USER MOD reduce.3.24.130724 H: found=0, std=0, add=775, rem=0, adj=23 USER MOD reduce.3.24.130724 removed 770 hydrogens (30 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 NoAdj-H: A 39 HIS HE2 : A 39 HIS NE2 : A 95 HEMFE :(H bumps) USER MOD NoAdj-H: A 63 HIS HE2 : A 63 HIS NE2 : A 95 HEMFE :(H bumps) USER MOD Set 1.1: A 21 THR OG1 : rot -7:sc= 0.318 USER MOD Set 1.2: A 33 THR OG1 : rot -80:sc= -0.306 USER MOD Set 2.1: A 26 HIS :FLIP+bothHN:sc= 0.0953 F(o=0.52,f=2.6) USER MOD Set 2.2: A 30 TYR OH : rot -123:sc= 0.837 USER MOD Set 2.3: A 71 SER OG : rot -99:sc= 1.67 USER MOD Set 3.1: A 5 LYS NZ :NH3+ 169:sc= 0.0013 (180deg=0) USER MOD Set 3.2: A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 ASP N :NH3+ 128:sc= 1.11 (180deg=0.427) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot -95:sc= 0.089 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ -113:sc= 0.0642 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -2.79 K(o=-2.8,f=-3.8) USER MOD Single : A 16 ASN : amide:sc= -0.798 X(o=-0.8,f=-0.61) USER MOD Single : A 17 HIS :FLIP no HD1:sc= -0.308 F(o=-1.1,f=-0.31) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.355 X(o=-0.36,f=-0.3) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -1.55 K(o=-1.6,f=-3.2) USER MOD Single : A 55 THR OG1 : rot 97:sc= 1.24 USER MOD Single : A 57 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 64 SER OG : rot 180:sc= 0.0109 USER MOD Single : A 65 THR OG1 : rot 180:sc= 0 USER MOD Single : A 72 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 73 THR OG1 : rot -27:sc= -0.061 USER MOD Single : A 80 HIS : no HD1:sc= -0.43 K(o=-0.43,f=-1.3) USER MOD Single : A 85 SER OG : rot 180:sc= 0 USER MOD Single : A 86 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 88 SER OG : rot 180:sc= 0 USER MOD Single : A 89 LYS NZ :NH3+ -163:sc= 0.62 (180deg=0.466) USER MOD Single : A 91 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 93 THR OG1 : rot 180:sc=-0.00366 USER MOD Single : A 95 HEM CMA :methyl 150:sc= -0.494 (180deg=-0.494) USER MOD Single : A 95 HEM CMB :methyl 150:sc= -7.83! (180deg=-7.83!) USER MOD Single : A 95 HEM CMC :methyl 150:sc= -6.76! (180deg=-6.76!) USER MOD Single : A 95 HEM CMD :methyl -30:sc= -0.0336 (180deg=-0.123) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -25.779 3.873 4.948 1.00 13.72 N ATOM 2 CA ASP A 1 -25.165 2.534 4.927 1.00 12.26 C ATOM 3 C ASP A 1 -24.911 2.204 3.473 1.00 12.03 C ATOM 4 O ASP A 1 -25.718 2.609 2.641 1.00 13.37 O ATOM 5 CB ASP A 1 -26.090 1.514 5.598 1.00 12.62 C ATOM 6 CG ASP A 1 -26.434 2.014 6.994 1.00 13.11 C ATOM 7 OD1 ASP A 1 -27.058 3.099 7.031 1.00 14.05 O ATOM 8 OD2 ASP A 1 -25.966 1.398 7.970 1.00 12.76 O ATOM 0 H1 ASP A 1 -26.656 3.844 5.506 1.00 13.72 H new ATOM 0 H2 ASP A 1 -25.118 4.551 5.378 1.00 13.72 H new ATOM 0 H3 ASP A 1 -25.997 4.170 3.975 1.00 13.72 H new ATOM 0 HA ASP A 1 -24.229 2.507 5.486 1.00 12.26 H new ATOM 0 HB2 ASP A 1 -26.998 1.382 5.009 1.00 12.62 H new ATOM 0 HB3 ASP A 1 -25.602 0.541 5.654 1.00 12.62 H new ATOM 15 N LYS A 2 -23.772 1.604 3.122 1.00 10.67 N ATOM 16 CA LYS A 2 -23.471 1.366 1.719 1.00 10.75 C ATOM 17 C LYS A 2 -22.541 0.168 1.591 1.00 8.93 C ATOM 18 O LYS A 2 -22.333 -0.550 2.566 1.00 8.13 O ATOM 19 CB LYS A 2 -22.924 2.645 1.052 1.00 11.75 C ATOM 20 CG LYS A 2 -21.544 3.092 1.551 1.00 11.74 C ATOM 21 CD LYS A 2 -21.080 4.323 0.766 1.00 13.11 C ATOM 22 CE LYS A 2 -19.692 4.738 1.262 1.00 13.35 C ATOM 23 NZ LYS A 2 -18.958 5.542 0.259 1.00 14.56 N ATOM 0 H LYS A 2 -23.060 1.282 3.778 1.00 10.67 H new ATOM 0 HA LYS A 2 -24.385 1.118 1.179 1.00 10.75 H new ATOM 0 HB2 LYS A 2 -22.870 2.482 -0.024 1.00 11.75 H new ATOM 0 HB3 LYS A 2 -23.634 3.456 1.216 1.00 11.75 H new ATOM 0 HG2 LYS A 2 -21.590 3.324 2.615 1.00 11.74 H new ATOM 0 HG3 LYS A 2 -20.825 2.282 1.432 1.00 11.74 H new ATOM 0 HD2 LYS A 2 -21.047 4.099 -0.300 1.00 13.11 H new ATOM 0 HD3 LYS A 2 -21.787 5.142 0.898 1.00 13.11 H new ATOM 0 HE2 LYS A 2 -19.794 5.313 2.182 1.00 13.35 H new ATOM 0 HE3 LYS A 2 -19.113 3.847 1.505 1.00 13.35 H new ATOM 0 HZ1 LYS A 2 -18.024 5.801 0.637 1.00 14.56 H new ATOM 0 HZ2 LYS A 2 -18.837 4.985 -0.611 1.00 14.56 H new ATOM 0 HZ3 LYS A 2 -19.496 6.406 0.045 1.00 14.56 H new ATOM 37 N ASP A 3 -22.028 -0.043 0.380 1.00 8.71 N ATOM 38 CA ASP A 3 -21.032 -1.057 0.079 1.00 7.32 C ATOM 39 C ASP A 3 -19.734 -0.765 0.838 1.00 6.32 C ATOM 40 O ASP A 3 -19.656 0.148 1.661 1.00 7.11 O ATOM 41 CB ASP A 3 -20.793 -1.090 -1.442 1.00 7.89 C ATOM 42 CG ASP A 3 -20.538 -2.506 -1.961 1.00 8.07 C ATOM 43 OD1 ASP A 3 -19.993 -3.316 -1.179 1.00 7.40 O ATOM 44 OD2 ASP A 3 -20.894 -2.753 -3.131 1.00 9.39 O ATOM 0 H ASP A 3 -22.304 0.503 -0.436 1.00 8.71 H new ATOM 0 HA ASP A 3 -21.390 -2.035 0.400 1.00 7.32 H new ATOM 0 HB2 ASP A 3 -21.659 -0.669 -1.952 1.00 7.89 H new ATOM 0 HB3 ASP A 3 -19.940 -0.457 -1.687 1.00 7.89 H new ATOM 49 N VAL A 4 -18.691 -1.536 0.562 1.00 4.79 N ATOM 50 CA VAL A 4 -17.414 -1.403 1.214 1.00 3.95 C ATOM 51 C VAL A 4 -16.552 -0.470 0.360 1.00 3.01 C ATOM 52 O VAL A 4 -16.938 0.653 0.044 1.00 3.46 O ATOM 53 CB VAL A 4 -16.846 -2.817 1.441 1.00 3.60 C ATOM 54 CG1 VAL A 4 -15.715 -2.797 2.479 1.00 3.71 C ATOM 55 CG2 VAL A 4 -17.922 -3.811 1.896 1.00 4.59 C ATOM 0 H VAL A 4 -18.718 -2.281 -0.134 1.00 4.79 H new ATOM 0 HA VAL A 4 -17.466 -0.945 2.202 1.00 3.95 H new ATOM 0 HB VAL A 4 -16.457 -3.147 0.478 1.00 3.60 H new ATOM 0 HG11 VAL A 4 -15.332 -3.808 2.620 1.00 3.71 H new ATOM 0 HG12 VAL A 4 -14.911 -2.150 2.128 1.00 3.71 H new ATOM 0 HG13 VAL A 4 -16.098 -2.419 3.427 1.00 3.71 H new ATOM 0 HG21 VAL A 4 -17.472 -4.793 2.042 1.00 4.59 H new ATOM 0 HG22 VAL A 4 -18.360 -3.469 2.834 1.00 4.59 H new ATOM 0 HG23 VAL A 4 -18.700 -3.878 1.136 1.00 4.59 H new ATOM 65 N LYS A 5 -15.352 -0.923 0.021 1.00 2.06 N ATOM 66 CA LYS A 5 -14.347 -0.141 -0.665 1.00 1.16 C ATOM 67 C LYS A 5 -14.159 -0.680 -2.063 1.00 1.29 C ATOM 68 O LYS A 5 -14.531 0.007 -3.000 1.00 2.20 O ATOM 69 CB LYS A 5 -13.077 -0.163 0.162 1.00 0.86 C ATOM 70 CG LYS A 5 -13.310 0.518 1.518 1.00 1.87 C ATOM 71 CD LYS A 5 -13.505 2.032 1.349 1.00 1.88 C ATOM 72 CE LYS A 5 -12.729 2.780 2.438 1.00 3.44 C ATOM 73 NZ LYS A 5 -11.937 3.889 1.870 1.00 4.57 N ATOM 0 H LYS A 5 -15.048 -1.875 0.225 1.00 2.06 H new ATOM 0 HA LYS A 5 -14.652 0.900 -0.772 1.00 1.16 H new ATOM 0 HB2 LYS A 5 -12.753 -1.192 0.316 1.00 0.86 H new ATOM 0 HB3 LYS A 5 -12.277 0.346 -0.375 1.00 0.86 H new ATOM 0 HG2 LYS A 5 -14.188 0.086 1.999 1.00 1.87 H new ATOM 0 HG3 LYS A 5 -12.461 0.328 2.175 1.00 1.87 H new ATOM 0 HD2 LYS A 5 -13.160 2.345 0.364 1.00 1.88 H new ATOM 0 HD3 LYS A 5 -14.565 2.280 1.409 1.00 1.88 H new ATOM 0 HE2 LYS A 5 -13.425 3.171 3.180 1.00 3.44 H new ATOM 0 HE3 LYS A 5 -12.067 2.087 2.957 1.00 3.44 H new ATOM 0 HZ1 LYS A 5 -11.575 4.487 2.640 1.00 4.57 H new ATOM 0 HZ2 LYS A 5 -11.139 3.503 1.327 1.00 4.57 H new ATOM 0 HZ3 LYS A 5 -12.539 4.460 1.243 1.00 4.57 H new ATOM 87 N TYR A 6 -13.637 -1.910 -2.149 1.00 0.89 N ATOM 88 CA TYR A 6 -13.474 -2.712 -3.347 1.00 0.77 C ATOM 89 C TYR A 6 -13.038 -1.837 -4.518 1.00 0.63 C ATOM 90 O TYR A 6 -13.870 -1.315 -5.250 1.00 0.75 O ATOM 91 CB TYR A 6 -14.760 -3.498 -3.625 1.00 0.94 C ATOM 92 CG TYR A 6 -15.018 -4.717 -2.745 1.00 1.08 C ATOM 93 CD1 TYR A 6 -15.072 -4.614 -1.342 1.00 2.25 C ATOM 94 CD2 TYR A 6 -15.267 -5.965 -3.342 1.00 1.88 C ATOM 95 CE1 TYR A 6 -15.418 -5.722 -0.548 1.00 2.49 C ATOM 96 CE2 TYR A 6 -15.593 -7.088 -2.562 1.00 2.13 C ATOM 97 CZ TYR A 6 -15.708 -6.963 -1.162 1.00 1.82 C ATOM 98 OH TYR A 6 -16.166 -8.018 -0.431 1.00 2.33 O ATOM 0 H TYR A 6 -13.297 -2.396 -1.320 1.00 0.89 H new ATOM 0 HA TYR A 6 -12.680 -3.444 -3.200 1.00 0.77 H new ATOM 0 HB2 TYR A 6 -15.605 -2.817 -3.521 1.00 0.94 H new ATOM 0 HB3 TYR A 6 -14.741 -3.826 -4.664 1.00 0.94 H new ATOM 0 HD1 TYR A 6 -14.844 -3.670 -0.869 1.00 2.25 H new ATOM 0 HD2 TYR A 6 -15.207 -6.062 -4.416 1.00 1.88 H new ATOM 0 HE1 TYR A 6 -15.462 -5.626 0.527 1.00 2.49 H new ATOM 0 HE2 TYR A 6 -15.755 -8.046 -3.034 1.00 2.13 H new ATOM 0 HH TYR A 6 -16.311 -8.787 -1.021 1.00 2.33 H new ATOM 108 N TYR A 7 -11.730 -1.661 -4.709 1.00 0.45 N ATOM 109 CA TYR A 7 -11.209 -0.804 -5.733 1.00 0.39 C ATOM 110 C TYR A 7 -10.549 -1.670 -6.797 1.00 0.40 C ATOM 111 O TYR A 7 -10.018 -2.742 -6.504 1.00 0.47 O ATOM 112 CB TYR A 7 -10.217 0.121 -5.043 1.00 0.35 C ATOM 113 CG TYR A 7 -10.857 1.219 -4.223 1.00 0.41 C ATOM 114 CD1 TYR A 7 -11.641 2.194 -4.865 1.00 1.85 C ATOM 115 CD2 TYR A 7 -10.664 1.276 -2.832 1.00 1.58 C ATOM 116 CE1 TYR A 7 -12.219 3.240 -4.126 1.00 1.90 C ATOM 117 CE2 TYR A 7 -11.246 2.314 -2.085 1.00 1.63 C ATOM 118 CZ TYR A 7 -12.024 3.302 -2.730 1.00 0.69 C ATOM 119 OH TYR A 7 -12.527 4.346 -2.014 1.00 0.86 O ATOM 0 H TYR A 7 -11.013 -2.118 -4.146 1.00 0.45 H new ATOM 0 HA TYR A 7 -11.976 -0.210 -6.231 1.00 0.39 H new ATOM 0 HB2 TYR A 7 -9.574 -0.474 -4.394 1.00 0.35 H new ATOM 0 HB3 TYR A 7 -9.575 0.575 -5.798 1.00 0.35 H new ATOM 0 HD1 TYR A 7 -11.800 2.139 -5.932 1.00 1.85 H new ATOM 0 HD2 TYR A 7 -10.069 0.522 -2.338 1.00 1.58 H new ATOM 0 HE1 TYR A 7 -12.810 3.994 -4.625 1.00 1.90 H new ATOM 0 HE2 TYR A 7 -11.099 2.357 -1.016 1.00 1.63 H new ATOM 0 HH TYR A 7 -12.303 4.231 -1.067 1.00 0.86 H new ATOM 129 N THR A 8 -10.604 -1.203 -8.037 1.00 0.50 N ATOM 130 CA THR A 8 -10.038 -1.875 -9.193 1.00 0.62 C ATOM 131 C THR A 8 -8.596 -1.434 -9.338 1.00 0.62 C ATOM 132 O THR A 8 -8.278 -0.305 -8.977 1.00 0.56 O ATOM 133 CB THR A 8 -10.843 -1.441 -10.427 1.00 0.77 C ATOM 134 OG1 THR A 8 -11.134 -0.058 -10.337 1.00 0.77 O ATOM 135 CG2 THR A 8 -12.155 -2.222 -10.488 1.00 1.00 C ATOM 0 H THR A 8 -11.058 -0.320 -8.270 1.00 0.50 H new ATOM 0 HA THR A 8 -10.078 -2.959 -9.085 1.00 0.62 H new ATOM 0 HB THR A 8 -10.257 -1.640 -11.324 1.00 0.77 H new ATOM 0 HG1 THR A 8 -12.024 0.064 -9.945 1.00 0.77 H new ATOM 0 HG21 THR A 8 -12.723 -1.911 -11.365 1.00 1.00 H new ATOM 0 HG22 THR A 8 -11.941 -3.289 -10.554 1.00 1.00 H new ATOM 0 HG23 THR A 8 -12.738 -2.024 -9.589 1.00 1.00 H new ATOM 143 N LEU A 9 -7.725 -2.277 -9.900 1.00 0.75 N ATOM 144 CA LEU A 9 -6.306 -1.952 -10.031 1.00 0.82 C ATOM 145 C LEU A 9 -6.131 -0.585 -10.674 1.00 0.81 C ATOM 146 O LEU A 9 -5.369 0.227 -10.159 1.00 0.73 O ATOM 147 CB LEU A 9 -5.521 -2.997 -10.828 1.00 1.04 C ATOM 148 CG LEU A 9 -5.586 -4.420 -10.264 1.00 1.12 C ATOM 149 CD1 LEU A 9 -5.499 -4.435 -8.737 1.00 1.23 C ATOM 150 CD2 LEU A 9 -6.857 -5.128 -10.724 1.00 1.19 C ATOM 0 H LEU A 9 -7.981 -3.192 -10.272 1.00 0.75 H new ATOM 0 HA LEU A 9 -5.900 -1.945 -9.020 1.00 0.82 H new ATOM 0 HB2 LEU A 9 -5.896 -3.010 -11.851 1.00 1.04 H new ATOM 0 HB3 LEU A 9 -4.477 -2.688 -10.875 1.00 1.04 H new ATOM 0 HG LEU A 9 -4.720 -4.957 -10.652 1.00 1.12 H new ATOM 0 HD11 LEU A 9 -5.549 -5.464 -8.380 1.00 1.23 H new ATOM 0 HD12 LEU A 9 -4.557 -3.987 -8.422 1.00 1.23 H new ATOM 0 HD13 LEU A 9 -6.329 -3.865 -8.320 1.00 1.23 H new ATOM 0 HD21 LEU A 9 -6.881 -6.137 -10.311 1.00 1.19 H new ATOM 0 HD22 LEU A 9 -7.729 -4.573 -10.377 1.00 1.19 H new ATOM 0 HD23 LEU A 9 -6.870 -5.181 -11.813 1.00 1.19 H new ATOM 162 N GLU A 10 -6.846 -0.322 -11.770 1.00 0.96 N ATOM 163 CA GLU A 10 -6.804 0.962 -12.457 1.00 1.04 C ATOM 164 C