USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 308 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: B 3 LYS NZ :NH3+ -123:sc= 0.923 (180deg=-0.206) USER MOD Set 1.2: B 7 TYR OH : rot 180:sc= 0.853 USER MOD Single : B 1 ARG N :NH3+ 143:sc= -0.0565 (180deg=-0.26) USER MOD Single : B 8 THR OG1 : rot 180:sc= 0.795 USER MOD Single : B 10 ASN :FLIP amide:sc=-0.00332 F(o=-1.9!,f=-0.0033) USER MOD Single : B 15 CYS SG : rot 180:sc= 0 USER MOD Single : B 19 THR OG1 : rot 58:sc= 1.25 USER MOD Single : B 20 SER OG : rot 180:sc= 0 USER MOD Single : B 27 TYR OH : rot 180:sc= 0 USER MOD Single : B 30 SER OG : rot 180:sc= 0 USER MOD Single : B 32 CYS SG : rot 180:sc= 0 USER MOD Single : B 35 LYS NZ :NH3+ 155:sc= 1.55 (180deg=-0.0438!) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG B 1 11.713 12.600 -10.525 1.00 1.30 N ATOM 2 CA ARG B 1 10.726 13.482 -9.843 1.00 1.13 C ATOM 3 C ARG B 1 10.924 14.946 -10.237 1.00 0.99 C ATOM 4 O ARG B 1 12.054 15.422 -10.325 1.00 1.04 O ATOM 5 CB ARG B 1 10.873 13.308 -8.326 1.00 1.15 C ATOM 6 CG ARG B 1 12.275 13.592 -7.801 1.00 1.21 C ATOM 7 CD ARG B 1 12.353 13.439 -6.287 1.00 1.28 C ATOM 8 NE ARG B 1 11.493 14.392 -5.581 1.00 1.16 N ATOM 9 CZ ARG B 1 11.713 15.690 -5.520 1.00 1.07 C ATOM 10 NH1 ARG B 1 12.781 16.214 -6.065 1.00 1.12 N ATOM 11 NH2 ARG B 1 10.868 16.463 -4.891 1.00 1.01 N ATOM 0 H1 ARG B 1 12.006 11.841 -9.877 1.00 1.30 H new ATOM 0 H2 ARG B 1 11.278 12.183 -11.373 1.00 1.30 H new ATOM 0 H3 ARG B 1 12.545 13.159 -10.802 1.00 1.30 H new ATOM 0 HA ARG B 1 9.720 13.197 -10.152 1.00 1.13 H new ATOM 0 HB2 ARG B 1 10.168 13.971 -7.825 1.00 1.15 H new ATOM 0 HB3 ARG B 1 10.596 12.288 -8.059 1.00 1.15 H new ATOM 0 HG2 ARG B 1 12.984 12.912 -8.272 1.00 1.21 H new ATOM 0 HG3 ARG B 1 12.570 14.604 -8.080 1.00 1.21 H new ATOM 0 HD2 ARG B 1 12.066 12.424 -6.013 1.00 1.28 H new ATOM 0 HD3 ARG B 1 13.385 13.577 -5.964 1.00 1.28 H new ATOM 0 HE ARG B 1 10.669 14.026 -5.105 1.00 1.16 H new ATOM 0 HH11 ARG B 1 13.455 15.616 -6.544 1.00 1.12 H new ATOM 0 HH12 ARG B 1 12.940 17.220 -6.011 1.00 1.12 H new ATOM 0 HH21 ARG B 1 10.041 16.061 -4.449 1.00 1.01 H new ATOM 0 HH22 ARG B 1 11.035 17.468 -4.842 1.00 1.01 H new ATOM 27 N ARG B 2 9.820 15.650 -10.477 1.00 0.86 N ATOM 28 CA ARG B 2 9.874 17.060 -10.866 1.00 0.77 C ATOM 29 C ARG B 2 8.495 17.709 -10.738 1.00 0.65 C ATOM 30 O ARG B 2 7.513 17.191 -11.268 1.00 0.67 O ATOM 31 CB ARG B 2 10.380 17.195 -12.307 1.00 0.89 C ATOM 32 CG ARG B 2 10.519 18.635 -12.776 1.00 0.89 C ATOM 33 CD ARG B 2 11.025 18.708 -14.209 1.00 1.07 C ATOM 34 NE ARG B 2 10.113 18.058 -15.148 1.00 1.15 N ATOM 35 CZ ARG B 2 10.315 18.006 -16.447 1.00 1.34 C ATOM 36 NH1 ARG B 2 11.375 18.559 -16.972 1.00 1.46 N ATOM 37 NH2 ARG B 2 9.452 17.401 -17.221 1.00 1.44 N ATOM 0 H ARG B 2 8.876 15.268 -10.409 1.00 0.86 H new ATOM 0 HA ARG B 2 10.565 17.572 -10.196 1.00 0.77 H new ATOM 0 HB2 ARG B 2 11.348 16.701 -12.390 1.00 0.89 H new ATOM 0 HB3 ARG B 2 9.695 16.670 -12.973 1.00 0.89 H new ATOM 0 HG2 ARG B 2 9.554 19.137 -12.704 1.00 0.89 H new ATOM 0 HG3 ARG B 2 11.206 19.168 -12.119 1.00 0.89 H new ATOM 0 HD2 ARG B 2 11.155 19.752 -14.494 1.00 1.07 H new ATOM 0 HD3 ARG B 2 12.006 18.236 -14.271 1.00 1.07 H new ATOM 0 HE ARG B 2 9.271 17.619 -14.775 1.00 1.15 H new ATOM 0 HH11 ARG B 2 12.051 19.034 -16.374 1.00 1.46 H new ATOM 0 HH12 ARG B 2 11.527 18.516 -17.980 1.00 1.46 H new ATOM 0 HH21 ARG B 2 8.621 16.969 -16.818 1.00 1.44 H new ATOM 0 HH22 ARG B 2 9.610 17.362 -18.228 1.00 1.44 H new ATOM 51 N LYS B 3 8.446 18.844 -10.031 1.00 0.60 N ATOM 52 CA LYS B 3 7.203 19.598 -9.806 1.00 0.56 C ATOM 53 C LYS B 3 6.204 18.818 -8.936 1.00 0.48 C ATOM 54 O LYS B 3 5.642 17.807 -9.357 1.00 0.56 O ATOM 55 CB LYS B 3 6.547 19.982 -11.138 1.00 0.63 C ATOM 56 CG LYS B 3 5.317 20.861 -10.981 1.00 0.69 C ATOM 57 CD LYS B 3 4.585 21.041 -12.302 1.00 0.84 C ATOM 58 CE LYS B 3 4.009 19.726 -12.805 1.00 0.84 C ATOM 59 NZ LYS B 3 3.009 19.160 -11.857 1.00 0.77 N ATOM 0 H LYS B 3 9.267 19.268 -9.598 1.00 0.60 H new ATOM 0 HA LYS B 3 7.477 20.506 -9.269 1.00 0.56 H new ATOM 0 HB2 LYS B 3 7.278 20.502 -11.757 1.00 0.63 H new ATOM 0 HB3 LYS B 3 