USER MOD reduce.3.24.130724 H: found=0, std=0, add=659, rem=0, adj=24 USER MOD reduce.3.24.130724 removed 656 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 61 GLN : amide:sc= -4.4! C(o=-6!,f=-7.1!) USER MOD Set 1.2: A 68 HIS : no HE2:sc= -1.56 K(o=-6,f=-12!) USER MOD Set 2.1: A 18 LYS NZ :NH3+ -131:sc= -2.55! (180deg=-3.96!) USER MOD Set 2.2: A 33 TYR OH : rot -18:sc= 1.24 USER MOD Set 3.1: A 1 MET N :NH3+ 165:sc= -0.682! (180deg=-1.05!) USER MOD Set 3.2: A 2 GLN : amide:sc= -1.51 K(o=-5.8,f=-10!) USER MOD Set 3.3: A 32 GLN :FLIP amide:sc= -3.65! C(o=-9.8!,f=-5.8!) USER MOD Single : A 1 MET CE :methyl 159:sc= -0.0106 (180deg=-0.161) USER MOD Single : A 3 THR OG1 : rot 172:sc= 1.25 USER MOD Single : A 9 SER OG : rot 180:sc= -2.6! USER MOD Single : A 11 CYS SG : rot -160:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 CYS SG : rot -177:sc= -2.93! USER MOD Single : A 23 LYS NZ :NH3+ 136:sc= -0.0964! (180deg=-5.34!) USER MOD Single : A 25 SER OG : rot 63:sc= 1.04 USER MOD Single : A 26 ASN :FLIP amide:sc= -0.746 F(o=-1.3,f=-0.75) USER MOD Single : A 34 GLN : amide:sc= -4.4! C(o=-4.4!,f=-13!) USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 138:sc= 0.976 USER MOD Single : A 45 LYS NZ :NH3+ -120:sc= -4.93! (180deg=-5.78!) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 50 GLN :FLIP amide:sc= 0 F(o=-0.69,f=0) USER MOD Single : A 51 LYS NZ :NH3+ -131:sc= -1.61! (180deg=-6.61!) USER MOD Single : A 54 LYS NZ :NH3+ -104:sc= -1.81! (180deg=-2.72!) USER MOD Single : A 58 THR OG1 : rot 180:sc= -0.273 USER MOD Single : A 66 GLN : amide:sc= -3.81! X(o=-3.8!,f=-3.5) USER MOD Single : A 67 GLN : amide:sc= 0 X(o=0,f=-0.024) USER MOD Single : A 72 TYR OH : rot 180:sc= 0 USER MOD Single : A 73 THR OG1 : rot 180:sc= 0.0826 USER MOD Single : A 80 LYS NZ :NH3+ -124:sc= -4.21! (180deg=-7.3!) USER MOD Single : A 82 ASN : amide:sc= 0.762 K(o=0.76,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -4.224 -3.124 8.776 1.00 2.69 N ATOM 2 CA MET A 1 -4.613 -3.117 7.336 1.00 1.42 C ATOM 3 C MET A 1 -4.497 -1.697 6.767 1.00 1.26 C ATOM 4 O MET A 1 -5.331 -1.253 5.984 1.00 1.28 O ATOM 5 CB MET A 1 -6.059 -3.604 7.183 1.00 1.94 C ATOM 6 CG MET A 1 -6.174 -5.098 7.510 1.00 2.14 C ATOM 7 SD MET A 1 -4.705 -5.933 8.165 1.00 1.91 S ATOM 8 CE MET A 1 -4.088 -6.612 6.600 1.00 1.94 C ATOM 0 H1 MET A 1 -4.541 -4.011 9.217 1.00 2.69 H new ATOM 0 H2 MET A 1 -3.190 -3.047 8.857 1.00 2.69 H new ATOM 0 H3 MET A 1 -4.670 -2.319 9.260 1.00 2.69 H new ATOM 0 HA MET A 1 -3.944 -3.782 6.790 1.00 1.42 H new ATOM 0 HB2 MET A 1 -6.711 -3.032 7.844 1.00 1.94 H new ATOM 0 HB3 MET A 1 -6.401 -3.424 6.164 1.00 1.94 H new ATOM 0 HG2 MET A 1 -6.980 -5.222 8.233 1.00 2.14 H new ATOM 0 HG3 MET A 1 -6.478 -5.618 6.601 1.00 2.14 H new ATOM 0 HE1 MET A 1 -3.026 -6.839 6.695 1.00 1.94 H new ATOM 0 HE2 MET A 1 -4.634 -7.524 6.359 1.00 1.94 H new ATOM 0 HE3 MET A 1 -4.232 -5.881 5.804 1.00 1.94 H new ATOM 18 N GLN A 2 -3.460 -1.030 7.182 1.00 1.20 N ATOM 19 CA GLN A 2 -3.168 0.336 6.746 1.00 1.15 C ATOM 20 C GLN A 2 -1.942 0.200 5.856 1.00 1.12 C ATOM 21 O GLN A 2 -0.831 0.029 6.332 1.00 1.38 O ATOM 22 CB GLN A 2 -2.885 1.181 7.992 1.00 1.14 C ATOM 23 CG GLN A 2 -4.195 1.742 8.580 1.00 1.60 C ATOM 24 CD GLN A 2 -5.240 0.636 8.804 1.00 3.05 C ATOM 25 OE1 GLN A 2 -4.935 -0.456 9.253 1.00 4.21 O ATOM 26 NE2 GLN A 2 -6.487 0.883 8.531 1.00 4.43 N ATOM 0 H GLN A 2 -2.777 -1.408 7.839 1.00 1.20 H new ATOM 0 HA GLN A 2 -3.981 0.820 6.205 1.00 1.15 H new ATOM 0 HB2 GLN A 2 -2.375 0.574 8.741 1.00 1.14 H new ATOM 0 HB3 GLN A 2 -2.215 2.002 7.736 1.00 1.14 H new ATOM 0 HG2 GLN A 2 -3.985 2.240 9.526 1.00 1.60 H new ATOM 0 HG3 GLN A 2 -4.602 2.496 7.906 1.00 1.60 H new ATOM 0 HE21 GLN A 2 -6.756 1.792 8.155 1.00 4.43 H new ATOM 0 HE22 GLN A 2 -7.196 0.168 8.693 1.00 4.43 H new ATOM 35 N THR A 3 -2.211 0.196 4.589 1.00 0.95 N ATOM 36 CA THR A 3 -1.131 0.025 3.590 1.00 0.93 C ATOM 37 C THR A 3 -0.538 1.392 3.224 1.00 0.98 C ATOM 38 O THR A 3 -1.127 2.147 2.473 1.00 1.37 O ATOM 39 CB THR A 3 -1.791 -0.647 2.383 1.00 0.93 C ATOM 40 OG1 THR A 3 -2.461 -1.785 2.936 1.00 0.98 O ATOM 41 CG2 THR A 3 -0.770 -1.226 1.419 1.00 0.98 C ATOM 0 H THR A 3 -3.146 0.305 4.197 1.00 0.95 H new ATOM 0 HA THR A 3 -0.306 -0.580 3.966 1.00 0.93 H new ATOM 0 HB THR A 3 -2.413 0.075 1.854 1.00 0.93 H new ATOM 0 HG1 THR A 3 -3.014 -2.207 2.245 1.00 0.98 H new ATOM 0 HG21 THR A 3 -1.286 -1.692 0.579 1.00 0.98 H new ATOM 0 HG22 THR A 3 -0.124 -0.429 1.051 1.00 0.98 H new ATOM 0 HG23 THR A 3 -0.166 -1.973 1.934 1.00 0.98 H new ATOM 49 N VAL A 4 0.613 1.669 3.758 1.00 0.78 N ATOM 50 CA VAL A 4 1.268 2.983 3.494 1.00 0.85 C ATOM 51 C VAL A 4 2.246 2.862 2.331 1.00 0.81 C ATOM 52 O VAL A 4 3.033 1.935 2.296 1.00 0.79 O ATOM 53 CB VAL A 4 2.044 3.426 4.751 1.00 0.92 C ATOM 54 CG1 VAL A 4 2.726 4.778 4.494 1.00 1.28 C ATOM 55 CG2 VAL A 4 1.099 3.571 5.948 1.00 1.11 C ATOM 0 H VAL A 4 1.135 1.041 4.370 1.00 0.78 H new ATOM 0 HA VAL A 4 0.500 3.715 3.245 1.00 0.85 H new ATOM 0 HB VAL A 4 2.792 2.665 4.973 1.00 0.92 H new ATOM 0 HG11 VAL A 4 3.272 5.085 5.386 1.00 1.28 H new ATOM 0 HG12 VAL A 4 3.419 4.683 3.658 1.00 1.28 H new ATOM 0 HG13 VAL A 4 1.971 5.527 4.255 1.00 1.28 H new ATOM 0 HG21 VAL A 4 1.667 3.884 6.824 1.00 1.11 H new ATOM 0 HG22 VAL A 4 0.338 4.318 5.723 1.00 1.11 H new ATOM 0 HG23 VAL A 4 0.619 2.614 6.150 1.00 1.11 H new ATOM 65 N ILE A 5 2.126 3.777 1.404 1.00 0.81 N ATOM 66 CA ILE A 5 3.026 3.801 0.225 1.00 0.80 C ATOM 67 C ILE A 5 3.863 5.076 0.346 1.00 0.77 C ATOM 68 O ILE A 5 3.310 6.167 0.365 1.00 0.78 O ATOM 69 CB ILE A 5 2.236 3.875 -1.114 1.00 0.80 C ATOM 70 CG1 ILE A 5 1.441 2.602 -1.459 1.00 1.01 C ATOM 71 CG2 ILE A 5 3.240 4.069 -2.256 1.00 0.93 C ATOM 72 CD1 ILE A 5 0.375 2.289 -0.405 1.00 1.08 C ATOM 0 H ILE A 5 1.427 4.520 1.420 1.00 0.81 H new ATOM 0 HA ILE A 5 3.624 2.890 0.211 1.00 0.80 H new ATOM 0 HB ILE A 5 1.527 4.695 -0.995 1.00 0.80 H new ATOM 0 HG12 ILE A 5 0.964 2.724 -2.432 1.00 1.01 H new ATOM 0 HG13 ILE A 5 2.126 1.758 -1.544 1.00 1.01 H new ATOM 0 HG21 ILE A 5 2.706 4.123 -3.205 1.00 0.93 H new ATOM 0 HG22 ILE A 5 3.796 4.993 -2.099 1.00 0.93 H new ATOM 0 HG23 ILE A 5 3.933 3.228 -2.278 1.00 0.93 H new ATOM 0 HD11 ILE A 5 -0.162 1.384 -0.688 1.00 1.08 H new ATOM 0 HD12 ILE A 5 0.853 2.140 0.563 1.00 1.08 H new ATOM 0 HD13 ILE A 5 -0.326 3.121 -0.339 1.00 1.08 H new ATOM 84 N PHE A 6 5.150 4.914 0.482 1.00 0.80 N ATOM 85 CA PHE A 6 6.060 6.100 0.571 1.00 0.83 C ATOM 86 C PHE A 6 6.786 6.170 -0.772 1.00 0.93 C ATOM 87 O PHE A 6 7.710 5.408 -1.016 1.00 1.10 O ATOM 88 CB PHE A 6 7.079 5.920 1.715 1.00 0.94 C ATOM 89 CG PHE A 6 6.571 6.522 3.044 1.00 1.19 C ATOM 90 CD1 PHE A 6 5.221 6.687 3.297 1.00 2.22 C ATOM 91 CD2 PHE A 6 7.476 6.886 4.031 1.00 1.76 C ATOM 92 CE1 PHE A 6 4.789 7.198 4.503 1.00 2.65 C ATOM 93 CE2 PHE A 6 7.041 7.388 5.238 1.00 1.88 C ATOM 94 CZ PHE A 6 5.699 7.549 5.475 1.00 1.99 C ATOM 0 H PHE A 6 5.616 4.009 0.536 1.00 0.80 H new ATOM 0 HA PHE A 6 5.502 7.013 0.779 1.00 0.83 H new ATOM 0 HB2 PHE A 6 7.285 4.859 1.853 1.00 0.94 H new ATOM 0 HB3 PHE A 6 8.021 6.394 1.439 1.00 0.94 H new ATOM 0 HD1 PHE A 6 4.498 6.413 2.543 1.00 2.22 H new ATOM 0 HD2 PHE A 6 8.535 6.774 3.851 1.00 1.76 H new ATOM 0 HE1 PHE A 6 3.732 7.323 4.686 1.00 2.65 H new ATOM 0 HE2 PHE A 6 7.758 7.656 6.000 1.00 1.88 H new ATOM 0 HZ PHE A 6 5.358 7.949 6.419 1.00 1.99 H new ATOM 104 N GLY A 7 6.297 7.016 -1.643 1.00 0.94 N ATOM 105 CA GLY A 7 6.926 7.125 -2.992 1.00 1.12 C ATOM 106 C GLY A 7 7.217 8.562 -3.382 1.00 0.98 C ATOM 107 O GLY A 7 7.348 9.435 -2.540 1.00 