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 Set 1.1: A 28 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 31 THR OG1 : rot -18:sc= 0.369 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= 0 K(o=0,f=-0.85) 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 180:sc= 0 USER MOD Single : A 24 SER OG : rot -28:sc= 1.13 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 GLN : amide:sc= 0.26 X(o=0.26,f=-0.014) USER MOD Single : A 35 ASN : amide:sc= -0.398 X(o=-0.4,f=0) USER MOD Single : A 68 THR OG1 : rot 180:sc= 0 USER MOD Single : A 70 GLN : amide:sc= -0.199 X(o=-0.2,f=-0.03) USER MOD Single : A 73 SER OG : rot 88:sc= 0.00769 USER MOD ----------------------------------------------------------------- ATOM 35 N LEU A 15 88.954 -16.698 -0.953 1.00 0.00 N ATOM 36 CA LEU A 15 89.941 -15.687 -0.599 1.00 0.00 C ATOM 37 C LEU A 15 90.338 -14.867 -1.823 1.00 0.00 C ATOM 38 O LEU A 15 90.725 -13.705 -1.706 1.00 0.00 O ATOM 39 CB LEU A 15 91.180 -16.343 0.012 1.00 0.00 C ATOM 40 CG LEU A 15 91.907 -17.332 -0.900 1.00 0.00 C ATOM 41 CD1 LEU A 15 92.978 -16.621 -1.712 1.00 0.00 C ATOM 42 CD2 LEU A 15 92.517 -18.461 -0.084 1.00 0.00 C ATOM 0 HA LEU A 15 89.493 -15.019 0.137 1.00 0.00 H new ATOM 0 HB2 LEU A 15 91.880 -15.560 0.304 1.00 0.00 H new ATOM 0 HB3 LEU A 15 90.885 -16.863 0.923 1.00 0.00 H new ATOM 0 HG LEU A 15 91.181 -17.761 -1.590 1.00 0.00 H new ATOM 0 HD11 LEU A 15 93.485 -17.341 -2.355 1.00 0.00 H new ATOM 0 HD12 LEU A 15 92.516 -15.848 -2.326 1.00 0.00 H new ATOM 0 HD13 LEU A 15 93.702 -16.164 -1.038 1.00 0.00 H new ATOM 0 HD21 LEU A 15 93.030 -19.155 -0.750 1.00 0.00 H new ATOM 0 HD22 LEU A 15 93.230 -18.049 0.631 1.00 0.00 H new ATOM 0 HD23 LEU A 15 91.729 -18.989 0.453 1.00 0.00 H new ATOM 54 N THR A 16 90.237 -15.481 -3.001 1.00 0.00 N ATOM 55 CA THR A 16 90.584 -14.806 -4.245 1.00 0.00 C ATOM 56 C THR A 16 89.712 -13.577 -4.456 1.00 0.00 C ATOM 57 O THR A 16 90.178 -12.553 -4.955 1.00 0.00 O ATOM 58 CB THR A 16 90.440 -15.763 -5.429 1.00 0.00 C ATOM 59 OG1 THR A 16 91.211 -16.934 -5.225 1.00 0.00 O ATOM 60 CG2 THR A 16 90.868 -15.155 -6.747 1.00 0.00 C ATOM 0 H THR A 16 89.918 -16.443 -3.117 1.00 0.00 H new ATOM 0 HA THR A 16 91.623 -14.483 -4.177 1.00 0.00 H new ATOM 0 HB THR A 16 89.376 -15.995 -5.484 1.00 0.00 H new ATOM 0 HG1 THR A 16 91.104 -17.534 -5.992 1.00 0.00 H new ATOM 0 HG21 THR A 16 90.740 -15.887 -7.544 1.00 0.00 H new ATOM 0 HG22 THR A 16 90.257 -14.278 -6.959 1.00 0.00 H new ATOM 0 HG23 THR A 16 91.916 -14.861 -6.689 1.00 0.00 H new ATOM 68 N GLN A 17 88.444 -13.676 -4.069 1.00 0.00 N ATOM 69 CA GLN A 17 87.524 -12.560 -4.217 1.00 0.00 C ATOM 70 C GLN A 17 87.995 -11.379 -3.374 1.00 0.00 C ATOM 71 O GLN A 17 88.155 -10.267 -3.878 1.00 0.00 O ATOM 72 CB GLN A 17 86.096 -12.984 -3.833 1.00 0.00 C ATOM 73 CG GLN A 17 85.635 -12.484 -2.471 1.00 0.00 C ATOM 74 CD GLN A 17 84.131 -12.577 -2.295 1.00 0.00 C ATOM 75 OE1 GLN A 17 83.436 -13.195 -3.100 1.00 0.00 O ATOM 76 NE2 GLN A 17 83.620 -11.958 -1.236 1.00 0.00 N ATOM 0 H GLN A 17 88.035 -14.513 -3.654 1.00 0.00 H new ATOM 0 HA GLN A 17 87.509 -12.249 -5.262 1.00 0.00 H new ATOM 0 HB2 GLN A 17 85.405 -12.619 -4.593 1.00 0.00 H new ATOM 0 HB3 GLN A 17 86.038 -14.072 -3.845 1.00 0.00 H new ATOM 0 HG2 GLN A 17 86.125 -13.065 -1.690 1.00 0.00 H new ATOM 0 HG3 GLN A 17 85.949 -11.448 -2.343 1.00 0.00 H