6.268 19.073 -11.671 1.00 0.63 H new ATOM 0 HG2 LYS B 3 4.643 20.417 -10.248 1.00 0.69 H new ATOM 0 HG3 LYS B 3 5.613 21.836 -10.593 1.00 0.69 H new ATOM 0 HD2 LYS B 3 3.782 21.767 -12.178 1.00 0.84 H new ATOM 0 HD3 LYS B 3 5.270 21.447 -13.046 1.00 0.84 H new ATOM 0 HE2 LYS B 3 3.540 19.883 -13.777 1.00 0.84 H new ATOM 0 HE3 LYS B 3 4.816 19.009 -12.953 1.00 0.84 H new ATOM 0 HZ1 LYS B 3 3.301 18.202 -11.576 1.00 0.77 H new ATOM 0 HZ2 LYS B 3 2.949 19.765 -11.013 1.00 0.77 H new ATOM 0 HZ3 LYS B 3 2.078 19.117 -12.319 1.00 0.77 H new ATOM 73 N PRO B 4 5.963 19.294 -7.705 1.00 0.41 N ATOM 74 CA PRO B 4 5.026 18.651 -6.773 1.00 0.42 C ATOM 75 C PRO B 4 3.567 18.735 -7.236 1.00 0.35 C ATOM 76 O PRO B 4 3.120 19.766 -7.741 1.00 0.41 O ATOM 77 CB PRO B 4 5.221 19.435 -5.473 1.00 0.50 C ATOM 78 CG PRO B 4 5.746 20.763 -5.901 1.00 0.51 C ATOM 79 CD PRO B 4 6.578 20.502 -7.125 1.00 0.46 C ATOM 0 HA PRO B 4 5.225 17.583 -6.681 1.00 0.42 H new ATOM 0 HB2 PRO B 4 4.282 19.538 -4.929 1.00 0.50 H new ATOM 0 HB3 PRO B 4 5.921 18.929 -4.808 1.00 0.50 H new ATOM 0 HG2 PRO B 4 4.931 21.452 -6.122 1.00 0.51 H new ATOM 0 HG3 PRO B 4 6.344 21.219 -5.112 1.00 0.51 H new ATOM 0 HD2 PRO B 4 6.546 21.342 -7.819 1.00 0.46 H new ATOM 0 HD3 PRO B 4 7.625 20.338 -6.871 1.00 0.46 H new ATOM 87 N LEU B 5 2.822 17.646 -7.052 1.00 0.36 N ATOM 88 CA LEU B 5 1.408 17.597 -7.446 1.00 0.35 C ATOM 89 C LEU B 5 0.504 18.292 -6.415 1.00 0.35 C ATOM 90 O LEU B 5 -0.617 17.854 -6.159 1.00 0.44 O ATOM 91 CB LEU B 5 0.949 16.142 -7.637 1.00 0.45 C ATOM 92 CG LEU B 5 1.454 15.431 -8.903 1.00 0.56 C ATOM 93 CD1 LEU B 5 1.152 16.260 -10.143 1.00 0.62 C ATOM 94 CD2 LEU B 5 2.942 15.124 -8.808 1.00 0.61 C ATOM 0 H LEU B 5 3.171 16.784 -6.633 1.00 0.36 H new ATOM 0 HA LEU B 5 1.320 18.132 -8.392 1.00 0.35 H new ATOM 0 HB2 LEU B 5 1.269 15.565 -6.769 1.00 0.45 H new ATOM 0 HB3 LEU B 5 -0.141 16.125 -7.646 1.00 0.45 H new ATOM 0 HG LEU B 5 0.924 14.482 -8.987 1.00 0.56 H new ATOM 0 HD11 LEU B 5 1.518 15.738 -11.027 1.00 0.62 H new ATOM 0 HD12 LEU B 5 0.075 16.408 -10.228 1.00 0.62 H new ATOM 0 HD13 LEU B 5 1.646 17.228 -10.063 1.00 0.62 H new ATOM 0 HD21 LEU B 5 3.269 14.621 -9.718 1.00 0.61 H new ATOM 0 HD22 LEU B 5 3.498 16.054 -8.687 1.00 0.61 H new ATOM 0 HD23 LEU B 5 3.126 14.477 -7.950 1.00 0.61 H new ATOM 106 N PHE B 6 0.994 19.384 -5.837 1.00 0.37 N ATOM 107 CA PHE B 6 0.232 20.143 -4.844 1.00 0.47 C ATOM 108 C PHE B 6 -0.669 21.187 -5.512 1.00 0.43 C ATOM 109 O PHE B 6 -0.597 22.375 -5.204 1.00 0.54 O ATOM 110 CB PHE B 6 1.176 20.821 -3.843 1.00 0.64 C ATOM 111 CG PHE B 6 1.773 19.882 -2.827 1.00 0.76 C ATOM 112 CD1 PHE B 6 2.383 18.701 -3.217 1.00 0.76 C ATOM 113 CD2 PHE B 6 1.720 20.189 -1.476 1.00 1.05 C ATOM 114 CE1 PHE B 6 2.929 17.843 -2.281 1.00 0.93 C ATOM 115 CE2 PHE B 6 2.264 19.335 -0.536 1.00 1.21 C ATOM 116 CZ PHE B 6 2.869 18.161 -0.939 1.00 1.10 C ATOM 0 H PHE B 6 1.918 19.766 -6.038 1.00 0.37 H new ATOM 0 HA PHE B 6 -0.405 19.440 -4.307 1.00 0.47 H new ATOM 0 HB2 PHE B 6 1.983 21.306 -4.392 1.00 0.64 H new ATOM 0 HB3 PHE B 6 0.630 21.606 -3.320 1.00 0.64 H new ATOM 0 HD1 PHE B 6 2.433 18.447 -4.266 1.00 0.76 H new ATOM 0 HD2 PHE B 6 1.248 21.106 -1.155 1.00 1.05 H new ATOM 0 HE1 PHE B 6 3.402 16.925 -2.599 1.00 0.93 H new ATOM 0 HE2 PHE B 6 2.216 19.586 0.513 1.00 1.21 H new ATOM 0 HZ PHE B 6 3.295 17.492 -0.205 1.00 1.10 H new ATOM 126 N TYR B 7 -1.512 20.732 -6.435 1.00 0.35 N ATOM 127 CA TYR B 7 -2.421 21.622 -7.154 1.00 0.39 C ATOM 128 C TYR B 7 -3.537 22.140 -6.248 1.00 0.42 C ATOM 129 O TYR B 7 -3.792 23.341 -6.184 1.00 0.52 O ATOM 130 CB TYR B 7 -3.032 20.898 -8.356 1.00 0.40 C ATOM 131 CG TYR B 7 -2.062 20.649 -9.493 1.00 0.43 C ATOM 132 CD1 TYR B 7 -0.834 20.039 -9.273 1.00 0.47 C ATOM 133 CD2 TYR B 7 -2.382 21.029 -10.792 1.00 0.65 C ATOM 134 CE1 TYR B 7 0.047 19.813 -10.311 1.00 0.51 C ATOM 135 CE2 TYR B 7 -1.505 20.806 -11.835 1.00 0.70 C ATOM 136 CZ TYR B 7 -0.293 20.198 -11.588 1.00 0.55 C ATOM 137 OH TYR B 7 0.584 19.973 -12.624 1.00 0.63 O ATOM 0 H TYR B 7 -1.585 19.751 -6.703 1.00 0.35 H new ATOM 0 HA TYR B 7 -1.838 22.476 -7.498 1.00 0.39 H new ATOM 0 HB2 TYR B 7 -3.436 19.942 -8.023 