1.62 O ATOM 0 H GLY A 7 5.498 7.629 -1.480 1.00 0.94 H new ATOM 0 HA2 GLY A 7 7.854 6.553 -3.004 1.00 1.12 H new ATOM 0 HA3 GLY A 7 6.266 6.677 -3.735 1.00 1.12 H new ATOM 111 N ARG A 8 7.372 8.749 -4.662 1.00 1.04 N ATOM 112 CA ARG A 8 7.640 10.101 -5.202 1.00 1.25 C ATOM 113 C ARG A 8 6.564 10.387 -6.243 1.00 1.59 C ATOM 114 O ARG A 8 6.314 9.574 -7.121 1.00 2.23 O ATOM 115 CB ARG A 8 9.027 10.120 -5.864 1.00 1.68 C ATOM 116 CG ARG A 8 9.842 11.331 -5.380 1.00 1.96 C ATOM 117 CD ARG A 8 9.834 12.448 -6.438 1.00 2.37 C ATOM 118 NE ARG A 8 8.461 13.024 -6.581 1.00 2.65 N ATOM 119 CZ ARG A 8 8.266 14.274 -6.322 1.00 3.73 C ATOM 120 NH1 ARG A 8 7.995 14.623 -5.102 1.00 5.00 N ATOM 121 NH2 ARG A 8 8.326 15.105 -7.316 1.00 4.28 N ATOM 0 H ARG A 8 7.323 8.010 -5.363 1.00 1.04 H new ATOM 0 HA ARG A 8 7.624 10.853 -4.413 1.00 1.25 H new ATOM 0 HB2 ARG A 8 9.560 9.199 -5.629 1.00 1.68 H new ATOM 0 HB3 ARG A 8 8.918 10.158 -6.948 1.00 1.68 H new ATOM 0 HG2 ARG A 8 9.426 11.706 -4.445 1.00 1.96 H new ATOM 0 HG3 ARG A 8 10.868 11.026 -5.173 1.00 1.96 H new ATOM 0 HD2 ARG A 8 10.536 13.232 -6.153 1.00 2.37 H new ATOM 0 HD3 ARG A 8 10.170 12.052 -7.396 1.00 2.37 H new ATOM 0 HE ARG A 8 7.685 12.434 -6.881 1.00 2.65 H new ATOM 0 HH11 ARG A 8 7.940 13.915 -4.369 1.00 5.00 H new ATOM 0 HH12 ARG A 8 7.837 15.605 -4.875 1.00 5.00 H new ATOM 0 HH21 ARG A 8 8.521 14.762 -8.257 1.00 4.28 H new ATOM 0 HH22 ARG A 8 8.178 16.102 -7.157 1.00 4.28 H new ATOM 135 N SER A 9 5.951 11.527 -6.123 1.00 2.18 N ATOM 136 CA SER A 9 4.890 11.898 -7.098 1.00 2.92 C ATOM 137 C SER A 9 5.439 11.736 -8.514 1.00 2.52 C ATOM 138 O SER A 9 6.280 12.499 -8.955 1.00 3.11 O ATOM 139 CB SER A 9 4.466 13.353 -6.857 1.00 4.23 C ATOM 140 OG SER A 9 5.662 14.002 -6.445 1.00 4.90 O ATOM 0 H SER A 9 6.137 12.217 -5.395 1.00 2.18 H new ATOM 0 HA SER A 9 4.021 11.251 -6.973 1.00 2.92 H new ATOM 0 HB2 SER A 9 4.060 13.804 -7.762 1.00 4.23 H new ATOM 0 HB3 SER A 9 3.692 13.421 -6.092 1.00 4.23 H new ATOM 0 HG SER A 9 5.477 14.948 -6.270 1.00 4.90 H new ATOM 146 N GLY A 10 4.989 10.703 -9.175 1.00 2.38 N ATOM 147 CA GLY A 10 5.464 10.452 -10.568 1.00 2.83 C ATOM 148 C GLY A 10 5.836 8.982 -10.768 1.00 2.94 C ATOM 149 O GLY A 10 6.059 8.565 -11.880 1.00 3.61 O ATOM 0 H GLY A 10 4.317 10.026 -8.814 1.00 2.38 H new ATOM 0 HA2 GLY A 10 4.685 10.733 -11.277 1.00 2.83 H new ATOM 0 HA3 GLY A 10 6.329 11.081 -10.779 1.00 2.83 H new ATOM 153 N CYS A 11 5.934 8.244 -9.691 1.00 3.03 N ATOM 154 CA CYS A 11 6.281 6.789 -9.821 1.00 3.77 C ATOM 155 C CYS A 11 5.004 5.923 -9.831 1.00 3.22 C ATOM 156 O CYS A 11 4.559 5.459 -8.789 1.00 3.19 O ATOM 157 CB CYS A 11 7.167 6.373 -8.641 1.00 4.69 C ATOM 158 SG CYS A 11 8.808 7.126 -8.529 1.00 5.57 S ATOM 0 H CYS A 11 5.792 8.577 -8.737 1.00 3.03 H new ATOM 0 HA CYS A 11 6.813 6.638 -10.761 1.00 3.77 H new ATOM 0 HB2 CYS A 11 6.629 6.598 -7.720 1.00 4.69 H new ATOM 0 HB3 CYS A 11 7.294 5.291 -8.680 1.00 4.69 H new ATOM 0 HG CYS A 11 9.569 6.396 -7.769 1.00 5.57 H new ATOM 164 N PRO A 12 4.470 5.667 -11.024 1.00 3.00 N ATOM 165 CA PRO A 12 3.064 5.187 -11.221 1.00 2.31 C ATOM 166 C PRO A 12 2.783 3.864 -10.498 1.00 2.15 C ATOM 167 O PRO A 12 1.657 3.396 -10.463 1.00 2.54 O ATOM 168 CB PRO A 12 2.932 5.016 -12.742 1.00 2.63 C ATOM 169 CG PRO A 12 4.373 4.892 -13.268 1.00 3.68 C ATOM 170 CD PRO A 12 5.233 5.717 -12.303 1.00 3.69 C ATOM 0 HA PRO A 12 2.344 5.891 -10.804 1.00 2.31 H new ATOM 0 HB2 PRO A 12 2.347 4.130 -12.988 1.00 2.63 H new ATOM 0 HB3 PRO A 12 2.423 5.869 -13.190 1.00 2.63 H new ATOM 0 HG2 PRO A 12 4.695 3.851 -13.289 1.00 3.68 H new ATOM 0 HG3 PRO A 12 4.453 5.271 -14.287 1.00 3.68 H new ATOM 0 HD2 PRO A 12 6.231 5.292 -12.192 1.00 3.69 H new ATOM 0 HD3 PRO A 12 5.360 6.741 -12.654 1.00 3.69 H new ATOM 178 N TYR A 13 3.797 3.316 -9.890 1.00 2.24 N ATOM 179 CA TYR A 13 3.611 2.032 -9.158 1.00 2.39 C ATOM 180 C TYR A 13 2.798 2.329 -7.906 1.00 1.91 C ATOM 181 O TYR A 13 1.929 1.560 -7.539 1.00 2.16 O ATOM 182 CB TYR A 13 4.975 1.458 -8.742 1.00 3.19 C ATOM 183 CG TYR A 13 5.698 0.739 -9.900 1.00 3.14 C ATOM 184 CD1 TYR A 13 5.127 0.582 -11.156 1.00 3.33 C ATOM 185 CD2 TYR A 13 6.941 0.174 -9.669 1.00 4.16 C ATOM 186 CE1 TYR A 13 5.782 -0.129 -12.141 1.00 3.97 C ATOM 187 CE2 TYR A 13 7.593 -0.533 -10.661 1.00 4.45 C ATOM 188 CZ TYR A 13 7.015 -0.692 -11.901 1.00 4.14 C ATOM 189 OH TYR A 13 7.654 -1.421 -12.883 1.00 4.92 O ATOM 0 H TYR A 13 4.742 3.699 -9.868 1.00 2.24 H new ATOM 0 HA TYR A 13 3.104 1.308 -9.796 1.00 2.39 H new ATOM 0 HB2 TYR A 13 5.606 2.265 -8.371 1.00 3.19 H new ATOM 0 HB3 TYR A 13 4.834 0.759 -7.918 1.00 3.19 H new ATOM 0 HD1 TYR A 13 4.162 1.020 -11.364 1.00 3.33 H new ATOM 0 HD2 TYR A 13 7.407 0.287 -8.701 1.00 4.16 H new ATOM 0 HE1 TYR A 13 5.322 -0.245 -13.111 1.00 3.97 H new ATOM 0 HE2 TYR A 13 8.563 -0.964 -10.463 1.00 4.45 H new ATOM 0 HH TYR A 13 8.514 -1.744 -12.543 1.00 4.92 H new ATOM 199 N CYS A 14 3.054 3.464 -7.307 1.00 1.44 N ATOM 200 CA CYS A 14 2.272 3.806 -6.084 1.00 1.20 C ATOM 201 C CYS A 14 0.798 3.826 -6.453 1.00 1.04 C ATOM 202 O CYS A 14 -0.026 3.333 -5.715 1.00 1.11 O ATOM 203 CB CYS A 14 2.679 5.175 -5.542 1.00 1.05 C ATOM 204 SG CYS A 14 1.553 5.971 -4.368 1.00 3.62 S ATOM 0 H CYS A 14 3.749 4.150 -7.601 1.00 1.44 H new ATOM 0 HA CYS A 14 2.468 3.063 -5.311 1.00 1.20 H new ATOM 0 HB2 CYS A 14 3.651 5.072 -5.060 1.00 1.05 H new ATOM 0 HB3 CYS A 14 2.813 5.847 -6.390 1.00 1.05 H new ATOM 0 HG CYS A 14 2.015 7.144 -4.051 1.00 3.62 H new ATOM 210 N VAL A 15 0.509 4.415 -7.586 1.00 0.98 N ATOM 211 CA VAL A 15 -0.903 4.474 -8.047 1.00 1.01 C ATOM 212 C VAL A 15 -1.447 3.047 -8.122 1.00 0.92 C ATOM 213 O VAL A 15 -2.425 2.723 -7.488 1.00 1.13 O ATOM 214 CB VAL A 15 -0.965 5.147 -9.430 1.00 1.14 C ATOM 215 CG1 VAL A 15 -2.419 5.174 -9.924 1.00 1.34 C ATOM 216 CG2 VAL A 15 -0.447 6.588 -9.320 1.00 1.24 C ATOM 0 H VAL A 15 1.189 4.854 -8.206 1.00 0.98 H new ATOM 0 HA VAL A 15 -1.507 5.058 -7.352 1.00 1.01 H new ATOM 0 HB VAL A 15 -0.349 4.585 -10.132 1.00 1.14 H new ATOM 0 HG11 VAL A 15 -2.462 5.651 -10.903 1.00 1.34 H new ATOM 0 HG12 VAL A 15 -2.796 4.154 -10.000 1.00 1.34 H new ATOM 0 HG13 VAL A 15 -3.032 5.736 -9.220 1.00 1.34 H new ATOM 0 HG21 VAL A 15 -0.490 7.066 -10.299 1.00 1.24 H new ATOM 0 HG22 VAL A 15 -1.066 7.145 -8.617 1.00 1.24 H new ATOM 0 HG23 VAL A 15 0.584 6.578 -8.966 1.00 1.24 H new ATOM 226 N ARG A 16 -0.801 2.218 -8.894 1.00 0.78 N ATOM 227 CA ARG A 16 -1.285 0.805 -8.994 1.00 0.73 C ATOM 228 C ARG A 16 -1.490 0.231 -7.591 1.00 0.68 C ATOM 229 O ARG A 16 -2.506 -0.365 -7.345 1.00 0.67 O ATOM 230 CB ARG A 16 -0.274 -0.044 -9.773 1.00 0.82 C ATOM 231 CG ARG A 16 -0.113 0.507 -11.204 1.00 1.27 C ATOM 232 CD ARG A 16 -1.206 -0.036 -12.142 1.00 1.49 C ATOM 233 NE ARG A 16 -2.575 0.379 -11.672 1.00 1.74 N ATOM 234 CZ ARG A 16 -3.215 1.330 -12.298 1.00 2.64 C ATOM 235 NH1 ARG A 16 -3.281 1.282 -13.586 1.00 3.73 N ATOM 236 NH2 ARG A 16 -3.773 2.275 -11.616 1.00 3.53 N ATOM 0 H ARG A 16 0.023 2.446 -9.450 1.00 0.78 H new ATOM 0 HA ARG A 16 -2.236 0.788 -9.527 1.00 0.73 H new ATOM 0 HB2 ARG A 16 0.689 -0.038 -9.262 1.00 0.82 H new ATOM 0 HB3 ARG A 16 -0.609 -1.081 -9.809 1.00 0.82 H new ATOM 0 HG2 ARG A 16 -0.157 1.596 -11.183 1.00 1.27 H new ATOM 0 HG3 ARG A 16 0.869 0.235 -11.592 1.00 1.27 H new ATOM 0 HD2 ARG A 16 -1.038 0.332 -13.154 1.00 1.49 H new ATOM 0 HD3 ARG A 16 -1.146 -1.124 -12.185 1.00 1.49 H new ATOM 0 HE ARG A 16 -3.001 -0.081 -10.867 1.00 1.74 H new ATOM 0 HH11 ARG A 16 -2.839 0.514 -14.091 1.00 3.73 H new ATOM 0 HH12 ARG A 16 -3.775 2.012 -14.099 1.00 3.73 H