USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 629 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 55 THR OG1 : rot -150:sc= 1.03 USER MOD Set 1.2: A 57 SER OG : rot -47:sc= 1.18 USER MOD Set 2.1: A 22 THR OG1 : rot 180:sc= 0.411 USER MOD Set 2.2: A 25 ASN : amide:sc= 0.309 K(o=0.72,f=-2.8!) USER MOD Set 3.1: A 7 THR OG1 : rot 170:sc= -0.367 USER MOD Set 3.2: A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -172:sc= 2.42 (180deg=2.4) USER MOD Single : A 2 GLN :FLIP amide:sc= 0.357 F(o=-0.15,f=0.36) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 177:sc= 1.02 (180deg=0.922) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot -79:sc= 0.025 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -178:sc= 1.21 (180deg=1.21) USER MOD Single : A 29 LYS NZ :NH3+ 171:sc= 0.954 (180deg=0.847) USER MOD Single : A 31 GLN : amide:sc= -0.52 X(o=-0.52,f=-0.83) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -0.585 X(o=-0.58,f=-0.29) USER MOD Single : A 41 GLN : amide:sc= 0.663 K(o=0.66,f=-2.9) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 TYR OH : rot 90:sc= 0.141 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc=-0.00421 X(o=-0.0042,f=-0.0042) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 63:sc= 1.41 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 10.978 -8.154 -5.062 1.00 9.67 N ATOM 2 CA MET A 1 10.981 -8.451 -3.631 1.00 10.38 C ATOM 3 C MET A 1 9.630 -8.561 -3.137 1.00 9.62 C ATOM 4 O MET A 1 8.660 -8.007 -3.660 1.00 9.62 O ATOM 5 CB MET A 1 11.775 -7.389 -2.786 1.00 13.77 C ATOM 6 CG MET A 1 11.169 -6.052 -2.468 1.00 16.29 C ATOM 7 SD MET A 1 12.315 -4.926 -1.659 1.00 17.17 S ATOM 8 CE MET A 1 11.061 -3.864 -0.917 1.00 16.11 C ATOM 0 H1 MET A 1 11.949 -8.212 -5.431 1.00 9.67 H new ATOM 0 H2 MET A 1 10.378 -8.843 -5.558 1.00 9.67 H new ATOM 0 H3 MET A 1 10.605 -7.196 -5.217 1.00 9.67 H new ATOM 0 HA MET A 1 11.496 -9.404 -3.513 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.029 -7.860 -1.836 1.00 13.77 H new ATOM 0 HB3 MET A 1 12.713 -7.200 -3.309 1.00 13.77 H new ATOM 0 HG2 MET A 1 10.811 -5.594 -3.390 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.300 -6.198 -1.826 1.00 16.29 H new ATOM 0 HE1 MET A 1 11.546 -3.070 -0.349 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.445 -3.425 -1.702 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.432 -4.454 -0.250 1.00 16.11 H new ATOM 20 N GLN A 2 9.519 -9.176 -1.948 1.00 9.27 N ATOM 21 CA GLN A 2 8.231 -9.581 -1.374 1.00 9.07 C ATOM 22 C GLN A 2 7.899 -8.690 -0.161 1.00 8.72 C ATOM 23 O GLN A 2 8.746 -8.481 0.720 1.00 8.22 O ATOM 24 CB GLN A 2 8.101 -11.097 -1.019 1.00 14.46 C ATOM 25 CG GLN A 2 6.802 -11.548 -0.271 1.00 17.01 C ATOM 26 CD GLN A 2 6.861 -13.065 -0.125 1.00 20.10 C ATOM 27 OE1 GLN A 2 6.935 -13.750 -1.311 1.00 21.89 O flip ATOM 28 NE2 GLN A 2 6.932 -13.604 0.961 1.00 19.49 N flip ATOM 0 H GLN A 2 10.321 -9.405 -1.360 1.00 9.27 H new ATOM 0 HA GLN A 2 7.496 -9.434 -2.165 1.00 9.07 H new ATOM 0 HB2 GLN A 2 8.173 -11.668 -1.945 1.00 14.46 H new ATOM 0 HB3 GLN A 2 8.958 -11.375 -0.405 1.00 14.46 H new ATOM 0 HG2 GLN A 2 6.737 -11.071 0.707 1.00 17.01 H new ATOM 0 HG3 GLN A 2 5.915 -11.251 -0.830 1.00 17.01 H new ATOM 0 HE21 GLN A 2 6.871 -13.046 1.812 1.00 19.49 H new ATOM 0 HE22 GLN A 2 7.053 -14.615 1.022 1.00 19.49 H new ATOM 37 N ILE A 3 6.641 -8.067 -0.157 1.00 5.87 N ATOM 38 CA ILE A 3 6.176 -7.294 1.054 1.00 5.07 C ATOM 39 C ILE A 3 4.842 -7.827 1.437 1.00 4.01 C ATOM 40 O ILE A 3 4.136 -8.441 0.616 1.00 4.61 O ATOM 41 CB ILE A 3 6.094 -5.813 0.939 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.292 -5.462 -0.347 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.553 -5.301 0.953 1.00 5.58 C ATOM 44 CD1 ILE A 3 4.822 -4.010 -0.468 1.00 10.83 C ATOM 0 H ILE A 3 5.981 -8.090 -0.934 1.00 5.87 H new ATOM 0 HA ILE A 3 6.953 -7.445 1.803 1.00 5.07 H new ATOM 0 HB ILE A 3 5.560 -5.328 1.757 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.911 -5.696 -1.213 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.418 -6.111 -0.395 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.558 -4.214 0.871 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.033 -5.597 1.886 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.098 -5.731 0.112 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.275 -3.881 -1.402 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.170 -3.768 0.371 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.686 -3.346 -0.460 1.00 10.83 H new ATOM 56 N PHE A 4 4.539 -7.604 2.715 1.00 4.55 N ATOM 57 CA PHE A 4 3.208 -7.959 3.285 1.00 4.68 C ATOM 58 C PHE A 4 2.455 -6.668 3.522 1.00 5.30 C ATOM 59 O PHE A 4 2.911 -5.758 4.136 1.00 5.58 O ATOM 60 CB PHE A 4 3.455 -8.757 4.624 1.00 4.83 C ATOM 61 CG PHE A 4 4.374 -9.937 4.412 1.00 7.97 C ATOM 62 CD1 PHE A 4 3.902 -10.925 3.541 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.684 -9.981 4.903 1.00 8.34 C ATOM 64 CE1 PHE A 4 4.739 -12.007 3.270 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.491 -11.085 4.606 1.00 10.61 C ATOM 66 CZ PHE A 4 5.963 -12.164 3.883 1.00 8.90 C ATOM 0 H PHE A 4 5.182 -7.182 3.385 1.00 4.55 H new ATOM 0 HA PHE A 4 2.617 -8.586 2.618 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.886 -8.090 5.370 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.501 -9.105 5.021 1.00 4.83 H new ATOM 0 HD1 PHE A 4 2.922 -10.852 3.093 1.00 6.69 H new ATOM 0 HD2 PHE A 4 6.068 -9.171 5.505 1.00 8.34 H new ATOM 0 HE1 PHE A 4 4.416 -12.748 2.554 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.520 -11.106 4.934 1.00 10.61 H new ATOM 0 HZ PHE A 4 6.503 -13.096 3.808 1.00 8.90 H new ATOM 76 N VAL A 5 1.177 -6.594 3.090 1.00 4.44 N ATOM 77 CA VAL A 5 0.258 -5.487 3.347 1.00 3.87 C ATOM 78 C VAL A 5 -0.925 -5.978 4.177 1.00 4.93 C ATOM 79 O VAL A 5 -1.544 -6.951 3.831 1.00 6.84 O ATOM 80 CB VAL A 5 -0.198 -4.818 2.039 1.00 2.99 C ATOM 81 CG1 VAL A 5 -0.993 -3.512 2.318 1.00 5.28 C ATOM 82 CG2 VAL A 5 1.014 -4.412 1.225 1.00 9.13 C ATOM 0 H VAL A 5 0.751 -7.335 2.534 1.00 4.44 H new ATOM 0 HA VAL A 5 0.783 -4.722 3.919 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.824 -5.538 1.512 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -1.300 -3.064 1.373 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -1.876 -3.744 2.914 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -0.361 -2.811 2.863 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.688 -3.938 0.299 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.619 -3.710 1.799 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.608 -5.296 0.991 1.00 9.13 H new ATOM 92 N LYS A 6 -1.266 -5.310 5.315 1.00 6.04 N ATOM 93 CA LYS A 6 -2.209 -5.885 6.194 1.00 6.12 C ATOM 94 C LYS A 6 -3.372 -4.922 6.553 1.00 6.57 C ATOM 95 O LYS A 6 -3.218 -3.717 6.678 1.00 5.76 O ATOM 96 CB LYS A 6 -1.570 -6.388 7.501 1.00 7.45 C ATOM 97 CG LYS A 6 -0.498 -7.539 7.285 1.00 11.12 C ATOM 98 CD LYS A 6 -0.005 -8.215 8.548 1.00 14.54 C ATOM 99 CE LYS A 6 -1.081 -9.018 9.202 1.00 18.84 C ATOM 100 NZ LYS A 6 -0.439 -10.079 9.971 1.00 20.55 N ATOM 0 H LYS A 6 -0.892 -4.405 5.600 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.613 -6.733 5.641 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -1.093 -5.549 8.008 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.356 -6.755 8.162 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -0.931 -8.297 6.633 1.00 11.12 H new ATOM 0 HG3 LYS A 6 0.360 -7.119 6.760 1.00 11.12 H new ATOM 0 HD2 LYS A 6 0.838 -8.863 8.308 1.00 14.54 H new ATOM 0 HD3 LYS A 6 0.361 -7.461 9.245 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -1.687 -8.387 9.853 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -1.751 -9.440 8.453 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -1.166 -10.657 10.439 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 0.122 -10.679 9.333 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 0.185 -9.659 10.689 1.00 20.55 H new ATOM 114 N THR A 7 -4.537 -5.521 6.872 1.00 7.41 N ATOM 115 CA THR A 7 -5.691 -4.760 7.340 1.00 7.48 C ATOM 116 C THR A 7 -5.807 -5.166 8.832 1.00 8.75 C ATOM 117 O THR A 7 -5.080 -6.056 9.371 1.00 8.58 O ATOM 118 CB THR A 7 -7.062 -5.042 6.574 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.429 -6.410 6.719 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.789 -4.809 5.067 1.00 9.17 C ATOM 0 H THR A 7 -4.694 -6.527 6.811 1.00 7.41 H new ATOM 0 HA THR A 7 -5.532 -3.697 7.161 1.00 7.48 H new ATOM 0 HB THR A 7 -7.849 -4.400 6.970 1.00 9.61 H new ATOM 0 HG1 THR A 7 -8.342 -6.540 6.388 1.00 11.78 H new ATOM 0 HG21 THR A 7 -7.702 -4.991 4.500 1.00 9.17 H new ATOM 0 HG22 THR A 7 -6.463 -3.781 4.911 1.00 9.17 H new ATOM 0 HG23 THR A 7 -6.010 -5.492 4.729 1.00 9.17 H new ATOM 128 N LEU A 8 -6.639 -4.401 9.531 1.00 9.84 N ATOM 129 CA LEU A 8 -6.935 -4.531 10.941 1.00 14.15 C ATOM 130 C LEU A 8 -7.521 -5.936 11.181 1.00 17.37 C ATOM 131 O LEU A 8 -7.167 -6.675 12.051 1.00 17.01 O ATOM 132 CB LEU A 8 -7.907 -3.362 11.288 1.00 16.63 C ATOM 133 CG LEU A 8 -8.417 -3.294 12.719 1.00 18.88 C ATOM 134 CD1 LEU A 8 -7.280 -3.022 13.722 1.00 19.31 C ATOM 135 CD2 LEU A 8 -9.433 -2.117 12.753 1.00 18.59 C ATOM 0 H LEU A 8 -7.150 -3.632 9.098 1.00 9.84 H new ATOM 0 HA LEU A 8 -6.064 -4.452 11.591 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -7.402 -2.423 11.063 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -8.768 -3.428 10.623 1.00 16.63 H new ATOM 0 HG LEU A 8 -8.867 -4.245 13.006 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -7.688 -2.981 14.732 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -6.542 -3.822 13.661 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -6.805 -2.070 13.484 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -9.838 -2.015 13.760 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -8.929 -1.193 12.469 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -10.245 -2.317 12.054 1.00 18.59 H new ATOM 147 N THR A 9 -8.489 -6.355 10.324 1.00 18.33 N ATOM 148 CA THR A 9 -9.243 -7.614 10.452 1.00 19.24 C ATOM 149 C THR A 9 -8.516 -8.826 9.841 1.00 19.48 C ATOM 150 O THR A 9 -9.038 -9.924 9.744 1.00 23.14 O ATOM 151 CB THR A 9 -10.561 -7.573 9.701 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.378 -7.148 8.361 1.00 20.24 O ATOM 153 CG2 THR A 9 -11.423 -6.530 10.324 1.00 19.70 C ATOM 0 H THR A 9 -8.767 -5.809 9.509 1.00 18.33 H new ATOM 0 HA THR A 9 -9.370 -7.718 11.530 1.00 19.24 H new ATOM 0 HB THR A 9 -10.992 -8.574 9.734 1.00 18.97 H new ATOM 0 HG1 THR A 9 -11.243 -7.133 7.901 1.00 20.24 H new ATOM 0 HG21 THR A 9 -12.377 -6.484 9.798 1.00 19.70 H new ATOM 0 HG22 THR A 9 -11.597 -6.780 11.371 1.00 19.70 H new ATOM 0 HG23 THR A 9 -10.927 -5.562 10.260 1.00 19.70 H new ATOM 161 N GLY A 10 -7.234 -8.608 9.476 1.00 19.43 N ATOM 162 CA GLY A 10 -6.275 -9.716 9.451 1.00 18.74 C ATOM 163 C GLY A 10 -6.036 -10.272 8.093 1.00 17.62 C ATOM 164 O GLY A 10 -5.316 -11.182 7.955 1.00 19.74 O ATOM 0 H GLY A 10 -6.854 -7.701 9.204 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -5.327 -9.373 9.865 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -6.637 -10.512 10.101 1.00 18.74 H new ATOM 168 N LYS A 11 -6.637 -9.598 7.013 1.00 13.56 N ATOM 169 CA LYS A 11 -6.255 -9.851 5.579 1.00 11.91 C ATOM 170 C LYS A 11 -4.771 -9.456 5.450 1.00 10.18 C ATOM 171 O LYS A 11 -4.302 -8.478 6.050 1.00 9.10 O ATOM 172 CB LYS A 11 -7.180 -9.098 4.649 1.00 13.43 C ATOM 173 CG LYS A 11 -6.743 -8.952 3.166 1.00 16.69 C ATOM 174 CD LYS A 11 -7.758 -8.277 2.257 1.00 17.92 C ATOM 175 CE LYS A 11 -8.955 -9.190 1.861 1.00 20.81 C ATOM 176 NZ LYS A 11 -8.627 -10.603 1.378 1.00 21.93 N ATOM 0 H LYS A 11 -7.368 -8.896 7.127 1.00 13.56 H new ATOM 0 HA LYS A 11 -6.366 -10.896 5.291 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -8.151 -9.594 4.666 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -7.326 -8.098 5.057 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.814 -8.384 3.132 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -6.525 -9.943 2.768 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -8.142 -7.387 2.755 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -7.253 -7.942 1.351 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -9.616 -9.273 2.724 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -9.518 -8.687 1.075 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -9.510 -11.121 1.196 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -8.070 -10.550 0.502 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -8.078 -11.101 2.108 1.00 21.93 H new ATOM 190 N THR A 12 -4.022 -10.329 4.747 1.00 9.63 N ATOM 191 CA THR A 12 -2.617 -10.188 4.451 1.00 9.85 C ATOM 192 C THR A 12 -2.456 -10.218 2.862 1.00 11.66 C ATOM 193 O THR A 12 -2.835 -11.233 2.272 1.00 12.33 O ATOM 194 CB THR A 12 -1.712 -11.258 4.975 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.722 -11.331 6.364 1.00 10.91 O ATOM 196 CG2 THR A 12 -0.257 -11.054 4.607 1.00 9.63 C ATOM 0 H THR A 12 -4.417 -11.186 4.360 1.00 9.63 H new ATOM 0 HA THR A 12 -2.318 -9.261 4.941 1.00 9.85 H new ATOM 0 HB THR A 12 -2.108 -12.163 4.515 1.00 10.85 H new ATOM 0 HG1 THR A 12 -1.118 -12.044 6.658 1.00 10.91 H new ATOM 0 HG21 THR A 12 0.340 -11.867 5.020 1.00 9.63 H new ATOM 0 HG22 THR A 12 -0.154 -11.043 3.522 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.092 -10.105 5.014 1.00 9.63 H new ATOM 204 N ILE A 13 -1.882 -9.210 2.239 1.00 10.42 N ATOM 205 CA ILE A 13 -1.658 -9.193 0.795 1.00 11.84 C ATOM 206 C ILE A 13 -0.188 -9.277 0.663 1.00 10.55 C ATOM 207 O ILE A 13 0.558 -8.425 1.083 1.00 11.92 O ATOM 208 CB ILE A 13 -2.224 -7.974 0.092 1.00 14.86 C ATOM 209 CG1 ILE A 13 -3.603 -7.718 0.721 1.00 14.87 C ATOM 210 CG2 ILE A 13 -2.355 -8.171 -1.426 1.00 17.08 C ATOM 211 CD1 ILE A 13 -4.481 -6.676 0.065 1.00 16.46 C ATOM 0 H ILE A 13 -1.553 -8.371 2.717 1.00 10.42 H new ATOM 0 HA ILE A 13 -2.182 -10.016 0.308 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.550 -7.127 0.220 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -4.149 -8.661 0.732 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -3.451 -7.426 1.760 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -2.765 -7.267 -1.876 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -1.373 -8.375 -1.852 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -3.020 -9.011 -1.628 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -5.422 -6.598 0.610 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -3.973 -5.712 0.078 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.682 -6.967 -0.966 1.00 16.46 H new ATOM 223 N THR A 14 0.273 -10.401 0.094 1.00 9.39 N ATOM 224 CA THR A 14 1.659 -10.699 -0.258 1.00 9.63 C ATOM 225 C THR A 14 1.940 -10.189 -1.663 1.00 11.20 C ATOM 226 O THR A 14 1.348 -10.686 -2.639 1.00 11.63 O ATOM 227 CB THR A 14 1.954 -12.124 -0.050 1.00 10.38 C ATOM 228 OG1 THR A 14 1.637 -12.592 1.275 1.00 16.30 O ATOM 229 CG2 THR A 14 3.481 -12.337 -0.084 1.00 11.66 C ATOM 0 H THR A 14 -0.354 -11.169 -0.145 1.00 9.39 H new ATOM 0 HA THR A 14 2.348 -10.173 0.404 1.00 9.63 H new ATOM 0 HB THR A 14 1.376 -12.638 -0.818 1.00 10.38 H new ATOM 0 HG1 THR A 14 2.348 -12.327 1.895 1.00 16.30 H new ATOM 0 HG21 THR A 14 3.705 -13.393 0.070 1.00 11.66 H new ATOM 0 HG22 THR A 14 3.871 -12.021 -1.051 1.00 11.66 H new ATOM 0 HG23 THR A 14 3.948 -11.748 0.706 1.00 11.66 H new ATOM 237 N LEU A 15 2.826 -9.172 -1.757 1.00 8.29 N ATOM 238 CA LEU A 15 3.023 -8.545 -3.063 1.00 9.03 C ATOM 239 C LEU A 15 4.384 -8.886 -3.589 1.00 8.59 C ATOM 240 O LEU A 15 5.282 -9.342 -2.884 1.00 7.79 O ATOM 241 CB LEU A 15 2.894 -7.014 -2.956 1.00 11.08 C ATOM 242 CG LEU A 15 1.605 -6.432 -2.542 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.607 -4.928 -2.412 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.451 -6.933 -3.436 1.00 15.27 C ATOM 0 H LEU A 15 3.381 -8.793 -0.990 1.00 8.29 H new ATOM 0 HA LEU A 15 2.257 -8.920 -3.742 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.652 -6.668 -2.253 1.00 11.08 H new ATOM 0 HB3 LEU A 15 3.147 -6.594 -3.929 1.00 11.08 H new ATOM 0 HG LEU A 15 1.437 -6.795 -1.528 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.618 -4.588 -2.104 1.00 15.88 H new ATOM 0 HD12 LEU A 15 2.343 -4.628 -1.666 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.861 -4.480 -3.373 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.486 -6.486 -3.105 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.643 -6.649 -4.471 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.380 -8.018 -3.364 1.00 15.27 H new ATOM 256 N GLU A 16 4.590 -8.559 -4.877 1.00 11.04 N ATOM 257 CA GLU A 16 5.867 -8.469 -5.454 1.00 11.50 C ATOM 258 C GLU A 16 6.079 -7.086 -6.018 1.00 10.13 C ATOM 259 O GLU A 16 5.290 -6.480 -6.753 1.00 9.83 O ATOM 260 CB GLU A 16 5.962 -9.480 -6.720 1.00 17.22 C ATOM 261 CG GLU A 16 7.303 -9.728 -7.367 1.00 23.33 C ATOM 262 CD GLU A 16 8.378 -10.210 -6.443 1.00 26.99 C ATOM 263 OE1 GLU A 16 8.086 -11.070 -5.559 1.00 28.86 O ATOM 264 OE2 GLU A 16 9.544 -9.818 -6.601 1.00 28.90 O ATOM 0 H GLU A 16 3.832 -8.353 -5.528 1.00 11.04 H new ATOM 0 HA GLU A 16 6.602 -8.707 -4.685 1.00 11.50 H new ATOM 0 HB2 GLU A 16 5.569 -10.445 -6.399 1.00 17.22 H new ATOM 0 HB3 GLU A 16 5.290 -9.103 -7.491 1.00 17.22 H new ATOM 0 HG2 GLU A 16 7.174 -10.462 -8.163 1.00 23.33 H new ATOM 0 HG3 GLU A 16 7.638 -8.803 -7.837 1.00 23.33 H new ATOM 271 N VAL A 17 7.179 -6.489 -5.488 1.00 8.99 N ATOM 272 CA VAL A 17 7.489 -5.072 -5.632 1.00 8.85 C ATOM 273 C VAL A 17 8.978 -4.952 -5.890 1.00 8.04 C ATOM 274 O VAL A 17 9.778 -5.843 -5.815 1.00 8.99 O ATOM 275 CB VAL A 17 7.003 -4.256 -4.487 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.519 -4.459 -4.137 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.868 -4.448 -3.209 1.00 10.54 C ATOM 0 H VAL A 17 7.875 -7.000 -4.944 1.00 8.99 H new ATOM 0 HA VAL A 17 6.950 -4.653 -6.482 1.00 8.85 H new ATOM 0 HB VAL A 17 7.107 -3.231 -4.843 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.255 -3.824 -3.291 1.00 12.05 H new ATOM 0 HG12 VAL A 17 4.903 -4.194 -4.996 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.346 -5.503 -3.875 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.470 -3.830 -2.404 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.845 -5.495 -2.908 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.896 -4.153 -3.418 1.00 10.54 H new ATOM 287 N GLU A 18 9.415 -3.747 -6.289 1.00 7.29 N ATOM 288 CA GLU A 18 10.795 -3.474 -6.450 1.00 7.08 C ATOM 289 C GLU A 18 10.920 -2.056 -5.831 1.00 6.45 C ATOM 290 O GLU A 18 9.911 -1.350 -5.636 1.00 5.28 O ATOM 291 CB GLU A 18 11.197 -3.283 -7.955 1.00 10.28 C ATOM 292 CG GLU A 18 11.310 -4.600 -8.741 1.00 12.65 C ATOM 293 CD GLU A 18 12.420 -5.491 -8.159 1.00 14.15 C ATOM 294 OE1 GLU A 18 13.537 -4.988 -7.983 1.00 18.17 O ATOM 295 OE2 GLU A 18 12.181 -6.674 -7.946 1.00 14.33 O ATOM 0 H GLU A 18 8.802 -2.960 -6.500 1.00 7.29 H new ATOM 0 HA GLU A 18 11.401 -4.274 -6.026 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.459 -2.644 -8.440 1.00 10.28 H new ATOM 0 HB3 GLU A 18 12.152 -2.760 -8.002 1.00 10.28 H new ATOM 0 HG2 GLU A 18 10.358 -5.130 -8.709 1.00 12.65 H new ATOM 0 HG3 GLU A 18 11.521 -4.386 -9.789 1.00 12.65 H new ATOM 302 N PRO A 19 12.125 -1.556 -5.519 1.00 7.24 N ATOM 303 CA PRO A 19 12.209 -0.325 -4.713 1.00 7.07 C ATOM 304 C PRO A 19 11.738 0.945 -5.483 1.00 6.65 C ATOM 305 O PRO A 19 11.293 1.896 -4.866 1.00 6.37 O ATOM 306 CB PRO A 19 13.752 -0.333 -4.337 1.00 7.61 C ATOM 307 CG PRO A 19 14.146 -1.799 -4.317 1.00 8.16 C ATOM 308 CD PRO A 19 13.337 -2.382 -5.428 1.00 7.49 C ATOM 0 HA PRO A 19 11.549 -0.298 -3.846 1.00 7.07 H new ATOM 0 HB2 PRO A 19 14.339 0.223 -5.068 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.924 0.135 -3.368 1.00 7.61 H new ATOM 0 HG2 PRO A 19 15.215 -1.931 -4.484 1.00 8.16 H new ATOM 0 HG3 PRO A 19 13.913 -2.266 -3.360 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.892 -2.366 -6.366 1.00 7.49 H new ATOM 0 HD3 PRO A 19 13.086 -3.423 -5.224 1.00 7.49 H new ATOM 316 N SER A 20 11.927 0.901 -6.820 1.00 6.80 N ATOM 317 CA SER A 20 11.396 1.975 -7.702 1.00 6.28 C ATOM 318 C SER A 20 9.904 2.059 -7.853 1.00 8.45 C ATOM 319 O SER A 20 9.410 3.037 -8.468 1.00 7.26 O ATOM 320 CB SER A 20 11.952 1.836 -9.164 1.00 8.57 C ATOM 321 OG SER A 20 13.347 1.655 -9.201 1.00 11.13 O ATOM 0 H SER A 20 12.428 0.157 -7.306 1.00 6.80 H new ATOM 0 HA SER A 20 11.732 2.872 -7.181 1.00 6.28 H new ATOM 0 HB2 SER A 20 11.467 0.991 -9.654 1.00 8.57 H new ATOM 0 HB3 SER A 20 11.690 2.728 -9.734 1.00 8.57 H new ATOM 0 HG SER A 20 13.642 1.572 -10.132 1.00 11.13 H new ATOM 327 N ASP A 21 9.099 1.032 -7.400 1.00 7.50 N ATOM 328 CA ASP A 21 7.708 1.107 -7.485 1.00 7.70 C ATOM 329 C ASP A 21 7.118 2.149 -6.551 1.00 7.08 C ATOM 330 O ASP A 21 7.635 2.377 -5.498 1.00 8.11 O ATOM 331 CB ASP A 21 7.090 -0.291 -7.153 1.00 11.00 C ATOM 332 CG ASP A 21 7.224 -1.336 -8.239 1.00 15.32 C ATOM 333 OD1 ASP A 21 7.172 -1.012 -9.436 1.00 18.03 O ATOM 334 OD2 ASP A 21 7.321 -2.577 -7.913 1.00 14.36 O ATOM 0 H ASP A 21 9.452 0.171 -6.983 1.00 7.50 H new ATOM 0 HA ASP A 21 7.464 1.407 -8.504 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.561 -0.671 -6.247 1.00 11.00 H new ATOM 0 HB3 ASP A 21 6.031 -0.157 -6.930 1.00 11.00 H new ATOM 339 N THR A 22 6.066 2.869 -6.992 1.00 5.37 N ATOM 340 CA THR A 22 5.336 3.944 -6.265 1.00 6.01 C ATOM 341 C THR A 22 4.298 3.375 -5.353 1.00 8.01 C ATOM 342 O THR A 22 3.766 2.266 -5.386 1.00 8.11 O ATOM 343 CB THR A 22 4.768 5.047 -7.133 1.00 8.92 C ATOM 344 OG1 THR A 22 3.876 4.432 -8.020 1.00 10.22 O ATOM 345 CG2 THR A 22 5.844 5.842 -7.939 1.00 9.65 C ATOM 0 H THR A 22 5.675 2.711 -7.921 1.00 5.37 H new ATOM 0 HA THR A 22 6.102 4.439 -5.668 1.00 6.01 H new ATOM 0 HB THR A 22 4.290 5.784 -6.488 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.478 5.109 -8.606 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.356 6.613 -8.535 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.546 6.308 -7.247 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.382 5.161 -8.598 1.00 9.65 H new ATOM 353 N ILE A 23 3.905 4.246 -4.409 1.00 8.32 N ATOM 354 CA ILE A 23 2.726 4.043 -3.621 1.00 9.92 C ATOM 355 C ILE A 23 1.416 3.935 -4.473 1.00 10.01 C ATOM 356 O ILE A 23 0.489 3.204 -4.227 1.00 8.71 O ATOM 357 CB ILE A 23 2.632 4.958 -2.515 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.938 5.111 -1.712 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.358 4.615 -1.681 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.473 3.819 -1.053 1.00 12.30 C ATOM 0 H ILE A 23 4.411 5.104 -4.187 1.00 8.32 H new ATOM 0 HA ILE A 23 2.835 3.057 -3.169 1.00 9.92 H new ATOM 0 HB ILE A 23 2.503 5.970 -2.898 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.708 5.504 -2.376 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.779 5.856 -0.932 1.00 11.38 H new ATOM 0 HG21 ILE A 23 1.278 5.303 -0.840 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.474 4.708 -2.312 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.431 3.593 -1.308 1.00 10.90 H new ATOM 0 HD11 ILE A 23 5.394 4.040 -0.514 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.730 3.431 -0.357 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.673 3.074 -1.823 1.00 12.30 H new ATOM 372 N GLU A 24 1.355 4.688 -5.619 1.00 9.54 N ATOM 373 CA GLU A 24 0.268 4.545 -6.571 1.00 11.81 C ATOM 374 C GLU A 24 0.253 3.153 -7.208 1.00 11.14 C ATOM 375 O GLU A 24 -0.805 2.498 -7.379 1.00 10.62 O ATOM 376 CB GLU A 24 0.359 5.684 -7.613 1.00 19.24 C ATOM 377 CG GLU A 24 -0.709 5.738 -8.667 1.00 27.76 C ATOM 378 CD GLU A 24 -0.367 4.925 -9.968 1.00 32.92 C ATOM 379 OE1 GLU A 24 0.650 5.373 -10.579 1.00 34.80 O ATOM 380 OE2 GLU A 24 -1.162 4.063 -10.462 1.00 36.51 O ATOM 0 H GLU A 24 2.052 5.386 -5.879 1.00 9.54 H new ATOM 0 HA GLU A 24 -0.686 4.634 -6.052 1.00 11.81 H new ATOM 0 HB2 GLU A 24 0.353 6.633 -7.077 1.00 19.24 H new ATOM 0 HB3 GLU A 24 1.324 5.607 -8.114 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -1.639 5.356 -8.247 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -0.885 6.779 -8.938 1.00 27.76 H new ATOM 387 N ASN A 25 1.439 2.659 -7.600 1.00 9.43 N ATOM 388 CA ASN A 25 1.582 1.235 -8.033 1.00 10.96 C ATOM 389 C ASN A 25 1.150 0.167 -7.077 1.00 9.68 C ATOM 390 O ASN A 25 0.574 -0.821 -7.523 1.00 9.33 O ATOM 391 CB ASN A 25 2.946 0.843 -8.444 1.00 16.78 C ATOM 392 CG ASN A 25 3.564 1.629 -9.587 1.00 22.31 C ATOM 393 OD1 ASN A 25 4.750 2.047 -9.594 1.00 25.66 O ATOM 394 ND2 ASN A 25 2.781 1.974 -10.616 1.00 24.70 N ATOM 0 H ASN A 25 2.303 3.201 -7.631 1.00 9.43 H new ATOM 0 HA ASN A 25 0.887 1.269 -8.872 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.601 0.930 -7.577 1.00 16.78 H new ATOM 0 HB3 ASN A 25 2.928 -0.210 -8.725 1.00 16.78 H new ATOM 0 HD21 ASN A 25 3.153 2.555 -11.367 1.00 24.70 H new ATOM 0 HD22 ASN A 25 1.812 1.656 -10.649 1.00 24.70 H new ATOM 401 N VAL A 26 1.444 0.271 -5.760 1.00 6.52 N ATOM 402 CA VAL A 26 0.927 -0.698 -4.801 1.00 5.53 C ATOM 403 C VAL A 26 -0.649 -0.721 -4.778 1.00 4.42 C ATOM 404 O VAL A 26 -1.190 -1.850 -4.814 1.00 3.40 O ATOM 405 CB VAL A 26 1.308 -0.248 -3.372 1.00 3.86 C ATOM 406 CG1 VAL A 26 0.752 -1.254 -2.341 1.00 7.25 C ATOM 407 CG2 VAL A 26 2.860 -0.307 -3.216 1.00 8.12 C ATOM 0 H VAL A 26 2.026 1.005 -5.356 1.00 6.52 H new ATOM 0 HA VAL A 26 1.337 -1.666 -5.090 1.00 5.53 H new ATOM 0 HB VAL A 26 0.912 0.755 -3.212 1.00 3.86 H new ATOM 0 HG11 VAL A 26 1.023 -0.932 -1.336 1.00 7.25 H new ATOM 0 HG12 VAL A 26 -0.334 -1.300 -2.427 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.173 -2.241 -2.532 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.137 0.009 -2.210 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.204 -1.328 -3.383 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.324 0.356 -3.946 1.00 8.12 H new ATOM 417 N LYS A 27 -1.407 0.389 -4.845 1.00 2.64 N ATOM 418 CA LYS A 27 -2.864 0.364 -5.082 1.00 4.14 C ATOM 419 C LYS A 27 -3.286 -0.434 -6.337 1.00 5.58 C ATOM 420 O LYS A 27 -4.289 -1.127 -6.444 1.00 4.11 O ATOM 421 CB LYS A 27 -3.469 1.787 -5.111 1.00 3.97 C ATOM 422 CG LYS A 27 -3.217 2.643 -3.844 1.00 7.45 C ATOM 423 CD LYS A 27 -3.739 4.052 -4.017 1.00 9.02 C ATOM 424 CE LYS A 27 -2.924 5.169 -3.340 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.566 6.524 -3.357 1.00 15.47 N ATOM 0 H LYS A 27 -1.027 1.329 -4.736 1.00 2.64 H new ATOM 0 HA LYS A 27 -3.276 -0.173 -4.227 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -3.065 2.317 -5.973 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.545 1.703 -5.264 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -3.701 2.177 -2.986 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -2.149 2.673 -3.630 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -3.795 4.268 -5.084 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.758 4.089 -3.631 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -2.738 4.885 -2.304 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -1.953 5.238 -3.831 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -2.930 7.215 -2.910 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -3.750 6.809 -4.340 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.463 6.490 -2.833 1.00 15.47 H new ATOM 439 N ALA A 28 -2.450 -0.251 -7.394 1.00 6.61 N ATOM 440 CA ALA A 28 -2.716 -0.874 -8.644 1.00 7.74 C ATOM 441 C ALA A 28 -2.426 -2.431 -8.556 1.00 9.17 C ATOM 442 O ALA A 28 -3.156 -3.242 -9.077 1.00 11.45 O ATOM 443 CB ALA A 28 -1.939 -0.175 -9.791 1.00 7.68 C ATOM 0 H ALA A 28 -1.606 0.322 -7.371 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.774 -0.761 -8.882 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.161 -0.671 -10.736 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.241 0.871 -9.851 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.869 -0.232 -9.593 1.00 7.68 H new ATOM 449 N LYS A 29 -1.441 -2.853 -7.877 1.00 8.96 N ATOM 450 CA LYS A 29 -1.217 -4.285 -7.516 1.00 7.90 C ATOM 451 C LYS A 29 -2.203 -4.877 -6.489 1.00 6.92 C ATOM 452 O LYS A 29 -2.709 -6.007 -6.784 1.00 6.87 O ATOM 453 CB LYS A 29 0.175 -4.488 -6.882 1.00 10.28 C ATOM 454 CG LYS A 29 1.296 -4.109 -7.891 1.00 14.94 C ATOM 455 CD LYS A 29 2.645 -3.984 -7.108 1.00 19.69 C ATOM 456 CE LYS A 29 3.884 -3.804 -8.058 1.00 22.63 C ATOM 457 NZ LYS A 29 4.174 -5.006 -8.886 1.00 24.98 N ATOM 0 H LYS A 29 -0.715 -2.232 -7.520 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.346 -4.792 -8.472 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.264 -3.877 -5.984 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.292 -5.527 -6.573 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.378 -4.868 -8.669 1.00 14.94 H new ATOM 0 HG3 LYS A 29 1.057 -3.168 -8.387 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.588 -3.134 -6.427 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.788 -4.874 -6.495 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.707 -2.953 -8.716 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.762 -3.566 -7.457 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.900 -4.773 -9.594 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.520 -5.773 -8.275 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 3.305 -5.313 -9.369 1.00 24.98 H new ATOM 471 N ILE A 30 -2.497 -4.237 -5.369 1.00 4.57 N ATOM 472 CA ILE A 30 -3.666 -4.670 -4.584 1.00 5.58 C ATOM 473 C ILE A 30 -4.984 -4.716 -5.329 1.00 7.26 C ATOM 474 O ILE A 30 -5.735 -5.702 -5.313 1.00 9.46 O ATOM 475 CB ILE A 30 -3.743 -3.944 -3.280 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.543 -4.249 -2.376 1.00 2.94 C ATOM 477 CG2 ILE A 30 -5.070 -4.266 -2.486 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.342 -3.269 -1.193 1.00 2.00 C ATOM 0 H ILE A 30 -1.975 -3.449 -4.986 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.486 -5.724 -4.370 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.736 -2.886 -3.542 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.656 -5.257 -1.977 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.640 -4.247 -2.986 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -5.075 -3.713 -1.547 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.932 -3.973 -3.085 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -5.119 -5.335 -2.278 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.469 -3.571 -0.615 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.192 -2.260 -1.578 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -3.224 -3.285 -0.553 1.00 2.00 H new ATOM 490 N GLN A 31 -5.307 -3.740 -6.193 1.00 7.06 N ATOM 491 CA GLN A 31 -6.466 -3.932 -7.140 1.00 8.67 C ATOM 492 C GLN A 31 -6.351 -5.233 -8.049 1.00 10.90 C ATOM 493 O GLN A 31 -7.360 -5.889 -8.371 1.00 9.63 O ATOM 494 CB GLN A 31 -6.623 -2.681 -8.040 1.00 9.12 C ATOM 495 CG GLN A 31 -8.016 -2.724 -8.793 1.00 10.76 C ATOM 496 CD GLN A 31 -8.335 -1.396 -9.452 1.00 13.78 C ATOM 497 OE1 GLN A 31 -9.399 -0.817 -9.353 1.00 14.48 O ATOM 498 NE2 GLN A 31 -7.329 -0.958 -10.285 1.00 14.76 N ATOM 0 H GLN A 31 -4.823 -2.846 -6.272 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.347 -4.072 -6.514 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.556 -1.777 -7.435 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.810 -2.640 -8.765 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -7.998 -3.510 -9.548 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.805 -2.979 -8.086 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -6.451 -1.474 -10.339 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -7.463 -0.118 -10.848 1.00 14.76 H new ATOM 507 N ASP A 32 -5.090 -5.608 -8.477 1.00 10.93 N ATOM 508 CA ASP A 32 -4.958 -6.670 -9.396 1.00 14.01 C ATOM 509 C ASP A 32 -4.855 -8.093 -8.764 1.00 14.04 C ATOM 510 O ASP A 32 -5.009 -9.120 -9.431 1.00 13.39 O ATOM 511 CB ASP A 32 -3.673 -6.342 -10.245 1.00 18.01 C ATOM 512 CG ASP A 32 -3.601 -7.231 -11.428 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.560 -7.167 -12.247 1.00 26.29 O ATOM 514 OD2 ASP A 32 -2.639 -8.009 -11.567 1.00 25.17 O ATOM 0 H ASP A 32 -4.216 -5.173 -8.180 1.00 10.93 H new ATOM 0 HA ASP A 32 -5.868 -6.727 -9.993 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.696 -5.300 -10.565 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -2.781 -6.468 -9.631 1.00 18.01 H new ATOM 519 N LYS A 33 -4.644 -8.183 -7.434 1.00 14.22 N ATOM 520 CA LYS A 33 -4.878 -9.333 -6.670 1.00 14.00 C ATOM 521 C LYS A 33 -6.278 -9.472 -6.061 1.00 12.37 C ATOM 522 O LYS A 33 -6.988 -10.458 -6.281 1.00 12.17 O ATOM 523 CB LYS A 33 -3.992 -9.314 -5.427 1.00 18.62 C ATOM 524 CG LYS A 33 -2.510 -9.528 -5.602 1.00 24.00 C ATOM 525 CD LYS A 33 -2.093 -10.970 -5.845 1.00 27.61 C ATOM 526 CE LYS A 33 -0.581 -11.182 -5.986 1.00 27.64 C ATOM 527 NZ LYS A 33 -0.229 -12.658 -5.898 1.00 30.06 N ATOM 0 H LYS A 33 -4.291 -7.401 -6.881 1.00 14.22 H new ATOM 0 HA LYS A 33 -4.699 -10.134 -7.388 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.133 -8.353 -4.933 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.360 -10.080 -4.745 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.167 -8.920 -6.439 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -1.998 -9.163 -4.712 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.457 -11.584 -5.021 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.583 -11.328 -6.750 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.241 -10.779 -6.940 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.058 -10.632 -5.203 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.800 -12.776 -5.996 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -0.534 -13.033 -4.977 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -0.711 -13.176 -6.660 1.00 30.06 H new ATOM 541 N GLU A 34 -6.789 -8.389 -5.469 1.00 10.11 N ATOM 542 CA GLU A 34 -7.979 -8.477 -4.679 1.00 10.07 C ATOM 543 C GLU A 34 -9.104 -7.610 -5.056 1.00 9.32 C ATOM 544 O GLU A 34 -10.134 -7.636 -4.428 1.00 11.61 O ATOM 545 CB GLU A 34 -7.568 -8.111 -3.248 1.00 14.77 C ATOM 546 CG GLU A 34 -6.552 -9.075 -2.529 1.00 18.75 C ATOM 547 CD GLU A 34 -7.150 -10.403 -2.122 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.086 -10.354 -1.283 1.00 25.19 O ATOM 549 OE2 GLU A 34 -6.667 -11.472 -2.567 1.00 21.95 O ATOM 0 H GLU A 34 -6.386 -7.454 -5.532 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.359 -9.489 -4.821 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.133 -7.112 -3.265 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.471 -8.055 -2.640 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -5.707 -9.257 -3.193 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.160 -8.577 -1.642 1.00 18.75 H new ATOM 556 N GLY A 35 -8.964 -6.793 -6.089 1.00 7.22 N ATOM 557 CA GLY A 35 -10.121 -6.084 -6.780 1.00 6.29 C ATOM 558 C GLY A 35 -10.491 -4.817 -5.964 1.00 6.93 C ATOM 559 O GLY A 35 -11.523 -4.184 -6.260 1.00 7.41 O ATOM 0 H GLY A 35 -8.056 -6.578 -6.501 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -9.842 -5.809 -7.797 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -10.981 -6.749 -6.854 1.00 6.29 H new ATOM 563 N ILE A 36 -9.699 -4.307 -5.041 1.00 5.86 N ATOM 564 CA ILE A 36 -9.980 -3.114 -4.254 1.00 6.07 C ATOM 565 C ILE A 36 -9.632 -1.802 -4.993 1.00 6.36 C ATOM 566 O ILE A 36 -8.443 -1.571 -5.281 1.00 6.18 O ATOM 567 CB ILE A 36 -9.343 -3.135 -2.847 1.00 7.47 C ATOM 568 CG1 ILE A 36 -9.736 -4.413 -2.075 1.00 8.52 C ATOM 569 CG2 ILE A 36 -9.780 -1.895 -2.085 1.00 7.36 C ATOM 570 CD1 ILE A 36 -8.773 -4.696 -0.961 1.00 9.49 C ATOM 0 H ILE A 36 -8.801 -4.729 -4.806 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.061 -3.135 -4.114 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.258 -3.137 -2.950 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -10.741 -4.300 -1.669 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -9.762 -5.260 -2.760 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.334 -1.903 -1.090 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -9.454 -1.004 -2.622 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -10.866 -1.887 -1.995 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.078 -5.602 -0.438 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -7.772 -4.833 -1.371 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -8.767 -3.858 -0.263 1.00 9.49 H new ATOM 582 N PRO A 37 -10.640 -0.940 -5.334 1.00 8.65 N ATOM 583 CA PRO A 37 -10.489 0.372 -6.029 1.00 9.18 C ATOM 584 C PRO A 37 -9.459 1.322 -5.475 1.00 9.85 C ATOM 585 O PRO A 37 -9.439 1.394 -4.251 1.00 8.51 O ATOM 586 CB PRO A 37 -11.841 0.987 -6.054 1.00 11.42 C ATOM 587 CG PRO A 37 -12.757 -0.259 -5.896 1.00 9.27 C ATOM 588 CD PRO A 37 -12.023 -1.053 -4.881 1.00 8.33 C ATOM 0 HA PRO A 37 -10.090 0.171 -7.023 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.980 1.703 -5.244 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -12.031 1.519 -6.986 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.758 0.010 -5.558 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.873 -0.802 -6.834 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.156 -0.650 -3.877 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.359 -2.090 -4.856 1.00 8.33 H new ATOM 596 N PRO A 38 -8.607 2.043 -6.193 1.00 8.71 N ATOM 597 CA PRO A 38 -7.548 2.876 -5.589 1.00 9.08 C ATOM 598 C PRO A 38 -8.069 3.994 -4.611 1.00 9.28 C ATOM 599 O PRO A 38 -7.353 4.295 -3.667 1.00 6.50 O ATOM 600 CB PRO A 38 -6.896 3.590 -6.822 1.00 10.31 C ATOM 601 CG PRO A 38 -7.167 2.590 -7.988 1.00 10.81 C ATOM 602 CD PRO A 38 -8.400 1.768 -7.603 1.00 