USER MOD reduce.3.24.130724 H: found=0, std=0, add=775, rem=0, adj=22 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 49 GLN : amide:sc= -0.314 K(o=-0.54,f=-3.7!) USER MOD Set 1.2: A 57 ASN : amide:sc= -0.222 K(o=-0.54,f=-3.7) USER MOD Set 2.1: A 21 THR OG1 : rot -100:sc= -0.0878 USER MOD Set 2.2: A 33 THR OG1 : rot -130:sc= -1.29 USER MOD Set 3.1: A 30 TYR OH : rot 180:sc= 0 USER MOD Set 3.2: A 71 SER OG : rot -78:sc= 0.935 USER MOD Set 4.1: A 15 HIS : no HE2:sc= -10.3! C(o=-9.7!,f=-11!) USER MOD Set 4.2: A 20 SER OG : rot 51:sc= 0.565 USER MOD Single : A 1 ASP N :NH3+ 173:sc= 0.15 (180deg=0.126) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot -93:sc= 0.0569 USER MOD Single : A 13 LYS NZ :NH3+ -165:sc=-0.00228 (180deg=-0.145) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.424 X(o=-0.42,f=-0.33) USER MOD Single : A 17 HIS : no HE2:sc= -0.374 K(o=-0.37,f=-1.1) USER MOD Single : A 18 SER OG : rot -48:sc= 0.167 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 HIS : no HE2:sc= -1.35 K(o=-1.4,f=-0.8) USER MOD Single : A 27 HIS : no HD1:sc= -1.86 K(o=-1.9,f=-0.58) 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 55 THR OG1 : rot 130:sc= -0.421 USER MOD Single : A 64 SER OG : rot 180:sc= -0.149 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 -39:sc= 0.0154 USER MOD Single : A 80 HIS : no HD1:sc= -0.818 X(o=-0.82,f=-1.3) USER MOD Single : A 85 SER OG : rot 56:sc= 0.02 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 91 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 93 THR OG1 : rot -5:sc= 1.07 USER MOD Single : A 95 HEM CMA :methyl 150:sc= -0.343 (180deg=-0.343) USER MOD Single : A 95 HEM CMB :methyl -30:sc= -9.47! (180deg=-11.5!) USER MOD Single : A 95 HEM CMC :methyl 150:sc= -6.75! (180deg=-6.75!) USER MOD Single : A 95 HEM CMD :methyl 150:sc= -0.139 (180deg=-0.139) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -22.049 -9.790 5.268 1.00 12.03 N ATOM 2 CA ASP A 1 -22.644 -9.438 3.975 1.00 11.72 C ATOM 3 C ASP A 1 -21.358 -9.301 3.147 1.00 10.46 C ATOM 4 O ASP A 1 -20.392 -8.851 3.758 1.00 9.77 O ATOM 5 CB ASP A 1 -23.446 -8.177 4.390 1.00 11.69 C ATOM 6 CG ASP A 1 -24.929 -8.232 4.092 1.00 13.19 C ATOM 7 OD1 ASP A 1 -25.450 -9.365 4.181 1.00 14.20 O ATOM 8 OD2 ASP A 1 -25.509 -7.146 3.901 1.00 13.51 O ATOM 0 H1 ASP A 1 -22.790 -9.808 5.998 1.00 12.03 H new ATOM 0 H2 ASP A 1 -21.605 -10.728 5.202 1.00 12.03 H new ATOM 0 H3 ASP A 1 -21.330 -9.084 5.523 1.00 12.03 H new ATOM 0 HA ASP A 1 -23.328 -10.062 3.400 1.00 11.72 H new ATOM 0 HB2 ASP A 1 -23.312 -8.016 5.460 1.00 11.69 H new ATOM 0 HB3 ASP A 1 -23.021 -7.312 3.882 1.00 11.69 H new ATOM 15 N LYS A 2 -21.153 -9.855 1.937 1.00 10.48 N ATOM 16 CA LYS A 2 -19.836 -9.669 1.294 1.00 9.51 C ATOM 17 C LYS A 2 -19.687 -8.208 0.841 1.00 8.10 C ATOM 18 O LYS A 2 -19.655 -7.926 -0.351 1.00 8.41 O ATOM 19 CB LYS A 2 -19.606 -10.676 0.156 1.00 10.70 C ATOM 20 CG LYS A 2 -20.636 -10.501 -0.971 1.00 11.80 C ATOM 21 CD LYS A 2 -21.146 -11.841 -1.503 1.00 13.16 C ATOM 22 CE LYS A 2 -20.688 -12.032 -2.948 1.00 14.57 C ATOM 23 NZ LYS A 2 -20.491 -13.462 -3.259 1.00 16.00 N ATOM 0 H LYS A 2 -21.834 -10.402 1.411 1.00 10.48 H new ATOM 0 HA LYS A 2 -19.052 -9.875 2.023 1.00 9.51 H new ATOM 0 HB2 LYS A 2 -18.601 -10.548 -0.246 1.00 10.70 H new ATOM 0 HB3 LYS A 2 -19.665 -11.691 0.550 1.00 10.70 H new ATOM 0 HG2 LYS A 2 -21.478 -9.914 -0.603 1.00 11.80 H new ATOM 0 HG3 LYS A 2 -20.186 -9.936 -1.787 1.00 11.80 H new ATOM 0 HD2 LYS A 2 -20.772 -12.655 -0.883 1.00 13.16 H new ATOM 0 HD3 LYS A 2 -22.234 -11.874 -1.449 1.00 13.16 H new ATOM 0 HE2 LYS A 2 -21.428 -11.608 -3.626 1.00 14.57 H new ATOM 0 HE3 LYS A 2 -19.757 -11.489 -3.112 1.00 14.57 H new ATOM 0 HZ1 LYS A 2 -20.180 -13.563 -4.246 1.00 16.00 H new ATOM 0 HZ2 LYS A 2 -19.767 -13.858 -2.626 1.00 16.00 H new ATOM 0 HZ3 LYS A 2 -21.387 -13.973 -3.124 1.00 16.00 H new ATOM 37 N ASP A 3 -19.609 -7.276 1.789 1.00 6.94 N ATOM 38 CA ASP A 3 -19.677 -5.851 1.586 1.00 5.90 C ATOM 39 C ASP A 3 -18.423 -5.300 2.228 1.00 4.78 C ATOM 40 O ASP A 3 -18.356 -5.133 3.444 1.00 5.22 O ATOM 41 CB ASP A 3 -20.944 -5.248 2.221 1.00 6.39 C ATOM 42 CG ASP A 3 -21.314 -3.938 1.528 1.00 6.56 C ATOM 43 OD1 ASP A 3 -21.018 -3.831 0.317 1.00 6.98 O ATOM 44 OD2 ASP A 3 -21.893 -3.064 2.207 1.00 6.91 O ATOM 0 H ASP A 3 -19.490 -7.521 2.772 1.00 6.94 H new ATOM 0 HA ASP A 3 -19.735 -5.598 0.527 1.00 5.90 H new ATOM 0 HB2 ASP A 3 -21.770 -5.955 2.142 1.00 6.39 H new ATOM 0 HB3 ASP A 3 -20.777 -5.070 3.283 1.00 6.39 H new ATOM 49 N VAL A 4 -17.371 -5.144 1.434 1.00 3.60 N ATOM 50 CA VAL A 4 -16.108 -4.649 1.924 1.00 2.63 C ATOM 51 C VAL A 4 -15.802 -3.399 1.109 1.00 1.93 C ATOM 52 O VAL A 4 -16.657 -2.540 0.903 1.00 1.96 O ATOM 53 CB VAL A 4 -15.038 -5.758 1.859 1.00 2.00 C ATOM 54 CG1 VAL A 4 -13.861 -5.393 2.776 1.00 2.13 C ATOM 55 CG2 VAL A 4 -15.578 -7.142 2.250 1.00 2.76 C ATOM 0 H VAL A 4 -17.377 -5.359 0.437 1.00 3.60 H new ATOM 0 HA VAL A 4 -16.130 -4.371 2.978 1.00 2.63 H new ATOM 0 HB VAL A 4 -14.714 -5.823 0.820 1.00 2.00 H new ATOM 0 HG11 VAL A 4 -13.106 -6.178 2.729 1.00 2.13 H new ATOM 0 HG12 VAL A 4 -13.424 -4.449 2.449 1.00 2.13 H new ATOM 0 HG13 VAL A 4 -14.216 -5.293 3.802 1.00 2.13 H new ATOM 0 HG21 VAL A 4 -14.776 -7.877 2.184 1.00 2.76 H new ATOM 0 HG22 VAL A 4 -15.957 -7.109 3.271 1.00 2.76 H new ATOM 0 HG23 VAL A 4 -16.385 -7.423 1.573 1.00 2.76 H new ATOM 65 N LYS A 5 -14.577 -3.285 0.621 1.00 1.75 N ATOM 66 CA LYS A 5 -14.135 -2.134 -0.131 1.00 1.29 C ATOM 67 C LYS A 5 -13.407 -2.589 -1.370 1.00 1.30 C ATOM 68 O LYS A 5 -12.216 -2.380 -1.473 1.00 2.57 O ATOM 69 CB LYS A 5 -13.295 -1.230 0.771 1.00 1.64 C ATOM 70 CG LYS A 5 -14.155 -0.149 1.414 1.00 2.05 C ATOM 71 CD LYS A 5 -14.530 0.919 0.379 1.00 1.89 C ATOM 72 CE LYS A 5 -15.878 0.635 -0.290 1.00 3.40 C ATOM 73 NZ LYS A 5 -16.770 1.805 -0.206 1.00 3.77 N ATOM 0 H LYS A 5 -13.859 -3.999 0.740 1.00 1.75 H new ATOM 0 HA LYS A 5 -14.985 -1.541 -0.469 1.00 1.29 H new ATOM 0 HB2 LYS A 5 -12.816 -1.828 1.546 1.00 1.64 H new ATOM 0 HB3 LYS A 5 -12.499 -0.767 0.188 1.00 1.64 H new ATOM 0 HG2 LYS A 5 -15.058 -0.594 1.831 1.00 2.05 H new ATOM 0 HG3 LYS A 5 -13.615 0.311 2.242 1.00 2.05 H new ATOM 0 HD2 LYS A 5 -14.566 1.894 0.864 1.00 1.89 H new ATOM 0 HD3 LYS A 5 -13.753 0.971 -0.383 1.00 1.89 H new ATOM 0 HE2 LYS A 5 -15.720 0.369 -1.335 1.00 3.40 H new ATOM 0 HE3 LYS A 5 -16.352 -0.222 0.189 1.00 3.40 H new ATOM 0 HZ1 LYS A 5 -17.676 1.585 -0.667 1.00 3.77 H new ATOM 0 HZ2 LYS A 5 -16.938 2.042 0.792 1.00 3.77 H new ATOM 0 HZ3 LYS A 5 -16.326 2.615 -0.684 1.00 3.77 H new ATOM 87 N TYR A 6 -14.122 -3.207 -2.300 1.00 1.18 N ATOM 88 CA TYR A 6 -13.571 -3.700 -3.542 1.00 0.89 C ATOM 89 C TYR A 6 -13.379 -2.515 -4.493 1.00 0.76 C ATOM 90 O TYR A 6 -14.301 -2.130 -5.200 1.00 0.91 O ATOM 91 CB TYR A 6 -14.539 -4.743 -4.110 1.00 1.07 C ATOM 92 CG TYR A 6 -14.616 -6.018 -3.298 1.00 1.13 C ATOM 93 CD1 TYR A 6 -13.674 -7.040 -3.521 1.00 2.34 C ATOM 94 CD2 TYR A 6 -15.635 -6.195 -2.343 1.00 1.86 C ATOM 95 CE1 TYR A 6 -13.759 -8.246 -2.802 1.00 2.53 C ATOM 96 CE2 TYR A 6 -15.735 -7.402 -1.629 1.00 1.98 C ATOM 97 CZ TYR A 6 -14.797 -8.436 -1.867 1.00 1.63 C ATOM 98 OH TYR A 6 -14.911 -9.636 -1.233 1.00 1.99 O ATOM 0 H TYR A 6 -15.123 -3.380 -2.204 1.00 1.18 H new ATOM 0 HA TYR A 6 -12.600 -4.175 -3.397 1.00 0.89 H new ATOM 0 HB2 TYR A 6 -15.535 -4.304 -4.173 1.00 1.07 H new ATOM 0 HB3 TYR A 6 -14.235 -4.990 -5.127 1.00 1.07 H new ATOM 0 HD1 TYR A 6 -12.885 -6.898 -4.245 1.00 2.34 H new ATOM 0 HD2 TYR A 6 -16.343 -5.400 -2.158 1.00 1.86 H new ATOM 0 HE1 TYR A 6 -13.030 -9.026 -2.966 1.00 2.53 H new ATOM 0 HE2 TYR A 6 -16.523 -7.540 -0.903 1.00 1.98 H new ATOM 0 HH TYR A 6 -15.674 -9.610 -0.619 1.00 1.99 H new ATOM 108 N TYR A 7 -12.211 -1.886 -4.476 1.00 0.67 N ATOM 109 CA TYR A 7 -11.801 -0.818 -5.353 1.00 0.69 C ATOM 110 C TYR A 7 -11.351 -1.364 -6.693 1.00 0.83 C ATOM 111 O TYR A 7 -10.796 -2.448 -6.777 1.00 0.83 O ATOM 112 CB TYR A 7 -10.616 -0.136 -4.681 1.00 0.56 C ATOM 113 CG TYR A 7 -11.029 0.751 -3.540 1.00 0.71 C ATOM 114 CD1 TYR A 7 -11.734 1.933 -3.821 1.00 1.42 C ATOM 115 CD2 TYR A 7 -10.741 0.391 -2.214 1.00 2.21 C ATOM 116 CE1 TYR A 7 -12.136 2.783 -2.779 1.00 1.35 C ATOM 117 CE2 TYR A 7 -11.135 1.241 -1.167 1.00 2.54 C ATOM 118 CZ TYR A 7 -11.812 2.449 -1.447 1.00 1.35 C ATOM 119 OH TYR A 7 -12.118 3.313 -0.442 1.00 1.70 O ATOM 0 H TYR A 7 -11.485 -2.130 -3.803 1.00 0.67 H new ATOM 0 HA TYR A 7 -12.630 -0.132 -5.526 1.00 0.69 H new ATOM 0 HB2 TYR A 7 -9.925 -0.895 -4.314 1.00 0.56 H new ATOM 0 HB3 TYR A 7 -10.076 0.456 -5.420 1.00 0.56 H new ATOM 0 HD1 TYR A 7 -11.968 2.189 -4.844 1.00 1.42 H new ATOM 0 HD2 TYR A 7 -10.221 -0.531 -2.001 1.00 2.21 H new ATOM 0 HE1 TYR A 7 -12.689 3.685 -2.995 1.00 1.35 H new ATOM 0 HE2 TYR A 7 -10.919 0.970 -0.144 1.00 2.54 H new ATOM 0 HH TYR A 7 -11.830 2.934 0.414 1.00 1.70 H new ATOM 129 N THR A 8 -11.508 -0.599 -7.758 1.00 0.96 N ATOM 130 CA THR A 8 -11.170 -1.063 -9.092 1.00 1.13 C ATOM 131 C THR A 8 -9.793 -0.544 -9.454 1.00 1.21 C ATOM 132 O THR A 8 -9.429 0.537 -9.022 1.00 1.24 O ATOM 133 CB THR A 8 -12.237 -0.506 -10.031 1.00 1.34 C ATOM 134 OG1 THR A 8 -12.431 0.865 -9.732 1.00 1.51 O ATOM 135 CG2 THR A 8 -13.549 -1.256 -9.790 1.00 1.31 C ATOM 0 H THR A 8 -11.870 0.354 -7.724 1.00 0.96 H new ATOM 0 HA THR A 8 -11.146 -2.151 -9.160 1.00 1.13 H new ATOM 0 HB THR A 8 -11.925 -0.625 -11.069 1.00 1.34 H new ATOM 0 HG1 THR A 8 -13.165 0.959 -9.089 1.00 1.51 H new ATOM 0 HG21 THR A 8 -14.319 -0.866 -10.456 1.00 1.31 H new ATOM 0 HG22 THR A 8 -13.403 -2.318 -9.987 1.00 1.31 H new ATOM 0 HG23 THR A 8 -13.862 -1.119 -8.755 1.00 1.31 H new ATOM 143 N LEU A 9 -9.024 -1.263 -10.271 1.00 1.28 N ATOM 144 CA LEU A 9 -7.680 -0.826 -10.632 1.00 1.39 C ATOM 145 C LEU A 9 -7.661 0.611 -11.081 1.00 1.47 C ATOM 146 O LEU A 9 -6.818 1.355 -10.622 1.00 1.49 O ATOM 147 CB LEU A 9 -7.078 -1.671 -11.749 1.00 1.58 C ATOM 148 CG LEU A 9 -6.975 -3.149 -11.391 1.00 1.54 C ATOM 149 CD1 LEU A 9 -6.562 -3.331 -9.929 1.00 1.48 C ATOM 150 CD2 LEU A 9 -8.297 -3.879 -11.658 1.00 1.65 C ATOM 0 H LEU A 9 -9.309 -2.147 -10.693 1.00 1.28 H new ATOM 0 HA LEU A 9 -7.086 -0.942 -9.726 1.00 1.39 H new ATOM 0 HB2 LEU A 9 -7.686 -1.562 -12.647 1.00 1.58 H new ATOM 0 HB3 LEU A 9 -6.085 -1.291 -11.989 1.00 1.58 H new ATOM 0 HG LEU A 9 -6.206 -3.586 -12.028 1.00 1.54 H new ATOM 0 HD11 LEU A 9 -6.496 -4.394 -9.699 1.00 1.48 H new ATOM 0 HD12 LEU A 9 -5.591 -2.863 -9.764 1.00 1.48 H new ATOM 0 HD13 LEU A 9 -7.304 -2.865 -9.281 1.00 1.48 H new ATOM 0 HD21 LEU A 9 -8.192 -4.931 -11.393 1.00 1.65 H new ATOM 0 HD22 LEU A 9 -9.088 -3.431 -11.057 1.00 1.65 H new ATOM 0 HD23 LEU A 9 -8.552 -3.795 -12.714 1.00 1.65 H new ATOM 162 N GLU A 10 -8.590 1.016 -11.940 1.00 1.52 N ATOM 163 CA GLU A 10 -8.681 2.403 -12.371 1.00 1.61 C ATOM 164 C GLU A 10 -8.600 3.372 -11.191 1.00 1.41 C ATOM 165 O GLU A 10 -7.911 4.380 -11.272 1.00 1.45 O ATOM 166 CB GLU A 10 -9.994 2.608 -13.130 1.00 1.83 C ATOM 167 CG GLU A 10 -9.710 3.031 -14.569 1.00 2.27 C ATOM 168 CD GLU A 10 -10.973 3.599 -15.210 1.00 3.20 C ATOM 169 