GLU A 10 -7.062 2.138 -11.519 1.00 0.87 C ATOM 165 O GLU A 10 -6.444 3.191 -11.698 1.00 0.86 O ATOM 166 CB GLU A 10 -7.847 0.985 -13.581 1.00 1.25 C ATOM 167 CG GLU A 10 -7.260 0.537 -14.923 1.00 1.96 C ATOM 168 CD GLU A 10 -7.842 -0.805 -15.350 1.00 3.22 C ATOM 169 OE1 GLU A 10 -7.559 -1.784 -14.624 1.00 4.56 O ATOM 170 OE2 GLU A 10 -8.561 -0.816 -16.372 1.00 3.60 O ATOM 0 H GLU A 10 -7.472 -1.000 -12.205 1.00 0.96 H new ATOM 0 HA GLU A 10 -5.798 1.072 -12.862 1.00 1.04 H new ATOM 0 HB2 GLU A 10 -8.680 0.334 -13.315 1.00 1.25 H new ATOM 0 HB3 GLU A 10 -8.249 1.993 -13.681 1.00 1.25 H new ATOM 0 HG2 GLU A 10 -7.470 1.288 -15.685 1.00 1.96 H new ATOM 0 HG3 GLU A 10 -6.176 0.459 -14.842 1.00 1.96 H new ATOM 177 N GLU A 11 -7.960 1.969 -10.547 1.00 0.80 N ATOM 178 CA GLU A 11 -8.213 2.970 -9.528 1.00 0.72 C ATOM 179 C GLU A 11 -7.011 3.091 -8.603 1.00 0.54 C ATOM 180 O GLU A 11 -6.550 4.197 -8.367 1.00 0.54 O ATOM 181 CB GLU A 11 -9.483 2.654 -8.725 1.00 0.72 C ATOM 182 CG GLU A 11 -9.761 3.753 -7.693 1.00 1.11 C ATOM 183 CD GLU A 11 -9.783 5.137 -8.353 1.00 1.40 C ATOM 184 OE1 GLU A 11 -10.461 5.252 -9.398 1.00 2.12 O ATOM 185 OE2 GLU A 11 -9.089 6.047 -7.857 1.00 2.40 O ATOM 0 H GLU A 11 -8.530 1.129 -10.450 1.00 0.80 H new ATOM 0 HA GLU A 11 -8.374 3.925 -10.029 1.00 0.72 H new ATOM 0 HB2 GLU A 11 -10.333 2.560 -9.401 1.00 0.72 H new ATOM 0 HB3 GLU A 11 -9.370 1.695 -8.220 1.00 0.72 H new ATOM 0 HG2 GLU A 11 -10.717 3.564 -7.205 1.00 1.11 H new ATOM 0 HG3 GLU A 11 -8.996 3.729 -6.917 1.00 1.11 H new ATOM 192 N ILE A 12 -6.434 2.000 -8.092 1.00 0.43 N ATOM 193 CA ILE A 12 -5.249 2.144 -7.251 1.00 0.36 C ATOM 194 C ILE A 12 -4.105 2.832 -8.025 1.00 0.40 C ATOM 195 O ILE A 12 -3.306 3.578 -7.454 1.00 0.44 O ATOM 196 CB ILE A 12 -4.843 0.772 -6.678 1.00 0.48 C ATOM 197 CG1 ILE A 12 -5.994 0.235 -5.811 1.00 0.45 C ATOM 198 CG2 ILE A 12 -3.556 0.887 -5.849 1.00 0.64 C ATOM 199 CD1 ILE A 12 -6.812 -0.860 -6.479 1.00 0.65 C ATOM 0 H ILE A 12 -6.754 1.043 -8.239 1.00 0.43 H new ATOM 0 HA ILE A 12 -5.480 2.793 -6.407 1.00 0.36 H new ATOM 0 HB ILE A 12 -4.648 0.082 -7.499 1.00 0.48 H new ATOM 0 HG12 ILE A 12 -5.583 -0.150 -4.878 1.00 0.45 H new ATOM 0 HG13 ILE A 12 -6.656 1.061 -5.551 1.00 0.45 H new ATOM 0 HG21 ILE A 12 -3.288 -0.093 -5.455 1.00 0.64 H new ATOM 0 HG22 ILE A 12 -2.748 1.257 -6.481 1.00 0.64 H new ATOM 0 HG23 ILE A 12 -3.716 1.579 -5.022 1.00 0.64 H new ATOM 0 HD11 ILE A 12 -7.604 -1.186 -5.804 1.00 0.65 H new ATOM 0 HD12 ILE A 12 -7.254 -0.475 -7.398 1.00 0.65 H new ATOM 0 HD13 ILE A 12 -6.165 -1.705 -6.714 1.00 0.65 H new ATOM 211 N LYS A 13 -4.061 2.667 -9.351 1.00 0.43 N ATOM 212 CA LYS A 13 -3.084 3.293 -10.247 1.00 0.52 C ATOM 213 C LYS A 13 -3.461 4.736 -10.605 1.00 0.60 C ATOM 214 O LYS A 13 -2.831 5.346 -11.463 1.00 0.91 O ATOM 215 CB LYS A 13 -2.912 2.397 -11.486 1.00 0.69 C ATOM 216 CG LYS A 13 -2.112 1.155 -11.059 1.00 1.21 C ATOM 217 CD LYS A 13 -2.600 -0.192 -11.593 1.00 1.30 C ATOM 218 CE LYS A 13 -1.976 -0.609 -12.921 1.00 1.57 C ATOM 219 NZ LYS A 13 -1.936 -2.085 -13.030 1.00 2.51 N ATOM 0 H LYS A 13 -4.727 2.074 -9.846 1.00 0.43 H new ATOM 0 HA LYS A 13 -2.125 3.375 -9.735 1.00 0.52 H new ATOM 0 HB2 LYS A 13 -3.884 2.107 -11.886 1.00 0.69 H new ATOM 0 HB3 LYS A 13 -2.390 2.935 -12.277 1.00 0.69 H new ATOM 0 HG2 LYS A 13 -1.077 1.292 -11.374 1.00 1.21 H new ATOM 0 HG3 LYS A 13 -2.110 1.109 -9.970 1.00 1.21 H new ATOM 0 HD2 LYS A 13 -2.390 -0.961 -10.850 1.00 1.30 H new ATOM 0 HD3 LYS A 13 -3.683 -0.151 -11.712 1.00 1.30 H new ATOM 0 HE2 LYS A 13 -2.551 -0.192 -13.748 1.00 1.57 H new ATOM 0 HE3 LYS A 13 -0.967 -0.204 -12.999 1.00 1.57 H new ATOM 0 HZ1 LYS A 13 -1.509 -2.355 -13.939 1.00 2.51 H new ATOM 0 HZ2 LYS A 13 -1.368 -2.475 -12.251 1.00 2.51 H new ATOM 0 HZ3 LYS A 13 -2.903 -2.463 -12.976 1.00 2.51 H new ATOM 233 N LYS A 14 -4.454 5.303 -9.925 1.00 0.55 N ATOM 234 CA LYS A 14 -4.932 6.676 -10.039 1.00 0.61 C ATOM 235 C LYS A 14 -4.673 7.444 -8.744 1.00 0.57 C ATOM 236 O LYS A 14 -5.112 8.581 -8.597 1.00 0.80 O ATOM 237 CB LYS A 14 -6.424 6.640 -10.424 1.00 0.77 C ATOM 238 CG LYS A 14 -6.580 7.020 -11.897 1.00 1.61 C ATOM 239 CD LYS A 14 -7.769 6.319 -12.565 1.00 2.52 C ATOM 240 CE LYS A 14 -7.474 6.269 -14.065 1.00 3.96 C ATOM 241 NZ LYS A 14 -6.673 5.070 -14.406 1.00 5.68 N ATOM 0 H LYS A 14 -4.983 4.776 -9.230 1.00 0.55 H new ATOM 0 HA LYS A 14 -4.389 7.209 -10.819 1.00 0.61 H new ATOM 0 HB2 LYS A 14 -6.832 5.644 -10.249 1.00 0.77 H new ATOM 0 HB3 LYS A 14 -6.989 7.330 -9.798 1.00 0.77 H new ATOM 0 HG2 LYS A 14 -6.707 8.099 -11.978 1.00 1.61 H new ATOM 0 HG3 LYS A 14 -5.665 6.766 -12.433 1.00 1.61 H new ATOM 0 HD2 LYS A 14 -7.899 5.314 -12.164 1.00 2.52 H new ATOM 0 HD3 LYS A 14 -8.695 6.861 -12.372 1.00 2.52 H new ATOM 0 HE2 LYS A 14 -8.410 6.257 -14.624 1.00 3.96 H new ATOM 0 HE3 LYS A 14 -6.936 7.168 -14.364 1.00 3.96 H new ATOM 0 HZ1 LYS A 14 -5.726 5.363 -14.721 1.00 5.68 H new ATOM 0 HZ2 LYS A 14 -6.586 4.461 -13.568 1.00 5.68 H new ATOM 0 HZ3 LYS A 14 -7.144 4.544 -15.169 1.00 5.68 H new ATOM 255 N HIS A 15 -3.925 6.843 -7.819 1.00 0.58 N ATOM 256 CA HIS A 15 -3.513 7.477 -6.587 1.00 0.65 C ATOM 257 C HIS A 15 -2.047 7.856 -6.722 1.00 0.99 C ATOM 258 O HIS A 15 -1.721 8.689 -7.551 1.00 2.56 O ATOM 259 CB HIS A 15 -3.844 6.528 -5.440 1.00 0.98 C ATOM 260 CG HIS A 15 -5.297 6.606 -5.083 1.00 0.93 C ATOM 261 ND1 HIS A 15 -5.848 7.479 -4.178 1.00 1.45 N ATOM 262 CD2 HIS A 15 -6.309 5.871 -5.626 1.00 0.77 C ATOM 263 CE1 HIS A 15 -7.175 7.264 -4.174 1.00 1.45 C ATOM 264 NE2 HIS A 15 -7.498 6.299 -5.039 1.00 0.98 N ATOM 0 H HIS A 15 -3.587 5.885 -7.916 1.00 0.58 H new ATOM 0 HA HIS A 15 -4.042 8.405 -6.371 1.00 0.65 H new ATOM 0 HB2 HIS A 15 -3.589 5.507 -5.723 1.00 0.98 H new ATOM 0 HB3 HIS A 15 -3.238 6.778 -4.569 1.00 0.98 H new ATOM 0 HD2 HIS A 15 -6.208 5.099 -6.374 1.00 0.77 H new ATOM 0 HE1 HIS A 15 -7.882 7.798 -3.557 1.00 1.45 H new ATOM 0 HE2 HIS A 15 -8.434 5.944 -5.233 1.00 0.98 H new ATOM 272 N ASN A 16 -1.146 7.263 -5.942 1.00 0.99 N ATOM 273 CA ASN A 16 0.280 7.608 -5.932 1.00 0.99 C ATOM 274 C ASN A 16 0.579 9.104 -5.795 1.00 1.20 C ATOM 275 O ASN A 16 1.686 9.556 -6.089 1.00 1.86 O ATOM 276 CB ASN A 16 1.045 6.939 -7.096 1.00 1.08 C ATOM 277 CG ASN A 16 0.746 7.529 -8.471 1.00 1.40 C ATOM 278 OD1 ASN A 16 1.396 8.466 -8.921 1.00 2.55 O ATOM 279 ND2 ASN A 16 -0.222 6.954 -9.176 1.00 1.54 N ATOM 0 H ASN A 16 -1.386 6.518 -5.288 1.00 0.99 H new ATOM 0 HA ASN A 16 0.669 7.182 -5.007 1.00 0.99 H new ATOM 0 HB2 ASN A 16 2.115 7.020 -6.905 1.00 1.08 H new ATOM 0 HB3 ASN A 16 0.803 5.876 -7.110 1.00 1.08 H new ATOM 0 HD21 ASN A 16 -0.439 7.291 -10.114 1.00 1.54 H new ATOM 0 HD22 ASN A 16 -0.749 6.176 -8.779 1.00 1.54 H new ATOM 286 N HIS A 17 -0.379 9.879 -5.287 1.00 0.96 N ATOM 287 CA HIS A 17 -0.222 11.311 -5.149 1.00 1.30 C ATOM 288 C HIS A 17 0.282 11.618 -3.743 1.00 1.42 C ATOM 289 O HIS A 17 0.135 10.800 -2.834 1.00 2.49 O ATOM 290 CB HIS A 17 -1.560 11.990 -5.467 1.00 1.61 C ATOM 291 CG HIS A 17 -1.806 12.091 -6.952 1.00 1.21 C ATOM 292 ND1 HIS A 17 -2.644 11.305 -7.695 1.00 2.20 N flip ATOM 293 CD2 HIS A 17 -1.172 12.956 -7.819 1.00 1.18 C flip ATOM 294 CE1 HIS A 17 -2.526 11.698 -9.032 1.00 3.01 C flip ATOM 295 NE2 HIS A 17 -1.621 12.685 -9.058 1.00 2.38 N flip ATOM 0 H HIS A 17 -1.279 9.525 -4.963 1.00 0.96 H new ATOM 0 HA HIS A 17 0.515 11.702 -5.851 1.00 1.30 H new ATOM 0 HB2 HIS A 17 -2.371 11.428 -5.003 1.00 1.61 H new ATOM 0 HB3 HIS A 17 -1.573 12.988 -5.029 1.00 1.61 H new ATOM 0 HD2 HIS A 17 -0.448 13.712 -7.552 1.00 1.18 H new ATOM 0 HE1 HIS A 17 -3.059 11.287 -9.876 1.00 3.01 H new ATOM 0 HE2 HIS A 17 -1.314 13.166 -9.903 1.00 2.38 H new ATOM 303 N SER A 18 0.850 12.814 -3.560 1.00 1.12 N ATOM 304 CA SER A 18 1.313 13.341 -2.278 1.00 1.17 C ATOM 305 C SER A 18 0.133 13.793 -1.414 1.00 1.21 C ATOM 306 O SER A 18 0.062 14.954 -1.021 1.00 2.14 O ATOM 307 CB SER A 18 2.255 14.519 -2.556 1.00 1.29 C ATOM 308 OG SER A 18 3.411 14.060 -3.229 1.00 2.08 O ATOM 0 H SER A 18 1.004 13.464 -4.331 1.00 1.12 H new ATOM 0 HA SER A 18 1.839 12.560 -1.729 1.00 1.17 H new ATOM 0 HB2 SER A 18 1.745 15.269 -3.160 1.00 1.29 H new ATOM 0 HB3 SER A 18 2.536 15.001 -1.619 1.00 1.29 H new ATOM 0 HG SER A 18 4.009 14.816 -3.406 1.00 2.08 H new ATOM 314 N LYS A 19 -0.820 12.892 -1.156 1.00 1.14 N ATOM 315 CA LYS A 19 -2.006 13.153 -0.348 1.00 1.21 C ATOM 316 C LYS A 19 -2.871 11.904 -0.163 1.00 1.29 C ATOM 317 O LYS A 19 -3.612 11.846 0.813 1.00 1.91 O ATOM 318 CB LYS A 19 -2.892 14.207 -1.017 1.00 1.34 C ATOM 319 CG LYS A 19 -3.640 15.010 0.055 1.00 2.31 C ATOM 320 CD LYS A 19 -4.961 15.533 -0.505 1.00 3.08 C ATOM 321 CE LYS A 19 -6.031 14.442 -0.367 1.00 4.65 C ATOM 322 NZ LYS A 19 -6.981 14.748 0.726 1.00 6.09 N ATOM 0 H LYS A 19 -0.783 11.938 -1.514 1.00 1.14 H new ATOM 0 HA LYS A 19 -1.638 13.494 0.620 1.00 1.21 H new ATOM 0 HB2 LYS A 19 -2.283 14.875 -1.626 1.00 1.34 H new ATOM 0 HB3 LYS A 19 -3.604 13.725 -1.687 1.00 1.34 H new ATOM 0 HG2 LYS A 19 -3.829 14.381 0.925 1.00 2.31 H new ATOM 0 HG3 LYS A 19 -3.024 15.844 0.392 1.00 2.31 H new ATOM 0 HD2 LYS A 19 -5.268 16.431 0.032 1.00 3.08 H new ATOM 0 HD3 LYS A 19 -4.841 15.812 -1.552 1.00 3.08 H new ATOM 0 HE2 LYS A 19 -6.575 14.344 -1.306 1.00 4.65 H new ATOM 0 HE3 LYS A 19 -5.551 13.482 -0.175 1.00 4.65 H new ATOM 0 HZ1 LYS A 19 -7.691 13.990 0.792 1.00 6.09 H new ATOM 0 HZ2 LYS A 19 -6.464 14.817 1.626 1.00 6.09 H new ATOM 0 HZ3 LYS A 19 -7.457 15.652 0.530 1.00 6.09 H new ATOM 336 N SER A 20 -2.793 10.946 -1.095 1.00 0.92 N ATOM 337 CA SER A 20 -3.414 9.634 -1.009 1.00 0.97 C ATOM 338 C SER A 20 -2.481 8.637 -1.699 1.00 0.89 C ATOM 339 O SER A 20 -2.771 8.170 -2.795 1.00 1.43 O ATOM 340 CB SER A 20 -4.776 9.659 -1.701 1.00 1.24 C ATOM 341 OG SER A 20 -5.673 10.539 -1.054 1.00 1.93 O ATOM 0 H SER A 20 -2.272 11.077 -1.962 1.00 0.92 H new ATOM 0 HA SER A 20 -3.571 9.346 0.030 1.00 0.97 H new ATOM 0 HB2 SER A 20 -4.651 9.965 -2.740 1.00 1.24 H new ATOM 0 HB3 SER A 20 -5.197 8.654 -1.713 1.00 1.24 H new ATOM 0 HG SER A 20 -6.533 10.532 -1.523 1.00 1.93 H new ATOM 347 N THR A 21 -1.317 8.365 -1.114 1.00 0.64 N ATOM 348 CA THR A 21 -0.367 7.362 -1.537 1.00 0.52 C ATOM 349 C THR A 21 -0.972 5.991 -1.307 1.00 0.42 C ATOM 350 O THR A 21 -1.030 5.524 -0.177 1.00 0.54 O ATOM 351 CB THR A 21 0.905 7.539 -0.707 1.00 0.50 C ATOM 352 OG1 THR A 21 1.411 8.838 -0.930 1.00 0.85 O ATOM 353 CG2 THR A 21 1.965 6.497 -1.037 1.00 0.39 C ATOM 0 H THR A 21 -1.002 8.872 -0.287 1.00 0.64 H new ATOM 0 HA THR A 21 -0.126 7.463 -2.595 1.00 0.52 H new ATOM 0 HB THR A 21 0.650 7.402 0.344 1.00 0.50 H new ATOM 0 HG1 THR A 21 0.895 9.272 -1.641 1.00 0.85 H new ATOM 0 HG21 THR A 21 2.847 6.668 -0.420 1.00 0.39 H new ATOM 0 HG22 THR A 21 1.570 5.501 -0.838 1.00 0.39 H new ATOM 0 HG23 THR A 21 2.237 6.576 -2.089 1.00 0.39 H new ATOM 361 N TRP A 22 -1.443 5.344 -2.366 1.00 0.35 N ATOM 362 CA TRP A 22 -1.920 3.979 -2.268 1.00 0.34 C ATOM 363 C TRP A 22 -0.864 3.059 -2.820 1.00 0.36 C ATOM 364 O TRP A 22 0.125 3.538 -3.365 1.00 0.41 O ATOM 365 CB TRP A 22 -3.226 3.819 -3.033 1.00 0.39 C ATOM 366 CG TRP A 22 -4.405 4.433 -2.364 1.00 0.34 C ATOM 367 CD1 TRP A 22 -4.378 5.266 -1.305 1.00 0.36 C ATOM 368 CD2 TRP A 22 -5.806 4.229 -2.668 1.00 0.33 C ATOM 369 NE1 TRP A 22 -5.657 5.597 -0.931 1.00 0.34 N ATOM 370 CE2 TRP A 22 -6.587 5.021 -1.775 1.00 0.35 C ATOM 371 CE3 TRP A 22 -6.482 3.449 -3.623 1.00 0.36 C ATOM 372 CZ2 TRP A 22 -7.985 5.082 -1.873 1.00 0.41 C ATOM 373 CZ3 TRP A 22 -7.878 3.509 -3.743 1.00 0.41 C ATOM 374 CH2 TRP A 22 -8.618 4.343 -2.892 1.00 0.44 C ATOM 0 H TRP A 22 -1.503 5.747 -3.301 1.00 0.35 H new ATOM 0 HA TRP A 22 -2.112 3.728 -1.225 1.00 0.34 H new ATOM 0 HB2 TRP A 22 -3.111 4.263 -4.022 1.00 0.39 H new ATOM 0 HB3 TRP A 22 -3.419 2.757 -3.181 1.00 0.39 H new ATOM 0 HD1 TRP A 22 -3.481 5.622 -0.821 1.00 0.36 H new ATOM 0 HE1 TRP A 22 -5.890 6.190 -0.135 1.00 0.34 H new ATOM 0 HE3 TRP A 22 -5.919 2.795 -4.272 1.00 0.36 H new ATOM 0 HZ2 TRP A 22 -8.562 5.681 -1.184 1.00 0.41 H new ATOM 0 HZ3 TRP A 22 -8.383 2.914 -4.490 1.00 0.41 H new ATOM 0 HH2 TRP A 22 -9.688 4.420 -3.020 1.00 0.44 H new ATOM 385 N LEU A 23 -1.082 1.755 -2.694 1.00 0.39 N ATOM 386 CA LEU A 23 -0.239 0.704 -3.234 1.00 0.42 C ATOM 387 C LEU A 23 -0.965 -0.620 -3.038 1.00 0.49 C ATOM 388 O LEU A 23 -2.061 -0.644 -2.470 1.00 0.64 O ATOM 389 CB LEU A 23 1.150 0.742 -2.576 1.00 0.37 C ATOM 390 CG LEU A 23 1.147 0.829 -1.048 1.00 0.37 C ATOM 391 CD1 LEU A 23 0.915 -0.546 -0.454 1.00 0.50 C ATOM 392 CD2 LEU A 23 2.509 1.360 -0.595 1.00 0.40 C ATOM 0 H LEU A 23 -1.889 1.389 -2.189 1.00 0.39 H new ATOM 0 HA LEU A 23 -0.062 0.843 -4.301 1.00 0.42 H new ATOM 0 HB2 LEU A 23 1.699 -0.152 -2.872 1.00 0.37 H new ATOM 0 HB3 LEU A 23 1.698 1.597 -2.971 1.00 0.37 H new ATOM 0 HG LEU A 23 0.351 1.494 -0.713 1.00 0.37 H new ATOM 0 HD11 LEU A 23 0.914 -0.477 0.634 1.00 0.50 H new ATOM 0 HD12 LEU A 23 -0.046 -0.932 -0.794 1.00 0.50 H new ATOM 0 HD13 LEU A 23 1.710 -1.219 -0.774 1.00 0.50 H new ATOM 0 HD21 LEU A 23 2.529 1.430 0.493 1.00 0.40 H new ATOM 0 HD22 LEU A 23 3.294 0.681 -0.929 1.00 0.40 H new ATOM 0 HD23 LEU A 23 2.676 2.347 -1.025 1.00 0.40 H new ATOM 404 N ILE A 24 -0.349 -1.718 -3.466 1.00 0.43 N ATOM 405 CA ILE A 24 -0.895 -3.045 -3.331 1.00 0.46 C ATOM 406 C ILE A 24 0.183 -3.735 -2.503 1.00 0.53 C ATOM 407 O ILE A 24 1.269 -4.033 -3.005 1.00 0.58 O ATOM 408 CB ILE A 24 -0.980 -3.728 -4.715 1.00 0.52 C ATOM 409 CG1 ILE A 24 -1.624 -2.856 -5.791 1.00 0.78 C ATOM 410 CG2 ILE A 24 -1.685 -5.086 -4.636 1.00 0.59 C ATOM 411 CD1 ILE A 24 -3.061 -2.483 -5.469 1.00 1.66 C ATOM 0 H ILE A 24 0.562 -1.699 -3.924 1.00 0.43 H new ATOM 0 HA ILE A 24 -1.895 -3.070 -2.898 1.00 0.46 H new ATOM 0 HB ILE A 24 0.055 -3.886 -5.019 1.00 0.52 H new ATOM 0 HG12 ILE A 24 -1.037 -1.946 -5.913 1.00 0.78 H new ATOM 0 HG13 ILE A 24 -1.596 -3.384 -6.744 1.00 0.78 H new ATOM 0 HG21 ILE A 24 -1.725 -5.534 -5.629 1.00 0.59 H new ATOM 0 HG22 ILE A 24 -1.134 -5.743 -3.963 1.00 0.59 H new ATOM 0 HG23 ILE A 24 -2.699 -4.948 -4.259 1.00 0.59 H new ATOM 0 HD11 ILE A 24 -3.464 -1.863 -6.270 1.00 1.66 H new ATOM 0 HD12 ILE A 24 -3.660 -3.389 -5.375 1.00 1.66 H new ATOM 0 HD13 ILE A 24 -3.092 -1.929 -4.531 1.00 1.66 H new ATOM 423 N LEU A 25 -0.051 -3.901 -1.211 1.00 0.66 N ATOM 424 CA LEU A 25 0.763 -4.724 -0.361 1.00 0.71 C ATOM 425 C LEU A 25 -0.182 -5.813 0.095 1.00 0.94 C ATOM 426 O LEU A 25 -1.131 -5.533 0.821 1.00 1.49 O ATOM 427 CB LEU A 25 1.304 -3.864 0.780 1.00 0.86 C ATOM 428 CG LEU A 25 2.677 -3.319 0.410 1.00 0.74 C ATOM 429 CD1 LEU A 25 3.051 -2.095 1.241 1.00 1.14 C ATOM 430 CD2 LEU A 25 3.696 -4.412 0.639 1.00 0.68 C ATOM 0 H LEU A 25 -0.829 -3.455 -0.724 1.00 0.66 H new ATOM 0 HA LEU A 25 1.640 -5.160 -0.839 1.00 0.71 H new ATOM 0 HB2 LEU A 25 0.619 -3.041 0.984 1.00 0.86 H new ATOM 0 HB3 LEU A 25 1.372 -4.456 1.693 1.00 0.86 H new ATOM 0 HG LEU A 25 2.657 -3.009 -0.635 1.00 0.74 H new ATOM 0 HD11 LEU A 25 4.038 -1.741 0.943 1.00 1.14 H new ATOM 0 HD12 LEU A 25 2.317 -1.306 1.077 1.00 1.14 H new ATOM 0 HD13 LEU A 25 3.066 -2.363 2.297 1.00 1.14 H new ATOM 0 HD21 LEU A 25 4.689 -4.044 0.380 1.00 0.68 H new ATOM 0 HD22 LEU A 25 3.681 -4.709 1.688 1.00 0.68 H new ATOM 0 HD23 LEU A 25 3.454 -5.272 0.015 1.00 0.68 H new ATOM 442 N HIS A 26 0.034 -7.033 -0.386 1.00 0.82 N ATOM 443 CA HIS A 26 -0.702 -8.215 0.032 1.00 1.06 C ATOM 444 C HIS A 26 -2.108 -8.239 -0.560 1.00 0.93 C ATOM 445 O HIS A 26 -3.068 -8.360 0.197 1.00 1.33 O ATOM 446 CB HIS A 26 -0.733 -8.343 1.570 1.00 1.40 C ATOM 447 CG HIS A 26 0.606 -8.116 2.216 1.00 1.74 C ATOM 448 ND1 HIS A 26 0.998 -6.998 2.903 1.00 2.23 N flip ATOM 449 CD2 HIS A 26 1.687 -8.958 2.137 1.00 2.06 C flip ATOM 450 CE1 HIS A 26 2.338 -7.158 3.252 1.00 2.77 C flip ATOM 451 NE2 HIS A 26 2.706 -8.350 2.763 1.00 2.62 N flip ATOM 0 H HIS A 26 0.742 -7.229 -1.093 1.00 0.82 H new ATOM 0 HA HIS A 26 -0.172 -9.084 -0.358 1.00 1.06 H new ATOM 0 HB2 HIS A 26 -1.448 -7.626 1.972 1.00 1.40 H new ATOM 0 HB3 HIS A 26 -1.093 -9.336 1.837 1.00 1.40 H new ATOM 0 HD1 HIS A 26 0.413 -6.191 3.121 1.00 2.23 H new ATOM 0 HD2 HIS A 26 1.713 -9.927 1.661 1.00 2.06 H new ATOM 0 HE1 HIS A 26 2.954 -6.463 3.804 1.00 2.77 H new ATOM 0 HE2 HIS A 26 3.642 -8.745 2.855 1.00 2.62 H new ATOM 459 N HIS A 27 -2.235 -8.230 -1.900 1.00 0.88 N ATOM 460 CA HIS A 27 -3.519 -8.250 -2.612 1.00 0.82 C ATOM 461 C HIS A 27 -4.638 -7.516 -1.864 1.00 0.64 C ATOM 462 O HIS A 27 -5.764 -7.993 -1.716 1.00 0.67 O ATOM 463 CB HIS A 27 -3.916 -9.709 -2.915 1.00 0.95 C ATOM 464 CG HIS A 27 -3.644 -10.710 -1.812 1.00 1.54 C ATOM 465 ND1 HIS A 27 -2.563 -11.562 -1.758 1.00 2.39 N ATOM 466 CD2 HIS A 27 -4.401 -10.934 -0.692 1.00 2.83 C ATOM 467 CE1 HIS A 27 -2.668 -12.282 -0.626 1.00 2.88 C ATOM 468 NE2 HIS A 27 -3.780 -11.946 0.051 1.00 3.31 N ATOM 0 H HIS A 27 -1.431 -8.208 -2.527 1.00 0.88 H new ATOM 0 HA HIS A 27 -3.383 -7.704 -3.546 1.00 0.82 H new ATOM 0 HB2 HIS A 27 -4.980 -9.735 -3.148 1.00 0.95 H new ATOM 0 HB3 HIS A 27 -3.385 -10.031 -3.811 1.00 0.95 H new ATOM 0 HD2 HIS A 27 -5.314 -10.421 -0.429 1.00 2.83 H new ATOM 0 HE1 HIS A 27 -1.956 -13.028 -0.305 1.00 2.88 H new ATOM 0 HE2 HIS A 27 -4.106 -12.348 0.930 1.00 3.31 H new ATOM 476 N LYS A 28 -4.305 -6.309 -1.422 1.00 0.61 N ATOM 477 CA LYS A 28 -5.175 -5.389 -0.719 1.00 0.57 C ATOM 478 C LYS A 28 -4.729 -3.997 -1.117 1.00 0.53 C ATOM 479 O LYS A 28 -3.649 -3.845 -1.681 1.00 0.56 O ATOM 480 CB LYS A 28 -5.003 -5.601 0.784 1.00 0.69 C ATOM 481 CG LYS A 28 -5.988 -6.645 1.325 1.00 0.88 C ATOM 482 CD LYS A 28 -5.319 -7.670 2.250 1.00 1.04 C ATOM 483 CE LYS A 28 -6.313 -8.101 3.333 1.00 1.34 C ATOM 484 NZ LYS A 28 -6.448 -9.569 3.408 1.00 1.90 N ATOM 0 H LYS A 28 -3.367 -5.930 -1.555 1.00 0.61 H new ATOM 0 HA LYS A 28 -6.226 -5.540 -0.965 1.00 0.57 H new ATOM 0 HB2 LYS A 28 -3.982 -5.921 0.992 1.00 0.69 H new ATOM 0 HB3 LYS A 28 -5.153 -4.655 1.305 1.00 0.69 H new ATOM 0 HG2 LYS A 28 -6.786 -6.138 1.868 1.00 0.88 H new ATOM 0 HG3 LYS A 28 -6.453 -7.166 0.489 1.00 0.88 H new ATOM 0 HD2 LYS A 28 -4.992 -8.536 1.675 1.00 1.04 H new ATOM 0 HD3 LYS A 28 -4.430 -7.237 2.708 1.00 1.04 H new ATOM 0 HE2 LYS A 28 -5.985 -7.717 4.299 1.00 1.34 H new ATOM 0 HE3 LYS A 28 -7.287 -7.657 3.128 1.00 1.34 H new ATOM 0 HZ1 LYS A 28 -7.130 -9.817 4.153 1.00 1.90 H new ATOM 0 HZ2 LYS A 28 -6.786 -9.934 2.494 1.00 1.90 H new ATOM 0 HZ3 LYS A 28 -5.524 -9.992 3.629 1.00 1.90 H new ATOM 498 N VAL A 29 -5.534 -2.984 -0.827 1.00 0.52 N ATOM 499 CA VAL A 29 -5.248 -1.642 -1.232 1.00 0.50 C ATOM 500 C VAL A 29 -4.911 -0.923 0.050 1.00 0.50 C ATOM 501 O VAL A 29 -5.745 -0.853 0.957 1.00 0.53 O ATOM 502 CB VAL A 29 -6.525 -1.087 -1.819 1.00 0.48 C ATOM 503 CG1 VAL A 29 -6.391 0.374 -2.160 1.00 0.78 C ATOM 504 CG2 VAL A 29 -7.108 -1.855 -2.983 1.00 0.68 C ATOM 0 H VAL A 29 -6.403 -3.085 -0.302 1.00 0.52 H new ATOM 0 HA VAL A 29 -4.443 -1.550 -1.961 1.00 0.50 H new ATOM 0 HB VAL A 29 -7.250 -1.212 -1.015 1.00 0.48 H new ATOM 0 HG11 VAL A 29 -7.329 0.737 -2.579 1.00 0.78 H new ATOM 0 HG12 VAL A 29 -6.154 0.938 -1.258 1.00 0.78 H new ATOM 0 HG13 VAL A 29 -5.592 0.505 -2.890 1.00 0.78 H new ATOM 0 HG21 VAL A 29 -8.021 -1.365 -3.321 1.00 0.68 H new ATOM 0 HG22 VAL A 29 -6.386 -1.881 -3.800 1.00 0.68 H new ATOM 0 HG23 VAL A 29 -7.337 -2.873 -2.669 1.00 0.68 H new ATOM 514 N TYR A 30 -3.680 -0.456 0.175 1.00 0.45 N ATOM 515 CA TYR A 30 -3.250 0.233 1.360 1.00 0.42 C ATOM 516 C TYR A 30 -3.181 1.717 1.040 1.00 0.41 C ATOM 517 O TYR A 30 -3.137 2.090 -0.131 1.00 0.57 O ATOM 518 CB TYR A 30 -1.883 -0.322 1.714 1.00 0.53 C ATOM 519 CG TYR A 30 -1.850 -1.700 2.344 1.00 0.58 C ATOM 520 CD1 TYR A 30 -2.978 -2.536 2.376 1.00 1.73 C ATOM 521 CD2 TYR A 30 -0.642 -2.170 2.872 1.00 1.98 C ATOM 522 CE1 TYR A 30 -2.903 -3.814 2.943 1.00 1.75 C ATOM 523 CE2 TYR A 30 -0.550 -3.472 3.388 1.00 2.09 C ATOM 524 CZ TYR A 30 -1.691 -4.296 3.454 1.00 0.91 C ATOM 525 OH TYR A 30 -1.630 -5.553 3.972 1.00 1.12 O ATOM 0 H TYR A 30 -2.961 -0.548 -0.543 1.00 0.45 H new ATOM 0 HA TYR A 30 -3.929 0.095 2.202 1.00 0.42 H new ATOM 0 HB2 TYR A 30 -1.281 -0.349 0.806 1.00 0.53 H new ATOM 0 HB3 TYR A 30 -1.399 0.376 2.397 1.00 0.53 H new ATOM 0 HD1 TYR A 30 -3.912 -2.190 1.959 1.00 1.73 H new ATOM 0 HD2 TYR A 30 0.225 -1.526 2.882 1.00 1.98 H new ATOM 0 HE1 TYR A 30 -3.787 -4.433 2.987 1.00 1.75 H new ATOM 0 HE2 TYR A 30 0.402 -3.845 3.737 1.00 2.09 H new ATOM 0 HH TYR A 30 -1.313 -5.510 4.898 1.00 1.12 H new ATOM 535 N ASP A 31 -3.117 2.546 2.078 1.00 0.35 N ATOM 536 CA ASP A 31 -3.081 3.994 2.002 1.00 0.35 C ATOM 537 C ASP A 31 -1.928 4.466 2.857 1.00 0.41 C ATOM 538 O ASP A 31 -2.079 4.862 4.009 1.00 0.84 O ATOM 539 CB ASP A 31 -4.387 4.594 2.500 1.00 0.47 C ATOM 540 CG ASP A 31 -4.395 6.119 2.391 1.00 0.63 C ATOM 541 OD1 ASP A 31 -4.108 6.613 1.278 1.00 1.37 O ATOM 542 OD2 ASP A 31 -4.724 6.786 3.394 1.00 2.11 O ATOM 0 H ASP A 31 -3.088 2.205 3.039 1.00 0.35 H new ATOM 0 HA ASP A 31 -2.949 4.313 0.968 1.00 0.35 H new ATOM 0 HB2 ASP A 31 -5.217 4.185 1.924 1.00 0.47 H new ATOM 0 HB3 ASP A 31 -4.547 4.304 3.539 1.00 0.47 H new ATOM 547 N LEU A 32 -0.734 4.414 2.292 1.00 0.42 N ATOM 548 CA LEU A 32 0.464 4.827 2.990 1.00 0.64 C ATOM 549 C LEU A 32 0.644 6.340 2.939 1.00 0.48 C ATOM 550 O LEU A 32 1.763 6.833 2.971 1.00 0.76 O ATOM 551 CB LEU A 32 1.671 4.083 2.432 1.00 0.98 C ATOM 552 CG LEU A 32 1.558 2.556 2.530 1.00 0.49 C ATOM 553 CD1 LEU A 32 2.955 2.029 2.803 1.00 0.45 C ATOM 554 CD2 LEU A 32 0.663 2.038 3.647 1.00 0.52 C ATOM 0 H LEU A 32 -0.571 4.085 1.340 1.00 0.42 H new ATOM 0 HA LEU A 32 0.366 4.566 4.044 1.00 0.64 H new ATOM 0 HB2 LEU A 32 1.806 4.361 1.387 1.00 0.98 H new ATOM 0 HB3 LEU A 32 2.564 4.407 2.966 1.00 0.98 H new ATOM 0 HG LEU A 32 1.111 2.217 1.595 1.00 0.49 H new ATOM 0 HD11 LEU A 32 2.925 0.942 2.881 1.00 0.45 H new ATOM 0 HD12 LEU A 32 3.618 2.316 1.987 1.00 0.45 H new ATOM 0 HD13 LEU A 32 3.326 2.450 3.737 1.00 0.45 H new ATOM 0 HD21 LEU A 32 0.652 0.948 3.629 1.00 0.52 H new ATOM 0 HD22 LEU A 32 1.045 2.381 4.608 1.00 0.52 H new ATOM 0 HD23 LEU A 32 -0.350 2.413 3.505 1.00 0.52 H new ATOM 566 N THR A 33 -0.452 7.091 2.865 1.00 0.33 N ATOM 567 CA THR A 33 -0.425 8.539 2.764 1.00 0.37 C ATOM 568 C THR A 33 -0.124 9.173 4.099 1.00 0.45 C ATOM 569 O THR A 33 0.816 9.948 4.227 1.00 0.54 O ATOM 570 CB THR A 33 -1.720 9.056 2.145 