new ATOM 0 HH21 ARG A 16 -3.711 2.274 -10.598 1.00 3.53 H new ATOM 0 HH22 ARG A 16 -4.275 3.022 -12.096 1.00 3.53 H new ATOM 250 N ALA A 17 -0.527 0.385 -6.715 1.00 0.70 N ATOM 251 CA ALA A 17 -0.745 -0.148 -5.335 1.00 0.73 C ATOM 252 C ALA A 17 -2.026 0.477 -4.776 1.00 0.73 C ATOM 253 O ALA A 17 -2.910 -0.225 -4.350 1.00 0.80 O ATOM 254 CB ALA A 17 0.445 0.188 -4.430 1.00 0.83 C ATOM 0 H ALA A 17 0.370 0.840 -6.886 1.00 0.70 H new ATOM 0 HA ALA A 17 -0.840 -1.233 -5.371 1.00 0.73 H new ATOM 0 HB1 ALA A 17 0.266 -0.209 -3.431 1.00 0.83 H new ATOM 0 HB2 ALA A 17 1.351 -0.258 -4.840 1.00 0.83 H new ATOM 0 HB3 ALA A 17 0.566 1.270 -4.374 1.00 0.83 H new ATOM 260 N LYS A 18 -2.097 1.784 -4.773 1.00 0.76 N ATOM 261 CA LYS A 18 -3.329 2.471 -4.263 1.00 0.83 C ATOM 262 C LYS A 18 -4.581 1.802 -4.850 1.00 0.79 C ATOM 263 O LYS A 18 -5.518 1.507 -4.144 1.00 0.84 O ATOM 264 CB LYS A 18 -3.256 3.964 -4.652 1.00 0.89 C ATOM 265 CG LYS A 18 -4.661 4.589 -4.810 1.00 1.11 C ATOM 266 CD LYS A 18 -5.031 4.683 -6.307 1.00 1.71 C ATOM 267 CE LYS A 18 -6.508 5.070 -6.465 1.00 1.47 C ATOM 268 NZ LYS A 18 -7.405 4.000 -5.950 1.00 1.61 N ATOM 0 H LYS A 18 -1.358 2.407 -5.100 1.00 0.76 H new ATOM 0 HA LYS A 18 -3.389 2.390 -3.178 1.00 0.83 H new ATOM 0 HB2 LYS A 18 -2.699 4.510 -3.891 1.00 0.89 H new ATOM 0 HB3 LYS A 18 -2.705 4.069 -5.587 1.00 0.89 H new ATOM 0 HG2 LYS A 18 -5.399 3.985 -4.282 1.00 1.11 H new ATOM 0 HG3 LYS A 18 -4.680 5.581 -4.359 1.00 1.11 H new ATOM 0 HD2 LYS A 18 -4.399 5.422 -6.799 1.00 1.71 H new ATOM 0 HD3 LYS A 18 -4.844 3.727 -6.796 1.00 1.71 H new ATOM 0 HE2 LYS A 18 -6.702 5.999 -5.929 1.00 1.47 H new ATOM 0 HE3 LYS A 18 -6.727 5.256 -7.516 1.00 1.47 H new ATOM 0 HZ1 LYS A 18 -8.138 3.791 -6.658 1.00 1.61 H new ATOM 0 HZ2 LYS A 18 -6.849 3.141 -5.763 1.00 1.61 H new ATOM 0 HZ3 LYS A 18 -7.856 4.319 -5.069 1.00 1.61 H new ATOM 282 N ASP A 19 -4.575 1.617 -6.133 1.00 0.76 N ATOM 283 CA ASP A 19 -5.736 0.968 -6.810 1.00 0.72 C ATOM 284 C ASP A 19 -5.901 -0.464 -6.314 1.00 0.67 C ATOM 285 O ASP A 19 -6.953 -0.845 -5.856 1.00 0.74 O ATOM 286 CB ASP A 19 -5.473 1.009 -8.314 1.00 0.71 C ATOM 287 CG ASP A 19 -5.695 2.442 -8.790 1.00 1.84 C ATOM 288 OD1 ASP A 19 -6.797 2.930 -8.589 1.00 3.29 O ATOM 289 OD2 ASP A 19 -4.733 2.984 -9.295 1.00 2.81 O ATOM 0 H ASP A 19 -3.812 1.888 -6.753 1.00 0.76 H new ATOM 0 HA ASP A 19 -6.663 1.494 -6.583 1.00 0.72 H new ATOM 0 HB2 ASP A 19 -4.454 0.688 -8.532 1.00 0.71 H new ATOM 0 HB3 ASP A 19 -6.142 0.325 -8.837 1.00 0.71 H new ATOM 294 N LEU A 20 -4.870 -1.238 -6.429 1.00 0.62 N ATOM 295 CA LEU A 20 -4.962 -2.635 -5.940 1.00 0.64 C ATOM 296 C LEU A 20 -5.550 -2.637 -4.527 1.00 0.77 C ATOM 297 O LEU A 20 -6.547 -3.278 -4.273 1.00 0.91 O ATOM 298 CB LEU A 20 -3.569 -3.279 -5.932 1.00 0.60 C ATOM 299 CG LEU A 20 -3.619 -4.639 -5.209 1.00 0.60 C ATOM 300 CD1 LEU A 20 -4.742 -5.514 -5.793 1.00 0.77 C ATOM 301 CD2 LEU A 20 -2.279 -5.353 -5.393 1.00 0.62 C ATOM 0 H LEU A 20 -3.974 -0.970 -6.836 1.00 0.62 H new ATOM 0 HA LEU A 20 -5.609 -3.211 -6.602 1.00 0.64 H new ATOM 0 HB2 LEU A 20 -3.217 -3.415 -6.954 1.00 0.60 H new ATOM 0 HB3 LEU A 20 -2.858 -2.620 -5.434 1.00 0.60 H new ATOM 0 HG LEU A 20 -3.814 -4.472 -4.150 1.00 0.60 H new ATOM 0 HD11 LEU A 20 -4.765 -6.471 -5.273 1.00 0.77 H new ATOM 0 HD12 LEU A 20 -5.700 -5.009 -5.667 1.00 0.77 H new ATOM 0 HD13 LEU A 20 -4.558 -5.682 -6.854 1.00 0.77 H new ATOM 0 HD21 LEU A 20 -2.307 -6.316 -4.884 1.00 0.62 H new ATOM 0 HD22 LEU A 20 -2.093 -5.509 -6.456 1.00 0.62 H new ATOM 0 HD23 LEU A 20 -1.481 -4.743 -4.971 1.00 0.62 H new ATOM 313 N ALA A 21 -4.929 -1.910 -3.637 1.00 0.79 N ATOM 314 CA ALA A 21 -5.443 -1.859 -2.235 1.00 0.97 C ATOM 315 C ALA A 21 -6.879 -1.344 -2.233 1.00 1.00 C ATOM 316 O ALA A 21 -7.694 -1.773 -1.436 1.00 0.98 O ATOM 317 CB ALA A 21 -4.561 -0.933 -1.396 1.00 1.07 C ATOM 0 H ALA A 21 -4.094 -1.353 -3.817 1.00 0.79 H new ATOM 0 HA ALA A 21 -5.420 -2.861 -1.807 1.00 0.97 H new ATOM 0 HB1 ALA A 21 -4.939 -0.898 -0.374 1.00 1.07 H new ATOM 0 HB2 ALA A 21 -3.538 -1.310 -1.392 1.00 1.07 H new ATOM 0 HB3 ALA A 21 -4.577 0.070 -1.823 1.00 1.07 H new ATOM 323 N GLU A 22 -7.168 -0.422 -3.108 1.00 1.06 N ATOM 324 CA GLU A 22 -8.559 0.109 -3.167 1.00 1.15 C ATOM 325 C GLU A 22 -9.559 -1.057 -3.264 1.00 1.17 C ATOM 326 O GLU A 22 -10.531 -1.082 -2.538 1.00 1.10 O ATOM 327 CB GLU A 22 -8.672 1.039 -4.371 1.00 1.34 C ATOM 328 CG GLU A 22 -10.035 1.727 -4.395 1.00 1.39 C ATOM 329 CD GLU A 22 -9.820 3.168 -4.836 1.00 1.16 C ATOM 330 OE1 GLU A 22 -9.455 3.947 -3.975 1.00 1.84 O ATOM 331 OE2 GLU A 22 -9.918 3.395 -6.024 1.00 1.90 O ATOM 0 H GLU A 22 -6.512 -0.017 -3.776 1.00 1.06 H new ATOM 0 HA GLU A 22 -8.792 0.670 -2.262 1.00 1.15 H new ATOM 0 HB2 GLU A 22 -7.881 1.788 -4.334 1.00 1.34 H new ATOM 0 HB3 GLU A 22 -8.529 0.471 -5.290 1.00 1.34 H new ATOM 0 HG2 GLU A 22 -10.710 1.214 -5.080 1.00 1.39 H new ATOM 0 HG3 GLU A 22 -10.497 1.694 -3.408 1.00 1.39 H new ATOM 338 N LYS A 23 -9.309 -2.002 -4.147 1.00 1.34 N ATOM 339 CA LYS A 23 -10.253 -3.180 -4.263 1.00 1.49 C ATOM 340 C LYS A 23 -10.613 -3.689 -2.869 1.00 1.32 C ATOM 341 O LYS A 23 -11.765 -3.733 -2.490 1.00 1.30 O ATOM 342 CB LYS A 23 -9.586 -4.330 -5.057 1.00 1.85 C ATOM 343 CG LYS A 23 -10.485 -5.602 -5.091 1.00 2.82 C ATOM 344 CD LYS A 23 -10.130 -6.591 -3.942 1.00 4.64 C ATOM 345 CE LYS A 23 -10.654 -8.011 -4.274 1.00 5.89 C ATOM 346 NZ LYS A 23 -10.307 -9.009 -3.203 1.00 6.99 N ATOM 0 H LYS A 23 -8.511 -2.015 -4.782 1.00 1.34 H new ATOM 0 HA LYS A 23 -11.151 -2.853 -4.786 1.00 1.49 H new ATOM 0 HB2 LYS A 23 -9.384 -4.000 -6.076 1.00 1.85 H new ATOM 0 HB3 LYS A 23 -8.625 -4.575 -4.605 1.00 1.85 H new ATOM 0 HG2 LYS A 23 -11.532 -5.310 -5.009 1.00 2.82 H new ATOM 0 HG3 LYS A 23 -10.369 -6.104 -6.052 1.00 2.82 H new ATOM 0 HD2 LYS A 23 -9.050 -6.619 -3.798 1.00 4.64 H new ATOM 0 HD3 LYS A 23 -10.568 -6.244 -3.006 1.00 4.64 H new ATOM 0 HE2 LYS A 23 -11.736 -7.977 -4.400 1.00 5.89 H new ATOM 0 HE3 LYS A 23 -10.233 -8.339 -5.224 1.00 5.89 H new ATOM 0 HZ1 LYS A 23 -11.135 -9.606 -3.003 1.00 6.99 H new ATOM 0 HZ2 LYS A 23 -9.520 -9.606 -3.527 1.00 6.99 H new ATOM 0 HZ3 LYS A 23 -10.026 -8.506 -2.337 1.00 6.99 H new ATOM 360 N LEU A 24 -9.591 -4.092 -2.166 1.00 1.31 N ATOM 361 CA LEU A 24 -9.779 -4.603 -0.778 1.00 1.27 C ATOM 362 C LEU A 24 -10.712 -3.649 -0.051 1.00 1.13 C ATOM 363 O LEU A 24 -11.725 -4.043 0.498 1.00 1.19 O ATOM 364 CB LEU A 24 -8.415 -4.630 -0.076 1.00 1.32 C ATOM 365 CG LEU A 24 -7.490 -5.639 -0.771 1.00 1.57 C ATOM 366 CD1 LEU A 24 -6.053 -5.354 -0.337 1.00 1.57 C ATOM 367 CD2 LEU A 24 -7.867 -7.063 -0.345 1.00 2.03 C ATOM 0 H LEU A 24 -8.626 -4.089 -2.496 1.00 1.31 H new ATOM 0 HA LEU A 24 -10.202 -5.608 -0.783 1.00 1.27 H new ATOM 0 HB2 LEU A 24 -7.966 -3.637 -0.097 1.00 1.32 H new ATOM 0 HB3 LEU A 24 -8.541 -4.901 0.972 1.00 1.32 H new ATOM 0 HG LEU A 24 -7.588 -5.549 -1.853 1.00 1.57 H new ATOM 0 HD11 LEU A 24 -5.380 -6.062 -0.821 1.00 1.57 H new ATOM 0 HD12 LEU A 24 -5.781 -4.339 -0.625 1.00 1.57 H new ATOM 0 HD13 LEU A 24 -5.972 -5.458 0.745 1.00 1.57 H new ATOM 0 HD21 LEU A 24 -7.209 -7.777 -0.840 1.00 2.03 H new ATOM 0 HD22 LEU A 24 -7.761 -7.160 0.735 1.00 2.03 H new ATOM 0 HD23 LEU A 24 -8.900 -7.266 -0.627 1.00 2.03 H new ATOM 379 N SER A 25 -10.338 -2.404 -0.113 1.00 1.03 N ATOM 380 CA SER A 25 -11.137 -1.340 0.545 1.00 1.02 C ATOM 381 C SER A 25 -12.611 -1.387 0.100 1.00 1.05 C ATOM 382 O SER A 25 -13.496 -1.133 0.891 1.00 1.22 O ATOM 383 CB SER A 25 -10.515 0.011 0.186 1.00 1.01 C ATOM 384 OG SER A 25 -10.903 0.851 1.259 1.00 1.36 O ATOM 0 