USER MOD reduce.3.24.130724 H: found=0, std=0, add=230, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 232 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 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=-0.01) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot -38:sc= 0.0179 USER MOD Single : A 24 SER OG : rot -72:sc= 1.18 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot 72:sc= 0.984 USER MOD Single : A 34 GLN : amide:sc= -0.208 X(o=-0.21,f=-0.016) USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=-0.012) USER MOD Single : A 68 THR OG1 : rot 180:sc= 0 USER MOD Single : A 70 GLN : amide:sc= -0.285 X(o=-0.28,f=-0.047) USER MOD Single : A 73 SER OG : rot 90:sc= 0.0098 USER MOD ----------------------------------------------------------------- ATOM 35 N LEU A 15 88.347 4.606 16.594 1.00 0.00 N ATOM 36 CA LEU A 15 89.698 5.036 16.267 1.00 0.00 C ATOM 37 C LEU A 15 90.266 4.189 15.134 1.00 0.00 C ATOM 38 O LEU A 15 91.112 4.648 14.366 1.00 0.00 O ATOM 39 CB LEU A 15 90.603 4.940 17.497 1.00 0.00 C ATOM 40 CG LEU A 15 90.588 3.584 18.208 1.00 0.00 C ATOM 41 CD1 LEU A 15 91.984 3.215 18.683 1.00 0.00 C ATOM 42 CD2 LEU A 15 89.612 3.605 19.376 1.00 0.00 C ATOM 0 HA LEU A 15 89.658 6.076 15.942 1.00 0.00 H new ATOM 0 HB2 LEU A 15 91.626 5.163 17.195 1.00 0.00 H new ATOM 0 HB3 LEU A 15 90.306 5.710 18.209 1.00 0.00 H new ATOM 0 HG LEU A 15 90.257 2.826 17.498 1.00 0.00 H new ATOM 0 HD11 LEU A 15 91.954 2.248 19.186 1.00 0.00 H new ATOM 0 HD12 LEU A 15 92.656 3.158 17.827 1.00 0.00 H new ATOM 0 HD13 LEU A 15 92.345 3.974 19.377 1.00 0.00 H new ATOM 0 HD21 LEU A 15 89.614 2.633 19.870 1.00 0.00 H new ATOM 0 HD22 LEU A 15 89.912 4.374 20.087 1.00 0.00 H new ATOM 0 HD23 LEU A 15 88.609 3.823 19.008 1.00 0.00 H new ATOM 54 N THR A 16 89.789 2.950 15.032 1.00 0.00 N ATOM 55 CA THR A 16 90.246 2.042 13.988 1.00 0.00 C ATOM 56 C THR A 16 89.651 2.427 12.640 1.00 0.00 C ATOM 57 O THR A 16 90.251 2.178 11.594 1.00 0.00 O ATOM 58 CB THR A 16 89.871 0.600 14.334 1.00 0.00 C ATOM 59 OG1 THR A 16 90.103 0.338 15.707 1.00 0.00 O ATOM 60 CG2 THR A 16 90.641 -0.428 13.534 1.00 0.00 C ATOM 0 H THR A 16 89.088 2.555 15.659 1.00 0.00 H new ATOM 0 HA THR A 16 91.331 2.118 13.922 1.00 0.00 H new ATOM 0 HB THR A 16 88.813 0.510 14.087 1.00 0.00 H new ATOM 0 HG1 THR A 16 89.856 -0.588 15.910 1.00 0.00 H new ATOM 0 HG21 THR A 16 90.326 -1.429 13.829 1.00 0.00 H new ATOM 0 HG22 THR A 16 90.444 -0.284 12.472 1.00 0.00 H new ATOM 0 HG23 THR A 16 91.708 -0.312 13.724 1.00 0.00 H new ATOM 68 N GLN A 17 88.473 3.043 12.667 1.00 0.00 N ATOM 69 CA GLN A 17 87.816 3.464 11.440 1.00 0.00 C ATOM 70 C GLN A 17 88.667 4.505 10.719 1.00 0.00 C ATOM 71 O GLN A 17 88.961 4.367 9.532 1.00 0.00 O ATOM 72 CB GLN A 17 86.411 4.012 11.741 1.00 0.00 C ATOM 73 CG GLN A 17 86.303 5.531 11.690 1.00 0.00 C ATOM 74 CD GLN A 17 84.870 6.011 11.582 1.00 0.00 C ATOM 75 OE1 GLN A 17 83.988 5.534 12.295 1.00 0.00 O ATOM 76 NE2 GLN A 17 84.629 6.961 10.686 1.00 0.00 N ATOM 0 H GLN A 17 87.959 3.259 13.521 1.00 0.00 H new ATOM 0 HA GLN A 17 87.705 2.599 10.786 1.00 0.00 H new ATOM 0 HB2 GLN A 17 85.707 3.586 11.026 1.00 0.00 H new ATOM 0 HB3 GLN A 17 86.106 3.671 12.730 1.00 0.00 H new ATOM 0 HG2 GLN A 17 86.757 5.954 12.586 1.00 0.00 H new ATOM 0 HG3 GLN