1.00 0.45 C ATOM 571 OG1 THR A 33 -1.310 10.019 1.205 1.00 1.17 O ATOM 572 CG2 THR A 33 -2.668 9.778 3.078 1.00 1.23 C ATOM 0 H THR A 33 -1.394 6.701 2.874 1.00 0.33 H new ATOM 0 HA THR A 33 0.387 8.828 2.097 1.00 0.37 H new ATOM 0 HB THR A 33 -2.262 8.188 1.771 1.00 0.45 H new ATOM 0 HG1 THR A 33 -1.111 10.861 1.665 1.00 1.17 H new ATOM 0 HG21 THR A 33 -3.551 10.098 2.524 1.00 1.23 H new ATOM 0 HG22 THR A 33 -2.968 9.107 3.883 1.00 1.23 H new ATOM 0 HG23 THR A 33 -2.169 10.650 3.500 1.00 1.23 H new ATOM 580 N LYS A 34 -0.910 8.825 5.115 1.00 0.51 N ATOM 581 CA LYS A 34 -0.720 9.381 6.434 1.00 0.63 C ATOM 582 C LYS A 34 0.553 8.779 7.022 1.00 0.50 C ATOM 583 O LYS A 34 1.015 9.221 8.064 1.00 0.57 O ATOM 584 CB LYS A 34 -2.005 9.151 7.255 1.00 0.86 C ATOM 585 CG LYS A 34 -1.931 8.040 8.310 1.00 2.93 C ATOM 586 CD LYS A 34 -1.262 8.542 9.604 1.00 2.33 C ATOM 587 CE LYS A 34 -2.222 8.520 10.795 1.00 3.41 C ATOM 588 NZ LYS A 34 -1.619 9.196 11.967 1.00 3.26 N ATOM 0 H LYS A 34 -1.681 8.161 5.041 1.00 0.51 H new ATOM 0 HA LYS A 34 -0.568 10.460 6.429 1.00 0.63 H new ATOM 0 HB2 LYS A 34 -2.267 10.084 7.754 1.00 0.86 H new ATOM 0 HB3 LYS A 34 -2.817 8.919 6.566 1.00 0.86 H new ATOM 0 HG2 LYS A 34 -2.935 7.680 8.533 1.00 2.93 H new ATOM 0 HG3 LYS A 34 -1.370 7.194 7.912 1.00 2.93 H new ATOM 0 HD2 LYS A 34 -0.394 7.921 9.827 1.00 2.33 H new ATOM 0 HD3 LYS A 34 -0.897 9.558 9.452 1.00 2.33 H new ATOM 0 HE2 LYS A 34 -3.156 9.014 10.525 1.00 3.41 H new ATOM 0 HE3 LYS A 34 -2.469 7.489 11.051 1.00 3.41 H new ATOM 0 HZ1 LYS A 34 -2.286 9.170 12.764 1.00 3.26 H new ATOM 0 HZ2 LYS A 34 -0.740 8.708 12.235 1.00 3.26 H new ATOM 0 HZ3 LYS A 34 -1.406 10.185 11.726 1.00 3.26 H new ATOM 602 N PHE A 35 1.114 7.773 6.347 1.00 0.39 N ATOM 603 CA PHE A 35 2.206 6.981 6.827 1.00 0.43 C ATOM 604 C PHE A 35 3.499 7.262 6.089 1.00 0.41 C ATOM 605 O PHE A 35 4.530 6.789 6.522 1.00 0.46 O ATOM 606 CB PHE A 35 1.842 5.527 6.627 1.00 0.44 C ATOM 607 CG PHE A 35 2.817 4.615 7.313 1.00 0.41 C ATOM 608 CD1 PHE A 35 3.114 4.787 8.678 1.00 1.30 C ATOM 609 CD2 PHE A 35 3.473 3.631 6.565 1.00 1.52 C ATOM 610 CE1 PHE A 35 4.058 3.964 9.296 1.00 1.30 C ATOM 611 CE2 PHE A 35 4.385 2.777 7.191 1.00 1.51 C ATOM 612 CZ PHE A 35 4.705 2.974 8.547 1.00 0.40 C ATOM 0 H PHE A 35 0.796 7.492 5.420 1.00 0.39 H new ATOM 0 HA PHE A 35 2.371 7.226 7.876 1.00 0.43 H new ATOM 0 HB2 PHE A 35 0.839 5.346 7.014 1.00 0.44 H new ATOM 0 HB3 PHE A 35 1.819 5.300 5.561 1.00 0.44 H new ATOM 0 HD1 PHE A 35 2.612 5.555 9.247 1.00 1.30 H new ATOM 0 HD2 PHE A 35 3.275 3.532 5.508 1.00 1.52 H new ATOM 0 HE1 PHE A 35 4.287 4.090 10.344 1.00 1.30 H new ATOM 0 HE2 PHE A 35 4.842 1.970 6.637 1.00 1.51 H new ATOM 0 HZ PHE A 35 5.457 2.356 9.014 1.00 0.40 H new ATOM 622 N LEU A 36 3.459 8.028 5.005 1.00 0.35 N ATOM 623 CA LEU A 36 4.636 8.488 4.264 1.00 0.33 C ATOM 624 C LEU A 36 5.737 8.930 5.213 1.00 0.51 C ATOM 625 O LEU A 36 6.633 8.144 5.503 1.00 0.75 O ATOM 626 CB LEU A 36 4.146 9.661 3.358 1.00 0.40 C ATOM 627 CG LEU A 36 3.580 9.383 1.961 1.00 0.63 C ATOM 628 CD1 LEU A 36 3.303 10.702 1.245 1.00 1.37 C ATOM 629 CD2 LEU A 36 4.590 8.612 1.143 1.00 0.90 C ATOM 0 H LEU A 36 2.582 8.358 4.602 1.00 0.35 H new ATOM 0 HA LEU A 36 5.067 7.689 3.661 1.00 0.33 H new ATOM 0 HB2 LEU A 36 3.378 10.198 3.915 1.00 0.40 H new ATOM 0 HB3 LEU A 36 4.986 10.344 3.234 1.00 0.40 H new ATOM 0 HG LEU A 36 2.660 8.808 2.067 1.00 0.63 H new ATOM 0 HD11 LEU A 36 2.901 10.500 0.252 1.00 1.37 H new ATOM 0 HD12 LEU A 36 2.580 11.282 1.818 1.00 1.37 H new ATOM 0 HD13 LEU A 36 4.230 11.267 1.152 1.00 1.37 H new ATOM 0 HD21 LEU A 36 4.182 8.417 0.151 1.00 0.90 H new ATOM 0 HD22 LEU A 36 5.506 9.196 1.051 1.00 0.90 H new ATOM 0 HD23 LEU A 36 4.812 7.666 1.636 1.00 0.90 H new ATOM 641 N GLU A 37 5.702 10.161 5.709 1.00 0.67 N ATOM 642 CA GLU A 37 6.759 10.614 6.614 1.00 0.93 C ATOM 643 C GLU A 37 6.597 9.986 8.004 1.00 0.85 C ATOM 644 O GLU A 37 7.422 10.188 8.888 1.00 1.40 O ATOM 645 CB GLU A 37 6.757 12.150 6.672 1.00 1.22 C ATOM 646 CG GLU A 37 7.856 12.759 5.786 1.00 2.23 C ATOM 647 CD GLU A 37 8.913 13.482 6.628 1.00 3.51 C ATOM 648 OE1 GLU A 37 8.632 14.643 6.999 1.00 3.65 O ATOM 649 OE2 GLU A 37 9.974 12.881 6.900 1.00 5.02 O ATOM 0 H GLU A 37 4.976 10.849 5.509 1.00 0.67 H new ATOM 0 HA GLU A 37 7.727 10.287 6.234 1.00 0.93 H new ATOM 0 HB2 GLU A 37 5.784 12.524 6.352 1.00 1.22 H new ATOM 0 HB3 GLU A 37 6.900 12.474 7.703 1.00 1.22 H new ATOM 0 HG2 GLU A 37 8.331 11.972 5.200 1.00 2.23 H new ATOM 0 HG3 GLU A 37 7.410 13.459 5.079 1.00 2.23 H new ATOM 656 N GLU A 38 5.539 9.205 8.212 1.00 0.49 N ATOM 657 CA GLU A 38 5.291 8.489 9.450 1.00 0.57 C ATOM 658 C GLU A 38 5.867 7.063 9.386 1.00 0.61 C ATOM 659 O GLU A 38 5.716 6.321 10.356 1.00 0.87 O ATOM 660 CB GLU A 38 3.773 8.527 9.714 1.00 0.76 C ATOM 661 CG GLU A 38 3.357 9.430 10.885 1.00 1.07 C ATOM 662 CD GLU A 38 3.038 8.645 12.158 1.00 1.26 C ATOM 663 OE1 GLU A 38 1.976 7.974 12.160 1.00 1.95 O ATOM 664 OE2 GLU A 38 3.805 8.789 13.136 1.00 2.41 O ATOM 0 H GLU A 38 4.818 9.053 7.506 1.00 0.49 H new ATOM 0 HA GLU A 38 5.801 8.963 10.289 1.00 0.57 H new ATOM 0 HB2 GLU A 38 3.267 8.868 8.810 1.00 0.76 H new ATOM 0 HB3 GLU A 38 3.425 7.513 9.911 1.00 0.76 H new ATOM 0 HG2 GLU A 38 4.158 10.139 11.093 1.00 1.07 H new ATOM 0 HG3 GLU A 38 2.483 10.013 10.595 1.00 1.07 H new ATOM 671 N HIS A 39 6.532 6.665 8.285 1.00 0.46 N ATOM 672 CA HIS A 39 7.090 5.331 8.110 1.00 0.52 C ATOM 673 C HIS A 39 8.539 5.339 8.560 1.00 0.56 C ATOM 674 O HIS A 39 9.322 6.157 8.080 1.00 0.81 O ATOM 675 CB HIS A 39 6.964 4.840 6.664 1.00 0.64 C ATOM 676 CG HIS A 39 7.743 3.585 6.310 1.00 0.39 C ATOM 677 ND1 HIS A 39 8.767 3.585 5.421 1.00 0.54 N ATOM 678 CD2 HIS A 39 7.533 2.275 6.651 1.00 0.43 C ATOM 679 CE1 HIS A 39 9.151 2.329 5.165 1.00 0.59 C ATOM 680 NE2 HIS A 39 8.401 1.484 5.882 1.00 0.35 N ATOM 0 H HIS A 39 6.694 7.278 7.486 1.00 0.46 H new ATOM 0 HA HIS A 39 6.520 4.632 8.723 1.00 0.52 H new ATOM 0 HB2 HIS A 39 5.910 4.659 6.455 1.00 0.64 H new ATOM 0 HB3 HIS A 39 7.287 5.642 6.001 1.00 0.64 H new ATOM 0 HD1 HIS A 39 9.183 4.420 5.008 1.00 0.54 H new ATOM 0 HD2 HIS A 39 6.825 1.914 7.382 1.00 0.43 H new ATOM 0 HE1 HIS A 39 9.941 2.043 4.487 1.00 0.59 H new ATOM 688 N PRO A 40 8.912 4.424 9.462 1.00 0.66 N ATOM 689 CA PRO A 40 10.275 4.288 9.919 1.00 0.70 C ATOM 690 C PRO A 40 11.135 3.708 8.796 1.00 1.19 C ATOM 691 O PRO A 40 11.210 2.495 8.612 1.00 2.18 O ATOM 692 CB PRO A 40 10.209 3.410 11.170 1.00 0.89 C ATOM 693 CG PRO A 40 8.900 2.639 11.041 1.00 1.29 C ATOM 694 CD PRO A 40 8.048 3.420 10.053 1.00 1.10 C ATOM 0 HA PRO A 40 10.744 5.237 10.177 1.00 0.70 H new ATOM 0 HB2 PRO A 40 11.062 2.734 11.223 1.00 0.89 H new ATOM 0 HB3 PRO A 40 10.224 4.014 12.077 1.00 0.89 H new ATOM 0 HG2 PRO A 40 9.079 1.624 10.685 1.00 1.29 H new ATOM 0 HG3 PRO A 40 8.400 2.555 12.006 1.00 1.29 H new ATOM 0 HD2 PRO A 40 7.641 2.760 9.287 1.00 1.10 H new ATOM 0 HD3 PRO A 40 7.201 3.886 10.556 1.00 1.10 H new ATOM 702 N GLY A 41 11.781 4.592 8.035 1.00 0.69 N ATOM 703 CA GLY A 41 12.707 4.223 6.981 1.00 1.09 C ATOM 704 C GLY A 41 12.698 5.278 5.883 1.00 0.57 C ATOM 705 O GLY A 41 13.611 6.094 5.809 1.00 0.76 O ATOM 0 H GLY A 41 11.669 5.600 8.141 1.00 0.69 H new ATOM 0 HA2 GLY A 41 13.712 4.120 7.389 1.00 1.09 H new ATOM 0 HA3 GLY A 41 12.431 3.253 6.567 1.00 1.09 H new ATOM 709 N GLY A 42 11.681 5.243 5.022 1.00 0.50 N ATOM 710 CA GLY A 42 11.517 6.208 3.939 1.00 0.65 C ATOM 711 C GLY A 42 10.070 6.359 3.468 1.00 0.52 C ATOM 712 O GLY A 42 9.302 5.411 3.424 1.00 1.20 O ATOM 0 H GLY A 42 10.944 4.539 5.058 1.00 0.50 H new ATOM 0 HA2 GLY A 42 11.886 7.179 4.270 1.00 0.65 H new ATOM 0 HA3 GLY A 42 12.135 5.903 3.095 1.00 0.65 H new ATOM 716 N GLU A 43 9.721 7.542 3.003 1.00 0.58 N ATOM 717 CA GLU A 43 8.405 7.939 2.524 1.00 0.52 C ATOM 718 C GLU A 43 8.352 7.845 1.002 1.00 0.55 C ATOM 719 O GLU A 43 7.342 7.482 0.407 1.00 0.54 O ATOM 720 CB GLU A 43 8.097 9.375 2.995 1.00 0.71 C ATOM 721 CG GLU A 43 9.120 10.468 2.659 1.00 1.09 C ATOM 722 CD GLU A 43 10.403 10.281 3.465 1.00 2.50 C ATOM 723 OE1 GLU A 43 10.303 10.151 4.700 1.00 3.82 O ATOM 724 OE2 GLU A 43 11.431 10.002 2.809 1.00 3.52 O ATOM 0 H GLU A 43 10.394 8.307 2.944 1.00 0.58 H new ATOM 0 HA GLU A 43 7.651 7.267 2.933 1.00 0.52 H new ATOM 0 HB2 GLU A 43 7.138 9.670 2.569 1.00 0.71 H new ATOM 0 HB3 GLU A 43 7.971 9.354 4.078 1.00 0.71 H new ATOM 0 HG2 GLU A 43 9.348 10.443 1.594 1.00 1.09 H new ATOM 0 HG3 GLU A 43 8.693 11.448 2.870 1.00 1.09 H new ATOM 731 N GLU A 44 9.473 8.144 0.362 1.00 0.62 N ATOM 732 CA GLU A 44 9.540 8.182 -1.109 1.00 0.67 C ATOM 733 C GLU A 44 9.383 6.781 -1.681 1.00 0.64 C ATOM 734 O GLU A 44 8.712 6.593 -2.693 1.00 0.67 O ATOM 735 CB GLU A 44 10.857 8.787 -1.602 1.00 0.78 C ATOM 736 CG GLU A 44 10.986 8.834 -3.142 1.00 1.45 C ATOM 737 CD GLU A 44 12.346 8.313 -3.606 1.00 1.92 C ATOM 738 OE1 GLU A 44 13.344 9.026 -3.363 1.00 3.01 O ATOM 739 OE2 GLU A 44 12.371 7.211 -4.192 1.00 2.83 O ATOM 0 H GLU A 44 10.353 8.365 0.829 1.00 0.62 H new ATOM 0 HA GLU A 44 8.723 8.815 -1.454 1.00 0.67 H new ATOM 0 HB2 GLU A 44 10.951 9.799 -1.208 1.00 0.78 H new ATOM 0 HB3 GLU A 44 11.686 8.208 -1.195 1.00 0.78 H new ATOM 0 HG2 GLU A 44 10.193 8.237 -3.593 1.00 1.45 H new ATOM 0 HG3 GLU A 44 10.850 9.858 -3.489 1.00 1.45 H new ATOM 746 N VAL A 45 9.937 5.781 -1.002 1.00 0.61 N ATOM 747 CA VAL A 45 9.724 4.398 -1.372 1.00 0.61 C ATOM 748 C VAL A 45 8.228 4.109 -1.399 1.00 0.59 C ATOM 749 O VAL A 45 7.754 3.407 -2.288 1.00 0.70 O ATOM 750 CB VAL A 45 10.490 3.480 -0.414 1.00 0.62 C ATOM 751 CG1 VAL A 45 11.998 3.657 -0.627 1.00 1.12 C ATOM 752 CG2 VAL A 45 10.090 3.690 1.053 1.00 1.03 C ATOM 0 H VAL A 45 10.539 5.911 -0.189 1.00 0.61 H new ATOM 0 HA VAL A 45 10.112 4.205 -2.372 1.00 0.61 H new ATOM 0 HB VAL A 45 10.220 2.450 -0.646 1.00 0.62 H new ATOM 0 HG11 VAL A 45 12.541 3.003 0.055 1.00 1.12 H new ATOM 0 HG12 VAL A 45 12.253 3.400 -1.655 1.00 1.12 H new ATOM 0 HG13 VAL A 45 12.274 4.694 -0.433 1.00 1.12 H new ATOM 0 HG21 VAL A 45 10.664 3.014 1.687 1.00 1.03 H new ATOM 0 HG22 VAL A 45 10.296 4.721 1.342 1.00 1.03 H new ATOM 0 HG23 VAL A 45 9.026 3.485 1.173 1.00 1.03 H new ATOM 762 N LEU A 46 7.432 4.720 -0.510 1.00 0.53 N ATOM 763 CA LEU A 46 6.010 4.450 -0.609 1.00 0.53 C ATOM 764 C LEU A 46 5.446 4.965 -1.943 1.00 0.48 C ATOM 765 O LEU A 46 4.511 4.362 -2.458 1.00 0.46 O ATOM 766 CB LEU A 46 5.301 5.053 0.598 1.00 0.57 C ATOM 767 CG LEU A 46 6.021 4.768 1.931 1.00 0.59 C ATOM 768 CD1 LEU A 46 5.144 5.119 3.133 1.00 0.80 C ATOM 769 CD2 LEU A 46 6.520 3.325 2.083 1.00 0.64 C ATOM 0 H LEU A 46 7.727 5.357 0.230 1.00 0.53 H new ATOM 0 HA LEU A 46 5.836 3.374 -0.600 1.00 0.53 H new ATOM 0 HB2 LEU A 46 5.218 6.131 0.461 1.00 0.57 H new ATOM 0 HB3 LEU A 46 4.286 4.659 0.649 1.00 0.57 H new ATOM 0 HG LEU A 46 6.899 5.413 1.906 1.00 0.59 H new ATOM 0 HD11 LEU A 46 5.686 4.904 4.054 1.00 0.80 H new ATOM 0 HD12 LEU A 46 4.889 6.178 3.100 1.00 0.80 H new ATOM 0 HD13 LEU A 46 4.231 4.525 3.103 1.00 0.80 H new ATOM 0 HD21 LEU A 46 7.014 3.211 3.048 1.00 0.64 H new ATOM 0 HD22 LEU A 46 5.674 2.640 2.025 1.00 0.64 H new ATOM 0 HD23 LEU A 46 