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) 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 83:sc= 1.13 USER MOD Single : A 24 SER OG : rot -19:sc= 1.06 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 -20:sc= -0.05 USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 68 THR OG1 : rot 180:sc= 0 USER MOD Single : A 70 GLN : amide:sc= -0.166 K(o=-0.17,f=-1.8) USER MOD Single : A 73 SER OG : rot 86:sc= 0.243 USER MOD ----------------------------------------------------------------- ATOM 35 N LEU A 15 85.570 -18.115 3.364 1.00 0.00 N ATOM 36 CA LEU A 15 86.676 -17.610 2.560 1.00 0.00 C ATOM 37 C LEU A 15 86.247 -16.384 1.761 1.00 0.00 C ATOM 38 O LEU A 15 87.064 -15.518 1.449 1.00 0.00 O ATOM 39 CB LEU A 15 87.187 -18.699 1.614 1.00 0.00 C ATOM 40 CG LEU A 15 86.112 -19.371 0.759 1.00 0.00 C ATOM 41 CD1 LEU A 15 86.643 -19.668 -0.635 1.00 0.00 C ATOM 42 CD2 LEU A 15 85.622 -20.648 1.426 1.00 0.00 C ATOM 0 HA LEU A 15 87.482 -17.320 3.234 1.00 0.00 H new ATOM 0 HB2 LEU A 15 87.935 -18.262 0.952 1.00 0.00 H new ATOM 0 HB3 LEU A 15 87.691 -19.464 2.204 1.00 0.00 H new ATOM 0 HG LEU A 15 85.270 -18.685 0.666 1.00 0.00 H new ATOM 0 HD11 LEU A 15 85.863 -20.146 -1.227 1.00 0.00 H new ATOM 0 HD12 LEU A 15 86.944 -18.737 -1.115 1.00 0.00 H new ATOM 0 HD13 LEU A 15 87.503 -20.334 -0.563 1.00 0.00 H new ATOM 0 HD21 LEU A 15 84.857 -21.113 0.804 1.00 0.00 H new ATOM 0 HD22 LEU A 15 86.457 -21.337 1.550 1.00 0.00 H new ATOM 0 HD23 LEU A 15 85.200 -20.410 2.402 1.00 0.00 H new ATOM 54 N THR A 16 84.960 -16.316 1.432 1.00 0.00 N ATOM 55 CA THR A 16 84.424 -15.193 0.672 1.00 0.00 C ATOM 56 C THR A 16 84.330 -13.947 1.541 1.00 0.00 C ATOM 57 O THR A 16 84.522 -12.830 1.062 1.00 0.00 O ATOM 58 CB THR A 16 83.048 -15.543 0.105 1.00 0.00 C ATOM 59 OG1 THR A 16 83.106 -16.733 -0.660 1.00 0.00 O ATOM 60 CG2 THR A 16 82.471 -14.457 -0.779 1.00 0.00 C ATOM 0 H THR A 16 84.270 -17.025 1.680 1.00 0.00 H new ATOM 0 HA THR A 16 85.104 -14.986 -0.154 1.00 0.00 H new ATOM 0 HB THR A 16 82.402 -15.665 0.974 1.00 0.00 H new ATOM 0 HG1 THR A 16 82.215 -16.939 -1.012 1.00 0.00 H new ATOM 0 HG21 THR A 16 81.494 -14.769 -1.148 1.00 0.00 H new ATOM 0 HG22 THR A 16 82.365 -13.538 -0.203 1.00 0.00 H new ATOM 0 HG23 THR A 16 83.139 -14.282 -1.623 1.00 0.00 H new ATOM 68 N GLN A 17 84.040 -14.143 2.823 1.00 0.00 N ATOM 69 CA GLN A 17 83.934 -13.026 3.749 1.00 0.00 C ATOM 70 C GLN A 17 85.267 -12.288 3.834 1.00 0.00 C ATOM 71 O GLN A 17 85.324 -11.068 3.669 1.00 0.00 O ATOM 72 CB GLN A 17 83.484 -13.515 5.136 1.00 0.00 C ATOM 73 CG GLN A 17 84.599 -13.598 6.169 1.00 0.00 C ATOM 74 CD GLN A 17 84.075 -13.688 7.589 1.00 0.00 C ATOM 75 OE1 GLN A 17 83.911 -12.672 8.267 1.00 0.00 O ATOM 76 NE2 GLN A 17 83.808 -14.905 8.047 1.00 0.00 N ATOM 0 H GLN A 17 83.876 -15.059 3.240 1.00 0.00 H new ATOM 0 HA GLN A 17 83.180 -12.331 3.379 1.00 0.00 H new ATOM 0 HB2 GLN A 17 82.709 -12.845 5.509 1.00 0.00 H new ATOM 0 HB3 GLN A 17 83.030 -14.500 5.030 1.00 0.00 H new ATOM 0 HG2 GLN A 17 85.219 -14.469 5.959 1.00 0.00 H new ATOM 0 HG3 GLN A 17 85.240 -12.721 6.077 1.00 0.00 H new ATOM 0 HE21 GLN A 17 83.959 -15.719 7.451 1.00 0.00 H new ATOM 0 HE22 GLN A 17 83.452 -15.026 8.995 1.00 0.00 H new ATOM 85 N VAL A 18 86.340 -13.036 4.084 1.00 0.00 N ATOM 86 CA VAL A 18 87.667 -12.445 