OE1 GLU A 10 -11.890 2.791 -15.472 1.00 3.48 O ATOM 170 OE2 GLU A 10 -11.008 4.833 -15.408 1.00 4.45 O ATOM 0 H GLU A 10 -9.292 0.400 -12.351 1.00 1.52 H new ATOM 0 HA GLU A 10 -7.834 2.615 -13.024 1.00 1.61 H new ATOM 0 HB2 GLU A 10 -10.575 1.686 -13.122 1.00 1.83 H new ATOM 0 HB3 GLU A 10 -10.596 3.368 -12.632 1.00 1.83 H new ATOM 0 HG2 GLU A 10 -8.917 3.778 -14.586 1.00 2.27 H new ATOM 0 HG3 GLU A 10 -9.355 2.176 -15.144 1.00 2.27 H new ATOM 177 N GLU A 11 -9.268 3.038 -10.088 1.00 1.21 N ATOM 178 CA GLU A 11 -9.195 3.787 -8.852 1.00 0.99 C ATOM 179 C GLU A 11 -7.817 3.649 -8.197 1.00 0.75 C ATOM 180 O GLU A 11 -7.164 4.646 -7.934 1.00 0.61 O ATOM 181 CB GLU A 11 -10.315 3.355 -7.892 1.00 1.02 C ATOM 182 CG GLU A 11 -10.276 4.145 -6.586 1.00 1.55 C ATOM 183 CD GLU A 11 -10.385 5.670 -6.793 1.00 1.86 C ATOM 184 OE1 GLU A 11 -9.491 6.272 -7.427 1.00 2.53 O ATOM 185 OE2 GLU A 11 -11.426 6.225 -6.376 1.00 2.51 O ATOM 0 H GLU A 11 -9.882 2.225 -10.036 1.00 1.21 H new ATOM 0 HA GLU A 11 -9.338 4.842 -9.087 1.00 0.99 H new ATOM 0 HB2 GLU A 11 -11.282 3.497 -8.374 1.00 1.02 H new ATOM 0 HB3 GLU A 11 -10.219 2.291 -7.676 1.00 1.02 H new ATOM 0 HG2 GLU A 11 -11.092 3.813 -5.944 1.00 1.55 H new ATOM 0 HG3 GLU A 11 -9.347 3.922 -6.062 1.00 1.55 H new ATOM 192 N ILE A 12 -7.316 2.444 -7.918 1.00 0.79 N ATOM 193 CA ILE A 12 -6.012 2.288 -7.274 1.00 0.67 C ATOM 194 C ILE A 12 -4.898 3.050 -8.006 1.00 0.66 C ATOM 195 O ILE A 12 -4.093 3.762 -7.413 1.00 0.65 O ATOM 196 CB ILE A 12 -5.692 0.793 -7.175 1.00 0.81 C ATOM 197 CG1 ILE A 12 -6.615 0.173 -6.115 1.00 0.65 C ATOM 198 CG2 ILE A 12 -4.208 0.586 -6.842 1.00 0.96 C ATOM 199 CD1 ILE A 12 -7.773 -0.604 -6.708 1.00 1.33 C ATOM 0 H ILE A 12 -7.792 1.566 -8.127 1.00 0.79 H new ATOM 0 HA ILE A 12 -6.062 2.724 -6.276 1.00 0.67 H new ATOM 0 HB ILE A 12 -5.870 0.297 -8.129 1.00 0.81 H new ATOM 0 HG12 ILE A 12 -6.030 -0.490 -5.477 1.00 0.65 H new ATOM 0 HG13 ILE A 12 -7.007 0.965 -5.477 1.00 0.65 H new ATOM 0 HG21 ILE A 12 -3.996 -0.481 -6.775 1.00 0.96 H new ATOM 0 HG22 ILE A 12 -3.594 1.030 -7.626 1.00 0.96 H new ATOM 0 HG23 ILE A 12 -3.979 1.062 -5.889 1.00 0.96 H new ATOM 0 HD11 ILE A 12 -8.385 -1.015 -5.905 1.00 1.33 H new ATOM 0 HD12 ILE A 12 -8.380 0.060 -7.323 1.00 1.33 H new ATOM 0 HD13 ILE A 12 -7.388 -1.417 -7.323 1.00 1.33 H new ATOM 211 N LYS A 13 -4.834 2.891 -9.317 1.00 0.64 N ATOM 212 CA LYS A 13 -3.905 3.578 -10.193 1.00 0.68 C ATOM 213 C LYS A 13 -4.165 5.082 -10.196 1.00 0.69 C ATOM 214 O LYS A 13 -3.277 5.856 -10.541 1.00 1.03 O ATOM 215 CB LYS A 13 -4.034 2.982 -11.603 1.00 0.99 C ATOM 216 CG LYS A 13 -3.817 1.458 -11.621 1.00 1.35 C ATOM 217 CD LYS A 13 -2.374 1.085 -11.280 1.00 1.64 C ATOM 218 CE LYS A 13 -1.433 1.405 -12.439 1.00 2.32 C ATOM 219 NZ LYS A 13 -1.622 0.451 -13.551 1.00 2.39 N ATOM 0 H LYS A 13 -5.453 2.254 -9.818 1.00 0.64 H new ATOM 0 HA LYS A 13 -2.886 3.437 -9.834 1.00 0.68 H new ATOM 0 HB2 LYS A 13 -5.023 3.210 -12.001 1.00 0.99 H new ATOM 0 HB3 LYS A 13 -3.308 3.457 -12.263 1.00 0.99 H new ATOM 0 HG2 LYS A 13 -4.493 0.986 -10.907 1.00 1.35 H new ATOM 0 HG3 LYS A 13 -4.070 1.067 -12.606 1.00 1.35 H new ATOM 0 HD2 LYS A 13 -2.056 1.627 -10.390 1.00 1.64 H new ATOM 0 HD3 LYS A 13 -2.316 0.022 -11.044 1.00 1.64 H new ATOM 0 HE2 LYS A 13 -1.615 2.420 -12.791 1.00 2.32 H new ATOM 0 HE3 LYS A 13 -0.400 1.368 -12.094 1.00 2.32 H new ATOM 0 HZ1 LYS A 13 -0.819 0.521 -14.208 1.00 2.39 H new ATOM 0 HZ2 LYS A 13 -1.677 -0.516 -13.173 1.00 2.39 H new ATOM 0 HZ3 LYS A 13 -2.503 0.676 -14.056 1.00 2.39 H new ATOM 233 N LYS A 14 -5.341 5.504 -9.744 1.00 0.70 N ATOM 234 CA LYS A 14 -5.712 6.894 -9.510 1.00 0.79 C ATOM 235 C LYS A 14 -5.576 7.259 -8.021 1.00 1.09 C ATOM 236 O LYS A 14 -6.229 8.167 -7.515 1.00 1.76 O ATOM 237 CB LYS A 14 -7.144 7.096 -10.015 1.00 0.77 C ATOM 238 CG LYS A 14 -7.481 8.575 -10.180 1.00 1.70 C ATOM 239 CD LYS A 14 -8.979 8.831 -9.994 1.00 2.64 C ATOM 240 CE LYS A 14 -9.155 10.073 -9.118 1.00 4.31 C ATOM 241 NZ LYS A 14 -10.346 10.848 -9.518 1.00 5.00 N ATOM 0 H LYS A 14 -6.096 4.856 -9.521 1.00 0.70 H new ATOM 0 HA LYS A 14 -5.039 7.558 -10.052 1.00 0.79 H new ATOM 0 HB2 LYS A 14 -7.268 6.586 -10.970 1.00 0.77 H new ATOM 0 HB3 LYS A 14 -7.844 6.639 -9.316 1.00 0.77 H new ATOM 0 HG2 LYS A 14 -6.917 9.161 -9.454 1.00 1.70 H new ATOM 0 HG3 LYS A 14 -7.173 8.912 -11.170 1.00 1.70 H new ATOM 0 HD2 LYS A 14 -9.461 8.978 -10.961 1.00 2.64 H new ATOM 0 HD3 LYS A 14 -9.456 7.968 -9.528 1.00 2.64 H new ATOM 0 HE2 LYS A 14 -9.247 9.774 -8.074 1.00 4.31 H new ATOM 0 HE3 LYS A 14 -8.268 10.702 -9.192 1.00 4.31 H new ATOM 0 HZ1 LYS A 14 -10.438 11.684 -8.906 1.00 5.00 H new ATOM 0 HZ2 LYS A 14 -10.246 11.153 -10.507 1.00 5.00 H new ATOM 0 HZ3 LYS A 14 -11.195 10.254 -9.423 1.00 5.00 H new ATOM 255 N HIS A 15 -4.682 6.584 -7.303 1.00 0.76 N ATOM 256 CA HIS A 15 -4.346 6.913 -5.927 1.00 1.10 C ATOM 257 C HIS A 15 -2.837 7.055 -5.787 1.00 1.26 C ATOM 258 O HIS A 15 -2.272 6.816 -4.722 1.00 2.67 O ATOM 259 CB HIS A 15 -4.910 5.860 -4.986 1.00 1.37 C ATOM 260 CG HIS A 15 -6.367 6.054 -4.720 1.00 1.26 C ATOM 261 ND1 HIS A 15 -6.908 7.025 -3.914 1.00 1.57 N ATOM 262 CD2 HIS A 15 -7.380 5.242 -5.126 1.00 1.22 C ATOM 263 CE1 HIS A 15 -8.230 6.801 -3.853 1.00 1.62 C ATOM 264 NE2 HIS A 15 -8.558 5.719 -4.557 1.00 1.37 N ATOM 0 H HIS A 15 -4.166 5.784 -7.668 1.00 0.76 H new ATOM 0 HA HIS A 15 -4.796 7.868 -5.655 1.00 1.10 H new ATOM 0 HB2 HIS A 15 -4.751 4.871 -5.415 1.00 1.37 H new ATOM 0 HB3 HIS A 15 -4.364 5.890 -4.043 1.00 1.37 H new ATOM 0 HD1 HIS A 15 -6.400 7.777 -3.448 1.00 1.57 H new ATOM 0 HD2 HIS A 15 -7.287 4.382 -5.773 1.00 1.22 H new ATOM 0 HE1 HIS A 15 -8.932 7.414 -3.308 1.00 1.62 H new ATOM 272 N ASN A 16 -2.174 7.433 -6.880 1.00 1.02 N ATOM 273 CA ASN A 16 -0.756 7.729 -6.902 1.00 1.04 C ATOM 274 C ASN A 16 -0.605 9.209 -7.230 1.00 1.46 C ATOM 275 O ASN A 16 -0.476 9.586 -8.393 1.00 2.47 O ATOM 276 CB ASN A 16 -0.063 6.832 -7.932 1.00 0.97 C ATOM 277 CG ASN A 16 1.282 7.412 -8.351 1.00 1.67 C ATOM 278 OD1 ASN A 16 2.208 7.511 -7.555 1.00 2.99 O ATOM 279 ND2 ASN A 16 1.370 7.866 -9.593 1.00 2.66 N ATOM 0 H ASN A 16 -2.624 7.542 -7.789 1.00 1.02 H new ATOM 0 HA ASN A 16 -0.285 7.529 -5.940 1.00 1.04 H new ATOM 0 HB2 ASN A 16 0.082 5.837 -7.512 1.00 0.97 H new ATOM 0 HB3 ASN A 16 -0.702 6.719 -8.808 1.00 0.97 H new ATOM 0 HD21 ASN A 16 2.229 8.315 -9.912 1.00 2.66 H new ATOM 0 HD22 ASN A 16 0.579 7.767 -10.229 1.00 2.66 H new ATOM 286 N HIS A 17 -0.677 10.068 -6.217 1.00 0.88 N ATOM 287 CA HIS A 17 -0.473 11.493 -6.421 1.00 1.18 C ATOM 288 C HIS A 17 0.317 12.073 -5.250 1.00 1.18 C ATOM 289 O HIS A 17 0.757 11.354 -4.359 1.00 1.82 O ATOM 290 CB HIS A 17 -1.820 12.199 -6.627 1.00 1.34 C ATOM 291 CG HIS A 17 -2.704 11.542 -7.661 1.00 1.66 C ATOM 292 ND1 HIS A 17 -2.622 11.732 -9.022 1.00 2.87 N ATOM 293 CD2 HIS A 17 -3.682 10.609 -7.429 1.00 1.63 C ATOM 294 CE1 HIS A 17 -3.536 10.932 -9.596 1.00 3.44 C ATOM 295 NE2 HIS A 17 -4.202 10.228 -8.668 1.00 2.60 N ATOM 0 H HIS A 17 -0.874 9.801 -5.253 1.00 0.88 H new ATOM 0 HA HIS A 17 0.113 11.657 -7.325 1.00 1.18 H new ATOM 0 HB2 HIS A 17 -2.352 12.230 -5.676 1.00 1.34 H new ATOM 0 HB3 HIS A 17 -1.636 13.232 -6.924 1.00 1.34 H new ATOM 0 HD1 HIS A 17 -1.984 12.364 -9.506 1.00 2.87 H new ATOM 0 HD2 HIS A 17 -3.993 10.237 -6.464 1.00 1.63 H new ATOM 0 HE1 HIS A 17 -3.711 10.865 -10.660 1.00 3.44 H new ATOM 303 N SER A 18 0.464 13.398 -5.203 1.00 1.72 N ATOM 304 CA SER A 18 1.133 14.085 -4.100 1.00 1.88 C ATOM 305 C SER A 18 0.166 14.315 -2.928 1.00 1.70 C ATOM 306 O SER A 18 0.317 15.249 -2.140 1.00 2.45 O ATOM 307 CB SER A 18 1.737 15.388 -4.630 1.00 2.29 C ATOM 308 OG SER A 18 2.665 15.925 -3.715 1.00 2.47 O ATOM 0 H SER A 18 0.121 14.025 -5.931 1.00 1.72 H new ATOM 0 HA SER A 18 1.940 13.467 -3.706 1.00 1.88 H new ATOM 0 HB2 SER A 18 2.229 15.203 -5.585 1.00 2.29 H new ATOM 0 HB3 SER A 18 0.943 16.112 -4.815 1.00 2.29 H new ATOM 0 HG SER A 18 2.269 15.941 -2.819 1.00 2.47 H new ATOM 314 N LYS A 19 -0.896 13.509 -2.837 1.00 1.26 N ATOM 315 CA LYS A 19 -1.860 13.619 -1.756 1.00 1.15 C ATOM 316 C LYS A 19 -2.671 12.335 -1.598 1.00 1.14 C ATOM 317 O LYS A 19 -3.813 12.385 -1.161 1.00 1.69 O ATOM 318 CB LYS A 19 -2.755 14.842 -2.002 1.00 1.38 C ATOM 319 CG LYS A 19 -3.250 15.420 -0.672 1.00 2.07 C ATOM 320 CD LYS A 19 -2.150 16.166 0.095 1.00 3.13 C ATOM 321 CE LYS A 19 -1.844 17.508 -0.576 1.00 4.09 C ATOM 322 NZ LYS A 19 -1.312 18.485 0.398 1.00 5.36 N ATOM 0 H LYS A 19 -1.104 12.770 -3.508 1.00 1.26 H new ATOM 0 HA LYS A 19 -1.330 13.760 -0.814 1.00 1.15 H new ATOM 0 HB2 LYS A 19 -2.200 15.602 -2.551 1.00 1.38 H new ATOM 0 HB3 LYS A 19 -3.606 14.559 -2.622 1.00 1.38 H new ATOM 0 HG2 LYS A 19 -4.080 16.101 -0.863 1.00 2.07 H new ATOM 0 HG3 LYS A 19 -3.637 14.612 -0.051 1.00 2.07 H new ATOM 0 HD2 LYS A 19 -2.465 16.331 1.125 1.00 3.13 H new ATOM 0 HD3 LYS A 19 -1.247 15.557 0.132 1.00 3.13 H new ATOM 0 HE2 LYS A 19 -1.121 17.360 -1.378 1.00 4.09 H new ATOM 0 HE3 LYS A 19 -2.751 17.904 -1.033 1.00 4.09 H new ATOM 0 HZ1 LYS A 19 -1.114 19.384 -0.085 1.00 5.36 H new ATOM 0 HZ2 LYS A 19 -2.013 18.643 1.150 1.00 5.36 H new ATOM 0 HZ3 LYS A 19 -0.434 18.116 0.816 1.00 5.36 H new ATOM 336 N SER A 20 -2.101 11.198 -1.992 1.00 0.86 N ATOM 337 CA SER A 20 -2.734 9.885 -1.930 1.00 0.85 C ATOM 338 C SER A 20 -1.676 8.877 -2.350 1.00 0.89 C ATOM 339 O SER A 20 -1.109 9.026 -3.429 1.00 1.90 O ATOM 340 CB SER A 20 -3.936 9.814 -2.873 1.00 0.98 C ATOM 341 OG SER A 20 -5.129 10.063 -2.162 1.00 1.36 O ATOM 0 H SER A 20 -1.156 11.166 -2.375 1.00 0.86 H new ATOM 0 HA SER A 20 -3.103 9.680 -0.925 1.00 0.85 H new ATOM 0 HB2 SER A 20 -3.822 10.544 -3.674 1.00 0.98 H new ATOM 0 HB3 SER A 20 -3.982 8.831 -3.342 1.00 0.98 H new ATOM 0 HG SER A 20 -5.032 10.886 -1.638 1.00 1.36 H new ATOM 347 N THR A 21 -1.372 7.910 -1.487 1.00 0.44 N ATOM 348 CA THR A 21 -0.367 6.897 -1.726 1.00 0.40 C ATOM 349 C THR A 21 -1.002 5.569 -1.398 1.00 0.38 C ATOM 350 O THR A 21 -1.074 5.183 -0.236 1.00 0.52 O ATOM 351 CB THR A 21 0.870 7.165 -0.870 1.00 0.48 C ATOM 352 OG1 THR A 21 1.297 8.476 -1.143 1.00 0.71 O ATOM 353 CG2 THR A 21 2.002 6.194 -1.182 1.00 0.38 C ATOM 0 H THR A 21 -1.833 7.814 -0.582 1.00 0.44 H new ATOM 0 HA THR A 21 -0.030 6.903 -2.763 1.00 0.40 H new ATOM 0 HB THR A 21 0.610 7.034 0.180 1.00 0.48 H new ATOM 0 HG1 THR A 21 2.049 8.451 -1.771 1.00 0.71 H new ATOM 0 HG21 THR A 21 2.861 6.421 -0.551 1.00 0.38 H new ATOM 0 HG22 THR A 21 1.670 5.174 -0.989 1.00 0.38 H new ATOM 0 HG23 THR A 21 2.286 6.291 -2.230 1.00 0.38 H new ATOM 361 N TRP A 22 -1.511 4.890 -2.414 1.00 0.36 N ATOM 362 CA TRP A 22 -2.079 3.572 -2.228 1.00 0.36 C ATOM 363 C TRP A 22 -1.073 2.549 -2.674 1.00 0.44 C ATOM 364 O TRP A 22 -0.064 2.908 -3.263 1.00 0.50 O ATOM 365 CB TRP A 22 -3.381 3.487 -3.005 1.00 0.36 C ATOM 366 CG TRP A 22 -4.548 4.009 -2.234 1.00 0.39 C ATOM 367 CD1 TRP A 22 -4.501 4.812 -1.152 1.00 0.43 C ATOM 368 CD2 TRP A 22 -5.952 3.732 -2.447 1.00 0.50 C ATOM 369 NE1 TRP A 22 -5.772 5.069 -0.693 1.00 0.57 N ATOM 370 CE2 TRP A 22 -6.715 4.465 -1.495 1.00 0.62 C ATOM 371 CE3 TRP A 22 -6.638 2.941 -3.381 1.00 0.54 C ATOM 372 CZ2 TRP A 22 -8.115 4.452 -1.503 1.00 0.79 C ATOM 373 CZ3 TRP A 22 -8.041 2.892 -3.388 1.00 0.72 C ATOM 374 CH2 TRP A 22 -8.769 3.660 -2.462 1.00 0.86 C ATOM 0 H TRP A 22 -1.541 5.233 -3.374 1.00 0.36 H new ATOM 0 HA TRP A 22 -2.308 3.378 -1.180 1.00 0.36 H new ATOM 0 HB2 TRP A 22 -3.283 4.050 -3.933 1.00 0.36 H new ATOM 0 HB3 TRP A 22 -3.568 2.449 -3.280 1.00 0.36 H new ATOM 0 HD1 TRP A 22 -3.595 5.198 -0.709 1.00 0.43 H new ATOM 0 HE1 TRP A 22 -5.987 5.631 0.130 1.00 0.57 H new ATOM 0 HE3 TRP A 22 -6.080 2.363 -4.103 1.00 0.54 H new ATOM 0 HZ2 TRP A 22 -8.678 5.036 -0.790 1.00 0.79 H new ATOM 0 HZ3 TRP A 22 -8.559 2.268 -4.101 1.00 0.72 H new ATOM 0 HH2 TRP A 22 -9.849 3.641 -2.488 1.00 0.86 H new ATOM 385 N LEU A 23 -1.328 1.278 -2.394 1.00 0.48 N ATOM 386 CA LEU A 23 -0.474 0.194 -2.833 1.00 0.54 C ATOM 387 C LEU A 23 -1.193 -1.108 -2.544 1.00 0.58 C ATOM 388 O LEU A 23 -2.132 -1.130 -1.741 1.00 0.64 O ATOM 389 CB LEU A 23 0.906 0.294 -2.161 1.00 0.56 C ATOM 390 CG LEU A 23 0.869 0.538 -0.645 1.00 0.58 C ATOM 391 CD1 LEU A 23 0.570 -0.757 0.074 1.00 0.70 C ATOM 392 CD2 LEU A 23 2.245 1.026 -0.192 1.00 0.65 C ATOM 0 H LEU A 23 -2.138 0.974 -1.853 1.00 0.48 H new ATOM 0 HA LEU A 23 -0.282 0.247 -3.905 1.00 0.54 H new ATOM 0 HB2 LEU A 23 1.455 -0.628 -2.353 1.00 0.56 H new ATOM 0 HB3 LEU A 23 1.466 1.103 -2.631 1.00 0.56 H new ATOM 0 HG LEU A 23 0.100 1.276 -0.417 1.00 0.58 H new ATOM 0 HD11 LEU A 23 0.545 -0.579 1.149 1.00 0.70 H new ATOM 0 HD12 LEU A 23 -0.397 -1.140 -0.253 1.00 0.70 H new ATOM 0 HD13 LEU A 23 1.346 -1.488 -0.155 1.00 0.70 H new ATOM 0 HD21 LEU A 23 2.232 1.203 0.883 1.00 0.65 H new ATOM 0 HD22 LEU A 23 2.994 0.270 -0.426 1.00 0.65 H new ATOM 0 HD23 LEU A 23 2.491 1.953 -0.710 1.00 0.65 H new ATOM 404 N ILE A 24 -0.755 -2.186 -3.187 1.00 0.60 N ATOM 405 CA ILE A 24 -1.382 -3.479 -3.057 1.00 0.66 C ATOM 406 C ILE A 24 -0.401 -4.361 -2.326 1.00 0.73 C ATOM 407 O ILE A 24 0.572 -4.850 -2.902 1.00 0.86 O ATOM 408 CB ILE A 24 -1.711 -4.074 -4.430 1.00 0.76 C ATOM 409 CG1 ILE A 24 -2.566 -3.095 -5.217 1.00 0.69 C ATOM 410 CG2 ILE A 24 -2.443 -5.421 -4.310 1.00 0.96 C ATOM 411 CD1 ILE A 24 -3.732 -2.524 -4.403 1.00 2.51 C ATOM 0 H ILE A 24 0.050 -2.178 -3.814 1.00 0.60 H new ATOM 0 HA ILE A 24 -2.324 -3.396 -2.514 1.00 0.66 H new ATOM 0 HB ILE A 24 -0.770 -4.253 -4.951 1.00 0.76 H new ATOM 0 HG12 ILE A 24 -1.939 -2.275 -5.567 1.00 0.69 H new ATOM 0 HG13 ILE A 24 -2.959 -3.596 -6.102 1.00 0.69 H new ATOM 0 HG21 ILE A 24 -2.658 -5.808 -5.306 1.00 0.96 H new ATOM 0 HG22 ILE A 24 -1.814 -6.130 -3.772 1.00 0.96 H new ATOM 0 HG23 ILE A 24 -3.377 -5.280 -3.766 1.00 0.96 H new ATOM 0 HD11 ILE A 24 -4.303 -1.832 -5.022 1.00 2.51 H new ATOM 0 HD12 ILE A 24 -4.380 -3.337 -4.075 1.00 2.51 H new ATOM 0 HD13 ILE A 24 -3.344 -1.996 -3.532 1.00 2.51 H new ATOM 423 N LEU A 25 -0.649 -4.537 -1.038 1.00 0.74 N ATOM 424 CA LEU A 25 0.158 -5.395 -0.215 1.00 0.78 C ATOM 425 C LEU A 25 -0.703 -6.556 0.207 1.00 0.95 C ATOM 426 O LEU A 25 -1.426 -6.449 1.179 1.00 1.37 O ATOM 427 CB LEU A 25 0.705 -4.606 0.974 1.00 0.67 C ATOM 428 CG LEU A 25 1.993 -3.887 0.582 1.00 0.58 C ATOM 429 CD1 LEU A 25 2.355 -2.863 1.648 1.00 0.59 C ATOM 430 CD2 LEU A 25 3.137 -4.865 0.423 1.00 0.78 C ATOM 0 H LEU A 25 -1.418 -4.085 -0.543 1.00 0.74 H new ATOM 0 HA LEU A 25 1.023 -5.777 -0.757 1.00 0.78 H new ATOM 0 HB2 LEU A 25 -0.036 -3.882 1.311 1.00 0.67 H new ATOM 0 HB3 LEU A 25 0.896 -5.279 1.810 1.00 0.67 H new ATOM 0 HG LEU A 25 1.825 -3.389 -0.373 1.00 0.58 H new ATOM 0 HD11 LEU A 25 3.275 -2.352 1.364 1.00 0.59 H new ATOM 0 HD12 LEU A 25 1.549 -2.135 1.741 1.00 0.59 H new ATOM 0 HD13 LEU A 25 2.500 -3.368 2.603 1.00 0.59 H new ATOM 0 HD21 LEU A 25 4.041 -4.325 0.144 1.00 0.78 H new ATOM 0 HD22 LEU A 25 3.303 -5.387 1.365 1.00 0.78 H new ATOM 0 HD23 LEU A 25 2.892 -5.588 -0.355 1.00 0.78 H new ATOM 442 N HIS A 26 -0.586 -7.684 -0.487 1.00 0.88 N ATOM 443 CA HIS A 26 -1.277 -8.910 -0.122 1.00 1.02 C ATOM 444 C HIS A 26 -2.749 -8.784 -0.476 1.00 1.10 C ATOM 445 O HIS A 26 -3.560 -8.746 0.438 1.00 1.60 O ATOM 446 CB HIS A 26 -1.100 -9.285 1.372 1.00 1.06 C ATOM 447 CG HIS A 26 0.333 -9.418 1.822 1.00 1.18 C ATOM 448 ND1 HIS A 26 0.883 -10.546 2.381 1.00 2.05 N ATOM 449 CD2 HIS A 26 1.318 -8.467 1.769 1.00 1.36 C ATOM 450 CE1 HIS A 26 2.179 -10.285 2.626 1.00 2.36 C ATOM 451 NE2 HIS A 26 2.489 -9.031 2.265 1.00 2.07 N ATOM 0 H HIS A 26 -0.006 -7.771 -1.322 1.00 0.88 H new ATOM 0 HA HIS A 26 -0.826 -9.723 -0.692 1.00 1.02 H new ATOM 0 HB2 HIS A 26 -1.590 -8.527 1.983 1.00 1.06 H new ATOM 0 HB3 HIS A 26 -1.615 -10.227 1.560 1.00 1.06 H new ATOM 0 HD1 HIS A 26 0.397 -11.422 2.575 1.00 2.05 H new ATOM 0 HD2 HIS A 26 1.205 -7.456 1.406 1.00 1.36 H new ATOM 0 HE1 HIS A 26 2.876 -10.990 3.055 1.00 2.36 H new ATOM 459 N HIS A 27 -3.106 -8.841 -1.774 1.00 0.93 N ATOM 460 CA HIS A 27 -4.490 -8.737 -2.249 1.00 0.99 C ATOM 461 C HIS A 27 -5.336 -7.841 -1.350 1.00 0.92 C ATOM 462 O HIS A 27 -6.413 -8.217 -0.914 1.00 1.08 O ATOM 463 CB HIS A 27 -5.126 -10.143 -2.377 1.00 1.15 C ATOM 464 CG HIS A 27 -4.958 -11.073 -1.190 1.00 2.09 C ATOM 465 ND1 HIS A 27 -5.974 -11.556 -0.393 1.00 3.47 N ATOM 466 CD2 HIS A 27 -3.790 -11.633 -0.741 1.00 2.66 C ATOM 467 CE1 HIS A 27 -5.417 -12.378 0.518 1.00 4.01 C ATOM 468 NE2 HIS A 27 -4.087 -12.443 0.355 1.00 3.54 N ATOM 0 H HIS A 27 -2.429 -8.962 -2.527 1.00 0.93 H new ATOM 0 HA HIS A 27 -4.464 -8.272 -3.235 1.00 0.99 H new ATOM 0 HB2 HIS A 27 -6.192 -10.019 -2.565 1.00 1.15 H new ATOM 0 HB3 HIS A 27 -4.702 -10.630 -3.255 1.00 1.15 H new ATOM 0 HD2 HIS A 27 -2.809 -11.474 -1.163 1.00 2.66 H new ATOM 0 HE1 HIS A 27 -5.968 -12.913 1.278 1.00 4.01 H new ATOM 0 HE2 HIS A 27 -3.426 -12.977 0.919 1.00 3.54 H new ATOM 476 N LYS A 28 -4.817 -6.650 -1.063 1.00 0.76 N ATOM 477 CA LYS A 28 -5.471 -5.666 -0.226 1.00 0.69 C ATOM 478 C LYS A 28 -4.994 -4.307 -0.686 1.00 0.57 C ATOM 479 O LYS A 28 -3.971 -4.221 -1.356 1.00 0.59 O ATOM 480 CB LYS A 28 -5.107 -5.915 1.242 1.00 0.72 C ATOM 481 CG LYS A 28 -6.172 -6.740 1.964 1.00 1.05 C ATOM 482 CD LYS A 28 -5.573 -7.854 2.823 1.00 1.23 C ATOM 483 CE LYS A 28 -6.704 -8.626 3.491 1.00 1.44 C ATOM 484 NZ LYS A 28 -6.321 -10.037 3.690 1.00 2.04 N ATOM 0 H LYS A 28 -3.911 -6.342 -1.416 1.00 0.76 H new ATOM 0 HA LYS A 28 -6.556 -5.727 -0.307 1.00 0.69 H new ATOM 0 HB2 LYS A 28 -4.149 -6.433 1.295 1.00 0.72 H new ATOM 0 HB3 LYS A 28 -4.981 -4.960 1.751 1.00 0.72 H new ATOM 0 HG2 LYS A 28 -6.770 -6.082 2.595 1.00 1.05 H new ATOM 0 HG3 LYS A 28 -6.848 -7.177 1.229 1.00 1.05 H new ATOM 0 HD2 LYS A 28 -4.973 -8.523 2.207 1.00 1.23 H new ATOM 0 HD3 LYS A 28 -4.908 -7.432 3.577 1.00 1.23 H new ATOM 0 HE2 LYS A 28 -6.946 -8.170 4.451 1.00 1.44 H new ATOM 0 HE3 LYS A 28 -7.603 -8.570 2.876 1.00 1.44 H new ATOM 0 HZ1 LYS A 28 -7.103 -10.548 4.146 1.00 2.04 H new ATOM 0 HZ2 LYS A 28 -6.113 -10.473 2.769 1.00 2.04 H new ATOM 0 HZ3 LYS A 28 -5.476 -10.085 4.295 1.00 2.04 H new ATOM 498 N VAL A 29 -5.702 -3.254 -0.312 1.00 0.54 N ATOM 499 CA VAL A 29 -5.421 -1.902 -0.699 1.00 0.50 C ATOM 500 C VAL A 29 -5.135 -1.170 0.595 1.00 0.50 C ATOM 501 O VAL A 29 -5.976 -1.131 1.493 1.00 0.52 O ATOM 502 CB VAL A 29 -6.644 -1.358 -1.433 1.00 0.47 C ATOM 503 CG1 VAL A 29 -6.692 0.146 -1.453 1.00 0.73 C ATOM 504 CG2 VAL A 29 -6.676 -1.818 -2.864 1.00 0.56 C ATOM 0 H VAL A 29 -6.519 -3.333 0.294 1.00 0.54 H new ATOM 0 HA VAL A 29 -4.573 -1.794 -1.375 1.00 0.50 H new ATOM 0 HB VAL A 29 -7.500 -1.744 -0.879 1.00 0.47 H new ATOM 0 HG11 VAL A 29 -7.583 0.475 -1.988 1.00 0.73 H new ATOM 0 HG12 VAL A 29 -6.723 0.523 -0.431 1.00 0.73 H new ATOM 0 HG13 VAL A 29 -5.805 0.532 -1.955 1.00 0.73 H new ATOM 0 HG21 VAL A 29 -7.560 -1.412 -3.357 1.00 0.56 H new ATOM 0 HG22 VAL A 29 -5.781 -1.469 -3.379 1.00 0.56 H new ATOM 0 HG23 VAL A 29 -6.711 -2.907 -2.895 1.00 0.56 H new ATOM 514 N TYR A 30 -3.940 -0.610 0.692 1.00 0.51 N ATOM 515 CA TYR A 30 -3.508 0.153 1.832 1.00 0.53 C ATOM 516 C TYR A 30 -3.345 1.609 1.431 1.00 0.51 C ATOM 517 O TYR A 30 -3.374 1.931 0.245 1.00 0.70 O ATOM 518 CB TYR A 30 -2.170 -0.424 2.246 1.00 0.58 C ATOM 519 CG TYR A 30 -2.208 -1.811 2.844 1.00 0.49 C ATOM 520 CD1 TYR A 30 -2.534 -2.927 2.058 1.00 1.63 C ATOM 521 CD2 TYR A 30 -1.912 -1.988 4.203 1.00 1.87 C ATOM 522 CE1 TYR A 30 -2.571 -4.198 2.645 1.00 1.70 C ATOM 523 CE2 TYR A 30 -1.958 -3.263 4.781 1.00 1.82 C ATOM 524 CZ TYR A 30 -2.262 -4.388 4.001 1.00 0.57 C ATOM 525 OH TYR A 30 -2.297 -5.626 4.570 1.00 0.70 O ATOM 0 H TYR A 30 -3.234 -0.680 -0.041 1.00 0.51 H new ATOM 0 HA TYR A 30 -4.228 0.104 2.649 1.00 0.53 H new ATOM 0 HB2 TYR A 30 -1.518 -0.443 1.373 1.00 0.58 H new ATOM 0 HB3 TYR A 30 -1.713 0.251 2.970 1.00 0.58 H new ATOM 0 HD1 TYR A 30 -2.755 -2.807 1.008 1.00 1.63 H new ATOM 0 HD2 TYR A 30 -1.646 -1.134 4.809 1.00 1.87 H new ATOM 0 HE1 TYR A 30 -2.843 -5.051 2.041 1.00 1.70 H new ATOM 0 HE2 TYR A 30 -1.758 -3.381 5.836 1.00 1.82 H new ATOM 0 HH TYR A 30 -2.052 -5.558 5.516 1.00 0.70 H new ATOM 535 N ASP A 31 -3.109 2.468 2.420 1.00 0.45 N ATOM 536 CA ASP A 31 -2.953 3.897 2.237 1.00 0.40 C ATOM 537 C ASP A 31 -1.775 4.368 3.053 1.00 0.40 C ATOM 538 O ASP A 31 -1.878 4.614 4.251 1.00 0.74 O ATOM 539 CB ASP A 31 -4.201 4.642 2.685 1.00 0.62 C ATOM 540 CG ASP A 31 -4.085 6.129 2.353 1.00 0.58 C ATOM 541 OD1 ASP A 31 -3.700 6.428 1.203 1.00 1.43 O ATOM 542 OD2 ASP A 31 -4.360 6.968 3.237 1.00 1.89 O ATOM 0 H ASP A 31 -3.020 2.175 3.393 1.00 0.45 H new ATOM 0 HA ASP A 31 -2.791 4.100 1.178 1.00 0.40 H new ATOM 0 HB2 ASP A 31 -5.079 4.221 2.194 1.00 0.62 H new ATOM 0 HB3 ASP A 31 -4.343 4.513 3.758 1.00 0.62 H new ATOM 547 N LEU A 32 -0.620 4.462 2.415 1.00 0.39 N ATOM 548 CA LEU A 32 0.559 4.922 3.102 1.00 0.60 C ATOM 549 C LEU A 32 0.724 6.422 2.937 1.00 0.51 C ATOM 550 O LEU A 32 1.791 6.958 3.197 1.00 0.60 O ATOM 551 CB LEU A 32 1.779 4.137 2.656 1.00 0.83 C ATOM 552 CG LEU A 32 1.624 2.613 2.803 1.00 0.47 C ATOM 553 CD1 LEU A 32 2.967 1.983 3.134 1.00 0.60 C ATOM 554 CD2 LEU A 32 0.656 2.154 3.875 1.00 0.65 C ATOM 0 H LEU A 32 -0.481 4.227 1.432 1.00 0.39 H new ATOM 0 HA LEU A 32 0.445 4.738 4.170 1.00 0.60 H new ATOM 0 HB2 LEU A 32 1.990 4.373 1.613 1.00 0.83 H new ATOM 0 HB3 LEU A 32 2.642 4.463 3.237 1.00 0.83 H new ATOM 0 HG LEU A 32 1.223 2.296 1.840 1.00 0.47 H new ATOM 0 HD11 LEU A 32 2.848 0.904 3.236 1.00 0.60 H new ATOM 0 HD12 LEU A 32 3.676 2.195 2.334 1.00 0.60 H new ATOM 0 HD13 LEU A 32 3.342 2.397 4.070 1.00 0.60 H new ATOM 0 HD21 LEU A 32 0.623 1.065 3.893 1.00 0.65 H new ATOM 0 HD22 LEU A 32 0.986 2.523 4.846 1.00 0.65 H new ATOM 0 HD23 LEU A 32 -0.339 2.543 3.658 1.00 0.65 H new ATOM 566 N THR A 33 -0.333 7.118 2.532 1.00 0.39 N ATOM 567 CA THR A 33 -0.313 8.560 2.355 1.00 0.33 C ATOM 568 C THR A 33 -0.043 9.254 3.670 1.00 0.33 C ATOM 569 O THR A 33 0.861 10.078 3.776 1.00 0.37 O ATOM 570 CB THR A 33 -1.610 9.030 1.702 1.00 0.43 C ATOM 571 OG1 THR A 33 -1.218 9.705 0.532 1.00 0.97 O ATOM 572 CG2 THR A 33 -2.445 10.016 2.502 1.00 0.76 C ATOM 0 H THR A 33 -1.234 6.691 2.316 1.00 0.39 H new ATOM 0 HA THR A 33 0.502 8.828 