7.227 3.098 1.285 1.00 0.64 H new ATOM 781 N ARG A 47 6.029 6.019 -2.538 1.00 0.49 N ATOM 782 CA ARG A 47 5.668 6.516 -3.868 1.00 0.45 C ATOM 783 C ARG A 47 6.289 5.701 -5.008 1.00 0.41 C ATOM 784 O ARG A 47 5.735 5.694 -6.103 1.00 0.44 O ATOM 785 CB ARG A 47 6.085 7.984 -4.031 1.00 0.50 C ATOM 786 CG ARG A 47 5.226 8.667 -5.108 1.00 1.08 C ATOM 787 CD ARG A 47 5.873 9.970 -5.581 1.00 1.40 C ATOM 788 NE ARG A 47 5.072 10.599 -6.643 1.00 2.37 N ATOM 789 CZ ARG A 47 5.038 10.216 -7.927 1.00 3.49 C ATOM 790 NH1 ARG A 47 5.795 9.204 -8.353 1.00 4.16 N ATOM 791 NH2 ARG A 47 4.244 10.854 -8.788 1.00 4.65 N ATOM 0 H ARG A 47 6.776 6.556 -2.098 1.00 0.49 H new ATOM 0 HA ARG A 47 4.585 6.416 -3.936 1.00 0.45 H new ATOM 0 HB2 ARG A 47 5.974 8.508 -3.082 1.00 0.50 H new ATOM 0 HB3 ARG A 47 7.138 8.041 -4.306 1.00 0.50 H new ATOM 0 HG2 ARG A 47 5.095 7.993 -5.955 1.00 1.08 H new ATOM 0 HG3 ARG A 47 4.233 8.874 -4.709 1.00 1.08 H new ATOM 0 HD2 ARG A 47 5.973 10.657 -4.741 1.00 1.40 H new ATOM 0 HD3 ARG A 47 6.879 9.768 -5.950 1.00 1.40 H new ATOM 0 HE ARG A 47 4.492 11.396 -6.379 1.00 2.37 H new ATOM 0 HH11 ARG A 47 6.407 8.714 -7.700 1.00 4.16 H new ATOM 0 HH12 ARG A 47 5.762 8.920 -9.332 1.00 4.16 H new ATOM 0 HH21 ARG A 47 3.665 11.631 -8.469 1.00 4.65 H new ATOM 0 HH22 ARG A 47 4.216 10.565 -9.766 1.00 4.65 H new ATOM 805 N GLU A 48 7.422 5.031 -4.814 1.00 0.42 N ATOM 806 CA GLU A 48 8.042 4.290 -5.908 1.00 0.44 C ATOM 807 C GLU A 48 7.193 3.079 -6.285 1.00 0.43 C ATOM 808 O GLU A 48 7.084 2.731 -7.458 1.00 0.66 O ATOM 809 CB GLU A 48 9.444 3.820 -5.510 1.00 0.47 C ATOM 810 CG GLU A 48 10.575 4.701 -6.044 1.00 0.59 C ATOM 811 CD GLU A 48 11.753 3.821 -6.477 1.00 0.96 C ATOM 812 OE1 GLU A 48 12.208 3.003 -5.644 1.00 2.26 O ATOM 813 OE2 GLU A 48 12.121 3.904 -7.671 1.00 1.61 O ATOM 0 H GLU A 48 7.922 4.986 -3.926 1.00 0.42 H new ATOM 0 HA GLU A 48 8.116 4.957 -6.767 1.00 0.44 H new ATOM 0 HB2 GLU A 48 9.508 3.785 -4.422 1.00 0.47 H new ATOM 0 HB3 GLU A 48 9.590 2.802 -5.871 1.00 0.47 H new ATOM 0 HG2 GLU A 48 10.221 5.293 -6.888 1.00 0.59 H new ATOM 0 HG3 GLU A 48 10.896 5.403 -5.275 1.00 0.59 H new ATOM 820 N GLN A 49 6.573 2.441 -5.294 1.00 0.33 N ATOM 821 CA GLN A 49 5.727 1.283 -5.494 1.00 0.36 C ATOM 822 C GLN A 49 4.260 1.671 -5.367 1.00 0.35 C ATOM 823 O GLN A 49 3.373 0.825 -5.455 1.00 0.36 O ATOM 824 CB GLN A 49 6.088 0.240 -4.448 1.00 0.39 C ATOM 825 CG GLN A 49 7.428 -0.443 -4.705 1.00 0.45 C ATOM 826 CD GLN A 49 8.653 0.456 -4.714 1.00 2.06 C ATOM 827 OE1 GLN A 49 8.801 1.316 -3.865 1.00 4.12 O ATOM 828 NE2 GLN A 49 9.564 0.265 -5.658 1.00 1.91 N ATOM 0 H GLN A 49 6.650 2.724 -4.317 1.00 0.33 H new ATOM 0 HA GLN A 49 5.883 0.878 -6.494 1.00 0.36 H new ATOM 0 HB2 GLN A 49 6.114 0.715 -3.467 1.00 0.39 H new ATOM 0 HB3 GLN A 49 5.304 -0.517 -4.416 1.00 0.39 H new ATOM 0 HG2 GLN A 49 7.572 -1.210 -3.944 1.00 0.45 H new ATOM 0 HG3 GLN A 49 7.372 -0.954 -5.666 1.00 0.45 H new ATOM 0 HE21 GLN A 49 9.425 -0.460 -6.362 1.00 1.91 H new ATOM 0 HE22 GLN A 49 10.404 0.843 -5.680 1.00 1.91 H new ATOM 837 N ALA A 50 3.995 2.954 -5.135 1.00 0.41 N ATOM 838 CA ALA A 50 2.650 3.474 -5.078 1.00 0.40 C ATOM 839 C ALA A 50 1.847 3.098 -6.316 1.00 0.37 C ATOM 840 O ALA A 50 2.362 3.079 -7.431 1.00 0.45 O ATOM 841 CB ALA A 50 2.677 4.978 -4.927 1.00 0.53 C ATOM 0 H ALA A 50 4.717 3.658 -4.982 1.00 0.41 H new ATOM 0 HA ALA A 50 2.163 3.027 -4.211 1.00 0.40 H new ATOM 0 HB1 ALA A 50 1.656 5.358 -4.885 1.00 0.53 H new ATOM 0 HB2 ALA A 50 3.200 5.242 -4.008 1.00 0.53 H new ATOM 0 HB3 ALA A 50 3.194 5.420 -5.779 1.00 0.53 H new ATOM 847 N GLY A 51 0.557 2.830 -6.114 1.00 0.33 N ATOM 848 CA GLY A 51 -0.327 2.326 -7.147 1.00 0.39 C ATOM 849 C GLY A 51 0.254 1.076 -7.814 1.00 0.43 C ATOM 850 O GLY A 51 -0.037 0.807 -8.975 1.00 0.57 O ATOM 0 H GLY A 51 0.097 2.961 -5.213 1.00 0.33 H new ATOM 0 HA2 GLY A 51 -1.299 2.091 -6.714 1.00 0.39 H new ATOM 0 HA3 GLY A 51 -0.491 3.099 -7.898 1.00 0.39 H new ATOM 854 N GLY A 52 1.112 0.327 -7.121 1.00 0.39 N ATOM 855 CA GLY A 52 1.896 -0.735 -7.708 1.00 0.45 C ATOM 856 C GLY A 52 2.105 -1.827 -6.676 1.00 0.42 C ATOM 857 O GLY A 52 1.635 -1.726 -5.542 1.00 0.41 O ATOM 0 H GLY A 52 1.277 0.451 -6.122 1.00 0.39 H new ATOM 0 HA2 GLY A 52 1.387 -1.138 -8.584 1.00 0.45 H new ATOM 0 HA3 GLY A 52 2.857 -0.349 -8.047 1.00 0.45 H new ATOM 861 N ASP A 53 2.778 -2.897 -7.085 1.00 0.48 N ATOM 862 CA ASP A 53 2.969 -4.051 -6.228 1.00 0.46 C ATOM 863 C ASP A 53 4.225 -3.811 -5.412 1.00 0.45 C ATOM 864 O ASP A 53 5.345 -3.954 -5.898 1.00 0.59 O ATOM 865 CB ASP A 53 3.035 -5.341 -7.058 1.00 0.51 C ATOM 866 CG ASP A 53 2.155 -6.443 -6.463 1.00 1.77 C ATOM 867 OD1 ASP A 53 1.929 -6.405 -5.230 1.00 3.09 O ATOM 868 OD2 ASP A 53 1.625 -7.252 -7.258 1.00 2.55 O ATOM 0 H ASP A 53 3.200 -2.985 -8.009 1.00 0.48 H new ATOM 0 HA ASP A 53 2.125 -4.181 -5.550 1.00 0.46 H new ATOM 0 HB2 ASP A 53 2.717 -5.133 -8.080 1.00 0.51 H new ATOM 0 HB3 ASP A 53 4.067 -5.688 -7.110 1.00 0.51 H new ATOM 873 N ALA A 54 4.051 -3.345 -4.178 1.00 0.42 N ATOM 874 CA ALA A 54 5.189 -3.199 -3.295 1.00 0.41 C ATOM 875 C ALA A 54 5.399 -4.471 -2.488 1.00 0.41 C ATOM 876 O ALA A 54 6.378 -4.554 -1.755 1.00 0.45 O ATOM 877 CB ALA A 54 4.995 -2.001 -2.371 1.00 0.45 C ATOM 0 H ALA A 54 3.153 -3.070 -3.780 1.00 0.42 H new ATOM 0 HA ALA A 54 6.079 -3.025 -3.900 1.00 0.41 H new ATOM 0 HB1 ALA A 54 5.859 -1.905 -1.714 1.00 0.45 H new ATOM 0 HB2 ALA A 54 4.890 -1.095 -2.967 1.00 0.45 H new ATOM 0 HB3 ALA A 54 4.097 -2.146 -1.771 1.00 0.45 H new ATOM 883 N THR A 55 4.481 -5.439 -2.578 1.00 0.44 N ATOM 884 CA THR A 55 4.529 -6.651 -1.786 1.00 0.52 C ATOM 885 C THR A 55 5.877 -7.338 -1.911 1.00 0.54 C ATOM 886 O THR A 55 6.428 -7.775 -0.903 1.00 0.56 O ATOM 887 CB THR A 55 3.377 -7.576 -2.193 1.00 0.64 C ATOM 888 OG1 THR A 55 2.197 -6.849 -2.458 1.00 1.19 O ATOM 889 CG2 THR A 55 3.029 -8.485 -1.025 1.00 1.28 C ATOM 0 H THR A 55 3.682 -5.394 -3.210 1.00 0.44 H new ATOM 0 HA THR A 55 4.408 -6.393 -0.734 1.00 0.52 H new ATOM 0 HB THR A 55 3.705 -8.121 -3.078 1.00 0.64 H new ATOM 0 HG1 THR A 55 2.115 -6.699 -3.423 1.00 1.19 H new ATOM 0 HG21 THR A 55 2.210 -9.145 -1.309 1.00 1.28 H new ATOM 0 HG22 THR A 55 3.900 -9.083 -0.757 1.00 1.28 H new ATOM 0 HG23 THR A 55 2.727 -7.880 -0.170 1.00 1.28 H new ATOM 897 N GLU A 56 6.439 -7.368 -3.121 1.00 0.58 N ATOM 898 CA GLU A 56 7.761 -7.922 -3.336 1.00 0.64 C ATOM 899 C GLU A 56 8.785 -7.193 -2.486 1.00 0.58 C ATOM 900 O GLU A 56 9.573 -7.854 -1.828 1.00 0.74 O ATOM 901 CB GLU A 56 8.180 -7.836 -4.807 1.00 0.76 C ATOM 902 CG GLU A 56 7.280 -8.681 -5.709 1.00 1.74 C ATOM 903 CD GLU A 56 6.200 -7.813 -6.350 1.00 3.13 C ATOM 904 OE1 GLU A 56 5.182 -7.585 -5.660 1.00 4.76 O ATOM 905 OE2 GLU A 56 6.438 -7.363 -7.492 1.00 3.57 O ATOM 0 H GLU A 56 5.990 -7.012 -3.965 1.00 0.58 H new ATOM 0 HA GLU A 56 7.720 -8.972 -3.048 1.00 0.64 H new ATOM 0 HB2 GLU A 56 8.147 -6.796 -5.133 1.00 0.76 H new ATOM 0 HB3 GLU A 56 9.213 -8.170 -4.910 1.00 0.76 H new ATOM 0 HG2 GLU A 56 7.878 -9.159 -6.484 1.00 1.74 H new ATOM 0 HG3 GLU A 56 6.817 -9.478 -5.127 1.00 1.74 H new ATOM 912 N ASN A 57 8.767 -5.854 -2.464 1.00 0.56 N ATOM 913 CA ASN A 57 9.696 -5.083 -1.646 1.00 0.57 C ATOM 914 C ASN A 57 9.539 -5.489 -0.197 1.00 0.56 C ATOM 915 O ASN A 57 10.496 -5.940 0.407 1.00 0.68 O ATOM 916 CB ASN A 57 9.485 -3.565 -1.766 1.00 0.57 C ATOM 917 CG ASN A 57 10.532 -2.931 -2.658 1.00 0.84 C ATOM 918 OD1 ASN A 57 11.510 -2.372 -2.179 1.00 1.93 O ATOM 919 ND2 ASN A 57 10.356 -3.023 -3.967 1.00 1.95 N ATOM 0 H ASN A 57 8.116 -5.287 -3.006 1.00 0.56 H new ATOM 0 HA ASN A 57 10.700 -5.301 -2.010 1.00 0.57 H new ATOM 0 HB2 ASN A 57 8.492 -3.365 -2.169 1.00 0.57 H new ATOM 0 HB3 ASN A 57 9.525 -3.111 -0.776 1.00 0.57 H new ATOM 0 HD21 ASN A 57 11.045 -2.622 -4.604 1.00 1.95 H new ATOM 0 HD22 ASN A 57 9.531 -3.495 -4.339 1.00 1.95 H new ATOM 926 N PHE A 58 8.345 -5.327 0.366 1.00 0.51 N ATOM 927 CA PHE A 58 8.087 -5.677 1.762 1.00 0.54 C ATOM 928 C PHE A 58 8.676 -7.049 2.140 1.00 0.58 C ATOM 929 O PHE A 58 9.302 -7.177 3.194 1.00 0.71 O ATOM 930 CB PHE A 58 6.575 -5.587 2.021 1.00 0.60 C ATOM 931 CG PHE A 58 6.082 -6.341 3.242 1.00 0.99 C ATOM 932 CD1 PHE A 58 5.981 -7.741 3.178 1.00 2.49 C ATOM 933 CD2 PHE A 58 5.734 -5.672 4.429 1.00 1.34 C ATOM 934 CE1 PHE A 58 5.637 -8.487 4.313 1.00 3.12 C ATOM 935 CE2 PHE A 58 5.322 -6.412 5.552 1.00 1.66 C ATOM 936 CZ PHE A 58 5.304 -7.818 5.497 1.00 2.34 C ATOM 0 H PHE A 58 7.534 -4.953 -0.127 1.00 0.51 H new ATOM 0 HA PHE A 58 8.597 -4.965 2.411 1.00 0.54 H new ATOM 0 HB2 PHE A 58 6.303 -4.537 2.128 1.00 0.60 H new ATOM 0 HB3 PHE A 58 6.049 -5.965 1.144 1.00 0.60 H new ATOM 0 HD1 PHE A 58 6.171 -8.248 2.243 1.00 2.49 H new ATOM 0 HD2 PHE A 58 5.783 -4.594 4.478 1.00 1.34 H new ATOM 0 HE1 PHE A 58 5.629 -9.566 4.275 1.00 3.12 H new ATOM 0 HE2 PHE A 58 5.020 -5.902 6.455 1.00 1.66 H new ATOM 0 HZ PHE A 58 5.031 -8.385 6.375 1.00 2.34 H new ATOM 946 N GLU A 59 8.466 -8.062 1.295 1.00 0.56 N ATOM 947 CA GLU A 59 8.915 -9.432 1.536 1.00 0.64 C ATOM 948 C GLU A 59 10.440 -9.514 1.424 1.00 0.65 C ATOM 949 O GLU A 59 11.086 -10.187 2.222 1.00 0.74 O ATOM 950 CB GLU A 59 8.222 -10.368 0.525 1.00 0.78 C ATOM 951 CG GLU A 59 6.954 -11.027 1.096 1.00 1.01 C ATOM 952 CD GLU A 59 7.246 -12.308 1.879 1.00 1.23 C ATOM 953 OE1 GLU A 59 8.202 -12.287 2.683 1.00 1.96 O ATOM 954 OE2 GLU A 59 6.471 -13.275 1.707 1.00 2.24 O ATOM 0 H GLU A 59 7.971 -7.949 0.410 1.00 0.56 H new ATOM 0 HA GLU A 59 8.645 -9.744 2.545 1.00 0.64 H new ATOM 0 HB2 GLU A 59 7.961 -9.801 -0.368 1.00 0.78 H new ATOM 0 HB3 GLU A 59 8.922 -11.144 0.216 1.00 0.78 H new ATOM 0 HG2 GLU A 59 6.445 -10.317 1.748 1.00 1.01 H new ATOM 0 HG3 GLU A 59 6.270 -11.256 0.278 1.00 1.01 H new ATOM 961 N ASP A 60 11.026 -8.784 0.474 1.00 0.63 N ATOM 962 CA ASP A 60 12.468 -8.750 0.236 1.00 0.70 C ATOM 963 C ASP A 60 13.174 -8.127 1.437 1.00 0.66 C ATOM 964 O ASP A 60 14.257 -8.556 1.829 1.00 0.84 O ATOM 965 CB ASP A 60 12.787 -7.902 -1.017 1.00 0.79 C ATOM 966 CG ASP A 60 13.459 -8.677 -2.151 1.00 1.24 C ATOM 967 OD1 ASP A 60 13.286 -9.914 -2.214 1.00 2.53 O ATOM 968 OD2 ASP A 60 14.137 -8.006 -2.962 1.00 1.91 O ATOM 0 H ASP A 60 10.500 -8.188 -0.164 1.00 0.63 H new ATOM 0 HA ASP A 60 12.816 -9.772 0.083 1.00 0.70 H new ATOM 0 HB2 ASP A 60 11.861 -7.466 -1.391 1.00 0.79 H new ATOM 0 HB3 ASP A 60 13.434 -7.075 -0.726 1.00 0.79 H new ATOM 973 N VAL A 61 12.560 -7.089 2.012 1.00 0.55 N ATOM 974 CA VAL A 61 13.078 -6.364 3.158 1.00 0.67 C ATOM 975 C VAL A 61 13.101 -7.319 4.345 1.00 0.65 C ATOM 976 O VAL A 61 14.079 -7.341 5.090 1.00 0.94 O ATOM 977 CB VAL A 61 12.207 -5.123 3.450 1.00 0.84 C ATOM 978 CG1 VAL A 61 12.635 -4.397 4.731 1.00 1.56 C ATOM 979 CG2 VAL A 61 12.275 -4.073 2.331 1.00 2.04 C ATOM 0 H VAL A 61 11.667 -6.726 1.679 1.00 0.55 H new ATOM 0 HA VAL A 61 14.088 -6.005 2.959 1.00 0.67 H new ATOM 0 HB VAL A 61 11.198 -5.525 3.543 1.00 0.84 H new ATOM 0 HG11 VAL A 61 11.991 -3.532 4.891 1.00 1.56 H new ATOM 0 HG12 VAL A 61 12.549 -5.075 5.580 1.00 1.56 H new ATOM 0 HG13 VAL A 61 13.669 -4.067 4.634 1.00 1.56 H new ATOM 0 HG21 VAL A 61 11.644 -3.223 2.590 1.00 2.04 H new ATOM 0 HG22 