12.00 C ATOM 0 HA PRO A 38 -6.889 2.248 -4.990 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -7.349 4.563 -7.011 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -5.829 3.758 -6.674 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -7.338 3.125 -8.922 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -6.306 1.941 -8.146 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -9.269 2.059 -8.194 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -8.236 0.705 -7.778 1.00 12.00 H new ATOM 610 N ASP A 39 -9.296 4.548 -4.768 1.00 11.20 N ATOM 611 CA ASP A 39 -9.850 5.460 -3.795 1.00 14.96 C ATOM 612 C ASP A 39 -10.610 4.699 -2.639 1.00 13.99 C ATOM 613 O ASP A 39 -11.152 5.349 -1.718 1.00 13.75 O ATOM 614 CB ASP A 39 -10.891 6.351 -4.447 1.00 24.16 C ATOM 615 CG ASP A 39 -10.357 7.201 -5.615 1.00 31.06 C ATOM 616 OD1 ASP A 39 -9.696 8.289 -5.450 1.00 35.55 O ATOM 617 OD2 ASP A 39 -10.630 6.733 -6.737 1.00 34.22 O ATOM 0 H ASP A 39 -9.904 4.365 -5.566 1.00 11.20 H new ATOM 0 HA ASP A 39 -9.008 6.026 -3.396 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -11.709 5.728 -4.810 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -11.308 7.016 -3.691 1.00 24.16 H new ATOM 622 N GLN A 40 -10.551 3.355 -2.626 1.00 11.60 N ATOM 623 CA GLN A 40 -11.030 2.574 -1.490 1.00 10.76 C ATOM 624 C GLN A 40 -9.899 1.872 -0.790 1.00 8.01 C ATOM 625 O GLN A 40 -10.152 1.062 0.114 1.00 8.96 O ATOM 626 CB GLN A 40 -12.078 1.606 -1.971 1.00 11.14 C ATOM 627 CG GLN A 40 -13.336 2.419 -2.510 1.00 14.85 C ATOM 628 CD GLN A 40 -14.423 1.438 -2.937 1.00 16.11 C ATOM 629 OE1 GLN A 40 -14.701 0.438 -2.259 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.988 1.636 -4.171 1.00 18.16 N ATOM 0 H GLN A 40 -10.176 2.796 -3.392 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.477 3.243 -0.754 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.672 0.976 -2.762 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -12.379 0.944 -1.159 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.714 3.084 -1.733 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -13.045 3.046 -3.352 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.748 2.465 -4.715 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.649 0.955 -4.545 1.00 18.16 H new ATOM 639 N GLN A 41 -8.661 2.305 -1.090 1.00 6.52 N ATOM 640 CA GLN A 41 -7.476 1.981 -0.319 1.00 3.87 C ATOM 641 C GLN A 41 -6.915 3.174 0.376 1.00 4.79 C ATOM 642 O GLN A 41 -6.570 4.171 -0.290 1.00 6.34 O ATOM 643 CB GLN A 41 -6.374 1.490 -1.225 1.00 4.20 C ATOM 644 CG GLN A 41 -6.860 0.263 -2.098 1.00 3.20 C ATOM 645 CD GLN A 41 -5.754 -0.294 -2.938 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.671 -0.465 -2.369 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.003 -0.824 -4.169 1.00 7.13 N ATOM 0 H GLN A 41 -8.467 2.901 -1.894 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.790 1.225 0.401 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -6.048 2.299 -1.879 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.511 1.196 -0.627 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.248 -0.518 -1.444 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.682 0.577 -2.741 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -6.906 -0.669 -4.618 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.287 -1.376 -4.641 1.00 7.13 H new ATOM 656 N ARG A 42 -6.731 3.108 1.717 1.00 5.73 N ATOM 657 CA ARG A 42 -5.879 4.113 2.433 1.00 6.97 C ATOM 658 C ARG A 42 -4.591 3.469 2.975 1.00 7.15 C ATOM 659 O ARG A 42 -4.622 2.636 3.842 1.00 7.33 O ATOM 660 CB ARG A 42 -6.599 4.716 3.606 1.00 13.23 C ATOM 661 CG ARG A 42 -5.940 5.944 4.256 1.00 21.27 C ATOM 662 CD ARG A 42 -6.591 6.501 5.458 1.00 26.14 C ATOM 663 NE ARG A 42 -7.912 7.120 4.996 1.00 32.26 N ATOM 664 CZ ARG A 42 -9.119 6.914 5.498 1.00 34.32 C ATOM 665 NH1 ARG A 42 -9.389 6.122 6.529 1.00 35.30 N ATOM 666 NH2 ARG A 42 -10.125 7.606 4.969 1.00 36.39 N ATOM 0 H ARG A 42 -7.144 2.395 2.318 1.00 5.73 H new ATOM 0 HA ARG A 42 -5.643 4.883 1.699 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -7.602 4.997 3.284 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -6.714 3.946 4.369 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -4.916 5.679 4.519 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -5.883 6.733 3.506 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -6.767 5.721 6.199 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -5.956 7.251 5.929 1.00 26.14 H new ATOM 0 HE ARG A 42 -7.856 7.767 4.209 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -8.635 5.617 6.996 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -10.350 6.018 6.854 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -9.948 8.262 4.209 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -11.073 7.480 5.324 1.00 36.39 H new ATOM 680 N LEU A 43 -3.365 3.698 2.357 1.00 4.65 N ATOM 681 CA LEU A 43 -2.186 2.968 2.723 1.00 3.51 C ATOM 682 C LEU A 43 -1.435 3.543 3.924 1.00 5.56 C ATOM 683 O LEU A 43 -1.207 4.733 3.959 1.00 4.19 O ATOM 684 CB LEU A 43 -1.214 2.827 1.489 1.00 3.74 C ATOM 685 CG LEU A 43 -1.854 1.829 0.447 1.00 6.32 C ATOM 686 CD1 LEU A 43 -1.144 1.977 -0.891 1.00 9.55 C ATOM 687 CD2 LEU A 43 -1.837 0.381 0.953 1.00 6.41 C ATOM 0 H LEU A 43 -3.221 4.385 1.617 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.539 1.985 3.034 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -1.048 3.800 1.026 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.241 2.459 1.815 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.905 2.084 0.315 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -1.583 1.289 -1.614 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -1.254 3.000 -1.250 1.00 9.55 H new ATOM 0 HD13 LEU A 43 -0.085 1.748 -0.769 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -2.287 -0.271 0.205 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -0.808 0.071 1.133 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.404 0.313 1.881 1.00 6.41 H new ATOM 699 N ILE A 44 -1.025 2.747 4.873 1.00 4.58 N ATOM 700 CA ILE A 44 -0.302 3.117 6.110 1.00 5.55 C ATOM 701 C ILE A 44 1.154 2.537 6.126 1.00 5.46 C ATOM 702 O ILE A 44 1.384 1.358 5.859 1.00 6.04 O ATOM 703 CB ILE A 44 -1.090 2.820 7.420 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.411 3.538 7.378 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.254 3.102 8.719 1.00 7.39 C ATOM 706 CD1 ILE A 44 -2.430 5.081 7.585 1.00 13.90 C ATOM 0 H ILE A 44 -1.188 1.742 4.820 1.00 4.58 H new ATOM 0 HA ILE A 44 -0.214 4.203 6.089 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.292 1.750 7.473 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -2.871 3.328 6.412 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -3.053 3.094 8.139 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -0.859 2.876 9.597 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.638 2.475 8.721 1.00 7.39 H new ATOM 0 HG23 ILE A 44 0.040 4.151 8.742 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -3.456 5.443 7.526 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -2.016 5.322 8.564 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -1.831 5.559 6.810 1.00 13.90 H new ATOM 718 N PHE A 45 2.164 3.348 6.412 1.00 6.75 N ATOM 719 CA PHE A 45 3.498 2.857 6.694 1.00 4.70 C ATOM 720 C PHE A 45 4.160 3.841 7.644 1.00 6.34 C ATOM 721 O PHE A 45 3.919 5.038 7.609 1.00 5.45 O ATOM 722 CB PHE A 45 4.299 2.587 5.360 1.00 5.51 C ATOM 723 CG PHE A 45 5.620 1.914 5.626 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.706 0.619 6.001 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.772 2.726 5.649 1.00 5.87 C ATOM 726 CE1 PHE A 45 6.897 -0.021 6.322 1.00 6.68 C ATOM 727 CE2 PHE A 45 7.988 2.121 6.019 1.00 6.64 C ATOM 728 CZ PHE A 45 8.034 0.751 6.407 1.00 6.84 C ATOM 0 H PHE A 45 2.077 4.363 6.454 1.00 6.75 H new ATOM 0 HA PHE A 45 3.471 1.885 7.187 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.700 1.963 4.697 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.470 3.530 4.842 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.792 0.046 6.055 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.723 3.774 5.392 1.00 5.87 H new ATOM 0 HE1 PHE A 45 6.930 -1.086 6.499 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.898 2.703 6.009 1.00 6.64 H new ATOM 0 HZ PHE A 45 8.957 0.320 6.766 1.00 6.84 H new ATOM 738 N ALA A 46 4.905 3.325 8.580 1.00 6.53 N ATOM 739 CA ALA A 46 5.881 3.985 9.493 1.00 7.15 C ATOM 740 C ALA A 46 5.034 4.866 10.378 1.00 9.00 C ATOM 741 O ALA A 46 5.333 6.022 10.672 1.00 11.15 O ATOM 742 CB ALA A 46 6.905 4.826 8.685 1.00 8.99 C ATOM 0 H ALA A 46 4.861 2.323 8.767 1.00 6.53 H new ATOM 0 HA ALA A 46 6.466 3.267 10.068 1.00 7.15 H new ATOM 0 HB1 ALA A 46 7.608 5.299 9.370 1.00 8.99 H new ATOM 0 HB2 ALA A 46 7.448 4.176 7.999 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.379 5.594 8.118 1.00 8.99 H new ATOM 748 N GLY A 47 3.906 4.321 10.797 1.00 9.35 N ATOM 749 CA GLY A 47 2.811 4.805 11.679 1.00 11.68 C ATOM 750 C GLY A 47 1.831 5.745 11.102 1.00 11.14 C ATOM 751 O GLY A 47 0.870 6.174 11.735 1.00 13.93 O ATOM 0 H GLY A 47 3.686 3.375 10.485 1.00 9.35 H new ATOM 0 HA2 GLY A 47 2.266 3.935 12.045 1.00 11.68 H new ATOM 0 HA3 GLY A 47 3.266 5.285 12.546 1.00 11.68 H new ATOM 755 N LYS A 48 2.014 6.159 9.844 1.00 10.47 N ATOM 756 CA LYS A 48 1.115 7.066 9.204 1.00 8.82 C ATOM 757 C LYS