H SER A 25 -9.503 -2.076 -0.598 1.00 1.03 H new ATOM 0 HA SER A 25 -11.124 -1.491 1.624 1.00 1.02 H new ATOM 0 HB2 SER A 25 -9.430 -0.057 0.101 1.00 1.01 H new ATOM 0 HB3 SER A 25 -10.887 0.383 -0.769 1.00 1.01 H new ATOM 0 HG SER A 25 -10.507 0.521 2.092 1.00 1.36 H new ATOM 390 N ASN A 26 -12.843 -1.690 -1.153 1.00 1.01 N ATOM 391 CA ASN A 26 -14.258 -1.758 -1.657 1.00 1.09 C ATOM 392 C ASN A 26 -14.653 -3.233 -1.805 1.00 1.08 C ATOM 393 O ASN A 26 -15.301 -3.636 -2.753 1.00 1.53 O ATOM 394 CB ASN A 26 -14.343 -1.083 -3.028 1.00 1.17 C ATOM 395 CG ASN A 26 -15.810 -0.977 -3.465 1.00 1.29 C ATOM 396 OD1 ASN A 26 -16.302 -1.836 -4.300 1.00 1.82 O flip ATOM 397 ND2 ASN A 26 -16.531 -0.104 -3.041 1.00 2.02 N flip ATOM 0 H ASN A 26 -12.123 -1.892 -1.847 1.00 1.01 H new ATOM 0 HA ASN A 26 -14.925 -1.253 -0.959 1.00 1.09 H new ATOM 0 HB2 ASN A 26 -13.895 -0.090 -2.983 1.00 1.17 H new ATOM 0 HB3 ASN A 26 -13.776 -1.656 -3.762 1.00 1.17 H new ATOM 0 HD21 ASN A 26 -16.166 0.584 -2.382 1.00 2.02 H new ATOM 0 HD22 ASN A 26 -17.504 -0.055 -3.342 1.00 2.02 H new ATOM 404 N GLU A 27 -14.176 -4.003 -0.885 1.00 1.16 N ATOM 405 CA GLU A 27 -14.470 -5.462 -0.867 1.00 1.18 C ATOM 406 C GLU A 27 -14.942 -5.817 0.536 1.00 1.36 C ATOM 407 O GLU A 27 -15.979 -6.417 0.738 1.00 1.54 O ATOM 408 CB GLU A 27 -13.165 -6.206 -1.178 1.00 1.24 C ATOM 409 CG GLU A 27 -13.393 -7.724 -1.224 1.00 2.78 C ATOM 410 CD GLU A 27 -12.067 -8.478 -1.139 1.00 3.60 C ATOM 411 OE1 GLU A 27 -11.056 -7.830 -0.959 1.00 3.82 O ATOM 412 OE2 GLU A 27 -12.128 -9.680 -1.231 1.00 4.76 O ATOM 0 H GLU A 27 -13.579 -3.681 -0.123 1.00 1.16 H new ATOM 0 HA GLU A 27 -15.233 -5.733 -1.597 1.00 1.18 H new ATOM 0 HB2 GLU A 27 -12.767 -5.866 -2.134 1.00 1.24 H new ATOM 0 HB3 GLU A 27 -12.418 -5.970 -0.420 1.00 1.24 H new ATOM 0 HG2 GLU A 27 -14.040 -8.024 -0.399 1.00 2.78 H new ATOM 0 HG3 GLU A 27 -13.909 -7.990 -2.147 1.00 2.78 H new ATOM 419 N ARG A 28 -14.126 -5.392 1.455 1.00 1.37 N ATOM 420 CA ARG A 28 -14.347 -5.615 2.915 1.00 1.54 C ATOM 421 C ARG A 28 -14.323 -4.249 3.631 1.00 1.38 C ATOM 422 O ARG A 28 -14.140 -3.241 2.983 1.00 2.05 O ATOM 423 CB ARG A 28 -13.193 -6.499 3.401 1.00 1.67 C ATOM 424 CG ARG A 28 -11.877 -5.731 3.189 1.00 2.51 C ATOM 425 CD ARG A 28 -10.702 -6.688 3.087 1.00 2.27 C ATOM 426 NE ARG A 28 -10.911 -7.636 1.941 1.00 2.00 N ATOM 427 CZ ARG A 28 -10.784 -8.910 2.153 1.00 2.21 C ATOM 428 NH1 ARG A 28 -9.911 -9.282 3.049 1.00 2.79 N ATOM 429 NH2 ARG A 28 -11.498 -9.759 1.465 1.00 3.11 N ATOM 0 H ARG A 28 -13.273 -4.874 1.246 1.00 1.37 H new ATOM 0 HA ARG A 28 -15.305 -6.094 3.120 1.00 1.54 H new ATOM 0 HB2 ARG A 28 -13.322 -6.748 4.454 1.00 1.67 H new ATOM 0 HB3 ARG A 28 -13.177 -7.440 2.851 1.00 1.67 H new ATOM 0 HG2 ARG A 28 -11.943 -5.132 2.281 1.00 2.51 H new ATOM 0 HG3 ARG A 28 -11.717 -5.039 4.016 1.00 2.51 H new ATOM 0 HD2 ARG A 28 -9.778 -6.128 2.943 1.00 2.27 H new ATOM 0 HD3 ARG A 28 -10.595 -7.246 4.017 1.00 2.27 H new ATOM 0 HE ARG A 28 -11.148 -7.285 1.013 1.00 2.00 H new ATOM 0 HH11 ARG A 28 -9.363 -8.582 3.549 1.00 2.79 H new ATOM 0 HH12 ARG A 28 -9.777 -10.273 3.249 1.00 2.79 H new ATOM 0 HH21 ARG A 28 -12.155 -9.421 0.762 1.00 3.11 H new ATOM 0 HH22 ARG A 28 -11.399 -10.761 1.631 1.00 3.11 H new ATOM 443 N ASP A 29 -14.469 -4.241 4.937 1.00 1.55 N ATOM 444 CA ASP A 29 -14.458 -2.941 5.690 1.00 1.48 C ATOM 445 C ASP A 29 -13.261 -2.881 6.652 1.00 1.30 C ATOM 446 O ASP A 29 -13.284 -2.189 7.653 1.00 1.62 O ATOM 447 CB ASP A 29 -15.774 -2.817 6.479 1.00 2.01 C ATOM 448 CG ASP A 29 -15.952 -4.026 7.412 1.00 3.23 C ATOM 449 OD1 ASP A 29 -16.063 -5.116 6.869 1.00 3.58 O ATOM 450 OD2 ASP A 29 -16.000 -3.795 8.608 1.00 4.62 O ATOM 0 H ASP A 29 -14.595 -5.074 5.513 1.00 1.55 H new ATOM 0 HA ASP A 29 -14.366 -2.115 4.984 1.00 1.48 H new ATOM 0 HB2 ASP A 29 -15.771 -1.896 7.062 1.00 2.01 H new ATOM 0 HB3 ASP A 29 -16.615 -2.754 5.789 1.00 2.01 H new ATOM 455 N ASP A 30 -12.216 -3.580 6.293 1.00 1.19 N ATOM 456 CA ASP A 30 -10.994 -3.595 7.159 1.00 1.13 C ATOM 457 C ASP A 30 -9.746 -3.068 6.433 1.00 0.96 C ATOM 458 O ASP A 30 -8.739 -2.804 7.075 1.00 1.28 O ATOM 459 CB ASP A 30 -10.725 -5.043 7.625 1.00 1.36 C ATOM 460 CG ASP A 30 -10.402 -5.963 6.442 1.00 2.05 C ATOM 461 OD1 ASP A 30 -9.296 -5.845 5.925 1.00 2.57 O ATOM 462 OD2 ASP A 30 -11.289 -6.728 6.105 1.00 3.06 O ATOM 0 H ASP A 30 -12.153 -4.139 5.442 1.00 1.19 H new ATOM 0 HA ASP A 30 -11.186 -2.935 8.005 1.00 1.13 H new ATOM 0 HB2 ASP A 30 -9.894 -5.051 8.331 1.00 1.36 H new ATOM 0 HB3 ASP A 30 -11.598 -5.424 8.156 1.00 1.36 H new ATOM 467 N PHE A 31 -9.834 -2.836 5.140 1.00 0.71 N ATOM 468 CA PHE A 31 -8.608 -2.384 4.401 1.00 0.60 C ATOM 469 C PHE A 31 -8.624 -0.916 3.948 1.00 0.65 C ATOM 470 O PHE A 31 -9.570 -0.451 3.333 1.00 0.87 O ATOM 471 CB PHE A 31 -8.467 -3.259 3.155 1.00 0.59 C ATOM 472 CG PHE A 31 -6.987 -3.462 2.838 1.00 0.56 C ATOM 473 CD1 PHE A 31 -6.300 -2.556 2.050 1.00 0.93 C ATOM 474 CD2 PHE A 31 -6.308 -4.541 3.380 1.00 0.87 C ATOM 475 CE1 PHE A 31 -4.951 -2.724 1.818 1.00 1.24 C ATOM 476 CE2 PHE A 31 -4.959 -4.706 3.142 1.00 1.26 C ATOM 477 CZ PHE A 31 -4.284 -3.801 2.363 1.00 1.34 C ATOM 0 H PHE A 31 -10.679 -2.937 4.577 1.00 0.71 H new ATOM 0 HA PHE A 31 -7.776 -2.477 5.100 1.00 0.60 H new ATOM 0 HB2 PHE A 31 -8.950 -4.222 3.318 1.00 0.59 H new ATOM 0 HB3 PHE A 31 -8.970 -2.789 2.309 1.00 0.59 H new ATOM 0 HD1 PHE A 31 -6.821 -1.716 1.616 1.00 0.93 H new ATOM 0 HD2 PHE A 31 -6.837 -5.257 3.992 1.00 0.87 H new ATOM 0 HE1 PHE A 31 -4.416 -2.011 1.208 1.00 1.24 H new ATOM 0 HE2 PHE A 31 -4.434 -5.548 3.569 1.00 1.26 H new ATOM 0 HZ PHE A 31 -3.228 -3.932 2.176 1.00 1.34 H new ATOM 487 N GLN A 32 -7.548 -0.219 4.259 1.00 0.74 N ATOM 488 CA GLN A 32 -7.420 1.210 3.838 1.00 0.88 C ATOM 489 C GLN A 32 -5.977 1.433 3.356 1.00 0.86 C ATOM 490 O GLN A 32 -5.068 0.741 3.803 1.00 0.90 O ATOM 491 CB GLN A 32 -7.726 2.158 5.017 1.00 1.04 C ATOM 492 CG GLN A 32 -9.219 2.078 5.414 1.00 1.34 C ATOM 493 CD GLN A 32 -9.543 0.787 6.180 1.00 2.17 C ATOM 494 OE1 GLN A 32 -8.580 0.045 6.663 1.00 3.18 O flip ATOM 495 NE2 GLN A 32 -10.688 0.444 6.361 1.00 3.58 N flip ATOM 0 H GLN A 32 -6.755 -0.584 4.787 1.00 0.74 H new ATOM 0 HA GLN A 32 -8.132 1.424 3.041 1.00 0.88 H new ATOM 0 HB2 GLN A 32 -7.103 1.895 5.872 1.00 1.04 H new ATOM 0 HB3 GLN A 32 -7.473 3.182 4.741 1.00 1.04 H new ATOM 0 HG2 GLN A 32 -9.477 2.939 6.030 1.00 1.34 H new ATOM 0 HG3 GLN A 32 -9.836 2.132 4.517 1.00 1.34 H new ATOM 0 HE21 GLN A 32 -11.454 1.008 5.993 1.00 3.58 H new ATOM 0 HE22 GLN A 32 -10.888 -0.410 6.882 1.00 3.58 H new ATOM 504 N TYR A 33 -5.766 2.385 2.473 1.00 0.94 N ATOM 505 CA TYR A 33 -4.370 2.644 1.983 1.00 0.96 C ATOM 506 C TYR A 33 -3.983 4.106 2.250 1.00 0.96 C ATOM 507 O TYR A 33 -4.844 4.949 2.417 1.00 1.01 O ATOM 508 CB TYR A 33 -4.263 2.310 0.480 1.00 1.02 C ATOM 509 CG TYR A 33 -5.176 3.199 -0.383 1.00 0.83 C ATOM 510 CD1 TYR A 33 -6.483 2.829 -0.657 1.00 0.87 C ATOM 511 CD2 TYR A 33 -4.685 4.361 -0.945 1.00 0.90 C ATOM 512 CE1 TYR A 33 -7.271 3.606 -1.487 1.00 0.93 C ATOM 513 CE2 TYR A 33 -5.478 5.131 -1.768 1.00 0.96 C ATOM 514 CZ TYR A 33 -6.770 4.763 -2.048 1.00 0.95 C ATOM 515 OH TYR A 33 -7.530 5.527 -2.906 1.00 1.16 O ATOM 0 H TYR A 33 -6.488 2.986 2.075 1.00 0.94 H new ATOM 0 HA TYR A 33 -3.676 2.001 2.524 1.00 0.96 H new ATOM 0 HB2 TYR A 33 -3.229 2.432 0.156 1.00 1.02 H new ATOM 0 HB3 TYR A 33 -4.525 1.264 0.323 1.00 1.02 H new ATOM 0 HD1 TYR A 33 -6.889 1.929 -0.220 1.00 0.87 H new ATOM 0 HD2 TYR A 33 -3.671 4.669 -0.738 1.00 0.90 H new ATOM 0 HE1 TYR A 33 -8.287 3.305 -1.698 