VAL A 61 13.305 -3.736 2.210 1.00 2.04 H new ATOM 0 HG23 VAL A 61 11.925 -4.513 1.397 1.00 2.04 H new ATOM 989 N GLY A 62 12.035 -8.102 4.537 1.00 0.58 N ATOM 990 CA GLY A 62 11.990 -9.022 5.658 1.00 0.90 C ATOM 991 C GLY A 62 11.340 -8.334 6.850 1.00 1.00 C ATOM 992 O GLY A 62 11.758 -8.566 7.983 1.00 1.93 O ATOM 0 H GLY A 62 11.209 -8.112 3.938 1.00 0.58 H new ATOM 0 HA2 GLY A 62 11.426 -9.915 5.388 1.00 0.90 H new ATOM 0 HA3 GLY A 62 12.998 -9.347 5.917 1.00 0.90 H new ATOM 996 N HIS A 63 10.358 -7.455 6.586 1.00 0.51 N ATOM 997 CA HIS A 63 9.728 -6.577 7.566 1.00 0.48 C ATOM 998 C HIS A 63 9.371 -7.284 8.873 1.00 0.59 C ATOM 999 O HIS A 63 9.049 -8.472 8.900 1.00 1.18 O ATOM 1000 CB HIS A 63 8.446 -5.956 6.986 1.00 0.53 C ATOM 1001 CG HIS A 63 8.626 -4.654 6.253 1.00 0.47 C ATOM 1002 ND1 HIS A 63 8.893 -4.535 4.916 1.00 0.46 N ATOM 1003 CD2 HIS A 63 8.440 -3.395 6.765 1.00 0.43 C ATOM 1004 CE1 HIS A 63 8.873 -3.224 4.611 1.00 0.42 C ATOM 1005 NE2 HIS A 63 8.599 -2.488 5.707 1.00 0.39 N ATOM 0 H HIS A 63 9.973 -7.338 5.649 1.00 0.51 H new ATOM 0 HA HIS A 63 10.467 -5.808 7.791 1.00 0.48 H new ATOM 0 HB2 HIS A 63 7.992 -6.676 6.305 1.00 0.53 H new ATOM 0 HB3 HIS A 63 7.740 -5.798 7.801 1.00 0.53 H new ATOM 0 HD1 HIS A 63 9.074 -5.301 4.268 1.00 0.46 H new ATOM 0 HD2 HIS A 63 8.213 -3.148 7.792 1.00 0.43 H new ATOM 0 HE1 HIS A 63 9.051 -2.818 3.626 1.00 0.42 H new ATOM 1013 N SER A 64 9.353 -6.499 9.951 1.00 0.52 N ATOM 1014 CA SER A 64 8.957 -6.935 11.272 1.00 0.58 C ATOM 1015 C SER A 64 7.440 -7.142 11.366 1.00 0.56 C ATOM 1016 O SER A 64 6.665 -6.799 10.469 1.00 0.56 O ATOM 1017 CB SER A 64 9.380 -5.837 12.245 1.00 0.73 C ATOM 1018 OG SER A 64 8.710 -4.655 11.847 1.00 2.16 O ATOM 0 H SER A 64 9.623 -5.516 9.918 1.00 0.52 H new ATOM 0 HA SER A 64 9.429 -7.890 11.504 1.00 0.58 H new ATOM 0 HB2 SER A 64 9.116 -6.105 13.268 1.00 0.73 H new ATOM 0 HB3 SER A 64 10.460 -5.695 12.221 1.00 0.73 H new ATOM 0 HG SER A 64 8.954 -3.922 12.450 1.00 2.16 H new ATOM 1024 N THR A 65 6.989 -7.666 12.503 1.00 0.67 N ATOM 1025 CA THR A 65 5.583 -7.900 12.742 1.00 0.74 C ATOM 1026 C THR A 65 4.817 -6.604 13.018 1.00 0.70 C ATOM 1027 O THR A 65 3.711 -6.444 12.509 1.00 0.72 O ATOM 1028 CB THR A 65 5.493 -8.899 13.889 1.00 0.91 C ATOM 1029 OG1 THR A 65 6.119 -10.093 13.466 1.00 1.05 O ATOM 1030 CG2 THR A 65 4.050 -9.164 14.286 1.00 1.01 C ATOM 0 H THR A 65 7.594 -7.937 13.278 1.00 0.67 H new ATOM 0 HA THR A 65 5.104 -8.309 11.852 1.00 0.74 H new ATOM 0 HB THR A 65 5.991 -8.494 14.770 1.00 0.91 H new ATOM 0 HG1 THR A 65 6.078 -10.757 14.186 1.00 1.05 H new ATOM 0 HG21 THR A 65 4.024 -9.881 15.107 1.00 1.01 H new ATOM 0 HG22 THR A 65 3.583 -8.232 14.604 1.00 1.01 H new ATOM 0 HG23 THR A 65 3.506 -9.570 13.433 1.00 1.01 H new ATOM 1038 N ASP A 66 5.410 -5.644 13.736 1.00 0.75 N ATOM 1039 CA ASP A 66 4.781 -4.339 13.980 1.00 0.85 C ATOM 1040 C ASP A 66 4.393 -3.664 12.661 1.00 0.74 C ATOM 1041 O ASP A 66 3.414 -2.926 12.562 1.00 0.80 O ATOM 1042 CB ASP A 66 5.765 -3.438 14.744 1.00 1.05 C ATOM 1043 CG ASP A 66 5.370 -3.279 16.207 1.00 1.47 C ATOM 1044 OD1 ASP A 66 4.352 -2.598 16.446 1.00 2.30 O ATOM 1045 OD2 ASP A 66 6.104 -3.836 17.052 1.00 2.18 O ATOM 0 H ASP A 66 6.331 -5.747 14.161 1.00 0.75 H new ATOM 0 HA ASP A 66 3.877 -4.493 14.569 1.00 0.85 H new ATOM 0 HB2 ASP A 66 6.768 -3.861 14.682 1.00 1.05 H new ATOM 0 HB3 ASP A 66 5.803 -2.457 14.269 1.00 1.05 H new ATOM 1050 N ALA A 67 5.152 -3.945 11.604 1.00 0.65 N ATOM 1051 CA ALA A 67 4.842 -3.420 10.293 1.00 0.63 C ATOM 1052 C ALA A 67 3.759 -4.236 9.604 1.00 0.64 C ATOM 1053 O ALA A 67 2.913 -3.682 8.901 1.00 0.86 O ATOM 1054 CB ALA A 67 6.108 -3.449 9.460 1.00 0.68 C ATOM 0 H ALA A 67 5.984 -4.534 11.638 1.00 0.65 H new ATOM 0 HA ALA A 67 4.468 -2.402 10.399 1.00 0.63 H new ATOM 0 HB1 ALA A 67 5.898 -3.057 8.465 1.00 0.68 H new ATOM 0 HB2 ALA A 67 6.872 -2.836 9.938 1.00 0.68 H new ATOM 0 HB3 ALA A 67 6.466 -4.475 9.377 1.00 0.68 H new ATOM 1060 N ARG A 68 3.745 -5.556 9.809 1.00 0.53 N ATOM 1061 CA ARG A 68 2.638 -6.331 9.274 1.00 0.61 C ATOM 1062 C ARG A 68 1.314 -5.735 9.834 1.00 0.70 C ATOM 1063 O ARG A 68 0.286 -5.809 9.171 1.00 0.83 O ATOM 1064 CB ARG A 68 2.701 -7.800 9.678 1.00 0.63 C ATOM 1065 CG ARG A 68 3.292 -8.652 8.553 1.00 1.26 C ATOM 1066 CD ARG A 68 4.651 -9.237 8.946 1.00 2.20 C ATOM 1067 NE ARG A 68 4.930 -10.448 8.166 1.00 2.91 N ATOM 1068 CZ ARG A 68 4.259 -11.600 8.311 1.00 2.92 C ATOM 1069 NH1 ARG A 68 3.314 -11.708 9.250 1.00 3.31 N ATOM 1070 NH2 ARG A 68 4.521 -12.633 7.514 1.00 3.58 N ATOM 0 H ARG A 68 4.454 -6.085 10.317 1.00 0.53 H new ATOM 0 HA ARG A 68 2.690 -6.279 8.186 1.00 0.61 H new ATOM 0 HB2 ARG A 68 3.307 -7.908 10.578 1.00 0.63 H new ATOM 0 HB3 ARG A 68 1.701 -8.157 9.923 1.00 0.63 H new ATOM 0 HG2 ARG A 68 2.604 -9.461 8.308 1.00 1.26 H new ATOM 0 HG3 ARG A 68 3.402 -8.044 7.655 1.00 1.26 H new ATOM 0 HD2 ARG A 68 5.435 -8.499 8.777 1.00 2.20 H new ATOM 0 HD3 ARG A 68 4.659 -9.472 10.010 1.00 2.20 H new ATOM 0 HE ARG A 68 5.678 -10.412 7.473 1.00 2.91 H new ATOM 0 HH11 ARG A 68 3.104 -10.915 9.856 1.00 3.31 H new ATOM 0 HH12 ARG A 68 2.803 -12.584 9.361 1.00 3.31 H new ATOM 0 HH21 ARG A 68 5.234 -12.550 6.790 1.00 3.58 H new ATOM 0 HH22 ARG A 68 4.008 -13.508 7.627 1.00 3.58 H new ATOM 1084 N GLU A 69 1.323 -5.177 11.060 1.00 0.69 N ATOM 1085 CA GLU A 69 0.148 -4.595 11.721 1.00 0.83 C ATOM 1086 C GLU A 69 -0.301 -3.304 11.055 1.00 0.99 C ATOM 1087 O GLU A 69 -1.446 -3.227 10.619 1.00 1.20 O ATOM 1088 CB GLU A 69 0.411 -4.305 13.210 1.00 1.03 C ATOM 1089 CG GLU A 69 -0.009 -5.473 14.101 1.00 1.15 C ATOM 1090 CD GLU A 69 -0.037 -5.066 15.575 1.00 1.63 C ATOM 1091 OE1 GLU A 69 -0.926 -4.256 15.922 1.00 2.44 O ATOM 1092 OE2 GLU A 69 0.803 -5.596 16.333 1.00 2.71 O ATOM 0 H GLU A 69 2.168 -5.119 11.628 1.00 0.69 H new ATOM 0 HA GLU A 69 -0.640 -5.343 11.629 1.00 0.83 H new ATOM 0 HB2 GLU A 69 1.471 -4.099 13.358 1.00 1.03 H new ATOM 0 HB3 GLU A 69 -0.133 -3.408 13.507 1.00 1.03 H new ATOM 0 HG2 GLU A 69 -0.995 -5.826 13.800 1.00 1.15 H new ATOM 0 HG3 GLU A 69 0.682 -6.304 13.964 1.00 1.15 H new ATOM 1099 N LEU A 70 0.556 -2.281 10.976 1.00 0.94 N ATOM 1100 CA LEU A 70 0.206 -1.022 10.347 1.00 1.10 C ATOM 1101 C LEU A 70 -0.353 -1.242 8.918 1.00 1.13 C ATOM 1102 O LEU A 70 -1.249 -0.527 8.492 1.00 1.27 O ATOM 1103 CB LEU A 70 1.444 -0.106 10.386 1.00 1.11 C ATOM 1104 CG LEU A 70 1.579 0.985 11.455 1.00 1.15 C ATOM 1105 CD1 LEU A 70 0.278 1.686 11.793 1.00 3.15 C ATOM 1106 CD2 LEU A 70 2.153 0.394 12.722 1.00 1.41 C ATOM 0 H LEU A 70 1.506 -2.311 11.347 1.00 0.94 H new ATOM 0 HA LEU A 70 -0.601 -0.532 10.893 1.00 1.10 H new ATOM 0 HB2 LEU A 70 2.318 -0.752 10.475 1.00 1.11 H new ATOM 0 HB3 LEU A 70 1.509 0.386 9.416 1.00 1.11 H new ATOM 0 HG LEU A 70 2.244 1.736 11.028 1.00 1.15 H new ATOM 0 HD11 LEU A 70 0.460 2.442 12.556 1.00 3.15 H new ATOM 0 HD12 LEU A 70 -0.122 2.163 10.898 1.00 3.15 H new ATOM 0 HD13 LEU A 70 -0.441 0.958 12.168 1.00 3.15 H new ATOM 0 HD21 LEU A 70 2.246 1.174 13.478 1.00 1.41 H new ATOM 0 HD22 LEU A 70 1.491 -0.390 13.090 1.00 1.41 H new ATOM 0 HD23 LEU A 70 3.136 -0.029 12.514 1.00 1.41 H new ATOM 1118 N SER A 71 0.054 -2.305 8.211 1.00 1.03 N ATOM 1119 CA SER A 71 -0.578 -2.818 6.982 1.00 1.14 C ATOM 1120 C SER A 71 -2.087 -2.889 7.101 1.00 1.16 C ATOM 1121 O SER A 71 -2.834 -2.319 6.304 1.00 1.16 O ATOM 1122 CB SER A 71 0.115 -4.145 6.640 1.00 1.04 C ATOM 1123 OG SER A 71 -0.737 -5.263 6.697 1.00 2.25 O ATOM 0 H SER A 71 0.866 -2.856 8.489 1.00 1.03 H new ATOM 0 HA SER A 71 -0.437 -2.134 6.145 1.00 1.14 H new ATOM 0 HB2 SER A 71 0.540 -4.075 5.639 1.00 1.04 H new ATOM 0 HB3 SER A 71 0.946 -4.298 7.329 1.00 1.04 H new ATOM 0 HG SER A 71 -0.617 -5.722 7.554 1.00 2.25 H new ATOM 1129 N LYS A 72 -2.549 -3.536 8.152 1.00 1.20 N ATOM 1130 CA LYS A 72 -3.954 -3.673 8.405 1.00 1.25 C ATOM 1131 C LYS A 72 -4.569 -2.324 8.774 1.00 1.06 C ATOM 1132 O LYS A 72 -5.721 -2.075 8.433 1.00 1.10 O ATOM 1133 CB LYS A 72 -4.090 -4.744 9.491 1.00 1.53 C ATOM 1134 CG LYS A 72 -5.151 -5.757 9.068 1.00 2.09 C ATOM 1135 CD LYS A 72 -6.554 -5.230 9.363 1.00 2.58 C ATOM 1136 CE LYS A 72 -7.568 -6.204 8.767 1.00 3.16 C ATOM 1137 NZ LYS A 72 -8.792 -6.289 9.588 1.00 3.89 N ATOM 0 H LYS A 72 -1.953 -3.979 8.851 1.00 1.20 H new ATOM 0 HA LYS A 72 -4.510 -3.991 7.523 1.00 1.25 H new ATOM 0 HB2 LYS A 72 -3.134 -5.244 9.647 1.00 1.53 H new ATOM 0 HB3 LYS A 72 -4.367 -4.284 10.439 1.00 1.53 H new ATOM 0 HG2 LYS A 72 -5.054 -5.969 8.003 1.00 2.09 H new ATOM 0 HG3 LYS A 72 -4.993 -6.698 9.596 1.00 2.09 H new ATOM 0 HD2 LYS A 72 -6.706 -5.135 10.438 1.00 2.58 H new ATOM 0 HD3 LYS A 72 -6.684 -4.237 8.934 1.00 2.58 H new ATOM 0 HE2 LYS A 72 -7.828 -5.886 7.758 1.00 3.16 H new ATOM 0 HE3 LYS A 72 -7.117 -7.193 8.683 1.00 3.16 H new ATOM 0 HZ1 LYS A 72 -9.457 -6.960 9.152 1.00 3.89 H new ATOM 0 HZ2 LYS A 72 -8.547 -6.617 10.544 1.00 3.89 H new ATOM 0 HZ3 LYS A 72 -9.236 -5.350 9.647 1.00 3.89 H new ATOM 1151 N THR A 73 -3.814 -1.424 9.403 1.00 1.00 N ATOM 1152 CA THR A 73 -4.315 -0.097 9.738 1.00 0.93 C ATOM 1153 C THR A 73 -4.258 0.840 8.524 1.00 0.74 C ATOM 1154 O THR A 73 -4.693 1.985 8.620 1.00 0.77 O ATOM 1155 CB THR A 73 -3.553 0.466 10.952 1.00 1.17 C ATOM 1156 OG1 THR A 73 -2.307 0.983 10.586 1.00 3.15 O ATOM 1157 CG2 THR A 73 -3.310 -0.606 12.018 1.00 2.77 C ATOM 0 H THR A 73 -2.850 -1.593 9.691 1.00 1.00 H new ATOM 0 HA THR A 73 -5.366 -0.176 10.017 1.00 0.93 H new ATOM 0 HB THR A 73 -4.185 1.258 11.355 1.00 1.17 H new ATOM 0 HG1 THR A 73 -1.986 0.524 9.782 1.00 3.15 H new ATOM 0 HG21 THR A 73 -2.770 -0.168 12.858 1.00 2.77 H new ATOM 0 HG22 THR A 73 -4.266 -0.997 12.366 1.00 2.77 H new ATOM 0 HG23 THR A 73 -2.721 -1.417 11.591 1.00 2.77 H new ATOM 1165 N PHE A 74 -3.710 0.384 7.394 1.00 0.67 N ATOM 1166 CA PHE A 74 -3.596 1.147 6.160 1.00 0.52 C ATOM 1167 C PHE A 74 -4.513 0.608 5.086 1.00 0.47 C ATOM 1168 O PHE A 74 -4.638 1.225 4.035 1.00 0.51 O ATOM 1169 CB PHE A 74 -2.150 1.139 5.684 1.00 0.61 C ATOM 1170 CG PHE A 74 -1.176 1.744 6.646 1.00 0.58 C ATOM 1171 CD1 PHE A 74 -1.566 2.727 7.577 1.00 1.59 C ATOM 1172 CD2 PHE A 74 0.147 1.290 6.599 1.00 1.82 C ATOM 1173 CE1 PHE A 74 -0.636 3.212 8.502 1.00 1.60 C ATOM 1174 CE2 PHE A 74 1.087 1.841 7.461 1.00 1.85 C ATOM 1175 CZ PHE A 74 0.680 2.749 8.444 1.00 0.70 C ATOM 0 H PHE A 74 -3.323 -0.557 7.316 1.00 0.67 H new ATOM 0 HA PHE A 74 -3.903 2.173 6.363 1.00 0.52 H new ATOM 0 HB2 PHE A 74 -1.852 0.110 5.484 1.00 0.61 H new ATOM 0 HB3 PHE A 74 -2.089 1.677 4.738 1.00 0.61 H new ATOM 0 HD1 PHE A 74 -2.578 3.104 7.576 1.00 1.59 H new ATOM 0 HD2 PHE A 74 0.434 0.519 5.900 1.00 1.82 H new ATOM 0 HE1 PHE A 74 -0.931 3.933 9.250 1.00 1.60 H new ATOM 0 HE2 PHE A 74 2.128 1.569 7.372 1.00 1.85 H new ATOM 0 HZ PHE A 74 1.397 3.099 9.172 1.00 0.70 H new ATOM 1185 N ILE A 75 -5.174 -0.517 5.327 1.00 0.47 N ATOM 1186 CA ILE A 75 -6.153 -1.019 4.398 1.00 0.48 C ATOM 1187 C ILE A 75 -7.270 0.011 4.264 1.00 0.47 C ATOM 1188 O ILE A 75 -7.877 0.433 5.246 1.00 0.56 O ATOM 1189 CB ILE A 75 -6.607 -2.415 4.875 1.00 0.59 C ATOM 1190 CG1 ILE A 75 -6.238 -3.461 3.830 1.00 0.78 C ATOM 1191 CG2 ILE A 75 -8.107 -2.559 5.137 