USER MOD reduce.3.24.130724 H: found=0, std=0, add=230, rem=0, adj=10 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 Set 1.1: A 28 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 31 THR OG1 : rot -17:sc= -0.0579 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=-0.29) 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 -79:sc= 1.17 USER MOD Single : A 24 SER OG : rot 91:sc= 1.19 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ -159:sc=-0.00895 (180deg=-0.0327) USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=-0.03) USER MOD Single : A 35 ASN : amide:sc= -0.0415 K(o=-0.041,f=-1.3) USER MOD Single : A 68 THR OG1 : rot 180:sc= 0 USER MOD Single : A 70 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 73 SER OG : rot 84:sc= 0.481 USER MOD ----------------------------------------------------------------- ATOM 35 N LEU A 15 80.544 -2.140 -12.513 1.00 0.00 N ATOM 36 CA LEU A 15 81.268 -0.947 -12.102 1.00 0.00 C ATOM 37 C LEU A 15 82.222 -1.269 -10.957 1.00 0.00 C ATOM 38 O LEU A 15 83.247 -0.610 -10.786 1.00 0.00 O ATOM 39 CB LEU A 15 80.289 0.150 -11.676 1.00 0.00 C ATOM 40 CG LEU A 15 79.496 -0.149 -10.403 1.00 0.00 C ATOM 41 CD1 LEU A 15 80.271 0.297 -9.173 1.00 0.00 C ATOM 42 CD2 LEU A 15 78.135 0.529 -10.453 1.00 0.00 C ATOM 0 HA LEU A 15 81.850 -0.589 -12.951 1.00 0.00 H new ATOM 0 HB2 LEU A 15 80.845 1.076 -11.530 1.00 0.00 H new ATOM 0 HB3 LEU A 15 79.586 0.325 -12.491 1.00 0.00 H new ATOM 0 HG LEU A 15 79.342 -1.226 -10.338 1.00 0.00 H new ATOM 0 HD11 LEU A 15 79.691 0.076 -8.277 1.00 0.00 H new ATOM 0 HD12 LEU A 15 81.222 -0.234 -9.130 1.00 0.00 H new ATOM 0 HD13 LEU A 15 80.457 1.370 -9.229 1.00 0.00 H new ATOM 0 HD21 LEU A 15 77.584 0.306 -9.540 1.00 0.00 H new ATOM 0 HD22 LEU A 15 78.269 1.607 -10.542 1.00 0.00 H new ATOM 0 HD23 LEU A 15 77.576 0.160 -11.313 1.00 0.00 H new ATOM 54 N THR A 16 81.879 -2.292 -10.179 1.00 0.00 N ATOM 55 CA THR A 16 82.711 -2.705 -9.055 1.00 0.00 C ATOM 56 C THR A 16 83.948 -3.445 -9.544 1.00 0.00 C ATOM 57 O THR A 16 84.997 -3.410 -8.901 1.00 0.00 O ATOM 58 CB THR A 16 81.914 -3.592 -8.097 1.00 0.00 C ATOM 59 OG1 THR A 16 80.663 -3.002 -7.790 1.00 0.00 O ATOM 60 CG2 THR A 16 82.630 -3.856 -6.790 1.00 0.00 C ATOM 0 H THR A 16 81.033 -2.848 -10.306 1.00 0.00 H new ATOM 0 HA THR A 16 83.030 -1.809 -8.522 1.00 0.00 H new ATOM 0 HB THR A 16 81.786 -4.540 -8.620 1.00 0.00 H new ATOM 0 HG1 THR A 16 80.168 -3.585 -7.178 1.00 0.00 H new ATOM 0 HG21 THR A 16 82.010 -4.491 -6.157 1.00 0.00 H new ATOM 0 HG22 THR A 16 83.578 -4.357 -6.989 1.00 0.00 H new ATOM 0 HG23 THR A 16 82.819 -2.911 -6.281 1.00 0.00 H new ATOM 68 N GLN A 17 83.826 -4.110 -10.690 1.00 0.00 N ATOM 69 CA GLN A 17 84.947 -4.843 -11.256 1.00 0.00 C ATOM 70 C GLN A 17 86.088 -3.884 -11.587 1.00 0.00 C ATOM 71 O GLN A 17 87.227 -4.094 -11.170 1.00 0.00 O ATOM 72 CB GLN A 17 84.504 -5.627 -12.503 1.00 0.00 C ATOM 73 CG GLN A 17 84.927 -5.003 -13.826 1.00 0.00 C ATOM 74 CD GLN A 17 84.832 -5.973 -14.987 1.00 0.00 C ATOM 75 OE1 GLN A 17 84.006 -6.886 -14.983 1.00 0.00 O ATOM 76 NE2 GLN A 17 85.680 -5.780 -15.990 1.00 0.00 N ATOM 0 H GLN A 17 82.967 -4.155 -11.239 1.00 0.00 H new ATOM 0 HA GLN A 17 85.307 -5.561 -10.519 1.00 0.00 H new ATOM 0 HB2 GLN A 17 84.911 -6.636 -12.445 1.00 0.00 H new ATOM 0 HB3 GLN A 17 83.418 -5.720 -12.491 1.00 0.00 H new ATOM 0 HG2 GLN A 