new ATOM 0 HE21 GLN A 17 84.233 -11.457 -0.593 1.00 0.00 H new ATOM 0 HE22 GLN A 17 82.615 -11.984 -1.066 1.00 0.00 H new ATOM 85 N VAL A 18 88.227 -11.630 -2.085 1.00 0.00 N ATOM 86 CA VAL A 18 88.693 -10.583 -1.184 1.00 0.00 C ATOM 87 C VAL A 18 90.044 -10.078 -1.648 1.00 0.00 C ATOM 88 O VAL A 18 90.351 -8.893 -1.535 1.00 0.00 O ATOM 89 CB VAL A 18 88.818 -11.064 0.276 1.00 0.00 C ATOM 90 CG1 VAL A 18 88.691 -9.888 1.232 1.00 0.00 C ATOM 91 CG2 VAL A 18 87.781 -12.131 0.598 1.00 0.00 C ATOM 0 H VAL A 18 88.100 -12.542 -1.647 1.00 0.00 H new ATOM 0 HA VAL A 18 87.948 -9.788 -1.210 1.00 0.00 H new ATOM 0 HB VAL A 18 89.804 -11.512 0.400 1.00 0.00 H new ATOM 0 HG11 VAL A 18 88.781 -10.242 2.259 1.00 0.00 H new ATOM 0 HG12 VAL A 18 89.481 -9.165 1.027 1.00 0.00 H new ATOM 0 HG13 VAL A 18 87.720 -9.412 1.096 1.00 0.00 H new ATOM 0 HG21 VAL A 18 87.896 -12.449 1.634 1.00 0.00 H new ATOM 0 HG22 VAL A 18 86.781 -11.722 0.452 1.00 0.00 H new ATOM 0 HG23 VAL A 18 87.923 -12.987 -0.062 1.00 0.00 H new ATOM 101 N LYS A 19 90.846 -10.987 -2.196 1.00 0.00 N ATOM 102 CA LYS A 19 92.160 -10.630 -2.703 1.00 0.00 C ATOM 103 C LYS A 19 92.031 -9.503 -3.718 1.00 0.00 C ATOM 104 O LYS A 19 92.959 -8.719 -3.913 1.00 0.00 O ATOM 105 CB LYS A 19 92.839 -11.843 -3.342 1.00 0.00 C ATOM 106 CG LYS A 19 94.340 -11.891 -3.111 1.00 0.00 C ATOM 107 CD LYS A 19 94.881 -13.304 -3.255 1.00 0.00 C ATOM 108 CE LYS A 19 95.516 -13.520 -4.620 1.00 0.00 C ATOM 109 NZ LYS A 19 96.398 -14.720 -4.638 1.00 0.00 N ATOM 0 H LYS A 19 90.606 -11.973 -2.298 1.00 0.00 H new ATOM 0 HA LYS A 19 92.777 -10.293 -1.870 1.00 0.00 H new ATOM 0 HB2 LYS A 19 92.389 -12.752 -2.944 1.00 0.00 H new ATOM 0 HB3 LYS A 19 92.645 -11.835 -4.415 1.00 0.00 H new ATOM 0 HG2 LYS A 19 94.840 -11.235 -3.823 1.00 0.00 H new ATOM 0 HG3 LYS A 19 94.568 -11.513 -2.114 1.00 0.00 H new ATOM 0 HD2 LYS A 19 95.618 -13.494 -2.475 1.00 0.00 H new ATOM 0 HD3 LYS A 19 94.073 -14.021 -3.111 1.00 0.00 H new ATOM 0 HE2 LYS A 19 94.734 -13.633 -5.371 1.00 0.00 H new ATOM 0 HE3 LYS A 19 96.096 -12.639 -4.894 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 96.812 -14.833 -5.586 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 97.160 -14.602 -3.940 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 95.840 -15.565 -4.401 1.00 0.00 H new ATOM 123 N GLU A 20 90.861 -9.416 -4.346 1.00 0.00 N ATOM 124 CA GLU A 20 90.603 -8.366 -5.323 1.00 0.00 C ATOM 125 C GLU A 20 90.303 -7.052 -4.612 1.00 0.00 C ATOM 126 O GLU A 20 90.501 -5.972 -5.167 1.00 0.00 O ATOM 127 CB GLU A 20 89.432 -8.750 -6.227 1.00 0.00 C ATOM 128 CG GLU A 20 89.653 -10.044 -6.996 1.00 0.00 C ATOM 129 CD GLU A 20 89.157 -9.963 -8.426 1.00 0.00 C ATOM 130 OE1 GLU A 20 89.922 -9.495 -9.294 1.00 0.00 O ATOM 131 OE2 GLU A 20 88.002 -10.368 -8.677 1.00 0.00 O ATOM 0 H GLU A 20 90.082 -10.057 -4.196 1.00 0.00 H new ATOM 0 HA GLU A 20 91.493 -8.242 -5.940 1.00 0.00 H new ATOM 0 HB2 GLU A 20 88.532 -8.848 -5.620 1.00 0.00 H new ATOM 0 HB3 GLU A 20 89.252 -7.942 -6.936 1.00 0.00 H new ATOM 0 HG2 GLU A 20 90.716 -10.285 -6.997 1.00 0.00 H new ATOM 0 HG3 GLU A 20 89.142 -10.859 -6.483 1.00 0.00 H new ATOM 138 N SER A 21 89.823 -7.156 -3.374 1.00 0.00 N ATOM 139 CA SER A 21 89.491 -5.989 -2.574 1.00 0.00 C ATOM 140 C SER A 21 90.657 -5.594 -1.676 1.00 0.00 C ATOM 141 O SER A 21 91.103 -4.447 -1.697 1.00 0.00 