USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 313 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 8 THR OG1 : rot 180:sc= 0.325 USER MOD Set 1.2: A 11 GLN : amide:sc= -0.241 K(o=0.084,f=-8.8!) USER MOD Single : A 4 TYR OH : rot 120:sc= 0.0419 USER MOD Single : A 5 SER OG : rot 180:sc= 0.019 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot -41:sc= -0.54 USER MOD Single : A 18 LYS NZ :NH3+ 166:sc= -0.029 (180deg=-0.228) USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=-0.18) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -157:sc= -0.0463 (180deg=-0.309) USER MOD Single : A 28 ASN : amide:sc= -0.149 X(o=-0.15,f=0) USER MOD Single : A 32 GLN : amide:sc= -0.265 K(o=-0.27,f=-2.6!) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 24 N ASP A 3 -1.455 8.864 4.228 1.00 0.00 N ATOM 25 CA ASP A 3 -0.252 8.662 5.029 1.00 0.00 C ATOM 26 C ASP A 3 0.674 7.630 4.390 1.00 0.00 C ATOM 27 O ASP A 3 1.874 7.607 4.664 1.00 0.00 O ATOM 28 CB ASP A 3 -0.628 8.217 6.444 1.00 0.00 C ATOM 29 CG ASP A 3 -1.000 9.384 7.336 1.00 0.00 C ATOM 30 OD1 ASP A 3 -0.609 9.373 8.523 1.00 0.00 O ATOM 31 OD2 ASP A 3 -1.683 10.310 6.850 1.00 0.00 O ATOM 0 HA ASP A 3 0.280 9.612 5.078 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -1.465 7.521 6.393 1.00 0.00 H new ATOM 0 HB3 ASP A 3 0.209 7.677 6.887 1.00 0.00 H new ATOM 36 N TYR A 4 0.113 6.774 3.538 1.00 0.00 N ATOM 37 CA TYR A 4 0.895 5.741 2.865 1.00 0.00 C ATOM 38 C TYR A 4 2.079 6.349 2.118 1.00 0.00 C ATOM 39 O TYR A 4 3.209 5.876 2.238 1.00 0.00 O ATOM 40 CB TYR A 4 0.013 4.959 1.890 1.00 0.00 C ATOM 41 CG TYR A 4 -1.172 4.289 2.547 1.00 0.00 C ATOM 42 CD1 TYR A 4 -1.011 3.504 3.682 1.00 0.00 C ATOM 43 CD2 TYR A 4 -2.453 4.439 2.030 1.00 0.00 C ATOM 44 CE1 TYR A 4 -2.092 2.890 4.284 1.00 0.00 C ATOM 45 CE2 TYR A 4 -3.539 3.830 2.626 1.00 0.00 C ATOM 46 CZ TYR A 4 -3.354 3.055 3.752 1.00 0.00 C ATOM 47 OH TYR A 4 -4.433 2.445 4.349 1.00 0.00 O ATOM 0 H TYR A 4 -0.878 6.776 3.298 1.00 0.00 H new ATOM 0 HA TYR A 4 1.279 5.062 3.626 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -0.347 5.637 1.116 1.00 0.00 H new ATOM 0 HB3 TYR A 4 0.619 4.201 1.394 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -0.024 3.372 4.101 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -2.602 5.042 1.147 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -1.950 2.284 5.167 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -4.528 3.960 2.213 1.00 0.00 H new ATOM 0 HH TYR A 4 -5.078 3.126 4.632 1.00 0.00 H new ATOM 57 N SER A 5 1.811 7.398 1.348 1.00 0.00 N ATOM 58 CA SER A 5 2.855 8.071 0.583 1.00 0.00 C ATOM 59 C SER A 5 3.957 8.593 1.501 1.00 0.00 C ATOM 60 O SER A 5 5.095 8.785 1.073 1.00 0.00 O ATOM 61 CB SER A 5 2.260 9.224 -0.226 1.00 0.00 C ATOM 62 OG SER A 5 1.303 9.941 0.534 1.00 0.00 O ATOM 0 H SER A 5 0.880 7.801 1.237 1.00 0.00 H new ATOM 0 HA SER A 5 3.293 7.344 -0.101 1.00 0.00 H new ATOM 0 HB2 SER A 5 3.056 9.898 -0.543 1.00 0.00 H new ATOM 0 HB3 SER A 5 1.793 8.834 -1.130 1.00 0.00 H new ATOM 0 HG SER A 5 0.939 10.674 -0.006 1.00 0.00 H new ATOM 68 N SER A 6 3.612 8.825 2.764 1.00 0.00 N ATOM 69 CA SER A 6 4.572 9.328 3.739 1.00 0.00 C ATOM 70 C SER A 6 5.493 8.215 4.235 1.00 0.00 C ATOM 71 O SER A 6 6.582 8.480 4.742 1.00 0.00 O ATOM 72 CB SER A 6 3.841 9.963 4.924 1.00 0.00 C ATOM 73 OG SER A 6 4.549 11.088 5.417 1.00 0.00 O ATOM 0 H SER A 6 2.674 8.672 3.136 1.00 0.00 H new ATOM 0 HA SER A 6 5.183 10.083 3.246 1.00 0.00 H new ATOM 0 HB2 SER A 6 2.840 10.265 4.618 1.00 0.00 H new ATOM 0 HB3 SER A 6 3.723 9.227 5.719 1.00 0.00 H new ATOM 0 HG SER A 6 4.061 11.477 6.173 1.00 0.00 H new ATOM 79 N LEU A 7 5.051 6.968 4.087 1.00 0.00 N ATOM 80 CA LEU A 7 5.844 5.824 4.523 1.00 0.00 C ATOM 81 C LEU A 7 6.834 5.402 3.442 1.00 0.00 C ATOM 82 O LEU A 7 6.645 5.699 2.262 1.00 0.00 O ATOM 83 CB LEU A 7 4.936 4.643 4.880 1.00 0.00 C ATOM 84 CG LEU A 7 3.616 5.018 5.557 1.00 0.00 C ATOM 85 CD1 LEU A 7 2.688 3.814 5.619 1.00 0.00 C ATOM 86 CD2 LEU A 7 3.872 5.568 6.952 1.00 0.00 C ATOM 0 H LEU A 7 4.152 6.726 3.670 1.00 0.00 H new ATOM 0 HA LEU A 7 6.402 6.125 5.410 1.00 0.00 H new ATOM 0 HB2 LEU A 7 4.714 4.088 3.969 1.00 0.00 H new ATOM 0 HB3 LEU A 7 5.485 3.969 5.538 1.00 0.00 H new ATOM 0 HG LEU A 7 3.132 5.794 4.964 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.754 4.099 6.104 1.00 0.00 H new ATOM 0 HD12 LEU A 7 2.480 3.463 4.608 1.00 0.00 