17 84.300 -4.135 -14.031 1.00 0.00 H new ATOM 0 HG3 GLN A 17 85.952 -4.643 -13.742 1.00 0.00 H new ATOM 0 HE21 GLN A 17 86.348 -5.010 -15.952 1.00 0.00 H new ATOM 0 HE22 GLN A 17 85.663 -6.401 -16.799 1.00 0.00 H new ATOM 85 N VAL A 18 85.770 -2.826 -12.330 1.00 0.00 N ATOM 86 CA VAL A 18 86.772 -1.835 -12.700 1.00 0.00 C ATOM 87 C VAL A 18 87.324 -1.180 -11.449 1.00 0.00 C ATOM 88 O VAL A 18 88.509 -0.860 -11.371 1.00 0.00 O ATOM 89 CB VAL A 18 86.215 -0.737 -13.628 1.00 0.00 C ATOM 90 CG1 VAL A 18 87.331 -0.135 -14.466 1.00 0.00 C ATOM 91 CG2 VAL A 18 85.107 -1.278 -14.521 1.00 0.00 C ATOM 0 H VAL A 18 84.833 -2.636 -12.684 1.00 0.00 H new ATOM 0 HA VAL A 18 87.554 -2.365 -13.245 1.00 0.00 H new ATOM 0 HB VAL A 18 85.786 0.046 -13.003 1.00 0.00 H new ATOM 0 HG11 VAL A 18 86.921 0.638 -15.116 1.00 0.00 H new ATOM 0 HG12 VAL A 18 88.083 0.303 -13.810 1.00 0.00 H new ATOM 0 HG13 VAL A 18 87.790 -0.914 -15.074 1.00 0.00 H new ATOM 0 HG21 VAL A 18 84.735 -0.480 -15.163 1.00 0.00 H new ATOM 0 HG22 VAL A 18 85.499 -2.087 -15.137 1.00 0.00 H new ATOM 0 HG23 VAL A 18 84.293 -1.655 -13.902 1.00 0.00 H new ATOM 101 N LYS A 19 86.456 -1.003 -10.458 1.00 0.00 N ATOM 102 CA LYS A 19 86.861 -0.408 -9.195 1.00 0.00 C ATOM 103 C LYS A 19 88.026 -1.192 -8.607 1.00 0.00 C ATOM 104 O LYS A 19 88.839 -0.651 -7.857 1.00 0.00 O ATOM 105 CB LYS A 19 85.687 -0.379 -8.213 1.00 0.00 C ATOM 106 CG LYS A 19 85.182 1.022 -7.910 1.00 0.00 C ATOM 107 CD LYS A 19 85.779 1.564 -6.621 1.00 0.00 C ATOM 108 CE LYS A 19 85.262 0.807 -5.408 1.00 0.00 C ATOM 109 NZ LYS A 19 85.070 1.703 -4.235 1.00 0.00 N ATOM 0 H LYS A 19 85.471 -1.263 -10.507 1.00 0.00 H new ATOM 0 HA LYS A 19 87.179 0.619 -9.375 1.00 0.00 H new ATOM 0 HB2 LYS A 19 84.868 -0.971 -8.621 1.00 0.00 H new ATOM 0 HB3 LYS A 19 85.992 -0.856 -7.281 1.00 0.00 H new ATOM 0 HG2 LYS A 19 85.434 1.687 -8.736 1.00 0.00 H new ATOM 0 HG3 LYS A 19 84.095 1.009 -7.831 1.00 0.00 H new ATOM 0 HD2 LYS A 19 86.866 1.489 -6.662 1.00 0.00 H new ATOM 0 HD3 LYS A 19 85.536 2.622 -6.522 1.00 0.00 H new ATOM 0 HE2 LYS A 19 84.316 0.326 -5.656 1.00 0.00 H new ATOM 0 HE3 LYS A 19 85.964 0.014 -5.148 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 84.717 1.149 -3.429 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 85.978 2.143 -3.982 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 84.381 2.445 -4.474 1.00 0.00 H new ATOM 123 N GLU A 20 88.112 -2.469 -8.972 1.00 0.00 N ATOM 124 CA GLU A 20 89.193 -3.322 -8.499 1.00 0.00 C ATOM 125 C GLU A 20 90.472 -3.032 -9.279 1.00 0.00 C ATOM 126 O GLU A 20 91.578 -3.289 -8.802 1.00 0.00 O ATOM 127 CB GLU A 20 88.815 -4.797 -8.646 1.00 0.00 C ATOM 128 CG GLU A 20 87.487 -5.152 -7.999 1.00 0.00 C ATOM 129 CD GLU A 20 87.378 -6.626 -7.664 1.00 0.00 C ATOM 130 OE1 GLU A 20 87.902 -7.453 -8.439 1.00 0.00 O ATOM 131 OE2 GLU A 20 86.769 -6.955 -6.624 1.00 0.00 O ATOM 0 H GLU A 20 87.447 -2.932 -9.592 1.00 0.00 H new ATOM 0 HA GLU A 20 89.364 -3.109 -7.444 1.00 0.00 H new ATOM 0 HB2 GLU A 20 88.772 -5.049 -9.706 1.00 0.00 H new ATOM 0 HB3 GLU A 20 89.600 -5.410 -8.204 1.00 0.00 H new ATOM 0 HG2 GLU A 20 87.362 -4.566 -7.088 1.00 0.00 H new ATOM 0 HG3 GLU A 20 86.674 -4.875 -8.670 1.00 0.00 H new ATOM 138 N SER A 21 90.307 -2.489 -10.483 1.00 0.00 N ATOM 139 CA SER A 21 91.433 -2.156 -11.341 1.00 0.00 C ATOM 140 C SER A 21 91.813 -0.687 -11.196 