O ATOM 142 CB SER A 21 88.266 -6.280 -1.720 1.00 0.00 C ATOM 143 OG SER A 21 87.175 -5.452 -2.086 1.00 0.00 O ATOM 0 H SER A 21 89.656 -8.046 -2.904 1.00 0.00 H new ATOM 0 HA SER A 21 89.279 -5.161 -3.250 1.00 0.00 H new ATOM 0 HB2 SER A 21 87.984 -7.327 -1.830 1.00 0.00 H new ATOM 0 HB3 SER A 21 88.507 -6.124 -0.669 1.00 0.00 H new ATOM 0 HG SER A 21 86.401 -5.662 -1.522 1.00 0.00 H new ATOM 149 N LEU A 22 91.157 -6.549 -0.889 1.00 0.00 N ATOM 150 CA LEU A 22 92.279 -6.274 0.001 1.00 0.00 C ATOM 151 C LEU A 22 93.477 -5.777 -0.799 1.00 0.00 C ATOM 152 O LEU A 22 94.375 -5.131 -0.260 1.00 0.00 O ATOM 153 CB LEU A 22 92.655 -7.524 0.800 1.00 0.00 C ATOM 154 CG LEU A 22 93.278 -8.652 -0.021 1.00 0.00 C ATOM 155 CD1 LEU A 22 94.787 -8.485 -0.097 1.00 0.00 C ATOM 156 CD2 LEU A 22 92.917 -10.004 0.576 1.00 0.00 C ATOM 0 H LEU A 22 90.806 -7.506 -0.852 1.00 0.00 H new ATOM 0 HA LEU A 22 91.979 -5.496 0.703 1.00 0.00 H new ATOM 0 HB2 LEU A 22 93.354 -7.238 1.586 1.00 0.00 H new ATOM 0 HB3 LEU A 22 91.760 -7.905 1.293 1.00 0.00 H new ATOM 0 HG LEU A 22 92.878 -8.605 -1.034 1.00 0.00 H new ATOM 0 HD11 LEU A 22 95.214 -9.297 -0.685 1.00 0.00 H new ATOM 0 HD12 LEU A 22 95.024 -7.532 -0.569 1.00 0.00 H new ATOM 0 HD13 LEU A 22 95.207 -8.506 0.909 1.00 0.00 H new ATOM 0 HD21 LEU A 22 93.368 -10.797 -0.020 1.00 0.00 H new ATOM 0 HD22 LEU A 22 93.290 -10.062 1.599 1.00 0.00 H new ATOM 0 HD23 LEU A 22 91.834 -10.123 0.578 1.00 0.00 H new ATOM 168 N SER A 23 93.470 -6.074 -2.094 1.00 0.00 N ATOM 169 CA SER A 23 94.541 -5.650 -2.983 1.00 0.00 C ATOM 170 C SER A 23 94.175 -4.344 -3.682 1.00 0.00 C ATOM 171 O SER A 23 95.049 -3.626 -4.168 1.00 0.00 O ATOM 172 CB SER A 23 94.832 -6.735 -4.022 1.00 0.00 C ATOM 173 OG SER A 23 96.016 -6.445 -4.744 1.00 0.00 O ATOM 0 H SER A 23 92.731 -6.609 -2.551 1.00 0.00 H new ATOM 0 HA SER A 23 95.436 -5.485 -2.384 1.00 0.00 H new ATOM 0 HB2 SER A 23 94.932 -7.700 -3.526 1.00 0.00 H new ATOM 0 HB3 SER A 23 93.992 -6.817 -4.712 1.00 0.00 H new ATOM 0 HG SER A 23 96.181 -7.154 -5.400 1.00 0.00 H new ATOM 179 N SER A 24 92.877 -4.036 -3.729 1.00 0.00 N ATOM 180 CA SER A 24 92.413 -2.808 -4.369 1.00 0.00 C ATOM 181 C SER A 24 92.854 -1.576 -3.585 1.00 0.00 C ATOM 182 O SER A 24 92.787 -0.453 -4.087 1.00 0.00 O ATOM 183 CB SER A 24 90.890 -2.822 -4.513 1.00 0.00 C ATOM 184 OG SER A 24 90.257 -2.701 -3.251 1.00 0.00 O ATOM 0 H SER A 24 92.136 -4.616 -3.335 1.00 0.00 H new ATOM 0 HA SER A 24 92.862 -2.759 -5.361 1.00 0.00 H new ATOM 0 HB2 SER A 24 90.575 -2.004 -5.161 1.00 0.00 H new ATOM 0 HB3 SER A 24 90.576 -3.748 -4.994 1.00 0.00 H new ATOM 0 HG SER A 24 90.841 -3.070 -2.556 1.00 0.00 H new ATOM 190 N TYR A 25 93.322 -1.793 -2.361 1.00 0.00 N ATOM 191 CA TYR A 25 93.794 -0.707 -1.516 1.00 0.00 C ATOM 192 C TYR A 25 95.296 -0.830 -1.297 1.00 0.00 C ATOM 193 O TYR A 25 95.927 0.055 -0.719 1.00 0.00 O ATOM 194 CB TYR A 25 93.062 -0.713 -0.172 1.00 0.00 C ATOM 195 CG TYR A 25 91.557 -0.646 -0.302 1.00 0.00 C ATOM 196 CD1 TYR A 25 90.954 0.262 -1.164 1.00 0.00 C ATOM 197 CD2 TYR A 25 90.738 -1.490 0.438 1.00 0.00 C ATOM 198 CE1 TYR A 25 89.579 0.327 -1.285 1.00 0.00 C ATOM 199 CE2 TYR A 25 89.362 -1.432 0.321 1.00 0.00 C ATOM 200 CZ TYR A 25 88.788 -0.522 -0.540 1.00 0.00 C ATOM 201 OH TYR A 25 87.419 -0.461 -0.658 1.00 0.00 O ATOM 0 H TYR A 25 93.384 -2.716 -1.932 1.00 0.00 H