H new ATOM 0 HD13 LEU A 7 3.164 3.017 6.190 1.00 0.00 H new ATOM 0 HD21 LEU A 7 2.923 5.830 7.420 1.00 0.00 H new ATOM 0 HD22 LEU A 7 4.377 4.812 7.554 1.00 0.00 H new ATOM 0 HD23 LEU A 7 4.500 6.456 6.883 1.00 0.00 H new ATOM 98 N THR A 8 7.887 4.707 3.854 1.00 0.00 N ATOM 99 CA THR A 8 8.907 4.238 2.926 1.00 0.00 C ATOM 100 C THR A 8 8.404 3.037 2.136 1.00 0.00 C ATOM 101 O THR A 8 7.354 2.475 2.448 1.00 0.00 O ATOM 102 CB THR A 8 10.180 3.856 3.682 1.00 0.00 C ATOM 103 OG1 THR A 8 10.006 2.621 4.356 1.00 0.00 O ATOM 104 CG2 THR A 8 10.603 4.885 4.707 1.00 0.00 C ATOM 0 H THR A 8 8.057 4.455 4.828 1.00 0.00 H new ATOM 0 HA THR A 8 9.131 5.049 2.233 1.00 0.00 H new ATOM 0 HB THR A 8 10.959 3.788 2.923 1.00 0.00 H new ATOM 0 HG1 THR A 8 10.830 2.390 4.834 1.00 0.00 H new ATOM 0 HG21 THR A 8 11.513 4.550 5.205 1.00 0.00 H new ATOM 0 HG22 THR A 8 10.791 5.837 4.211 1.00 0.00 H new ATOM 0 HG23 THR A 8 9.810 5.011 5.445 1.00 0.00 H new ATOM 112 N VAL A 9 9.160 2.639 1.120 1.00 0.00 N ATOM 113 CA VAL A 9 8.785 1.493 0.302 1.00 0.00 C ATOM 114 C VAL A 9 8.719 0.234 1.155 1.00 0.00 C ATOM 115 O VAL A 9 7.805 -0.578 1.015 1.00 0.00 O ATOM 116 CB VAL A 9 9.776 1.273 -0.857 1.00 0.00 C ATOM 117 CG1 VAL A 9 9.297 0.152 -1.766 1.00 0.00 C ATOM 118 CG2 VAL A 9 9.972 2.560 -1.644 1.00 0.00 C ATOM 0 H VAL A 9 10.032 3.090 0.844 1.00 0.00 H new ATOM 0 HA VAL A 9 7.803 1.703 -0.121 1.00 0.00 H new ATOM 0 HB VAL A 9 10.738 0.981 -0.436 1.00 0.00 H new ATOM 0 HG11 VAL A 9 10.010 0.012 -2.578 1.00 0.00 H new ATOM 0 HG12 VAL A 9 9.214 -0.771 -1.193 1.00 0.00 H new ATOM 0 HG13 VAL A 9 8.322 0.410 -2.180 1.00 0.00 H new ATOM 0 HG21 VAL A 9 10.675 2.385 -2.458 1.00 0.00 H new ATOM 0 HG22 VAL A 9 9.016 2.885 -2.054 1.00 0.00 H new ATOM 0 HG23 VAL A 9 10.366 3.333 -0.985 1.00 0.00 H new ATOM 128 N VAL A 10 9.690 0.087 2.052 1.00 0.00 N ATOM 129 CA VAL A 10 9.735 -1.064 2.941 1.00 0.00 C ATOM 130 C VAL A 10 8.540 -1.050 3.886 1.00 0.00 C ATOM 131 O VAL A 10 7.922 -2.084 4.140 1.00 0.00 O ATOM 132 CB VAL A 10 11.034 -1.090 3.769 1.00 0.00 C ATOM 133 CG1 VAL A 10 11.155 -2.398 4.534 1.00 0.00 C ATOM 134 CG2 VAL A 10 12.243 -0.874 2.871 1.00 0.00 C ATOM 0 H VAL A 10 10.454 0.751 2.180 1.00 0.00 H new ATOM 0 HA VAL A 10 9.703 -1.957 2.317 1.00 0.00 H new ATOM 0 HB VAL A 10 10.998 -0.276 4.493 1.00 0.00 H new ATOM 0 HG11 VAL A 10 12.079 -2.397 5.113 1.00 0.00 H new ATOM 0 HG12 VAL A 10 10.305 -2.505 5.208 1.00 0.00 H new ATOM 0 HG13 VAL A 10 11.168 -3.231 3.831 1.00 0.00 H new ATOM 0 HG21 VAL A 10 13.152 -0.895 3.473 1.00 0.00 H new ATOM 0 HG22 VAL A 10 12.285 -1.664 2.122 1.00 0.00 H new ATOM 0 HG23 VAL A 10 12.159 0.093 2.374 1.00 0.00 H new ATOM 144 N GLN A 11 8.213 0.136 4.394 1.00 0.00 N ATOM 145 CA GLN A 11 7.082 0.289 5.299 1.00 0.00 C ATOM 146 C GLN A 11 5.782 -0.033 4.575 1.00 0.00 C ATOM 147 O GLN A 11 4.948 -0.788 5.076 1.00 0.00 O ATOM 148 CB GLN A 11 7.034 1.712 5.858 1.00 0.00 C ATOM 149 CG GLN A 11 7.843 1.893 7.132 1.00 0.00 C ATOM 150 CD GLN A 11 8.084 3.352 7.468 1.00 0.00 C ATOM 151 OE1 GLN A 11 8.116 4.207 6.582 1.00 0.00 O ATOM 152 NE2 GLN A 11 8.257 3.644 8.751 1.00 0.00 N ATOM 0 H GLN A 11 8.715 1.001 4.194 1.00 0.00 H new ATOM 0 HA GLN A 11 7.205 -0.407 6.129 1.00 0.00 H new ATOM 0 HB2 GLN A 11 7.404 2.403 5.101 1.00 0.00 H new ATOM 0 HB3 GLN A 11 5.996 1.981 6.055 1.00 0.00 H new ATOM 0 HG2 GLN A 11 7.321 1.415 7.961 1.00 0.00 H new ATOM 0 HG3 GLN A 11 8.802 1.386 7.024 1.00 0.00 H new ATOM 0 HE21 GLN A 11 8.222 2.904 9.452 1.00 0.00 H new ATOM 0 HE22 GLN A 11 8.424 4.609 9.036 1.00 0.00 H new ATOM 161 N LEU A 12 5.622 0.537 3.384 1.00 0.00 N ATOM 162 CA LEU A 12 4.430 0.303 2.581 1.00 0.00 C ATOM 163 C LEU A 12 4.310 -1.175 2.227 1.00 0.00 C ATOM 164 O LEU A 12 3.219 -1.744 2.250 1.00 0.00 O ATOM 165 CB LEU A 12 4.479 1.145 1.305 1.00 0.00 C ATOM 166 CG LEU A 12 3.885 2.547 1.434 1.00 0.00 C ATOM 167 CD1 LEU A 12 4.177 3.367 0.187 1.00 0.00 C ATOM 168 CD2 LEU A 12 2.387 2.469 1.685 1.00 0.00 C ATOM 0 H LEU A 12 6.303 1.164 2.956 1.00 0.00 H new ATOM 0 HA LEU A 12 3.556 0.595 3.164 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.517 1.235 0.986 1.00 0.00 H new ATOM 0 HB3 LEU A 12 3.948 0.613 0.516 1.00 0.00 H new ATOM 0 HG LEU A 12 4.351 3.042 2.286 1.00 0.00 H new ATOM 0 HD11 LEU A 12 3.746 4.362 0.297 1.00 0.00 H new ATOM 0 HD12 LEU A 12 5.255 3.451 0.051 1.00 0.00 H new ATOM 0 HD13 LEU A 12 3.739 2.876 -0.682 