATOM 536 C MET A 39 -8.018 -21.792 -3.123 1.00 74.34 C ATOM 537 O MET A 39 -8.816 -22.709 -3.321 1.00 32.52 O ATOM 538 CB MET A 39 -9.119 -19.547 -3.044 1.00 40.44 C ATOM 539 CG MET A 39 -8.381 -19.139 -4.309 1.00 61.03 C ATOM 540 SD MET A 39 -9.405 -18.162 -5.425 1.00 23.21 S ATOM 541 CE MET A 39 -10.108 -16.973 -4.285 1.00 24.45 C ATOM 0 H MET A 39 -6.986 -19.093 -1.887 1.00 42.10 H new ATOM 0 HA MET A 39 -9.049 -20.975 -1.439 1.00 41.14 H new ATOM 0 HB2 MET A 39 -10.107 -19.921 -3.314 1.00 40.44 H new ATOM 0 HB3 MET A 39 -9.271 -18.665 -2.421 1.00 40.44 H new ATOM 0 HG2 MET A 39 -7.495 -18.565 -4.039 1.00 61.03 H new ATOM 0 HG3 MET A 39 -8.036 -20.033 -4.828 1.00 61.03 H new ATOM 0 HE1 MET A 39 -10.253 -16.021 -4.796 1.00 24.45 H new ATOM 0 HE2 MET A 39 -11.068 -17.340 -3.922 1.00 24.45 H new ATOM 0 HE3 MET A 39 -9.431 -16.833 -3.442 1.00 24.45 H new ATOM 549 N LEU A 40 -6.804 -21.761 -3.662 1.00 30.11 N ATOM 550 CA LEU A 40 -6.329 -22.826 -4.538 1.00 53.22 C ATOM 551 C LEU A 40 -6.530 -24.193 -3.892 1.00 55.11 C ATOM 552 O LEU A 40 -7.063 -25.113 -4.512 1.00 33.01 O ATOM 553 CB LEU A 40 -4.850 -22.619 -4.869 1.00 1.11 C ATOM 554 CG LEU A 40 -4.357 -23.255 -6.170 1.00 71.13 C ATOM 555 CD1 LEU A 40 -4.451 -24.771 -6.091 1.00 11.32 C ATOM 556 CD2 LEU A 40 -5.155 -22.731 -7.355 1.00 2.43 C ATOM 0 H LEU A 40 -6.131 -21.010 -3.508 1.00 30.11 H new ATOM 0 HA LEU A 40 -6.910 -22.791 -5.459 1.00 53.22 H new ATOM 0 HB2 LEU A 40 -4.655 -21.548 -4.915 1.00 1.11 H new ATOM 0 HB3 LEU A 40 -4.255 -23.016 -4.046 1.00 1.11 H new ATOM 0 HG LEU A 40 -3.311 -22.983 -6.312 1.00 71.13 H new ATOM 0 HD11 LEU A 40 -4.096 -25.207 -7.025 1.00 11.32 H new ATOM 0 HD12 LEU A 40 -3.836 -25.131 -5.266 1.00 11.32 H new ATOM 0 HD13 LEU A 40 -5.488 -25.063 -5.925 1.00 11.32 H new ATOM 0 HD21 LEU A 40 -4.791 -23.194 -8.272 1.00 2.43 H new ATOM 0 HD22 LEU A 40 -6.209 -22.974 -7.220 1.00 2.43 H new ATOM 0 HD23 LEU A 40 -5.037 -21.649 -7.423 1.00 2.43 H new ATOM 567 N LYS A 41 -6.101 -24.319 -2.640 1.00 13.52 N ATOM 568 CA LYS A 41 -6.236 -25.572 -1.907 1.00 53.00 C ATOM 569 C LYS A 41 -7.705 -25.931 -1.709 1.00 2.31 C ATOM 570 O LYS A 41 -8.156 -26.997 -2.125 1.00 33.41 O ATOM 571 CB LYS A 41 -5.537 -25.469 -0.549 1.00 32.35 C ATOM 572 CG LYS A 41 -4.078 -25.059 -0.645 1.00 30.34 C ATOM 573 CD LYS A 41 -3.293 -25.504 0.577 1.00 53.41 C ATOM 574 CE LYS A 41 -3.462 -24.530 1.734 1.00 34.42 C ATOM 575 NZ LYS A 41 -2.620 -23.314 1.563 1.00 62.14 N ATOM 0 H LYS A 41 -5.657 -23.568 -2.112 1.00 13.52 H new ATOM 0 HA LYS A 41 -5.764 -26.360 -2.493 1.00 53.00 H new ATOM 0 HB2 LYS A 41 -6.069 -24.746 0.070 1.00 32.35 H new ATOM 0 HB3 LYS A 41 -5.602 -26.432 -0.042 1.00 32.35 H new ATOM 0 HG2 LYS A 41 -3.635 -25.493 -1.541 1.00 30.34 H new ATOM 0 HG3 LYS A 41 -4.009 -23.976 -0.748 1.00 30.34 H new ATOM 0 HD2 LYS A 41 -3.626 -26.496 0.883 1.00 53.41 H new ATOM 0 HD3 