new ATOM 0 HA TYR A 25 93.585 0.238 -2.018 1.00 0.00 H new ATOM 0 HB2 TYR A 25 93.331 -1.617 0.375 1.00 0.00 H new ATOM 0 HB3 TYR A 25 93.405 0.134 0.423 1.00 0.00 H new ATOM 0 HD1 TYR A 25 91.570 0.928 -1.749 1.00 0.00 H new ATOM 0 HD2 TYR A 25 91.184 -2.203 1.116 1.00 0.00 H new ATOM 0 HE1 TYR A 25 89.126 1.039 -1.959 1.00 0.00 H new ATOM 0 HE2 TYR A 25 88.740 -2.097 0.902 1.00 0.00 H new ATOM 0 HH TYR A 25 87.010 -1.126 -0.066 1.00 0.00 H new ATOM 211 N TRP A 26 95.867 -1.927 -1.788 1.00 0.00 N ATOM 212 CA TRP A 26 97.297 -2.161 -1.674 1.00 0.00 C ATOM 213 C TRP A 26 98.000 -1.617 -2.909 1.00 0.00 C ATOM 214 O TRP A 26 99.184 -1.282 -2.871 1.00 0.00 O ATOM 215 CB TRP A 26 97.587 -3.655 -1.519 1.00 0.00 C ATOM 216 CG TRP A 26 99.036 -3.957 -1.291 1.00 0.00 C ATOM 217 CD1 TRP A 26 100.041 -3.893 -2.212 1.00 0.00 C ATOM 218 CD2 TRP A 26 99.644 -4.372 -0.061 1.00 0.00 C ATOM 219 NE1 TRP A 26 101.235 -4.242 -1.632 1.00 0.00 N ATOM 220 CE2 TRP A 26 101.018 -4.540 -0.312 1.00 0.00 C ATOM 221 CE3 TRP A 26 99.159 -4.615 1.227 1.00 0.00 C ATOM 222 CZ2 TRP A 26 101.912 -4.942 0.678 1.00 0.00 C ATOM 223 CZ3 TRP A 26 100.047 -5.013 2.209 1.00 0.00 C ATOM 224 CH2 TRP A 26 101.411 -5.172 1.929 1.00 0.00 C ATOM 0 H TRP A 26 95.356 -2.667 -2.269 1.00 0.00 H new ATOM 0 HA TRP A 26 97.670 -1.647 -0.788 1.00 0.00 H new ATOM 0 HB2 TRP A 26 97.006 -4.046 -0.684 1.00 0.00 H new ATOM 0 HB3 TRP A 26 97.251 -4.178 -2.414 1.00 0.00 H new ATOM 0 HD1 TRP A 26 99.915 -3.609 -3.246 1.00 0.00 H new ATOM 0 HE1 TRP A 26 102.137 -4.274 -2.106 1.00 0.00 H new ATOM 0 HE3 TRP A 26 98.109 -4.494 1.451 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 102.963 -5.067 0.465 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 99.684 -5.204 3.208 1.00 0.00 H new ATOM 0 HH2 TRP A 26 102.080 -5.483 2.718 1.00 0.00 H new ATOM 235 N GLU A 27 97.248 -1.517 -4.003 1.00 0.00 N ATOM 236 CA GLU A 27 97.784 -0.998 -5.253 1.00 0.00 C ATOM 237 C GLU A 27 97.769 0.525 -5.248 1.00 0.00 C ATOM 238 O GLU A 27 98.542 1.166 -5.959 1.00 0.00 O ATOM 239 CB GLU A 27 96.979 -1.528 -6.441 1.00 0.00 C ATOM 240 CG GLU A 27 97.755 -1.528 -7.749 1.00 0.00 C ATOM 241 CD GLU A 27 96.853 -1.659 -8.961 1.00 0.00 C ATOM 242 OE1 GLU A 27 96.027 -0.750 -9.186 1.00 0.00 O ATOM 243 OE2 GLU A 27 96.974 -2.670 -9.684 1.00 0.00 O ATOM 0 H GLU A 27 96.266 -1.789 -4.046 1.00 0.00 H new ATOM 0 HA GLU A 27 98.815 -1.337 -5.350 1.00 0.00 H new ATOM 0 HB2 GLU A 27 96.651 -2.544 -6.223 1.00 0.00 H new ATOM 0 HB3 GLU A 27 96.081 -0.922 -6.561 1.00 0.00 H new ATOM 0 HG2 GLU A 27 98.330 -0.605 -7.826 1.00 0.00 H new ATOM 0 HG3 GLU A 27 98.471 -2.350 -7.743 1.00 0.00 H new ATOM 250 N SER A 28 96.891 1.099 -4.432 1.00 0.00 N ATOM 251 CA SER A 28 96.783 2.547 -4.324 1.00 0.00 C ATOM 252 C SER A 28 97.916 3.094 -3.477 1.00 0.00 C ATOM 253 O SER A 28 98.585 4.056 -3.855 1.00 0.00 O ATOM 254 CB SER A 28 95.438 2.930 -3.713 1.00 0.00 C ATOM 255 OG SER A 28 95.072 4.253 -4.066 1.00 0.00 O ATOM 0 H SER A 28 96.244 0.582 -3.836 1.00 0.00 H new ATOM 0 HA SER A 28 96.851 2.979 -5.322 1.00 0.00 H new ATOM 0 HB2 SER A 28 94.670 2.235 -4.053 1.00 0.00 H new ATOM 0 HB3 SER A 28 95.490 2.842 -2.628 1.00 0.00 H new ATOM 0 HG SER A 28 94.206 4.471 -3.663 1.00 0.00 H new ATOM 261 N ALA A 29 98.135 2.463 -2.334 1.00 0.00 N ATOM 262 CA ALA A 29 99.204 2.872 -1.432 1.00 0.00 C ATOM 263 C