1.683 1.00 0.33 H new ATOM 0 HB THR A 33 -2.234 8.146 1.570 1.00 0.43 H new ATOM 0 HG1 THR A 33 -1.660 10.579 0.495 1.00 0.97 H new ATOM 0 HG21 THR A 33 -3.340 10.277 1.937 1.00 0.76 H new ATOM 0 HG22 THR A 33 -2.733 9.563 3.451 1.00 0.76 H new ATOM 0 HG23 THR A 33 -1.861 10.917 2.693 1.00 0.76 H new ATOM 580 N LYS A 34 -0.815 8.904 4.695 1.00 0.42 N ATOM 581 CA LYS A 34 -0.652 9.544 5.982 1.00 0.46 C ATOM 582 C LYS A 34 0.498 8.899 6.740 1.00 0.43 C ATOM 583 O LYS A 34 0.755 9.296 7.869 1.00 0.53 O ATOM 584 CB LYS A 34 -1.978 9.496 6.749 1.00 0.58 C ATOM 585 CG LYS A 34 -2.278 10.835 7.439 1.00 1.19 C ATOM 586 CD LYS A 34 -2.244 10.717 8.966 1.00 1.17 C ATOM 587 CE LYS A 34 -3.250 11.684 9.599 1.00 2.26 C ATOM 588 NZ LYS A 34 -2.605 12.596 10.565 1.00 2.59 N ATOM 0 H LYS A 34 -1.545 8.193 4.655 1.00 0.42 H new ATOM 0 HA LYS A 34 -0.392 10.595 5.854 1.00 0.46 H new ATOM 0 HB2 LYS A 34 -2.788 9.250 6.062 1.00 0.58 H new ATOM 0 HB3 LYS A 34 -1.940 8.702 7.495 1.00 0.58 H new ATOM 0 HG2 LYS A 34 -1.550 11.579 7.117 1.00 1.19 H new ATOM 0 HG3 LYS A 34 -3.259 11.192 7.125 1.00 1.19 H new ATOM 0 HD2 LYS A 34 -2.476 9.694 9.263 1.00 1.17 H new ATOM 0 HD3 LYS A 34 -1.241 10.935 9.332 1.00 1.17 H new ATOM 0 HE2 LYS A 34 -3.734 12.268 8.816 1.00 2.26 H new ATOM 0 HE3 LYS A 34 -4.032 11.116 10.103 1.00 2.26 H new ATOM 0 HZ1 LYS A 34 -3.319 13.234 10.971 1.00 2.59 H new ATOM 0 HZ2 LYS A 34 -2.165 12.041 11.326 1.00 2.59 H new ATOM 0 HZ3 LYS A 34 -1.876 13.157 10.080 1.00 2.59 H new ATOM 602 N PHE A 35 1.178 7.942 6.098 1.00 0.38 N ATOM 603 CA PHE A 35 2.296 7.198 6.624 1.00 0.41 C ATOM 604 C PHE A 35 3.594 7.538 5.893 1.00 0.38 C ATOM 605 O PHE A 35 4.669 7.074 6.262 1.00 0.47 O ATOM 606 CB PHE A 35 2.014 5.724 6.404 1.00 0.50 C ATOM 607 CG PHE A 35 3.049 4.788 6.978 1.00 0.58 C ATOM 608 CD1 PHE A 35 3.276 4.758 8.358 1.00 1.19 C ATOM 609 CD2 PHE A 35 3.785 3.944 6.131 1.00 1.74 C ATOM 610 CE1 PHE A 35 4.252 3.904 8.890 1.00 1.18 C ATOM 611 CE2 PHE A 35 4.669 2.992 6.657 1.00 1.81 C ATOM 612 CZ PHE A 35 4.914 2.994 8.049 1.00 0.72 C ATOM 0 H PHE A 35 0.939 7.661 5.147 1.00 0.38 H new ATOM 0 HA PHE A 35 2.415 7.447 7.678 1.00 0.41 H new ATOM 0 HB2 PHE A 35 1.045 5.485 6.843 1.00 0.50 H new ATOM 0 HB3 PHE A 35 1.933 5.540 5.333 1.00 0.50 H new ATOM 0 HD1 PHE A 35 2.699 5.393 9.014 1.00 1.19 H new ATOM 0 HD2 PHE A 35 3.668 4.029 5.061 1.00 1.74 H new ATOM 0 HE1 PHE A 35 4.494 3.945 9.942 1.00 1.18 H new ATOM 0 HE2 PHE A 35 5.152 2.273 6.013 1.00 1.81 H new ATOM 0 HZ PHE A 35 5.616 2.290 8.470 1.00 0.72 H new ATOM 622 N LEU A 36 3.516 8.305 4.810 1.00 0.34 N ATOM 623 CA LEU A 36 4.697 8.725 4.076 1.00 0.37 C ATOM 624 C LEU A 36 5.708 9.372 4.994 1.00 0.41 C ATOM 625 O LEU A 36 6.887 9.043 4.940 1.00 0.69 O ATOM 626 CB LEU A 36 4.282 9.666 2.928 1.00 0.40 C ATOM 627 CG LEU A 36 3.837 8.984 1.630 1.00 0.50 C ATOM 628 CD1 LEU A 36 3.721 10.025 0.520 1.00 1.06 C ATOM 629 CD2 LEU A 36 4.813 7.891 1.223 1.00 0.67 C ATOM 0 H LEU A 36 2.638 8.649 4.422 1.00 0.34 H new ATOM 0 HA LEU A 36 5.180 7.848 3.645 1.00 0.37 H new ATOM 0 HB2 LEU A 36 3.468 10.300 3.280 1.00 0.40 H new ATOM 0 HB3 LEU A 36 5.122 10.323 2.701 1.00 0.40 H new ATOM 0 HG LEU A 36 2.865 8.520 1.798 1.00 0.50 H new ATOM 0 HD11 LEU A 36 3.404 9.539 -0.403 1.00 1.06 H new ATOM 0 HD12 LEU A 36 2.987 10.779 0.804 1.00 1.06 H new ATOM 0 HD13 LEU A 36 4.689 10.502 0.366 1.00 1.06 H new ATOM 0 HD21 LEU A 36 4.472 7.424 0.299 1.00 0.67 H new ATOM 0 HD22 LEU A 36 5.801 8.325 1.068 1.00 0.67 H new ATOM 0 HD23 LEU A 36 4.867 7.139 2.011 1.00 0.67 H new ATOM 641 N GLU A 37 5.238 10.227 5.891 1.00 0.54 N ATOM 642 CA GLU A 37 6.106 10.871 6.859 1.00 0.67 C ATOM 643 C GLU A 37 6.051 10.143 8.203 1.00 0.69 C ATOM 644 O GLU A 37 6.190 10.753 9.259 1.00 1.05 O ATOM 645 CB GLU A 37 5.701 12.339 6.989 1.00 0.83 C ATOM 646 CG GLU A 37 6.121 13.119 5.743 1.00 1.15 C ATOM 647 CD GLU A 37 5.559 14.538 5.789 1.00 1.71 C ATOM 648 OE1 GLU A 37 4.320 14.665 5.660 1.00 2.81 O ATOM 649 OE2 GLU A 37 6.366 15.479 5.956 1.00 2.47 O ATOM 0 H GLU A 37 4.255 10.490 5.966 1.00 0.54 H new ATOM 0 HA GLU A 37 7.140 10.824 6.518 1.00 0.67 H new ATOM 0 HB2 GLU A 37 4.622 12.415 7.127 1.00 0.83 H new ATOM 0 HB3 GLU A 37 6.167 12.775 7.873 1.00 0.83 H new ATOM 0 HG2 GLU A 37 7.208 13.154 5.677 1.00 1.15 H new ATOM 0 HG3 GLU A 37 5.764 12.608 4.849 1.00 1.15 H new ATOM 656 N GLU A 38 5.825 8.833 8.180 1.00 0.71 N ATOM 657 CA GLU A 38 5.768 8.013 9.378 1.00 0.81 C ATOM 658 C GLU A 38 6.747 6.854 9.354 1.00 0.81 C ATOM 659 O GLU A 38 7.194 6.426 10.417 1.00 1.11 O ATOM 660 CB GLU A 38 4.379 7.434 9.541 1.00 1.28 C ATOM 661 CG GLU A 38 3.325 8.441 9.994 1.00 1.58 C ATOM 662 CD GLU A 38 2.159 7.724 10.682 1.00 1.90 C ATOM 663 OE1 GLU A 38 1.325 7.126 9.964 1.00 3.18 O ATOM 664 OE2 GLU A 38 2.141 7.740 11.933 1.00 1.76 O ATOM 0 H GLU A 38 5.675 8.309 7.318 1.00 0.71 H new ATOM 0 HA GLU A 38 6.032 8.671 10.206 1.00 0.81 H new ATOM 0 HB2 GLU A 38 4.065 7.001 8.591 1.00 1.28 H new ATOM 0 HB3 GLU A 38 4.421 6.620 10.264 1.00 1.28 H new ATOM 0 HG2 GLU A 38 3.772 9.161 10.679 1.00 1.58 H new ATOM 0 HG3 GLU A 38 2.958 9.003 9.135 1.00 1.58 H new ATOM 671 N HIS A 39 7.075 6.342 8.167 1.00 0.70 N ATOM 672 CA HIS A 39 8.019 5.249 8.009 1.00 0.82 C ATOM 673 C HIS A 39 9.338 5.599 8.725 1.00 0.72 C ATOM 674 O HIS A 39 9.631 6.769 8.974 1.00 1.04 O ATOM 675 CB HIS A 39 8.243 4.985 6.516 1.00 1.08 C ATOM 676 CG HIS A 39 8.293 3.553 5.989 1.00 0.63 C ATOM 677 ND1 HIS A 39 8.866 3.233 4.790 1.00 0.78 N ATOM 678 CD2 HIS A 39 7.919 2.359 6.567 1.00 0.49 C ATOM 679 CE1 HIS A 39 8.858 1.921 4.625 1.00 0.78 C ATOM 680 NE2 HIS A 39 8.323 1.327 5.688 1.00 0.46 N ATOM 0 H HIS A 39 6.687 6.680 7.286 1.00 0.70 H new ATOM 0 HA HIS A 39 7.622 4.340 8.460 1.00 0.82 H new ATOM 0 HB2 HIS A 39 7.451 5.502 5.974 1.00 1.08 H new ATOM 0 HB3 HIS A 39 9.183 5.464 6.240 1.00 1.08 H new ATOM 0 HD1 HIS A 39 9.243 3.906 4.122 1.00 0.78 H new ATOM 0 HD2 HIS A 39 7.413 2.235 7.513 1.00 0.49 H new ATOM 0 HE1 HIS A 39 9.232 1.406 3.753 1.00 0.78 H new ATOM 688 N PRO A 40 10.158 4.598 9.045 1.00 1.11 N ATOM 689 CA PRO A 40 11.356 4.791 9.843 1.00 0.96 C ATOM 690 C PRO A 40 12.435 5.487 9.031 1.00 1.74 C ATOM 691 O PRO A 40 13.197 6.302 9.541 1.00 3.58 O ATOM 692 CB PRO A 40 11.803 3.387 10.246 1.00 1.69 C ATOM 693 CG PRO A 40 11.069 2.437 9.307 1.00 2.49 C ATOM 694 CD PRO A 40 9.993 3.236 8.613 1.00 2.15 C ATOM 0 HA PRO A 40 11.167 5.421 10.713 1.00 0.96 H new ATOM 0 HB2 PRO A 40 12.883 3.277 10.149 1.00 1.69 H new ATOM 0 HB3 PRO A 40 11.553 3.180 11.287 1.00 1.69 H new ATOM 0 HG2 PRO A 40 11.758 2.007 8.580 1.00 2.49 H new ATOM 0 HG3 PRO A 40 10.633 1.607 9.863 1.00 2.49 H new ATOM 0 HD2 PRO A 40 10.088 3.158 7.530 1.00 2.15 H new ATOM 0 HD3 PRO A 40 9.003 2.863 8.874 1.00 2.15 H new ATOM 702 N GLY A 41 12.480 5.154 7.746 1.00 0.87 N ATOM 703 CA GLY A 41 13.411 5.726 6.812 1.00 1.47 C ATOM 704 C GLY A 41 13.015 5.380 5.387 1.00 0.75 C ATOM 705 O GLY A 41 13.892 5.407 4.531 1.00 1.40 O ATOM 0 H GLY A 41 11.854 4.465 7.328 1.00 0.87 H new ATOM 0 HA2 GLY A 41 13.440 6.809 6.935 1.00 1.47 H new ATOM 0 HA3 GLY A 41 14.415 5.355 7.017 1.00 1.47 H new ATOM 709 N GLY A 42 11.745 5.038 5.089 1.00 0.58 N ATOM 710 CA GLY A 42 11.356 5.038 3.688 1.00 1.25 C ATOM 711 C GLY A 42 10.127 5.893 3.401 1.00 0.80 C ATOM 712 O GLY A 42 9.082 5.773 4.011 1.00 0.97 O ATOM 0 H GLY A 42 11.022 4.776 5.759 1.00 0.58 H new ATOM 0 HA2 GLY A 42 12.190 5.400 3.087 1.00 1.25 H new ATOM 0 HA3 GLY A 42 11.158 4.013 3.374 1.00 1.25 H new ATOM 716 N GLU A 43 10.203 6.718 2.388 1.00 1.01 N ATOM 717 CA GLU A 43 9.030 7.442 1.920 1.00 0.79 C ATOM 718 C GLU A 43 8.860 7.255 0.413 1.00 0.73 C ATOM 719 O GLU A 43 7.755 7.051 -0.089 1.00 0.55 O ATOM 720 CB GLU A 43 9.164 8.905 2.299 1.00 1.03 C ATOM 721 CG GLU A 43 10.516 9.514 1.907 1.00 1.81 C ATOM 722 CD GLU A 43 10.327 10.861 1.218 1.00 2.14 C ATOM 723 OE1 GLU A 43 10.091 10.840 -0.012 1.00 3.22 O ATOM 724 OE2 GLU A 43 10.403 11.885 1.929 1.00 2.74 O ATOM 0 H GLU A 43 11.059 6.910 1.867 1.00 1.01 H new ATOM 0 HA GLU A 43 8.132 7.047 2.396 1.00 0.79 H new ATOM 0 HB2 GLU A 43 8.366 9.472 1.819 1.00 1.03 H new ATOM 0 HB3 GLU A 43 9.026 9.008 3.375 1.00 1.03 H new ATOM 0 HG2 GLU A 43 11.134 9.639 2.796 1.00 1.81 H new ATOM 0 HG3 GLU A 43 11.047 8.833 1.243 1.00 1.81 H new ATOM 731 N GLU A 44 9.979 7.257 -0.313 1.00 0.95 N ATOM 732 CA GLU A 44 9.933 7.138 -1.761 1.00 0.99 C ATOM 733 C GLU A 44 9.555 5.737 -2.151 1.00 0.91 C ATOM 734 O GLU A 44 8.865 5.557 -3.142 1.00 0.85 O ATOM 735 CB GLU A 44 11.284 7.468 -2.376 1.00 1.24 C ATOM 736 CG GLU A 44 12.314 6.344 -2.187 1.00 2.49 C ATOM 737 CD GLU A 44 13.695 6.903 -1.909 1.00 3.38 C ATOM 738 OE1 GLU A 44 14.436 7.155 -2.882 1.00 3.56 O ATOM 739 OE2 GLU A 44 13.970 7.073 -0.699 1.00 4.63 O ATOM 0 H GLU A 44 10.917 7.339 0.078 1.00 0.95 H new ATOM 0 HA GLU A 44 9.189 7.843 -2.131 1.00 0.99 H new ATOM 0 HB2 GLU A 44 11.156 7.662 -3.441 1.00 1.24 H new ATOM 0 HB3 GLU A 44 11.667 8.385 -1.929 1.00 1.24 H new ATOM 0 HG2 GLU A 44 12.007 5.701 -1.362 1.00 2.49 H new ATOM 0 HG3 GLU A 44 12.345 5.722 -3.081 1.00 2.49 H new ATOM 746 N VAL A 45 9.956 4.752 -1.346 1.00 0.95 N ATOM 747 CA VAL A 45 9.585 3.377 -1.612 1.00 0.97 C ATOM 748 C VAL A 45 8.072 3.249 -1.641 1.00 0.83 C ATOM 749 O VAL A 45 7.511 2.411 -2.350 1.00 0.91 O ATOM 750 CB VAL A 45 10.198 2.463 -0.554 1.00 1.04 C ATOM 751 CG1 VAL A 45 11.683 2.234 -0.858 1.00 1.37 C ATOM 752 CG2 VAL A 45 9.999 2.985 0.881 1.00 1.17 C ATOM 0 H VAL A 45 10.532 4.886 -0.515 1.00 0.95 H new ATOM 0 HA VAL A 45 9.970 3.075 -2.586 1.00 0.97 H new ATOM 0 HB VAL A 45 9.669 1.511 -0.603 1.00 1.04 H new ATOM 0 HG11 VAL A 45 12.113 1.581 -0.099 1.00 1.37 H new ATOM 0 HG12 VAL A 45 11.786 1.768 -1.838 1.00 1.37 H new ATOM 0 HG13 VAL A 45 12.207 3.190 -0.854 1.00 1.37 H new ATOM 0 HG21 VAL A 45 10.457 2.292 1.587 1.00 1.17 H new ATOM 0 HG22 VAL A 45 10.466 3.965 0.980 1.00 1.17 H new ATOM 0 HG23 VAL A 45 8.933 3.068 1.093 1.00 1.17 H new ATOM 762 N LEU A 46 7.393 4.138 -0.911 1.00 0.67 N ATOM 763 CA LEU A 46 5.941 3.940 -0.824 1.00 0.54 C ATOM 764 C LEU A 46 5.280 4.523 -2.068 1.00 0.53 C ATOM 765 O LEU A 46 4.135 4.215 -2.390 1.00 0.64 O ATOM 766 CB LEU A 46 5.404 4.575 0.443 1.00 0.43 C ATOM 767 CG LEU A 46 6.249 4.188 1.669 1.00 0.48 C ATOM 768 CD1 LEU A 46 5.452 4.118 2.965 1.00 0.68 C ATOM 769 CD2 LEU A 46 6.784 2.776 1.690 1.00 0.56 C ATOM 0 H LEU A 46 7.781 4.937 -0.410 1.00 0.67 H new ATOM 0 HA LEU A 46 5.712 2.875 -0.779 1.00 0.54 H new ATOM 0 HB2 LEU A 46 5.396 5.659 0.333 1.00 0.43 H new ATOM 0 HB3 LEU A 46 4.371 4.263 0.598 1.00 0.43 H new ATOM 0 HG LEU A 46 7.012 4.963 1.597 1.00 0.48 H new ATOM 0 HD11 LEU A 46 6.114 3.840 3.785 1.00 0.68 H new ATOM 0 HD12 LEU A 46 5.008 5.092 3.172 1.00 0.68 H new ATOM 0 HD13 LEU A 46 4.663 3.373 2.867 1.00 0.68 H new ATOM 0 HD21 LEU A 46 7.363 2.620 2.600 1.00 0.56 H new ATOM 0 HD22 LEU A 46 5.953 2.072 1.663 1.00 0.56 H new ATOM 0 HD23 LEU A 46 7.423 2.616 0.822 1.00 0.56 H new ATOM 781 N ARG A 47 6.037 5.346 -2.788 1.00 0.60 N ATOM 782 CA ARG A 47 5.688 5.928 -4.061 1.00 0.57 