4.176 1.00 0.00 C ATOM 87 C VAL A 18 88.036 -11.816 2.848 1.00 0.00 C ATOM 88 O VAL A 18 88.680 -10.771 2.800 1.00 0.00 O ATOM 89 CB VAL A 18 88.754 -13.471 4.556 1.00 0.00 C ATOM 90 CG1 VAL A 18 89.922 -12.776 5.240 1.00 0.00 C ATOM 91 CG2 VAL A 18 88.190 -14.571 5.445 1.00 0.00 C ATOM 0 H VAL A 18 86.314 -14.046 4.225 1.00 0.00 H new ATOM 0 HA VAL A 18 87.625 -11.696 4.967 1.00 0.00 H new ATOM 0 HB VAL A 18 89.113 -13.937 3.638 1.00 0.00 H new ATOM 0 HG11 VAL A 18 90.681 -13.513 5.502 1.00 0.00 H new ATOM 0 HG12 VAL A 18 90.352 -12.037 4.564 1.00 0.00 H new ATOM 0 HG13 VAL A 18 89.571 -12.279 6.145 1.00 0.00 H new ATOM 0 HG21 VAL A 18 88.981 -15.278 5.695 1.00 0.00 H new ATOM 0 HG22 VAL A 18 87.793 -14.132 6.360 1.00 0.00 H new ATOM 0 HG23 VAL A 18 87.391 -15.092 4.917 1.00 0.00 H new ATOM 101 N LYS A 19 87.603 -12.451 1.763 1.00 0.00 N ATOM 102 CA LYS A 19 87.870 -11.937 0.430 1.00 0.00 C ATOM 103 C LYS A 19 87.372 -10.503 0.322 1.00 0.00 C ATOM 104 O LYS A 19 87.887 -9.712 -0.469 1.00 0.00 O ATOM 105 CB LYS A 19 87.201 -12.817 -0.629 1.00 0.00 C ATOM 106 CG LYS A 19 88.167 -13.349 -1.676 1.00 0.00 C ATOM 107 CD LYS A 19 88.612 -14.767 -1.355 1.00 0.00 C ATOM 108 CE LYS A 19 89.677 -15.250 -2.326 1.00 0.00 C ATOM 109 NZ LYS A 19 89.497 -16.684 -2.681 1.00 0.00 N ATOM 0 H LYS A 19 87.068 -13.319 1.783 1.00 0.00 H new ATOM 0 HA LYS A 19 88.946 -11.953 0.255 1.00 0.00 H new ATOM 0 HB2 LYS A 19 86.714 -13.658 -0.136 1.00 0.00 H new ATOM 0 HB3 LYS A 19 86.419 -12.242 -1.126 1.00 0.00 H new ATOM 0 HG2 LYS A 19 87.690 -13.329 -2.656 1.00 0.00 H new ATOM 0 HG3 LYS A 19 89.039 -12.697 -1.733 1.00 0.00 H new ATOM 0 HD2 LYS A 19 89.001 -14.806 -0.338 1.00 0.00 H new ATOM 0 HD3 LYS A 19 87.753 -15.437 -1.393 1.00 0.00 H new ATOM 0 HE2 LYS A 19 89.643 -14.645 -3.232 1.00 0.00 H new ATOM 0 HE3 LYS A 19 90.663 -15.107 -1.884 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 90.243 -16.974 -3.345 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 89.555 -17.265 -1.820 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 88.567 -16.817 -3.127 1.00 0.00 H new ATOM 123 N GLU A 20 86.379 -10.168 1.142 1.00 0.00 N ATOM 124 CA GLU A 20 85.831 -8.820 1.155 1.00 0.00 C ATOM 125 C GLU A 20 86.728 -7.897 1.974 1.00 0.00 C ATOM 126 O GLU A 20 86.751 -6.686 1.761 1.00 0.00 O ATOM 127 CB GLU A 20 84.417 -8.822 1.734 1.00 0.00 C ATOM 128 CG GLU A 20 83.448 -9.713 0.973 1.00 0.00 C ATOM 129 CD GLU A 20 82.399 -8.923 0.215 1.00 0.00 C ATOM 130 OE1 GLU A 20 82.752 -7.881 -0.374 1.00 0.00 O ATOM 131 OE2 GLU A 20 81.224 -9.346 0.213 1.00 0.00 O ATOM 0 H GLU A 20 85.941 -10.810 1.802 1.00 0.00 H new ATOM 0 HA GLU A 20 85.787 -8.455 0.129 1.00 0.00 H new ATOM 0 HB2 GLU A 20 84.459 -9.150 2.773 1.00 0.00 H new ATOM 0 HB3 GLU A 20 84.033 -7.802 1.737 1.00 0.00 H new ATOM 0 HG2 GLU A 20 84.006 -10.334 0.272 1.00 0.00 H new ATOM 0 HG3 GLU A 20 82.954 -10.387 1.673 1.00 0.00 H new ATOM 138 N SER A 21 87.465 -8.486 2.913 1.00 0.00 N ATOM 139 CA SER A 21 88.368 -7.736 3.771 1.00 0.00 C ATOM 140 C SER A 21 89.766 -7.674 3.170 1.00 0.00 C ATOM 141 O SER A 21 90.345 -6.596 3.039 1.00 0.00 O ATOM 142 CB SER A 21 88.429 -8.385 5.147 1.00 0.00 C ATOM 143 OG SER A 21 87.901 -7.528 6.145 1.00 0.00 O ATOM 0 H SER A 21 87.451 -9.489 3.097 1.00 0.00 H new ATOM 0 HA SER A 21 87.988 -6.719 3.862 1.00 0.00 H new ATOM 0 HB2 SER A 21 87.870 -9.321 5.135 1.00 0.00 H new ATOM 0 HB3 SER A 21 89.462 -8.634 5.388 1.00 0.00 H new ATOM 0 HG SER A 21 87.952 -7.972 7.017 1.00 0.00 H new ATOM 149 N LEU A 22 90.310 -8.835 2.799 1.00 0.00 N ATOM 150 CA LEU A 22 91.639 -8.883 2.206 1.00 0.00 C ATOM 151 C LEU A 22 91.687 -8.042 0.935 1.00 0.00 C ATOM 152 O LEU A 22 92.762 -7.678 0.457 1.00 0.00 O ATOM 153 CB LEU A 22 92.046 -10.327 1.904 1.00 0.00 C ATOM 154 CG LEU A 22 91.274 -10.997 0.767 1.00 0.00 C ATOM 155 CD1 LEU A 22 91.906 -10.667 -0.576 1.00 0.00 C ATOM 156 CD2 LEU A 22 91.221 -12.503 0.978 1.00 0.00 C ATOM 0 H LEU A 22 89.854 -9.742 2.899 1.00 0.00 H new ATOM 0 HA LEU A 22 92.347 -8.470 2.924 1.00 0.00 H new ATOM 0 HB2 LEU A 22 93.108 -10.345 1.660 1.00 0.00 H new ATOM 0 HB3 LEU A 22 91.917 -10.921 2.809 1.00 0.00 H new ATOM 0 HG LEU A 22 90.254 -10.612 0.768 1.00 0.00 H new ATOM 0 HD11 LEU A 22 91.342 -11.153 -1.373 1.00 0.00 H new ATOM 0 HD12 LEU A 22 91.893 -9.588 -0.729 1.00 0.00 H new ATOM 0 HD13 LEU A 22 92.936 -11.023 -0.591 1.00 0.00 H new ATOM 0 HD21 LEU A 22 90.668 -12.966 0.160 1.00 0.00 H new ATOM 0 HD22 LEU A 22 92.235 -12.903 1.003 1.00 0.00 H new ATOM 0 HD23 LEU A 22 90.722 -12.721 1.922 1.00 0.00 H new ATOM 168 N SER A 23 90.511 -7.731 0.396 1.00 0.00 N ATOM 169 CA SER A 23 90.410 -6.926 -0.813 1.00 0.00 C ATOM 170 C SER A 23 89.949 -5.505 -0.492 1.00 0.00 C ATOM 171 O SER A 23 90.008 -4.620 -1.346 1.00 0.00 O ATOM 172 CB SER A 23 89.443 -7.576 -1.804 1.00 0.00 C ATOM 173 OG SER A 23 89.729 -8.954 -1.969 1.00 0.00 O ATOM 0 H SER A 23 89.614 -8.026 0.780 1.00 0.00 H new ATOM 0 HA SER A 23 91.401 -6.871 -1.263 1.00 0.00 H new ATOM 0 HB2 SER A 23 88.419 -7.454 -1.451 1.00 0.00 H new ATOM 0 HB3 SER A 23 89.510 -7.070 -2.767 1.00 0.00 H new ATOM 0 HG SER A 23 89.310 -9.464 -1.245 1.00 0.00 H new ATOM 179 N SER A 24 89.485 -5.285 0.740 1.00 0.00 N ATOM 180 CA SER A 24 89.015 -3.964 1.149 1.00 0.00 C ATOM 181 C SER A 24 90.161 -2.958 1.227 1.00 0.00 C ATOM 182 O SER A 24 89.932 -1.754 1.335 1.00 0.00 O ATOM 183 CB SER A 24 88.299 -4.040 2.499 1.00 0.00 C ATOM 184 OG SER A 24 89.180 -4.473 3.522 1.00 0.00 O ATOM 0 H SER A 24 89.426 -6.000 1.465 1.00 0.00 H new ATOM 0 HA SER A 24 88.313 -3.621 0.390 1.00 0.00 H new ATOM 0 HB2 SER A 24 87.894 -3.061 2.755 1.00 0.00 H new ATOM 0 HB3 SER A 24 87.455 -4.726 2.428 1.00 0.00 H new ATOM 0 HG SER A 24 89.957 -4.914 3.119 1.00 0.00 H new ATOM 190 N TYR A 25 91.392 -3.452 1.158 1.00 0.00 N ATOM 191 CA TYR A 25 92.562 -2.588 1.206 1.00 0.00 C ATOM 192 C TYR A 25 93.255 -2.560 -0.150 1.00 0.00 C ATOM 193 O TYR A 25 94.169 -1.767 -0.378 1.00 0.00 O ATOM 194 CB TYR A 25 93.536 -3.053 2.292 1.00 0.00 C ATOM 195 CG TYR A 25 94.164 -4.403 2.019 1.00 0.00 C ATOM 196 CD1 TYR A 25 95.112 -4.560 1.015 1.00 0.00 C ATOM 197 CD2 TYR A 25 93.809 -5.518 2.766 1.00 0.00 C ATOM 198 CE1 TYR A 25 95.689 -5.791 0.764 1.00 0.00 C ATOM 199 CE2 TYR A 25 94.382 -6.752 2.522 1.00 0.00 C ATOM 200 CZ TYR A 25 95.321 -6.883 1.521 1.00 0.00 C ATOM 201 OH TYR A 25 95.893 -8.110 1.273 1.00 0.00 O ATOM 0 H TYR A 25 91.604 -4.446 1.069 1.00 0.00 H new ATOM 0 HA TYR A 25 92.232 -1.579 1.452 1.00 0.00 H new ATOM 0 HB2 TYR A 25 94.327 -2.311 2.398 1.00 0.00 H new ATOM 0 HB3 TYR A 25 93.008 -3.095 3.245 1.00 0.00 H