ALA A 29 100.516 3.016 -2.197 1.00 0.00 C ATOM 264 O ALA A 29 101.383 3.806 -1.824 1.00 0.00 O ATOM 265 CB ALA A 29 99.354 1.870 -0.296 1.00 0.00 C ATOM 0 H ALA A 29 97.588 1.666 -2.008 1.00 0.00 H new ATOM 0 HA ALA A 29 98.946 3.840 -1.003 1.00 0.00 H new ATOM 0 HB1 ALA A 29 100.157 2.191 0.368 1.00 0.00 H new ATOM 0 HB2 ALA A 29 98.421 1.812 0.264 1.00 0.00 H new ATOM 0 HB3 ALA A 29 99.592 0.888 -0.706 1.00 0.00 H new ATOM 271 N LYS A 30 100.642 2.251 -3.278 1.00 0.00 N ATOM 272 CA LYS A 30 101.834 2.296 -4.112 1.00 0.00 C ATOM 273 C LYS A 30 101.710 3.394 -5.163 1.00 0.00 C ATOM 274 O LYS A 30 102.708 3.984 -5.576 1.00 0.00 O ATOM 275 CB LYS A 30 102.061 0.944 -4.792 1.00 0.00 C ATOM 276 CG LYS A 30 102.170 -0.217 -3.817 1.00 0.00 C ATOM 277 CD LYS A 30 102.670 -1.477 -4.504 1.00 0.00 C ATOM 278 CE LYS A 30 104.186 -1.573 -4.454 1.00 0.00 C ATOM 279 NZ LYS A 30 104.749 -2.135 -5.713 1.00 0.00 N ATOM 0 H LYS A 30 99.931 1.592 -3.595 1.00 0.00 H new ATOM 0 HA LYS A 30 102.690 2.517 -3.474 1.00 0.00 H new ATOM 0 HB2 LYS A 30 101.240 0.752 -5.483 1.00 0.00 H new ATOM 0 HB3 LYS A 30 102.973 0.995 -5.387 1.00 0.00 H new ATOM 0 HG2 LYS A 30 102.848 0.050 -3.006 1.00 0.00 H new ATOM 0 HG3 LYS A 30 101.196 -0.409 -3.368 1.00 0.00 H new ATOM 0 HD2 LYS A 30 102.233 -2.353 -4.024 1.00 0.00 H new ATOM 0 HD3 LYS A 30 102.338 -1.483 -5.542 1.00 0.00 H new ATOM 0 HE2 LYS A 30 104.607 -0.583 -4.278 1.00 0.00 H new ATOM 0 HE3 LYS A 30 104.483 -2.199 -3.613 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 105.785 -2.184 -5.638 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 104.367 -3.090 -5.868 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 104.488 -1.524 -6.513 1.00 0.00 H new ATOM 293 N THR A 31 100.478 3.673 -5.588 1.00 0.00 N ATOM 294 CA THR A 31 100.238 4.710 -6.584 1.00 0.00 C ATOM 295 C THR A 31 100.527 6.089 -6.002 1.00 0.00 C ATOM 296 O THR A 31 100.906 7.012 -6.723 1.00 0.00 O ATOM 297 CB THR A 31 98.796 4.646 -7.091 1.00 0.00 C ATOM 298 OG1 THR A 31 97.882 4.926 -6.045 1.00 0.00 O ATOM 299 CG2 THR A 31 98.426 3.300 -7.676 1.00 0.00 C ATOM 0 H THR A 31 99.638 3.198 -5.259 1.00 0.00 H new ATOM 0 HA THR A 31 100.911 4.537 -7.424 1.00 0.00 H new ATOM 0 HB THR A 31 98.735 5.396 -7.879 1.00 0.00 H new ATOM 0 HG1 THR A 31 98.331 4.819 -5.181 1.00 0.00 H new ATOM 0 HG21 THR A 31 97.391 3.323 -8.016 1.00 0.00 H new ATOM 0 HG22 THR A 31 99.080 3.077 -8.519 1.00 0.00 H new ATOM 0 HG23 THR A 31 98.540 2.528 -6.915 1.00 0.00 H new ATOM 307 N ALA A 32 100.352 6.221 -4.690 1.00 0.00 N ATOM 308 CA ALA A 32 100.601 7.485 -4.009 1.00 0.00 C ATOM 309 C ALA A 32 101.859 7.408 -3.151 1.00 0.00 C ATOM 310 O ALA A 32 102.029 8.184 -2.212 1.00 0.00 O ATOM 311 CB ALA A 32 99.401 7.872 -3.157 1.00 0.00 C ATOM 0 H ALA A 32 100.039 5.467 -4.078 1.00 0.00 H new ATOM 0 HA ALA A 32 100.756 8.253 -4.767 1.00 0.00 H new ATOM 0 HB1 ALA A 32 99.602 8.818 -2.654 1.00 0.00 H new ATOM 0 HB2 ALA A 32 98.522 7.978 -3.793 1.00 0.00 H new ATOM 0 HB3 ALA A 32 99.218 7.097 -2.412 1.00 0.00 H new ATOM 317 N ALA A 33 102.744 6.472 -3.484 1.00 0.00 N ATOM 318 CA ALA A 33 103.989 6.306 -2.747 1.00 0.00 C ATOM 319 C ALA A 33 105.141 6.971 -3.488 1.00 0.00 C ATOM 320 O ALA A 33 105.831 7.831 -2.940 1.00 0.00 O ATOM 321 CB ALA A 33 104.280 4.828 -2.524 1.00 0.00 C ATOM 0 H ALA A 33 102.621 5.819 -4.258 1.00 0.00 H new ATOM 