C ATOM 783 C ARG A 47 6.264 5.124 -5.220 1.00 0.58 C ATOM 784 O ARG A 47 5.727 5.174 -6.318 1.00 0.57 O ATOM 785 CB ARG A 47 6.239 7.356 -4.094 1.00 0.60 C ATOM 786 CG ARG A 47 5.090 8.351 -3.963 1.00 1.00 C ATOM 787 CD ARG A 47 5.639 9.737 -3.614 1.00 1.60 C ATOM 788 NE ARG A 47 5.038 10.777 -4.456 1.00 2.33 N ATOM 789 CZ ARG A 47 5.451 12.048 -4.505 1.00 3.37 C ATOM 790 NH1 ARG A 47 6.462 12.456 -3.736 1.00 3.96 N ATOM 791 NH2 ARG A 47 4.851 12.907 -5.329 1.00 4.42 N ATOM 0 H ARG A 47 6.963 5.635 -2.472 1.00 0.60 H new ATOM 0 HA ARG A 47 4.604 5.926 -4.172 1.00 0.57 H new ATOM 0 HB2 ARG A 47 6.952 7.500 -3.283 1.00 0.60 H new ATOM 0 HB3 ARG A 47 6.777 7.527 -5.026 1.00 0.60 H new ATOM 0 HG2 ARG A 47 4.529 8.397 -4.896 1.00 1.00 H new ATOM 0 HG3 ARG A 47 4.397 8.020 -3.190 1.00 1.00 H new ATOM 0 HD2 ARG A 47 5.440 9.956 -2.565 1.00 1.60 H new ATOM 0 HD3 ARG A 47 6.722 9.744 -3.741 1.00 1.60 H new ATOM 0 HE ARG A 47 4.249 10.512 -5.046 1.00 2.33 H new ATOM 0 HH11 ARG A 47 6.923 11.798 -3.108 1.00 3.96 H new ATOM 0 HH12 ARG A 47 6.774 13.426 -3.776 1.00 3.96 H new ATOM 0 HH21 ARG A 47 4.080 12.594 -5.919 1.00 4.42 H new ATOM 0 HH22 ARG A 47 5.163 13.877 -5.370 1.00 4.42 H new ATOM 805 N GLU A 48 7.326 4.355 -5.005 1.00 0.66 N ATOM 806 CA GLU A 48 7.942 3.572 -6.061 1.00 0.70 C ATOM 807 C GLU A 48 7.070 2.362 -6.354 1.00 0.68 C ATOM 808 O GLU A 48 7.135 1.806 -7.445 1.00 0.78 O ATOM 809 CB GLU A 48 9.351 3.121 -5.646 1.00 0.74 C ATOM 810 CG GLU A 48 10.423 3.851 -6.456 1.00 0.92 C ATOM 811 CD GLU A 48 11.754 3.103 -6.401 1.00 1.21 C ATOM 812 OE1 GLU A 48 12.228 2.856 -5.269 1.00 2.55 O ATOM 813 OE2 GLU A 48 12.271 2.776 -7.493 1.00 1.77 O ATOM 0 H GLU A 48 7.780 4.260 -4.096 1.00 0.66 H new ATOM 0 HA GLU A 48 8.032 4.185 -6.958 1.00 0.70 H new ATOM 0 HB2 GLU A 48 9.500 3.313 -4.583 1.00 0.74 H new ATOM 0 HB3 GLU A 48 9.450 2.045 -5.792 1.00 0.74 H new ATOM 0 HG2 GLU A 48 10.098 3.947 -7.492 1.00 0.92 H new ATOM 0 HG3 GLU A 48 10.553 4.861 -6.067 1.00 0.92 H new ATOM 820 N GLN A 49 6.227 1.987 -5.391 1.00 0.60 N ATOM 821 CA GLN A 49 5.293 0.888 -5.540 1.00 0.60 C ATOM 822 C GLN A 49 3.855 1.378 -5.434 1.00 0.54 C ATOM 823 O GLN A 49 2.926 0.572 -5.412 1.00 0.55 O ATOM 824 CB GLN A 49 5.568 -0.149 -4.460 1.00 0.65 C ATOM 825 CG GLN A 49 7.006 -0.671 -4.498 1.00 0.70 C ATOM 826 CD GLN A 49 7.253 -1.610 -5.672 1.00 1.19 C ATOM 827 OE1 GLN A 49 6.467 -1.676 -6.610 1.00 1.75 O ATOM 828 NE2 GLN A 49 8.356 -2.343 -5.633 1.00 1.52 N ATOM 0 H GLN A 49 6.179 2.446 -4.481 1.00 0.60 H new ATOM 0 HA GLN A 49 5.427 0.443 -6.526 1.00 0.60 H new ATOM 0 HB2 GLN A 49 5.370 0.289 -3.482 1.00 0.65 H new ATOM 0 HB3 GLN A 49 4.879 -0.985 -4.580 1.00 0.65 H new ATOM 0 HG2 GLN A 49 7.694 0.172 -4.560 1.00 0.70 H new ATOM 0 HG3 GLN A 49 7.225 -1.193 -3.567 1.00 0.70 H new ATOM 0 HE21 GLN A 49 8.991 -2.266 -4.839 1.00 1.52 H new ATOM 0 HE22 GLN A 49 8.570 -2.984 -6.397 1.00 1.52 H new ATOM 837 N ALA A 50 3.668 2.696 -5.330 1.00 0.52 N ATOM 838 CA ALA A 50 2.352 3.301 -5.283 1.00 0.48 C ATOM 839 C ALA A 50 1.469 2.744 -6.393 1.00 0.53 C ATOM 840 O ALA A 50 1.925 2.544 -7.517 1.00 0.65 O ATOM 841 CB ALA A 50 2.449 4.815 -5.446 1.00 0.60 C ATOM 0 H ALA A 50 4.433 3.368 -5.276 1.00 0.52 H new ATOM 0 HA ALA A 50 1.913 3.067 -4.313 1.00 0.48 H new ATOM 0 HB1 ALA A 50 1.450 5.250 -5.408 1.00 0.60 H new ATOM 0 HB2 ALA A 50 3.056 5.229 -4.641 1.00 0.60 H new ATOM 0 HB3 ALA A 50 2.910 5.049 -6.406 1.00 0.60 H new ATOM 847 N GLY A 51 0.189 2.535 -6.080 1.00 0.48 N ATOM 848 CA GLY A 51 -0.795 1.945 -6.969 1.00 0.57 C ATOM 849 C GLY A 51 -0.239 0.724 -7.694 1.00 0.52 C ATOM 850 O GLY A 51 -0.565 0.493 -8.855 1.00 0.48 O ATOM 0 H GLY A 51 -0.197 2.782 -5.169 1.00 0.48 H new ATOM 0 HA2 GLY A 51 -1.677 1.658 -6.397 1.00 0.57 H new ATOM 0 HA3 GLY A 51 -1.117 2.687 -7.700 1.00 0.57 H new ATOM 854 N GLY A 52 0.623 -0.036 -7.020 1.00 0.58 N ATOM 855 CA GLY A 52 1.360 -1.132 -7.603 1.00 0.59 C ATOM 856 C GLY A 52 1.604 -2.192 -6.542 1.00 0.62 C ATOM 857 O GLY A 52 1.100 -2.099 -5.424 1.00 0.72 O ATOM 0 H GLY A 52 0.826 0.105 -6.030 1.00 0.58 H new ATOM 0 HA2 GLY A 52 0.802 -1.557 -8.437 1.00 0.59 H new ATOM 0 HA3 GLY A 52 2.309 -0.775 -8.003 1.00 0.59 H new ATOM 861 N ASP A 53 2.341 -3.232 -6.906 1.00 0.57 N ATOM 862 CA ASP A 53 2.635 -4.358 -6.060 1.00 0.55 C ATOM 863 C ASP A 53 3.891 -4.059 -5.274 1.00 0.52 C ATOM 864 O ASP A 53 4.989 -4.048 -5.812 1.00 0.56 O ATOM 865 CB ASP A 53 2.819 -5.643 -6.883 1.00 0.57 C ATOM 866 CG ASP A 53 3.001 -5.461 -8.392 1.00 1.99 C ATOM 867 OD1 ASP A 53 1.972 -5.185 -9.046 1.00 2.94 O ATOM 868 OD2 ASP A 53 4.144 -5.561 -8.877 1.00 3.39 O ATOM 0 H ASP A 53 2.761 -3.308 -7.833 1.00 0.57 H new ATOM 0 HA ASP A 53 1.797 -4.520 -5.382 1.00 0.55 H new ATOM 0 HB2 ASP A 53 3.687 -6.176 -6.495 1.00 0.57 H new ATOM 0 HB3 ASP A 53 1.952 -6.283 -6.718 1.00 0.57 H new ATOM 873 N ALA A 54 3.733 -3.855 -3.972 1.00 0.67 N ATOM 874 CA ALA A 54 4.879 -3.644 -3.122 1.00 0.67 C ATOM 875 C ALA A 54 5.144 -4.879 -2.286 1.00 0.69 C ATOM 876 O ALA A 54 6.055 -4.843 -1.486 1.00 0.70 O ATOM 877 CB ALA A 54 4.643 -2.424 -2.238 1.00 0.64 C ATOM 0 H ALA A 54 2.832 -3.833 -3.494 1.00 0.67 H new ATOM 0 HA ALA A 54 5.759 -3.460 -3.738 1.00 0.67 H new ATOM 0 HB1 ALA A 54 5.510 -2.266 -1.597 1.00 0.64 H new ATOM 0 HB2 ALA A 54 4.490 -1.545 -2.864 1.00 0.64 H new ATOM 0 HB3 ALA A 54 3.760 -2.587 -1.621 1.00 0.64 H new ATOM 883 N THR A 55 4.364 -5.955 -2.410 1.00 0.72 N ATOM 884 CA THR A 55 4.500 -7.147 -1.596 1.00 0.75 C ATOM 885 C THR A 55 5.875 -7.756 -1.739 1.00 0.78 C ATOM 886 O THR A 55 6.475 -8.125 -0.734 1.00 0.74 O ATOM 887 CB THR A 55 3.413 -8.117 -2.049 1.00 0.81 C ATOM 888 OG1 THR A 55 2.160 -7.562 -1.741 1.00 1.10 O ATOM 889 CG2 THR A 55 3.484 -9.438 -1.314 1.00 1.08 C ATOM 0 H THR A 55 3.609 -6.015 -3.093 1.00 0.72 H new ATOM 0 HA THR A 55 4.385 -6.907 -0.539 1.00 0.75 H new ATOM 0 HB THR A 55 3.554 -8.285 -3.117 1.00 0.81 H new ATOM 0 HG1 THR A 55 1.584 -7.594 -2.533 1.00 1.10 H new ATOM 0 HG21 THR A 55 2.691 -10.096 -1.670 1.00 1.08 H new ATOM 0 HG22 THR A 55 4.452 -9.905 -1.497 1.00 1.08 H new ATOM 0 HG23 THR A 55 3.360 -9.267 -0.245 1.00 1.08 H new ATOM 897 N GLU A 56 6.385 -7.816 -2.971 1.00 0.88 N ATOM 898 CA GLU A 56 7.736 -8.287 -3.217 1.00 0.90 C ATOM 899 C GLU A 56 8.708 -7.544 -2.313 1.00 0.85 C ATOM 900 O GLU A 56 9.596 -8.157 -1.745 1.00 0.92 O ATOM 901 CB GLU A 56 8.104 -8.109 -4.696 1.00 0.98 C ATOM 902 CG GLU A 56 7.927 -6.663 -5.190 1.00 1.86 C ATOM 903 CD GLU A 56 8.596 -6.454 -6.547 1.00 2.56 C ATOM 904 OE1 GLU A 56 9.839 -6.328 -6.555 1.00 3.42 O ATOM 905 OE2 GLU A 56 7.864 -6.422 -7.556 1.00 3.34 O ATOM 0 H GLU A 56 5.876 -7.542 -3.811 1.00 0.88 H new ATOM 0 HA GLU A 56 7.795 -9.351 -2.988 1.00 0.90 H new ATOM 0 HB2 GLU A 56 9.140 -8.414 -4.846 1.00 0.98 H new ATOM 0 HB3 GLU A 56 7.485 -8.772 -5.301 1.00 0.98 H new ATOM 0 HG2 GLU A 56 6.865 -6.430 -5.266 1.00 1.86 H new ATOM 0 HG3 GLU A 56 8.353 -5.973 -4.462 1.00 1.86 H new ATOM 912 N ASN A 57 8.471 -6.250 -2.092 1.00 0.87 N ATOM 913 CA ASN A 57 9.294 -5.429 -1.240 1.00 0.83 C ATOM 914 C ASN A 57 9.030 -5.816 0.186 1.00 0.81 C ATOM 915 O ASN A 57 9.959 -6.168 0.883 1.00 0.80 O ATOM 916 CB ASN A 57 8.972 -3.941 -1.394 1.00 0.90 C ATOM 917 CG ASN A 57 10.186 -3.180 -1.871 1.00 1.04 C ATOM 918 OD1 ASN A 57 10.169 -2.595 -2.950 1.00 1.70 O ATOM 919 ND2 ASN A 57 11.244 -3.177 -1.068 1.00 2.31 N ATOM 0 H ASN A 57 7.688 -5.748 -2.511 1.00 0.87 H new ATOM 0 HA ASN A 57 10.335 -5.587 -1.521 1.00 0.83 H new ATOM 0 HB2 ASN A 57 8.154 -3.812 -2.103 1.00 0.90 H new ATOM 0 HB3 ASN A 57 8.634 -3.536 -0.440 1.00 0.90 H new ATOM 0 HD21 ASN A 57 12.089 -2.674 -1.339 1.00 2.31 H new ATOM 0 HD22 ASN A 57 11.212 -3.678 -0.180 1.00 2.31 H new ATOM 926 N PHE A 58 7.783 -5.691 0.633 1.00 0.82 N ATOM 927 CA PHE A 58 7.477 -6.005 2.050 1.00 0.75 C ATOM 928 C PHE A 58 8.184 -7.274 2.566 1.00 0.67 C ATOM 929 O PHE A 58 8.749 -7.285 3.661 1.00 0.56 O ATOM 930 CB PHE A 58 5.970 -6.187 2.191 1.00 0.96 C ATOM 931 CG PHE A 58 5.421 -6.041 3.595 1.00 0.83 C ATOM 932 CD1 PHE A 58 5.583 -4.830 4.293 1.00 1.40 C ATOM 933 CD2 PHE A 58 4.695 -7.094 4.182 1.00 2.06 C ATOM 934 CE1 PHE A 58 5.042 -4.676 5.580 1.00 1.65 C ATOM 935 CE2 PHE A 58 4.140 -6.936 5.463 1.00 2.08 C ATOM 936 CZ PHE A 58 4.319 -5.730 6.164 1.00 1.22 C ATOM 0 H PHE A 58 6.988 -5.388 0.071 1.00 0.82 H new ATOM 0 HA PHE A 58 7.845 -5.173 2.651 1.00 0.75 H new ATOM 0 HB2 PHE A 58 5.473 -5.460 1.548 1.00 0.96 H new ATOM 0 HB3 PHE A 58 5.705 -7.176 1.818 1.00 0.96 H new ATOM 0 HD1 PHE A 58 6.126 -4.015 3.837 1.00 1.40 H new ATOM 0 HD2 PHE A 58 4.564 -8.024 3.648 1.00 2.06 H new ATOM 0 HE1 PHE A 58 5.181 -3.751 6.119 1.00 1.65 H new ATOM 0 HE2 PHE A 58 3.576 -7.741 5.910 1.00 2.08 H new ATOM 0 HZ PHE A 58 3.900 -5.614 7.153 1.00 1.22 H new ATOM 946 N GLU A 59 8.161 -8.330 1.756 1.00 0.78 N ATOM 947 CA GLU A 59 8.817 -9.595 2.042 1.00 0.77 C ATOM 948 C GLU A 59 10.329 -9.468 1.927 1.00 0.69 C ATOM 949 O GLU A 59 11.021 -9.803 2.884 1.00 0.78 O ATOM 950 CB GLU A 59 8.296 -10.664 1.075 1.00 0.96 C ATOM 951 CG GLU A 59 7.226 -11.513 1.768 1.00 1.34 C ATOM 952 CD GLU A 59 7.825 -12.494 2.783 1.00 1.57 C ATOM 953 OE1 GLU A 59 8.885 -13.078 2.474 1.00 2.35 O ATOM 954 OE2 GLU A 59 7.197 -12.659 3.852 1.00 2.46 O ATOM 0 H GLU A 59 7.672 -8.325 0.861 1.00 0.78 H new ATOM 0 HA GLU A 59 8.587 -9.886 3.067 1.00 0.77 H new ATOM 0 HB2 GLU A 59 7.879 -10.191 0.186 1.00 0.96 H new ATOM 0 HB3 GLU A 59 9.118 -11.298 0.743 1.00 0.96 H new ATOM 0 HG2 GLU A 59 6.518 -10.857 2.275 1.00 1.34 H new ATOM 0 HG3 GLU A 59 6.665 -12.069 1.017 1.00 1.34 H new ATOM 961 N ASP A 60 10.838 -8.973 0.789 1.00 0.71 N ATOM 962 CA ASP A 60 12.271 -8.808 0.527 1.00 0.71 C ATOM 963 C ASP A 60 12.937 -8.164 1.732 1.00 0.63 C ATOM 964 O ASP A 60 13.964 -8.631 2.219 1.00 0.75 O ATOM 965 CB ASP A 60 12.524 -7.900 -0.693 1.00 0.79 C ATOM 966 CG ASP A 60 13.005 -8.669 -1.925 1.00 1.33 C ATOM 967 OD1 ASP A 60 14.239 -8.847 -2.019 1.00 1.57 O ATOM 968 OD2 ASP A 60 12.166 -9.059 -2.764 1.00 2.78 O ATOM 0 H ASP A 60 10.251 -8.671 0.011 1.00 0.71 H new ATOM 0 HA ASP A 60 12.683 -9.797 0.329 1.00 0.71 H new ATOM 0 HB2 ASP A 60 11.605 -7.369 -0.940 1.00 0.79 H new ATOM 0 HB3 ASP A 60 13.266 -7.147 -0.430 1.00 0.79 H new ATOM 973 N VAL A 61 12.322 -7.076 2.199 1.00 0.56 N ATOM 974 CA VAL A 61 12.775 -6.297 3.318 1.00 0.71 C ATOM 975 C VAL A 61 12.994 -7.220 4.514 1.00 0.56 C ATOM 976 O VAL A 61 14.059 -7.220 5.130 1.00 0.92 O ATOM 977 CB VAL A 61 11.821 -5.144 3.663 1.00 1.06 C ATOM 978 CG1 VAL A 61 12.242 -4.462 4.974 1.00 1.66 C ATOM 979 CG2 VAL A 61 11.828 -4.096 2.544 1.00 2.05 C ATOM 0 H VAL A 61 11.465 -6.712 1.783 1.00 0.56 H new ATOM 0 HA VAL A 61 13.719 -5.825 3.045 1.00 0.71 H new ATOM 0 HB VAL A 61 10.821 -5.563 3.776 1.00 1.06 H new ATOM 0 HG11 VAL A 61 11.552 -3.648 5.199 1.00 1.66 H new ATOM 0 HG12 VAL A 61 12.222 -5.190 5.785 1.00 1.66 H new ATOM 0 HG13 VAL A 61 13.251 -4.064 4.869 1.00 1.66 H new ATOM 0 HG21 VAL A 61 11.148 -3.284 2.801 1.00 2.05 H new ATOM 0 HG22 VAL A 61 12.836 -3.700 2.423 1.00 2.05 H new ATOM 0 HG23 VAL A 