LYS A 41 -2.237 -25.587 0.322 1.00 53.41 H new ATOM 0 HE2 LYS A 41 -4.509 -24.238 1.813 1.00 34.42 H new ATOM 0 HE3 LYS A 41 -3.198 -25.026 2.668 1.00 34.42 H new ATOM 0 HZ1 LYS A 41 -2.738 -22.691 2.388 1.00 62.14 H new ATOM 0 HZ2 LYS A 41 -1.621 -23.592 1.479 1.00 62.14 H new ATOM 0 HZ3 LYS A 41 -2.912 -22.808 0.703 1.00 62.14 H new ATOM 585 N LYS A 42 -8.449 -25.031 -1.073 1.00 53.43 N ATOM 586 CA LYS A 42 -9.868 -25.251 -0.821 1.00 1.11 C ATOM 587 C LYS A 42 -10.538 -23.971 -0.332 1.00 15.32 C ATOM 588 O LYS A 42 -11.395 -23.407 -1.013 1.00 11.32 O ATOM 589 CB LYS A 42 -10.057 -26.366 0.210 1.00 25.31 C ATOM 590 CG LYS A 42 -11.503 -26.802 0.374 1.00 22.14 C ATOM 591 CD LYS A 42 -12.229 -25.955 1.405 1.00 3.41 C ATOM 592 CE LYS A 42 -13.527 -26.608 1.852 1.00 31.54 C ATOM 593 NZ LYS A 42 -14.382 -25.670 2.630 1.00 22.32 N ATOM 0 H LYS A 42 -8.092 -24.142 -0.723 1.00 53.43 H new ATOM 0 HA LYS A 42 -10.337 -25.550 -1.759 1.00 1.11 H new ATOM 0 HB2 LYS A 42 -9.457 -27.227 -0.084 1.00 25.31 H new ATOM 0 HB3 LYS A 42 -9.677 -26.027 1.174 1.00 25.31 H new ATOM 0 HG2 LYS A 42 -12.017 -26.729 -0.585 1.00 22.14 H new ATOM 0 HG3 LYS A 42 -11.536 -27.849 0.674 1.00 22.14 H new ATOM 0 HD2 LYS A 42 -11.583 -25.799 2.269 1.00 3.41 H new ATOM 0 HD3 LYS A 42 -12.441 -24.972 0.985 1.00 3.41 H new ATOM 0 HE2 LYS A 42 -14.076 -26.960 0.978 1.00 31.54 H new ATOM 0 HE3 LYS A 42 -13.302 -27.484 2.461 1.00 31.54 H new ATOM 0 HZ1 LYS A 42 -15.257 -26.154 2.916 1.00 22.32 H new ATOM 0 HZ2 LYS A 42 -13.869 -25.354 3.477 1.00 22.32 H new ATOM 0 HZ3 LYS A 42 -14.619 -24.846 2.041 1.00 22.32 H new ATOM 603 N LYS A 43 -10.142 -23.517 0.852 1.00 13.11 N ATOM 604 CA LYS A 43 -10.701 -22.302 1.433 1.00 4.31 C ATOM 605 C LYS A 43 -9.747 -21.125 1.256 1.00 52.14 C ATOM 606 O LYS A 43 -10.051 -20.168 0.544 1.00 50.34 O ATOM 607 CB LYS A 43 -11.000 -22.512 2.919 1.00 34.02 C ATOM 608 CG LYS A 43 -11.731 -21.347 3.563 1.00 52.14 C ATOM 609 CD LYS A 43 -11.668 -21.420 5.079 1.00 72.05 C ATOM 610 CE LYS A 43 -12.573 -22.515 5.624 1.00 3.14 C ATOM 611 NZ LYS A 43 -12.822 -22.354 7.083 1.00 72.43 N ATOM 0 H LYS A 43 -9.435 -23.973 1.429 1.00 13.11 H new ATOM 0 HA LYS A 43 -11.631 -22.075 0.911 1.00 4.31 H new ATOM 0 HB2 LYS A 43 -11.599 -23.415 3.036 1.00 34.02 H new ATOM 0 HB3 LYS A 43 -10.063 -22.680 3.449 1.00 34.02 H new ATOM 0 HG2 LYS A 43 -11.292 -20.409 3.224 1.00 52.14 H new ATOM 0 HG3 LYS A 43 -12.772 -21.346 3.241 1.00 52.14 H new ATOM 0 HD2 LYS A 43 -10.641 -21.606 5.393 1.00 72.05 H new ATOM 0 HD3 LYS A 43 -11.962 -20.460 5.503 1.00 72.05 H new ATOM 0 HE2 LYS A 43 -13.523 -22.500 5.090 1.00 3.14 H new ATOM 0 HE3 LYS A 43 -12.118 -23.488 5.438 1.00 3.14 H new ATOM 0 HZ1 LYS A 43 -13.443 -23.119 7.416 1.00 72.43 H new ATOM 0 HZ2 LYS A 43 -11.918 -22.393 7.596 1.00 72.43 H new ATOM 0 HZ3 LYS A 43 -13.280 -21.437 7.258 1.00 72.43 H new TER 621 LYS A 43