1.00 0.93 H new ATOM 0 HE2 TYR A 33 -5.077 6.037 -2.199 1.00 0.96 H new ATOM 0 HH TYR A 33 -8.277 4.992 -3.246 1.00 1.16 H new ATOM 525 N GLN A 34 -2.700 4.354 2.332 1.00 0.95 N ATOM 526 CA GLN A 34 -2.193 5.734 2.606 1.00 1.01 C ATOM 527 C GLN A 34 -1.110 6.107 1.581 1.00 0.89 C ATOM 528 O GLN A 34 -0.076 5.473 1.538 1.00 1.06 O ATOM 529 CB GLN A 34 -1.577 5.764 4.022 1.00 1.32 C ATOM 530 CG GLN A 34 -2.612 5.388 5.102 1.00 1.85 C ATOM 531 CD GLN A 34 -2.868 3.865 5.131 1.00 3.49 C ATOM 532 OE1 GLN A 34 -1.963 3.072 5.273 1.00 4.70 O ATOM 533 NE2 GLN A 34 -4.085 3.413 5.020 1.00 4.31 N ATOM 0 H GLN A 34 -1.972 3.649 2.219 1.00 0.95 H new ATOM 0 HA GLN A 34 -3.016 6.445 2.534 1.00 1.01 H new ATOM 0 HB2 GLN A 34 -0.736 5.072 4.068 1.00 1.32 H new ATOM 0 HB3 GLN A 34 -1.183 6.759 4.226 1.00 1.32 H new ATOM 0 HG2 GLN A 34 -2.257 5.718 6.079 1.00 1.85 H new ATOM 0 HG3 GLN A 34 -3.548 5.912 4.909 1.00 1.85 H new ATOM 0 HE21 GLN A 34 -4.862 4.063 4.900 1.00 4.31 H new ATOM 0 HE22 GLN A 34 -4.261 2.409 5.053 1.00 4.31 H new ATOM 542 N TYR A 35 -1.347 7.130 0.802 1.00 0.74 N ATOM 543 CA TYR A 35 -0.328 7.537 -0.223 1.00 0.72 C ATOM 544 C TYR A 35 0.348 8.836 0.224 1.00 0.80 C ATOM 545 O TYR A 35 -0.283 9.873 0.275 1.00 1.05 O ATOM 546 CB TYR A 35 -1.061 7.735 -1.557 1.00 0.69 C ATOM 547 CG TYR A 35 -0.177 8.364 -2.653 1.00 0.81 C ATOM 548 CD1 TYR A 35 1.208 8.414 -2.570 1.00 1.43 C ATOM 549 CD2 TYR A 35 -0.789 8.908 -3.764 1.00 1.92 C ATOM 550 CE1 TYR A 35 1.946 9.005 -3.576 1.00 1.60 C ATOM 551 CE2 TYR A 35 -0.048 9.498 -4.764 1.00 2.23 C ATOM 552 CZ TYR A 35 1.322 9.555 -4.677 1.00 1.59 C ATOM 553 OH TYR A 35 2.053 10.185 -5.660 1.00 2.10 O ATOM 0 H TYR A 35 -2.193 7.700 0.827 1.00 0.74 H new ATOM 0 HA TYR A 35 0.443 6.775 -0.337 1.00 0.72 H new ATOM 0 HB2 TYR A 35 -1.430 6.771 -1.907 1.00 0.69 H new ATOM 0 HB3 TYR A 35 -1.932 8.370 -1.394 1.00 0.69 H new ATOM 0 HD1 TYR A 35 1.711 7.988 -1.714 1.00 1.43 H new ATOM 0 HD2 TYR A 35 -1.865 8.871 -3.851 1.00 1.92 H new ATOM 0 HE1 TYR A 35 3.023 9.037 -3.500 1.00 1.60 H new ATOM 0 HE2 TYR A 35 -0.548 9.919 -5.624 1.00 2.23 H new ATOM 0 HH TYR A 35 1.449 10.511 -6.359 1.00 2.10 H new ATOM 563 N VAL A 36 1.622 8.735 0.543 1.00 0.73 N ATOM 564 CA VAL A 36 2.392 9.931 1.013 1.00 0.85 C ATOM 565 C VAL A 36 3.623 10.147 0.103 1.00 0.80 C ATOM 566 O VAL A 36 4.085 9.202 -0.523 1.00 0.77 O ATOM 567 CB VAL A 36 2.836 9.646 2.467 1.00 0.93 C ATOM 568 CG1 VAL A 36 3.120 10.952 3.205 1.00 1.60 C ATOM 569 CG2 VAL A 36 1.730 8.886 3.223 1.00 1.18 C ATOM 0 H VAL A 36 2.161 7.870 0.497 1.00 0.73 H new ATOM 0 HA VAL A 36 1.782 10.834 0.973 1.00 0.85 H new ATOM 0 HB VAL A 36 3.742 9.042 2.429 1.00 0.93 H new ATOM 0 HG11 VAL A 36 3.431 10.733 4.226 1.00 1.60 H new ATOM 0 HG12 VAL A 36 3.914 11.494 2.692 1.00 1.60 H new ATOM 0 HG13 VAL A 36 2.217 11.563 3.224 1.00 1.60 H new ATOM 0 HG21 VAL A 36 2.055 8.692 4.245 1.00 1.18 H new ATOM 0 HG22 VAL A 36 0.821 9.488 3.240 1.00 1.18 H new ATOM 0 HG23 VAL A 36 1.530 7.940 2.720 1.00 1.18 H new ATOM 579 N ASP A 37 4.135 11.364 0.047 1.00 0.86 N ATOM 580 CA ASP A 37 5.345 11.651 -0.814 1.00 0.85 C ATOM 581 C ASP A 37 6.491 12.018 0.137 1.00 0.78 C ATOM 582 O ASP A 37 6.326 12.819 1.044 1.00 0.90 O ATOM 583 CB ASP A 37 5.017 12.800 -1.805 1.00 0.98 C ATOM 584 CG ASP A 37 6.249 13.319 -2.579 1.00 1.26 C ATOM 585 OD1 ASP A 37 7.059 13.990 -1.958 1.00 1.78 O ATOM 586 OD2 ASP A 37 6.293 13.066 -3.776 1.00 2.36 O ATOM 0 H ASP A 37 3.770 12.168 0.557 1.00 0.86 H new ATOM 0 HA ASP A 37 5.633 10.789 -1.415 1.00 0.85 H new ATOM 0 HB2 ASP A 37 4.270 12.451 -2.519 1.00 0.98 H new ATOM 0 HB3 ASP A 37 4.569 13.627 -1.254 1.00 0.98 H new ATOM 591 N ILE A 38 7.617 11.399 -0.083 1.00 0.69 N ATOM 592 CA ILE A 38 8.795 11.639 0.799 1.00 0.68 C ATOM 593 C ILE A 38 9.094 13.120 1.066 1.00 0.69 C ATOM 594 O ILE A 38 9.419 13.478 2.180 1.00 0.74 O ATOM 595 CB ILE A 38 10.019 10.952 0.180 1.00 0.79 C ATOM 596 CG1 ILE A 38 10.331 11.598 -1.181 1.00 1.00 C ATOM 597 CG2 ILE A 38 9.707 9.456 -0.020 1.00 0.88 C ATOM 598 CD1 ILE A 38 11.426 10.806 -1.906 1.00 1.18 C ATOM 0 H ILE A 38 7.774 10.733 -0.840 1.00 0.69 H new ATOM 0 HA ILE A 38 8.554 11.216 1.774 1.00 0.68 H new ATOM 0 HB ILE A 38 10.880 11.063 0.839 1.00 0.79 H new ATOM 0 HG12 ILE A 38 9.429 11.628 -1.792 1.00 1.00 H new ATOM 0 HG13 ILE A 38 10.653 12.629 -1.037 1.00 1.00 H new ATOM 0 HG21 ILE A 38 10.572 8.960 -0.460 1.00 0.88 H new ATOM 0 HG22 ILE A 38 9.478 9.000 0.943 1.00 0.88 H new ATOM 0 HG23 ILE A 38 8.850 9.349 -0.685 1.00 0.88 H new ATOM 0 HD11 ILE A 38 11.637 11.274 -2.868 1.00 1.18 H new ATOM 0 HD12 ILE A 38 12.332 10.798 -1.299 1.00 1.18 H new ATOM 0 HD13 ILE A 38 11.089 9.782 -2.067 1.00 1.18 H new ATOM 610 N ARG A 39 8.970 13.966 0.084 1.00 0.87 N ATOM 611 CA ARG A 39 9.283 15.396 0.361 1.00 1.00 C ATOM 612 C ARG A 39 8.033 16.063 0.917 1.00 1.02 C ATOM 613 O ARG A 39 8.128 16.818 1.868 1.00 1.37 O ATOM 614 CB ARG A 39 9.751 16.104 -0.917 1.00 1.43 C ATOM 615 CG ARG A 39 10.170 17.551 -0.572 1.00 1.69 C ATOM 616 CD ARG A 39 9.234 18.557 -1.256 1.00 1.92 C ATOM 617 NE ARG A 39 7.814 18.197 -0.957 1.00 2.83 N ATOM 618 CZ ARG A 39 7.039 19.032 -0.329 1.00 4.08 C ATOM 619 NH1 ARG A 39 7.071 19.052 0.971 1.00 5.03 N ATOM 620 NH2 ARG A 39 6.240 19.782 -1.029 1.00 5.04 N ATOM 0 H ARG A 39 8.676 13.743 -0.867 1.00 0.87 H new ATOM 0 HA ARG A 39 10.092 15.463 1.089 1.00 1.00 H new ATOM 0 HB2 ARG A 39 10.589 15.566 -1.359 1.00 1.43 H new ATOM 0 HB3 ARG A 39 8.951 16.111 -1.657 1.00 1.43 H new ATOM 0 HG2 ARG A 39 10.144 17.696 0.508 1.00 1.69 H new ATOM 0 HG3 ARG A 39 11.197 17.725 -0.892 1.00 1.69 H new ATOM 0 HD2 ARG A 39 9.447 19.566 -0.903 1.00 1.92 H new ATOM 0 HD3 ARG A 39 9.403 18.553 -2.333 1.00 1.92 H new ATOM 0 HE ARG A 39 7.450 17.290 -1.248 1.00 2.83 H new ATOM 0 HH11 ARG A 39 7.694 18.422 1.476 1.00 5.03 H new ATOM 0 HH12 ARG A 39 6.473 19.698 1.486 1.00 5.03 H new ATOM 0 HH21 ARG A 39 6.231 19.707 -2.046 1.00 5.04 H new ATOM 0 HH22 ARG A 39 5.622 20.445 -0.561 1.00 5.04 H new ATOM 634 N ALA A 40 6.907 15.802 0.295 1.00 1.24 N ATOM 635 CA ALA A 40 5.612 16.392 0.776 1.00 1.47 C ATOM 636 C ALA A 40 5.590 16.490 2.304 1.00 1.48 C ATOM 637 O ALA A 40 5.485 17.585 2.840 1.00 1.73 O ATOM 638 CB ALA A 40 4.455 15.519 0.303 1.00 1.62 C ATOM 0 H ALA A 40 6.827 15.204 -0.528 1.00 1.24 H new ATOM 0 HA ALA A 40 5.513 17.397 0.366 1.00 1.47 H new ATOM 0 HB1 ALA A 40 3.513 15.944 0.650 1.00 1.62 H new ATOM 0 HB2 ALA A 40 4.454 15.475 -0.786 1.00 1.62 H new ATOM 0 HB3 ALA A 40 4.570 14.513 0.706 1.00 1.62 H new ATOM 644 N GLU A 41 5.781 15.364 2.958 1.00 1.33 N ATOM 645 CA GLU A 41 5.765 15.363 4.453 1.00 1.58 C ATOM 646 C GLU A 41 7.192 15.224 5.020 1.00 1.34 C ATOM 647 O GLU A 41 7.429 14.479 5.948 1.00 1.89 O ATOM 648 CB GLU A 41 4.878 14.198 4.939 1.00 2.01 C ATOM 649 CG GLU A 41 3.380 14.550 4.805 1.00 2.69 C ATOM 650 CD GLU A 41 2.979 14.786 3.341 1.00 4.44 C ATOM 651 OE1 GLU A 41 3.203 13.880 2.556 1.00 4.90 O ATOM 652 OE2 GLU A 41 2.461 15.866 3.094 1.00 5.74 O ATOM 0 H GLU A 41 5.945 14.456 2.523 1.00 1.33 H new ATOM 0 HA GLU A 41 5.360 16.310 4.809 1.00 1.58 H new ATOM 0 HB2 GLU A 41 5.098 13.302 4.359 1.00 2.01 H new ATOM 0 HB3 GLU A 41 5.110 13.969 5.979 1.00 2.01 H new ATOM 0 HG2 GLU A 41 2.778 13.742 5.221 1.00 2.69 H new ATOM 0 HG3 GLU A 41 3.163 15.444 5.390 1.00 2.69 H new ATOM 659 N GLY A 42 8.092 15.977 4.434 1.00 1.59 N ATOM 660 CA GLY A 42 9.538 16.012 4.847 1.00 1.43 C ATOM 661 C GLY A 42 10.022 14.758 5.579 1.00 1.60 C ATOM 662 O GLY A 42 10.378 14.825 6.742 1.00 2.00 O ATOM 0 H GLY A 42 