1.00 0.40 H new ATOM 0 HB3 TYR B 7 -3.870 21.485 -8.731 1.00 0.40 H new ATOM 0 HD1 TYR B 7 -0.564 19.736 -8.272 1.00 0.47 H new ATOM 0 HD2 TYR B 7 -3.331 21.506 -10.988 1.00 0.65 H new ATOM 0 HE1 TYR B 7 0.998 19.337 -10.122 1.00 0.51 H new ATOM 0 HE2 TYR B 7 -1.767 21.106 -12.839 1.00 0.70 H new ATOM 0 HH TYR B 7 0.194 20.302 -13.460 1.00 0.63 H new ATOM 147 N THR B 8 -4.199 21.222 -5.554 1.00 0.37 N ATOM 148 CA THR B 8 -5.296 21.570 -4.649 1.00 0.40 C ATOM 149 C THR B 8 -5.812 20.320 -3.916 1.00 0.39 C ATOM 150 O THR B 8 -5.072 19.353 -3.741 1.00 0.38 O ATOM 151 CB THR B 8 -6.456 22.260 -5.420 1.00 0.45 C ATOM 152 OG1 THR B 8 -7.497 22.671 -4.519 1.00 0.49 O ATOM 153 CG2 THR B 8 -7.037 21.341 -6.489 1.00 0.46 C ATOM 0 H THR B 8 -3.996 20.223 -5.599 1.00 0.37 H new ATOM 0 HA THR B 8 -4.911 22.273 -3.910 1.00 0.40 H new ATOM 0 HB THR B 8 -6.040 23.141 -5.909 1.00 0.45 H new ATOM 0 HG1 THR B 8 -8.216 23.104 -5.025 1.00 0.49 H new ATOM 0 HG21 THR B 8 -7.846 21.854 -7.009 1.00 0.46 H new ATOM 0 HG22 THR B 8 -6.257 21.075 -7.203 1.00 0.46 H new ATOM 0 HG23 THR B 8 -7.424 20.436 -6.020 1.00 0.46 H new ATOM 161 N ILE B 9 -7.077 20.339 -3.501 1.00 0.42 N ATOM 162 CA ILE B 9 -7.692 19.213 -2.798 1.00 0.48 C ATOM 163 C ILE B 9 -7.999 18.035 -3.738 1.00 0.46 C ATOM 164 O ILE B 9 -9.109 17.505 -3.759 1.00 0.59 O ATOM 165 CB ILE B 9 -8.987 19.655 -2.086 1.00 0.64 C ATOM 166 CG1 ILE B 9 -9.911 20.403 -3.056 1.00 0.67 C ATOM 167 CG2 ILE B 9 -8.655 20.524 -0.880 1.00 0.73 C ATOM 168 CD1 ILE B 9 -11.249 20.781 -2.457 1.00 0.85 C ATOM 0 H ILE B 9 -7.703 21.132 -3.641 1.00 0.42 H new ATOM 0 HA ILE B 9 -6.966 18.873 -2.059 1.00 0.48 H new ATOM 0 HB ILE B 9 -9.512 18.765 -1.738 1.00 0.64 H new ATOM 0 HG12 ILE B 9 -9.408 21.308 -3.398 1.00 0.67 H new ATOM 0 HG13 ILE B 9 -10.080 19.781 -3.935 1.00 0.67 H new ATOM 0 HG21 ILE B 9 -9.578 20.829 -0.386 1.00 0.73 H new ATOM 0 HG22 ILE B 9 -8.040 19.957 -0.181 1.00 0.73 H new ATOM 0 HG23 ILE B 9 -8.109 21.409 -1.208 1.00 0.73 H new ATOM 0 HD11 ILE B 9 -11.846 21.306 -3.203 1.00 0.85 H new ATOM 0 HD12 ILE B 9 -11.774 19.879 -2.141 1.00 0.85 H new ATOM 0 HD13 ILE B 9 -11.092 21.430 -1.595 1.00 0.85 H new ATOM 180 N ASN B 10 -7.005 17.628 -4.516 1.00 0.37 N ATOM 181 CA ASN B 10 -7.161 16.517 -5.454 1.00 0.43 C ATOM 182 C ASN B 10 -6.218 15.365 -5.098 1.00 0.34 C ATOM 183 O ASN B 10 -5.554 14.800 -5.967 1.00 0.40 O ATOM 184 CB ASN B 10 -6.893 16.984 -6.890 1.00 0.57 C ATOM 185 CG ASN B 10 -7.984 17.884 -7.446 1.00 0.75 C ATOM 186 OD1 ASN B 10 -9.039 18.109 -6.680 1.00 0.94 O flip ATOM 187 ND2 ASN B 10 -7.880 18.377 -8.563 1.00 0.77 N flip ATOM 0 H ASN B 10 -6.077 18.051 -4.518 1.00 0.37 H new ATOM 0 HA ASN B 10 -8.188 16.160 -5.383 1.00 0.43 H new ATOM 0 HB2 ASN B 10 -5.943 17.517 -6.919 1.00 0.57 H new ATOM 0 HB3 ASN B 10 -6.789 16.111 -7.534 1.00 0.57 H new ATOM 0 HD21 ASN B 10 -7.054 18.185 -9.130 1.00 0.77 H new ATOM 0 HD22 ASN B 10 -8.619 18.979 -8.925 1.00 0.77 H new ATOM 194 N LEU B 11 -6.163 15.019 -3.814 1.00 0.31 N ATOM 195 CA LEU B 11 -5.295 13.934 -3.335 1.00 0.35 C ATOM 196 C LEU B 11 -5.859 12.546 -3.685 1.00 0.34 C ATOM 197 O LEU B 11 -5.874 11.640 -2.851 1.00 0.38 O ATOM 198 CB LEU B 11 -5.081 14.041 -1.817 1.00 0.46 C ATOM 199 CG LEU B 11 -4.161 15.176 -1.342 1.00 0.53 C ATOM 200 CD1 LEU B 11 -2.844 15.158 -2.104 1.00 0.59 C ATOM 201 CD2 LEU B 11 -4.842 16.532 -1.474 1.00 0.49 C ATOM 0 H LEU B 11 -6.709 15.473 -3.081 1.00 0.31 H new ATOM 0 HA LEU B 11 -4.337 14.044 -3.844 1.00 0.35 H new ATOM 0 HB2 LEU B 11 -6.054 14.166 -1.341 1.00 0.46 H new ATOM 0 HB3 LEU B 11 -4.671 13.096 -1.461 1.00 0.46 H new ATOM 0 HG LEU B 11 -3.948 15.011 -0.286 1.00 0.53 H new ATOM 0 HD11 LEU B 11 -2.208 15.970 -1.751 1.00 0.59 H new ATOM 0 HD12 LEU B 11 -2.341 14.205 -1.938 1.00 0.59 H new ATOM 0 HD13 LEU B 11 -3.038 15.286 -3.169 1.00 0.59 H new ATOM 0 HD21 LEU B 11 -4.165 17.314 -1.130 1.00 0.49 H new ATOM 0 HD22 LEU B 11 -5.100 16.709 -2.518 1.00 0.49 H new ATOM 0 HD23 LEU B 11 -5.748 16.544 -0.869 1.00 0.49 H new ATOM 213 N ILE B 12 -6.312 12.387 -4.923 1.00 0.34 N ATOM 214 CA ILE B 12 -6.865 11.142 -5.397 1.00 0.38 C ATOM 215 C ILE B 12 -5.774 10.083 -5.601 1.00 0.41 C ATOM 216 O ILE B 12 -5.955 8.916 -5.246 1.00 0.41 O ATOM 217 CB ILE B 12 -7.603 11.397 -6.721 1.00 0.46 C ATOM 218 CG1 ILE B 12 -8.772 12.367 -6.509 1.00 0.53 C ATOM 219 CG2 ILE B 12 -8.083 10.102 -7.319 1.00 0.53 C ATOM 220 CD1 ILE B 12 -9.802 11.881 -5.510 1.00 0.58 C ATOM 0 H ILE B 12 -6.302 13.128 -5.624 1.00 0.34 H new ATOM 0 HA ILE B 12 -7.557 10.760 -4.647 1.00 0.38 H new ATOM 0 HB ILE B 12 -6.904 11.855 -7.421 1.00 0.46 H new ATOM 0 HG12 ILE B 12 -8.378 13.326 -6.172 1.00 0.53 H new ATOM 0 HG13 ILE B 12 -9.263 12.542 -7.466 1.00 0.53 H new ATOM 0 HG21 ILE B 12 -8.603 10.304 -8.256 1.00 0.53 H new ATOM 0 HG22 ILE B 12 -7.230 9.451 -7.511 1.00 0.53 H new ATOM 0 HG23 ILE B 12 -8.765 9.611 -6.624 1.00 0.53 H new ATOM 0 HD11 ILE B 12 -10.596 12.622 -5.416 1.00 0.58 H new ATOM 0 HD12 ILE B 12 -10.226 10.937 -5.854 1.00 0.58 H new ATOM 0 HD13 ILE B 12 -9.327 11.733 -4.540 1.00 0.58 H new ATOM 232 N ILE B 13 -4.644 10.505 -6.173 1.00 0.47 N ATOM 233 CA ILE B 13 -3.514 9.605 -6.436 1.00 0.54 C ATOM 234 C ILE B 13 -3.064 8.849 -5.168 1.00 0.50 C ATOM 235 O ILE B 13 -3.120 7.620 -5.131 1.00 0.49 O ATOM 236 CB ILE B 13 -2.319 10.374 -7.045 1.00 0.66 C ATOM 237 CG1 ILE B 13 -2.726 11.024 -8.371 1.00 0.74 C ATOM 238 CG2 ILE B 13 -1.129 9.448 -7.242 1.00 0.73 C ATOM 239 CD1 ILE B 13 -1.647 11.896 -8.981 1.00 0.87 C ATOM 0 H ILE B 13 -4.485 11.469 -6.465 1.00 0.47 H new ATOM 0 HA ILE B 13 -3.865 8.867 -7.158 1.00 0.54 H new ATOM 0 HB ILE B 13 -2.024 11.161 -6.351 1.00 0.66 H new ATOM 0 HG12 ILE B 13 -2.993 10.242 -9.082 1.00 0.74 H new ATOM 0 HG13 ILE B 13 -3.620 11.627 -8.210 1.00 0.74 H new ATOM 0 HG21 ILE B 13 -0.299 10.009 -7.672 1.00 0.73 H new ATOM 0 HG22 ILE B 13 -0.828 9.033 -6.280 1.00 0.73 H new ATOM 0 HG23 ILE B 13 -1.406 8.637 -7.916 1.00 0.73 H new ATOM 0 HD11 ILE B 13 -2.009 12.321 -9.917 1.00 0.87 H new ATOM 0 HD12 ILE B 13 -1.396 12.701 -8.290 1.00 0.87 H new ATOM 0 HD13 ILE B 13 -0.759 11.294 -9.175 1.00 0.87 H new ATOM 251 N PRO B 14 -2.625 9.556 -4.101 1.00 0.50 N ATOM 252 CA PRO B 14 -2.197 8.901 -2.858 1.00 0.50 C ATOM 253 C PRO B 14 -3.285 7.984 -2.288 1.00 0.40 C ATOM 254 O PRO B 14 -2.996 6.884 -1.824 1.00 0.41 O ATOM 255 CB PRO B 14 -1.920 10.067 -1.897 1.00 0.55 C ATOM 256 CG PRO B 14 -2.559 11.261 -2.525 1.00 0.53 C ATOM 257 CD PRO B 14 -2.512 11.020 -4.005 1.00 0.53 C ATOM 0 HA PRO B 14 -1.330 8.260 -3.018 1.00 0.50 H new ATOM 0 HB2 PRO B 14 -2.340 9.871 -0.910 1.00 0.55 H new ATOM 0 HB3 PRO B 14 -0.849 10.220 -1.763 1.00 0.55 H new ATOM 0 HG2 PRO B 14 -3.586 11.381 -2.181 1.00 0.53 H new ATOM 0 HG3 PRO B 14 -2.026 12.174 -2.261 1.00 0.53 H new ATOM 0 HD2 PRO B 14 -3.328 11.523 -4.523 1.00 0.53 H new ATOM 0 HD3 PRO B 14 -1.583 11.384 -4.445 1.00 0.53 H new ATOM 265 N CYS B 15 -4.537 8.444 -2.347 1.00 0.33 N ATOM 266 CA CYS B 15 -5.673 7.667 -1.848 1.00 0.28 C ATOM 267 C CYS B 15 -5.827 6.338 -2.592 1.00 0.26 C ATOM 268 O CYS B 15 -5.881 5.278 -1.966 1.00 0.27 O ATOM 269 CB CYS B 15 -6.969 8.470 -1.965 1.00 0.29 C ATOM 270 SG CYS B 15 -8.441 7.586 -1.393 1.00 0.38 S ATOM 0 H CYS B 15 -4.790 9.352 -2.736 1.00 0.33 H new ATOM 0 HA CYS B 15 -5.473 7.449 -0.799 1.00 0.28 H new ATOM 0 HB2 CYS B 15 -6.866 9.391 -1.391 1.00 0.29 H new ATOM 0 HB3 CYS B 15 -7.113 8.757 -3.007 1.00 0.29 H new ATOM 0 HG CYS B 15 -9.485 8.348 -1.530 1.00 0.38 H new ATOM 276 N VAL B 16 -5.893 6.383 -3.925 1.00 0.29 N ATOM 277 CA VAL B 16 -6.038 5.161 -4.704 1.00 0.34 C ATOM 278 C VAL B 16 -4.813 4.255 -4.546 1.00 0.35 C ATOM 279 O VAL B 16 -4.949 3.036 -4.454 1.00 0.35 O ATOM 280 CB VAL B 16 -6.321 5.439 -6.197 1.00 0.44 C ATOM 281 CG1 VAL B 16 -7.643 6.173 -6.360 1.00 0.47 C ATOM 282 CG2 VAL B 16 -5.195 6.220 -6.847 1.00 0.51 C ATOM 0 H VAL B 16 -5.849 7.240 -4.476 1.00 0.29 H new ATOM 0 HA VAL B 16 -6.909 4.641 -4.305 1.00 0.34 H new ATOM 0 HB VAL B 16 -6.387 4.476 -6.704 1.00 0.44 H new ATOM 0 HG11 VAL B 16 -7.827 6.361 -7.418 1.00 0.47 H new ATOM 0 HG12 VAL B 16 -8.450 5.563 -5.954 1.00 0.47 H new ATOM 0 HG13 VAL B 16 -7.601 7.122 -5.825 1.00 0.47 H new ATOM 0 HG21 VAL B 16 -5.432 6.395 -7.896 1.00 0.51 H new ATOM 0 HG22 VAL B 16 -5.074 7.176 -6.338 1.00 0.51 H