1.00 0.00 H new ATOM 0 HD21 LEU A 12 1.980 3.476 1.774 1.00 0.00 H new ATOM 0 HD22 LEU A 12 1.905 1.955 0.853 1.00 0.00 H new ATOM 0 HD23 LEU A 12 2.201 1.919 2.608 1.00 0.00 H new ATOM 180 N LYS A 13 5.444 -1.791 1.908 1.00 0.00 N ATOM 181 CA LYS A 13 5.472 -3.205 1.555 1.00 0.00 C ATOM 182 C LYS A 13 4.992 -4.058 2.724 1.00 0.00 C ATOM 183 O LYS A 13 4.260 -5.029 2.538 1.00 0.00 O ATOM 184 CB LYS A 13 6.887 -3.621 1.144 1.00 0.00 C ATOM 185 CG LYS A 13 7.000 -4.034 -0.315 1.00 0.00 C ATOM 186 CD LYS A 13 7.876 -5.265 -0.481 1.00 0.00 C ATOM 187 CE LYS A 13 8.774 -5.149 -1.701 1.00 0.00 C ATOM 188 NZ LYS A 13 9.608 -6.367 -1.896 1.00 0.00 N ATOM 0 H LYS A 13 6.355 -1.333 1.887 1.00 0.00 H new ATOM 0 HA LYS A 13 4.800 -3.363 0.712 1.00 0.00 H new ATOM 0 HB2 LYS A 13 7.570 -2.792 1.332 1.00 0.00 H new ATOM 0 HB3 LYS A 13 7.210 -4.450 1.774 1.00 0.00 H new ATOM 0 HG2 LYS A 13 6.006 -4.237 -0.714 1.00 0.00 H new ATOM 0 HG3 LYS A 13 7.415 -3.210 -0.896 1.00 0.00 H new ATOM 0 HD2 LYS A 13 8.488 -5.400 0.411 1.00 0.00 H new ATOM 0 HD3 LYS A 13 7.247 -6.151 -0.574 1.00 0.00 H new ATOM 0 HE2 LYS A 13 8.162 -4.983 -2.587 1.00 0.00 H new ATOM 0 HE3 LYS A 13 9.422 -4.279 -1.593 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 10.206 -6.247 -2.738 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 10.211 -6.512 -1.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 8.990 -7.194 -2.025 1.00 0.00 H new ATOM 202 N ASP A 14 5.403 -3.681 3.932 1.00 0.00 N ATOM 203 CA ASP A 14 5.008 -4.407 5.132 1.00 0.00 C ATOM 204 C ASP A 14 3.502 -4.308 5.337 1.00 0.00 C ATOM 205 O ASP A 14 2.839 -5.299 5.645 1.00 0.00 O ATOM 206 CB ASP A 14 5.745 -3.857 6.355 1.00 0.00 C ATOM 207 CG ASP A 14 6.801 -4.814 6.872 1.00 0.00 C ATOM 208 OD1 ASP A 14 7.202 -4.678 8.047 1.00 0.00 O ATOM 209 OD2 ASP A 14 7.228 -5.700 6.101 1.00 0.00 O ATOM 0 H ASP A 14 6.008 -2.878 4.104 1.00 0.00 H new ATOM 0 HA ASP A 14 5.276 -5.456 5.007 1.00 0.00 H new ATOM 0 HB2 ASP A 14 6.214 -2.908 6.097 1.00 0.00 H new ATOM 0 HB3 ASP A 14 5.025 -3.652 7.148 1.00 0.00 H new ATOM 214 N LEU A 15 2.967 -3.105 5.154 1.00 0.00 N ATOM 215 CA LEU A 15 1.537 -2.873 5.309 1.00 0.00 C ATOM 216 C LEU A 15 0.750 -3.743 4.338 1.00 0.00 C ATOM 217 O LEU A 15 -0.294 -4.297 4.686 1.00 0.00 O ATOM 218 CB LEU A 15 1.211 -1.397 5.077 1.00 0.00 C ATOM 219 CG LEU A 15 1.279 -0.515 6.325 1.00 0.00 C ATOM 220 CD1 LEU A 15 1.102 0.949 5.954 1.00 0.00 C ATOM 221 CD2 LEU A 15 0.227 -0.941 7.337 1.00 0.00 C ATOM 0 H LEU A 15 3.503 -2.276 4.898 1.00 0.00 H new ATOM 0 HA LEU A 15 1.251 -3.140 6.327 1.00 0.00 H new ATOM 0 HB2 LEU A 15 1.902 -1.001 4.333 1.00 0.00 H new ATOM 0 HB3 LEU A 15 0.209 -1.324 4.653 1.00 0.00 H new ATOM 0 HG LEU A 15 2.262 -0.637 6.780 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.153 1.561 6.854 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.893 1.248 5.266 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.133 1.088 5.475 1.00 0.00 H new ATOM 0 HD21 LEU A 15 0.290 -0.303 8.218 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.764 -0.849 6.892 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.400 -1.978 7.627 1.00 0.00 H new ATOM 233 N LEU A 16 1.264 -3.865 3.120 1.00 0.00 N ATOM 234 CA LEU A 16 0.621 -4.674 2.096 1.00 0.00 C ATOM 235 C LEU A 16 0.612 -6.141 2.507 1.00 0.00 C ATOM 236 O LEU A 16 -0.390 -6.837 2.348 1.00 0.00 O ATOM 237 CB LEU A 16 1.346 -4.504 0.761 1.00 0.00 C ATOM 238 CG LEU A 16 1.053 -3.196 0.025 1.00 0.00 C ATOM 239 CD1 LEU A 16 2.014 -3.012 -1.138 1.00 0.00 C ATOM 240 CD2 LEU A 16 -0.389 -3.170 -0.462 1.00 0.00 C ATOM 0 H LEU A 16 2.127 -3.412 2.818 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.410 -4.339 1.982 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.420 -4.571 0.937 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.077 -5.337 0.111 1.00 0.00 H new ATOM 0 HG LEU A 16 1.195 -2.369 0.721 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.791 -2.076 -1.650 1.00 0.00 H new ATOM 0 HD12 LEU A 16 3.037 -2.985 -0.764 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.904 -3.842 -1.836 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.580 -2.232 -0.983 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.558 -4.005 -1.142 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -1.063 -3.255 0.391 1.00 0.00 H new ATOM 252 N THR A 17 1.734 -6.605 3.049 1.00 0.00 N ATOM 253 CA THR A 17 1.847 -7.988 