1.00 0.00 C ATOM 141 O SER A 21 92.967 -0.361 -10.914 1.00 0.00 O ATOM 142 CB SER A 21 91.083 -2.451 -12.793 1.00 0.00 C ATOM 143 OG SER A 21 91.921 -3.458 -13.330 1.00 0.00 O ATOM 0 H SER A 21 89.396 -2.270 -10.885 1.00 0.00 H new ATOM 0 HA SER A 21 92.284 -2.766 -11.038 1.00 0.00 H new ATOM 0 HB2 SER A 21 90.042 -2.767 -12.861 1.00 0.00 H new ATOM 0 HB3 SER A 21 91.180 -1.541 -13.385 1.00 0.00 H new ATOM 0 HG SER A 21 91.672 -3.628 -14.263 1.00 0.00 H new ATOM 149 N LEU A 22 90.837 0.203 -11.383 1.00 0.00 N ATOM 150 CA LEU A 22 91.090 1.633 -11.263 1.00 0.00 C ATOM 151 C LEU A 22 91.566 1.973 -9.854 1.00 0.00 C ATOM 152 O LEU A 22 92.158 3.027 -9.624 1.00 0.00 O ATOM 153 CB LEU A 22 89.831 2.432 -11.601 1.00 0.00 C ATOM 154 CG LEU A 22 88.610 2.104 -10.743 1.00 0.00 C ATOM 155 CD1 LEU A 22 88.486 3.089 -9.591 1.00 0.00 C ATOM 156 CD2 LEU A 22 87.345 2.106 -11.588 1.00 0.00 C ATOM 0 H LEU A 22 89.874 -0.041 -11.616 1.00 0.00 H new ATOM 0 HA LEU A 22 91.873 1.903 -11.972 1.00 0.00 H new ATOM 0 HB2 LEU A 22 90.054 3.494 -11.498 1.00 0.00 H new ATOM 0 HB3 LEU A 22 89.579 2.259 -12.647 1.00 0.00 H new ATOM 0 HG LEU A 22 88.742 1.105 -10.327 1.00 0.00 H new ATOM 0 HD11 LEU A 22 87.611 2.839 -8.991 1.00 0.00 H new ATOM 0 HD12 LEU A 22 89.379 3.036 -8.969 1.00 0.00 H new ATOM 0 HD13 LEU A 22 88.379 4.099 -9.986 1.00 0.00 H new ATOM 0 HD21 LEU A 22 86.487 1.870 -10.959 1.00 0.00 H new ATOM 0 HD22 LEU A 22 87.208 3.091 -12.035 1.00 0.00 H new ATOM 0 HD23 LEU A 22 87.433 1.359 -12.376 1.00 0.00 H new ATOM 168 N SER A 23 91.309 1.065 -8.918 1.00 0.00 N ATOM 169 CA SER A 23 91.716 1.258 -7.532 1.00 0.00 C ATOM 170 C SER A 23 92.749 0.213 -7.111 1.00 0.00 C ATOM 171 O SER A 23 93.208 0.212 -5.969 1.00 0.00 O ATOM 172 CB SER A 23 90.496 1.200 -6.606 1.00 0.00 C ATOM 173 OG SER A 23 90.362 -0.077 -6.004 1.00 0.00 O ATOM 0 H SER A 23 90.820 0.187 -9.095 1.00 0.00 H new ATOM 0 HA SER A 23 92.176 2.243 -7.450 1.00 0.00 H new ATOM 0 HB2 SER A 23 90.589 1.961 -5.831 1.00 0.00 H new ATOM 0 HB3 SER A 23 89.595 1.432 -7.174 1.00 0.00 H new ATOM 0 HG SER A 23 89.960 -0.700 -6.645 1.00 0.00 H new ATOM 179 N SER A 24 93.116 -0.677 -8.034 1.00 0.00 N ATOM 180 CA SER A 24 94.097 -1.715 -7.735 1.00 0.00 C ATOM 181 C SER A 24 95.429 -1.107 -7.307 1.00 0.00 C ATOM 182 O SER A 24 96.237 -1.762 -6.648 1.00 0.00 O ATOM 183 CB SER A 24 94.298 -2.626 -8.948 1.00 0.00 C ATOM 184 OG SER A 24 93.963 -3.968 -8.640 1.00 0.00 O ATOM 0 H SER A 24 92.751 -0.699 -8.986 1.00 0.00 H new ATOM 0 HA SER A 24 93.713 -2.310 -6.906 1.00 0.00 H new ATOM 0 HB2 SER A 24 93.682 -2.275 -9.776 1.00 0.00 H new ATOM 0 HB3 SER A 24 95.336 -2.574 -9.278 1.00 0.00 H new ATOM 0 HG SER A 24 93.019 -4.126 -8.850 1.00 0.00 H new ATOM 190 N TYR A 25 95.646 0.151 -7.668 1.00 0.00 N ATOM 191 CA TYR A 25 96.870 0.847 -7.303 1.00 0.00 C ATOM 192 C TYR A 25 96.648 1.668 -6.041 1.00 0.00 C ATOM 193 O TYR A 25 97.600 2.087 -5.381 1.00 0.00 O ATOM 194 CB TYR A 25 97.340 1.749 -8.447 1.00 0.00 C ATOM 195 CG TYR A 25 97.976 0.993 -9.592 1.00 0.00 C ATOM 196 CD1 TYR A 25 97.225 0.130 -10.381 1.00 0.00 C ATOM 197 CD2 TYR A 25 99.325 1.141 -9.883 1.00 0.00 C ATOM 198 CE1 TYR A 25 97.803 -0.564 -11.428 1.00 0.00 C ATOM 199 CE2 TYR A 25 99.910 0.451 -10.929 1.00 0.00 C ATOM 200 CZ TYR A 25 99.144 -0.399 -11.697 1.00 0.00 C ATOM 201 OH TYR A 25 99.722 -1.089 -12.739 