7.876 16.596 3.653 1.00 1.59 H new ATOM 0 HA2 GLY A 42 10.153 16.158 3.959 1.00 1.43 H new ATOM 0 HA3 GLY A 42 9.698 16.877 5.491 1.00 1.43 H new ATOM 666 N ILE A 43 10.086 13.667 4.859 1.00 1.39 N ATOM 667 CA ILE A 43 10.553 12.387 5.461 1.00 1.67 C ATOM 668 C ILE A 43 12.008 12.207 5.021 1.00 1.83 C ATOM 669 O ILE A 43 12.324 12.490 3.874 1.00 1.68 O ATOM 670 CB ILE A 43 9.679 11.241 4.917 1.00 1.46 C ATOM 671 CG1 ILE A 43 8.199 11.642 5.070 1.00 1.61 C ATOM 672 CG2 ILE A 43 9.952 9.951 5.708 1.00 1.91 C ATOM 673 CD1 ILE A 43 7.281 10.570 4.475 1.00 1.56 C ATOM 0 H ILE A 43 9.832 13.610 3.873 1.00 1.39 H new ATOM 0 HA ILE A 43 10.480 12.389 6.549 1.00 1.67 H new ATOM 0 HB ILE A 43 9.913 11.062 3.868 1.00 1.46 H new ATOM 0 HG12 ILE A 43 7.963 11.785 6.125 1.00 1.61 H new ATOM 0 HG13 ILE A 43 8.023 12.596 4.572 1.00 1.61 H new ATOM 0 HG21 ILE A 43 9.330 9.146 5.317 1.00 1.91 H new ATOM 0 HG22 ILE A 43 11.003 9.679 5.609 1.00 1.91 H new ATOM 0 HG23 ILE A 43 9.717 10.113 6.760 1.00 1.91 H new ATOM 0 HD11 ILE A 43 6.241 10.874 4.594 1.00 1.56 H new ATOM 0 HD12 ILE A 43 7.504 10.448 3.415 1.00 1.56 H new ATOM 0 HD13 ILE A 43 7.444 9.624 4.992 1.00 1.56 H new ATOM 685 N THR A 44 12.852 11.734 5.903 1.00 2.28 N ATOM 686 CA THR A 44 14.288 11.570 5.530 1.00 2.60 C ATOM 687 C THR A 44 14.630 10.098 5.277 1.00 2.63 C ATOM 688 O THR A 44 13.859 9.200 5.586 1.00 2.76 O ATOM 689 CB THR A 44 15.150 12.125 6.673 1.00 3.08 C ATOM 690 OG1 THR A 44 14.809 11.355 7.822 1.00 3.27 O ATOM 691 CG2 THR A 44 14.762 13.567 7.035 1.00 3.10 C ATOM 0 H THR A 44 12.612 11.457 6.855 1.00 2.28 H new ATOM 0 HA THR A 44 14.486 12.115 4.607 1.00 2.60 H new ATOM 0 HB THR A 44 16.198 12.089 6.377 1.00 3.08 H new ATOM 0 HG1 THR A 44 15.624 11.128 8.317 1.00 3.27 H new ATOM 0 HG21 THR A 44 15.396 13.921 7.848 1.00 3.10 H new ATOM 0 HG22 THR A 44 14.895 14.209 6.164 1.00 3.10 H new ATOM 0 HG23 THR A 44 13.719 13.595 7.350 1.00 3.10 H new ATOM 699 N LYS A 45 15.801 9.850 4.749 1.00 2.69 N ATOM 700 CA LYS A 45 16.152 8.431 4.475 1.00 2.77 C ATOM 701 C LYS A 45 16.403 7.648 5.758 1.00 2.83 C ATOM 702 O LYS A 45 16.079 6.477 5.791 1.00 2.66 O ATOM 703 CB LYS A 45 17.381 8.346 3.564 1.00 2.94 C ATOM 704 CG LYS A 45 17.021 8.804 2.136 1.00 3.08 C ATOM 705 CD LYS A 45 15.845 7.999 1.529 1.00 3.91 C ATOM 706 CE LYS A 45 16.177 6.503 1.377 1.00 4.27 C ATOM 707 NZ LYS A 45 16.187 5.783 2.692 1.00 5.01 N ATOM 0 H LYS A 45 16.506 10.545 4.504 1.00 2.69 H new ATOM 0 HA LYS A 45 15.297 7.981 3.970 1.00 2.77 H new ATOM 0 HB2 LYS A 45 18.181 8.970 3.962 1.00 2.94 H new ATOM 0 HB3 LYS A 45 17.755 7.323 3.542 1.00 2.94 H new ATOM 0 HG2 LYS A 45 16.761 9.862 2.153 1.00 3.08 H new ATOM 0 HG3 LYS A 45 17.896 8.701 1.494 1.00 3.08 H new ATOM 0 HD2 LYS A 45 14.966 8.111 2.163 1.00 3.91 H new ATOM 0 HD3 LYS A 45 15.590 8.413 0.554 1.00 3.91 H new ATOM 0 HE2 LYS A 45 15.446 6.037 0.716 1.00 4.27 H new ATOM 0 HE3 LYS A 45 17.151 6.397 0.900 1.00 4.27 H new ATOM 0 HZ1 LYS A 45 17.128 5.373 2.856 1.00 5.01 H new ATOM 0 HZ2 LYS A 45 15.963 6.452 3.456 1.00 5.01 H new ATOM 0 HZ3 LYS A 45 15.476 5.024 2.678 1.00 5.01 H new ATOM 721 N GLU A 46 16.976 8.272 6.762 1.00 3.09 N ATOM 722 CA GLU A 46 17.216 7.529 8.036 1.00 3.19 C ATOM 723 C GLU A 46 15.849 7.017 8.520 1.00 2.85 C ATOM 724 O GLU A 46 15.647 5.832 8.707 1.00 2.71 O ATOM 725 CB GLU A 46 17.821 8.467 9.104 1.00 3.59 C ATOM 726 CG GLU A 46 18.930 9.370 8.503 1.00 3.95 C ATOM 727 CD GLU A 46 18.610 10.844 8.796 1.00 5.47 C ATOM 728 OE1 GLU A 46 17.466 11.192 8.543 1.00 5.90 O ATOM 729 OE2 GLU A 46 19.517 11.535 9.244 1.00 6.55 O ATOM 0 H GLU A 46 17.282 9.245 6.754 1.00 3.09 H new ATOM 0 HA GLU A 46 17.915 6.709 7.873 1.00 3.19 H new ATOM 0 HB2 GLU A 46 17.035 9.090 9.531 1.00 3.59 H new ATOM 0 HB3 GLU A 46 18.235 7.873 9.919 1.00 3.59 H new ATOM 0 HG2 GLU A 46 19.898 9.106 8.929 1.00 3.95 H new ATOM 0 HG3 GLU A 46 19.000 9.210 7.427 1.00 3.95 H new ATOM 736 N ASP A 47 14.924 7.943 8.661 1.00 2.75 N ATOM 737 CA ASP A 47 13.533 7.593 9.121 1.00 2.53 C ATOM 738 C ASP A 47 12.955 6.406 8.330 1.00 2.24 C ATOM 739 O ASP A 47 12.345 5.504 8.890 1.00 2.35 O ATOM 740 CB ASP A 47 12.649 8.821 8.905 1.00 2.33 C ATOM 741 CG ASP A 47 11.194 8.497 9.239 1.00 2.21 C ATOM 742 OD1 ASP A 47 10.901 8.437 10.422 1.00 2.85 O ATOM 743 OD2 ASP A 47 10.457 8.244 8.302 1.00 2.40 O ATOM 0 H ASP A 47 15.073 8.935 8.476 1.00 2.75 H new ATOM 0 HA ASP A 47 13.566 7.304 10.171 1.00 2.53 H new ATOM 0 HB2 ASP A 47 12.998 9.642 9.531 1.00 2.33 H new ATOM 0 HB3 ASP A 47 12.725 9.154 7.870 1.00 2.33 H new ATOM 748 N LEU A 48 13.081 6.498 7.029 1.00 2.01 N ATOM 749 CA LEU A 48 12.579 5.412 6.129 1.00 1.76 C ATOM 750 C LEU A 48 13.358 4.115 6.358 1.00 1.86 C ATOM 751 O LEU A 48 12.778 3.060 6.497 1.00 1.72 O ATOM 752 CB LEU A 48 12.738 5.864 4.671 1.00 1.74 C ATOM 753 CG LEU A 48 11.371 6.283 4.101 1.00 1.46 C ATOM 754 CD1 LEU A 48 11.576 7.053 2.792 1.00 1.61 C ATOM 755 CD2 LEU A 48 10.535 5.022 3.819 1.00 1.27 C ATOM 0 H LEU A 48 13.514 7.286 6.547 1.00 2.01 H new ATOM 0 HA LEU A 48 11.529 5.221 6.350 1.00 1.76 H new ATOM 0 HB2 LEU A 48 13.437 6.698 4.614 1.00 1.74 H new ATOM 0 HB3 LEU A 48 13.158 5.055 4.074 1.00 1.74 H new ATOM 0 HG LEU A 48 10.855 6.918 4.821 1.00 1.46 H new ATOM 0 HD11 LEU A 48 10.608 7.349 2.389 1.00 1.61 H new ATOM 0 HD12 LEU A 48 12.177 7.942 2.983 1.00 1.61 H new ATOM 0 HD13 LEU A 48 12.089 6.416 2.072 1.00 1.61 H new ATOM 0 HD21 LEU A 48 9.565 5.311 3.415 1.00 1.27 H new ATOM 0 HD22 LEU A 48 11.056 4.394 3.097 1.00 1.27 H new ATOM 0 HD23 LEU A 48 10.391 4.466 4.746 1.00 1.27 H new ATOM 767 N GLN A 49 14.658 4.199 6.342 1.00 2.09 N ATOM 768 CA GLN A 49 15.475 2.972 6.587 1.00 2.26 C ATOM 769 C GLN A 49 14.979 2.344 7.894 1.00 2.27 C ATOM 770 O GLN A 49 14.781 1.150 7.997 1.00 2.25 O ATOM 771 CB GLN A 49 16.942 3.385 6.714 1.00 2.55 C ATOM 772 CG GLN A 49 17.820 2.148 6.912 1.00 3.01 C ATOM 773 CD GLN A 49 19.265 2.609 7.069 1.00 3.59 C ATOM 774 OE1 GLN A 49 19.879 3.101 6.145 1.00 3.64 O ATOM 775 NE2 GLN A 49 19.834 2.495 8.228 1.00 4.66 N ATOM 0 H GLN A 49 15.189 5.053 6.172 1.00 2.09 H new ATOM 0 HA GLN A 49 15.381 2.253 5.773 1.00 2.26 H new ATOM 0 HB2 GLN A 49 17.255 3.924 5.820 1.00 2.55 H new ATOM 0 HB3 GLN A 49 17.065 4.066 7.556 1.00 2.55 H new ATOM 0 HG2 GLN A 49 17.500 1.592 7.794 1.00 3.01 H new ATOM 0 HG3 GLN A 49 17.726 1.475 6.060 1.00 3.01 H new ATOM 0 HE21 GLN A 49 19.323 2.082 9.009 1.00 4.66 H new ATOM 0 HE22 GLN A 49 20.793 2.818 8.360 1.00 4.66 H new ATOM 784 N GLN A 50 14.809 3.209 8.859 1.00 2.35 N ATOM 785 CA GLN A 50 14.311 2.830 10.194 1.00 2.48 C ATOM 786 C GLN A 50 12.957 2.126 10.100 1.00 2.24 C ATOM 787 O GLN A 50 12.572 1.421 11.010 1.00 2.67 O ATOM 788 CB GLN A 50 14.166 4.124 10.981 1.00 2.61 C ATOM 789 CG GLN A 50 15.427 4.431 11.790 1.00 2.44 C ATOM 790 CD GLN A 50 15.341 3.798 13.179 1.00 3.09 C ATOM 791 OE1 GLN A 50 14.684 2.688 13.367 1.00 3.77 O flip ATOM 792 NE2 GLN A 50 15.892 4.312 14.122 1.00 4.01 N flip ATOM 0 H GLN A 50 15.007 4.205 8.760 1.00 2.35 H new ATOM 0 HA GLN A 50 15.000 2.137 10.676 1.00 2.48 H new ATOM 0 HB2 GLN A 50 13.962 4.947 10.296 1.00 2.61 H new ATOM 0 HB3 GLN A 50 13.311 4.049 11.652 1.00 2.61 H new ATOM 0 HG2 GLN A 50 16.304 4.052 11.265 1.00 2.44 H new ATOM 0 HG3 GLN A 50 15.553 5.510 11.883 1.00 2.44 H new ATOM 0 HE21 GLN A 50 16.412 5.181 13.998 1.00 4.01 H new ATOM 0 HE22 GLN A 50 15.838 3.878 15.043 1.00 4.01 H new ATOM 801 N LYS A 51 12.248 2.372 9.031 1.00 1.68 N ATOM 802 CA LYS A 51 10.908 1.730 8.849 1.00 1.50 C ATOM 803 C LYS A 51 11.018 0.475 7.971 1.00 1.20 