A 17 86.872 5.903 10.838 1.00 0.00 H new ATOM 0 HE21 GLN A 17 85.390 7.329 10.115 1.00 0.00 H new ATOM 0 HE22 GLN A 17 83.683 7.323 10.569 1.00 0.00 H new ATOM 85 N VAL A 18 89.068 5.546 11.448 1.00 0.00 N ATOM 86 CA VAL A 18 89.894 6.597 10.868 1.00 0.00 C ATOM 87 C VAL A 18 91.223 6.016 10.429 1.00 0.00 C ATOM 88 O VAL A 18 91.786 6.420 9.415 1.00 0.00 O ATOM 89 CB VAL A 18 90.160 7.756 11.848 1.00 0.00 C ATOM 90 CG1 VAL A 18 90.442 9.041 11.085 1.00 0.00 C ATOM 91 CG2 VAL A 18 88.994 7.948 12.808 1.00 0.00 C ATOM 0 H VAL A 18 88.836 5.681 12.432 1.00 0.00 H new ATOM 0 HA VAL A 18 89.343 6.999 10.018 1.00 0.00 H new ATOM 0 HB VAL A 18 91.039 7.501 12.440 1.00 0.00 H new ATOM 0 HG11 VAL A 18 90.628 9.850 11.791 1.00 0.00 H new ATOM 0 HG12 VAL A 18 91.319 8.903 10.452 1.00 0.00 H new ATOM 0 HG13 VAL A 18 89.582 9.292 10.464 1.00 0.00 H new ATOM 0 HG21 VAL A 18 89.213 8.773 13.486 1.00 0.00 H new ATOM 0 HG22 VAL A 18 88.090 8.174 12.242 1.00 0.00 H new ATOM 0 HG23 VAL A 18 88.843 7.035 13.384 1.00 0.00 H new ATOM 101 N LYS A 19 91.713 5.046 11.196 1.00 0.00 N ATOM 102 CA LYS A 19 92.970 4.390 10.874 1.00 0.00 C ATOM 103 C LYS A 19 92.915 3.823 9.463 1.00 0.00 C ATOM 104 O LYS A 19 93.942 3.668 8.803 1.00 0.00 O ATOM 105 CB LYS A 19 93.270 3.280 11.884 1.00 0.00 C ATOM 106 CG LYS A 19 94.702 3.290 12.393 1.00 0.00 C ATOM 107 CD LYS A 19 94.810 3.990 13.739 1.00 0.00 C ATOM 108 CE LYS A 19 96.213 4.521 13.979 1.00 0.00 C ATOM 109 NZ LYS A 19 96.206 5.754 14.813 1.00 0.00 N ATOM 0 H LYS A 19 91.258 4.700 12.041 1.00 0.00 H new ATOM 0 HA LYS A 19 93.772 5.126 10.926 1.00 0.00 H new ATOM 0 HB2 LYS A 19 92.592 3.378 12.731 1.00 0.00 H new ATOM 0 HB3 LYS A 19 93.064 2.315 11.422 1.00 0.00 H new ATOM 0 HG2 LYS A 19 95.064 2.266 12.484 1.00 0.00 H new ATOM 0 HG3 LYS A 19 95.343 3.792 11.668 1.00 0.00 H new ATOM 0 HD2 LYS A 19 94.096 4.813 13.781 1.00 0.00 H new ATOM 0 HD3 LYS A 19 94.542 3.295 14.535 1.00 0.00 H new ATOM 0 HE2 LYS A 19 96.812 3.754 14.470 1.00 0.00 H new ATOM 0 HE3 LYS A 19 96.689 4.733 13.022 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 97.182 6.084 14.953 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 95.656 6.495 14.333 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 95.775 5.546 15.736 1.00 0.00 H new ATOM 123 N GLU A 20 91.702 3.534 8.995 1.00 0.00 N ATOM 124 CA GLU A 20 91.519 3.008 7.649 1.00 0.00 C ATOM 125 C GLU A 20 91.567 4.145 6.633 1.00 0.00 C ATOM 126 O GLU A 20 91.854 3.929 5.455 1.00 0.00 O ATOM 127 CB GLU A 20 90.188 2.261 7.539 1.00 0.00 C ATOM 128 CG GLU A 20 90.319 0.758 7.718 1.00 0.00 C ATOM 129 CD GLU A 20 90.872 0.378 9.077 1.00 0.00 C ATOM 130 OE1 GLU A 20 92.081 0.595 9.307 1.00 0.00 O ATOM 131 OE2 GLU A 20 90.098 -0.137 9.910 1.00 0.00 O ATOM 0 H GLU A 20 90.839 3.655 9.525 1.00 0.00 H new ATOM 0 HA GLU A 20 92.327 2.307 7.438 1.00 0.00 H new ATOM 0 HB2 GLU A 20 89.500 2.649 8.289 1.00 0.00 H new ATOM 0 HB3 GLU A 20 89.745 2.465 6.564 1.00 0.00 H new ATOM 0 HG2 GLU A 20 89.342 0.294 7.585 1.00 0.00 H new ATOM 0 HG3 GLU A 20 90.970 0.359 6.940 1.00 0.00 H new ATOM 138 N SER A 21 91.288 5.359 7.104 1.00 0.00 N ATOM 139 CA SER A 21 91.299 6.539 6.254 1.00 0.00 C ATOM 140 C SER A 21 92.647 7.246 6.327 1.00 0.00 C ATOM 141 O SER A 21 93.278 7.499 5.301 1.00 0.00 O ATOM 