A 48 0.934 6.895 7.679 1.00 7.68 C ATOM 758 O LYS A 48 1.384 5.884 7.087 1.00 6.47 O ATOM 759 CB LYS A 48 1.570 8.509 9.550 1.00 9.74 C ATOM 760 CG LYS A 48 2.998 8.808 9.115 1.00 14.14 C ATOM 761 CD LYS A 48 3.388 10.185 9.643 1.00 16.32 C ATOM 762 CE LYS A 48 4.739 10.605 9.053 1.00 20.04 C ATOM 763 NZ LYS A 48 5.055 11.976 9.525 1.00 23.92 N ATOM 0 H LYS A 48 2.795 5.863 9.259 1.00 10.47 H new ATOM 0 HA LYS A 48 0.123 6.839 9.593 1.00 8.82 H new ATOM 0 HB2 LYS A 48 0.895 9.220 9.073 1.00 9.74 H new ATOM 0 HB3 LYS A 48 1.485 8.662 10.626 1.00 9.74 H new ATOM 0 HG2 LYS A 48 3.678 8.048 9.500 1.00 14.14 H new ATOM 0 HG3 LYS A 48 3.076 8.783 8.028 1.00 14.14 H new ATOM 0 HD2 LYS A 48 2.623 10.915 9.379 1.00 16.32 H new ATOM 0 HD3 LYS A 48 3.447 10.164 10.731 1.00 16.32 H new ATOM 0 HE2 LYS A 48 5.519 9.909 9.361 1.00 20.04 H new ATOM 0 HE3 LYS A 48 4.701 10.579 7.964 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 5.970 12.276 9.133 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 4.312 12.632 9.210 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 5.105 11.983 10.564 1.00 23.92 H new ATOM 777 N GLN A 49 0.080 7.786 7.084 1.00 8.89 N ATOM 778 CA GLN A 49 -0.148 7.894 5.689 1.00 7.18 C ATOM 779 C GLN A 49 1.018 8.042 4.763 1.00 8.23 C ATOM 780 O GLN A 49 2.162 8.331 5.143 1.00 9.70 O ATOM 781 CB GLN A 49 -1.300 8.963 5.396 1.00 11.67 C ATOM 782 CG GLN A 49 -2.615 8.638 6.063 1.00 15.82 C ATOM 783 CD GLN A 49 -3.649 9.724 5.765 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.305 9.620 4.743 1.00 23.23 O ATOM 785 NE2 GLN A 49 -3.725 10.838 6.527 1.00 20.67 N ATOM 0 H GLN A 49 -0.468 8.455 7.625 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.468 6.886 5.424 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -0.966 9.945 5.731 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.456 9.030 4.319 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -2.980 7.673 5.710 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.471 8.550 7.140 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -3.170 10.911 7.380 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -4.337 11.605 6.249 1.00 20.67 H new ATOM 794 N LEU A 50 0.786 7.815 3.435 1.00 6.51 N ATOM 795 CA LEU A 50 1.793 7.821 2.436 1.00 7.41 C ATOM 796 C LEU A 50 1.465 8.709 1.236 1.00 8.27 C ATOM 797 O LEU A 50 0.305 8.979 0.903 1.00 8.34 O ATOM 798 CB LEU A 50 2.103 6.437 1.945 1.00 7.13 C ATOM 799 CG LEU A 50 2.654 5.455 3.078 1.00 7.53 C ATOM 800 CD1 LEU A 50 2.760 4.048 2.464 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.987 6.007 3.543 1.00 9.11 C ATOM 0 H LEU A 50 -0.145 7.622 3.065 1.00 6.51 H new ATOM 0 HA LEU A 50 2.667 8.242 2.933 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.201 6.005 1.512 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.841 6.503 1.145 1.00 7.13 H new ATOM 0 HG LEU A 50 2.000 5.385 3.947 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.134 3.351 3.214 1.00 8.14 H new ATOM 0 HD12 LEU A 50 1.776 3.723 2.126 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.445 4.072 1.616 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.397 5.362 4.320 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.678 6.046 2.701 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.845 7.011 3.943 1.00 9.11 H new ATOM 813 N GLU A 51 2.541 9.129 0.487 1.00 9.43 N ATOM 814 CA GLU A 51 2.526 10.062 -0.638 1.00 11.90 C ATOM 815 C GLU A 51 2.561 9.264 -2.010 1.00 11.49 C ATOM 816 O GLU A 51 3.489 8.525 -2.235 1.00 9.88 O ATOM 817 CB GLU A 51 3.434 11.321 -0.503 1.00 16.56 C ATOM 818 CG GLU A 51 3.256 12.370 -1.587 1.00 26.06 C ATOM 819 CD GLU A 51 4.224 13.550 -1.480 1.00 29.86 C ATOM 820 OE1 GLU A 51 4.032 14.419 -0.591 1.00 32.13 O ATOM 821 OE2 GLU A 51 5.144 13.677 -2.278 1.00 33.44 O ATOM 0 H GLU A 51 3.483 8.791 0.685 1.00 9.43 H new ATOM 0 HA GLU A 51 1.568 10.581 -0.626 1.00 11.90 H new ATOM 0 HB2 GLU A 51 3.241 11.786 0.464 1.00 16.56 H new ATOM 0 HB3 GLU A 51 4.475 10.999 -0.500 1.00 16.56 H new ATOM 0 HG2 GLU A 51 3.384 11.896 -2.560 1.00 26.06 H new ATOM 0 HG3 GLU A 51 2.234 12.748 -1.548 1.00 26.06 H new ATOM 828 N ASP A 52 1.519 9.497 -2.805 1.00 12.71 N ATOM 829 CA ASP A 52 1.197 8.682 -3.988 1.00 16.56 C ATOM 830 C ASP A 52 2.276 8.477 -5.023 1.00 15.83 C ATOM 831 O ASP A 52 2.546 7.382 -5.435 1.00 17.21 O ATOM 832 CB ASP A 52 -0.085 9.134 -4.670 1.00 21.05 C ATOM 833 CG ASP A 52 -1.173 9.352 -3.625 1.00 25.12 C ATOM 834 OD1 ASP A 52 -1.664 8.384 -2.963 1.00 28.37 O ATOM 835 OD2 ASP A 52 -1.645 10.569 -3.528 1.00 25.82 O ATOM 0 H ASP A 52 0.864 10.263 -2.650 1.00 12.71 H new ATOM 0 HA ASP A 52 1.072 7.699 -3.533 1.00 16.56 H new ATOM 0 HB2 ASP A 52 0.092 10.056 -5.223 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -0.407 8.385 -5.394 1.00 21.05 H new ATOM 840 N GLY A 53 3.046 9.561 -5.392 1.00 15.00 N ATOM 841 CA GLY A 53 4.041 9.551 -6.413 1.00 11.77 C ATOM 842 C GLY A 53 5.456 9.306 -6.004 1.00 11.10 C ATOM 843 O GLY A 53 6.410 9.263 -6.768 1.00 11.25 O ATOM 0 H GLY A 53 2.951 10.472 -4.943 1.00 15.00 H new ATOM 0 HA2 GLY A 53 3.766 8.788 -7.141 1.00 11.77 H new ATOM 0 HA3 GLY A 53 4.003 10.511 -6.928 1.00 11.77 H new ATOM 847 N ARG A 54 5.552 9.078 -4.650 1.00 8.53 N ATOM 848 CA ARG A 54 6.803 8.664 -4.029 1.00 9.05 C ATOM 849 C ARG A 54 7.014 7.138 -4.019 1.00 8.96 C ATOM 850 O ARG A 54 6.115 6.354 -4.218 1.00 11.60 O ATOM 851 CB ARG A 54 6.885 9.222 -2.589 1.00 7.97 C ATOM 852 CG ARG A 54 6.971 10.725 -2.486 1.00 9.62 C ATOM 853 CD ARG A 54 8.161 11.388 -3.136 1.00 12.20 C ATOM 854 NE ARG A 54 8.111 12.796 -2.565 1.00 18.23 N ATOM 855 CZ ARG A 54 9.025 13.713 -2.889 1.00 22.08 C ATOM 856 NH1 ARG A 54 10.150 13.439 -3.524 1.00 25.50 N ATOM 857 NH2 ARG A 54 8.864 15.023 -2.513 1.00 23.38 N ATOM 0 H ARG A 54 4.773 9.180 -3.999 1.00 8.53 H new ATOM 0 HA ARG A 54 7.604 9.078 -4.641 1.00 9.05 H new ATOM 0 HB2 ARG A 54 6.008 8.886 -2.036 1.00 7.97 H new ATOM 0 HB3 ARG A 54 7.757 8.790 -2.098 1.00 7.97 H new ATOM 0 HG2 ARG A 54 6.067 11.147 -2.924 1.00 9.62 H new ATOM 0 HG3 ARG A 54 6.969 10.993 -1.429 1.00 9.62 H new ATOM 0 HD2 ARG A 54 9.093 10.882 -2.885 1.00 12.20 H new ATOM 0 HD3 ARG A 54 8.081 11.389 -4.223 1.00 12.20 H new ATOM 0 HE ARG A 54 7.362 13.046 -1.919 1.00 18.23 H new ATOM 0 HH11 ARG A 54 10.361 12.479 -3.796 1.00 25.50 H new ATOM 0 HH12 ARG A 54 10.808 14.187 -3.742 1.00 25.50 H new ATOM 0 HH21 ARG A 54 8.040 15.303 -1.981 1.00 23.38 H new ATOM 0 HH22 ARG A 54 9.568 15.716 -2.765 1.00 23.38 H new ATOM 871 N THR A 55 8.265 6.733 -3.957 1.00 9.05 N ATOM 872 CA THR A 55 8.670 5.333 -4.149 1.00 9.03 C ATOM 873 C THR A 55 8.854 4.591 -2.860 1.00 8.15 C ATOM 874 O THR A 55 8.918 5.220 -1.805 1.00 5.91 O ATOM 875 CB THR A 55 9.883 5.121 -5.038 1.00 11.15 C ATOM 876 OG1 THR A 55 11.036 5.589 -4.391 1.00 11.95 O ATOM 877 CG2 THR A 55 9.635 5.871 -6.319 1.00 11.71 C ATOM 0 H THR A 55 9.046 7.363 -3.771 1.00 9.05 H new ATOM 0 HA THR A 55 7.818 4.914 -4.684 1.00 9.03 H new ATOM 0 HB THR A 55 10.037 4.063 -5.251 1.00 11.15 H new ATOM 0 HG1 THR A 55 11.683 5.899 -5.059 1.00 11.95 H new ATOM 0 HG21 THR A 55 10.487 5.743 -6.986 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.736 5.484 -6.799 1.00 11.71 H new ATOM 0 HG23 THR A 55 9.502 6.930 -6.100 1.00 11.71 H new ATOM 885 N LEU A 56 8.996 3.215 -2.897 1.00 6.91 N ATOM 886 CA LEU A 56 9.244 2.428 -1.761 1.00 8.29 C ATOM 887 C LEU A 56 10.647 2.685 -1.192 1.00 8.05 C ATOM 888 O LEU A 56 10.831 2.667 0.013 1.00 10.17 O ATOM 889 CB LEU A 56 9.108 0.961 -2.097 1.00 6.60 C ATOM 890 CG LEU A 56 7.734 0.537 -2.532 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.665 -0.846 -3.172 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.611 0.534 -1.400 1.00 8.64 C ATOM 0 H LEU A 56 8.930 2.674 -3.759 1.00 6.91 H new ATOM 0 HA LEU A 56 8.507 2.705 -1.008 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.816 0.718 -2.890 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.394 0.375 -1.223 1.00 6.60 H new ATOM 0 HG LEU A 56 7.527 1.322 -3.259 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.635 -1.066 -3.453 1.00 9.85 H new ATOM 0 HD12 LEU A 56 8.296 -0.868 -4.060 1.00 9.85 H new ATOM 0 HD13 LEU A 56 8.014 -1.594 -2.460 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.662 0.212 -1.829 1.00 8.64 H new ATOM 0 HD22 LEU A 56 6.900 -0.151 -0.603 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.502 1.539 -0.993 1.00 8.64 H new ATOM 904 N SER A 57 11.641 2.989 -2.049 1.00 8.92 N ATOM 905 CA SER A 57 12.964 3.396 -1.769 1.00 9.00 C ATOM 906 C SER A 57 13.029 4.669 -0.879 1.00 9.44 C ATOM 907 O SER A 57 13.753 4.784 0.108 1.00 10.91 O ATOM 908 CB SER A 57 13.781 3.575 -3.070 1.00 10.32 C ATOM 909 OG SER A 57 13.554 4.837 -3.687 1.00 13.59 O ATOM 0 H SER A 57 11.482 2.938 -3.055 1.00 8.92 H new ATOM 0 HA SER A 57 13.419 2.593 -1.189 1.00 9.00 H new ATOM 0 HB2 SER A 57 14.842 3.469 -2.846 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.522 2.780 -3.770 1.00 10.32 H new ATOM 0 HG SER A 57 12.591 5.013 -3.728 1.00 13.59 H new ATOM 915 N ASP A 58 12.171 5.694 -1.157 1.00 9.11 N ATOM 916 CA ASP A 58 12.042 6.962 -0.423 1.00 7.91 C ATOM 917 C ASP A 58 11.708 6.778 0.998 1.00 9.12 C ATOM 918 O ASP A 58 12.215 7.366 1.892 1.00 8.61 O ATOM 919 CB ASP A 58 11.002 7.915 -1.141 1.00 8.41 C ATOM 920 CG ASP A 58 11.347 8.222 -2.565 1.00 11.50 C ATOM 921 OD1 ASP A 58 12.516 8.330 -2.937 1.00 10.05 O ATOM 922 OD2 ASP A 58 10.414 8.387 -3.379 1.00 11.70 O ATOM 0 H ASP A 58 11.523 5.642 -1.943 1.00 9.11 H new ATOM 0 HA ASP A 58 13.023 7.436 -0.439 1.00 7.91 H new ATOM 0 HB2 ASP A 58 10.016 7.452 -1.108 1.00 8.41 H new ATOM 0 HB3 ASP A 58 10.935 8.849 -0.584 1.00 8.41 H new ATOM 927 N TYR A 59 10.793 5.776 1.297 1.00 7.97 N ATOM 928 CA TYR A 59 10.441 5.473 2.665 1.00 8.45 C ATOM 929 C TYR A 59 11.302 4.392 3.275 1.00 10.98 C ATOM 930 O TYR A 59 11.041 3.943 4.391 1.00 12.95 O ATOM 931 CB TYR A 59 8.924 4.952 2.617 1.00 7.94 C ATOM 932 CG TYR A 59 8.098 6.133 2.181 1.00 6.91 C ATOM 933 CD1 TYR A 59 7.901 7.321 2.939 1.00 4.59 C ATOM 934 CD2 TYR A 59 7.412 6.055 0.934 1.00 6.98 C ATOM 935 CE1 TYR A 59 7.050 8.348 2.516 1.00 5.39 C ATOM 936 CE2 TYR A 59 6.490 7.016 0.602 1.00 6.52 C ATOM 937 CZ TYR A 59 6.361 8.192 1.326 1.00 6.76 C ATOM 938 OH TYR A 59 5.582 9.256 0.918 1.00 7.63 O ATOM 0 H TYR A 59 10.321 5.202 0.598 1.00 7.97 H new ATOM 0 HA TYR A 59 10.582 6.363 3.279 1.00 8.45 H new ATOM 0 HB2 TYR A 59 8.818 4.122 1.919 1.00 7.94 H new ATOM 0 HB3 TYR A 59 8.604 4.590 3.594 1.00 7.94 H new ATOM 0 HD1 TYR A 59 8.428 7.434 3.875 1.00 4.59 H new ATOM 0 HD2 TYR A 59 7.617 5.242 0.253 1.00 6.98 H new ATOM 0 HE1 TYR A 59 6.933 9.245 3.107 1.00 5.39 H new ATOM 0 HE2 TYR A 59 5.845 6.851 -0.249 1.00 6.52 H new ATOM 0 HH TYR A 59 6.117 9.858 0.360 1.00 7.63 H new ATOM 948 N ASN A 60 12.356 4.005 2.559 1.00 12.38 N ATOM 949 CA ASN A 60 13.340 2.978 3.014 1.00 13.94 C ATOM 950 C ASN A 60 12.768 1.619 3.241 1.00 14.16 C ATOM 951 O ASN A 60 13.205 0.834 4.074 1.00 14.26 O ATOM 952 CB ASN A 60 14.122 3.486 4.309 1.00 19.23 C ATOM 953 CG ASN A 60 14.988 4.775 3.895 1.00 22.65 C ATOM 954 OD1 ASN A 60 15.925 4.652 3.066 1.00 25.45 O ATOM 955 ND2 ASN A 60 14.550 5.976 4.324 1.00 24.09 N ATOM 0 H ASN A 60 12.568 4.388 1.638 1.00 12.38 H new ATOM 0 HA ASN A 60 14.036 2.858 2.184 1.00 13.94 H new ATOM 0 HB2 ASN A 60 13.420 3.738 5.103 1.00 19.23 H new ATOM 0 HB3 ASN A 60 14.771 2.700 4.695 1.00 19.23 H new ATOM 0 HD21 ASN A 60 14.982 6.831 3.974 1.00 24.09 H new ATOM 0 HD22 ASN A 60 13.786 6.029 4.998 1.00 24.09 H new ATOM 962 N ILE A 61 11.781 1.255 2.457 1.00 11.08 N ATOM 963 CA ILE A 61 11.180 -0.085 2.505 1.00 11.78 C ATOM 964 C ILE A 61 12.145 -1.155 2.089 1.00 13.74 C ATOM 965 O ILE A 61 12.909 -0.953 1.162 1.00 14.60 O ATOM 966 CB ILE A 61 9.763 -0.150 1.802 1.00 11.80 C ATOM 967 CG1 ILE A 61 8.806 0.798 2.501 1.00 11.56 C ATOM 968 CG2 ILE A 61 9.184 -1.569 1.661 1.00 13.29 C ATOM 969 CD1 ILE A 61 7.506 1.064 1.814 1.00 11.42 C ATOM 0 H ILE A 61 11.361 1.871 1.761 1.00 11.08 H new ATOM 0 HA ILE A 61 10.962 -0.303 3.550 1.00 11.78 H new ATOM 0 HB ILE A 61 9.905 0.175 0.771 1.00 11.80 H new ATOM 0 HG12 ILE A 61 8.592 0.397 3.492 1.00 11.56 H new ATOM 0 HG13 ILE A 61 9.316 1.751 2.646 1.00 11.56 H new ATOM 0 HG21 ILE A 61 8.213 -1.518 1.169 1.00 13.29 H new ATOM 0 HG22 ILE A 61 9.861 -2.181 1.065 1.00 13.29 H new ATOM 0 HG23 ILE A 61 9.068 -2.014 2.649 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.913 1.755 2.413 1.00 11.42 H new ATOM 0 HD12 ILE A 61 7.695 1.503 0.834 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.960 0.128 1.693 1.00 11.42 H new ATOM 981 N GLN A 62 12.082 -2.356 2.740 1.00 13.97 N ATOM 982 CA GLN A 62 12.996 -3.418 2.562 1.00 15.52 C ATOM 983 C GLN A 62 12.246 -4.730 2.374 1.00 13.94 C ATOM 984 O GLN A 62 11.021 -4.803 2.628 1.00 12.15 O ATOM 985 CB GLN A 62 14.061 -3.546 3.704 1.00 19.53 C ATOM 986 CG GLN A 62 14.984 -2.290 3.947 1.00 26.38 C ATOM 987 CD GLN A 62 15.881 -1.930 2.750 1.00 30.61 C ATOM 988 OE1 GLN A 62 16.638 -2.772 2.261 1.00 33.23 O ATOM 989 NE2 GLN A 62 15.840 -0.649 2.319 1.00 32.71 N ATOM 0 H GLN A 62 11.350 -2.572 3.417 1.00 13.97 H new ATOM 0 HA GLN A 62 13.562 -3.182 1.661 1.00 15.52 H new ATOM 0 HB2 GLN A 62 13.539 -3.771 4.634 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.699 -4.401 3.481 1.00 19.53 H new ATOM 0 HG2 GLN A 62 14.356 -1.432 4.188 1.00 26.38 H new ATOM 0 HG3 GLN A 62 15.614 -2.478 4.816 1.00 26.38 H new ATOM 0 HE21 GLN A 62 15.198 0.015 2.752 1.00 32.71 H new ATOM 0 HE22 GLN A 62 16.451 -0.346 1.560 1.00 32.71 H new ATOM 998 N LYS A 63 12.930 -5.808 1.871 1.00 11.73 N ATOM 999 CA LYS A 63 12.187 -7.050 1.683 1.00 11.97 C ATOM 1000 C LYS A 63 11.485 -7.551 2.959 1.00 10.41 C ATOM 1001 O LYS A 63 12.095 -7.593 4.024 1.00 9.59 O ATOM 1002 CB LYS A 63 13.011 -8.228 1.144 1.00 13.73 C ATOM 1003 CG LYS A 63 14.406 -8.538 1.802 1.00 16.98 C ATOM 1004 CD LYS A 63 15.224 -9.594 1.083 1.00 20.19 C ATOM 1005 CE LYS A 63 14.710 -11.089 1.203 1.00 23.42 C ATOM 1006 NZ LYS A 63 15.533 -12.061 0.430 1.00 25.97 N ATOM 0 H LYS A 63 13.917 -5.826 1.613 1.00 11.73 H new ATOM 0 HA LYS A 63 11.456 -6.751 0.932 1.00 11.97 H new ATOM 0 HB2 LYS A 63 12.399 -9.126 1.229 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.178 -8.055 0.081 1.00 13.73 H new ATOM 0 HG2 LYS A 63 14.985 -7.616 1.845 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.244 -8.861 2.830 1.00 16.98 H new ATOM 0 HD2 LYS A 63 15.267 -9.332 0.026 1.00 20.19 H new ATOM 0 HD3 LYS A 63 16.245 -9.552 1.463 1.00 20.19 H new ATOM 0 HE2 LYS A 63 14.707 -11.381 2.253 1.00 23.42 H new ATOM 0 HE3 LYS A 63 13.678 -11.140 0.855 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 15.144 -13.018 0.551 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 15.517 -11.805 -0.578 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 16.513 -12.039 0.777 1.00 25.97 H new ATOM 1020 N GLU A 64 10.290 -8.137 2.851 1.00 10.04 N ATOM 1021 CA GLU A 64 9.517 -8.772 3.897 1.00 10.94 C ATOM 1022 C GLU A 64 9.012 -7.829 4.914 1.00 9.74 C ATOM 1023 O GLU A 64 8.672 -8.231 5.998 1.00 9.42 O ATOM 1024 CB GLU A 64 10.156 -10.093 4.368 1.00 18.31 C ATOM 1025 CG GLU A 64 10.387 -11.172 3.383 1.00 24.16 C ATOM 1026 CD GLU A 64 11.054 -12.423 3.914 1.00 29.00 C ATOM 1027 OE1 GLU A 64 10.687 -12.883 4.996 1.00 32.61 O ATOM 1028 OE2 GLU A 64 11.911 -13.043 3.257 1.00 31.72 O ATOM 0 H GLU A 64 9.808 -8.178 1.953 1.00 10.04 H new ATOM 0 HA GLU A 64 8.573 -9.115 3.474 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.117 -9.850 4.820 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.525 -10.499 5.159 1.00 18.31 H new ATOM 0 HG2 GLU A 64 9.427 -11.452 2.949 1.00 24.16 H new ATOM 0 HG3 GLU A 64 10.999 -10.773 2.574 1.00 24.16 H new ATOM 1035 N SER A 65 8.986 -6.541 4.524 1.00 6.85 N ATOM 1036 CA SER A 65 8.386 -5.460 5.301 1.00 6.90 C ATOM 1037 C SER A 65 6.877 -5.639 5.405 1.00 4.72 C ATOM 1038 O SER A 65 6.144 -6.120 4.519 1.00 3.91 O ATOM 1039 CB SER A 65 8.564 -4.061 4.619 1.00 7.28 C ATOM 1040 OG SER A 65 9.879 -3.631 4.662 1.00 10.56 O ATOM 0 H SER A 65 9.391 -6.225 3.643 1.00 6.85 H new ATOM 0 HA SER A 65 8.887 -5.498 6.268 1.00 6.90 H new ATOM 0 HB2 SER A 65 8.234 -4.118 3.582 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.926 -3.330 5.117 1.00 7.28 H new ATOM 0 HG SER A 65 10.442 -4.249 4.151 1.00 10.56 H new ATOM 1046 N THR A 66 6.414 -5.140 6.570 1.00 4.48 N ATOM 1047 CA THR A 66 4.998 -5.119 6.849 1.00 3.80 C ATOM 1048 C THR A 66 4.452 -3.658 6.664 1.00 4.60 C ATOM 1049 O THR A 66 4.800 -2.792 7.376 1.00 5.33 O ATOM 1050 CB THR A 66 4.673 -5.583 8.299 1.00 2.85 C ATOM 1051 OG1 THR A 66 5.197 -6.893 8.459 1.00 2.15 O ATOM 1052 CG2 THR A 66 3.138 -5.717 8.491 1.00 3.40 C ATOM 0 H THR A 66 7.003 -4.757 7.309 1.00 4.48 H new ATOM 0 HA THR A 66 4.522 -5.811 6.154 1.00 3.80 H new ATOM 0 HB THR A 66 5.089 -4.863 9.003 1.00 2.85 H new ATOM 0 HG1 THR A 66 5.009 -7.212 9.366 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.926 -6.042 9.509 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.663 -4.752 8.312 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.746 -6.451 7.787 1.00 3.40 H new ATOM 1060 N LEU A 67 3.497 -3.563 5.792 1.00 4.17 N ATOM 1061 CA LEU A 67 2.754 -2.407 5.425 1.00 3.85 C ATOM 1062 C LEU A 67 1.345 -2.558 6.041 1.00 3.80 C ATOM 1063 O LEU A 67 0.945 -3.679 6.442 1.00 5.54 O ATOM 1064 CB LEU A 67 2.702 -2.289 3.893 1.00 7.18 C ATOM 1065 CG LEU A 67 3.964 -1.745 3.210 1.00 9.67 C ATOM 1066 CD1 LEU A 67 5.134 -2.706 3.222 1.00 8.12 C ATOM 1067 CD2 LEU A 67 3.498 -1.195 1.851 1.00 11.66 C ATOM 0 H LEU A 67 3.190 -4.382 5.267 1.00 4.17 H new ATOM 0 HA LEU A 67 3.218 -1.494 5.797 1.00 3.85 H new ATOM 0 HB2 LEU A 67 2.488 -3.275 3.481 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.864 -1.644 3.628 1.00 7.18 H new ATOM 0 HG LEU A 67 4.421 -0.927 3.767 1.00 9.67 H new ATOM 0 HD11 LEU A 67 5.986 -2.248 2.721 1.00 8.12 H new ATOM 0 HD12 LEU A 67 5.402 -2.940 4.252 1.00 8.12 H new ATOM 0 HD13 LEU A 67 4.857 -3.623 2.702 1.00 8.12 H new ATOM 0 HD21 LEU A 67 4.353 -0.790 1.310 1.00 11.66 H new ATOM 0 HD22 LEU A 67 3.047 -1.999 1.268 1.00 11.66 H new ATOM 0 HD23 LEU A 67 2.763 -0.406 2.010 1.00 11.66 H new ATOM 1079 N HIS A 68 0.506 -1.485 6.060 1.00 2.94 N ATOM 1080 CA HIS A 68 -0.872 -1.635 6.479 1.00 4.17 C ATOM 1081 C HIS A 68 -1.701 -0.862 5.470 1.00 5.32 C ATOM 1082 O HIS A 68 -1.204 -0.004 4.716 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.141 -1.130 7.899 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.960 -2.176 8.932 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.310 -2.485 9.439 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -1.846 -2.845 9.632 1.00 12.79 C ATOM 1087 CE1 HIS A 68 0.080 -3.410 