3.493 1.00 0.00 C ATOM 254 C THR A 17 0.785 -8.287 4.542 1.00 0.00 C ATOM 255 O THR A 17 0.139 -9.335 4.512 1.00 0.00 O ATOM 256 CB THR A 17 3.242 -8.259 4.061 1.00 0.00 C ATOM 257 OG1 THR A 17 4.129 -7.200 3.744 1.00 0.00 O ATOM 258 CG2 THR A 17 3.859 -9.541 3.547 1.00 0.00 C ATOM 0 H THR A 17 2.575 -6.045 3.191 1.00 0.00 H new ATOM 0 HA THR A 17 1.692 -8.642 2.635 1.00 0.00 H new ATOM 0 HB THR A 17 3.101 -8.348 5.138 1.00 0.00 H new ATOM 0 HG1 THR A 17 3.970 -6.905 2.823 1.00 0.00 H new ATOM 0 HG21 THR A 17 4.847 -9.672 3.989 1.00 0.00 H new ATOM 0 HG22 THR A 17 3.225 -10.385 3.819 1.00 0.00 H new ATOM 0 HG23 THR A 17 3.951 -9.491 2.462 1.00 0.00 H new ATOM 266 N LYS A 18 0.602 -7.346 5.462 1.00 0.00 N ATOM 267 CA LYS A 18 -0.393 -7.491 6.515 1.00 0.00 C ATOM 268 C LYS A 18 -1.800 -7.433 5.929 1.00 0.00 C ATOM 269 O LYS A 18 -2.726 -8.060 6.444 1.00 0.00 O ATOM 270 CB LYS A 18 -0.213 -6.394 7.569 1.00 0.00 C ATOM 271 CG LYS A 18 0.112 -6.929 8.953 1.00 0.00 C ATOM 272 CD LYS A 18 0.359 -5.802 9.942 1.00 0.00 C ATOM 273 CE LYS A 18 0.749 -6.337 11.311 1.00 0.00 C ATOM 274 NZ LYS A 18 2.048 -7.063 11.274 1.00 0.00 N ATOM 0 H LYS A 18 1.131 -6.475 5.499 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.255 -8.461 6.992 1.00 0.00 H new ATOM 0 HB2 LYS A 18 0.585 -5.723 7.251 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.125 -5.800 7.623 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -0.711 -7.551 9.306 1.00 0.00 H new ATOM 0 HG3 LYS A 18 0.994 -7.567 8.900 1.00 0.00 H new ATOM 0 HD2 LYS A 18 1.149 -5.153 9.565 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.540 -5.191 10.031 1.00 0.00 H new ATOM 0 HE2 LYS A 18 0.815 -5.510 12.018 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.031 -7.006 11.675 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 2.395 -7.204 12.244 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 1.916 -7.987 10.816 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 2.742 -6.506 10.736 1.00 0.00 H new ATOM 288 N ARG A 19 -1.952 -6.673 4.847 1.00 0.00 N ATOM 289 CA ARG A 19 -3.246 -6.529 4.188 1.00 0.00 C ATOM 290 C ARG A 19 -3.454 -7.608 3.122 1.00 0.00 C ATOM 291 O ARG A 19 -4.525 -7.697 2.523 1.00 0.00 O ATOM 292 CB ARG A 19 -3.357 -5.140 3.552 1.00 0.00 C ATOM 293 CG ARG A 19 -4.262 -4.191 4.319 1.00 0.00 C ATOM 294 CD ARG A 19 -3.471 -3.332 5.294 1.00 0.00 C ATOM 295 NE ARG A 19 -3.944 -1.951 5.315 1.00 0.00 N ATOM 296 CZ ARG A 19 -5.038 -1.551 5.960 1.00 0.00 C ATOM 297 NH1 ARG A 19 -5.774 -2.424 6.637 1.00 0.00 N ATOM 298 NH2 ARG A 19 -5.397 -0.275 5.929 1.00 0.00 N ATOM 0 H ARG A 19 -1.195 -6.148 4.409 1.00 0.00 H new ATOM 0 HA ARG A 19 -4.023 -6.647 4.944 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -2.362 -4.702 3.481 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -3.733 -5.244 2.534 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -4.796 -3.550 3.618 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -5.013 -4.763 4.863 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -3.547 -3.756 6.295 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -2.416 -3.350 5.020 1.00 0.00 H new ATOM 0 HE ARG A 19 -3.405 -1.251 4.805 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -5.502 -3.407 6.665 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -6.611 -2.112 7.129 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -4.835 0.400 5.411 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -6.235 0.031 6.423 1.00 0.00 H new ATOM 312 N ASN A 20 -2.429 -8.426 2.893 1.00 0.00 N ATOM 313 CA ASN A 20 -2.508 -9.496 1.903 1.00 0.00 C ATOM 314 C ASN A 20 -2.700 -8.930 0.500 1.00 0.00 C ATOM 315 O ASN A 20 -3.515 -9.429 -0.277 1.00 0.00 O ATOM 316 CB ASN A 20 -3.651 -10.456 2.243 1.00 0.00 C ATOM 317 CG ASN A 20 -3.246 -11.494 3.272 1.00 0.00 C ATOM 318 OD1 ASN A 20 -2.735 -11.161 4.341 1.00 0.00 O ATOM 319 ND2 ASN A 20 -3.474 -12.764 2.954 1.00 0.00 N ATOM 0 H ASN A 20 -1.535 -8.368 3.380 1.00 0.00 H new ATOM 0 HA ASN A 20 -1.566 -10.045 1.926 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -4.500 -9.886 2.620 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -3.982 -10.959 1.334 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -3.223 -13.506 3.607 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -3.900 -12.997 2.057 1.00 0.00 H new ATOM 326 N LEU A 21 -1.943 -7.886 0.180 1.00 0.00 N ATOM 327 CA LEU A 21 -2.028 -7.252 -1.131 1.00 