new ATOM 0 HD1 TYR A 25 95.403 -3.706 0.421 1.00 0.00 H new ATOM 0 HD2 TYR A 25 93.073 -5.420 3.550 1.00 0.00 H new ATOM 0 HE1 TYR A 25 96.424 -5.897 -0.020 1.00 0.00 H new ATOM 0 HE2 TYR A 25 94.095 -7.610 3.113 1.00 0.00 H new ATOM 0 HH TYR A 25 95.526 -8.773 1.894 1.00 0.00 H new ATOM 211 N TRP A 26 92.798 -3.420 -1.055 1.00 0.00 N ATOM 212 CA TRP A 26 93.356 -3.482 -2.397 1.00 0.00 C ATOM 213 C TRP A 26 92.528 -2.621 -3.335 1.00 0.00 C ATOM 214 O TRP A 26 93.033 -2.094 -4.328 1.00 0.00 O ATOM 215 CB TRP A 26 93.393 -4.926 -2.898 1.00 0.00 C ATOM 216 CG TRP A 26 94.094 -5.081 -4.212 1.00 0.00 C ATOM 217 CD1 TRP A 26 93.649 -4.660 -5.432 1.00 0.00 C ATOM 218 CD2 TRP A 26 95.364 -5.701 -4.438 1.00 0.00 C ATOM 219 NE1 TRP A 26 94.566 -4.979 -6.403 1.00 0.00 N ATOM 220 CE2 TRP A 26 95.627 -5.618 -5.818 1.00 0.00 C ATOM 221 CE3 TRP A 26 96.305 -6.316 -3.608 1.00 0.00 C ATOM 222 CZ2 TRP A 26 96.792 -6.129 -6.386 1.00 0.00 C ATOM 223 CZ3 TRP A 26 97.461 -6.822 -4.172 1.00 0.00 C ATOM 224 CH2 TRP A 26 97.696 -6.726 -5.550 1.00 0.00 C ATOM 0 H TRP A 26 92.042 -4.083 -0.881 1.00 0.00 H new ATOM 0 HA TRP A 26 94.378 -3.104 -2.371 1.00 0.00 H new ATOM 0 HB2 TRP A 26 93.890 -5.548 -2.154 1.00 0.00 H new ATOM 0 HB3 TRP A 26 92.372 -5.296 -2.993 1.00 0.00 H new ATOM 0 HD1 TRP A 26 92.713 -4.151 -5.608 1.00 0.00 H new ATOM 0 HE1 TRP A 26 94.472 -4.774 -7.398 1.00 0.00 H new ATOM 0 HE3 TRP A 26 96.132 -6.395 -2.545 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 96.975 -6.057 -7.448 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 98.195 -7.299 -3.540 1.00 0.00 H new ATOM 0 HH2 TRP A 26 98.609 -7.131 -5.961 1.00 0.00 H new ATOM 235 N GLU A 27 91.251 -2.465 -3.000 1.00 0.00 N ATOM 236 CA GLU A 27 90.349 -1.648 -3.796 1.00 0.00 C ATOM 237 C GLU A 27 90.405 -0.199 -3.336 1.00 0.00 C ATOM 238 O GLU A 27 90.088 0.718 -4.092 1.00 0.00 O ATOM 239 CB GLU A 27 88.916 -2.179 -3.703 1.00 0.00 C ATOM 240 CG GLU A 27 88.577 -3.208 -4.768 1.00 0.00 C ATOM 241 CD GLU A 27 87.116 -3.611 -4.744 1.00 0.00 C ATOM 242 OE1 GLU A 27 86.290 -2.819 -4.244 1.00 0.00 O ATOM 243 OE2 GLU A 27 86.797 -4.719 -5.225 1.00 0.00 O ATOM 0 H GLU A 27 90.820 -2.895 -2.182 1.00 0.00 H new ATOM 0 HA GLU A 27 90.668 -1.698 -4.837 1.00 0.00 H new ATOM 0 HB2 GLU A 27 88.766 -2.624 -2.719 1.00 0.00 H new ATOM 0 HB3 GLU A 27 88.222 -1.343 -3.784 1.00 0.00 H new ATOM 0 HG2 GLU A 27 88.823 -2.804 -5.750 1.00 0.00 H new ATOM 0 HG3 GLU A 27 89.197 -4.093 -4.623 1.00 0.00 H new ATOM 250 N SER A 28 90.825 0.000 -2.091 1.00 0.00 N ATOM 251 CA SER A 28 90.941 1.334 -1.529 1.00 0.00 C ATOM 252 C SER A 28 92.238 1.977 -1.983 1.00 0.00 C ATOM 253 O SER A 28 92.271 3.150 -2.353 1.00 0.00 O ATOM 254 CB SER A 28 90.898 1.264 -0.005 1.00 0.00 C ATOM 255 OG SER A 28 90.426 2.478 0.552 1.00 0.00 O ATOM 0 H SER A 28 91.091 -0.750 -1.453 1.00 0.00 H new ATOM 0 HA SER A 28 90.105 1.939 -1.879 1.00 0.00 H new ATOM 0 HB2 SER A 28 90.252 0.443 0.306 1.00 0.00 H new ATOM 0 HB3 SER A 28 91.895 1.048 0.380 1.00 0.00 H new ATOM 0 HG SER A 28 90.407 2.404 1.529 1.00 0.00 H new ATOM 261 N ALA A 29 93.303 1.188 -1.969 1.00 0.00 N ATOM 262 CA ALA A 29 94.610 1.668 -2.397 1.00 0.00 C ATOM 263 C ALA A 29 94.509 2.329 -3.766 1.00 0.00 C ATOM 264 O ALA A 29 95.275 3.237 -4.090 1.00 0.00 O ATOM 265 CB ALA A 29 95.611 0.523 -2.429 1.00 0.00 C ATOM 0 H ALA A 29 93.288 0.214 -1.666 1.00 0.00 H new ATOM 0 HA ALA A 29 94.960 2.411 -1.680 1.00 0.00 H new ATOM 0 HB1 ALA A 29 96.583 0.898 -2.751 1.00 0.00 H new ATOM 0 HB2 ALA A 29 95.701 0.090 -1.433 1.00 0.00 H new ATOM 0 HB3 ALA A 29 95.268 -0.241 -3.127 1.00 0.00 H new ATOM 271 N LYS A 30 93.547 1.868 -4.564 1.00 0.00 N ATOM 272 CA LYS A 30 93.332 2.416 -5.895 1.00 0.00 C ATOM 273 C LYS A 30 92.376 3.607 -5.842 1.00 0.00 C ATOM 274 O LYS A 30 92.432 4.493 -6.694 1.00 0.00 O ATOM 275 CB LYS A 30 92.777 1.340 -6.830 1.00 0.00 C ATOM 276 CG LYS A 30 93.856 0.527 -7.526 1.00 0.00 C ATOM 277 CD LYS A 30 94.164 1.079 -8.908 1.00 0.00 C ATOM 278 CE LYS A 30 95.373 2.001 -8.882 1.00 0.00 C ATOM 279 NZ LYS A 30 95.271 3.079 -9.904 1.00 0.00 N ATOM 0 H LYS A 30 92.906 1.117 -4.309 1.00 0.00 H new ATOM 0 HA LYS A 30 94.292 2.759 -6.281 1.00 0.00 H new ATOM 0 HB2 LYS A 30 92.138 0.667 -6.258 1.00 0.00 H new ATOM 0 HB3 LYS A 30 92.147 1.814 -7.583 1.00 0.00 H new ATOM 0 HG2 LYS A 30 94.763 0.530 -6.921 1.00 0.00 H new ATOM 0 HG3 LYS A 30 93.533 -0.511 -7.611 1.00 0.00 H new ATOM 0 HD2 LYS A 30 94.348 0.255 -9.598 1.00 0.00 H new ATOM 0 HD3 LYS A 30 93.298 1.623 -9.285 1.00 0.00 H new ATOM 0 HE2 LYS A 30 95.468 2.447 -7.892 1.00 0.00 H new ATOM 0 HE3 LYS A 30 96.278 1.419 -9.058 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 96.114 3.686 -9.854 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 95.206 2.654 -10.851 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 94.422 3.651 -9.722 1.00 0.00 H new ATOM 293 N THR A 31 91.504 3.627 -4.835 1.00 0.00 N ATOM 294 CA THR A 31 90.547 4.718 -4.683 1.00 0.00 C ATOM 295 C THR A 31 91.222 5.950 -4.091 1.00 0.00 C ATOM 296 O THR A 31 90.836 7.083 -4.382 1.00 0.00 O ATOM 297 CB THR A 31 89.378 4.288 -3.796 1.00 0.00 C ATOM 298 OG1 THR A 31 89.818 4.039 -2.472 1.00 0.00 O ATOM 299 CG2 THR A 31 88.677 3.041 -4.291 1.00 0.00 C ATOM 0 H THR A 31 91.442 2.905 -4.118 1.00 0.00 H new ATOM 0 HA THR A 31 90.165 4.971 -5.672 1.00 0.00 H new ATOM 0 HB THR A 31 88.671 5.117 -3.827 1.00 0.00 H new ATOM 0 HG1 THR A 31 90.785 3.878 -2.473 1.00 0.00 H new ATOM 0 HG21 THR A 31 87.858 2.792 -3.616 1.00 0.00 H new ATOM 0 HG22 THR A 31 88.281 3.219 -5.291 1.00 0.00 H new ATOM 0 HG23 THR A 31 89.386 2.214 -4.323 1.00 0.00 H new ATOM 307 N ALA A 32 92.233 5.723 -3.258 1.00 0.00 N ATOM 308 CA ALA A 32 92.961 6.817 -2.625 1.00 0.00 C ATOM 309 C ALA A 32 94.287 7.093 -3.332 1.00 0.00 C ATOM 310 O ALA A 32 95.105 7.875 -2.847 1.00 0.00 O ATOM 311 CB ALA A 32 93.201 6.510 -1.155 1.00 0.00 C ATOM 0 H ALA A 32 92.566 4.793 -3.006 1.00 0.00 H new ATOM 0 HA ALA A 32 92.348 7.715 -2.706 1.00 0.00 H new ATOM 0 HB1 ALA A 32 93.745 7.335 -0.695 1.00 0.00 H new ATOM 0 HB2 ALA A 32 92.244 6.380 -0.649 1.00 0.00 H new ATOM 0 HB3 ALA A 32 93.786 5.595 -1.065 1.00 0.00 H new ATOM 317 N ALA A 33 94.494 6.454 -4.480 1.00 0.00 N ATOM 318 CA ALA A 33 95.719 6.642 -5.246 1.00 0.00 C ATOM 319 C ALA A 33 95.563 7.785 -6.241 1.00 0.00 C ATOM 320 O ALA A 33 96.393 8.692 -6.295 1.00 0.00 O ATOM 321 CB ALA A 33 96.097 5.357 -5.965 1.00 0.00 C ATOM 0 H ALA A 33 93.830 5.803 -4.898 1.00 0.00 H new ATOM 0 HA ALA A 33 96.520 6.900 -4.554 1.00 0.00 H new ATOM 0 HB1 ALA A 33 97.014 5.514 -6.533 1.00 0.00 H new ATOM 0 HB2 ALA A 33 