0 HA ALA A 33 103.882 6.788 -1.775 1.00 0.00 H new ATOM 0 HB1 ALA A 33 105.214 4.720 -1.972 1.00 0.00 H new ATOM 0 HB2 ALA A 33 103.467 4.379 -1.953 1.00 0.00 H new ATOM 0 HB3 ALA A 33 104.368 4.325 -3.487 1.00 0.00 H new ATOM 327 N GLN A 34 105.337 6.576 -4.741 1.00 0.00 N ATOM 328 CA GLN A 34 106.399 7.144 -5.562 1.00 0.00 C ATOM 329 C GLN A 34 106.202 8.648 -5.733 1.00 0.00 C ATOM 330 O GLN A 34 107.144 9.377 -6.043 1.00 0.00 O ATOM 331 CB GLN A 34 106.436 6.460 -6.931 1.00 0.00 C ATOM 332 CG GLN A 34 107.517 5.397 -7.049 1.00 0.00 C ATOM 333 CD GLN A 34 107.437 4.359 -5.948 1.00 0.00 C ATOM 334 OE1 GLN A 34 106.392 3.747 -5.731 1.00 0.00 O ATOM 335 NE2 GLN A 34 108.546 4.155 -5.246 1.00 0.00 N ATOM 0 H GLN A 34 104.775 5.866 -5.210 1.00 0.00 H new ATOM 0 HA GLN A 34 107.350 6.974 -5.057 1.00 0.00 H new ATOM 0 HB2 GLN A 34 105.466 6.003 -7.127 1.00 0.00 H new ATOM 0 HB3 GLN A 34 106.594 7.215 -7.701 1.00 0.00 H new ATOM 0 HG2 GLN A 34 107.431 4.902 -8.016 1.00 0.00 H new ATOM 0 HG3 GLN A 34 108.496 5.875 -7.022 1.00 0.00 H new ATOM 0 HE21 GLN A 34 109.390 4.685 -5.461 1.00 0.00 H new ATOM 0 HE22 GLN A 34 108.553 3.468 -4.492 1.00 0.00 H new ATOM 344 N ASN A 35 104.971 9.105 -5.523 1.00 0.00 N ATOM 345 CA ASN A 35 104.646 10.518 -5.645 1.00 0.00 C ATOM 346 C ASN A 35 105.250 11.307 -4.493 1.00 0.00 C ATOM 347 O ASN A 35 106.055 12.216 -4.699 1.00 0.00 O ATOM 348 CB ASN A 35 103.130 10.702 -5.659 1.00 0.00 C ATOM 349 CG ASN A 35 102.701 11.933 -6.433 1.00 0.00 C ATOM 350 OD1 ASN A 35 102.026 11.831 -7.458 1.00 0.00 O ATOM 351 ND2 ASN A 35 103.090 13.104 -5.945 1.00 0.00 N ATOM 0 H ASN A 35 104.181 8.513 -5.267 1.00 0.00 H new ATOM 0 HA ASN A 35 105.064 10.891 -6.580 1.00 0.00 H new ATOM 0 HB2 ASN A 35 102.664 9.820 -6.099 1.00 0.00 H new ATOM 0 HB3 ASN A 35 102.767 10.777 -4.634 1.00 0.00 H new ATOM 0 HD21 ASN A 35 102.830 13.967 -6.423 1.00 0.00 H new ATOM 0 HD22 ASN A 35 103.649 13.141 -5.092 1.00 0.00 H new ATOM 835 N ILE A 66 118.192 -0.374 -2.227 1.00 0.00 N ATOM 836 CA ILE A 66 117.881 -1.708 -2.723 1.00 0.00 C ATOM 837 C ILE A 66 116.626 -1.704 -3.592 1.00 0.00 C ATOM 838 O ILE A 66 116.338 -2.685 -4.276 1.00 0.00 O ATOM 839 CB ILE A 66 117.676 -2.701 -1.566 1.00 0.00 C ATOM 840 CG1 ILE A 66 118.756 -2.515 -0.499 1.00 0.00 C ATOM 841 CG2 ILE A 66 117.675 -4.132 -2.086 1.00 0.00 C ATOM 842 CD1 ILE A 66 118.514 -3.327 0.755 1.00 0.00 C ATOM 0 HA ILE A 66 118.734 -2.022 -3.325 1.00 0.00 H new ATOM 0 HB ILE A 66 116.707 -2.501 -1.108 1.00 0.00 H new ATOM 0 HG12 ILE A 66 119.723 -2.792 -0.920 1.00 0.00 H new ATOM 0 HG13 ILE A 66 118.814 -1.460 -0.233 1.00 0.00 H new ATOM 0 HG21 ILE A 66 117.529 -4.821 -1.254 1.00 0.00 H new ATOM 0 HG22 ILE A 66 116.867 -4.257 -2.807 1.00 0.00 H new ATOM 0 HG23 ILE A 66 118.629 -4.344 -2.570 1.00 0.00 H new ATOM 0 HD11 ILE A 66 119.319 -3.145 1.467 1.00 0.00 H new ATOM 0 HD12 ILE A 66 117.563 -3.034 1.200 1.00 0.00 H new ATOM 0 HD13 ILE A 66 118.485 -4.387 0.502 1.00 0.00 H new ATOM 854 N PHE A 67 115.880 -0.598 -3.564 1.00 0.00 N ATOM 855 CA PHE A 67 114.655 -0.476 -4.353 1.00 0.00 C ATOM 856 C PHE A 67 114.855 -1.018 -5.766 1.00 0.00 C ATOM 857 O PHE A 67 113.924 -1.537 -6.383 1.00 0.00 O ATOM 858 CB PHE A 67 114.206 0.985 -4.413 1.00 0.00 C ATOM 859 CG PHE A 67 112.719 1.161 -4.286 1.00 0.00 C ATOM 860 CD1 PHE A 67 111.879 0.834 -5.338 1.00 0.00 