1.00 0.84 C ATOM 1192 CD1 ILE A 75 -5.847 -4.776 4.504 1.00 0.97 C ATOM 0 H ILE A 75 -5.044 -1.092 6.160 1.00 0.47 H new ATOM 0 HA ILE A 75 -5.751 -1.157 3.394 1.00 0.48 H new ATOM 0 HB ILE A 75 -6.094 -2.558 5.826 1.00 0.59 H new ATOM 0 HG12 ILE A 75 -7.081 -3.626 3.159 1.00 0.78 H new ATOM 0 HG13 ILE A 75 -5.411 -3.098 3.220 1.00 0.78 H new ATOM 0 HG21 ILE A 75 -8.323 -3.575 5.467 1.00 0.84 H new ATOM 0 HG22 ILE A 75 -8.411 -1.854 5.911 1.00 0.84 H new ATOM 0 HG23 ILE A 75 -8.658 -2.351 4.220 1.00 0.84 H new ATOM 0 HD11 ILE A 75 -5.587 -5.512 3.743 1.00 0.97 H new ATOM 0 HD12 ILE A 75 -4.990 -4.610 5.156 1.00 0.97 H new ATOM 0 HD13 ILE A 75 -6.686 -5.146 5.094 1.00 0.97 H new ATOM 1204 N ILE A 76 -7.555 0.393 3.025 1.00 0.45 N ATOM 1205 CA ILE A 76 -8.671 1.257 2.681 1.00 0.47 C ATOM 1206 C ILE A 76 -9.614 0.553 1.721 1.00 0.58 C ATOM 1207 O ILE A 76 -10.522 1.201 1.200 1.00 0.78 O ATOM 1208 CB ILE A 76 -8.174 2.583 2.102 1.00 0.43 C ATOM 1209 CG1 ILE A 76 -7.331 2.398 0.828 1.00 0.43 C ATOM 1210 CG2 ILE A 76 -7.374 3.332 3.152 1.00 0.41 C ATOM 1211 CD1 ILE A 76 -8.228 2.276 -0.387 1.00 0.62 C ATOM 0 H ILE A 76 -7.004 0.103 2.217 1.00 0.45 H new ATOM 0 HA ILE A 76 -9.227 1.482 3.591 1.00 0.47 H new ATOM 0 HB ILE A 76 -9.053 3.161 1.818 1.00 0.43 H new ATOM 0 HG12 ILE A 76 -6.655 3.245 0.705 1.00 0.43 H new ATOM 0 HG13 ILE A 76 -6.711 1.506 0.921 1.00 0.43 H new ATOM 0 HG21 ILE A 76 -7.022 4.276 2.736 1.00 0.41 H new ATOM 0 HG22 ILE A 76 -8.006 3.530 4.018 1.00 0.41 H new ATOM 0 HG23 ILE A 76 -6.519 2.728 3.457 1.00 0.41 H new ATOM 0 HD11 ILE A 76 -7.616 2.146 -1.279 1.00 0.62 H new ATOM 0 HD12 ILE A 76 -8.885 1.415 -0.269 1.00 0.62 H new ATOM 0 HD13 ILE A 76 -8.829 3.180 -0.488 1.00 0.62 H new ATOM 1223 N GLY A 77 -9.382 -0.738 1.471 1.00 0.56 N ATOM 1224 CA GLY A 77 -10.219 -1.596 0.669 1.00 0.60 C ATOM 1225 C GLY A 77 -9.451 -2.862 0.322 1.00 0.50 C ATOM 1226 O GLY A 77 -8.268 -2.999 0.635 1.00 0.57 O ATOM 0 H GLY A 77 -8.566 -1.223 1.844 1.00 0.56 H new ATOM 0 HA2 GLY A 77 -11.130 -1.847 1.213 1.00 0.60 H new ATOM 0 HA3 GLY A 77 -10.523 -1.080 -0.242 1.00 0.60 H new ATOM 1230 N GLU A 78 -10.131 -3.792 -0.337 1.00 0.66 N ATOM 1231 CA GLU A 78 -9.533 -4.996 -0.866 1.00 0.77 C ATOM 1232 C GLU A 78 -9.660 -4.903 -2.381 1.00 0.76 C ATOM 1233 O GLU A 78 -10.557 -4.233 -2.891 1.00 0.81 O ATOM 1234 CB GLU A 78 -10.194 -6.246 -0.252 1.00 0.92 C ATOM 1235 CG GLU A 78 -11.705 -6.098 -0.005 1.00 2.57 C ATOM 1236 CD GLU A 78 -12.328 -7.386 0.544 1.00 2.88 C ATOM 1237 OE1 GLU A 78 -12.037 -8.465 -0.020 1.00 2.80 O ATOM 1238 OE2 GLU A 78 -13.066 -7.277 1.549 1.00 4.02 O ATOM 0 H GLU A 78 -11.132 -3.722 -0.518 1.00 0.66 H new ATOM 0 HA GLU A 78 -8.479 -5.091 -0.604 1.00 0.77 H new ATOM 0 HB2 GLU A 78 -10.026 -7.095 -0.914 1.00 0.92 H new ATOM 0 HB3 GLU A 78 -9.703 -6.477 0.693 1.00 0.92 H new ATOM 0 HG2 GLU A 78 -11.879 -5.283 0.698 1.00 2.57 H new ATOM 0 HG3 GLU A 78 -12.199 -5.825 -0.937 1.00 2.57 H new ATOM 1245 N LEU A 79 -8.714 -5.519 -3.090 1.00 0.80 N ATOM 1246 CA LEU A 79 -8.710 -5.579 -4.540 1.00 0.84 C ATOM 1247 C LEU A 79 -10.015 -6.224 -5.003 1.00 0.69 C ATOM 1248 O LEU A 79 -10.526 -7.107 -4.316 1.00 0.87 O ATOM 1249 CB LEU A 79 -7.484 -6.402 -4.975 1.00 1.31 C ATOM 1250 CG LEU A 79 -6.353 -5.517 -5.503 1.00 0.77 C ATOM 1251 CD1 LEU A 79 -5.866 -4.506 -4.474 1.00 1.71 C ATOM 1252 CD2 LEU A 79 -5.134 -6.338 -5.928 1.00 1.31 C ATOM 0 H LEU A 79 -7.920 -5.995 -2.661 1.00 0.80 H new ATOM 0 HA LEU A 79 -8.644 -4.587 -4.988 1.00 0.84 H new ATOM 0 HB2 LEU A 79 -7.122 -6.986 -4.129 1.00 1.31 H new ATOM 0 HB3 LEU A 79 -7.780 -7.111 -5.748 1.00 1.31 H new ATOM 0 HG LEU A 79 -6.787 -4.998 -6.358 1.00 0.77 H new ATOM 0 HD11 LEU A 79 -5.064 -3.906 -4.904 1.00 1.71 H new ATOM 0 HD12 LEU A 79 -6.691 -3.855 -4.185 1.00 1.71 H new ATOM 0 HD13 LEU A 79 -5.494 -5.032 -3.595 1.00 1.71 H new ATOM 0 HD21 LEU A 79 -4.356 -5.670 -6.296 1.00 1.31 H new ATOM 0 HD22 LEU A 79 -4.756 -6.898 -5.073 1.00 1.31 H new ATOM 0 HD23 LEU A 79 -5.420 -7.032 -6.718 1.00 1.31 H new ATOM 1264 N HIS A 80 -10.550 -5.794 -6.147 1.00 0.57 N ATOM 1265 CA HIS A 80 -11.787 -6.344 -6.691 1.00 0.68 C ATOM 1266 C HIS A 80 -11.768 -7.874 -6.780 1.00 1.02 C ATOM 1267 O HIS A 80 -10.716 -8.502 -6.928 1.00 1.21 O ATOM 1268 CB HIS A 80 -12.088 -5.767 -8.083 1.00 0.69 C ATOM 1269 CG HIS A 80 -13.168 -4.723 -8.073 1.00 0.73 C ATOM 1270 ND1 HIS A 80 -14.235 -4.631 -8.941 1.00 1.24 N ATOM 1271 CD2 HIS A 80 -13.216 -3.645 -7.240 1.00 0.90 C ATOM 1272 CE1 HIS A 80 -14.903 -3.502 -8.638 1.00 1.22 C ATOM 1273 NE2 HIS A 80 -14.316 -2.873 -7.614 1.00 1.02 N ATOM 0 H HIS A 80 -10.138 -5.057 -6.719 1.00 0.57 H new ATOM 0 HA HIS A 80 -12.572 -6.054 -5.993 1.00 0.68 H new ATOM 0 HB2 HIS A 80 -11.176 -5.333 -8.493 1.00 0.69 H new ATOM 0 HB3 HIS A 80 -12.383 -6.578 -8.749 1.00 0.69 H new ATOM 0 HD2 HIS A 80 -12.528 -3.428 -6.437 1.00 0.90 H new ATOM 0 HE1 HIS A 80 -15.788 -3.153 -9.150 1.00 1.22 H new ATOM 0 HE2 HIS A 80 -14.616 -1.996 -7.188 1.00 1.02 H new ATOM 1281 N PRO A 81 -12.961 -8.488 -6.733 1.00 1.38 N ATOM 1282 CA PRO A 81 -13.116 -9.924 -6.733 1.00 1.84 C ATOM 1283 C PRO A 81 -12.834 -10.465 -8.122 1.00 1.83 C ATOM 1284 O PRO A 81 -13.747 -10.588 -8.926 1.00 2.84 O ATOM 1285 CB PRO A 81 -14.552 -10.200 -6.276 1.00 2.33 C ATOM 1286 CG PRO A 81 -15.316 -8.912 -6.574 1.00 2.20 C ATOM 1287 CD PRO A 81 -14.249 -7.825 -6.682 1.00 1.59 C ATOM 0 HA PRO A 81 -12.416 -10.421 -6.062 1.00 1.84 H new ATOM 0 HB2 PRO A 81 -14.981 -11.046 -6.812 1.00 2.33 H new ATOM 0 HB3 PRO A 81 -14.588 -10.444 -5.214 1.00 2.33 H new ATOM 0 HG2 PRO A 81 -15.885 -8.998 -7.500 1.00 2.20 H new ATOM 0 HG3 PRO A 81 -16.029 -8.686 -5.781 1.00 2.20 H new ATOM 0 HD2 PRO A 81 -14.406 -7.220 -7.575 1.00 1.59 H new ATOM 0 HD3 PRO A 81 -14.300 -7.150 -5.828 1.00 1.59 H new ATOM 1295 N ASP A 82 -11.561 -10.772 -8.362 1.00 2.13 N ATOM 1296 CA ASP A 82 -10.993 -11.301 -9.600 1.00 2.41 C ATOM 1297 C ASP A 82 -9.489 -11.050 -9.585 1.00 2.37 C ATOM 1298 O ASP A 82 -8.718 -11.898 -10.029 1.00 2.67 O ATOM 1299 CB ASP A 82 -11.630 -10.682 -10.864 1.00 2.63 C ATOM 1300 CG ASP A 82 -12.751 -11.543 -11.460 1.00 3.39 C ATOM 1301 OD1 ASP A 82 -12.700 -12.779 -11.259 1.00 4.61 O ATOM 1302 OD2 ASP A 82 -13.607 -10.966 -12.168 1.00 3.54 O ATOM 0 H ASP A 82 -10.847 -10.648 -7.644 1.00 2.13 H new ATOM 0 HA ASP A 82 -11.206 -12.369 -9.645 1.00 2.41 H new ATOM 0 HB2 ASP A 82 -12.029 -9.698 -10.617 1.00 2.63 H new ATOM 0 HB3 ASP A 82 -10.856 -10.533 -11.617 1.00 2.63 H new ATOM 1307 N ASP A 83 -9.038 -9.952 -8.969 1.00 2.16 N ATOM 1308 CA ASP A 83 -7.640 -9.542 -9.057 1.00 2.24 C ATOM 1309 C ASP A 83 -6.777 -10.465 -8.196 1.00 2.38 C ATOM 1310 O ASP A 83 -5.561 -10.537 -8.360 1.00 2.67 O ATOM 1311 CB ASP A 83 -7.439 -8.093 -8.582 1.00 2.51 C ATOM 1312 CG ASP A 83 -8.532 -7.096 -8.966 1.00 3.49 C ATOM 1313 OD1 ASP A 83 -9.144 -7.275 -10.040 1.00 3.90 O ATOM 1314 OD2 ASP A 83 -8.712 -6.131 -8.187 1.00 4.87 O ATOM 0 H ASP A 83 -9.623 -9.335 -8.406 1.00 2.16 H new ATOM 0 HA ASP A 83 -7.345 -9.607 -10.104 1.00 2.24 H new ATOM 0 HB2 ASP A 83 -7.348 -8.099 -7.496 1.00 2.51 H new ATOM 0 HB3 ASP A 83 -6.491 -7.731 -8.980 1.00 2.51 H new ATOM 1319 N ARG A 84 -7.411 -11.182 -7.264 1.00 2.50 N ATOM 1320 CA ARG A 84 -6.757 -12.136 -6.391 1.00 2.82 C ATOM 1321 C ARG A 84 -7.059 -13.573 -6.815 1.00 3.01 C ATOM 1322 O ARG A 84 -6.495 -14.507 -6.254 1.00 3.53 O ATOM 1323 CB ARG A 84 -7.272 -11.894 -4.973 1.00 3.23 C ATOM 1324 CG ARG A 84 -6.305 -12.488 -3.936 1.00 3.81 C ATOM 1325 CD ARG A 84 -7.013 -12.989 -2.673 1.00 4.73 C ATOM 1326 NE ARG A 84 -6.362 -14.212 -2.179 1.00 5.46 N ATOM 1327 CZ ARG A 84 -6.790 -14.976 -1.170 1.00 6.41 C ATOM 1328 NH1 ARG A 84 -7.883 -14.626 -0.490 1.00 7.00 N ATOM 1329 NH2 ARG A 84 -6.132 -16.093 -0.854 1.00 7.14 N ATOM 0 H ARG A 84 -8.415 -11.107 -7.099 1.00 2.50 H new ATOM 0 HA ARG A 84 -5.677 -12.001 -6.444 1.00 2.82 H new ATOM 0 HB2 ARG A 84 -7.387 -10.824 -4.800 1.00 3.23 H new ATOM 0 HB3 ARG A 84 -8.258 -12.343 -4.857 1.00 3.23 H new ATOM 0 HG2 ARG A 84 -5.757 -13.314 -4.390 1.00 3.81 H new ATOM 0 HG3 ARG A 84 -5.570 -11.732 -3.658 1.00 3.81 H new ATOM 0 HD2 ARG A 84 -6.988 -12.218 -1.903 1.00 4.73 H new ATOM 0 HD3 ARG A 84 -8.062 -13.189 -2.890 1.00 4.73 H new ATOM 0 HE ARG A 84 -5.505 -14.503 -2.650 1.00 5.46 H new ATOM 0 HH11 ARG A 84 -8.390 -13.777 -0.741 1.00 7.00 H new ATOM 0 HH12 ARG A 84 -8.212 -15.207 0.281 1.00 7.00 H new ATOM 0 HH21 ARG A 84 -5.303 -16.363 -1.383 1.00 7.14 H new ATOM 0 HH22 ARG A 84 -6.458 -16.677 -0.084 1.00 7.14 H new ATOM 1343 N SER A 85 -7.983 -13.787 -7.758 1.00 2.89 N ATOM 1344 CA SER A 85 -8.375 -15.134 -8.162 1.00 3.42 C ATOM 1345 C SER A 85 -9.022 -15.911 -7.006 1.00 5.32 C ATOM 1346 O SER A 85 -9.036 -17.139 -6.992 1.00 5.87 O ATOM 1347 CB SER A 85 -7.166 -15.860 -8.773 1.00 3.10 C ATOM 1348 OG SER A 85 -7.339 -15.999 -10.167 1.00 3.36 O ATOM 0 H SER A 85 -8.471 -13.041 -8.254 1.00 2.89 H new ATOM 0 HA SER A 85 -9.145 -15.066 -8.930 1.00 3.42 H new ATOM 0 HB2 SER A 85 -6.253 -15.301 -8.566 1.00 3.10 H new ATOM 0 HB3 SER A 85 -7.050 -16.841 -8.313 1.00 3.10 H new ATOM 0 HG SER A 85 -6.563 -16.461 -10.548 1.00 3.36 H new ATOM 1354 N LYS A 86 -9.574 -15.197 -6.021 1.00 6.63 N ATOM 1355 CA LYS A 86 -10.309 -15.797 -4.922 1.00 8.84 C ATOM 1356 C LYS A 86 -11.498 -14.903 -4.621 1.00 10.13 C ATOM 1357 O LYS A 86 -12.511 -14.990 -5.304 1.00 10.76 O ATOM 1358 CB LYS A 86 -9.384 -15.998 -3.708 1.00 9.85 C ATOM 1359 CG LYS A 86 -8.679 -17.364 -3.720 1.00 10.98 C ATOM 1360 CD LYS A 86 -8.806 -18.085 -2.369 1.00 13.16 C ATOM 1361 CE LYS A 86 -10.147 -18.828 -2.241 1.00 13.92 C ATOM 1362 NZ LYS A 86 -11.037 -18.281 -1.189 1.00 15.25 N ATOM 0 H LYS A 86 -9.519 -14.180 -5.970 1.00 6.63 H new ATOM 0 HA LYS A 86 -10.677 -16.789 -5.184 1.00 8.84 H new ATOM 0 HB2 LYS A 86 -8.634 -15.207 -3.692 1.00 9.85 H new ATOM 0 HB3 LYS A 86 -9.967 -15.903 -2.792 1.00 9.85 H new ATOM 0 HG2 LYS A 86 -9.107 -17.987 -4.506 1.00 10.98 H new ATOM 0 HG3 LYS A 86 -7.625 -17.227 -3.961 1.00 10.98 H new ATOM 0 HD2 LYS A 86 -7.986 -18.794 -2.257 1.00 13.16 H new ATOM 0 HD3 LYS A 86 -8.714 -17.360 -1.560 1.00 13.16 H new ATOM 0 HE2 LYS A 86 -10.666 -18.789 -3.199 1.00 13.92 H new ATOM 0 HE3 LYS A 86 -9.950 -19.879 -2.027 1.00 13.92 H new ATOM 0 HZ1 LYS A 86 -11.920 -18.830 -1.161 1.00 15.25 H new ATOM 0 HZ2 LYS A 86 -10.562 -18.342 -0.266 1.00 15.25 H new ATOM 0 HZ3 LYS A 86 -11.255 -17.286 -1.401 1.00 15.25 H new ATOM 1376 N LEU A 87 -11.347 -14.020 -3.631 1.00 10.78 N ATOM 1377 CA LEU A 87 -12.448 -13.289 -3.019 1.00 12.51 C ATOM 1378 C LEU A 87 -13.678 -14.174 -2.777 1.00 14.34 C ATOM 1379 O LEU A 87 -13.571 -15.403 -2.738 1.00 14.85 O ATOM 1380 CB LEU A 87 -12.728 -12.029 -3.853 1.00 11.85 C ATOM 1381 CG LEU A 87 -11.698 -10.941 -3.502 1.00 10.54 C ATOM 1382 CD1 LEU A 87 -10.490 -10.949 -4.449 1.00 9.06 C ATOM 1383 CD2 LEU A 87 -12.357 -9.560 -3.384 1.00 11.06 C ATOM 0 H LEU A 87 -10.438 -13.792 -3.228 1.00 10.78 H new ATOM 0 HA LEU A 87 -12.165 -12.967 -2.017 1.00 12.51 H new ATOM 0 HB2 LEU A 87 -12.676 -12.265 -4.916 1.00 11.85 H new ATOM 0 HB3 LEU A 87 -13.737 -11.667 -3.656 1.00 11.85 H new ATOM 0 HG LEU A 87 -11.298 -11.182 -2.517 1.00 10.54 H new ATOM 0 HD11 LEU A 87 -9.794 -10.162 -4.158 1.00 9.06 H new ATOM 0 HD12 LEU A 87 -9.990 -11.916 -4.392 1.00 9.06 H new ATOM 0 HD13 LEU A 87 -10.827 -10.775 -5.471 1.00 9.06 H new ATOM 0 HD21 LEU A 87 -11.600 -8.816 -3.135 1.00 11.06 H new ATOM 0 HD22 LEU A 87 -12.825 -9.298 -4.333 1.00 11.06 H new ATOM 0 HD23 LEU A 87 -13.114 -9.584 -2.600 1.00 11.06 H new ATOM 1395 N SER A 88 -14.822 -13.555 -2.475 1.00 15.62 N ATOM 1396 CA SER A 88 -16.101 -14.225 -2.370 1.00 17.42 C ATOM 1397 C SER A 88 -17.195 -13.185 -2.147 1.00 18.36 C ATOM 1398 O SER A 88 -16.928 -11.985 -2.154 1.00 18.04 O ATOM 1399 CB SER A 88 -16.077 -15.231 -1.218 1.00 18.40 C ATOM 1400 OG SER A 88 -16.638 -16.443 -1.673 1.00 19.38 O ATOM 0 H SER A 88 -14.876 -12.553 -2.295 1.00 15.62 H new ATOM 0 HA SER A 88 -16.304 -14.768 -3.293 1.00 17.42 H new ATOM 0 HB2 SER A 88 -15.055 -15.391 -0.876 1.00 18.40 H new ATOM 0 HB3 SER A 88 -16.641 -14.848 -0.368 1.00 18.40 H new ATOM 0 HG SER A 88 -16.629 -17.101 -0.947 1.00 19.38 H new ATOM 1406 N LYS A 89 -18.427 -13.650 -1.944 1.00 19.77 N ATOM 1407 CA LYS A 89 -19.552 -12.782 -1.633 1.00 20.96 C ATOM 1408 C LYS A 89 -19.636 -12.590 -0.112 1.00 22.84 C ATOM 1409 O LYS A 89 -19.534 -13.573 0.623 1.00 23.66 O ATOM 1410 CB LYS A 89 -20.826 -13.383 -2.248 1.00 21.03 C ATOM 1411 CG LYS A 89 -21.229 -14.740 -1.641 1.00 21.97 C ATOM 1412 CD LYS A 89 -22.414 -14.561 -0.690 1.00 23.24 C ATOM 1413 CE LYS A 89 -22.372 -15.580 0.448 1.00 24.52 C ATOM 1414 NZ LYS A 89 -23.066 -15.056 1.643 1.00 26.11 N ATOM 0 H LYS A 89 -18.669 -14.640 -1.991 1.00 19.77 H new ATOM 0 HA LYS A 89 -19.425 -11.790 -2.066 1.00 20.96 H new ATOM 0 HB2 LYS A 89 -21.648 -12.679 -2.118 1.00 21.03 H new ATOM 0 HB3 LYS A 89 -20.678 -13.505 -3.321 1.00 21.03 H new ATOM 0 HG2 LYS A 89 -21.493 -15.438 -2.435 1.00 21.97 H new ATOM 0 HG3 LYS A 89 -20.384 -15.172 -1.104 1.00 21.97 H new ATOM 0 HD2 LYS A 89 -22.403 -13.552 -0.278 1.00 23.24 H new ATOM 0 HD3 LYS A 89 -23.347 -14.669 -1.244 1.00 23.24 H new ATOM 0 HE2 LYS A 89 -22.841 -16.510 0.127 1.00 24.52 H new ATOM 0 HE3 LYS A 89 -21.337 -15.814 0.696 1.00 24.52 H new ATOM 0 HZ1 LYS A 89 -22.789 -15.612 2.477 1.00 26.11 H new ATOM 0 HZ2 LYS A 89 -22.803 -14.060 1.788 1.00 26.11 H new ATOM 0 HZ3 LYS A 89 -24.095 -15.126 1.506 1.00 26.11 H new ATOM 1428 N PRO A 90 -19.809 -11.354 0.381 1.00 23.76 N ATOM 1429 CA PRO A 90 -19.902 -11.091 1.807 1.00 25.70 C ATOM 1430 C PRO A 90 -21.199 -11.666 2.397 1.00 27.09 C ATOM 1431 O PRO A 90 -22.028 -12.253 1.697 1.00 26.82 O ATOM 1432 CB PRO A 90 -19.769 -9.570 1.960 1.00 26.30 C ATOM 1433 CG PRO A 90 -20.071 -8.980 0.579 1.00 24.98 C ATOM 1434 CD PRO A 90 -19.934 -10.140 -0.406 1.00 23.23 C ATOM 0 HA PRO A 90 -19.113 -11.587 2.373 1.00 25.70 H new ATOM 0 HB2 PRO A 90 -20.466 -9.190 2.708 1.00 26.30 H new ATOM 0 HB3 PRO A 90 -18.767 -9.297 2.291 1.00 26.30 H new ATOM 0 HG2 PRO A 90 -21.074 -8.555 0.546 1.00 24.98 H new ATOM 0 HG3 PRO A 90 -19.376 -8.176 0.336 1.00 24.98 H new ATOM 0 HD2 PRO A 90 -20.803 -10.194 -1.062 1.00 23.23 H new ATOM 0 HD3 PRO A 90 -19.061 -10.003 -1.044 1.00 23.23 H new ATOM 1442 N MET A 91 -21.383 -11.523 3.710 1.00 28.72 N ATOM 1443 CA MET A 91 -22.605 -11.936 4.380 1.00 30.26 C ATOM 1444 C MET A 91 -23.186 -10.744 5.126 1.00 31.66 C ATOM 1445 O MET A 91 -22.458 -9.806 5.444 1.00 31.72 O ATOM 1446 CB MET A 91 -22.329 -13.110 5.330 1.00 31.12 C ATOM 1447 CG MET A 91 -21.346 -12.768 6.460 1.00 32.00 C ATOM 1448 SD MET A 91 -21.765 -13.552 8.039 1.00 34.23 S ATOM 1449 CE MET A 91 -22.592 -12.159 8.856 1.00 35.47 C ATOM 0 H MET A 91 -20.686 -11.117 4.334 1.00 28.72 H new ATOM 0 HA MET A 91 -23.331 -12.280 3.643 1.00 30.26 H new ATOM 0 HB2 MET A 91 -23.271 -13.442 5.767 1.00 31.12 H new ATOM 0 HB3 MET A 91 -21.932 -13.946 4.755 1.00 31.12 H new ATOM 0 HG2 MET A 91 -20.343 -13.076 6.165 1.00 32.00 H new ATOM 0 HG3 MET A 91 -21.321 -11.687 6.595 1.00 32.00 H new ATOM 0 HE1 MET A 91 -22.920 -12.463 9.850 1.00 35.47 H new ATOM 0 HE2 MET A 91 -21.897 -11.324 8.943 1.00 35.47 H new ATOM 0 HE3 MET A 91 -23.456 -11.852 8.267 1.00 35.47 H new ATOM 1459 N GLU A 92 -24.476 -10.799 5.440 1.00 32.90 N ATOM 1460 CA GLU A 92 -25.152 -9.775 6.213 1.00 34.45 C ATOM 1461 C GLU A 92 -26.279 -10.437 7.002 1.00 36.01 C ATOM 1462 O GLU A 92 -26.527 -11.633 6.836 1.00 36.00 O ATOM 1463 CB GLU A 92 -25.640 -8.655 5.279 1.00 34.05 C ATOM 1464 CG GLU A 92 -26.652 -9.117 4.217 1.00 34.06 C ATOM 1465 CD GLU A 92 -28.070 -8.632 4.519 1.00 35.40 C ATOM 1466 OE1 GLU A 92 -28.292 -7.411 4.374 1.00 35.81 O ATOM 1467 OE2 GLU A 92 -28.908 -9.495 4.862 1.00 36.07 O ATOM 0 H GLU A 92 -25.085 -11.567 5.159 1.00 32.90 H new ATOM 0 HA GLU A 92 -24.477 -9.304 6.927 1.00 34.45 H new ATOM 0 HB2 GLU A 92 -26.095 -7.868 5.880 1.00 34.05 H new ATOM 0 HB3 GLU A 92 -24.779 -8.215 4.777 1.00 34.05 H new ATOM 0 HG2 GLU A 92 -26.344 -8.747 3.239 1.00 34.06 H new ATOM 0 HG3 GLU A 92 -26.646 -10.206 4.162 1.00 34.06 H new ATOM 1474 N THR A 93 -26.924 -9.683 7.888 1.00 37.46 N ATOM 1475 CA THR A 93 -28.043 -10.162 8.676 1.00 39.06 C ATOM 1476 C THR A 93 -29.033 -9.008 8.855 1.00 40.26 C ATOM 1477 O THR A 93 -28.764 -7.891 8.412 1.00 40.03 O ATOM 1478 CB THR A 93 -27.520 -10.753 9.998 1.00 40.09 C ATOM 1479 OG1 THR A 93 -28.553 -11.430 10.687 1.00 41.13 O ATOM 1480 CG2 THR A 93 -26.880 -9.710 10.921 1.00 40.85 C ATOM 0 H THR A 93 -26.677 -8.712 8.077 1.00 37.46 H new ATOM 0 HA THR A 93 -28.579 -10.970 8.178 1.00 39.06 H new ATOM 0 HB THR A 93 -26.735 -11.457 9.721 1.00 40.09 H new ATOM 0 HG1 THR A 93 -28.201 -11.800 11.523 1.00 41.13 H new ATOM 0 HG21 THR A 93 -26.534 -10.195 11.833 1.00 40.85 H new ATOM 0 HG22 THR A 93 -26.035 -9.245 10.414 1.00 40.85 H new ATOM 0 HG23 THR A 93 -27.616 -8.947 11.173 1.00 40.85 H new ATOM 1488 N LEU A 94 -30.176 -9.304 9.476 1.00 41.61 N ATOM 1489 CA LEU A 94 -31.208 -8.332 9.827 1.00 43.03 C ATOM 1490 C LEU A 94 -30.646 -7.352 10.861 1.00 43.94 C ATOM 1491 O LEU A 94 -29.660 -7.725 11.532 1.00 44.39 O ATOM 1492 CB LEU A 94 -32.424 -9.101 10.378 1.00 44.30 C ATOM 1493 CG LEU A 94 -33.809 -8.505 10.080 1.00 45.20 C ATOM 1494 CD1 LEU A 94 -34.078 -7.166 10.764 1.00 46.25 C ATOM 1495 CD2 LEU A 94 -34.049 -8.377 8.573 1.00 44.52 C ATOM 1496 OXT LEU A 94 -31.244 -6.267 11.011 1.00 44.33 O ATOM 0 H LEU A 94 -30.414 -10.255 9.756 1.00 41.61 H new ATOM 0 HA LEU A 94 -31.520 -7.755 8.956 1.00 43.03 H new ATOM 0 HB2 LEU A 94 -32.396 -10.114 9.977 1.00 44.30 H new ATOM 0 HB3 LEU A 94 -32.314 -9.183 11.459 1.00 44.30 H new ATOM 0 HG LEU A 94 -34.516 -9.217 10.506 1.00 45.20 H new ATOM 0 HD11 LEU A 94 -35.076 -6.817 10.500 1.00 46.25 H new ATOM 0 HD12 LEU A 94 -34.010 -7.290 11.845 1.00 46.25 H new ATOM 0 HD13 LEU A 94 -33.339 -6.435 10.436 1.00 46.25 H new ATOM 0 HD21 LEU A 94 -35.037 -7.952 8.397 1.00 44.52 H new ATOM 0 HD22 LEU A 94 -33.291 -7.725 8.138 1.00 44.52 H new ATOM 0 HD23 LEU A 94 -33.990 -9.362 8.110 1.00 44.52 H new TER 1508 LEU A 94 HETATM 1509 FE HEM A 95 8.454 -0.491 5.836 1.00 0.35 FE HETATM 1510 CHA HEM A 95 11.171 -0.573 7.915 1.00 0.48 C HETATM 1511 CHB HEM A 95 6.319 -0.343 8.525 1.00 0.32 C HETATM 1512 CHC HEM A 95 5.765 -0.728 3.670 1.00 0.38 C HETATM 1513 CHD HEM A 95 10.574 -0.230 3.055 1.00 0.38 C HETATM 1514 NA HEM A 95 8.696 -0.515 7.854 1.00 0.38 N HETATM 1515 C1A HEM A 95 9.896 -0.608 8.479 1.00 0.44 C HETATM 1516 C2A HEM A 95 9.640 -0.750 9.892 1.00 0.48 C HETATM 1517 C3A HEM A 95 8.279 -0.607 10.079 1.00 0.44 C HETATM 1518 C4A HEM A 95 7.690 -0.447 8.767 1.00 0.36 C HETATM 1519 CMA HEM A 95 7.522 -0.641 11.392 1.00 0.48 C HETATM 1520 CAA HEM A 95 10.693 -1.029 10.939 1.00 0.55 C HETATM 1521 CBA HEM A 95 11.331 -2.413 10.769 1.00 1.63 C HETATM 1522 CGA HEM A 95 12.298 -2.731 11.903 1.00 2.00 C HETATM 1523 O1A HEM A 95 13.514 -2.790 11.620 1.00 2.53 O HETATM 1524 O2A HEM A 95 11.800 -2.913 13.036 1.00 2.90 O HETATM 1525 NB HEM A 95 6.440 -0.570 6.053 1.00 0.35 N HETATM 1526 C1B HEM A 95 5.780 -0.494 7.250 1.00 0.34 C HETATM 1527 C2B HEM A 95 4.372 -0.617 6.979 1.00 0.38 C HETATM 1528 C3B HEM A 95 4.246 -0.755 5.625 1.00 0.41 C HETATM 1529 C4B HEM A 95 5.546 -0.688 5.030 1.00 0.38 C HETATM 1530 CMB HEM A 95 3.288 -0.607 8.005 1.00 0.42 C HETATM 1531 CAB HEM A 95 2.973 -1.032 4.865 1.00 0.47 C HETATM 1532 CBB HEM A 95 2.089 -1.932 5.314 1.00 0.73 C HETATM 1533 NC HEM A 95 8.207 -0.435 3.746 1.00 0.35 N HETATM 1534 C1C HEM A 95 7.012 -0.580 3.111 1.00 0.37 C HETATM 1535 C2C HEM A 95 7.242 -0.595 1.692 1.00 0.40 C HETATM 1536 C3C HEM A 95 8.586 -0.368 1.525 1.00 0.40 C HETATM 1537 C4C HEM A 95 9.210 -0.328 2.825 1.00 0.37 C HETATM 1538 CMC HEM A 95 6.191 -0.888 0.657 1.00 0.46 C HETATM 1539 CAC HEM A 95 9.334 -0.316 0.208 1.00 0.45 C HETATM 1540 CBC HEM A 95 8.838 0.291 -0.890 1.00 0.68 C HETATM 1541 ND HEM A 95 10.500 -0.396 5.539 1.00 0.38 N HETATM 1542 C1D HEM A 95 11.130 -0.265 4.332 1.00 0.39 C HETATM 1543 C2D HEM A 95 12.539 -0.137 4.595 1.00 0.44 C HETATM 1544 C3D HEM A 95 12.711 -0.215 5.958 1.00 0.46 C HETATM 1545 C4D HEM A 95 11.409 -0.419 6.549 1.00 0.43 C HETATM 1546 CMD HEM A 95 13.623 0.085 3.567 1.00 0.49 C HETATM 1547 CAD HEM A 95 14.016 -0.023 6.689 1.00 0.53 C HETATM 1548 CBD HEM A 95 14.931 -1.252 6.627 1.00 1.51 C HETATM 1549 CGD HEM A 95 15.147 -1.865 8.006 1.00 2.26 C HETATM 1550 O1D HEM A 95 14.209 -2.545 8.476 1.00 3.50 O HETATM 1551 O2D HEM A 95 16.244 -1.639 8.562 1.00 2.85 O HETATM 0 HMA1 HEM A 95 8.059 -1.266 12.106 1.00 0.48 H new HETATM 0 HMA2 HEM A 95 6.526 -1.052 11.227 1.00 0.48 H new HETATM 0 HMA3 HEM A 95 7.436 0.371 11.789 1.00 0.48 H new HETATM 0 HMB1 HEM A 95 2.379 -0.192 7.570 1.00 0.42 H new HETATM 0 HMB2 HEM A 95 3.596 0.004 8.854 1.00 0.42 H new HETATM 0 HMB3 HEM A 95 3.096 -1.626 8.342 1.00 0.42 H new HETATM 0 HMC1 HEM A 95 6.425 -0.350 -0.262 1.00 0.46 H new HETATM 0 HMC2 HEM A 95 5.217 -0.568 1.027 1.00 0.46 H new HETATM 0 HMC3 HEM A 95 6.168 -1.959 0.455 1.00 0.46 H new HETATM 0 HMD1 HEM A 95 13.328 -0.372 2.622 1.00 0.49 H new HETATM 0 HMD2 HEM A 95 14.552 -0.368 3.914 1.00 0.49 H new HETATM 0 HMD3 HEM A 95 13.773 1.155 3.421 1.00 0.49 H new HETATM 0 HBB1 HEM A 95 1.173 -2.122 4.755 1.00 0.73 H new HETATM 0 HBB2 HEM A 95 2.285 -2.474 6.239 1.00 0.73 H new HETATM 0 HBC1 HEM A 95 9.415 0.301 -1.815 1.00 0.68 H new HETATM 0 HBC2 HEM A 95 7.860 0.771 -0.852 1.00 0.68 H new HETATM 0 HBA1 HEM A 95 11.860 -2.455 9.817 1.00 1.63 H new HETATM 0 HBA2 HEM A 95 10.550 -3.172 10.734 1.00 1.63 H new HETATM 0 HAA1 HEM A 95 10.245 -0.957 11.930 1.00 0.55 H new HETATM 0 HAA2 HEM A 95 11.468 -0.265 10.884 1.00 0.55 H new HETATM 0 HBD1 HEM A 95 15.893 -0.968 6.200 1.00 1.51 H new HETATM 0 HBD2 HEM A 95 14.495 -1.997 5.962 1.00 1.51 H new HETATM 0 HAD1 HEM A 95 13.809 0.215 7.732 1.00 0.53 H new HETATM 0 HAD2 HEM A 95 14.540 0.833 6.265 1.00 0.53 H new HETATM 0 HHA HEM A 95 12.022 -0.671 8.573 1.00 0.48 H new HETATM 0 HHB HEM A 95 5.656 -0.139 9.353 1.00 0.32 H new HETATM 0 HHC HEM A 95 4.920 -0.882 3.015 1.00 0.38 H new HETATM 0 HHD HEM A 95 11.234 -0.122 2.207 1.00 0.38 H new HETATM 0 HAB HEM A 95 2.770 -0.493 3.939 1.00 0.47 H new HETATM 0 HAC HEM A 95 10.314 -0.789 0.145 1.00 0.45 H new