61 11.505 -4.558 1.611 1.00 2.05 H new ATOM 989 N GLY A 62 11.952 -7.984 4.847 1.00 0.57 N ATOM 990 CA GLY A 62 11.960 -8.921 5.953 1.00 0.92 C ATOM 991 C GLY A 62 11.270 -8.307 7.169 1.00 1.02 C ATOM 992 O GLY A 62 11.748 -8.481 8.287 1.00 2.01 O ATOM 0 H GLY A 62 11.066 -7.962 4.341 1.00 0.57 H new ATOM 0 HA2 GLY A 62 11.452 -9.841 5.663 1.00 0.92 H new ATOM 0 HA3 GLY A 62 12.986 -9.189 6.205 1.00 0.92 H new ATOM 996 N HIS A 63 10.193 -7.533 6.944 1.00 0.49 N ATOM 997 CA HIS A 63 9.592 -6.640 7.935 1.00 0.49 C ATOM 998 C HIS A 63 9.288 -7.312 9.271 1.00 0.61 C ATOM 999 O HIS A 63 8.902 -8.479 9.331 1.00 1.21 O ATOM 1000 CB HIS A 63 8.283 -6.023 7.407 1.00 0.53 C ATOM 1001 CG HIS A 63 8.434 -4.765 6.596 1.00 0.48 C ATOM 1002 ND1 HIS A 63 8.682 -4.744 5.257 1.00 0.53 N ATOM 1003 CD2 HIS A 63 8.248 -3.470 7.018 1.00 0.42 C ATOM 1004 CE1 HIS A 63 8.666 -3.464 4.856 1.00 0.52 C ATOM 1005 NE2 HIS A 63 8.407 -2.645 5.894 1.00 0.44 N ATOM 0 H HIS A 63 9.710 -7.515 6.046 1.00 0.49 H new ATOM 0 HA HIS A 63 10.346 -5.872 8.106 1.00 0.49 H new ATOM 0 HB2 HIS A 63 7.773 -6.768 6.796 1.00 0.53 H new ATOM 0 HB3 HIS A 63 7.635 -5.809 8.257 1.00 0.53 H new ATOM 0 HD1 HIS A 63 8.850 -5.557 4.664 1.00 0.53 H new ATOM 0 HD2 HIS A 63 8.022 -3.148 8.024 1.00 0.42 H new ATOM 0 HE1 HIS A 63 8.837 -3.135 3.842 1.00 0.52 H new ATOM 1013 N SER A 64 9.381 -6.511 10.337 1.00 0.58 N ATOM 1014 CA SER A 64 8.995 -6.920 11.675 1.00 0.65 C ATOM 1015 C SER A 64 7.472 -7.035 11.796 1.00 0.62 C ATOM 1016 O SER A 64 6.701 -6.575 10.949 1.00 0.57 O ATOM 1017 CB SER A 64 9.529 -5.896 12.680 1.00 0.78 C ATOM 1018 OG SER A 64 9.265 -6.305 14.009 1.00 2.54 O ATOM 0 H SER A 64 9.730 -5.554 10.286 1.00 0.58 H new ATOM 0 HA SER A 64 9.420 -7.902 11.884 1.00 0.65 H new ATOM 0 HB2 SER A 64 10.603 -5.770 12.541 1.00 0.78 H new ATOM 0 HB3 SER A 64 9.068 -4.926 12.496 1.00 0.78 H new ATOM 0 HG SER A 64 9.617 -5.636 14.633 1.00 2.54 H new ATOM 1024 N THR A 65 7.020 -7.614 12.903 1.00 0.76 N ATOM 1025 CA THR A 65 5.615 -7.818 13.173 1.00 0.83 C ATOM 1026 C THR A 65 4.941 -6.518 13.576 1.00 0.83 C ATOM 1027 O THR A 65 3.840 -6.234 13.115 1.00 0.87 O ATOM 1028 CB THR A 65 5.511 -8.867 14.274 1.00 0.98 C ATOM 1029 OG1 THR A 65 6.013 -10.075 13.752 1.00 1.08 O ATOM 1030 CG2 THR A 65 4.073 -9.060 14.739 1.00 1.12 C ATOM 0 H THR A 65 7.633 -7.957 13.643 1.00 0.76 H new ATOM 0 HA THR A 65 5.100 -8.164 12.277 1.00 0.83 H new ATOM 0 HB THR A 65 6.083 -8.541 15.142 1.00 0.98 H new ATOM 0 HG1 THR A 65 5.962 -10.774 14.437 1.00 1.08 H new ATOM 0 HG21 THR A 65 4.043 -9.816 15.524 1.00 1.12 H new ATOM 0 HG22 THR A 65 3.687 -8.118 15.127 1.00 1.12 H new ATOM 0 HG23 THR A 65 3.459 -9.385 13.899 1.00 1.12 H new ATOM 1038 N ASP A 66 5.617 -5.690 14.372 1.00 0.86 N ATOM 1039 CA ASP A 66 5.089 -4.385 14.770 1.00 0.96 C ATOM 1040 C ASP A 66 4.731 -3.589 13.514 1.00 0.87 C ATOM 1041 O ASP A 66 3.796 -2.798 13.490 1.00 0.98 O ATOM 1042 CB ASP A 66 6.144 -3.616 15.594 1.00 1.09 C ATOM 1043 CG ASP A 66 5.642 -3.119 16.951 1.00 1.64 C ATOM 1044 OD1 ASP A 66 4.418 -3.179 17.188 1.00 2.57 O ATOM 1045 OD2 ASP A 66 6.513 -2.694 17.741 1.00 2.59 O ATOM 0 H ASP A 66 6.538 -5.902 14.756 1.00 0.86 H new ATOM 0 HA ASP A 66 4.199 -4.524 15.384 1.00 0.96 H new ATOM 0 HB2 ASP A 66 7.006 -4.263 15.753 1.00 1.09 H new ATOM 0 HB3 ASP A 66 6.490 -2.762 15.012 1.00 1.09 H new ATOM 1050 N ALA A 67 5.449 -3.853 12.421 1.00 0.70 N ATOM 1051 CA ALA A 67 5.207 -3.221 11.146 1.00 0.65 C ATOM 1052 C ALA A 67 3.919 -3.761 10.529 1.00 0.70 C ATOM 1053 O ALA A 67 3.049 -3.001 10.106 1.00 0.86 O ATOM 1054 CB ALA A 67 6.410 -3.484 10.236 1.00 0.58 C ATOM 0 H ALA A 67 6.220 -4.520 12.408 1.00 0.70 H new ATOM 0 HA ALA A 67 5.084 -2.146 11.275 1.00 0.65 H new ATOM 0 HB1 ALA A 67 6.243 -3.013 9.267 1.00 0.58 H new ATOM 0 HB2 ALA A 67 7.309 -3.069 10.692 1.00 0.58 H new ATOM 0 HB3 ALA A 67 6.535 -4.558 10.100 1.00 0.58 H new ATOM 1060 N ARG A 68 3.754 -5.085 10.488 1.00 0.62 N ATOM 1061 CA ARG A 68 2.529 -5.666 9.983 1.00 0.74 C ATOM 1062 C ARG A 68 1.316 -5.083 10.746 1.00 0.89 C ATOM 1063 O ARG A 68 0.212 -5.024 10.211 1.00 1.08 O ATOM 1064 CB ARG A 68 2.562 -7.179 10.220 1.00 0.85 C ATOM 1065 CG ARG A 68 1.226 -7.851 9.873 1.00 2.30 C ATOM 1066 CD ARG A 68 0.401 -8.125 11.141 1.00 4.42 C ATOM 1067 NE ARG A 68 -0.822 -8.871 10.816 1.00 5.29 N ATOM 1068 CZ ARG A 68 -1.950 -8.330 10.336 1.00 6.74 C ATOM 1069 NH1 ARG A 68 -2.043 -7.012 10.144 1.00 7.84 N ATOM 1070 NH2 ARG A 68 -2.983 -9.121 10.038 1.00 7.48 N ATOM 0 H ARG A 68 4.452 -5.761 10.798 1.00 0.62 H new ATOM 0 HA ARG A 68 2.439 -5.443 8.920 1.00 0.74 H new ATOM 0 HB2 ARG A 68 3.356 -7.622 9.619 1.00 0.85 H new ATOM 0 HB3 ARG A 68 2.805 -7.376 11.264 1.00 0.85 H new ATOM 0 HG2 ARG A 68 0.658 -7.212 9.197 1.00 2.30 H new ATOM 0 HG3 ARG A 68 1.412 -8.787 9.346 1.00 2.30 H new ATOM 0 HD2 ARG A 68 0.999 -8.692 11.854 1.00 4.42 H new ATOM 0 HD3 ARG A 68 0.140 -7.182 11.622 1.00 4.42 H new ATOM 0 HE ARG A 68 -0.812 -9.880 10.968 1.00 5.29 H new ATOM 0 HH11 ARG A 68 -1.251 -6.408 10.363 1.00 7.84 H new ATOM 0 HH12 ARG A 68 -2.906 -6.610 9.778 1.00 7.84 H new ATOM 0 HH21 ARG A 68 -2.910 -10.129 10.176 1.00 7.48 H new ATOM 0 HH22 ARG A 68 -3.845 -8.717 9.672 1.00 7.48 H new ATOM 1084 N GLU A 69 1.467 -4.742 12.031 1.00 0.84 N ATOM 1085 CA GLU A 69 0.369 -4.196 12.833 1.00 0.99 C ATOM 1086 C GLU A 69 -0.089 -2.851 12.312 1.00 0.88 C ATOM 1087 O GLU A 69 -1.283 -2.653 12.119 1.00 0.90 O ATOM 1088 CB GLU A 69 0.758 -4.004 14.300 1.00 1.21 C ATOM 1089 CG GLU A 69 0.448 -5.246 15.134 1.00 1.45 C ATOM 1090 CD GLU A 69 -0.399 -4.895 16.359 1.00 1.78 C ATOM 1091 OE1 GLU A 69 -1.525 -4.388 16.140 1.00 2.32 O ATOM 1092 OE2 GLU A 69 0.060 -5.179 17.485 1.00 2.43 O ATOM 0 H GLU A 69 2.346 -4.836 12.540 1.00 0.84 H new ATOM 0 HA GLU A 69 -0.433 -4.930 12.756 1.00 0.99 H new ATOM 0 HB2 GLU A 69 1.822 -3.776 14.368 1.00 1.21 H new ATOM 0 HB3 GLU A 69 0.222 -3.148 14.709 1.00 1.21 H new ATOM 0 HG2 GLU A 69 -0.080 -5.976 14.521 1.00 1.45 H new ATOM 0 HG3 GLU A 69 1.379 -5.713 15.455 1.00 1.45 H new ATOM 1099 N LEU A 70 0.827 -1.912 12.076 1.00 0.82 N ATOM 1100 CA LEU A 70 0.462 -0.658 11.475 1.00 0.81 C ATOM 1101 C LEU A 70 -0.235 -0.916 10.143 1.00 0.67 C ATOM 1102 O LEU A 70 -1.223 -0.254 9.842 1.00 0.69 O ATOM 1103 CB LEU A 70 1.743 0.125 11.271 1.00 0.88 C ATOM 1104 CG LEU A 70 2.338 0.736 12.546 1.00 0.89 C ATOM 1105 CD1 LEU A 70 3.840 0.448 12.605 1.00 2.27 C ATOM 1106 CD2 LEU A 70 2.104 2.241 12.557 1.00 1.35 C ATOM 0 H LEU A 70 1.819 -2.008 12.295 1.00 0.82 H new ATOM 0 HA LEU A 70 -0.226 -0.096 12.107 1.00 0.81 H new ATOM 0 HB2 LEU A 70 2.486 -0.533 10.820 1.00 0.88 H new ATOM 0 HB3 LEU A 70 1.552 0.926 10.557 1.00 0.88 H new ATOM 0 HG LEU A 70 1.852 0.292 13.415 1.00 0.89 H new ATOM 0 HD11 LEU A 70 4.259 0.884 13.512 1.00 2.27 H new ATOM 0 HD12 LEU A 70 4.004 -0.630 12.611 1.00 2.27 H new ATOM 0 HD13 LEU A 70 4.329 0.884 11.734 1.00 2.27 H new ATOM 0 HD21 LEU A 70 2.529 2.669 13.465 1.00 1.35 H new ATOM 0 HD22 LEU A 70 2.582 2.690 11.686 1.00 1.35 H new ATOM 0 HD23 LEU A 70 1.033 2.443 12.527 1.00 1.35 H new ATOM 1118 N SER A 71 0.182 -1.948 9.392 1.00 0.63 N ATOM 1119 CA SER A 71 -0.525 -2.288 8.160 1.00 0.66 C ATOM 1120 C SER A 71 -2.041 -2.423 8.348 1.00 0.62 C ATOM 1121 O SER A 71 -2.853 -2.152 7.463 1.00 0.67 O ATOM 1122 CB SER A 71 0.091 -3.518 7.490 1.00 0.73 C ATOM 1123 OG SER A 71 -0.685 -4.690 7.618 1.00 1.86 O ATOM 0 H SER A 71 0.981 -2.542 9.612 1.00 0.63 H new ATOM 0 HA SER A 71 -0.394 -1.444 7.483 1.00 0.66 H new ATOM 0 HB2 SER A 71 0.239 -3.306 6.431 1.00 0.73 H new ATOM 0 HB3 SER A 71 1.076 -3.698 7.920 1.00 0.73 H new ATOM 0 HG SER A 71 -0.560 -5.069 8.513 1.00 1.86 H new ATOM 1129 N LYS A 72 -2.449 -2.804 9.546 1.00 0.71 N ATOM 1130 CA LYS A 72 -3.839 -2.955 9.899 1.00 0.80 C ATOM 1131 C LYS A 72 -4.571 -1.620 9.820 1.00 0.68 C ATOM 1132 O LYS A 72 -5.612 -1.540 9.180 1.00 0.80 O ATOM 1133 CB LYS A 72 -3.911 -3.543 11.303 1.00 1.06 C ATOM 1134 CG LYS A 72 -5.263 -4.208 11.512 1.00 1.34 C ATOM 1135 CD LYS A 72 -5.447 -4.516 12.998 1.00 2.80 C ATOM 1136 CE LYS A 72 -6.116 -5.879 13.165 1.00 3.13 C ATOM 1137 NZ LYS A 72 -6.205 -6.252 14.592 1.00 4.55 N ATOM 0 H LYS A 72 -1.808 -3.019 10.310 1.00 0.71 H new ATOM 0 HA LYS A 72 -4.331 -3.625 9.194 1.00 0.80 H new ATOM 0 HB2 LYS A 72 -3.112 -4.270 11.444 1.00 1.06 H new ATOM 0 HB3 LYS A 72 -3.763 -2.758 12.044 1.00 1.06 H new ATOM 0 HG2 LYS A 72 -6.062 -3.554 11.162 1.00 1.34 H new ATOM 0 HG3 LYS A 72 -5.324 -5.126 10.928 1.00 1.34 H new ATOM 0 HD2 LYS A 72 -4.481 -4.511 13.502 1.00 2.80 H new ATOM 0 HD3 LYS A 72 -6.055 -3.742 13.467 1.00 2.80 H new ATOM 0 HE2 LYS A 72 -7.115 -5.854 12.729 1.00 3.13 H new ATOM 0 HE3 LYS A 72 -5.549 -6.636 12.622 1.00 3.13 H new ATOM 0 HZ1 LYS A 72 -6.663 -7.182 14.680 1.00 4.55 H new ATOM 0 HZ2 LYS A 72 -5.249 -6.297 14.999 1.00 4.55 H new ATOM 0 HZ3 LYS A 72 -6.766 -5.540 15.103 1.00 4.55 H new ATOM 1151 N THR A 73 -4.032 -0.568 10.445 1.00 0.72 N ATOM 1152 CA THR A 73 -4.630 0.765 10.377 1.00 0.62 C ATOM 1153 C THR A 73 -4.372 1.417 9.013 1.00 0.55 C ATOM 1154 O THR A 73 -4.779 2.550 8.776 1.00 0.60 O ATOM 1155 CB THR A 73 -4.177 1.615 11.583 1.00 0.71 C ATOM 1156 OG1 THR A 73 -5.057 2.689 11.830 1.00 1.40 O ATOM 1157 CG2 THR A 73 -2.786 2.217 11.439 1.00 1.17 C ATOM 0 H THR A 73 -3.181 -0.617 11.004 1.00 0.72 H new ATOM 0 HA THR A 73 -5.714 0.685 10.454 1.00 0.62 H new ATOM 0 HB THR A 73 -4.172 0.902 12.407 1.00 0.71 H new ATOM 0 HG1 THR A 73 -5.357 3.069 10.978 1.00 1.40 H new ATOM 0 HG21 THR A 73 -2.547 2.798 12.330 1.00 1.17 H new ATOM 0 HG22 THR A 73 -2.054 1.418 11.320 1.00 1.17 H new ATOM 0 HG23 THR A 73 -2.759 2.866 10.564 1.00 1.17 H new ATOM 1165 N PHE A 74 -3.671 0.730 8.108 1.00 0.59 N ATOM 1166 CA PHE A 74 -3.299 1.287 6.816 1.00 0.63 C ATOM 1167 C PHE A 74 -4.211 0.764 5.734 1.00 0.60 C ATOM 1168 O PHE A 74 -4.417 1.436 4.732 1.00 0.65 O ATOM 1169 CB PHE A 74 -1.885 0.846 6.478 1.00 0.71 C ATOM 1170 CG PHE A 74 -0.798 1.475 7.280 1.00 0.74 C ATOM 1171 CD1 PHE A 74 -1.075 2.283 8.389 1.00 1.62 C ATOM 1172 CD2 PHE A 74 0.518 1.235 6.890 1.00 1.93 C ATOM 1173 CE1 PHE A 74 -0.034 2.789 9.164 1.00 1.59 C ATOM 1174 CE2 PHE A 74 1.560 1.832 7.590 1.00 2.05 C ATOM 1175 CZ PHE A 74 1.276 2.551 8.755 1.00 0.94 C ATOM 0 H PHE A 74 -3.348 -0.226 8.255 1.00 0.59 H new ATOM 0 HA PHE A 74 -3.374 2.373 6.871 1.00 0.63 H new ATOM 0 HB2 PHE A 74 -1.823 -0.235 6.602 1.00 0.71 H new ATOM 0 HB3 PHE A 74 -1.701 1.057 5.424 1.00 0.71 H new ATOM 0 HD1 PHE A 74 -2.098 2.515 8.644 1.00 1.62 H new ATOM 0 HD2 PHE A 74 0.727 0.590 6.050 1.00 1.93 H new ATOM 0 HE1 PHE A 74 -0.238 3.353 10.062 1.00 1.59 H new ATOM 0 HE2 PHE A 74 2.577 1.742 7.238 1.00 2.05 H new ATOM 0 HZ PHE A 74 2.092 2.931 9.352 1.00 0.94 H new ATOM 1185 N ILE A 75 -4.722 -0.452 5.900 1.00 0.60 N ATOM 1186 CA ILE A 75 -5.691 -0.993 4.982 1.00 0.60 C ATOM 1187 C ILE A 75 -6.889 -0.051 4.945 1.00 0.70 C ATOM 1188 O ILE A 75 -7.406 0.376 5.975 1.00 0.89 O ATOM 1189 CB ILE A 75 -6.022 -2.439 5.388 1.00 0.62 C ATOM 1190 CG1 ILE A 75 -5.654 -3.377 4.239 1.00 0.75 C ATOM 