0.00 C ATOM 328 C LEU A 21 -0.742 -7.471 -1.924 1.00 0.00 C ATOM 329 O LEU A 21 0.344 -7.565 -1.352 1.00 0.00 O ATOM 330 CB LEU A 21 -2.300 -5.755 -0.979 1.00 0.00 C ATOM 331 CG LEU A 21 -3.702 -5.399 -0.483 1.00 0.00 C ATOM 332 CD1 LEU A 21 -3.887 -3.890 -0.444 1.00 0.00 C ATOM 333 CD2 LEU A 21 -4.759 -6.045 -1.367 1.00 0.00 C ATOM 0 H LEU A 21 -1.263 -7.461 0.811 1.00 0.00 H new ATOM 0 HA LEU A 21 -2.853 -7.710 -1.677 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.569 -5.337 -0.287 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.139 -5.272 -1.943 1.00 0.00 H new ATOM 0 HG LEU A 21 -3.818 -5.785 0.530 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -4.890 -3.656 -0.089 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -3.152 -3.451 0.230 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -3.752 -3.481 -1.445 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -5.751 -5.781 -1.000 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -4.644 -5.689 -2.391 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -4.640 -7.128 -1.344 1.00 0.00 H new ATOM 345 N SER A 22 -0.874 -7.552 -3.244 1.00 0.00 N ATOM 346 CA SER A 22 0.276 -7.760 -4.117 1.00 0.00 C ATOM 347 C SER A 22 1.298 -6.638 -3.952 1.00 0.00 C ATOM 348 O SER A 22 0.975 -5.462 -4.116 1.00 0.00 O ATOM 349 CB SER A 22 -0.172 -7.846 -5.577 1.00 0.00 C ATOM 350 OG SER A 22 0.925 -8.106 -6.435 1.00 0.00 O ATOM 0 H SER A 22 -1.766 -7.477 -3.733 1.00 0.00 H new ATOM 0 HA SER A 22 0.748 -8.701 -3.833 1.00 0.00 H new ATOM 0 HB2 SER A 22 -0.917 -8.634 -5.686 1.00 0.00 H new ATOM 0 HB3 SER A 22 -0.652 -6.912 -5.869 1.00 0.00 H new ATOM 0 HG SER A 22 0.610 -8.158 -7.362 1.00 0.00 H new ATOM 356 N VAL A 23 2.530 -7.013 -3.624 1.00 0.00 N ATOM 357 CA VAL A 23 3.600 -6.039 -3.435 1.00 0.00 C ATOM 358 C VAL A 23 4.583 -6.054 -4.603 1.00 0.00 C ATOM 359 O VAL A 23 5.712 -5.581 -4.479 1.00 0.00 O ATOM 360 CB VAL A 23 4.373 -6.303 -2.129 1.00 0.00 C ATOM 361 CG1 VAL A 23 3.478 -6.067 -0.921 1.00 0.00 C ATOM 362 CG2 VAL A 23 4.936 -7.716 -2.117 1.00 0.00 C ATOM 0 H VAL A 23 2.812 -7.983 -3.484 1.00 0.00 H new ATOM 0 HA VAL A 23 3.124 -5.060 -3.381 1.00 0.00 H new ATOM 0 HB VAL A 23 5.208 -5.604 -2.075 1.00 0.00 H new ATOM 0 HG11 VAL A 23 4.041 -6.258 -0.008 1.00 0.00 H new ATOM 0 HG12 VAL A 23 3.130 -5.034 -0.923 1.00 0.00 H new ATOM 0 HG13 VAL A 23 2.621 -6.739 -0.966 1.00 0.00 H new ATOM 0 HG21 VAL A 23 5.479 -7.884 -1.187 1.00 0.00 H new ATOM 0 HG22 VAL A 23 4.119 -8.434 -2.195 1.00 0.00 H new ATOM 0 HG23 VAL A 23 5.614 -7.845 -2.961 1.00 0.00 H new ATOM 372 N GLY A 24 4.150 -6.601 -5.736 1.00 0.00 N ATOM 373 CA GLY A 24 5.012 -6.664 -6.903 1.00 0.00 C ATOM 374 C GLY A 24 4.893 -5.438 -7.790 1.00 0.00 C ATOM 375 O GLY A 24 5.382 -5.436 -8.921 1.00 0.00 O ATOM 0 H GLY A 24 3.221 -7.000 -5.866 1.00 0.00 H new ATOM 0 HA2 GLY A 24 6.047 -6.773 -6.579 1.00 0.00 H new ATOM 0 HA3 GLY A 24 4.765 -7.552 -7.484 1.00 0.00 H new ATOM 379 N GLY A 25 4.246 -4.393 -7.282 1.00 0.00 N ATOM 380 CA GLY A 25 4.083 -3.176 -8.055 1.00 0.00 C ATOM 381 C GLY A 25 4.946 -2.040 -7.538 1.00 0.00 C ATOM 382 O GLY A 25 5.559 -2.151 -6.477 1.00 0.00 O ATOM 0 H GLY A 25 3.832 -4.368 -6.350 1.00 0.00 H new ATOM 0 HA2 GLY A 25 4.335 -3.374 -9.097 1.00 0.00 H new ATOM 0 HA3 GLY A 25 3.036 -2.872 -8.032 1.00 0.00 H new ATOM 386 N LEU A 26 4.990 -0.945 -8.289 1.00 0.00 N ATOM 387 CA LEU A 26 5.782 0.216 -7.899 1.00 0.00 C ATOM 388 C LEU A 26 5.192 0.881 -6.659 1.00 0.00 C ATOM 389 O LEU A 26 4.032 0.654 -6.315 1.00 0.00 O ATOM 390 CB LEU A 26 5.851 1.223 -9.048 1.00 0.00 C ATOM 391 CG LEU A 26 6.944 0.952 -10.084 1.00 0.00 C ATOM 392 CD1 LEU A 26 6.764 1.850 -11.298 1.00 0.00 C ATOM 393 CD2 LEU A 26 8.321 1.153 -9.469 1.00 0.00 C ATOM 0 H LEU A 26 4.487 -0.837 -9.170 1.00 0.00 H new ATOM 0 HA LEU A 26 6.791 -0.124 -7.664 1.00 0.00 H new ATOM 0 HB2 LEU A 26 4.887 1.238 -9.556 1.00 0.00 H new ATOM 0 HB3 LEU A 26 6.007 2.218 -8.630 1.00 0.00 H new ATOM 0 HG LEU A 26 6.861 -0.085 -10.410 1.00 0.00 H new ATOM 0 HD11 LEU A 26 7.551 1.643 -12.024 1.00 0.00 H new ATOM 0 HD12 LEU A 26 5.792 1.658 -11.752 1.00 0.00 H new ATOM 0 HD13 LEU A 26 6.821 2.894 -10.990 1.00 0.00 H new ATOM 0 HD21 LEU A 26 9.087 0.956 -10.219 1.00 0.00 H new ATOM 0 HD22 LEU A 26 8.415 2.180 -9.115 1.00 0.00 H new ATOM 0 HD23 LEU A 26 8.449 0.467 -8.631 1.00 0.00 H new ATOM 405 N LYS A 27 5.999 1.702 -5.991 1.00 0.00 N ATOM 