1.00 0.00 O ATOM 0 H TYR A 25 94.989 0.709 -8.213 1.00 0.00 H new ATOM 0 HA TYR A 25 97.646 0.106 -7.110 1.00 0.00 H new ATOM 0 HB2 TYR A 25 96.489 2.316 -8.825 1.00 0.00 H new ATOM 0 HB3 TYR A 25 98.057 2.472 -8.057 1.00 0.00 H new ATOM 0 HD1 TYR A 25 96.173 -0.001 -10.173 1.00 0.00 H new ATOM 0 HD2 TYR A 25 99.928 1.806 -9.283 1.00 0.00 H new ATOM 0 HE1 TYR A 25 97.206 -1.232 -12.032 1.00 0.00 H new ATOM 0 HE2 TYR A 25 100.961 0.578 -11.143 1.00 0.00 H new ATOM 0 HH TYR A 25 100.673 -0.860 -12.795 1.00 0.00 H new ATOM 211 N TRP A 26 95.381 1.870 -5.697 1.00 0.00 N ATOM 212 CA TRP A 26 95.023 2.609 -4.498 1.00 0.00 C ATOM 213 C TRP A 26 94.852 1.637 -3.343 1.00 0.00 C ATOM 214 O TRP A 26 95.051 1.988 -2.180 1.00 0.00 O ATOM 215 CB TRP A 26 93.736 3.406 -4.718 1.00 0.00 C ATOM 216 CG TRP A 26 93.353 4.252 -3.542 1.00 0.00 C ATOM 217 CD1 TRP A 26 92.991 3.815 -2.300 1.00 0.00 C ATOM 218 CD2 TRP A 26 93.292 5.681 -3.497 1.00 0.00 C ATOM 219 NE1 TRP A 26 92.709 4.884 -1.487 1.00 0.00 N ATOM 220 CE2 TRP A 26 92.887 6.041 -2.199 1.00 0.00 C ATOM 221 CE3 TRP A 26 93.542 6.693 -4.430 1.00 0.00 C ATOM 222 CZ2 TRP A 26 92.726 7.370 -1.809 1.00 0.00 C ATOM 223 CZ3 TRP A 26 93.382 8.010 -4.042 1.00 0.00 C ATOM 224 CH2 TRP A 26 92.978 8.338 -2.741 1.00 0.00 C ATOM 0 H TRP A 26 94.584 1.530 -6.235 1.00 0.00 H new ATOM 0 HA TRP A 26 95.819 3.315 -4.263 1.00 0.00 H new ATOM 0 HB2 TRP A 26 93.858 4.046 -5.592 1.00 0.00 H new ATOM 0 HB3 TRP A 26 92.923 2.715 -4.940 1.00 0.00 H new ATOM 0 HD1 TRP A 26 92.935 2.779 -2.001 1.00 0.00 H new ATOM 0 HE1 TRP A 26 92.415 4.827 -0.512 1.00 0.00 H new ATOM 0 HE3 TRP A 26 93.854 6.450 -5.435 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 92.414 7.625 -0.807 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 93.572 8.800 -4.754 1.00 0.00 H new ATOM 0 HH2 TRP A 26 92.863 9.377 -2.469 1.00 0.00 H new ATOM 235 N GLU A 27 94.501 0.399 -3.682 1.00 0.00 N ATOM 236 CA GLU A 27 94.323 -0.644 -2.685 1.00 0.00 C ATOM 237 C GLU A 27 95.659 -1.302 -2.364 1.00 0.00 C ATOM 238 O GLU A 27 95.835 -1.882 -1.293 1.00 0.00 O ATOM 239 CB GLU A 27 93.322 -1.692 -3.176 1.00 0.00 C ATOM 240 CG GLU A 27 92.420 -2.234 -2.079 1.00 0.00 C ATOM 241 CD GLU A 27 93.127 -3.232 -1.184 1.00 0.00 C ATOM 242 OE1 GLU A 27 93.773 -2.799 -0.206 1.00 0.00 O ATOM 243 OE2 GLU A 27 93.035 -4.447 -1.460 1.00 0.00 O ATOM 0 H GLU A 27 94.335 0.097 -4.642 1.00 0.00 H new ATOM 0 HA GLU A 27 93.929 -0.188 -1.777 1.00 0.00 H new ATOM 0 HB2 GLU A 27 92.704 -1.253 -3.959 1.00 0.00 H new ATOM 0 HB3 GLU A 27 93.868 -2.520 -3.628 1.00 0.00 H new ATOM 0 HG2 GLU A 27 92.052 -1.406 -1.474 1.00 0.00 H new ATOM 0 HG3 GLU A 27 91.550 -2.710 -2.531 1.00 0.00 H new ATOM 250 N SER A 28 96.601 -1.196 -3.295 1.00 0.00 N ATOM 251 CA SER A 28 97.925 -1.766 -3.109 1.00 0.00 C ATOM 252 C SER A 28 98.762 -0.865 -2.220 1.00 0.00 C ATOM 253 O SER A 28 99.426 -1.325 -1.292 1.00 0.00 O ATOM 254 CB SER A 28 98.613 -1.953 -4.459 1.00 0.00 C ATOM 255 OG SER A 28 99.603 -2.964 -4.396 1.00 0.00 O ATOM 0 H SER A 28 96.469 -0.719 -4.187 1.00 0.00 H new ATOM 0 HA SER A 28 97.822 -2.739 -2.629 1.00 0.00 H new ATOM 0 HB2 SER A 28 97.872 -2.213 -5.214 1.00 0.00 H new ATOM 0 HB3 SER A 28 99.069 -1.013 -4.771 1.00 0.00 H new ATOM 0 HG SER A 28 100.026 -3.063 -5.275 1.00 0.00 H new ATOM 261 N ALA A 29 98.709 0.428 -2.503 1.00 0.00 N ATOM 262 