96.254 4.564 -5.234 1.00 0.00 H new ATOM 0 HB3 ALA A 33 95.294 5.071 -6.644 1.00 0.00 H new ATOM 327 N GLN A 34 94.491 7.735 -7.025 1.00 0.00 N ATOM 328 CA GLN A 34 94.223 8.771 -8.015 1.00 0.00 C ATOM 329 C GLN A 34 94.093 10.138 -7.351 1.00 0.00 C ATOM 330 O GLN A 34 94.282 11.173 -7.993 1.00 0.00 O ATOM 331 CB GLN A 34 92.948 8.444 -8.795 1.00 0.00 C ATOM 332 CG GLN A 34 93.030 8.796 -10.272 1.00 0.00 C ATOM 333 CD GLN A 34 93.662 7.695 -11.098 1.00 0.00 C ATOM 334 OE1 GLN A 34 94.865 7.712 -11.360 1.00 0.00 O ATOM 335 NE2 GLN A 34 92.852 6.728 -11.515 1.00 0.00 N ATOM 0 H GLN A 34 93.795 6.990 -6.994 1.00 0.00 H new ATOM 0 HA GLN A 34 95.064 8.803 -8.707 1.00 0.00 H new ATOM 0 HB2 GLN A 34 92.734 7.380 -8.695 1.00 0.00 H new ATOM 0 HB3 GLN A 34 92.111 8.981 -8.348 1.00 0.00 H new ATOM 0 HG2 GLN A 34 92.028 8.999 -10.650 1.00 0.00 H new ATOM 0 HG3 GLN A 34 93.608 9.713 -10.392 1.00 0.00 H new ATOM 0 HE21 GLN A 34 91.861 6.754 -11.275 1.00 0.00 H new ATOM 0 HE22 GLN A 34 93.221 5.960 -12.076 1.00 0.00 H new ATOM 344 N ASN A 35 93.775 10.135 -6.061 1.00 0.00 N ATOM 345 CA ASN A 35 93.624 11.372 -5.307 1.00 0.00 C ATOM 346 C ASN A 35 94.986 11.940 -4.930 1.00 0.00 C ATOM 347 O ASN A 35 95.361 13.028 -5.367 1.00 0.00 O ATOM 348 CB ASN A 35 92.804 11.116 -4.043 1.00 0.00 C ATOM 349 CG ASN A 35 92.054 12.350 -3.581 1.00 0.00 C ATOM 350 OD1 ASN A 35 92.566 13.141 -2.788 1.00 0.00 O ATOM 351 ND2 ASN A 35 90.833 12.521 -4.074 1.00 0.00 N ATOM 0 H ASN A 35 93.617 9.288 -5.516 1.00 0.00 H new ATOM 0 HA ASN A 35 93.105 12.097 -5.934 1.00 0.00 H new ATOM 0 HB2 ASN A 35 92.093 10.311 -4.231 1.00 0.00 H new ATOM 0 HB3 ASN A 35 93.466 10.777 -3.246 1.00 0.00 H new ATOM 0 HD21 ASN A 35 90.281 13.333 -3.798 1.00 0.00 H new ATOM 0 HD22 ASN A 35 90.447 11.841 -4.729 1.00 0.00 H new ATOM 835 N ILE A 66 122.991 -2.542 -3.296 1.00 0.00 N ATOM 836 CA ILE A 66 123.970 -3.511 -2.821 1.00 0.00 C ATOM 837 C ILE A 66 123.563 -4.937 -3.182 1.00 0.00 C ATOM 838 O ILE A 66 124.375 -5.858 -3.102 1.00 0.00 O ATOM 839 CB ILE A 66 124.155 -3.419 -1.296 1.00 0.00 C ATOM 840 CG1 ILE A 66 124.186 -1.957 -0.843 1.00 0.00 C ATOM 841 CG2 ILE A 66 125.427 -4.137 -0.870 1.00 0.00 C ATOM 842 CD1 ILE A 66 125.293 -1.149 -1.484 1.00 0.00 C ATOM 0 HA ILE A 66 124.912 -3.270 -3.314 1.00 0.00 H new ATOM 0 HB ILE A 66 123.306 -3.907 -0.817 1.00 0.00 H new ATOM 0 HG12 ILE A 66 123.227 -1.493 -1.075 1.00 0.00 H new ATOM 0 HG13 ILE A 66 124.303 -1.923 0.240 1.00 0.00 H new ATOM 0 HG21 ILE A 66 125.542 -4.062 0.211 1.00 0.00 H new ATOM 0 HG22 ILE A 66 125.366 -5.187 -1.157 1.00 0.00 H new ATOM 0 HG23 ILE A 66 126.286 -3.677 -1.359 1.00 0.00 H new ATOM 0 HD11 ILE A 66 125.254 -0.123 -1.117 1.00 0.00 H new ATOM 0 HD12 ILE A 66 126.258 -1.589 -1.231 1.00 0.00 H new ATOM 0 HD13 ILE A 66 125.166 -1.152 -2.567 1.00 0.00 H new ATOM 854 N PHE A 67 122.301 -5.119 -3.578 1.00 0.00 N ATOM 855 CA PHE A 67 121.790 -6.438 -3.949 1.00 0.00 C ATOM 856 C PHE A 67 122.807 -7.209 -4.789 1.00 0.00 C ATOM 857 O PHE A 67 122.877 -8.436 -4.725 1.00 0.00 O ATOM 858 CB PHE A 67 120.477 -6.300 -4.720 1.00 0.00 C ATOM 859 CG PHE A 67 119.546 -7.464 -4.535 1.00 0.00 C ATOM 860 CD1 PHE A 67 118.752 -7.560 -3.404 1.00 0.00 C ATOM 861 CD2 PHE A 67 119.465 -8.463 -5.492 1.00 0.00 C ATOM 862 CE1 PHE A 67 117.895 -8.630 -3.230 