new ATOM 0 HG23 VAL B 16 -4.268 5.651 -6.775 1.00 0.51 H new ATOM 292 N LEU B 17 -3.619 4.852 -4.482 1.00 0.41 N ATOM 293 CA LEU B 17 -2.387 4.087 -4.301 1.00 0.47 C ATOM 294 C LEU B 17 -2.395 3.331 -2.969 1.00 0.42 C ATOM 295 O LEU B 17 -2.199 2.115 -2.943 1.00 0.43 O ATOM 296 CB LEU B 17 -1.169 5.009 -4.375 1.00 0.58 C ATOM 297 CG LEU B 17 -0.523 5.143 -5.758 1.00 0.68 C ATOM 298 CD1 LEU B 17 -1.558 5.491 -6.818 1.00 0.67 C ATOM 299 CD2 LEU B 17 0.570 6.198 -5.721 1.00 0.79 C ATOM 0 H LEU B 17 -3.482 5.860 -4.553 1.00 0.41 H new ATOM 0 HA LEU B 17 -2.327 3.356 -5.107 1.00 0.47 H new ATOM 0 HB2 LEU B 17 -1.466 6.001 -4.035 1.00 0.58 H new ATOM 0 HB3 LEU B 17 -0.416 4.644 -3.676 1.00 0.58 H new ATOM 0 HG LEU B 17 -0.083 4.182 -6.023 1.00 0.68 H new ATOM 0 HD11 LEU B 17 -1.069 5.579 -7.788 1.00 0.67 H new ATOM 0 HD12 LEU B 17 -2.312 4.705 -6.862 1.00 0.67 H new ATOM 0 HD13 LEU B 17 -2.035 6.438 -6.564 1.00 0.67 H new ATOM 0 HD21 LEU B 17 1.024 6.287 -6.708 1.00 0.79 H new ATOM 0 HD22 LEU B 17 0.140 7.157 -5.432 1.00 0.79 H new ATOM 0 HD23 LEU B 17 1.331 5.908 -4.997 1.00 0.79 H new ATOM 311 N ILE B 18 -2.641 4.041 -1.863 1.00 0.42 N ATOM 312 CA ILE B 18 -2.681 3.393 -0.552 1.00 0.44 C ATOM 313 C ILE B 18 -3.831 2.386 -0.477 1.00 0.36 C ATOM 314 O ILE B 18 -3.690 1.326 0.131 1.00 0.40 O ATOM 315 CB ILE B 18 -2.738 4.404 0.626 1.00 0.50 C ATOM 316 CG1 ILE B 18 -4.017 5.244 0.610 1.00 0.44 C ATOM 317 CG2 ILE B 18 -1.514 5.307 0.603 1.00 0.60 C ATOM 318 CD1 ILE B 18 -5.149 4.623 1.392 1.00 0.46 C ATOM 0 H ILE B 18 -2.812 5.046 -1.850 1.00 0.42 H new ATOM 0 HA ILE B 18 -1.740 2.854 -0.442 1.00 0.44 H new ATOM 0 HB ILE B 18 -2.744 3.825 1.549 1.00 0.50 H new ATOM 0 HG12 ILE B 18 -3.800 6.231 1.019 1.00 0.44 H new ATOM 0 HG13 ILE B 18 -4.335 5.390 -0.422 1.00 0.44 H new ATOM 0 HG21 ILE B 18 -1.566 6.011 1.433 1.00 0.60 H new ATOM 0 HG22 ILE B 18 -0.613 4.701 0.697 1.00 0.60 H new ATOM 0 HG23 ILE B 18 -1.485 5.857 -0.338 1.00 0.60 H new ATOM 0 HD11 ILE B 18 -6.025 5.269 1.340 1.00 0.46 H new ATOM 0 HD12 ILE B 18 -5.392 3.648 0.969 1.00 0.46 H new ATOM 0 HD13 ILE B 18 -4.849 4.502 2.433 1.00 0.46 H new ATOM 330 N THR B 19 -4.957 2.702 -1.124 1.00 0.30 N ATOM 331 CA THR B 19 -6.105 1.791 -1.143 1.00 0.29 C ATOM 332 C THR B 19 -5.744 0.512 -1.898 1.00 0.27 C ATOM 333 O THR B 19 -5.993 -0.595 -1.421 1.00 0.31 O ATOM 334 CB THR B 19 -7.346 2.437 -1.801 1.00 0.31 C ATOM 335 OG1 THR B 19 -7.689 3.649 -1.120 1.00 0.32 O ATOM 336 CG2 THR B 19 -8.537 1.491 -1.773 1.00 0.41 C ATOM 0 H THR B 19 -5.098 3.573 -1.637 1.00 0.30 H new ATOM 0 HA THR B 19 -6.353 1.559 -0.107 1.00 0.29 H new ATOM 0 HB THR B 19 -7.098 2.655 -2.840 1.00 0.31 H new ATOM 0 HG1 THR B 19 -6.927 4.265 -1.144 1.00 0.32 H new ATOM 0 HG21 THR B 19 -9.395 1.972 -2.242 1.00 0.41 H new ATOM 0 HG22 THR B 19 -8.290 0.579 -2.317 1.00 0.41 H new ATOM 0 HG23 THR B 19 -8.780 1.243 -0.740 1.00 0.41 H new ATOM 344 N SER B 20 -5.130 0.679 -3.072 1.00 0.29 N ATOM 345 CA SER B 20 -4.704 -0.455 -3.895 1.00 0.33 C ATOM 346 C SER B 20 -3.710 -1.335 -3.138 1.00 0.33 C ATOM 347 O SER B 20 -3.895 -2.549 -3.048 1.00 0.32 O ATOM 348 CB SER B 20 -4.070 0.039 -5.200 1.00 0.44 C ATOM 349 OG SER B 20 -3.577 -1.039 -5.979 1.00 0.52 O ATOM 0 H SER B 20 -4.916 1.592 -3.475 1.00 0.29 H new ATOM 0 HA SER B 20 -5.587 -1.050 -4.130 1.00 0.33 H new ATOM 0 HB2 SER B 20 -4.808 0.598 -5.776 1.00 0.44 H new ATOM 0 HB3 SER B 20 -3.256 0.727 -4.973 1.00 0.44 H new ATOM 0 HG SER B 20 -3.180 -0.691 -6.805 1.00 0.52 H new ATOM 355 N LEU B 21 -2.668 -0.717 -2.580 1.00 0.39 N ATOM 356 CA LEU B 21 -1.662 -1.454 -1.816 1.00 0.46 C ATOM 357 C LEU B 21 -2.292 -2.161 -0.614 1.00 0.43 C ATOM 358 O LEU B 21 -2.012 -3.339 -0.362 1.00 0.46 O ATOM 359 CB LEU B 21 -0.537 -0.522 -1.352 1.00 0.57 C ATOM 360 CG LEU B 21 0.636 -0.369 -2.329 1.00 0.66 C ATOM 361 CD1 LEU B 21 1.273 -1.720 -2.609 1.00 0.72 C ATOM 362 CD2 LEU B 21 0.187 0.287 -3.627 1.00 0.66 C ATOM 0 H LEU B 21 -2.499 0.287 -2.642 1.00 0.39 H new ATOM 0 HA LEU B 21 -1.236 -2.211 -2.475 1.00 0.46 H new ATOM 0 HB2 LEU B 21 -0.960 0.464 -1.162 1.00 0.57 H new ATOM 0 HB3 LEU B 21 -0.151 -0.891 -0.402 1.00 0.57 H new ATOM 0 HG