406 CA LYS A 27 5.558 2.401 -4.786 1.00 0.00 C ATOM 407 C LYS A 27 4.202 3.068 -5.000 1.00 0.00 C ATOM 408 O LYS A 27 3.333 3.028 -4.128 1.00 0.00 O ATOM 409 CB LYS A 27 6.594 3.449 -4.374 1.00 0.00 C ATOM 410 CG LYS A 27 6.391 3.985 -2.966 1.00 0.00 C ATOM 411 CD LYS A 27 5.760 5.371 -2.979 1.00 0.00 C ATOM 412 CE LYS A 27 6.546 6.350 -2.119 1.00 0.00 C ATOM 413 NZ LYS A 27 5.649 7.244 -1.336 1.00 0.00 N ATOM 0 H LYS A 27 6.962 1.900 -6.264 1.00 0.00 H new ATOM 0 HA LYS A 27 5.454 1.664 -3.990 1.00 0.00 H new ATOM 0 HB2 LYS A 27 7.590 3.012 -4.447 1.00 0.00 H new ATOM 0 HB3 LYS A 27 6.558 4.280 -5.079 1.00 0.00 H new ATOM 0 HG2 LYS A 27 5.756 3.301 -2.404 1.00 0.00 H new ATOM 0 HG3 LYS A 27 7.350 4.026 -2.450 1.00 0.00 H new ATOM 0 HD2 LYS A 27 5.713 5.741 -4.003 1.00 0.00 H new ATOM 0 HD3 LYS A 27 4.734 5.308 -2.616 1.00 0.00 H new ATOM 0 HE2 LYS A 27 7.192 5.797 -1.438 1.00 0.00 H new ATOM 0 HE3 LYS A 27 7.194 6.953 -2.755 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 6.161 8.113 -1.082 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 4.816 7.487 -1.908 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 5.344 6.757 -0.469 1.00 0.00 H new ATOM 427 N ASN A 28 4.026 3.677 -6.167 1.00 0.00 N ATOM 428 CA ASN A 28 2.776 4.349 -6.498 1.00 0.00 C ATOM 429 C ASN A 28 1.621 3.355 -6.529 1.00 0.00 C ATOM 430 O ASN A 28 0.490 3.687 -6.169 1.00 0.00 O ATOM 431 CB ASN A 28 2.893 5.057 -7.848 1.00 0.00 C ATOM 432 CG ASN A 28 1.834 6.126 -8.036 1.00 0.00 C ATOM 433 OD1 ASN A 28 2.096 7.314 -7.853 1.00 0.00 O ATOM 434 ND2 ASN A 28 0.628 5.706 -8.402 1.00 0.00 N ATOM 0 H ASN A 28 4.734 3.719 -6.900 1.00 0.00 H new ATOM 0 HA ASN A 28 2.574 5.091 -5.726 1.00 0.00 H new ATOM 0 HB2 ASN A 28 3.881 5.510 -7.933 1.00 0.00 H new ATOM 0 HB3 ASN A 28 2.809 4.322 -8.649 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -0.126 6.379 -8.542 1.00 0.00 H new ATOM 0 HD22 ASN A 28 0.456 4.711 -8.543 1.00 0.00 H new ATOM 441 N GLU A 29 1.914 2.130 -6.956 1.00 0.00 N ATOM 442 CA GLU A 29 0.903 1.084 -7.027 1.00 0.00 C ATOM 443 C GLU A 29 0.495 0.648 -5.628 1.00 0.00 C ATOM 444 O GLU A 29 -0.667 0.336 -5.374 1.00 0.00 O ATOM 445 CB GLU A 29 1.431 -0.114 -7.820 1.00 0.00 C ATOM 446 CG GLU A 29 1.025 -0.099 -9.284 1.00 0.00 C ATOM 447 CD GLU A 29 -0.424 -0.496 -9.492 1.00 0.00 C ATOM 448 OE1 GLU A 29 -0.711 -1.202 -10.482 1.00 0.00 O ATOM 449 OE2 GLU A 29 -1.272 -0.101 -8.664 1.00 0.00 O ATOM 0 H GLU A 29 2.844 1.839 -7.258 1.00 0.00 H new ATOM 0 HA GLU A 29 0.027 1.483 -7.539 1.00 0.00 H new ATOM 0 HB2 GLU A 29 2.519 -0.133 -7.753 1.00 0.00 H new ATOM 0 HB3 GLU A 29 1.067 -1.033 -7.360 1.00 0.00 H new ATOM 0 HG2 GLU A 29 1.186 0.899 -9.692 1.00 0.00 H new ATOM 0 HG3 GLU A 29 1.668 -0.779 -9.842 1.00 0.00 H new ATOM 456 N LEU A 30 1.466 0.633 -4.723 1.00 0.00 N ATOM 457 CA LEU A 30 1.219 0.243 -3.342 1.00 0.00 C ATOM 458 C LEU A 30 0.296 1.244 -2.659 1.00 0.00 C ATOM 459 O LEU A 30 -0.675 0.864 -2.005 1.00 0.00 O ATOM 460 CB LEU A 30 2.538 0.140 -2.574 1.00 0.00 C ATOM 461 CG LEU A 30 3.681 -0.548 -3.326 1.00 0.00 C ATOM 462 CD1 LEU A 30 4.918 -0.638 -2.445 1.00 0.00 C ATOM 463 CD2 LEU A 30 3.259 -1.932 -3.795 1.00 0.00 C ATOM 0 H LEU A 30 2.434 0.887 -4.922 1.00 0.00 H new ATOM 0 HA LEU A 30 0.734 -0.733 -3.344 1.00 0.00 H new ATOM 0 HB2 LEU A 30 2.859 1.145 -2.299 1.00 0.00 H new ATOM 0 HB3 LEU A 30 2.358 -0.402 -1.646 1.00 0.00 H new ATOM 0 HG LEU A 30 3.924 0.051 -4.204 1.00 0.00 H new ATOM 0 HD11 LEU A 30 5.721 -1.129 -2.994 1.00 0.00 H new ATOM 0 HD12 LEU A 30 5.235 0.365 -2.159 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.686 -1.214 -1.549 1.00 0.00 H new ATOM 0 HD21 LEU A 30 4.085 -2.404 -4.327 1.00 0.00 H new ATOM 0 HD22 LEU A 30 2.988 -2.541 -2.933 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.401 -1.844 -4.462 1.00 0.00 H new ATOM 475 N VAL A 31 0.604 2.528 -2.820 1.00 0.00 N ATOM 476 CA VAL A 31 -0.201 3.584 -2.220 1.00 0.00 C ATOM 477 C VAL A 31 -1.624 3.557 -2.763 1.00 0.00 C ATOM 478 O VAL A 31 -2.592 3.606 -2.005 1.00 0.00 O ATOM 479 CB VAL A 31 0.409 4.975 -2.480 1.00 0.00 C ATOM 480 CG1 VAL A 31 -0.326 6.039 -1.680 1.00 0.00 C ATOM 481 CG2 VAL A 31 1.893 4.977 -2.148 1.00 0.00 C ATOM 0 H VAL A 31 1.403 2.860 -3.360 1.00 0.00 H new ATOM 0 HA VAL A 31 -0.217 3.400 -1.146 1.00 0.00 H new ATOM 0 HB VAL A 31 0.297 5.209 -3.539 1.00 0.00 H new ATOM 0 HG11 VAL A 31 0.119 7.014 -1.877 