1.00 0.00 C ATOM 863 CE2 PHE A 67 118.610 -9.536 -5.324 1.00 0.00 C ATOM 864 CZ PHE A 67 117.823 -9.619 -4.191 1.00 0.00 C ATOM 0 H PHE A 67 121.615 -4.368 -3.650 1.00 0.00 H new ATOM 0 HA PHE A 67 121.611 -6.997 -3.031 1.00 0.00 H new ATOM 0 HB2 PHE A 67 119.972 -5.388 -4.402 1.00 0.00 H new ATOM 0 HB3 PHE A 67 120.699 -6.188 -5.781 1.00 0.00 H new ATOM 0 HD1 PHE A 67 118.803 -6.789 -2.649 1.00 0.00 H new ATOM 0 HD2 PHE A 67 120.077 -8.402 -6.380 1.00 0.00 H new ATOM 0 HE1 PHE A 67 117.282 -8.693 -2.343 1.00 0.00 H new ATOM 0 HE2 PHE A 67 118.557 -10.308 -6.077 1.00 0.00 H new ATOM 0 HZ PHE A 67 117.153 -10.456 -4.057 1.00 0.00 H new ATOM 874 N THR A 68 123.596 -6.477 -5.568 1.00 0.00 N ATOM 875 CA THR A 68 124.614 -7.089 -6.413 1.00 0.00 C ATOM 876 C THR A 68 126.004 -6.891 -5.817 1.00 0.00 C ATOM 877 O THR A 68 126.915 -7.680 -6.069 1.00 0.00 O ATOM 878 CB THR A 68 124.559 -6.502 -7.824 1.00 0.00 C ATOM 879 OG1 THR A 68 123.221 -6.400 -8.274 1.00 0.00 O ATOM 880 CG2 THR A 68 125.325 -7.319 -8.842 1.00 0.00 C ATOM 0 H THR A 68 123.550 -5.460 -5.632 1.00 0.00 H new ATOM 0 HA THR A 68 124.411 -8.159 -6.468 1.00 0.00 H new ATOM 0 HB THR A 68 125.024 -5.519 -7.746 1.00 0.00 H new ATOM 0 HG1 THR A 68 123.208 -6.021 -9.178 1.00 0.00 H new ATOM 0 HG21 THR A 68 125.245 -6.847 -9.821 1.00 0.00 H new ATOM 0 HG22 THR A 68 126.374 -7.374 -8.550 1.00 0.00 H new ATOM 0 HG23 THR A 68 124.909 -8.325 -8.889 1.00 0.00 H new ATOM 888 N ASP A 69 126.161 -5.838 -5.018 1.00 0.00 N ATOM 889 CA ASP A 69 127.443 -5.550 -4.386 1.00 0.00 C ATOM 890 C ASP A 69 127.713 -6.536 -3.256 1.00 0.00 C ATOM 891 O ASP A 69 128.852 -6.950 -3.037 1.00 0.00 O ATOM 892 CB ASP A 69 127.463 -4.118 -3.848 1.00 0.00 C ATOM 893 CG ASP A 69 127.109 -3.097 -4.911 1.00 0.00 C ATOM 894 OD1 ASP A 69 127.293 -3.398 -6.110 1.00 0.00 O ATOM 895 OD2 ASP A 69 126.649 -1.995 -4.546 1.00 0.00 O ATOM 0 H ASP A 69 125.420 -5.174 -4.795 1.00 0.00 H new ATOM 0 HA ASP A 69 128.227 -5.654 -5.136 1.00 0.00 H new ATOM 0 HB2 ASP A 69 126.760 -4.034 -3.019 1.00 0.00 H new ATOM 0 HB3 ASP A 69 128.453 -3.896 -3.450 1.00 0.00 H new ATOM 900 N GLN A 70 126.656 -6.916 -2.546 1.00 0.00 N ATOM 901 CA GLN A 70 126.778 -7.861 -1.445 1.00 0.00 C ATOM 902 C GLN A 70 127.154 -9.244 -1.965 1.00 0.00 C ATOM 903 O GLN A 70 127.846 -10.005 -1.291 1.00 0.00 O ATOM 904 CB GLN A 70 125.466 -7.936 -0.660 1.00 0.00 C ATOM 905 CG GLN A 70 124.267 -8.323 -1.512 1.00 0.00 C ATOM 906 CD GLN A 70 123.648 -9.640 -1.088 1.00 0.00 C ATOM 907 OE1 GLN A 70 124.178 -10.711 -1.380 1.00 0.00 O ATOM 908 NE2 GLN A 70 122.517 -9.567 -0.396 1.00 0.00 N ATOM 0 H GLN A 70 125.706 -6.584 -2.714 1.00 0.00 H new ATOM 0 HA GLN A 70 127.568 -7.512 -0.780 1.00 0.00 H new ATOM 0 HB2 GLN A 70 125.576 -8.660 0.147 1.00 0.00 H new ATOM 0 HB3 GLN A 70 125.274 -6.968 -0.196 1.00 0.00 H new ATOM 0 HG2 GLN A 70 123.515 -7.537 -1.451 1.00 0.00 H new ATOM 0 HG3 GLN A 70 124.575 -8.390 -2.556 1.00 0.00 H new ATOM 0 HE21 GLN A 70 122.112 -8.657 -0.176 1.00 0.00 H new ATOM 0 HE22 GLN A 70 122.053 -10.421 -0.085 1.00 0.00 H new ATOM 917 N VAL A 71 126.695 -9.557 -3.174 1.00 0.00 N ATOM 918 CA VAL A 71 126.984 -10.842 -3.792 1.00 0.00 C ATOM 919 C VAL A 71 128.386 -10.852 -4.393 1.00 0.00 C ATOM 920 O VAL A 71 129.117 -11.835 -4.273 1.00 0.00 O ATOM 921 CB VAL A 