1191 CG2 ILE A 75 -7.492 -2.644 5.774 1.00 0.81 C ATOM 1192 CD1 ILE A 75 -5.390 -4.775 4.793 1.00 1.00 C ATOM 0 H ILE A 75 -4.473 -1.076 6.668 1.00 0.60 H new ATOM 0 HA ILE A 75 -5.310 -1.055 3.963 1.00 0.60 H new ATOM 0 HB ILE A 75 -5.436 -2.664 6.279 1.00 0.62 H new ATOM 0 HG12 ILE A 75 -6.462 -3.410 3.508 1.00 0.75 H new ATOM 0 HG13 ILE A 75 -4.770 -3.006 3.720 1.00 0.75 H new ATOM 0 HG21 ILE A 75 -7.654 -3.686 6.049 1.00 0.81 H new ATOM 0 HG22 ILE A 75 -7.739 -2.003 6.620 1.00 0.81 H new ATOM 0 HG23 ILE A 75 -8.129 -2.389 4.927 1.00 0.81 H new ATOM 0 HD11 ILE A 75 -5.127 -5.447 3.976 1.00 1.00 H new ATOM 0 HD12 ILE A 75 -4.568 -4.734 5.508 1.00 1.00 H new ATOM 0 HD13 ILE A 75 -6.286 -5.144 5.292 1.00 1.00 H new ATOM 1204 N ILE A 76 -7.341 0.244 3.735 1.00 0.65 N ATOM 1205 CA ILE A 76 -8.516 1.058 3.479 1.00 0.73 C ATOM 1206 C ILE A 76 -9.531 0.265 2.657 1.00 0.79 C ATOM 1207 O ILE A 76 -10.592 0.785 2.315 1.00 0.89 O ATOM 1208 CB ILE A 76 -8.102 2.385 2.820 1.00 0.71 C ATOM 1209 CG1 ILE A 76 -7.357 2.172 1.492 1.00 0.66 C ATOM 1210 CG2 ILE A 76 -7.224 3.203 3.759 1.00 0.69 C ATOM 1211 CD1 ILE A 76 -8.368 2.099 0.367 1.00 0.89 C ATOM 0 H ILE A 76 -6.887 -0.086 2.883 1.00 0.65 H new ATOM 0 HA ILE A 76 -9.008 1.316 4.417 1.00 0.73 H new ATOM 0 HB ILE A 76 -9.024 2.926 2.609 1.00 0.71 H new ATOM 0 HG12 ILE A 76 -6.657 2.989 1.317 1.00 0.66 H new ATOM 0 HG13 ILE A 76 -6.771 1.254 1.532 1.00 0.66 H new ATOM 0 HG21 ILE A 76 -6.943 4.137 3.273 1.00 0.69 H new ATOM 0 HG22 ILE A 76 -7.775 3.422 4.674 1.00 0.69 H new ATOM 0 HG23 ILE A 76 -6.325 2.636 4.003 1.00 0.69 H new ATOM 0 HD11 ILE A 76 -7.849 1.948 -0.579 1.00 0.89 H new ATOM 0 HD12 ILE A 76 -9.050 1.267 0.544 1.00 0.89 H new ATOM 0 HD13 ILE A 76 -8.934 3.029 0.326 1.00 0.89 H new ATOM 1223 N GLY A 77 -9.220 -0.991 2.320 1.00 0.77 N ATOM 1224 CA GLY A 77 -10.085 -1.827 1.516 1.00 0.84 C ATOM 1225 C GLY A 77 -9.240 -2.843 0.776 1.00 0.59 C ATOM 1226 O GLY A 77 -8.173 -3.209 1.261 1.00 0.53 O ATOM 0 H GLY A 77 -8.354 -1.449 2.604 1.00 0.77 H new ATOM 0 HA2 GLY A 77 -10.814 -2.333 2.149 1.00 0.84 H new ATOM 0 HA3 GLY A 77 -10.646 -1.217 0.808 1.00 0.84 H new ATOM 1230 N GLU A 78 -9.710 -3.302 -0.383 1.00 0.67 N ATOM 1231 CA GLU A 78 -9.048 -4.275 -1.233 1.00 0.74 C ATOM 1232 C GLU A 78 -9.351 -3.978 -2.692 1.00 0.92 C ATOM 1233 O GLU A 78 -10.382 -3.414 -3.001 1.00 0.93 O ATOM 1234 CB GLU A 78 -9.553 -5.682 -0.917 1.00 0.74 C ATOM 1235 CG GLU A 78 -9.325 -6.014 0.561 1.00 1.85 C ATOM 1236 CD GLU A 78 -9.349 -7.512 0.877 1.00 1.95 C ATOM 1237 OE1 GLU A 78 -9.250 -8.328 -0.063 1.00 2.22 O ATOM 1238 OE2 GLU A 78 -9.417 -7.833 2.086 1.00 2.92 O ATOM 0 H GLU A 78 -10.602 -2.989 -0.767 1.00 0.67 H new ATOM 0 HA GLU A 78 -7.975 -4.215 -1.050 1.00 0.74 H new ATOM 0 HB2 GLU A 78 -10.615 -5.755 -1.153 1.00 0.74 H new ATOM 0 HB3 GLU A 78 -9.036 -6.409 -1.543 1.00 0.74 H new ATOM 0 HG2 GLU A 78 -8.364 -5.604 0.870 1.00 1.85 H new ATOM 0 HG3 GLU A 78 -10.090 -5.516 1.156 1.00 1.85 H new ATOM 1245 N LEU A 79 -8.491 -4.376 -3.619 1.00 1.18 N ATOM 1246 CA LEU A 79 -8.745 -4.135 -5.026 1.00 1.47 C ATOM 1247 C LEU A 79 -9.393 -5.371 -5.629 1.00 1.01 C ATOM 1248 O LEU A 79 -9.200 -6.480 -5.135 1.00 1.30 O ATOM 1249 CB LEU A 79 -7.463 -3.724 -5.750 1.00 2.54 C ATOM 1250 CG LEU A 79 -6.500 -4.863 -6.076 1.00 1.01 C ATOM 1251 CD1 LEU A 79 -5.314 -4.250 -6.803 1.00 1.69 C ATOM 1252 CD2 LEU A 79 -6.023 -5.610 -4.826 1.00 1.79 C ATOM 0 H LEU A 79 -7.618 -4.864 -3.421 1.00 1.18 H new ATOM 0 HA LEU A 79 -9.436 -3.300 -5.144 1.00 1.47 H new ATOM 0 HB2 LEU A 79 -7.735 -3.224 -6.680 1.00 2.54 H new ATOM 0 HB3 LEU A 79 -6.938 -2.992 -5.136 1.00 2.54 H new ATOM 0 HG LEU A 79 -7.014 -5.602 -6.691 1.00 1.01 H new ATOM 0 HD11 LEU A 79 -4.598 -5.032 -7.056 1.00 1.69 H new ATOM 0 HD12 LEU A 79 -5.658 -3.764 -7.716 1.00 1.69 H new ATOM 0 HD13 LEU A 79 -4.834 -3.513 -6.159 1.00 1.69 H new ATOM 0 HD21 LEU A 79 -5.341 -6.409 -5.118 1.00 1.79 H new ATOM 0 HD22 LEU A 79 -5.507 -4.916 -4.162 1.00 1.79 H new ATOM 0 HD23 LEU A 79 -6.881 -6.037 -4.308 1.00 1.79 H new ATOM 1264 N HIS A 80 -10.153 -5.184 -6.704 1.00 0.76 N ATOM 1265 CA HIS A 80 -10.830 -6.265 -7.386 1.00 0.96 C ATOM 1266 C HIS A 80 -9.819 -7.348 -7.757 1.00 1.85 C ATOM 1267 O HIS A 80 -8.676 -7.053 -8.108 1.00 2.28 O ATOM 1268 CB HIS A 80 -11.535 -5.759 -8.653 1.00 0.83 C ATOM 1269 CG HIS A 80 -12.857 -5.076 -8.416 1.00 0.82 C ATOM 1270 ND1 HIS A 80 -13.971 -5.173 -9.224 1.00 1.34 N ATOM 1271 CD2 HIS A 80 -13.188 -4.277 -7.359 1.00 0.91 C ATOM 1272 CE1 HIS A 80 -14.948 -4.442 -8.660 1.00 1.36 C ATOM 1273 NE2 HIS A 80 -14.518 -3.889 -7.522 1.00 1.08 N ATOM 0 H HIS A 80 -10.313 -4.268 -7.124 1.00 0.76 H new ATOM 0 HA HIS A 80 -11.584 -6.678 -6.716 1.00 0.96 H new ATOM 0 HB2 HIS A 80 -10.871 -5.064 -9.167 1.00 0.83 H new ATOM 0 HB3 HIS A 80 -11.694 -6.603 -9.324 1.00 0.83 H new ATOM 0 HD2 HIS A 80 -12.537 -3.996 -6.544 1.00 0.91 H new ATOM 0 HE1 HIS A 80 -15.940 -4.319 -9.069 1.00 1.36 H new ATOM 0 HE2 HIS A 80 -15.059 -3.296 -6.893 1.00 1.08 H new ATOM 1281 N PRO A 81 -10.261 -8.609 -7.769 1.00 2.47 N ATOM 1282 CA PRO A 81 -9.398 -9.720 -8.102 1.00 3.38 C ATOM 1283 C PRO A 81 -9.085 -9.769 -9.597 1.00 3.58 C ATOM 1284 O PRO A 81 -8.279 -10.590 -10.024 1.00 4.40 O ATOM 1285 CB PRO A 81 -10.150 -10.973 -7.662 1.00 4.06 C ATOM 1286 CG PRO A 81 -11.622 -10.557 -7.588 1.00 3.73 C ATOM 1287 CD PRO A 81 -11.633 -9.031 -7.568 1.00 2.71 C ATOM 0 HA PRO A 81 -8.434 -9.628 -7.601 1.00 3.38 H new ATOM 0 HB2 PRO A 81 -10.007 -11.787 -8.372 1.00 4.06 H new ATOM 0 HB3 PRO A 81 -9.792 -11.327 -6.695 1.00 4.06 H new ATOM 0 HG2 PRO A 81 -12.178 -10.939 -8.444 1.00 3.73 H new ATOM 0 HG3 PRO A 81 -12.096 -10.961 -6.694 1.00 3.73 H new ATOM 0 HD2 PRO A 81 -12.279 -8.637 -8.352 1.00 2.71 H new ATOM 0 HD3 PRO A 81 -12.019 -8.658 -6.619 1.00 2.71 H new ATOM 1295 N ASP A 82 -9.712 -8.907 -10.400 1.00 3.10 N ATOM 1296 CA ASP A 82 -9.446 -8.811 -11.829 1.00 3.37 C ATOM 1297 C ASP A 82 -7.939 -8.684 -12.062 1.00 3.40 C ATOM 1298 O ASP A 82 -7.349 -9.366 -12.897 1.00 3.65 O ATOM 1299 CB ASP A 82 -10.181 -7.585 -12.392 1.00 3.53 C ATOM 1300 CG ASP A 82 -10.806 -7.846 -13.760 1.00 4.18 C ATOM 1301 OD1 ASP A 82 -10.333 -8.770 -14.457 1.00 4.89 O ATOM 1302 OD2 ASP A 82 -11.769 -7.116 -14.076 1.00 4.58 O ATOM 0 H ASP A 82 -10.423 -8.253 -10.071 1.00 3.10 H new ATOM 0 HA ASP A 82 -9.802 -9.707 -12.337 1.00 3.37 H new ATOM 0 HB2 ASP A 82 -10.961 -7.282 -11.693 1.00 3.53 H new ATOM 0 HB3 ASP A 82 -9.482 -6.752 -12.470 1.00 3.53 H new ATOM 1307 N ASP A 83 -7.281 -7.881 -11.222 1.00 3.23 N ATOM 1308 CA ASP A 83 -5.838 -7.672 -11.282 1.00 3.35 C ATOM 1309 C ASP A 83 -5.130 -8.614 -10.316 1.00 3.30 C ATOM 1310 O ASP A 83 -4.250 -8.222 -9.552 1.00 3.48 O ATOM 1311 CB ASP A 83 -5.524 -6.228 -10.939 1.00 3.47 C ATOM 1312 CG ASP A 83 -4.204 -5.744 -11.527 1.00 4.92 C ATOM 1313 OD1 ASP A 83 -4.044 -5.908 -12.758 1.00 5.53 O ATOM 1314 OD2 ASP A 83 -3.404 -5.163 -10.763 1.00 6.00 O ATOM 0 H ASP A 83 -7.740 -7.356 -10.478 1.00 3.23 H new ATOM 0 HA ASP A 83 -5.483 -7.885 -12.290 1.00 3.35 H new ATOM 0 HB2 ASP A 83 -6.331 -5.591 -11.302 1.00 3.47 H new ATOM 0 HB3 ASP A 83 -5.494 -6.117 -9.855 1.00 3.47 H new ATOM 1319 N ARG A 84 -5.546 -9.875 -10.296 1.00 3.45 N ATOM 1320 CA ARG A 84 -4.927 -10.869 -9.429 1.00 3.59 C ATOM 1321 C ARG A 84 -4.300 -11.963 -10.267 1.00 4.07 C ATOM 1322 O ARG A 84 -3.206 -12.421 -9.957 1.00 4.61 O ATOM 1323 CB ARG A 84 -5.973 -11.453 -8.481 1.00 3.58 C ATOM 1324 CG ARG A 84 -5.339 -12.258 -7.343 1.00 3.88 C ATOM 1325 CD ARG A 84 -5.181 -11.403 -6.081 1.00 4.81 C ATOM 1326 NE ARG A 84 -3.931 -10.631 -6.100 1.00 6.50 N ATOM 1327 CZ ARG A 84 -2.729 -11.131 -5.780 1.00 7.79 C ATOM 1328 NH1 ARG A 84 -2.613 -12.408 -5.410 1.00 7.82 N ATOM 1329 NH2 ARG A 84 -1.645 -10.356 -5.827 1.00 9.46 N ATOM 0 H ARG A 84 -6.309 -10.233 -10.870 1.00 3.45 H new ATOM 0 HA ARG A 84 -4.146 -10.394 -8.836 1.00 3.59 H new ATOM 0 HB2 ARG A 84 -6.572 -10.645 -8.062 1.00 3.58 H new ATOM 0 HB3 ARG A 84 -6.652 -12.095 -9.043 1.00 3.58 H new ATOM 0 HG2 ARG A 84 -5.957 -13.128 -7.121 1.00 3.88 H new ATOM 0 HG3 ARG A 84 -4.364 -12.631 -7.657 1.00 3.88 H new ATOM 0 HD2 ARG A 84 -6.028 -10.722 -5.994 1.00 4.81 H new ATOM 0 HD3 ARG A 84 -5.198 -12.046 -5.201 1.00 4.81 H new ATOM 0 HE ARG A 84 -3.981 -9.650 -6.375 1.00 6.50 H new ATOM 0 HH11 ARG A 84 -3.439 -13.005 -5.370 1.00 7.82 H new ATOM 0 HH12 ARG A 84 -1.698 -12.787 -5.167 1.00 7.82 H new ATOM 0 HH21 ARG A 84 -1.728 -9.379 -6.107 1.00 9.46 H new ATOM 0 HH22 ARG A 84 -0.732 -10.740 -5.583 1.00 9.46 H new ATOM 1343 N SER A 85 -4.988 -12.376 -11.332 1.00 4.05 N ATOM 1344 CA SER A 85 -4.528 -13.454 -12.193 1.00 4.61 C ATOM 1345 C SER A 85 -4.556 -13.000 -13.645 1.00 5.49 C ATOM 1346 O SER A 85 -5.180 -13.618 -14.502 1.00 5.79 O ATOM 1347 CB SER A 85 -5.336 -14.731 -11.938 1.00 4.37 C ATOM 1348 OG SER A 85 -6.726 -14.564 -12.143 1.00 4.36 O ATOM 0 H SER A 85 -5.879 -11.970 -11.618 1.00 4.05 H new ATOM 0 HA SER A 85 -3.493 -13.702 -11.958 1.00 4.61 H new ATOM 0 HB2 SER A 85 -4.971 -15.521 -12.595 1.00 4.37 H new ATOM 0 HB3 SER A 85 -5.164 -15.063 -10.914 1.00 4.37 H new ATOM 0 HG SER A 85 -6.885 -14.227 -13.049 1.00 4.36 H new ATOM 1354 N LYS A 86 -3.889 -11.882 -13.919 1.00 6.20 N ATOM 1355 CA LYS A 86 -3.848 -11.332 -15.266 1.00 7.36 C ATOM 1356 C LYS A 86 -2.506 -10.688 -15.550 1.00 8.32 C ATOM 1357 O LYS A 86 -1.967 -10.877 -16.636 1.00 9.35 O ATOM 1358 CB LYS A 86 -4.997 -10.326 -15.438 1.00 7.74 C ATOM 1359 CG LYS A 86 -6.118 -10.907 -16.316 1.00 7.88 C ATOM 1360 CD LYS A 86 -6.108 -10.312 -17.732 1.00 9.45 C ATOM 1361 CE LYS A 86 -5.953 -11.390 -18.810 1.00 10.24 C ATOM 1362 NZ LYS A 86 -7.186 -11.536 -19.612 1.00 10.53 N ATOM 0 H LYS A 86 -3.371 -11.342 -13.226 1.00 6.20 H new ATOM 0 HA LYS A 86 -3.974 -12.140 -15.987 1.00 7.36 H new ATOM 0 HB2 LYS A 86 -5.399 -10.058 -14.461 1.00 7.74 H new ATOM 0 HB3 LYS A 86 -4.617 -9.409 -15.889 1.00 7.74 H new ATOM 0 HG2 LYS A 86 -6.006 -11.990 -16.377 1.00 7.88 H new ATOM 0 HG3 LYS A 86 -7.083 -10.712 -15.848 1.00 7.88 H new ATOM 0 HD2 LYS A 86 -7.034 -9.762 -17.900 1.00 9.45 H new ATOM 0 HD3 LYS A 86 -5.292 -9.595 -17.817 1.00 9.45 H new ATOM 0 HE2 LYS A 86 -5.120 -11.134 -19.465 1.00 10.24 H new ATOM 0 HE3 LYS A 86 -5.708 -12.343 -18.341 1.00 10.24 H new ATOM 0 HZ1 LYS A 86 -7.047 -12.273 -20.332 1.00 10.53 H new ATOM 0 HZ2 LYS A 86 -7.975 -11.804 -18.990 1.00 10.53 H new ATOM 0 HZ3 LYS A 86 -7.405 -10.633 -20.079 1.00 10.53 H new ATOM 1376 N LEU A 87 -1.976 -9.938 -14.580 1.00 8.21 N ATOM 1377 CA LEU A 87 -0.687 -9.281 -14.708 1.00 9.27 C ATOM 1378 C LEU A 87 0.353 -10.271 -15.209 1.00 10.29 C ATOM 1379 O LEU A 87 0.492 -11.360 -14.657 1.00 10.20 O ATOM 1380 CB LEU A 87 -0.215 -8.697 -13.373 1.00 8.88 C ATOM 1381 CG LEU A 87 -1.215 -7.694 -12.786 1.00 8.11 C ATOM 1382 CD1 LEU A 87 -2.213 -8.411 -11.869 1.00 6.59 C ATOM 1383 CD2 LEU A 87 -0.464 -6.599 -12.030 1.00 8.71 C ATOM 0 H LEU A 87 -2.436 -9.773 -13.684 1.00 8.21 H new ATOM 0 HA LEU A 87 -0.805 -8.465 -15.421 1.00 9.27 H new ATOM 0 HB2 LEU A 87 -0.057 -9.507 -12.661 1.00 8.88 H new ATOM 0 