C ATOM 861 CD2 PHE A 67 112.164 1.653 -3.116 1.00 0.00 C ATOM 862 CE1 PHE A 67 110.510 0.994 -5.225 1.00 0.00 C ATOM 863 CE2 PHE A 67 110.797 1.815 -2.996 1.00 0.00 C ATOM 864 CZ PHE A 67 109.969 1.485 -4.052 1.00 0.00 C ATOM 0 H PHE A 67 116.103 0.225 -3.004 1.00 0.00 H new ATOM 0 HA PHE A 67 113.881 -1.068 -3.865 1.00 0.00 H new ATOM 0 HB2 PHE A 67 114.699 1.541 -3.616 1.00 0.00 H new ATOM 0 HB3 PHE A 67 114.536 1.420 -5.356 1.00 0.00 H new ATOM 0 HD1 PHE A 67 112.298 0.450 -6.256 1.00 0.00 H new ATOM 0 HD2 PHE A 67 112.807 1.913 -2.288 1.00 0.00 H new ATOM 0 HE1 PHE A 67 109.865 0.736 -6.052 1.00 0.00 H new ATOM 0 HE2 PHE A 67 110.376 2.199 -2.078 1.00 0.00 H new ATOM 0 HZ PHE A 67 108.900 1.611 -3.961 1.00 0.00 H new ATOM 874 N THR A 68 116.081 -0.901 -6.267 1.00 0.00 N ATOM 875 CA THR A 68 116.412 -1.385 -7.600 1.00 0.00 C ATOM 876 C THR A 68 117.277 -2.640 -7.520 1.00 0.00 C ATOM 877 O THR A 68 117.310 -3.442 -8.453 1.00 0.00 O ATOM 878 CB THR A 68 117.138 -0.300 -8.396 1.00 0.00 C ATOM 879 OG1 THR A 68 116.382 0.898 -8.417 1.00 0.00 O ATOM 880 CG2 THR A 68 117.414 -0.693 -9.831 1.00 0.00 C ATOM 0 H THR A 68 116.862 -0.474 -5.768 1.00 0.00 H new ATOM 0 HA THR A 68 115.482 -1.636 -8.111 1.00 0.00 H new ATOM 0 HB THR A 68 118.091 -0.157 -7.886 1.00 0.00 H new ATOM 0 HG1 THR A 68 116.864 1.580 -8.929 1.00 0.00 H new ATOM 0 HG21 THR A 68 117.931 0.122 -10.338 1.00 0.00 H new ATOM 0 HG22 THR A 68 118.038 -1.586 -9.850 1.00 0.00 H new ATOM 0 HG23 THR A 68 116.472 -0.898 -10.340 1.00 0.00 H new ATOM 888 N ASP A 69 117.970 -2.809 -6.397 1.00 0.00 N ATOM 889 CA ASP A 69 118.828 -3.971 -6.199 1.00 0.00 C ATOM 890 C ASP A 69 117.988 -5.216 -5.935 1.00 0.00 C ATOM 891 O ASP A 69 118.329 -6.313 -6.379 1.00 0.00 O ATOM 892 CB ASP A 69 119.791 -3.733 -5.035 1.00 0.00 C ATOM 893 CG ASP A 69 121.166 -4.315 -5.293 1.00 0.00 C ATOM 894 OD1 ASP A 69 121.253 -5.346 -5.992 1.00 0.00 O ATOM 895 OD2 ASP A 69 122.157 -3.740 -4.797 1.00 0.00 O ATOM 0 H ASP A 69 117.954 -2.157 -5.613 1.00 0.00 H new ATOM 0 HA ASP A 69 119.409 -4.126 -7.108 1.00 0.00 H new ATOM 0 HB2 ASP A 69 119.881 -2.662 -4.855 1.00 0.00 H new ATOM 0 HB3 ASP A 69 119.377 -4.175 -4.129 1.00 0.00 H new ATOM 900 N GLN A 70 116.887 -5.036 -5.213 1.00 0.00 N ATOM 901 CA GLN A 70 115.994 -6.142 -4.894 1.00 0.00 C ATOM 902 C GLN A 70 115.282 -6.641 -6.146 1.00 0.00 C ATOM 903 O GLN A 70 114.968 -7.825 -6.264 1.00 0.00 O ATOM 904 CB GLN A 70 114.967 -5.709 -3.845 1.00 0.00 C ATOM 905 CG GLN A 70 114.367 -6.868 -3.065 1.00 0.00 C ATOM 906 CD GLN A 70 112.857 -6.788 -2.970 1.00 0.00 C ATOM 907 OE1 GLN A 70 112.286 -6.864 -1.882 1.00 0.00 O ATOM 908 NE2 GLN A 70 112.199 -6.634 -4.113 1.00 0.00 N ATOM 0 H GLN A 70 116.592 -4.134 -4.838 1.00 0.00 H new ATOM 0 HA GLN A 70 116.593 -6.957 -4.489 1.00 0.00 H new ATOM 0 HB2 GLN A 70 115.442 -5.020 -3.147 1.00 0.00 H new ATOM 0 HB3 GLN A 70 114.165 -5.161 -4.339 1.00 0.00 H new ATOM 0 HG2 GLN A 70 114.648 -7.807 -3.543 1.00 0.00 H new ATOM 0 HG3 GLN A 70 114.790 -6.883 -2.061 1.00 0.00 H new ATOM 0 HE21 GLN A 70 112.712 -6.576 -4.993 1.00 0.00 H new ATOM 0 HE22 GLN A 70 111.181 -6.574 -4.111 1.00 0.00 H new ATOM 917 N VAL A 71 115.030 -5.729 -7.080 1.00 0.00 N ATOM 918 CA VAL A 71 114.356 -6.073 -8.323 1.00 0.00 C ATOM 919 C VAL A 71 115.364 -6.458 -9.402 1.00 0.00 C ATOM 920 O VAL A 71 115.110 -7.348 -10.214 1.00 0.00 O ATOM 921 CB VAL A 71 113.495 -4.898 -8.824 1.00 0.00 C ATOM 922 CG1 VAL A 71 112.837 -5.232 -10.155 1.00 0.00 C ATOM 923 CG2 VAL A 71 112.450 -4.525 -7.784 1.00 0.00 C ATOM 0 H VAL A 71 115.284 -4.745 -6.997 1.00 0.00 H new ATOM 0 HA VAL A 71 113.710 -6.927 -8.119 1.00 0.00 H new ATOM 0 HB VAL A 71 114.148 -4.039 -8.981 1.00 0.00 H new ATOM 0 HG11 VAL A 71 112.235 -4.386 -10.486 1.00 0.00 H new ATOM 0 HG12 VAL A 71 113.606 -5.443 -10.898 1.00 0.00 H new ATOM 0 HG13 VAL A 71 112.198 -6.107 -10.036 1.00 0.00 H new ATOM 0 HG21 VAL A 71 111.850 -3.693 -8.153 1.00 0.00 H new ATOM 0 HG22 VAL A 71 111.804 -5.382 -7.594 1.00 0.00 H new ATOM 0 HG23 VAL A 71 112.946 -4.232 -6.859 1.00 0.00 H new ATOM 933 N LEU A 72 116.509 -5.782 -9.403 1.00 0.00 N ATOM 934 CA LEU A 72 117.555 -6.054 -10.383 1.00 0.00 C ATOM 935 C LEU A 72 118.023 -7.503 -10.292 1.00 0.00 C ATOM 936 O LEU A 72 118.447 -8.092 -11.286 1.00 0.00 O ATOM 937 CB LEU A 72 118.741 -5.109 -10.170 1.00 0.00 C ATOM 938 CG LEU A 72 119.927 -5.338 -11.109 1.00 0.00 C ATOM 939 CD1 LEU A 72 119.572 -4.920 -12.527 1.00 0.00 C ATOM 940 CD2 LEU A 72 121.149 -4.577 -10.617 1.00 0.00 C ATOM 0 H LEU A 72 116.736 -5.043 -8.737 1.00 0.00 H new ATOM 0 HA LEU A 72 117.139 -5.887 -11.377 1.00 0.00 H new ATOM 0 HB2 LEU A 72 118.395 -4.083 -10.290 1.00 0.00 H new ATOM 0 HB3 LEU A 72 119.087 -5.210 -9.141 1.00 0.00 H new ATOM 0 HG LEU A 72 120.163 -6.402 -11.114 1.00 0.00 H new ATOM 0 HD11 LEU A 72 120.427 -5.090 -13.181 1.00 0.00 H new ATOM 0 HD12 LEU A 72 118.724 -5.508 -12.878 1.00 0.00 H new ATOM 0 HD13 LEU A 72 119.310 -3.862 -12.540 1.00 0.00 H new ATOM 0 HD21 LEU A 72 121.984 -4.751 -11.296 1.00 0.00 H new ATOM 0 HD22 LEU A 72 120.924 -3.511 -10.583 1.00 0.00 H new ATOM 0 HD23 LEU A 72 121.416 -4.923 -9.618 1.00 0.00 H new ATOM 952 N SER A 73 117.939 -8.074 -9.094 1.00 0.00 N ATOM 953 CA SER A 73 118.351 -9.455 -8.875 1.00 0.00 C ATOM 954 C SER A 73 117.285 -10.425 -9.373 1.00 0.00 C ATOM 955 O SER A 73 117.586 -11.565 -9.726 1.00 0.00 O ATOM 956 CB SER A 73 118.625 -9.700 -7.391 1.00 0.00 C ATOM 957 OG SER A 73 119.856 -9.120 -6.996 1.00 0.00 O ATOM 0 H SER A 73 117.589 -7.601 -8.261 1.00 0.00 H new ATOM 0 HA SER A 73 119.268 -9.627 -9.439 1.00 0.00 H new ATOM 0 HB2 SER A 73 117.814 -9.281 -6.795 1.00 0.00 H new ATOM 0 HB3 SER A 73 118.645 -10.772 -7.194 1.00 0.00 H new ATOM 0 HG SER A 73 119.708 -8.188 -6.731 1.00 0.00 H new ATOM 963 N VAL A 74 116.037 -9.964 -9.402 1.00 0.00 N ATOM 964 CA VAL A 74 114.929 -10.792 -9.861 1.00 0.00 C ATOM 965 C VAL A 74 115.171 -11.277 -11.285 1.00 0.00 C ATOM 966 O VAL A 74 114.742 -12.369 -11.661 1.00 0.00 O ATOM 967 CB VAL A 74 113.596 -10.022 -9.798 1.00 0.00 C ATOM 968 CG1 VAL A 74 112.449 -10.875 -10.324 1.00 0.00 C ATOM 969 CG2 VAL A 74 113.317 -9.567 -8.374 1.00 0.00 C ATOM 0 H VAL A 74 115.770 -9.023 -9.113 1.00 0.00 H new ATOM 0 HA VAL A 74 114.867 -11.653 -9.196 1.00 0.00 H new ATOM 0 HB VAL A 74 113.679 -9.141 -10.435 1.00 0.00 H new ATOM 0 HG11 VAL A 74 111.519 -10.309 -10.269 1.00 0.00 H new ATOM 0 HG12 VAL A 74 112.645 -11.150 -11.360 1.00 0.00 H new ATOM 0 HG13 VAL A 74 112.360 -11.778 -9.720 1.00 0.00 H new ATOM 0 HG21 VAL A 74 112.372 -9.024 -8.344 1.00 0.00 H new ATOM 0 HG22 VAL A 74 113.257 -10.436 -7.719 1.00 0.00 H new ATOM 0 HG23 VAL A 74 114.122 -8.914 -8.037 1.00 0.00 H new