142 CB SER A 21 90.196 7.496 6.683 1.00 0.00 C ATOM 143 OG SER A 21 89.227 7.656 5.660 1.00 0.00 O ATOM 0 H SER A 21 91.050 5.548 8.078 1.00 0.00 H new ATOM 0 HA SER A 21 91.128 6.222 5.225 1.00 0.00 H new ATOM 0 HB2 SER A 21 89.716 7.120 7.586 1.00 0.00 H new ATOM 0 HB3 SER A 21 90.629 8.465 6.932 1.00 0.00 H new ATOM 0 HG SER A 21 88.530 8.274 5.964 1.00 0.00 H new ATOM 149 N LEU A 22 93.094 7.556 7.546 1.00 0.00 N ATOM 150 CA LEU A 22 94.376 8.224 7.727 1.00 0.00 C ATOM 151 C LEU A 22 95.499 7.380 7.134 1.00 0.00 C ATOM 152 O LEU A 22 96.581 7.883 6.835 1.00 0.00 O ATOM 153 CB LEU A 22 94.642 8.492 9.209 1.00 0.00 C ATOM 154 CG LEU A 22 94.901 7.248 10.058 1.00 0.00 C ATOM 155 CD1 LEU A 22 96.384 6.909 10.073 1.00 0.00 C ATOM 156 CD2 LEU A 22 94.385 7.454 11.475 1.00 0.00 C ATOM 0 H LEU A 22 92.591 7.356 8.411 1.00 0.00 H new ATOM 0 HA LEU A 22 94.341 9.181 7.206 1.00 0.00 H new ATOM 0 HB2 LEU A 22 95.503 9.156 9.293 1.00 0.00 H new ATOM 0 HB3 LEU A 22 93.787 9.025 9.625 1.00 0.00 H new ATOM 0 HG LEU A 22 94.363 6.410 9.614 1.00 0.00 H new ATOM 0 HD11 LEU A 22 96.548 6.020 10.683 1.00 0.00 H new ATOM 0 HD12 LEU A 22 96.724 6.718 9.055 1.00 0.00 H new ATOM 0 HD13 LEU A 22 96.944 7.745 10.492 1.00 0.00 H new ATOM 0 HD21 LEU A 22 94.577 6.559 12.066 1.00 0.00 H new ATOM 0 HD22 LEU A 22 94.895 8.304 11.928 1.00 0.00 H new ATOM 0 HD23 LEU A 22 93.313 7.647 11.447 1.00 0.00 H new ATOM 168 N SER A 23 95.220 6.092 6.954 1.00 0.00 N ATOM 169 CA SER A 23 96.190 5.168 6.384 1.00 0.00 C ATOM 170 C SER A 23 95.917 4.947 4.898 1.00 0.00 C ATOM 171 O SER A 23 96.784 4.471 4.166 1.00 0.00 O ATOM 172 CB SER A 23 96.153 3.832 7.128 1.00 0.00 C ATOM 173 OG SER A 23 97.223 2.995 6.728 1.00 0.00 O ATOM 0 H SER A 23 94.326 5.665 7.196 1.00 0.00 H new ATOM 0 HA SER A 23 97.182 5.606 6.493 1.00 0.00 H new ATOM 0 HB2 SER A 23 96.208 4.009 8.202 1.00 0.00 H new ATOM 0 HB3 SER A 23 95.204 3.331 6.935 1.00 0.00 H new ATOM 0 HG SER A 23 97.372 3.092 5.764 1.00 0.00 H new ATOM 179 N SER A 24 94.709 5.295 4.454 1.00 0.00 N ATOM 180 CA SER A 24 94.339 5.127 3.052 1.00 0.00 C ATOM 181 C SER A 24 95.236 5.961 2.143 1.00 0.00 C ATOM 182 O SER A 24 95.334 5.698 0.944 1.00 0.00 O ATOM 183 CB SER A 24 92.874 5.508 2.835 1.00 0.00 C ATOM 184 OG SER A 24 92.727 6.910 2.690 1.00 0.00 O ATOM 0 H SER A 24 93.976 5.692 5.042 1.00 0.00 H new ATOM 0 HA SER A 24 94.473 4.076 2.795 1.00 0.00 H new ATOM 0 HB2 SER A 24 92.492 5.005 1.946 1.00 0.00 H new ATOM 0 HB3 SER A 24 92.276 5.162 3.678 1.00 0.00 H new ATOM 0 HG SER A 24 92.872 7.345 3.556 1.00 0.00 H new ATOM 190 N TYR A 25 95.900 6.953 2.720 1.00 0.00 N ATOM 191 CA TYR A 25 96.803 7.810 1.964 1.00 0.00 C ATOM 192 C TYR A 25 98.239 7.336 2.135 1.00 0.00 C ATOM 193 O TYR A 25 99.126 7.713 1.371 1.00 0.00 O ATOM 194 CB TYR A 25 96.668 9.266 2.414 1.00 0.00 C ATOM 195 CG TYR A 25 95.346 9.896 2.039 1.00 0.00 C ATOM 196 CD1 TYR A 25 95.052 10.205 0.716 1.00 0.00 C ATOM 197 CD2 TYR A 25 94.391 10.182 3.007 1.00 0.00 C ATOM 198 CE1 TYR A 25 93.844 10.781 0.370 1.00 0.00 C ATOM 199 CE2 TYR A 25 93.182 10.759 2.668 1.00 0.00 C ATOM 200 CZ TYR A 25 92.913 11.056 1.349 1.00 0.00 C ATOM 201 OH TYR A 25 91.710 11.629 1.008 1.00 0.00 O ATOM 0 H TYR A 25 95.830 7.185 3.711 1.00 0.00 H new ATOM 0 HA TYR A 25 96.535 7.751 0.909 