HB3 LEU A 87 0.747 -8.205 -13.515 1.00 8.88 H new ATOM 0 HG LEU A 87 -1.778 -7.231 -13.597 1.00 8.11 H new ATOM 0 HD11 LEU A 87 -2.917 -7.686 -11.460 1.00 6.59 H new ATOM 0 HD12 LEU A 87 -2.758 -9.162 -12.441 1.00 6.59 H new ATOM 0 HD13 LEU A 87 -1.675 -8.895 -11.054 1.00 6.59 H new ATOM 0 HD21 LEU A 87 -1.178 -5.888 -11.614 1.00 8.71 H new ATOM 0 HD22 LEU A 87 0.115 -7.046 -11.222 1.00 8.71 H new ATOM 0 HD23 LEU A 87 0.208 -6.080 -12.714 1.00 8.71 H new ATOM 1395 N SER A 88 1.080 -9.889 -16.255 1.00 11.53 N ATOM 1396 CA SER A 88 2.073 -10.748 -16.864 1.00 12.62 C ATOM 1397 C SER A 88 2.746 -9.967 -17.978 1.00 14.08 C ATOM 1398 O SER A 88 2.280 -9.979 -19.111 1.00 14.31 O ATOM 1399 CB SER A 88 1.426 -12.038 -17.396 1.00 12.27 C ATOM 1400 OG SER A 88 2.337 -13.102 -17.216 1.00 12.95 O ATOM 0 H SER A 88 0.992 -8.975 -16.699 1.00 11.53 H new ATOM 0 HA SER A 88 2.816 -11.050 -16.126 1.00 12.62 H new ATOM 0 HB2 SER A 88 0.496 -12.242 -16.866 1.00 12.27 H new ATOM 0 HB3 SER A 88 1.174 -11.929 -18.451 1.00 12.27 H new ATOM 0 HG SER A 88 1.939 -13.933 -17.549 1.00 12.95 H new ATOM 1406 N LYS A 89 3.817 -9.241 -17.645 1.00 15.36 N ATOM 1407 CA LYS A 89 4.521 -8.397 -18.602 1.00 16.98 C ATOM 1408 C LYS A 89 3.576 -7.362 -19.225 1.00 17.07 C ATOM 1409 O LYS A 89 3.293 -7.399 -20.417 1.00 17.12 O ATOM 1410 CB LYS A 89 5.233 -9.302 -19.621 1.00 17.82 C ATOM 1411 CG LYS A 89 5.940 -8.484 -20.703 1.00 19.39 C ATOM 1412 CD LYS A 89 7.248 -9.147 -21.131 1.00 21.01 C ATOM 1413 CE LYS A 89 8.228 -8.060 -21.564 1.00 22.69 C ATOM 1414 NZ LYS A 89 9.505 -8.652 -22.005 1.00 24.04 N ATOM 0 H LYS A 89 4.216 -9.225 -16.706 1.00 15.36 H new ATOM 0 HA LYS A 89 5.288 -7.803 -18.105 1.00 16.98 H new ATOM 0 HB2 LYS A 89 5.960 -9.930 -19.106 1.00 17.82 H new ATOM 0 HB3 LYS A 89 4.507 -9.970 -20.085 1.00 17.82 H new ATOM 0 HG2 LYS A 89 5.284 -8.376 -21.567 1.00 19.39 H new ATOM 0 HG3 LYS A 89 6.143 -7.480 -20.329 1.00 19.39 H new ATOM 0 HD2 LYS A 89 7.666 -9.726 -20.307 1.00 21.01 H new ATOM 0 HD3 LYS A 89 7.069 -9.843 -21.951 1.00 21.01 H new ATOM 0 HE2 LYS A 89 7.794 -7.475 -22.375 1.00 22.69 H new ATOM 0 HE3 LYS A 89 8.407 -7.374 -20.736 1.00 22.69 H new ATOM 0 HZ1 LYS A 89 10.157 -7.895 -22.295 1.00 24.04 H new ATOM 0 HZ2 LYS A 89 9.927 -9.191 -21.222 1.00 24.04 H new ATOM 0 HZ3 LYS A 89 9.333 -9.288 -22.810 1.00 24.04 H new ATOM 1428 N PRO A 90 3.074 -6.423 -18.410 1.00 17.39 N ATOM 1429 CA PRO A 90 2.191 -5.381 -18.893 1.00 17.83 C ATOM 1430 C PRO A 90 2.971 -4.339 -19.694 1.00 19.38 C ATOM 1431 O PRO A 90 2.635 -4.042 -20.835 1.00 19.51 O ATOM 1432 CB PRO A 90 1.556 -4.771 -17.642 1.00 18.14 C ATOM 1433 CG PRO A 90 2.468 -5.159 -16.473 1.00 18.44 C ATOM 1434 CD PRO A 90 3.374 -6.272 -16.998 1.00 17.79 C ATOM 0 HA PRO A 90 1.431 -5.771 -19.570 1.00 17.83 H new ATOM 0 HB2 PRO A 90 1.478 -3.688 -17.733 1.00 18.14 H new ATOM 0 HB3 PRO A 90 0.546 -5.152 -17.492 1.00 18.14 H new ATOM 0 HG2 PRO A 90 3.055 -4.305 -16.136 1.00 18.44 H new ATOM 0 HG3 PRO A 90 1.884 -5.502 -15.619 1.00 18.44 H new ATOM 0 HD2 PRO A 90 4.424 -6.018 -16.850 1.00 17.79 H new ATOM 0 HD3 PRO A 90 3.193 -7.204 -16.462 1.00 17.79 H new ATOM 1442 N MET A 91 3.988 -3.739 -19.074 1.00 20.75 N ATOM 1443 CA MET A 91 4.794 -2.721 -19.728 1.00 22.39 C ATOM 1444 C MET A 91 5.784 -3.387 -20.676 1.00 23.41 C ATOM 1445 O MET A 91 6.401 -4.384 -20.303 1.00 23.61 O ATOM 1446 CB MET A 91 5.567 -1.908 -18.680 1.00 23.53 C ATOM 1447 CG MET A 91 5.144 -0.442 -18.734 1.00 24.31 C ATOM 1448 SD MET A 91 6.319 0.696 -17.960 1.00 26.14 S ATOM 1449 CE MET A 91 7.441 0.944 -19.364 1.00 27.40 C ATOM 0 H MET A 91 4.270 -3.945 -18.116 1.00 20.75 H new ATOM 0 HA MET A 91 4.137 -2.055 -20.288 1.00 22.39 H new ATOM 0 HB2 MET A 91 5.380 -2.312 -17.685 1.00 23.53 H new ATOM 0 HB3 MET A 91 6.638 -1.992 -18.862 1.00 23.53 H new ATOM 0 HG2 MET A 91 5.007 -0.153 -19.776 1.00 24.31 H new ATOM 0 HG3 MET A 91 4.176 -0.336 -18.244 1.00 24.31 H new ATOM 0 HE1 MET A 91 8.241 1.626 -19.075 1.00 27.40 H new ATOM 0 HE2 MET A 91 7.870 -0.013 -19.661 1.00 27.40 H new ATOM 0 HE3 MET A 91 6.888 1.369 -20.201 1.00 27.40 H new ATOM 1459 N GLU A 92 5.983 -2.798 -21.857 1.00 24.26 N ATOM 1460 CA GLU A 92 6.925 -3.288 -22.856 1.00 25.47 C ATOM 1461 C GLU A 92 6.943 -2.307 -24.031 1.00 26.56 C ATOM 1462 O GLU A 92 6.526 -2.613 -25.144 1.00 26.27 O ATOM 1463 CB GLU A 92 6.512 -4.683 -23.336 1.00 24.81 C ATOM 1464 CG GLU A 92 7.508 -5.252 -24.362 1.00 25.82 C ATOM 1465 CD GLU A 92 6.868 -6.287 -25.287 1.00 25.61 C ATOM 1466 OE1 GLU A 92 5.672 -6.141 -25.623 1.00 25.03 O ATOM 1467 OE2 GLU A 92 7.603 -7.240 -25.629 1.00 26.21 O ATOM 0 H GLU A 92 5.486 -1.956 -22.147 1.00 24.26 H new ATOM 0 HA GLU A 92 7.921 -3.361 -22.420 1.00 25.47 H new ATOM 0 HB2 GLU A 92 6.446 -5.357 -22.482 1.00 24.81 H new ATOM 0 HB3 GLU A 92 5.519 -4.635 -23.782 1.00 24.81 H new ATOM 0 HG2 GLU A 92 7.914 -4.436 -24.960 1.00 25.82 H new ATOM 0 HG3 GLU A 92 8.346 -5.709 -23.835 1.00 25.82 H new ATOM 1474 N THR A 93 7.415 -1.093 -23.797 1.00 27.92 N ATOM 1475 CA THR A 93 7.587 -0.128 -24.865 1.00 29.16 C ATOM 1476 C THR A 93 8.763 0.754 -24.447 1.00 30.83 C ATOM 1477 O THR A 93 9.091 0.798 -23.260 1.00 31.03 O ATOM 1478 CB THR A 93 6.242 0.600 -25.082 1.00 28.69 C ATOM 1479 OG1 THR A 93 5.283 -0.297 -25.601 1.00 28.07 O ATOM 1480 CG2 THR A 93 6.281 1.757 -26.077 1.00 29.57 C ATOM 0 H THR A 93 7.686 -0.754 -22.874 1.00 27.92 H new ATOM 0 HA THR A 93 7.833 -0.556 -25.837 1.00 29.16 H new ATOM 0 HB THR A 93 5.998 0.992 -24.094 1.00 28.69 H new ATOM 0 HG1 THR A 93 5.709 -1.160 -25.785 1.00 28.07 H new ATOM 0 HG21 THR A 93 5.289 2.201 -26.158 1.00 29.57 H new ATOM 0 HG22 THR A 93 6.989 2.511 -25.731 1.00 29.57 H new ATOM 0 HG23 THR A 93 6.594 1.387 -27.053 1.00 29.57 H new ATOM 1488 N LEU A 94 9.433 1.359 -25.437 1.00 32.15 N ATOM 1489 CA LEU A 94 10.515 2.324 -25.253 1.00 33.91 C ATOM 1490 C LEU A 94 10.128 3.376 -24.201 1.00 34.05 C ATOM 1491 O LEU A 94 11.064 3.966 -23.624 1.00 35.09 O ATOM 1492 CB LEU A 94 10.891 2.908 -26.637 1.00 35.12 C ATOM 1493 CG LEU A 94 11.711 4.215 -26.619 1.00 36.95 C ATOM 1494 CD1 LEU A 94 13.080 4.023 -25.950 1.00 38.13 C ATOM 1495 CD2 LEU A 94 11.905 4.718 -28.063 1.00 37.66 C ATOM 1496 OXT LEU A 94 8.912 3.582 -23.995 1.00 33.26 O ATOM 0 H LEU A 94 9.226 1.181 -26.420 1.00 32.15 H new ATOM 0 HA LEU A 94 11.409 1.845 -24.853 1.00 33.91 H new ATOM 0 HB2 LEU A 94 11.457 2.155 -27.186 1.00 35.12 H new ATOM 0 HB3 LEU A 94 9.972 3.086 -27.196 1.00 35.12 H new ATOM 0 HG LEU A 94 11.158 4.950 -26.035 1.00 36.95 H new ATOM 0 HD11 LEU A 94 13.625 4.967 -25.958 1.00 38.13 H new ATOM 0 HD12 LEU A 94 12.939 3.695 -24.920 1.00 38.13 H new ATOM 0 HD13 LEU A 94 13.649 3.271 -26.496 1.00 38.13 H new ATOM 0 HD21 LEU A 94 12.484 5.641 -28.052 1.00 37.66 H new ATOM 0 HD22 LEU A 94 12.436 3.963 -28.643 1.00 37.66 H new ATOM 0 HD23 LEU A 94 10.932 4.906 -28.517 1.00 37.66 H new TER 1508 LEU A 94 HETATM 1509 FE HEM A 95 8.323 -0.643 5.856 1.00 0.41 FE HETATM 1510 CHA HEM A 95 11.250 -0.674 7.660 1.00 0.63 C HETATM 1511 CHB HEM A 95 6.499 -0.222 8.694 1.00 0.38 C HETATM 1512 CHC HEM A 95 5.521 -0.892 3.941 1.00 0.43 C HETATM 1513 CHD HEM A 95 10.257 -0.733 2.887 1.00 0.69 C HETATM 1514 NA HEM A 95 8.782 -0.528 7.827 1.00 0.42 N HETATM 1515 C1A HEM A 95 10.034 -0.633 8.341 1.00 0.54 C HETATM 1516 C2A HEM A 95 9.906 -0.679 9.779 1.00 0.59 C HETATM 1517 C3A HEM A 95 8.579 -0.446 10.078 1.00 0.52 C HETATM 1518 C4A HEM A 95 7.875 -0.370 8.821 1.00 0.41 C HETATM 1519 CMA HEM A 95 7.935 -0.397 11.445 1.00 0.60 C HETATM 1520 CAA HEM A 95 11.050 -0.887 10.750 1.00 0.70 C HETATM 1521 CBA HEM A 95 11.920 -2.105 10.387 1.00 1.64 C HETATM 1522 CGA HEM A 95 12.259 -3.052 11.536 1.00 2.16 C HETATM 1523 O1A HEM A 95 11.571 -3.006 12.579 1.00 2.98 O HETATM 1524 O2A HEM A 95 13.198 -3.848 11.324 1.00 3.28 O HETATM 1525 NB HEM A 95 6.390 -0.580 6.240 1.00 0.32 N HETATM 1526 C1B HEM A 95 5.846 -0.381 7.475 1.00 0.32 C HETATM 1527 C2B HEM A 95 4.416 -0.417 7.331 1.00 0.38 C HETATM 1528 C3B HEM A 95 4.162 -0.640 5.998 1.00 0.39 C HETATM 1529 C4B HEM A 95 5.414 -0.710 5.306 1.00 0.36 C HETATM 1530 CMB HEM A 95 3.464 -0.323 8.479 1.00 0.51 C HETATM 1531 CAB HEM A 95 2.855 -0.980 5.318 1.00 0.48 C HETATM 1532 CBB HEM A 95 1.872 -1.629 5.941 1.00 0.94 C HETATM 1533 NC HEM A 95 7.953 -0.809 3.792 1.00 0.53 N HETATM 1534 C1C HEM A 95 6.714 -0.925 3.272 1.00 0.51 C HETATM 1535 C2C HEM A 95 6.818 -1.101 1.848 1.00 0.63 C HETATM 1536 C3C HEM A 95 8.155 -1.001 1.553 1.00 0.73 C HETATM 1537 C4C HEM A 95 8.881 -0.846 2.786 1.00 0.65 C HETATM 1538 CMC HEM A 95 5.674 -1.405 0.921 1.00 0.71 C HETATM 1539 CAC HEM A 95 8.794 -0.967 0.179 1.00 0.77 C HETATM 1540 CBC HEM A 95 8.122 -0.701 -0.961 1.00 1.03 C HETATM 1541 ND HEM A 95 10.381 -0.630 5.360 1.00 0.54 N HETATM 1542 C1D HEM A 95 10.916 -0.630 4.102 1.00 0.63 C HETATM 1543 C2D HEM A 95 12.348 -0.510 4.231 1.00 0.73 C HETATM 1544 C3D HEM A 95 12.631 -0.508 5.578 1.00 0.73 C HETATM 1545 C4D HEM A 95 11.371 -0.612 6.278 1.00 0.61 C HETATM 1546 CMD HEM A 95 13.341 -0.405 3.096 1.00 0.88 C HETATM 1547 CAD HEM A 95 13.993 -0.406 6.227 1.00 0.87 C HETATM 1548 CBD HEM A 95 14.239 0.928 6.945 1.00 1.83 C HETATM 1549 CGD HEM A 95 15.318 0.794 8.015 1.00 2.52 C HETATM 1550 O1D HEM A 95 16.488 1.086 7.689 1.00 3.28 O HETATM 1551 O2D HEM A 95 14.948 0.401 9.143 1.00 3.46 O HETATM 0 HMA1 HEM A 95 8.533 -0.975 12.150 1.00 0.60 H new HETATM 0 HMA2 HEM A 95 6.931 -0.819 11.390 1.00 0.60 H new HETATM 0 HMA3 HEM A 95 7.875 0.638 11.782 1.00 0.60 H new HETATM 0 HMB1 HEM A 95 3.926 -0.747 9.370 1.00 0.51 H new HETATM 0 HMB2 HEM A 95 2.554 -0.876 8.244 1.00 0.51 H new HETATM 0 HMB3 HEM A 95 3.216 0.723 8.661 1.00 0.51 H new HETATM 0 HMC1 HEM A 95 5.880 -0.981 -0.062 1.00 0.71 H new HETATM 0 HMC2 HEM A 95 4.757 -0.970 1.319 1.00 0.71 H new HETATM 0 HMC3 HEM A 95 5.554 -2.485 0.833 1.00 0.71 H new HETATM 0 HMD1 HEM A 95 14.203 0.179 3.419 1.00 0.88 H new HETATM 0 HMD2 HEM A 95 12.870 0.086 2.244 1.00 0.88 H new HETATM 0 HMD3 HEM A 95 13.667 -1.403 2.805 1.00 0.88 H new HETATM 0 HBB1 HEM A 95 0.946 -1.853 5.412 1.00 0.94 H new HETATM 0 HBB2 HEM A 95 1.994 -1.935 6.980 1.00 0.94 H new HETATM 0 HBC1 HEM A 95 8.649 -0.694 -1.915 1.00 1.03 H new HETATM 0 HBC2 HEM A 95 7.052 -0.493 -0.927 1.00 1.03 H new HETATM 0 HBA1 HEM A 95 12.852 -1.744 9.953 1.00 1.64 H new HETATM 0 HBA2 HEM A 95 11.407 -2.675 9.612 1.00 1.64 H new HETATM 0 HAA1 HEM A 95 10.649 -1.018 11.755 1.00 0.70 H new HETATM 0 HAA2 HEM A 95 11.673 0.007 10.769 1.00 0.70 H new HETATM 0 HBD1 HEM A 95 13.312 1.273 7.402 1.00 1.83 H new HETATM 0 HBD2 HEM A 95 14.537 1.684 6.219 1.00 1.83 H new HETATM 0 HAD1 HEM A 95 14.760 -0.544 5.465 1.00 0.87 H new HETATM 0 HAD2 HEM A 95 14.106 -1.220 6.944 1.00 0.87 H new HETATM 0 HHA HEM A 95 12.155 -0.759 8.244 1.00 0.63 H new HETATM 0 HHB HEM A 95 5.917 0.024 9.570 1.00 0.38 H new HETATM 0 HHC HEM A 95 4.613 -1.015 3.370 1.00 0.43 H new HETATM 0 HHD HEM A 95 10.843 -0.725 1.980 1.00 0.69 H new HETATM 0 HAB HEM A 95 2.711 -0.683 4.279 1.00 0.48 H new HETATM 0 HAC HEM A 95 9.863 -1.170 0.107 1.00 0.77 H new