LEU B 21 1.380 0.279 -1.864 1.00 0.66 H new ATOM 0 HD11 LEU B 21 2.103 -1.594 -3.304 1.00 0.72 H new ATOM 0 HD12 LEU B 21 1.642 -2.149 -1.677 1.00 0.72 H new ATOM 0 HD13 LEU B 21 0.532 -2.388 -3.047 1.00 0.72 H new ATOM 0 HD21 LEU B 21 1.039 0.383 -4.300 1.00 0.66 H new ATOM 0 HD22 LEU B 21 -0.581 -0.327 -4.098 1.00 0.66 H new ATOM 0 HD23 LEU B 21 -0.219 1.276 -3.413 1.00 0.66 H new ATOM 374 N ALA B 22 -3.159 -1.454 0.118 1.00 0.42 N ATOM 375 CA ALA B 22 -3.826 -2.050 1.271 1.00 0.47 C ATOM 376 C ALA B 22 -4.618 -3.276 0.854 1.00 0.42 C ATOM 377 O ALA B 22 -4.369 -4.355 1.354 1.00 0.47 O ATOM 378 CB ALA B 22 -4.739 -1.058 1.973 1.00 0.51 C ATOM 0 H ALA B 22 -3.410 -0.483 -0.066 1.00 0.42 H new ATOM 0 HA ALA B 22 -3.049 -2.346 1.975 1.00 0.47 H new ATOM 0 HB1 ALA B 22 -5.216 -1.542 2.825 1.00 0.51 H new ATOM 0 HB2 ALA B 22 -4.153 -0.207 2.320 1.00 0.51 H new ATOM 0 HB3 ALA B 22 -5.504 -0.712 1.278 1.00 0.51 H new ATOM 384 N ILE B 23 -5.545 -3.114 -0.086 1.00 0.35 N ATOM 385 CA ILE B 23 -6.346 -4.244 -0.577 1.00 0.35 C ATOM 386 C ILE B 23 -5.445 -5.363 -1.113 1.00 0.30 C ATOM 387 O ILE B 23 -5.731 -6.535 -0.911 1.00 0.34 O ATOM 388 CB ILE B 23 -7.348 -3.799 -1.670 1.00 0.37 C ATOM 389 CG1 ILE B 23 -8.287 -2.724 -1.118 1.00 0.45 C ATOM 390 CG2 ILE B 23 -8.150 -4.987 -2.188 1.00 0.44 C ATOM 391 CD1 ILE B 23 -9.284 -2.203 -2.132 1.00 0.52 C ATOM 0 H ILE B 23 -5.763 -2.219 -0.524 1.00 0.35 H new ATOM 0 HA ILE B 23 -6.916 -4.627 0.270 1.00 0.35 H new ATOM 0 HB ILE B 23 -6.783 -3.381 -2.503 1.00 0.37 H new ATOM 0 HG12 ILE B 23 -8.830 -3.132 -0.265 1.00 0.45 H new ATOM 0 HG13 ILE B 23 -7.691 -1.890 -0.747 1.00 0.45 H new ATOM 0 HG21 ILE B 23 -8.847 -4.649 -2.955 1.00 0.44 H new ATOM 0 HG22 ILE B 23 -7.472 -5.726 -2.615 1.00 0.44 H new ATOM 0 HG23 ILE B 23 -8.706 -5.437 -1.366 1.00 0.44 H new ATOM 0 HD11 ILE B 23 -9.914 -1.445 -1.667 1.00 0.52 H new ATOM 0 HD12 ILE B 23 -8.750 -1.764 -2.975 1.00 0.52 H new ATOM 0 HD13 ILE B 23 -9.907 -3.025 -2.486 1.00 0.52 H new ATOM 403 N LEU B 24 -4.341 -5.003 -1.765 1.00 0.28 N ATOM 404 CA LEU B 24 -3.403 -6.004 -2.280 1.00 0.31 C ATOM 405 C LEU B 24 -2.857 -6.864 -1.129 1.00 0.36 C ATOM 406 O LEU B 24 -2.812 -8.090 -1.220 1.00 0.38 O ATOM 407 CB LEU B 24 -2.249 -5.322 -3.021 1.00 0.39 C ATOM 408 CG LEU B 24 -1.235 -6.268 -3.668 1.00 0.50 C ATOM 409 CD1 LEU B 24 -1.896 -7.102 -4.754 1.00 0.55 C ATOM 410 CD2 LEU B 24 -0.065 -5.480 -4.236 1.00 0.66 C ATOM 0 H LEU B 24 -4.074 -4.036 -1.949 1.00 0.28 H new ATOM 0 HA LEU B 24 -3.934 -6.649 -2.979 1.00 0.31 H new ATOM 0 HB2 LEU B 24 -2.667 -4.679 -3.796 1.00 0.39 H new ATOM 0 HB3 LEU B 24 -1.721 -4.675 -2.320 1.00 0.39 H new ATOM 0 HG LEU B 24 -0.857 -6.945 -2.902 1.00 0.50 H new ATOM 0 HD11 LEU B 24 -1.158 -7.768 -5.201 1.00 0.55 H new ATOM 0 HD12 LEU B 24 -2.702 -7.693 -4.319 1.00 0.55 H new ATOM 0 HD13 LEU B 24 -2.303 -6.444 -5.521 1.00 0.55 H new ATOM 0 HD21 LEU B 24 0.648 -6.166 -4.693 1.00 0.66 H new ATOM 0 HD22 LEU B 24 -0.429 -4.780 -4.988 1.00 0.66 H new ATOM 0 HD23 LEU B 24 0.425 -4.928 -3.434 1.00 0.66 H new ATOM 422 N VAL B 25 -2.463 -6.205 -0.038 1.00 0.43 N ATOM 423 CA VAL B 25 -1.944 -6.902 1.146 1.00 0.54 C ATOM 424 C VAL B 25 -3.083 -7.524 1.973 1.00 0.57 C ATOM 425 O VAL B 25 -3.019 -8.683 2.386 1.00 0.63 O ATOM 426 CB VAL B 25 -1.148 -5.924 2.043 1.00 0.66 C ATOM 427 CG1 VAL B 25 -0.745 -6.578 3.357 1.00 0.79 C ATOM 428 CG2 VAL B 25 0.078 -5.406 1.306 1.00 0.70 C ATOM 0 H VAL B 25 -2.492 -5.189 0.053 1.00 0.43 H new ATOM 0 HA VAL B 25 -1.288 -7.698 0.794 1.00 0.54 H new ATOM 0 HB VAL B 25 -1.798 -5.081 2.278 1.00 0.66 H new ATOM 0 HG11 VAL B 25 -0.188 -5.864 3.963 1.00 0.79 H new ATOM 0 HG12 VAL B 25 -1.639 -6.892 3.896 1.00 0.79 H new ATOM 0 HG13 VAL B 25 -0.120 -7.447 3.154 1.00 0.79 H new ATOM 0 HG21 VAL B 25 0.627 -4.719 1.951 1.00 0.70 H new ATOM 0 HG22 VAL B 25 0.721 -6.244 1.037 1.00 0.70 H new ATOM 0 HG23 VAL B 25 -0.235 -4.883 0.402 1.00 0.70 H new ATOM 438 N PHE B 26 -4.110 -6.718 2.207 1.00 0.55 N ATOM 439 CA PHE B 26 -5.292 -7.100 2.981 1.00 0.63 C ATOM 440 C PHE B 26 -6.052 -8.265 2.340 1.00 0.59 C ATOM 441 O PHE B 26 -6.339 -9.270 2.986 1.00 0.69 O ATOM 442 CB PHE B 26 -6.215 -5.875 3.095 1.00 0.64 C ATOM 443 CG PHE B 26 -5.747 -4.835 4.087 1.00 0.72 C ATOM 444 CD1 PHE B 26 -4.401 -4.701 4.400 1.00 0.76 C ATOM 445 CD2 PHE B 26 -6.657 -3.994 4.708 1.00 0.81 C ATOM 446 CE1 PHE B 26 -3.974 -3.752 5.308 1.00 0.85 C ATOM 447 CE2 PHE B 26 -6.234 -3.044 5.618 1.00 0.89 C ATOM 448 CZ PHE B 26 -4.891 -2.923 5.918 1.00 0.90 C ATOM 0 H PHE B 26 -4.149 -5.760 1.859 1.00 0.55 H new ATOM 0 HA PHE B 26 -4.966 -7.435 3.966 1.00 0.63 H new ATOM 0 HB2 PHE B 26 -6.305 -5.410 2.113 1.00 0.64 H new ATOM 0 HB3 PHE B 26 -7.212 -6.211 3.381 1.00 0.64 H new ATOM 0 HD1 PHE B 26 -3.677 -5.348 3.927 1.00 0.76 H new ATOM 0 HD2 PHE B 26 -7.709 -4.082 4.478 1.00 0.81 H new ATOM 0 HE1 PHE B 26 -2.923 -3.660 5.540 1.00 0.85 H new ATOM 0 HE2 PHE B 26 -6.954 -2.396 6.095 1.00 0.89 H new ATOM 0 HZ PHE B 26 -4.560 -2.180 6.629 1.00 0.90 H new ATOM 458 N TYR B 27 -6.365 -8.122 1.062 1.00 0.48 N ATOM 459 CA TYR B 27 -7.081 -9.150 0.313 1.00 0.47 C ATOM 460 C TYR B 27 -6.095 -10.098 -0.377 1.00 0.39 C ATOM 461 O TYR B 27 -6.149 -10.281 -1.595 1.00 0.36 O ATOM 462 CB TYR B 27 -7.997 -8.505 -0.737 1.00 0.48 C ATOM 463 CG TYR B 27 -9.182 -7.737 -0.184 1.00 0.60 C ATOM 464 CD1 TYR B 27 -9.027 -6.776 0.808 1.00 0.64 C ATOM 465 CD2 TYR B 27 -10.460 -7.966 -0.678 1.00 0.73 C ATOM 466 CE1 TYR B 27 -10.109 -6.066 1.290 1.00 0.76 C ATOM 467 CE2 TYR B 27 -11.548 -7.263 -0.199 1.00 0.85 C ATOM 468 CZ TYR B 27 -11.367 -6.314 0.784 1.00 0.85 C ATOM 469 OH TYR B 27 -12.449 -5.606 1.259 1.00 0.99 O ATOM 0 H TYR B 27 -6.132 -7.294 0.514 1.00 0.48 H new ATOM 0 HA TYR B 27 -7.689 -9.721 1.015 1.00 0.47 H new ATOM 0 HB2 TYR B 27 -7.400 -7.828 -1.348 1.00 0.48 H new ATOM 0 HB3 TYR B 27 -8.369 -9.287 -1.399 1.00 0.48 H new ATOM 0 HD1 TYR B 27 -8.043 -6.581 1.209 1.00 0.64 H new ATOM 0 HD2 TYR B 27 -10.605 -8.707 -1.450 1.00 0.73 H new ATOM 0 HE1 TYR B 27 -9.970 -5.321 2.059 1.00 0.76 H new ATOM 0 HE2 TYR B 27 -12.535 -7.456 -0.592 1.00 0.85 H new ATOM 0 HH TYR B 27 -13.261 -5.901 0.797 1.00 0.99 H new ATOM 479 N LEU B 28 -5.189 -10.688 0.402 1.00 0.43 N ATOM 480 CA LEU B 28 -4.185 -11.603 -0.137 1.00 0.43 C ATOM 481 C LEU B 28 -4.821 -12.732 -0.957 1.00 0.34 C ATOM 482 O LEU B 28 -5.787 -13.368 -0.531 1.00 0.38 O ATOM 483 CB LEU B 28 -3.322 -12.189 0.992 1.00 0.59 C ATOM 484 CG LEU B 28 -4.043 -13.085 2.008 1.00 0.67 C ATOM 485 CD1 LEU B 28 -3.029 -13.868 2.817 1.00 0.90 C ATOM 486 CD2 LEU B 28 -4.922 -12.266 2.943 1.00 0.77 C ATOM 0 H LEU B 28 -5.130 -10.548 1.411 1.00 0.43 H new ATOM 0 HA LEU B 28 -3.549 -11.024 -0.807 1.00 0.43 H new ATOM 0 HB2 LEU B 28 -2.515 -12.766 0.541 1.00 0.59 H new ATOM 0 HB3 LEU B 28 -2.860 -11.363 1.533 1.00 0.59 H new ATOM 0 HG LEU B 28 -4.682 -13.773 1.455 1.00 0.67 H new ATOM 0 HD11 LEU B 28 -3.548 -14.502 3.536 1.00 0.90 H new ATOM 0 HD12 LEU B 28 -2.433 -14.490 2.149 1.00 0.90 H new ATOM 0 HD13 LEU B 28 -2.375 -13.176 3.349 1.00 0.90 H new ATOM 0 HD21 LEU B 28 -5.419 -12.930 3.650 1.00 0.77 H new ATOM 0 HD22 LEU B 28 -4.306 -11.551 3.488 1.00 0.77 H new ATOM 0 HD23 LEU B 28 -5.672 -11.730 2.361 1.00 0.77 H new ATOM 498 N PRO B 29 -4.288 -12.987 -2.165 1.00 0.30 N ATOM 499 CA PRO B 29 -4.807 -14.037 -3.054 1.00 0.28 C ATOM 500 C PRO B 29 -4.624 -15.444 -2.481 1.00 0.33 C ATOM 501 O PRO B 29 -3.519 -15.838 -2.105 1.00 0.44 O ATOM 502 CB PRO B 29 -3.981 -13.867 -4.334 1.00 0.39 C ATOM 503 CG PRO B 29 -2.746 -13.149 -3.910 1.00 0.46 C ATOM 504 CD PRO B 29 -3.151 -12.267 -2.762 1.00 0.40 C ATOM 0 HA PRO B 29 -5.882 -13.937 -3.207 1.00 0.28 H new ATOM 0 HB2 PRO B 29 -3.742 -14.833 -4.779 1.00 0.39 H new ATOM 0 HB3 PRO B 29 -4.530 -13.297 -5.084 1.00 0.39 H new ATOM 0 HG2 PRO B 29 -1.971 -13.853 -3.606 1.00 0.46 H new ATOM 0 HG3 PRO B 29 -2.337 -12.559 -4.730 1.00 0.46 H new ATOM 0 HD2 PRO B 29 -2.338 -12.137 -2.048 1.00 0.40 H new ATOM 0 HD3 PRO B 29 -3.439 -11.272 -3.101 1.00 0.40 H new ATOM 512 N SER B 30 -5.712 -16.202 -2.430 1.00 0.39 N ATOM 513 CA SER B 30 -5.668 -17.569 -1.915 1.00 0.54 C ATOM 514 C SER B 30 -5.111 -18.527 -2.964 1.00 0.55 C ATOM 515 O SER B 30 -4.247 -19.353 -2.668 1.00 0.67 O ATOM 516 CB SER B 30 -7.062 -18.027 -1.478 1.00 0.68 C ATOM 517 OG SER