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -1.376 6.054 -1.972 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -0.249 5.813 -0.617 1.00 0.00 H new ATOM 0 HG21 VAL A 31 2.307 5.967 -2.338 1.00 0.00 H new ATOM 0 HG22 VAL A 31 2.031 4.721 -1.098 1.00 0.00 H new ATOM 0 HG23 VAL A 31 2.406 4.244 -2.771 1.00 0.00 H new ATOM 491 N GLN A 32 -1.740 3.472 -4.081 1.00 0.00 N ATOM 492 CA GLN A 32 -3.042 3.432 -4.736 1.00 0.00 C ATOM 493 C GLN A 32 -3.808 2.174 -4.343 1.00 0.00 C ATOM 494 O GLN A 32 -5.033 2.194 -4.226 1.00 0.00 O ATOM 495 CB GLN A 32 -2.877 3.490 -6.255 1.00 0.00 C ATOM 496 CG GLN A 32 -2.400 4.841 -6.765 1.00 0.00 C ATOM 497 CD GLN A 32 -3.048 5.230 -8.078 1.00 0.00 C ATOM 498 OE1 GLN A 32 -3.864 4.488 -8.625 1.00 0.00 O ATOM 499 NE2 GLN A 32 -2.687 6.399 -8.593 1.00 0.00 N ATOM 0 H GLN A 32 -0.946 3.429 -4.720 1.00 0.00 H new ATOM 0 HA GLN A 32 -3.612 4.301 -4.408 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.167 2.723 -6.564 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -3.831 3.250 -6.725 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -2.616 5.604 -6.017 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.318 4.816 -6.892 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.007 6.983 -8.106 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -3.090 6.714 -9.476 1.00 0.00 H new ATOM 508 N ARG A 33 -3.081 1.079 -4.137 1.00 0.00 N ATOM 509 CA ARG A 33 -3.702 -0.182 -3.754 1.00 0.00 C ATOM 510 C ARG A 33 -4.337 -0.064 -2.374 1.00 0.00 C ATOM 511 O ARG A 33 -5.477 -0.481 -2.165 1.00 0.00 O ATOM 512 CB ARG A 33 -2.668 -1.311 -3.762 1.00 0.00 C ATOM 513 CG ARG A 33 -3.283 -2.700 -3.690 1.00 0.00 C ATOM 514 CD ARG A 33 -2.749 -3.606 -4.787 1.00 0.00 C ATOM 515 NE ARG A 33 -2.905 -3.012 -6.113 1.00 0.00 N ATOM 516 CZ ARG A 33 -2.698 -3.672 -7.250 1.00 0.00 C ATOM 517 NH1 ARG A 33 -2.327 -4.947 -7.227 1.00 0.00 N ATOM 518 NH2 ARG A 33 -2.863 -3.056 -8.412 1.00 0.00 N ATOM 0 H ARG A 33 -2.066 1.041 -4.229 1.00 0.00 H new ATOM 0 HA ARG A 33 -4.481 -0.416 -4.479 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -2.067 -1.235 -4.668 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -1.991 -1.178 -2.918 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -3.071 -3.142 -2.717 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -4.367 -2.624 -3.776 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.695 -3.813 -4.605 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -3.272 -4.562 -4.754 1.00 0.00 H new ATOM 0 HE ARG A 33 -3.189 -2.034 -6.171 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -2.199 -5.425 -6.335 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -2.170 -5.448 -8.101 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -3.148 -2.077 -8.434 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -2.705 -3.561 -9.284 1.00 0.00 H new ATOM 532 N LEU A 34 -3.600 0.525 -1.440 1.00 0.00 N ATOM 533 CA LEU A 34 -4.098 0.718 -0.085 1.00 0.00 C ATOM 534 C LEU A 34 -5.244 1.722 -0.093 1.00 0.00 C ATOM 535 O LEU A 34 -6.209 1.593 0.662 1.00 0.00 O ATOM 536 CB LEU A 34 -2.976 1.208 0.833 1.00 0.00 C ATOM 537 CG LEU A 34 -1.859 0.193 1.085 1.00 0.00 C ATOM 538 CD1 LEU A 34 -0.538 0.905 1.332 1.00 0.00 C ATOM 539 CD2 LEU A 34 -2.211 -0.703 2.262 1.00 0.00 C ATOM 0 H LEU A 34 -2.656 0.877 -1.597 1.00 0.00 H new ATOM 0 HA LEU A 34 -4.462 -0.237 0.294 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -2.539 2.107 0.399 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -3.410 1.494 1.791 1.00 0.00 H new ATOM 0 HG LEU A 34 -1.752 -0.431 0.197 1.00 0.00 H new ATOM 0 HD11 LEU A 34 0.245 0.168 1.509 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -0.280 1.506 0.460 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -0.631 1.552 2.204 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -1.406 -1.419 2.428 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -2.344 -0.094 3.156 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -3.135 -1.239 2.047 1.00 0.00 H new ATOM 551 N ILE A 35 -5.126 2.719 -0.962 1.00 0.00 N ATOM 552 CA ILE A 35 -6.140 3.755 -1.095 1.00 0.00 C ATOM 553 C ILE A 35 -7.444 3.170 -1.635 1.00 0.00 C ATOM 554 O ILE A 35 -8.528 3.498 -1.154 1.00 0.00 O ATOM 555 CB ILE A 35 -5.649 4.887 -2.028 1.00 0.00 C ATOM 556 CG1 ILE A 35 -4.517 5.667 -1.357 1.00 0.00 C ATOM 557 CG2 ILE A 35 -6.789 5.823 -2.407 1.00 0.00 C ATOM 558 CD1 ILE A 35 -3.647 6.429 -2.333 1.00 0.00 