CA ALA A 29 99.447 1.409 -1.719 1.00 0.00 C ATOM 263 C ALA A 29 99.176 1.209 -0.233 1.00 0.00 C ATOM 264 O ALA A 29 100.022 1.506 0.611 1.00 0.00 O ATOM 265 CB ALA A 29 99.072 2.821 -2.145 1.00 0.00 C ATOM 0 H ALA A 29 98.163 0.823 -3.269 1.00 0.00 H new ATOM 0 HA ALA A 29 100.513 1.268 -1.899 1.00 0.00 H new ATOM 0 HB1 ALA A 29 99.632 3.542 -1.549 1.00 0.00 H new ATOM 0 HB2 ALA A 29 99.311 2.958 -3.200 1.00 0.00 H new ATOM 0 HB3 ALA A 29 98.004 2.976 -1.992 1.00 0.00 H new ATOM 271 N LYS A 30 97.990 0.690 0.075 1.00 0.00 N ATOM 272 CA LYS A 30 97.602 0.430 1.453 1.00 0.00 C ATOM 273 C LYS A 30 98.076 -0.953 1.891 1.00 0.00 C ATOM 274 O LYS A 30 98.352 -1.178 3.069 1.00 0.00 O ATOM 275 CB LYS A 30 96.084 0.536 1.608 1.00 0.00 C ATOM 276 CG LYS A 30 95.649 1.144 2.932 1.00 0.00 C ATOM 277 CD LYS A 30 95.710 2.663 2.895 1.00 0.00 C ATOM 278 CE LYS A 30 94.341 3.269 2.635 1.00 0.00 C ATOM 279 NZ LYS A 30 94.159 3.639 1.205 1.00 0.00 N ATOM 0 H LYS A 30 97.281 0.442 -0.615 1.00 0.00 H new ATOM 0 HA LYS A 30 98.074 1.179 2.089 1.00 0.00 H new ATOM 0 HB2 LYS A 30 95.685 1.139 0.792 1.00 0.00 H new ATOM 0 HB3 LYS A 30 95.647 -0.458 1.513 1.00 0.00 H new ATOM 0 HG2 LYS A 30 94.633 0.825 3.163 1.00 0.00 H new ATOM 0 HG3 LYS A 30 96.289 0.773 3.732 1.00 0.00 H new ATOM 0 HD2 LYS A 30 96.100 3.036 3.842 1.00 0.00 H new ATOM 0 HD3 LYS A 30 96.404 2.982 2.117 1.00 0.00 H new ATOM 0 HE2 LYS A 30 93.568 2.558 2.927 1.00 0.00 H new ATOM 0 HE3 LYS A 30 94.212 4.154 3.258 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 93.402 4.347 1.123 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 95.046 4.036 0.834 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 93.902 2.793 0.657 1.00 0.00 H new ATOM 293 N THR A 31 98.174 -1.876 0.935 1.00 0.00 N ATOM 294 CA THR A 31 98.622 -3.232 1.234 1.00 0.00 C ATOM 295 C THR A 31 100.113 -3.250 1.557 1.00 0.00 C ATOM 296 O THR A 31 100.577 -4.076 2.343 1.00 0.00 O ATOM 297 CB THR A 31 98.332 -4.164 0.057 1.00 0.00 C ATOM 298 OG1 THR A 31 99.059 -3.765 -1.092 1.00 0.00 O ATOM 299 CG2 THR A 31 96.867 -4.215 -0.321 1.00 0.00 C ATOM 0 H THR A 31 97.950 -1.710 -0.046 1.00 0.00 H new ATOM 0 HA THR A 31 98.072 -3.584 2.107 1.00 0.00 H new ATOM 0 HB THR A 31 98.638 -5.155 0.393 1.00 0.00 H new ATOM 0 HG1 THR A 31 99.379 -2.846 -0.974 1.00 0.00 H new ATOM 0 HG21 THR A 31 96.732 -4.894 -1.163 1.00 0.00 H new ATOM 0 HG22 THR A 31 96.284 -4.570 0.529 1.00 0.00 H new ATOM 0 HG23 THR A 31 96.529 -3.218 -0.602 1.00 0.00 H new ATOM 307 N ALA A 32 100.856 -2.331 0.949 1.00 0.00 N ATOM 308 CA ALA A 32 102.294 -2.242 1.176 1.00 0.00 C ATOM 309 C ALA A 32 102.646 -1.026 2.031 1.00 0.00 C ATOM 310 O ALA A 32 103.795 -0.588 2.056 1.00 0.00 O ATOM 311 CB ALA A 32 103.035 -2.187 -0.151 1.00 0.00 C ATOM 0 H ALA A 32 100.487 -1.639 0.297 1.00 0.00 H new ATOM 0 HA ALA A 32 102.605 -3.135 1.718 1.00 0.00 H new ATOM 0 HB1 ALA A 32 104.107 -2.121 0.033 1.00 0.00 H new ATOM 0 HB2 ALA A 32 102.821 -3.088 -0.725 1.00 0.00 H new ATOM 0 HB3 ALA A 32 102.709 -1.312 -0.714 1.00 0.00 H new ATOM 317 N ALA A 33 101.653 -0.492 2.736 1.00 0.00 N ATOM 318 CA ALA A 33 101.865 0.666 3.595 1.00 0.00 C ATOM 319 C ALA A 33 102.091 0.230 5.036 1.00 0.00 C ATOM 320 O ALA A 33 103.054 0.649 5.678 1.00 0.00 O ATOM 321 CB ALA A 33 100.680 1.616 3.505 1.00 0.00 C ATOM 0 H ALA A 33 100.695 -0.843 2.729 1.00 0.00 H