1.00 0.00 H new ATOM 0 HB2 TYR A 25 96.791 9.316 3.496 1.00 0.00 H new ATOM 0 HB3 TYR A 25 97.477 9.850 1.974 1.00 0.00 H new ATOM 0 HD1 TYR A 25 95.779 9.992 -0.054 1.00 0.00 H new ATOM 0 HD2 TYR A 25 94.597 9.949 4.041 1.00 0.00 H new ATOM 0 HE1 TYR A 25 93.630 11.015 -0.663 1.00 0.00 H new ATOM 0 HE2 TYR A 25 92.451 10.976 3.433 1.00 0.00 H new ATOM 0 HH TYR A 25 91.168 11.756 1.814 1.00 0.00 H new ATOM 211 N TRP A 26 98.451 6.484 3.132 1.00 0.00 N ATOM 212 CA TRP A 26 99.770 5.928 3.392 1.00 0.00 C ATOM 213 C TRP A 26 99.928 4.626 2.623 1.00 0.00 C ATOM 214 O TRP A 26 101.039 4.222 2.276 1.00 0.00 O ATOM 215 CB TRP A 26 99.969 5.688 4.889 1.00 0.00 C ATOM 216 CG TRP A 26 101.332 5.172 5.233 1.00 0.00 C ATOM 217 CD1 TRP A 26 101.761 3.878 5.161 1.00 0.00 C ATOM 218 CD2 TRP A 26 102.445 5.938 5.706 1.00 0.00 C ATOM 219 NE1 TRP A 26 103.072 3.793 5.559 1.00 0.00 N ATOM 220 CE2 TRP A 26 103.516 5.044 5.898 1.00 0.00 C ATOM 221 CE3 TRP A 26 102.642 7.293 5.985 1.00 0.00 C ATOM 222 CZ2 TRP A 26 104.762 5.461 6.356 1.00 0.00 C ATOM 223 CZ3 TRP A 26 103.881 7.707 6.440 1.00 0.00 C ATOM 224 CH2 TRP A 26 104.927 6.795 6.620 1.00 0.00 C ATOM 0 H TRP A 26 97.725 6.164 3.773 1.00 0.00 H new ATOM 0 HA TRP A 26 100.527 6.639 3.060 1.00 0.00 H new ATOM 0 HB2 TRP A 26 99.796 6.621 5.425 1.00 0.00 H new ATOM 0 HB3 TRP A 26 99.221 4.976 5.238 1.00 0.00 H new ATOM 0 HD1 TRP A 26 101.157 3.043 4.838 1.00 0.00 H new ATOM 0 HE1 TRP A 26 103.626 2.937 5.596 1.00 0.00 H new ATOM 0 HE3 TRP A 26 101.841 8.004 5.848 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 105.570 4.758 6.498 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 104.044 8.752 6.660 1.00 0.00 H new ATOM 0 HH2 TRP A 26 105.884 7.150 6.974 1.00 0.00 H new ATOM 235 N GLU A 27 98.798 3.983 2.342 1.00 0.00 N ATOM 236 CA GLU A 27 98.795 2.735 1.594 1.00 0.00 C ATOM 237 C GLU A 27 98.795 3.012 0.096 1.00 0.00 C ATOM 238 O GLU A 27 99.171 2.156 -0.705 1.00 0.00 O ATOM 239 CB GLU A 27 97.581 1.885 1.973 1.00 0.00 C ATOM 240 CG GLU A 27 97.854 0.390 1.954 1.00 0.00 C ATOM 241 CD GLU A 27 96.739 -0.414 2.594 1.00 0.00 C ATOM 242 OE1 GLU A 27 95.570 0.017 2.507 1.00 0.00 O ATOM 243 OE2 GLU A 27 97.035 -1.476 3.181 1.00 0.00 O ATOM 0 H GLU A 27 97.873 4.308 2.623 1.00 0.00 H new ATOM 0 HA GLU A 27 99.700 2.182 1.847 1.00 0.00 H new ATOM 0 HB2 GLU A 27 97.244 2.172 2.969 1.00 0.00 H new ATOM 0 HB3 GLU A 27 96.765 2.105 1.285 1.00 0.00 H new ATOM 0 HG2 GLU A 27 97.988 0.062 0.923 1.00 0.00 H new ATOM 0 HG3 GLU A 27 98.789 0.188 2.477 1.00 0.00 H new ATOM 250 N SER A 28 98.380 4.220 -0.276 1.00 0.00 N ATOM 251 CA SER A 28 98.342 4.617 -1.674 1.00 0.00 C ATOM 252 C SER A 28 99.727 5.023 -2.144 1.00 0.00 C ATOM 253 O SER A 28 100.180 4.614 -3.213 1.00 0.00 O ATOM 254 CB SER A 28 97.365 5.774 -1.865 1.00 0.00 C ATOM 255 OG SER A 28 96.876 5.820 -3.194 1.00 0.00 O ATOM 0 H SER A 28 98.066 4.940 0.375 1.00 0.00 H new ATOM 0 HA SER A 28 98.005 3.768 -2.269 1.00 0.00 H new ATOM 0 HB2 SER A 28 96.531 5.667 -1.172 1.00 0.00 H new ATOM 0 HB3 SER A 28 97.860 6.715 -1.625 1.00 0.00 H new ATOM 0 HG SER A 28 96.251 6.569 -3.287 1.00 0.00 H new ATOM 261 N ALA A 29 100.401 5.821 -1.328 1.00 0.00 N ATOM 262 CA ALA A 29 101.748 6.273 -1.648 1.00 0.00 C ATOM 263 C ALA A 29 102.632 5.085 -2.007 1.00 