C ATOM 0 H ILE A 35 -4.330 2.831 -1.590 1.00 0.00 H new ATOM 0 HA ILE A 35 -6.324 4.170 -0.104 1.00 0.00 H new ATOM 0 HB ILE A 35 -5.272 4.433 -2.945 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -4.945 6.368 -0.640 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -3.894 4.974 -0.792 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -6.413 6.608 -3.063 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -7.566 5.260 -2.924 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -7.206 6.272 -1.506 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -2.866 6.958 -1.787 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -3.190 5.731 -3.035 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -4.257 7.147 -2.881 1.00 0.00 H new ATOM 570 N LYS A 36 -7.330 2.304 -2.637 1.00 0.00 N ATOM 571 CA LYS A 36 -8.498 1.676 -3.240 1.00 0.00 C ATOM 572 C LYS A 36 -9.193 0.752 -2.245 1.00 0.00 C ATOM 573 O LYS A 36 -10.412 0.807 -2.078 1.00 0.00 O ATOM 574 CB LYS A 36 -8.095 0.888 -4.488 1.00 0.00 C ATOM 575 CG LYS A 36 -9.278 0.343 -5.273 1.00 0.00 C ATOM 576 CD LYS A 36 -9.160 -1.156 -5.495 1.00 0.00 C ATOM 577 CE LYS A 36 -8.405 -1.472 -6.776 1.00 0.00 C ATOM 578 NZ LYS A 36 -7.763 -2.815 -6.725 1.00 0.00 N ATOM 0 H LYS A 36 -6.440 2.022 -3.048 1.00 0.00 H new ATOM 0 HA LYS A 36 -9.194 2.464 -3.526 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -7.504 1.532 -5.139 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -7.453 0.058 -4.192 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -10.202 0.560 -4.737 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -9.341 0.850 -6.236 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -8.647 -1.611 -4.648 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -10.155 -1.598 -5.540 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -9.091 -1.429 -7.622 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -7.643 -0.711 -6.945 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -7.258 -2.993 -7.617 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -7.089 -2.848 -5.933 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -8.493 -3.544 -6.589 1.00 0.00 H new ATOM 592 N ASP A 37 -8.409 -0.094 -1.585 1.00 0.00 N ATOM 593 CA ASP A 37 -8.949 -1.029 -0.606 1.00 0.00 C ATOM 594 C ASP A 37 -9.566 -0.283 0.574 1.00 0.00 C ATOM 595 O ASP A 37 -10.566 -0.720 1.144 1.00 0.00 O ATOM 596 CB ASP A 37 -7.851 -1.975 -0.113 1.00 0.00 C ATOM 597 CG ASP A 37 -8.141 -3.424 -0.450 1.00 0.00 C ATOM 598 OD1 ASP A 37 -7.955 -4.288 0.432 1.00 0.00 O ATOM 599 OD2 ASP A 37 -8.555 -3.696 -1.596 1.00 0.00 O ATOM 0 H ASP A 37 -7.398 -0.151 -1.710 1.00 0.00 H new ATOM 0 HA ASP A 37 -9.730 -1.615 -1.090 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -6.899 -1.685 -0.558 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -7.743 -1.871 0.967 1.00 0.00 H new ATOM 604 N ASP A 38 -8.963 0.846 0.933 1.00 0.00 N ATOM 605 CA ASP A 38 -9.453 1.653 2.044 1.00 0.00 C ATOM 606 C ASP A 38 -10.766 2.336 1.682 1.00 0.00 C ATOM 607 O ASP A 38 -11.685 2.412 2.498 1.00 0.00 O ATOM 608 CB ASP A 38 -8.410 2.701 2.438 1.00 0.00 C ATOM 609 CG ASP A 38 -7.467 2.201 3.515 1.00 0.00 C ATOM 610 OD1 ASP A 38 -6.823 1.153 3.300 1.00 0.00 O ATOM 611 OD2 ASP A 38 -7.372 2.858 4.573 1.00 0.00 O ATOM 0 H ASP A 38 -8.135 1.222 0.471 1.00 0.00 H new ATOM 0 HA ASP A 38 -9.631 0.991 2.891 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -7.834 2.985 1.558 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -8.917 3.599 2.791 1.00 0.00 H new ATOM 616 N GLU A 39 -10.847 2.832 0.454 1.00 0.00 N ATOM 617 CA GLU A 39 -12.047 3.512 -0.019 1.00 0.00 C ATOM 618 C GLU A 39 -13.245 2.568 -0.015 1.00 0.00 C ATOM 619 O GLU A 39 -14.365 2.971 0.296 1.00 0.00 O ATOM 620 CB GLU A 39 -11.823 4.065 -1.429 1.00 0.00 C ATOM 621 CG GLU A 39 -11.260 5.475 -1.446 1.00 0.00 C ATOM 622 CD GLU A 39 -11.111 6.027 -2.851 1.00 0.00 C ATOM 623 OE1 GLU A 39 -11.595 7.150 -3.102 1.00 0.00 O ATOM 624 OE2 GLU A 39 -10.511 5.334 -3.699 1.00 0.00 O ATOM 0 H GLU A 39 -10.096 2.776 -0.233 1.00 0.00 H new ATOM 0 HA GLU A 39 -12.257 4.339 0.659 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -11.142 3.404 -1.966 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -12.770 4.054 -1.969 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -11.913 6.130 -0.870 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -10.288 5.480 -0.953 1.00 0.00 H new