new ATOM 0 HA ALA A 33 102.757 1.191 3.253 1.00 0.00 H new ATOM 0 HB1 ALA A 33 100.853 2.476 4.152 1.00 0.00 H new ATOM 0 HB2 ALA A 33 100.562 1.954 2.476 1.00 0.00 H new ATOM 0 HB3 ALA A 33 99.774 1.099 3.823 1.00 0.00 H new ATOM 327 N GLN A 34 101.199 -0.619 5.538 1.00 0.00 N ATOM 328 CA GLN A 34 101.307 -1.119 6.903 1.00 0.00 C ATOM 329 C GLN A 34 102.624 -1.862 7.105 1.00 0.00 C ATOM 330 O GLN A 34 103.107 -1.995 8.230 1.00 0.00 O ATOM 331 CB GLN A 34 100.130 -2.042 7.226 1.00 0.00 C ATOM 332 CG GLN A 34 98.954 -1.324 7.869 1.00 0.00 C ATOM 333 CD GLN A 34 98.617 -1.869 9.243 1.00 0.00 C ATOM 334 OE1 GLN A 34 99.472 -1.930 10.127 1.00 0.00 O ATOM 335 NE2 GLN A 34 97.364 -2.269 9.430 1.00 0.00 N ATOM 0 H GLN A 34 100.395 -0.974 5.020 1.00 0.00 H new ATOM 0 HA GLN A 34 101.284 -0.265 7.580 1.00 0.00 H new ATOM 0 HB2 GLN A 34 99.793 -2.523 6.308 1.00 0.00 H new ATOM 0 HB3 GLN A 34 100.472 -2.833 7.894 1.00 0.00 H new ATOM 0 HG2 GLN A 34 99.182 -0.261 7.950 1.00 0.00 H new ATOM 0 HG3 GLN A 34 98.081 -1.414 7.223 1.00 0.00 H new ATOM 0 HE21 GLN A 34 96.688 -2.200 8.669 1.00 0.00 H new ATOM 0 HE22 GLN A 34 97.078 -2.645 10.334 1.00 0.00 H new ATOM 344 N ASN A 35 103.202 -2.340 6.008 1.00 0.00 N ATOM 345 CA ASN A 35 104.465 -3.063 6.059 1.00 0.00 C ATOM 346 C ASN A 35 105.628 -2.098 6.249 1.00 0.00 C ATOM 347 O ASN A 35 106.321 -2.133 7.266 1.00 0.00 O ATOM 348 CB ASN A 35 104.661 -3.865 4.774 1.00 0.00 C ATOM 349 CG ASN A 35 105.529 -5.091 4.982 1.00 0.00 C ATOM 350 OD1 ASN A 35 106.140 -5.261 6.036 1.00 0.00 O ATOM 351 ND2 ASN A 35 105.587 -5.952 3.973 1.00 0.00 N ATOM 0 H ASN A 35 102.813 -2.239 5.070 1.00 0.00 H new ATOM 0 HA ASN A 35 104.437 -3.746 6.908 1.00 0.00 H new ATOM 0 HB2 ASN A 35 103.689 -4.173 4.390 1.00 0.00 H new ATOM 0 HB3 ASN A 35 105.115 -3.226 4.016 1.00 0.00 H new ATOM 0 HD21 ASN A 35 106.155 -6.795 4.054 1.00 0.00 H new ATOM 0 HD22 ASN A 35 105.063 -5.770 3.117 1.00 0.00 H new ATOM 835 N ILE A 66 115.354 -3.617 -0.836 1.00 0.00 N ATOM 836 CA ILE A 66 115.571 -3.422 -2.261 1.00 0.00 C ATOM 837 C ILE A 66 116.128 -4.687 -2.916 1.00 0.00 C ATOM 838 O ILE A 66 116.189 -4.783 -4.140 1.00 0.00 O ATOM 839 CB ILE A 66 116.545 -2.259 -2.520 1.00 0.00 C ATOM 840 CG1 ILE A 66 116.237 -1.083 -1.591 1.00 0.00 C ATOM 841 CG2 ILE A 66 116.479 -1.819 -3.976 1.00 0.00 C ATOM 842 CD1 ILE A 66 114.864 -0.484 -1.808 1.00 0.00 C ATOM 0 HA ILE A 66 114.601 -3.187 -2.699 1.00 0.00 H new ATOM 0 HB ILE A 66 117.557 -2.607 -2.312 1.00 0.00 H new ATOM 0 HG12 ILE A 66 116.320 -1.416 -0.557 1.00 0.00 H new ATOM 0 HG13 ILE A 66 116.990 -0.308 -1.737 1.00 0.00 H new ATOM 0 HG21 ILE A 66 117.175 -0.996 -4.139 1.00 0.00 H new ATOM 0 HG22 ILE A 66 116.748 -2.655 -4.621 1.00 0.00 H new ATOM 0 HG23 ILE A 66 115.467 -1.490 -4.211 1.00 0.00 H new ATOM 0 HD11 ILE A 66 114.715 0.344 -1.115 1.00 0.00 H new ATOM 0 HD12 ILE A 66 114.784 -0.119 -2.832 1.00 0.00 H new ATOM 0 HD13 ILE A 66 114.103 -1.245 -1.633 1.00 0.00 H new ATOM 854 N PHE A 67 116.531 -5.657 -2.093 1.00 0.00 N ATOM 855 CA PHE A 67 117.081 -6.914 -2.599 1.00 0.00 C ATOM 856 C PHE A 67 116.245 -7.453 -3.756 1.00 0.00 C ATOM 857 O PHE A 67 116.761 -8.118 -4.653 1.00 0.00 O ATOM 858 CB PHE A 67 117.148 -7.952 -1.476 1.00 0.00 C ATOM 859 CG PHE A 67 118.386 -8.803 -1.519 1.00 0.00 C ATOM 860 CD1 PHE A 67 119.610 -8.286 -1.125 1.00 0.00 C ATOM 861 