C ATOM 804 O LYS A 51 10.256 -0.454 8.136 1.00 1.18 O ATOM 805 CB LYS A 51 9.956 2.746 8.188 1.00 1.54 C ATOM 806 CG LYS A 51 9.002 3.324 9.252 1.00 2.14 C ATOM 807 CD LYS A 51 8.203 4.509 8.679 1.00 2.07 C ATOM 808 CE LYS A 51 9.130 5.713 8.462 1.00 1.77 C ATOM 809 NZ LYS A 51 9.757 6.148 9.743 1.00 2.35 N ATOM 0 H LYS A 51 12.537 2.990 8.273 1.00 1.68 H new ATOM 0 HA LYS A 51 10.521 1.430 9.823 1.00 1.50 H new ATOM 0 HB2 LYS A 51 10.529 3.549 7.724 1.00 1.54 H new ATOM 0 HB3 LYS A 51 9.384 2.263 7.396 1.00 1.54 H new ATOM 0 HG2 LYS A 51 8.317 2.548 9.594 1.00 2.14 H new ATOM 0 HG3 LYS A 51 9.573 3.650 10.121 1.00 2.14 H new ATOM 0 HD2 LYS A 51 7.739 4.223 7.735 1.00 2.07 H new ATOM 0 HD3 LYS A 51 7.397 4.779 9.362 1.00 2.07 H new ATOM 0 HE2 LYS A 51 9.907 5.452 7.744 1.00 1.77 H new ATOM 0 HE3 LYS A 51 8.563 6.539 8.032 1.00 1.77 H new ATOM 0 HZ1 LYS A 51 9.647 7.176 9.852 1.00 2.35 H new ATOM 0 HZ2 LYS A 51 9.293 5.664 10.538 1.00 2.35 H new ATOM 0 HZ3 LYS A 51 10.769 5.907 9.734 1.00 2.35 H new ATOM 823 N ALA A 52 11.927 0.490 7.035 1.00 1.16 N ATOM 824 CA ALA A 52 12.094 -0.692 6.132 1.00 1.08 C ATOM 825 C ALA A 52 12.803 -1.853 6.832 1.00 1.25 C ATOM 826 O ALA A 52 12.413 -2.993 6.651 1.00 1.12 O ATOM 827 CB ALA A 52 12.911 -0.272 4.909 1.00 1.38 C ATOM 0 H ALA A 52 12.562 1.267 6.854 1.00 1.16 H new ATOM 0 HA ALA A 52 11.101 -1.034 5.839 1.00 1.08 H new ATOM 0 HB1 ALA A 52 13.038 -1.127 4.245 1.00 1.38 H new ATOM 0 HB2 ALA A 52 12.389 0.525 4.379 1.00 1.38 H new ATOM 0 HB3 ALA A 52 13.889 0.086 5.230 1.00 1.38 H new ATOM 833 N GLY A 53 13.854 -1.550 7.554 1.00 1.67 N ATOM 834 CA GLY A 53 14.613 -2.627 8.274 1.00 1.99 C ATOM 835 C GLY A 53 15.961 -2.796 7.592 1.00 2.50 C ATOM 836 O GLY A 53 17.001 -2.828 8.223 1.00 3.32 O ATOM 0 H GLY A 53 14.221 -0.606 7.677 1.00 1.67 H new ATOM 0 HA2 GLY A 53 14.748 -2.361 9.322 1.00 1.99 H new ATOM 0 HA3 GLY A 53 14.056 -3.564 8.252 1.00 1.99 H new ATOM 840 N LYS A 54 15.880 -2.904 6.302 1.00 2.29 N ATOM 841 CA LYS A 54 17.101 -3.051 5.470 1.00 2.88 C ATOM 842 C LYS A 54 17.503 -1.616 5.084 1.00 3.18 C ATOM 843 O LYS A 54 16.730 -0.698 5.297 1.00 3.57 O ATOM 844 CB LYS A 54 16.703 -3.888 4.232 1.00 3.15 C ATOM 845 CG LYS A 54 17.928 -4.319 3.407 1.00 4.38 C ATOM 846 CD LYS A 54 17.483 -5.292 2.289 1.00 4.99 C ATOM 847 CE LYS A 54 17.627 -4.658 0.891 1.00 6.05 C ATOM 848 NZ LYS A 54 16.896 -3.365 0.799 1.00 6.29 N ATOM 0 H LYS A 54 15.005 -2.897 5.778 1.00 2.29 H new ATOM 0 HA LYS A 54 17.933 -3.549 5.969 1.00 2.88 H new ATOM 0 HB2 LYS A 54 16.154 -4.773 4.554 1.00 3.15 H new ATOM 0 HB3 LYS A 54 16.029 -3.306 3.603 1.00 3.15 H new ATOM 0 HG2 LYS A 54 18.412 -3.445 2.971 1.00 4.38 H new ATOM 0 HG3 LYS A 54 18.662 -4.801 4.052 1.00 4.38 H new ATOM 0 HD2 LYS A 54 18.081 -6.202 2.339 1.00 4.99 H new ATOM 0 HD3 LYS A 54 16.445 -5.583 2.452 1.00 4.99 H new ATOM 0 HE2 LYS A 54 18.682 -4.497 0.671 1.00 6.05 H new ATOM 0 HE3 LYS A 54 17.246 -5.347 0.137 1.00 6.05 H new ATOM 0 HZ1 LYS A 54 16.016 -3.501 0.263 1.00 6.29 H new ATOM 0 HZ2 LYS A 54 16.670 -3.025 1.756 1.00 6.29 H new ATOM 0 HZ3 LYS A 54 17.491 -2.663 0.314 1.00 6.29 H new ATOM 862 N PRO A 55 18.698 -1.412 4.570 1.00 3.78 N ATOM 863 CA PRO A 55 18.907 -0.363 3.551 1.00 3.79 C ATOM 864 C PRO A 55 17.823 -0.501 2.474 1.00 2.95 C ATOM 865 O PRO A 55 17.271 -1.565 2.306 1.00 3.28 O ATOM 866 CB PRO A 55 20.326 -0.623 3.021 1.00 4.78 C ATOM 867 CG PRO A 55 20.821 -1.936 3.683 1.00 5.29 C ATOM 868 CD PRO A 55 19.919 -2.177 4.905 1.00 4.93 C ATOM 0 HA PRO A 55 18.828 0.657 3.927 1.00 3.79 H new ATOM 0 HB2 PRO A 55 20.322 -0.716 1.935 1.00 4.78 H new ATOM 0 HB3 PRO A 55 20.988 0.207 3.267 1.00 4.78 H new ATOM 0 HG2 PRO A 55 20.758 -2.770 2.984 1.00 5.29 H new ATOM 0 HG3 PRO A 55 21.865 -1.849 3.983 1.00 5.29 H new ATOM 0 HD2 PRO A 55 19.706 -3.236 5.047 1.00 4.93 H new ATOM 0 HD3 PRO A 55 20.381 -1.819 5.825 1.00 4.93 H new ATOM 876 N VAL A 56 17.510 0.549 1.771 1.00 2.68 N ATOM 877 CA VAL A 56 16.452 0.430 0.735 1.00 2.64 C ATOM 878 C VAL A 56 17.018 0.741 -0.647 1.00 2.20 C ATOM 879 O VAL A 56 17.925 1.538 -0.766 1.00 2.96 O ATOM 880 CB VAL A 56 15.320 1.390 1.101 1.00 3.97 C ATOM 881 CG1 VAL A 56 14.531 0.793 2.276 1.00 5.11 C ATOM 882 CG2 VAL A 56 15.889 2.744 1.530 1.00 4.72 C ATOM 0 H VAL A 56 17.934 1.472 1.867 1.00 2.68 H new ATOM 0 HA VAL A 56 16.069 -0.590 0.701 1.00 2.64 H new ATOM 0 HB VAL A 56 14.675 1.532 0.233 1.00 3.97 H new ATOM 0 HG11 VAL A 56 13.719 1.467 2.549 1.00 5.11 H new ATOM 0 HG12 VAL A 56 14.118 -0.173 1.984 1.00 5.11 H new ATOM 0 HG13 VAL A 56 15.195 0.660 3.130 1.00 5.11 H new ATOM 0 HG21 VAL A 56 15.071 3.417 1.788 1.00 4.72 H new ATOM 0 HG22 VAL A 56 16.535 2.609 2.398 1.00 4.72 H new ATOM 0 HG23 VAL A 56 16.467 3.172 0.711 1.00 4.72 H new ATOM 892 N GLU A 57 16.450 0.123 -1.649 1.00 2.20 N ATOM 893 CA GLU A 57 16.941 0.353 -3.034 1.00 2.65 C ATOM 894 C GLU A 57 16.256 1.559 -3.668 1.00 2.15 C ATOM 895 O GLU A 57 16.891 2.563 -3.900 1.00 2.46 O ATOM 896 CB GLU A 57 16.659 -0.900 -3.883 1.00 3.95 C ATOM 897 CG GLU A 57 17.561 -2.063 -3.430 1.00 4.96 C ATOM 898 CD GLU A 57 17.297 -2.431 -1.964 1.00 5.68 C ATOM 899 OE1 GLU A 57 16.129 -2.585 -1.621 1.00 6.18 O ATOM 900 OE2 GLU A 57 18.275 -2.534 -1.245 1.00 6.30 O ATOM 0 H GLU A 57 15.670 -0.529 -1.566 1.00 2.20 H new ATOM 0 HA GLU A 57 18.012 0.551 -2.994 1.00 2.65 H new ATOM 0 HB2 GLU A 57 15.611 -1.184 -3.788 1.00 3.95 H new ATOM 0 HB3 GLU A 57 16.836 -0.682 -4.936 1.00 3.95 H new ATOM 0 HG2 GLU A 57 17.384 -2.932 -4.063 1.00 4.96 H new ATOM 0 HG3 GLU A 57 18.608 -1.785 -3.555 1.00 4.96 H new ATOM 907 N THR A 58 14.988 1.446 -3.963 1.00 2.03 N ATOM 908 CA THR A 58 14.270 2.592 -4.596 1.00 2.00 C ATOM 909 C THR A 58 12.820 2.685 -4.079 1.00 1.79 C ATOM 910 O THR A 58 12.351 1.820 -3.354 1.00 2.34 O ATOM 911 CB THR A 58 14.305 2.366 -6.121 1.00 2.71 C ATOM 912 OG1 THR A 58 15.678 2.138 -6.432 1.00 3.64 O ATOM 913 CG2 THR A 58 13.960 3.626 -6.924 1.00 3.55 C ATOM 0 H THR A 58 14.421 0.615 -3.794 1.00 2.03 H new ATOM 0 HA THR A 58 14.753 3.536 -4.342 1.00 2.00 H new ATOM 0 HB THR A 58 13.601 1.570 -6.364 1.00 2.71 H new ATOM 0 HG1 THR A 58 15.774 1.984 -7.395 1.00 3.64 H new ATOM 0 HG21 THR A 58 14.002 3.401 -7.990 1.00 3.55 H new ATOM 0 HG22 THR A 58 12.956 3.960 -6.663 1.00 3.55 H new ATOM 0 HG23 THR A 58 14.677 4.414 -6.691 1.00 3.55 H new ATOM 921 N VAL A 59 12.155 3.739 -4.482 1.00 1.40 N ATOM 922 CA VAL A 59 10.736 3.976 -4.083 1.00 1.30 C ATOM 923 C VAL A 59 9.841 3.585 -5.272 1.00 1.30 C ATOM 924 O VAL A 59 10.313 3.559 -6.394 1.00 1.54 O ATOM 925 CB VAL A 59 10.566 5.480 -3.760 1.00 1.62 C ATOM 926 CG1 VAL A 59 11.310 5.815 -2.462 1.00 1.94 C ATOM 927 CG2 VAL A 59 11.143 6.342 -4.897 1.00 1.91 C ATOM 0 H VAL A 59 12.548 4.462 -5.086 1.00 1.40 H new ATOM 0 HA VAL A 59 10.463 3.387 -3.207 1.00 1.30 H new ATOM 0 HB VAL A 59 9.503 5.692 -3.649 1.00 1.62 H new ATOM 0 HG11 VAL A 59 11.189 6.875 -2.236 1.00 1.94 H new ATOM 0 HG12 VAL A 59 10.901 5.221 -1.645 1.00 1.94 H new ATOM 0 HG13 VAL A 59 12.369 5.588 -2.581 1.00 1.94 H new ATOM 0 HG21 VAL A 59 11.016 7.397 -4.654 1.00 1.91 H new ATOM 0 HG22 VAL A 59 12.204 6.123 -5.017 1.00 1.91 H new ATOM 0 HG23 VAL A 59 10.619 6.117 -5.826 1.00 1.91 H new ATOM 937 N PRO A 60 8.573 3.309 -5.042 1.00 1.28 N ATOM 938 CA PRO A 60 7.851 3.534 -3.765 1.00 1.15 C ATOM 939 C PRO A 60 7.900 2.297 -2.870 1.00 0.97 C ATOM 940 O PRO A 60 7.876 1.189 -3.371 1.00 1.26 O ATOM 941 CB PRO A 60 6.405 3.792 -4.214 1.00 1.31 C ATOM 942 CG PRO A 60 6.309 3.406 -5.713 1.00 1.67 C ATOM 943 CD PRO A 60 7.680 2.849 -6.121 1.00 