0.00 C ATOM 264 O ALA A 29 103.561 5.204 -2.807 1.00 0.00 O ATOM 265 CB ALA A 29 102.341 7.049 -0.482 1.00 0.00 C ATOM 0 H ALA A 29 100.038 6.169 -0.440 1.00 0.00 H new ATOM 0 HA ALA A 29 101.696 6.939 -2.510 1.00 0.00 H new ATOM 0 HB1 ALA A 29 103.348 7.379 -0.739 1.00 0.00 H new ATOM 0 HB2 ALA A 29 101.718 7.917 -0.268 1.00 0.00 H new ATOM 0 HB3 ALA A 29 102.383 6.407 0.398 1.00 0.00 H new ATOM 271 N LYS A 30 102.320 3.934 -1.419 1.00 0.00 N ATOM 272 CA LYS A 30 103.066 2.713 -1.684 1.00 0.00 C ATOM 273 C LYS A 30 102.484 1.991 -2.893 1.00 0.00 C ATOM 274 O LYS A 30 103.193 1.281 -3.605 1.00 0.00 O ATOM 275 CB LYS A 30 103.037 1.795 -0.460 1.00 0.00 C ATOM 276 CG LYS A 30 103.892 2.291 0.694 1.00 0.00 C ATOM 277 CD LYS A 30 105.337 2.500 0.268 1.00 0.00 C ATOM 278 CE LYS A 30 106.247 2.710 1.467 1.00 0.00 C ATOM 279 NZ LYS A 30 107.319 3.703 1.183 1.00 0.00 N ATOM 0 H LYS A 30 101.554 3.824 -0.755 1.00 0.00 H new ATOM 0 HA LYS A 30 104.101 2.979 -1.898 1.00 0.00 H new ATOM 0 HB2 LYS A 30 102.007 1.691 -0.119 1.00 0.00 H new ATOM 0 HB3 LYS A 30 103.378 0.802 -0.753 1.00 0.00 H new ATOM 0 HG2 LYS A 30 103.484 3.228 1.074 1.00 0.00 H new ATOM 0 HG3 LYS A 30 103.853 1.572 1.512 1.00 0.00 H new ATOM 0 HD2 LYS A 30 105.678 1.636 -0.302 1.00 0.00 H new ATOM 0 HD3 LYS A 30 105.401 3.364 -0.394 1.00 0.00 H new ATOM 0 HE2 LYS A 30 105.655 3.048 2.317 1.00 0.00 H new ATOM 0 HE3 LYS A 30 106.699 1.759 1.751 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 107.918 3.818 2.025 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 107.900 3.369 0.388 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 106.889 4.617 0.937 1.00 0.00 H new ATOM 293 N THR A 31 101.185 2.182 -3.125 1.00 0.00 N ATOM 294 CA THR A 31 100.512 1.554 -4.254 1.00 0.00 C ATOM 295 C THR A 31 100.985 2.163 -5.571 1.00 0.00 C ATOM 296 O THR A 31 101.008 1.490 -6.602 1.00 0.00 O ATOM 297 CB THR A 31 98.996 1.710 -4.121 1.00 0.00 C ATOM 298 OG1 THR A 31 98.540 1.155 -2.900 1.00 0.00 O ATOM 299 CG2 THR A 31 98.225 1.044 -5.242 1.00 0.00 C ATOM 0 H THR A 31 100.582 2.766 -2.545 1.00 0.00 H new ATOM 0 HA THR A 31 100.761 0.493 -4.253 1.00 0.00 H new ATOM 0 HB THR A 31 98.812 2.784 -4.161 1.00 0.00 H new ATOM 0 HG1 THR A 31 98.824 1.725 -2.155 1.00 0.00 H new ATOM 0 HG21 THR A 31 97.156 1.192 -5.087 1.00 0.00 H new ATOM 0 HG22 THR A 31 98.518 1.483 -6.196 1.00 0.00 H new ATOM 0 HG23 THR A 31 98.445 -0.023 -5.251 1.00 0.00 H new ATOM 307 N ALA A 32 101.364 3.437 -5.529 1.00 0.00 N ATOM 308 CA ALA A 32 101.837 4.129 -6.722 1.00 0.00 C ATOM 309 C ALA A 32 103.362 4.122 -6.807 1.00 0.00 C ATOM 310 O ALA A 32 103.944 4.760 -7.683 1.00 0.00 O ATOM 311 CB ALA A 32 101.312 5.557 -6.747 1.00 0.00 C ATOM 0 H ALA A 32 101.353 4.009 -4.684 1.00 0.00 H new ATOM 0 HA ALA A 32 101.454 3.594 -7.591 1.00 0.00 H new ATOM 0 HB1 ALA A 32 101.673 6.062 -7.643 1.00 0.00 H new ATOM 0 HB2 ALA A 32 100.222 5.544 -6.752 1.00 0.00 H new ATOM 0 HB3 ALA A 32 101.664 6.090 -5.864 1.00 0.00 H new ATOM 317 N ALA A 33 104.003 3.390 -5.901 1.00 0.00 N ATOM 318 CA ALA A 33 105.457 3.297 -5.889 1.00 0.00 C ATOM 319 C ALA A 33 105.918 2.072 -6.665 1.00 0.00 C ATOM 320 O ALA A 33 106.760 2.170 -7.557 1.00 0.00 O ATOM 321 CB ALA A 33 105.974 3.250 -4.459 1.00 0.00 C ATOM 0 H ALA A 33 103.539 2.854 -5.168 1.00 0.00 H new ATOM 0 HA ALA A 33 105.865 4.184 -6.374 1.00 0.00 H new ATOM 0 HB1 ALA A 33 107.062 3.181 -4.467 1.00 0.00 H new ATOM 0 HB2 ALA A 33 105.672 4.156 -3.933 1.00 0.00 H new ATOM 0 HB3 ALA A 33 105.559 2.380 -3.950 1.00 0.00 H new ATOM 327 N GLN A 34 105.351 0.919 -6.327 1.00 0.00 N ATOM 328 CA GLN A 34 105.697 -0.325 -7.002 1.00 0.00 C ATOM 329 C GLN A 34 105.371 -0.241 -8.490 1.00 0.00 C ATOM 330 O GLN A 34 105.908 -0.999 -9.298 1.00 0.00 O ATOM 331 CB GLN A 34 104.955 -1.502 -6.365 1.00 0.00 C ATOM 332 CG GLN A 34 105.841 -2.706 -6.092 1.00 0.00 C ATOM 333 CD GLN A 34 106.614 -2.578 -4.794 1.00 0.00 C ATOM 334 OE1 GLN A 34 107.839 -2.693 -4.773 1.00 0.00 O ATOM 335 NE2 GLN A 34 105.899 -2.339 -3.700 1.00 0.00 N ATOM 0 H GLN A 34 104.651 0.821 -5.591 1.00 0.00 H new ATOM 0 HA GLN A 34 106.770 -0.485 -6.892 1.00 0.00 H new ATOM 0 HB2 GLN A 34 104.506 -1.173 -5.428 1.00 0.00 H new ATOM 0 HB3 GLN A 34 104.139 -1.804 -7.021 1.00 0.00 H new ATOM 0 HG2 GLN A 34 105.226 -3.605 -6.057 1.00 0.00 H new ATOM 0 HG3 GLN A 34 106.542 -2.831 -6.917 1.00 0.00 H new ATOM 0 HE21 GLN A 34 104.885 -2.251 -3.763 1.00 0.00 H new ATOM 0 HE22 GLN A 34 106.364 -2.244 -2.797 1.00 0.00 H new ATOM 344 N ASN A 35 104.490 0.690 -8.847 1.00 0.00 N ATOM 345 CA ASN A 35 104.095 0.879 -10.236 1.00 0.00 C ATOM 346 C ASN A 35 105.198 1.580 -11.018 1.00 0.00 C ATOM 347 O ASN A 35 105.750 1.027 -11.969 1.00 0.00 O ATOM 348 CB ASN A 35 102.811 1.701 -10.305 1.00 0.00 C ATOM 349 CG ASN A 35 101.986 1.388 -11.538 1.00 0.00 C ATOM 350 OD1 ASN A 35 101.469 0.282 -11.689 1.00 0.00 O ATOM 351 ND2 ASN A 35 101.858 2.365 -12.428 1.00 0.00 N ATOM 0 H ASN A 35 104.036 1.325 -8.191 1.00 0.00 H new ATOM 0 HA ASN A 35 103.921 -0.101 -10.681 1.00 0.00 H new ATOM 0 HB2 ASN A 35 102.213 1.510 -9.414 1.00 0.00 H new ATOM 0 HB3 ASN A 35 103.062 2.762 -10.299 1.00 0.00 H new ATOM 0 HD21 ASN A 35 101.314 2.213 -13.277 1.00 0.00 H new ATOM 0 HD22 ASN A 35 102.304 3.267 -12.262 1.00 0.00 H new ATOM 835 N ILE A 66 114.121 0.546 3.215 1.00 0.00 N ATOM 836 CA ILE A 66 113.923 1.772 3.977 1.00 0.00 C ATOM 837 C ILE A 66 114.840 1.829 5.196 1.00 0.00 C ATOM 838 O ILE A 66 114.997 2.884 5.811 1.00 0.00 O ATOM 839 CB ILE A 66 112.466 1.907 4.451 1.00 0.00 C ATOM 840 CG1 ILE A 66 111.498 1.511 3.333 1.00 0.00 C ATOM 841 CG2 ILE A 66 112.188 3.326 4.924 1.00 0.00 C ATOM 842 CD1 ILE A 66 111.602 2.390 2.105 1.00 0.00 C ATOM 0 HA ILE A 66 114.165 2.596 3.306 1.00 0.00 H new ATOM 0 HB ILE A 66 112.313 1.230 5.291 1.00 0.00 H new ATOM 0 HG12 ILE A 66 111.689 0.477 3.047 1.00 0.00 H new ATOM 0 HG13 ILE A 66 110.478 1.553 3.715 1.00 0.00 H new ATOM 0 HG21 ILE A 66 111.152 3.403 5.256 1.00 0.00 H new ATOM 0 HG22 ILE A 66 112.853 3.570 5.752 1.00 0.00 H new ATOM 0 HG23 ILE A 66 112.359 4.023 4.104 1.00 0.00 H new ATOM 0 HD11 ILE A 66 110.888 2.052 1.354 1.00 0.00 H new ATOM 0 HD12 ILE A 66 111.382 3.422 2.377 1.00 0.00 H new ATOM 0 HD13 ILE A 66 112.612 2.330 1.699 1.00 0.00 H new ATOM 854 N PHE A 67 115.442 0.690 5.549 1.00 0.00 N ATOM 855 CA PHE A 67 116.342 0.618 6.699 1.00 0.00 C ATOM 856 C PHE A 67 117.276 1.824 6.743 1.00 0.00 C ATOM 857 O PHE A 67 117.668 2.282 7.815 1.00 0.00 O ATOM 858 CB PHE A 67 117.160 -0.673 6.651 1.00 0.00 C ATOM 859 CG PHE A 67 117.578 -1.172 8.005 