CD2 PHE A 67 118.324 -10.117 -1.952 1.00 0.00 C ATOM 862 CE1 PHE A 67 120.750 -9.066 -1.163 1.00 0.00 C ATOM 863 CE2 PHE A 67 119.461 -10.901 -1.993 1.00 0.00 C ATOM 864 CZ PHE A 67 120.676 -10.375 -1.597 1.00 0.00 C ATOM 0 H PHE A 67 116.487 -5.596 -1.076 1.00 0.00 H new ATOM 0 HA PHE A 67 118.088 -6.717 -2.967 1.00 0.00 H new ATOM 0 HB2 PHE A 67 117.102 -7.439 -0.515 1.00 0.00 H new ATOM 0 HB3 PHE A 67 116.271 -8.597 -1.535 1.00 0.00 H new ATOM 0 HD1 PHE A 67 119.673 -7.263 -0.785 1.00 0.00 H new ATOM 0 HD2 PHE A 67 117.377 -10.533 -2.261 1.00 0.00 H new ATOM 0 HE1 PHE A 67 121.698 -8.652 -0.853 1.00 0.00 H new ATOM 0 HE2 PHE A 67 119.400 -11.924 -2.334 1.00 0.00 H new ATOM 0 HZ PHE A 67 121.566 -10.986 -1.627 1.00 0.00 H new ATOM 874 N THR A 68 114.951 -7.151 -3.731 1.00 0.00 N ATOM 875 CA THR A 68 114.042 -7.594 -4.779 1.00 0.00 C ATOM 876 C THR A 68 113.612 -6.423 -5.656 1.00 0.00 C ATOM 877 O THR A 68 113.233 -6.610 -6.813 1.00 0.00 O ATOM 878 CB THR A 68 112.811 -8.267 -4.167 1.00 0.00 C ATOM 879 OG1 THR A 68 113.133 -8.864 -2.923 1.00 0.00 O ATOM 880 CG2 THR A 68 112.215 -9.341 -5.051 1.00 0.00 C ATOM 0 H THR A 68 114.509 -6.600 -2.995 1.00 0.00 H new ATOM 0 HA THR A 68 114.570 -8.317 -5.401 1.00 0.00 H new ATOM 0 HB THR A 68 112.077 -7.471 -4.045 1.00 0.00 H new ATOM 0 HG1 THR A 68 112.333 -9.287 -2.547 1.00 0.00 H new ATOM 0 HG21 THR A 68 111.346 -9.777 -4.558 1.00 0.00 H new ATOM 0 HG22 THR A 68 111.911 -8.903 -6.001 1.00 0.00 H new ATOM 0 HG23 THR A 68 112.958 -10.118 -5.231 1.00 0.00 H new ATOM 888 N ASP A 69 113.678 -5.214 -5.105 1.00 0.00 N ATOM 889 CA ASP A 69 113.298 -4.020 -5.848 1.00 0.00 C ATOM 890 C ASP A 69 114.367 -3.670 -6.877 1.00 0.00 C ATOM 891 O ASP A 69 114.058 -3.212 -7.977 1.00 0.00 O ATOM 892 CB ASP A 69 113.083 -2.842 -4.895 1.00 0.00 C ATOM 893 CG ASP A 69 112.175 -3.194 -3.732 1.00 0.00 C ATOM 894 OD1 ASP A 69 111.691 -4.345 -3.682 1.00 0.00 O ATOM 895 OD2 ASP A 69 111.948 -2.319 -2.872 1.00 0.00 O ATOM 0 H ASP A 69 113.990 -5.037 -4.150 1.00 0.00 H new ATOM 0 HA ASP A 69 112.363 -4.225 -6.369 1.00 0.00 H new ATOM 0 HB2 ASP A 69 114.047 -2.509 -4.511 1.00 0.00 H new ATOM 0 HB3 ASP A 69 112.654 -2.006 -5.447 1.00 0.00 H new ATOM 900 N GLN A 70 115.624 -3.896 -6.512 1.00 0.00 N ATOM 901 CA GLN A 70 116.740 -3.613 -7.405 1.00 0.00 C ATOM 902 C GLN A 70 116.720 -4.557 -8.602 1.00 0.00 C ATOM 903 O GLN A 70 117.138 -4.192 -9.701 1.00 0.00 O ATOM 904 CB GLN A 70 118.068 -3.745 -6.656 1.00 0.00 C ATOM 905 CG GLN A 70 119.285 -3.456 -7.518 1.00 0.00 C ATOM 906 CD GLN A 70 120.555 -3.312 -6.704 1.00 0.00 C ATOM 907 OE1 GLN A 70 121.060 -4.285 -6.144 1.00 0.00 O ATOM 908 NE2 GLN A 70 121.079 -2.093 -6.635 1.00 0.00 N ATOM 0 H GLN A 70 115.895 -4.274 -5.604 1.00 0.00 H new ATOM 0 HA GLN A 70 116.639 -2.589 -7.766 1.00 0.00 H new ATOM 0 HB2 GLN A 70 118.065 -3.063 -5.806 1.00 0.00 H new ATOM 0 HB3 GLN A 70 118.150 -4.755 -6.254 1.00 0.00 H new ATOM 0 HG2 GLN A 70 119.412 -4.260 -8.243 1.00 0.00 H new ATOM 0 HG3 GLN A 70 119.115 -2.540 -8.085 1.00 0.00 H new ATOM 0 HE21 GLN A 70 120.626 -1.315 -7.115 1.00 0.00 H new ATOM 0 HE22 GLN A 70 121.934 -1.935 -6.102 1.00 0.00 H new ATOM 917 N VAL A 71 116.230 -5.774 -8.380 1.00 0.00 N ATOM 918 CA VAL A 71 116.151 -6.771 -9.437 1.00 0.00 C ATOM 919 C VAL A 71 114.867 -6.606 -10.245 1.00 0.00 C ATOM 920 O VAL A 71 114.876 -6.707 -11.471 1.00 0.00 O ATOM 921 CB VAL A 71 116.204 -8.193 -8.852 1.00 0.00 C ATOM 922 CG1 VAL A 71 116.090 -9.239 -9.951 1.00 0.00 C ATOM 923 CG2 VAL A 71 117.480 -8.391 -8.047 1.00 0.00 C ATOM 0 H VAL A 71 115.882 -6.091 -7.475 1.00 0.00 H new ATOM 0 HA VAL A 71 117.008 -6.622 -10.094 1.00 0.00 H new ATOM 0 HB VAL A 71 115.353 -8.317 -8.183 1.00 0.00 H new ATOM 0 HG11 VAL A 71 116.130 -10.235 -9.511 1.00 0.00 H new ATOM 0 HG12 VAL A 71 115.144 -9.113 -10.477 1.00 0.00 H new ATOM 0 HG13 VAL A 71 116.914 -9.120 -10.654 1.00 0.00 H new ATOM 0 HG21 VAL A 71 117.501 -9.402 -7.641 1.00 0.00 H new ATOM 0 HG22 VAL A 71 118.345 -8.242 -8.693 1.00 0.00 H new ATOM 0 HG23 VAL A 71 117.510 -7.671 -7.229 1.00 0.00 H new ATOM 933 N LEU A 72 113.766 -6.352 -9.545 1.00 0.00 N ATOM 934 CA LEU A 72 112.473 -6.173 -10.194 1.00 0.00 C ATOM 935 C LEU A 72 112.516 -5.007 -11.178 1.00 0.00 C ATOM 936 O LEU A 72 111.773 -4.982 -12.159 1.00 0.00 O ATOM 937 CB LEU A 72 111.382 -5.935 -9.147 1.00 0.00 C ATOM 938 CG LEU A 72 110.565 -7.173 -8.773 1.00 0.00 C ATOM 939 CD1 LEU A 72 111.474 -8.277 -8.258 1.00 0.00 C ATOM 940 CD2 LEU A 72 109.510 -6.820 -7.735 1.00 0.00 C ATOM 0 H LEU A 72 113.744 -6.266 -8.529 1.00 0.00 H new ATOM 0 HA LEU A 72 112.242 -7.083 -10.748 1.00 0.00 H new ATOM 0 HB2 LEU A 72 111.846 -5.538 -8.244 1.00 0.00 H new ATOM 0 HB3 LEU A 72 110.703 -5.169 -9.520 1.00 0.00 H new ATOM 0 HG LEU A 72 110.059 -7.536 -9.668 1.00 0.00 H new ATOM 0 HD11 LEU A 72 110.875 -9.149 -7.997 1.00 0.00 H new ATOM 0 HD12 LEU A 72 112.192 -8.548 -9.032 1.00 0.00 H new ATOM 0 HD13 LEU A 72 112.008 -7.926 -7.375 1.00 0.00 H new ATOM 0 HD21 LEU A 72 108.938 -7.712 -7.480 1.00 0.00 H new ATOM 0 HD22 LEU A 72 109.996 -6.432 -6.840 1.00 0.00 H new ATOM 0 HD23 LEU A 72 108.840 -6.062 -8.141 1.00 0.00 H new ATOM 952 N SER A 73 113.393 -4.046 -10.910 1.00 0.00 N ATOM 953 CA SER A 73 113.533 -2.880 -11.773 1.00 0.00 C ATOM 954 C SER A 73 114.356 -3.216 -13.011 1.00 0.00 C ATOM 955 O SER A 73 114.162 -2.625 -14.074 1.00 0.00 O ATOM 956 CB SER A 73 114.187 -1.727 -11.012 1.00 0.00 C ATOM 957 OG SER A 73 113.318 -1.213 -10.016 1.00 0.00 O ATOM 0 H SER A 73 114.017 -4.052 -10.103 1.00 0.00 H new ATOM 0 HA SER A 73 112.536 -2.576 -12.091 1.00 0.00 H new ATOM 0 HB2 SER A 73 115.112 -2.071 -10.549 1.00 0.00 H new ATOM 0 HB3 SER A 73 114.456 -0.933 -11.709 1.00 0.00 H new ATOM 0 HG SER A 73 113.398 -1.753 -9.202 1.00 0.00 H new ATOM 963 N VAL A 74 115.273 -4.168 -12.870 1.00 0.00 N ATOM 964 CA VAL A 74 116.120 -4.577 -13.985 1.00 0.00 C ATOM 965 C VAL A 74 115.271 -5.056 -15.157 1.00 0.00 C ATOM 966 O VAL A 74 115.649 -4.894 -16.318 1.00 0.00 O ATOM 967 CB VAL A 74 117.103 -5.689 -13.568 1.00 0.00 C ATOM 968 CG1 VAL A 74 117.908 -6.181 -14.764 1.00 0.00 C ATOM 969 CG2 VAL A 74 118.028 -5.189 -12.471 1.00 0.00 C ATOM 0 H VAL A 74 115.448 -4.669 -11.999 1.00 0.00 H new ATOM 0 HA VAL A 74 116.697 -3.705 -14.292 1.00 0.00 H new ATOM 0 HB VAL A 74 116.526 -6.529 -13.182 1.00 0.00 H new ATOM 0 HG11 VAL A 74 118.594 -6.965 -14.443 1.00 0.00 H new ATOM 0 HG12 VAL A 74 117.231 -6.578 -15.520 1.00 0.00 H new ATOM 0 HG13 VAL A 74 118.476 -5.352 -15.186 1.00 0.00 H new ATOM 0 HG21 VAL A 74 118.717 -5.984 -12.186 1.00 0.00 H new ATOM 0 HG22 VAL A 74 118.594 -4.332 -12.835 1.00 0.00 H new ATOM 0 HG23 VAL A 74 117.437 -4.892 -11.604 1.00 0.00 H new