71 125.955 -11.166 -4.891 1.00 0.00 C ATOM 922 CG1 VAL A 71 126.287 -12.482 -5.580 1.00 0.00 C ATOM 923 CG2 VAL A 71 124.549 -11.201 -4.309 1.00 0.00 C ATOM 0 H VAL A 71 126.121 -8.935 -3.743 1.00 0.00 H new ATOM 0 HA VAL A 71 126.924 -11.602 -3.013 1.00 0.00 H new ATOM 0 HB VAL A 71 125.999 -10.376 -5.641 1.00 0.00 H new ATOM 0 HG11 VAL A 71 125.544 -12.686 -6.351 1.00 0.00 H new ATOM 0 HG12 VAL A 71 127.275 -12.415 -6.036 1.00 0.00 H new ATOM 0 HG13 VAL A 71 126.280 -13.289 -4.847 1.00 0.00 H new ATOM 0 HG21 VAL A 71 123.834 -11.431 -5.099 1.00 0.00 H new ATOM 0 HG22 VAL A 71 124.494 -11.967 -3.535 1.00 0.00 H new ATOM 0 HG23 VAL A 71 124.310 -10.230 -3.875 1.00 0.00 H new ATOM 933 N LEU A 72 128.752 -9.751 -5.039 1.00 0.00 N ATOM 934 CA LEU A 72 130.067 -9.631 -5.657 1.00 0.00 C ATOM 935 C LEU A 72 131.167 -9.673 -4.600 1.00 0.00 C ATOM 936 O LEU A 72 132.278 -10.130 -4.865 1.00 0.00 O ATOM 937 CB LEU A 72 130.161 -8.329 -6.457 1.00 0.00 C ATOM 938 CG LEU A 72 129.572 -8.394 -7.867 1.00 0.00 C ATOM 939 CD1 LEU A 72 129.128 -7.012 -8.324 1.00 0.00 C ATOM 940 CD2 LEU A 72 130.585 -8.978 -8.840 1.00 0.00 C ATOM 0 H LEU A 72 128.157 -8.929 -5.148 1.00 0.00 H new ATOM 0 HA LEU A 72 130.203 -10.475 -6.334 1.00 0.00 H new ATOM 0 HB2 LEU A 72 129.651 -7.541 -5.902 1.00 0.00 H new ATOM 0 HB3 LEU A 72 131.209 -8.040 -6.530 1.00 0.00 H new ATOM 0 HG LEU A 72 128.699 -9.046 -7.846 1.00 0.00 H new ATOM 0 HD11 LEU A 72 128.712 -7.078 -9.329 1.00 0.00 H new ATOM 0 HD12 LEU A 72 128.369 -6.629 -7.641 1.00 0.00 H new ATOM 0 HD13 LEU A 72 129.985 -6.338 -8.329 1.00 0.00 H new ATOM 0 HD21 LEU A 72 130.150 -9.017 -9.839 1.00 0.00 H new ATOM 0 HD22 LEU A 72 131.476 -8.351 -8.857 1.00 0.00 H new ATOM 0 HD23 LEU A 72 130.856 -9.985 -8.523 1.00 0.00 H new ATOM 952 N SER A 73 130.846 -9.195 -3.402 1.00 0.00 N ATOM 953 CA SER A 73 131.804 -9.179 -2.304 1.00 0.00 C ATOM 954 C SER A 73 131.905 -10.551 -1.643 1.00 0.00 C ATOM 955 O SER A 73 132.900 -10.862 -0.988 1.00 0.00 O ATOM 956 CB SER A 73 131.405 -8.131 -1.264 1.00 0.00 C ATOM 957 OG SER A 73 131.594 -6.819 -1.765 1.00 0.00 O ATOM 0 H SER A 73 129.929 -8.814 -3.168 1.00 0.00 H new ATOM 0 HA SER A 73 132.780 -8.922 -2.716 1.00 0.00 H new ATOM 0 HB2 SER A 73 130.361 -8.270 -0.985 1.00 0.00 H new ATOM 0 HB3 SER A 73 131.998 -8.267 -0.359 1.00 0.00 H new ATOM 0 HG SER A 73 130.796 -6.540 -2.261 1.00 0.00 H new ATOM 963 N VAL A 74 130.871 -11.372 -1.817 1.00 0.00 N ATOM 964 CA VAL A 74 130.853 -12.708 -1.235 1.00 0.00 C ATOM 965 C VAL A 74 132.034 -13.525 -1.730 1.00 0.00 C ATOM 966 O VAL A 74 132.555 -14.380 -1.016 1.00 0.00 O ATOM 967 CB VAL A 74 129.532 -13.441 -1.544 1.00 0.00 C ATOM 968 CG1 VAL A 74 129.648 -14.934 -1.263 1.00 0.00 C ATOM 969 CG2 VAL A 74 128.404 -12.827 -0.732 1.00 0.00 C ATOM 0 H VAL A 74 130.038 -11.134 -2.355 1.00 0.00 H new ATOM 0 HA VAL A 74 130.931 -12.595 -0.154 1.00 0.00 H new ATOM 0 HB VAL A 74 129.312 -13.325 -2.605 1.00 0.00 H new ATOM 0 HG11 VAL A 74 128.700 -15.422 -1.491 1.00 0.00 H new ATOM 0 HG12 VAL A 74 130.435 -15.361 -1.885 1.00 0.00 H new ATOM 0 HG13 VAL A 74 129.892 -15.089 -0.212 1.00 0.00 H new ATOM 0 HG21 VAL A 74 127.472 -13.347 -0.953 1.00 0.00 H new ATOM 0 HG22 VAL A 74 128.628 -12.920 0.331 1.00 0.00 H new ATOM 0 HG23 VAL A 74 128.301 -11.773 -0.991 1.00 0.00 H new