1.00 0.00 C ATOM 860 CD1 PHE A 67 116.635 -1.395 8.996 1.00 0.00 C ATOM 861 CD2 PHE A 67 118.912 -1.416 8.287 1.00 0.00 C ATOM 862 CE1 PHE A 67 117.016 -1.854 10.243 1.00 0.00 C ATOM 863 CE2 PHE A 67 119.299 -1.874 9.533 1.00 0.00 C ATOM 864 CZ PHE A 67 118.349 -2.094 10.511 1.00 0.00 C ATOM 0 H PHE A 67 115.321 -0.194 5.054 1.00 0.00 H new ATOM 0 HA PHE A 67 115.733 0.623 7.603 1.00 0.00 H new ATOM 0 HB2 PHE A 67 116.574 -1.446 6.153 1.00 0.00 H new ATOM 0 HB3 PHE A 67 118.050 -0.507 6.044 1.00 0.00 H new ATOM 0 HD1 PHE A 67 115.591 -1.208 8.792 1.00 0.00 H new ATOM 0 HD2 PHE A 67 119.658 -1.247 7.525 1.00 0.00 H new ATOM 0 HE1 PHE A 67 116.272 -2.025 11.007 1.00 0.00 H new ATOM 0 HE2 PHE A 67 120.342 -2.059 9.741 1.00 0.00 H new ATOM 0 HZ PHE A 67 118.648 -2.453 11.484 1.00 0.00 H new ATOM 874 N THR A 68 117.618 2.337 5.566 1.00 0.00 N ATOM 875 CA THR A 68 118.494 3.496 5.463 1.00 0.00 C ATOM 876 C THR A 68 117.714 4.725 5.007 1.00 0.00 C ATOM 877 O THR A 68 118.131 5.859 5.245 1.00 0.00 O ATOM 878 CB THR A 68 119.640 3.213 4.490 1.00 0.00 C ATOM 879 OG1 THR A 68 120.219 1.947 4.753 1.00 0.00 O ATOM 880 CG2 THR A 68 120.745 4.246 4.550 1.00 0.00 C ATOM 0 H THR A 68 117.301 1.967 4.670 1.00 0.00 H new ATOM 0 HA THR A 68 118.910 3.696 6.451 1.00 0.00 H new ATOM 0 HB THR A 68 119.191 3.243 3.497 1.00 0.00 H new ATOM 0 HG1 THR A 68 120.949 1.783 4.120 1.00 0.00 H new ATOM 0 HG21 THR A 68 121.526 3.986 3.835 1.00 0.00 H new ATOM 0 HG22 THR A 68 120.340 5.227 4.303 1.00 0.00 H new ATOM 0 HG23 THR A 68 121.166 4.270 5.555 1.00 0.00 H new ATOM 888 N ASP A 69 116.576 4.496 4.356 1.00 0.00 N ATOM 889 CA ASP A 69 115.740 5.590 3.877 1.00 0.00 C ATOM 890 C ASP A 69 115.015 6.258 5.037 1.00 0.00 C ATOM 891 O ASP A 69 114.845 7.478 5.057 1.00 0.00 O ATOM 892 CB ASP A 69 114.728 5.077 2.852 1.00 0.00 C ATOM 893 CG ASP A 69 114.493 6.064 1.725 1.00 0.00 C ATOM 894 OD1 ASP A 69 115.471 6.704 1.284 1.00 0.00 O ATOM 895 OD2 ASP A 69 113.333 6.197 1.284 1.00 0.00 O ATOM 0 H ASP A 69 116.214 3.565 4.149 1.00 0.00 H new ATOM 0 HA ASP A 69 116.384 6.328 3.398 1.00 0.00 H new ATOM 0 HB2 ASP A 69 115.083 4.134 2.437 1.00 0.00 H new ATOM 0 HB3 ASP A 69 113.782 4.870 3.352 1.00 0.00 H new ATOM 900 N GLN A 70 114.593 5.452 6.007 1.00 0.00 N ATOM 901 CA GLN A 70 113.892 5.969 7.175 1.00 0.00 C ATOM 902 C GLN A 70 114.829 6.806 8.039 1.00 0.00 C ATOM 903 O GLN A 70 114.406 7.770 8.678 1.00 0.00 O ATOM 904 CB GLN A 70 113.310 4.817 7.998 1.00 0.00 C ATOM 905 CG GLN A 70 112.115 5.221 8.847 1.00 0.00 C ATOM 906 CD GLN A 70 112.269 4.821 10.302 1.00 0.00 C ATOM 907 OE1 GLN A 70 111.352 4.264 10.906 1.00 0.00 O ATOM 908 NE2 GLN A 70 113.434 5.104 10.873 1.00 0.00 N ATOM 0 H GLN A 70 114.725 4.441 6.006 1.00 0.00 H new ATOM 0 HA GLN A 70 113.077 6.605 6.830 1.00 0.00 H new ATOM 0 HB2 GLN A 70 113.012 4.014 7.324 1.00 0.00 H new ATOM 0 HB3 GLN A 70 114.088 4.416 8.647 1.00 0.00 H new ATOM 0 HG2 GLN A 70 111.978 6.300 8.784 1.00 0.00 H new ATOM 0 HG3 GLN A 70 111.214 4.761 8.441 1.00 0.00 H new ATOM 0 HE21 GLN A 70 114.167 5.567 10.335 1.00 0.00 H new ATOM 0 HE22 GLN A 70 113.596 4.859 11.850 1.00 0.00 H new ATOM 917 N VAL A 71 116.104 6.430 8.052 1.00 0.00 N ATOM 918 CA VAL A 71 117.104 7.142 8.833 1.00 0.00 C ATOM 919 C VAL A 71 117.738 8.264 8.015 