B 30 -7.035 -19.357 -0.984 1.00 0.84 O ATOM 0 H SER B 30 -6.635 -15.896 -2.738 1.00 0.39 H new ATOM 0 HA SER B 30 -5.007 -17.579 -1.048 1.00 0.54 H new ATOM 0 HB2 SER B 30 -7.442 -17.358 -0.706 1.00 0.68 H new ATOM 0 HB3 SER B 30 -7.749 -17.964 -2.322 1.00 0.68 H new ATOM 0 HG SER B 30 -7.938 -19.623 -0.711 1.00 0.84 H new ATOM 523 N ASP B 31 -5.610 -18.417 -4.191 1.00 0.53 N ATOM 524 CA ASP B 31 -5.149 -19.283 -5.275 1.00 0.64 C ATOM 525 C ASP B 31 -4.214 -18.529 -6.241 1.00 0.61 C ATOM 526 O ASP B 31 -3.833 -17.382 -5.995 1.00 0.61 O ATOM 527 CB ASP B 31 -6.346 -19.872 -6.032 1.00 0.75 C ATOM 528 CG ASP B 31 -6.061 -21.264 -6.574 1.00 0.93 C ATOM 529 OD1 ASP B 31 -5.096 -21.414 -7.359 1.00 0.94 O ATOM 530 OD2 ASP B 31 -6.796 -22.205 -6.209 1.00 1.15 O ATOM 0 H ASP B 31 -6.327 -17.744 -4.460 1.00 0.53 H new ATOM 0 HA ASP B 31 -4.577 -20.098 -4.832 1.00 0.64 H new ATOM 0 HB2 ASP B 31 -7.208 -19.914 -5.367 1.00 0.75 H new ATOM 0 HB3 ASP B 31 -6.612 -19.211 -6.857 1.00 0.75 H new ATOM 535 N CYS B 32 -3.845 -19.192 -7.335 1.00 0.73 N ATOM 536 CA CYS B 32 -2.948 -18.614 -8.341 1.00 0.86 C ATOM 537 C CYS B 32 -3.691 -17.675 -9.295 1.00 0.87 C ATOM 538 O CYS B 32 -4.737 -18.029 -9.837 1.00 0.89 O ATOM 539 CB CYS B 32 -2.278 -19.730 -9.146 1.00 1.04 C ATOM 540 SG CYS B 32 -1.463 -20.989 -8.132 1.00 1.23 S ATOM 0 H CYS B 32 -4.155 -20.139 -7.551 1.00 0.73 H new ATOM 0 HA CYS B 32 -2.194 -18.031 -7.812 1.00 0.86 H new ATOM 0 HB2 CYS B 32 -3.029 -20.213 -9.771 1.00 1.04 H new ATOM 0 HB3 CYS B 32 -1.542 -19.287 -9.817 1.00 1.04 H new ATOM 0 HG CYS B 32 -0.929 -21.889 -8.904 1.00 1.23 H new ATOM 546 N GLY B 33 -3.137 -16.477 -9.502 1.00 0.98 N ATOM 547 CA GLY B 33 -3.754 -15.499 -10.397 1.00 1.11 C ATOM 548 C GLY B 33 -5.158 -15.112 -9.959 1.00 1.01 C ATOM 549 O GLY B 33 -6.055 -14.945 -10.783 1.00 1.15 O ATOM 0 H GLY B 33 -2.270 -16.164 -9.065 1.00 0.98 H new ATOM 0 HA2 GLY B 33 -3.131 -14.606 -10.439 1.00 1.11 H new ATOM 0 HA3 GLY B 33 -3.792 -15.908 -11.406 1.00 1.11 H new ATOM 553 N GLU B 34 -5.343 -14.993 -8.653 1.00 0.82 N ATOM 554 CA GLU B 34 -6.637 -14.650 -8.077 1.00 0.76 C ATOM 555 C GLU B 34 -6.938 -13.150 -8.182 1.00 0.89 C ATOM 556 O GLU B 34 -8.020 -12.753 -8.619 1.00 1.04 O ATOM 557 CB GLU B 34 -6.651 -15.097 -6.618 1.00 0.55 C ATOM 558 CG GLU B 34 -7.979 -14.906 -5.913 1.00 0.58 C ATOM 559 CD GLU B 34 -7.928 -15.417 -4.492 1.00 0.48 C ATOM 560 OE1 GLU B 34 -7.729 -16.636 -4.307 1.00 0.50 O ATOM 561 OE2 GLU B 34 -8.042 -14.594 -3.558 1.00 0.51 O ATOM 0 H GLU B 34 -4.604 -15.131 -7.964 1.00 0.82 H new ATOM 0 HA GLU B 34 -7.417 -15.164 -8.639 1.00 0.76 H new ATOM 0 HB2 GLU B 34 -6.378 -16.151 -6.572 1.00 0.55 H new ATOM 0 HB3 GLU B 34 -5.884 -14.545 -6.075 1.00 0.55 H new ATOM 0 HG2 GLU B 34 -8.243 -13.848 -5.912 1.00 0.58 H new ATOM 0 HG3 GLU B 34 -8.762 -15.429 -6.461 1.00 0.58 H new ATOM 568 N LYS B 35 -5.976 -12.320 -7.778 1.00 0.91 N ATOM 569 CA LYS B 35 -6.143 -10.865 -7.827 1.00 1.06 C ATOM 570 C LYS B 35 -4.905 -10.194 -8.431 1.00 1.26 C ATOM 571 O LYS B 35 -4.964 -8.976 -8.709 1.00 1.52 O ATOM 572 CB LYS B 35 -6.397 -10.303 -6.421 1.00 0.92 C ATOM 573 CG LYS B 35 -7.455 -11.062 -5.631 1.00 0.76 C ATOM 574 CD LYS B 35 -7.858 -10.316 -4.370 1.00 0.70 C ATOM 575 CE LYS B 35 -8.696 -11.187 -3.446 1.00 0.68 C ATOM 576 NZ LYS B 35 -7.870 -12.204 -2.736 1.00 0.54 N ATOM 577 OXT LYS B 35 -3.884 -10.896 -8.612 1.00 1.28 O ATOM 0 H LYS B 35 -5.074 -12.628 -7.414 1.00 0.91 H new ATOM 0 HA LYS B 35 -7.005 -10.650 -8.459 1.00 1.06 H new ATOM 0 HB2 LYS B 35 -5.462 -10.316 -5.861 1.00 0.92 H new ATOM 0 HB3 LYS B 35 -6.702 -9.260 -6.508 1.00 0.92 H new ATOM 0 HG2 LYS B 35 -8.333 -11.219 -6.257 1.00 0.76 H new ATOM 0 HG3 LYS B 35 -7.073 -12.047 -5.364 1.00 0.76 H new ATOM 0 HD2 LYS B 35 -6.964 -9.981 -3.844 1.00 0.70 H new ATOM 0 HD3 LYS B 35 -8.422 -9.423 -4.640 1.00 0.70 H new ATOM 0 HE2 LYS B 35 -9.203 -10.557 -2.715 1.00 0.68 H new ATOM 0 HE3 LYS B 35 -9.471 -11.689 -4.025 1.00 0.68 H new ATOM 0 HZ1 LYS B 35 -8.341 -12.477 -1.850 1.00 0.54 H new ATOM 0 HZ2 LYS B 35 -7.757 -13.043 -3.340 1.00 0.54 H new ATOM 0 HZ3 LYS B 35 -6.935 -11.803 -2.522 1.00 0.54 H new TER 591 LYS B 35