10.418 1.00 14.75 C ATOM 1088 NE2 HIS A 68 -1.202 -3.621 10.582 1.00 16.30 N ATOM 0 H HIS A 68 0.773 -0.538 5.793 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.130 -2.694 6.509 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -0.473 -0.296 8.114 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.159 -0.745 7.955 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -2.915 -2.798 9.489 1.00 12.79 H new ATOM 0 HE1 HIS A 68 0.856 -3.904 10.984 1.00 14.75 H new ATOM 0 HE2 HIS A 68 -1.639 -4.234 11.271 1.00 16.30 H new ATOM 1096 N LEU A 69 -2.978 -1.235 5.420 1.00 5.29 N ATOM 1097 CA LEU A 69 -3.967 -0.905 4.432 1.00 3.97 C ATOM 1098 C LEU A 69 -5.268 -0.761 5.261 1.00 5.07 C ATOM 1099 O LEU A 69 -5.572 -1.578 6.127 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.234 -2.004 3.352 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.497 -1.999 2.468 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.523 -0.733 1.529 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -5.633 -3.293 1.651 1.00 9.96 C ATOM 0 H LEU A 69 -3.370 -1.833 6.147 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.631 -0.029 3.877 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.379 -1.993 2.676 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.218 -2.963 3.870 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.357 -1.948 3.135 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.424 -0.753 0.916 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.518 0.171 2.137 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.645 -0.741 0.884 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.536 -3.246 1.043 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -4.764 -3.407 1.002 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -5.695 -4.146 2.327 1.00 9.96 H new ATOM 1115 N VAL A 70 -5.931 0.382 5.012 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.194 0.675 5.663 1.00 6.26 C ATOM 1117 C VAL A 70 -8.171 0.855 4.553 1.00 9.22 C ATOM 1118 O VAL A 70 -7.930 1.697 3.666 1.00 9.36 O ATOM 1119 CB VAL A 70 -7.103 1.876 6.520 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -8.429 2.404 7.028 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.058 1.598 7.616 1.00 8.54 C ATOM 0 H VAL A 70 -5.607 1.104 4.369 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.497 -0.127 6.336 1.00 6.26 H new ATOM 0 HB VAL A 70 -6.767 2.715 5.911 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -8.257 3.285 7.646 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -9.062 2.672 6.182 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -8.924 1.635 7.621 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -5.970 2.470 8.264 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -6.370 0.737 8.206 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -5.093 1.391 7.154 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.286 0.137 4.527 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.242 0.256 3.478 1.00 16.06 C ATOM 1133 C LEU A 71 -11.018 1.643 3.545 1.00 18.09 C ATOM 1134 O LEU A 71 -11.671 2.086 4.482 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.327 -0.885 3.586 1.00 17.10 C ATOM 1136 CG LEU A 71 -10.727 -2.249 3.454 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -11.695 -3.319 3.950 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -10.265 -2.575 1.960 1.00 19.57 C ATOM 0 H LEU A 71 -9.537 -0.543 5.245 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.686 0.184 2.543 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.840 -0.807 4.545 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -12.079 -0.744 2.810 1.00 17.10 H new ATOM 0 HG LEU A 71 -9.834 -2.257 4.079 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -11.236 -4.302 3.844 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -11.929 -3.139 4.999 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -12.612 -3.281 3.362 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -9.837 -3.577 1.922 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -11.126 -2.522 1.293 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -9.516 -1.848 1.644 1.00 19.57 H new ATOM 1150 N ARG A 72 -11.017 2.452 2.439 1.00 21.47 N ATOM 1151 CA ARG A 72 -11.490 3.790 2.366 1.00 25.83 C ATOM 1152 C ARG A 72 -12.839 3.932 1.786 1.00 27.74 C ATOM 1153 O ARG A 72 -13.034 4.448 0.650 1.00 30.65 O ATOM 1154 CB ARG A 72 -10.464 4.711 1.617 1.00 28.49 C ATOM 1155 CG ARG A 72 -10.731 6.171 1.692 1.00 31.79 C ATOM 1156 CD ARG A 72 -9.607 6.937 0.933 1.00 34.05 C ATOM 1157 NE ARG A 72 -10.037 8.360 0.877 1.00 35.08 N ATOM 1158 CZ ARG A 72 -10.780 8.906 -0.070 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -11.165 8.194 -1.131 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -11.223 10.169 0.127 1.00 35.02 N ATOM 0 H ARG A 72 -10.655 2.125 1.543 1.00 21.47 H new ATOM 0 HA ARG A 72 -11.581 4.117 3.402 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -9.470 4.521 2.023 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -10.441 4.418 0.567 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -11.703 6.398 1.253 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -10.768 6.493 2.733 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -8.652 6.839 1.450 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -9.469 6.532 -0.070 1.00 34.05 H new ATOM 0 HE ARG A 72 -9.731 8.968 1.637 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -10.886 7.217 -1.218 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -11.738 8.627 -1.855 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -10.981 10.666 0.984 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -11.799 10.624 -0.581 1.00 35.02 H new ATOM 1174 N LEU A 73 -13.862 3.537 2.565 1.00 28.93 N ATOM 1175 CA LEU A 73 -15.285 3.615 2.252 1.00 30.76 C ATOM 1176 C LEU A 73 -15.867 4.919 2.820 1.00 32.18 C ATOM 1177 O LEU A 73 -15.140 5.807 3.213 1.00 32.31 O ATOM 1178 CB LEU A 73 -16.146 2.353 2.629 1.00 30.53 C ATOM 1179 CG LEU A 73 -15.458 0.996 2.628 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -16.583 -0.037 3.050 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -14.836 0.639 1.300 1.00 29.11 C ATOM 0 H LEU A 73 -13.698 3.130 3.486 1.00 28.93 H new ATOM 0 HA LEU A 73 -15.350 3.624 1.164 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -16.562 2.517 3.623 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -16.986 2.302 1.937 1.00 30.53 H new ATOM 0 HG LEU A 73 -14.614 0.992 3.318 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -16.164 -1.043 3.072 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -16.961 0.221 4.039 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -17.400 -0.000 2.329 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -14.363 -0.341 1.371 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -15.608 0.614 0.531 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -14.086 1.385 1.037 1.00 29.11 H new ATOM 1193 N ARG A 74 -17.143 5.169 2.691 1.00 33.82 N ATOM 1194 CA ARG A 74 -17.721 6.436 3.085 1.00 35.33 C ATOM 1195 C ARG A 74 -17.536 6.803 4.531 1.00 36.22 C ATOM 1196 O ARG A 74 -17.111 7.950 4.924 1.00 36.70 O ATOM 1197 CB ARG A 74 -19.188 6.764 2.721 1.00 36.91 C ATOM 1198 CG ARG A 74 -19.499 6.609 1.216 1.00 38.62 C ATOM 1199 CD ARG A 74 -18.691 7.553 0.393 1.00 39.75 C ATOM 1200 NE ARG A 74 -19.016 7.308 -1.085 1.00 41.13 N ATOM 1201 CZ ARG A 74 -18.167 7.765 -2.011 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -17.253 8.643 -1.723 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -18.367 7.281 -3.291 1.00 41.93 N ATOM 0 H ARG A 74 -17.815 4.503 2.310 1.00 33.82 H new ATOM 0 HA ARG A 74 -17.102 7.045 2.425 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -19.850 6.111 3.290 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -19.410 7.787 3.026 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -19.294 5.585 0.904 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -20.560 6.789 1.042 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -18.918 8.584 0.665 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -17.627 7.402 0.577 1.00 39.75 H new ATOM 0 HE ARG A 74 -19.862 6.807 -1.356 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -17.171 9.000 -0.771 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -16.618 8.975 -2.449 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -19.123 6.621 -3.474 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -17.759 7.584 -4.052 1.00 41.93 H new ATOM 1217 N GLY A 75 -17.680 5.813 5.441 1.00 36.31 N ATOM 1218 CA GLY A 75 -17.413 5.911 6.848 1.00 36.07 C ATOM 1219 C GLY A 75 -15.910 5.672 7.218 1.00 36.16 C ATOM 1220 O GLY A 75 -15.462 5.731 8.395 1.00 36.26 O ATOM 0 H GLY A 75 -18.005 4.884 5.173 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -17.712 6.899 7.198 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -18.029 5.185 7.378 1.00 36.07 H new ATOM 1224 N GLY A 76 -15.098 5.385 6.212 1.00 36.05 N ATOM 1225 CA GLY A 76 -13.713 4.959 6.337 1.00 36.19 C ATOM 1226 C GLY A 76 -12.746 6.205 6.521 1.00 36.20 C ATOM 1227 O GLY A 76 -12.802 7.155 5.670 1.00 0.00 O ATOM 1228 OXT GLY A 76 -11.878 6.187 7.441 1.00 0.00 O ATOM 0 H GLY A 76 -15.402 5.446 5.240 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -13.611 4.287 7.189 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -13.421 4.396 5.451 1.00 36.19 H new TER 1232 GLY A 76