1.00 0.00 C ATOM 920 O VAL A 71 118.032 9.338 8.540 1.00 0.00 O ATOM 921 CB VAL A 71 118.205 6.182 9.318 1.00 0.00 C ATOM 922 CG1 VAL A 71 119.282 6.932 10.090 1.00 0.00 C ATOM 923 CG2 VAL A 71 117.607 5.073 10.170 1.00 0.00 C ATOM 0 H VAL A 71 116.468 5.634 7.528 1.00 0.00 H new ATOM 0 HA VAL A 71 116.598 7.573 9.697 1.00 0.00 H new ATOM 0 HB VAL A 71 118.672 5.731 8.442 1.00 0.00 H new ATOM 0 HG11 VAL A 71 120.048 6.230 10.421 1.00 0.00 H new ATOM 0 HG12 VAL A 71 119.735 7.685 9.445 1.00 0.00 H new ATOM 0 HG13 VAL A 71 118.836 7.418 10.957 1.00 0.00 H new ATOM 0 HG21 VAL A 71 118.400 4.404 10.504 1.00 0.00 H new ATOM 0 HG22 VAL A 71 117.110 5.508 11.037 1.00 0.00 H new ATOM 0 HG23 VAL A 71 116.883 4.511 9.580 1.00 0.00 H new ATOM 933 N LEU A 72 117.945 8.007 6.728 1.00 0.00 N ATOM 934 CA LEU A 72 118.543 8.997 5.838 1.00 0.00 C ATOM 935 C LEU A 72 117.697 10.265 5.785 1.00 0.00 C ATOM 936 O LEU A 72 118.213 11.356 5.548 1.00 0.00 O ATOM 937 CB LEU A 72 118.705 8.417 4.431 1.00 0.00 C ATOM 938 CG LEU A 72 119.269 9.388 3.391 1.00 0.00 C ATOM 939 CD1 LEU A 72 120.133 8.648 2.381 1.00 0.00 C ATOM 940 CD2 LEU A 72 118.142 10.129 2.689 1.00 0.00 C ATOM 0 H LEU A 72 117.708 7.123 6.278 1.00 0.00 H new ATOM 0 HA LEU A 72 119.526 9.256 6.232 1.00 0.00 H new ATOM 0 HB2 LEU A 72 119.360 7.547 4.486 1.00 0.00 H new ATOM 0 HB3 LEU A 72 117.733 8.063 4.086 1.00 0.00 H new ATOM 0 HG LEU A 72 119.894 10.118 3.905 1.00 0.00 H new ATOM 0 HD11 LEU A 72 120.525 9.355 1.650 1.00 0.00 H new ATOM 0 HD12 LEU A 72 120.962 8.163 2.897 1.00 0.00 H new ATOM 0 HD13 LEU A 72 119.532 7.895 1.871 1.00 0.00 H new ATOM 0 HD21 LEU A 72 118.561 10.815 1.953 1.00 0.00 H new ATOM 0 HD22 LEU A 72 117.492 9.412 2.188 1.00 0.00 H new ATOM 0 HD23 LEU A 72 117.564 10.692 3.422 1.00 0.00 H new ATOM 952 N SER A 73 116.396 10.113 6.007 1.00 0.00 N ATOM 953 CA SER A 73 115.481 11.247 5.986 1.00 0.00 C ATOM 954 C SER A 73 115.562 12.037 7.288 1.00 0.00 C ATOM 955 O SER A 73 115.260 13.230 7.320 1.00 0.00 O ATOM 956 CB SER A 73 114.047 10.769 5.755 1.00 0.00 C ATOM 957 OG SER A 73 113.823 10.464 4.390 1.00 0.00 O ATOM 0 H SER A 73 115.952 9.216 6.203 1.00 0.00 H new ATOM 0 HA SER A 73 115.775 11.902 5.166 1.00 0.00 H new ATOM 0 HB2 SER A 73 113.852 9.886 6.364 1.00 0.00 H new ATOM 0 HB3 SER A 73 113.347 11.540 6.078 1.00 0.00 H new ATOM 0 HG SER A 73 114.043 9.524 4.224 1.00 0.00 H new ATOM 963 N VAL A 74 115.972 11.367 8.361 1.00 0.00 N ATOM 964 CA VAL A 74 116.094 12.011 9.662 1.00 0.00 C ATOM 965 C VAL A 74 117.048 13.198 9.591 1.00 0.00 C ATOM 966 O VAL A 74 116.880 14.186 10.307 1.00 0.00 O ATOM 967 CB VAL A 74 116.582 11.019 10.734 1.00 0.00 C ATOM 968 CG1 VAL A 74 116.766 11.713 12.076 1.00 0.00 C ATOM 969 CG2 VAL A 74 115.608 9.858 10.859 1.00 0.00 C ATOM 0 H VAL A 74 116.225 10.379 8.354 1.00 0.00 H new ATOM 0 HA VAL A 74 115.103 12.366 9.943 1.00 0.00 H new ATOM 0 HB VAL A 74 117.551 10.629 10.424 1.00 0.00 H new ATOM 0 HG11 VAL A 74 117.111 10.990 12.815 1.00 0.00 H new ATOM 0 HG12 VAL A 74 117.503 12.509 11.976 1.00 0.00 H new ATOM 0 HG13 VAL A 74 115.816 12.137 12.400 1.00 0.00 H new ATOM 0 HG21 VAL A 74 115.965 9.164 11.620 1.00 0.00 H new ATOM 0 HG22 VAL A 74 114.626 10.236 11.144 1.00 0.00 H new ATOM 0 HG23 VAL A 74 115.534 9.341 9.902 1.00 0.00 H new