1.54 C ATOM 0 HA PRO A 60 8.285 4.348 -3.184 1.00 1.15 H new ATOM 0 HB2 PRO A 60 5.708 3.201 -3.620 1.00 1.31 H new ATOM 0 HB3 PRO A 60 6.139 4.839 -4.070 1.00 1.31 H new ATOM 0 HG2 PRO A 60 5.528 2.662 -5.871 1.00 1.67 H new ATOM 0 HG3 PRO A 60 6.049 4.274 -6.319 1.00 1.67 H new ATOM 0 HD2 PRO A 60 7.666 1.762 -6.194 1.00 1.54 H new ATOM 0 HD3 PRO A 60 7.995 3.230 -7.093 1.00 1.54 H new ATOM 951 N GLN A 61 7.926 2.511 -1.576 1.00 0.75 N ATOM 952 CA GLN A 61 7.961 1.349 -0.625 1.00 0.68 C ATOM 953 C GLN A 61 6.604 1.217 0.069 1.00 0.64 C ATOM 954 O GLN A 61 5.949 2.216 0.324 1.00 0.72 O ATOM 955 CB GLN A 61 9.052 1.568 0.441 1.00 0.82 C ATOM 956 CG GLN A 61 10.339 0.826 0.057 1.00 1.46 C ATOM 957 CD GLN A 61 11.355 0.980 1.196 1.00 1.75 C ATOM 958 OE1 GLN A 61 11.966 2.014 1.352 1.00 2.30 O ATOM 959 NE2 GLN A 61 11.539 0.002 2.035 1.00 2.85 N ATOM 0 H GLN A 61 7.925 3.432 -1.137 1.00 0.75 H new ATOM 0 HA GLN A 61 8.182 0.441 -1.186 1.00 0.68 H new ATOM 0 HB2 GLN A 61 9.257 2.633 0.545 1.00 0.82 H new ATOM 0 HB3 GLN A 61 8.698 1.215 1.410 1.00 0.82 H new ATOM 0 HG2 GLN A 61 10.128 -0.228 -0.121 1.00 1.46 H new ATOM 0 HG3 GLN A 61 10.746 1.231 -0.870 1.00 1.46 H new ATOM 0 HE21 GLN A 61 11.031 -0.875 1.916 1.00 2.85 H new ATOM 0 HE22 GLN A 61 12.191 0.112 2.812 1.00 2.85 H new ATOM 968 N ILE A 62 6.223 -0.002 0.379 1.00 0.60 N ATOM 969 CA ILE A 62 4.895 -0.208 1.051 1.00 0.61 C ATOM 970 C ILE A 62 5.027 -0.899 2.405 1.00 0.59 C ATOM 971 O ILE A 62 5.804 -1.832 2.570 1.00 0.57 O ATOM 972 CB ILE A 62 3.984 -1.053 0.141 1.00 0.61 C ATOM 973 CG1 ILE A 62 3.915 -0.342 -1.224 1.00 0.70 C ATOM 974 CG2 ILE A 62 2.577 -1.174 0.778 1.00 0.64 C ATOM 975 CD1 ILE A 62 2.693 -0.792 -2.030 1.00 1.37 C ATOM 0 H ILE A 62 6.762 -0.849 0.200 1.00 0.60 H new ATOM 0 HA ILE A 62 4.463 0.778 1.223 1.00 0.61 H new ATOM 0 HB ILE A 62 4.376 -2.062 0.015 1.00 0.61 H new ATOM 0 HG12 ILE A 62 3.875 0.737 -1.072 1.00 0.70 H new ATOM 0 HG13 ILE A 62 4.823 -0.551 -1.790 1.00 0.70 H new ATOM 0 HG21 ILE A 62 1.935 -1.772 0.131 1.00 0.64 H new ATOM 0 HG22 ILE A 62 2.659 -1.654 1.753 1.00 0.64 H new ATOM 0 HG23 ILE A 62 2.145 -0.180 0.898 1.00 0.64 H new ATOM 0 HD11 ILE A 62 2.676 -0.270 -2.987 1.00 1.37 H new ATOM 0 HD12 ILE A 62 2.747 -1.867 -2.203 1.00 1.37 H new ATOM 0 HD13 ILE A 62 1.785 -0.560 -1.474 1.00 1.37 H new ATOM 987 N PHE A 63 4.224 -0.445 3.327 1.00 0.63 N ATOM 988 CA PHE A 63 4.222 -1.022 4.709 1.00 0.65 C ATOM 989 C PHE A 63 2.787 -1.385 5.095 1.00 0.67 C ATOM 990 O PHE A 63 1.860 -0.753 4.638 1.00 0.73 O ATOM 991 CB PHE A 63 4.781 0.016 5.699 1.00 0.75 C ATOM 992 CG PHE A 63 6.161 0.480 5.215 1.00 0.56 C ATOM 993 CD1 PHE A 63 6.265 1.328 4.129 1.00 0.60 C ATOM 994 CD2 PHE A 63 7.318 0.013 5.815 1.00 0.79 C ATOM 995 CE1 PHE A 63 7.497 1.693 3.641 1.00 0.77 C ATOM 996 CE2 PHE A 63 8.554 0.386 5.326 1.00 0.97 C ATOM 997 CZ PHE A 63 8.643 1.223 4.237 1.00 0.93 C ATOM 0 H PHE A 63 3.557 0.313 3.183 1.00 0.63 H new ATOM 0 HA PHE A 63 4.845 -1.916 4.739 1.00 0.65 H new ATOM 0 HB2 PHE A 63 4.104 0.867 5.774 1.00 0.75 H new ATOM 0 HB3 PHE A 63 4.859 -0.419 6.696 1.00 0.75 H new ATOM 0 HD1 PHE A 63 5.370 1.708 3.659 1.00 0.60 H new ATOM 0 HD2 PHE A 63 7.253 -0.645 6.669 1.00 0.79 H new ATOM 0 HE1 PHE A 63 7.565 2.351 2.787 1.00 0.77 H new ATOM 0 HE2 PHE A 63 9.453 0.020 5.799 1.00 0.97 H new ATOM 0 HZ PHE A 63 9.610 1.510 3.852 1.00 0.93 H new ATOM 1007 N VAL A 64 2.652 -2.342 5.967 1.00 0.68 N ATOM 1008 CA VAL A 64 1.303 -2.795 6.414 1.00 0.72 C ATOM 1009 C VAL A 64 1.244 -2.633 7.937 1.00 0.76 C ATOM 1010 O VAL A 64 1.849 -3.411 8.655 1.00 0.98 O ATOM 1011 CB VAL A 64 1.152 -4.275 6.008 1.00 0.81 C ATOM 1012 CG1 VAL A 64 -0.146 -4.884 6.565 1.00 0.83 C ATOM 1013 CG2 VAL A 64 1.131 -4.368 4.477 1.00 0.88 C ATOM 0 H VAL A 64 3.432 -2.839 6.397 1.00 0.68 H new ATOM 0 HA VAL A 64 0.497 -2.217 5.962 1.00 0.72 H new ATOM 0 HB VAL A 64 1.993 -4.832 6.421 1.00 0.81 H new ATOM 0 HG11 VAL A 64 -0.219 -5.928 6.259 1.00 0.83 H new ATOM 0 HG12 VAL A 64 -0.138 -4.825 7.653 1.00 0.83 H new ATOM 0 HG13 VAL A 64 -1.002 -4.332 6.178 1.00 0.83 H new ATOM 0 HG21 VAL A 64 1.025 -5.411 4.177 1.00 0.88 H new ATOM 0 HG22 VAL A 64 0.291 -3.791 4.089 1.00 0.88 H new ATOM 0 HG23 VAL A 64 2.062 -3.968 4.075 1.00 0.88 H new ATOM 1023 N ASP A 65 0.591 -1.590 8.389 1.00 0.79 N ATOM 1024 CA ASP A 65 0.485 -1.342 9.867 1.00 0.90 C ATOM 1025 C ASP A 65 1.866 -1.041 10.454 1.00 0.94 C ATOM 1026 O ASP A 65 2.240 0.100 10.662 1.00 1.09 O ATOM 1027 CB ASP A 65 -0.126 -2.592 10.548 1.00 1.10 C ATOM 1028 CG ASP A 65 -1.462 -2.953 9.898 1.00 1.32 C ATOM 1029 OD1 ASP A 65 -2.022 -2.091 9.254 1.00 2.22 O ATOM 1030 OD2 ASP A 65 -1.871 -4.083 10.070 1.00 2.38 O ATOM 0 H ASP A 65 0.126 -0.898 7.801 1.00 0.79 H new ATOM 0 HA ASP A 65 -0.158 -0.480 10.046 1.00 0.90 H new ATOM 0 HB2 ASP A 65 0.564 -3.432 10.467 1.00 1.10 H new ATOM 0 HB3 ASP A 65 -0.271 -2.400 11.611 1.00 1.10 H new ATOM 1035 N GLN A 66 2.565 -2.092 10.743 1.00 0.97 N ATOM 1036 CA GLN A 66 3.945 -1.994 11.304 1.00 1.13 C ATOM 1037 C GLN A 66 4.908 -2.814 10.449 1.00 1.00 C ATOM 1038 O GLN A 66 6.105 -2.648 10.556 1.00 1.33 O ATOM 1039 CB GLN A 66 4.011 -2.547 12.741 1.00 1.48 C ATOM 1040 CG GLN A 66 3.283 -1.620 13.721 1.00 2.10 C ATOM 1041 CD GLN A 66 1.778 -1.703 13.476 1.00 3.01 C ATOM 1042 OE1 GLN A 66 1.177 -2.750 13.576 1.00 3.91 O ATOM 1043 NE2 GLN A 66 1.131 -0.633 13.137 1.00 4.23 N ATOM 0 H GLN A 66 2.233 -3.047 10.612 1.00 0.97 H new ATOM 0 HA GLN A 66 4.220 -0.939 11.308 1.00 1.13 H new ATOM 0 HB2 GLN A 66 3.563 -3.540 12.773 1.00 1.48 H new ATOM 0 HB3 GLN A 66 5.052 -2.657 13.044 1.00 1.48 H new ATOM 0 HG2 GLN A 66 3.512 -1.906 14.748 1.00 2.10 H new ATOM 0 HG3 GLN A 66 3.627 -0.594 13.592 1.00 2.10 H new ATOM 0 HE21 GLN A 66 1.625 0.255 13.049 1.00 4.23 H new ATOM 0 HE22 GLN A 66 0.128 -0.679 12.958 1.00 4.23 H new ATOM 1052 N GLN A 67 4.377 -3.674 9.622 1.00 0.84 N ATOM 1053 CA GLN A 67 5.238 -4.527 8.773 1.00 0.84 C ATOM 1054 C GLN A 67 5.713 -3.774 7.533 1.00 0.72 C ATOM 1055 O GLN A 67 5.172 -2.746 7.177 1.00 0.87 O ATOM 1056 CB GLN A 67 4.406 -5.711 8.288 1.00 0.99 C ATOM 1057 CG GLN A 67 3.981 -6.626 9.436 1.00 1.86 C ATOM 1058 CD GLN A 67 3.285 -7.840 8.813 1.00 2.78 C ATOM 1059 OE1 GLN A 67 2.330 -7.707 8.078 1.00 3.66 O ATOM 1060 NE2 GLN A 67 3.737 -9.033 9.047 1.00 3.69 N ATOM 0 H GLN A 67 3.374 -3.819 9.502 1.00 0.84 H new ATOM 0 HA GLN A 67 6.101 -4.838 9.362 1.00 0.84 H new ATOM 0 HB2 GLN A 67 3.519 -5.343 7.772 1.00 0.99 H new ATOM 0 HB3 GLN A 67 4.982 -6.285 7.562 1.00 0.99 H new ATOM 0 HG2 GLN A 67 4.847 -6.937 10.021 1.00 1.86 H new ATOM 0 HG3 GLN A 67 3.308 -6.103 10.116 1.00 1.86 H new ATOM 0 HE21 GLN A 67 4.540 -9.163 9.663 1.00 3.69 H new ATOM 0 HE22 GLN A 67 3.290 -9.842 8.615 1.00 3.69 H new ATOM 1069 N HIS A 68 6.665 -4.367 6.871 1.00 0.68 N ATOM 1070 CA HIS A 68 7.235 -3.781 5.627 1.00 0.61 C ATOM 1071 C HIS A 68 7.068 -4.841 4.532 1.00 0.55 C ATOM 1072 O HIS A 68 7.327 -6.004 4.778 1.00 0.61 O ATOM 1073 CB HIS A 68 8.727 -3.474 5.857 1.00 0.79 C ATOM 1074 CG HIS A 68 9.464 -3.014 4.598 1.00 0.85 C ATOM 1075 ND1 HIS A 68 10.746 -3.215 4.444 1.00 1.17 N ATOM 1076 CD2 HIS A 68 9.017 -2.438 3.439 1.00 0.87 C ATOM 1077 CE1 HIS A 68 11.087 -2.816 3.237 1.00 1.22 C ATOM 1078 NE2 HIS A 68 10.027 -2.344 2.636 1.00 0.99 N ATOM 0 H HIS A 68 7.082 -5.256 7.147 1.00 0.68 H new ATOM 0 HA HIS A 68 6.736 -2.854 5.344 1.00 0.61 H new ATOM 0 HB2 HIS A 68 8.816 -2.702 6.621 1.00 0.79 H new ATOM 0 HB3 HIS A 68 9.216 -4.367 6.247 1.00 0.79 H new ATOM 0 HD1 HIS A 68 11.375 -3.613 5.141 1.00 1.17 H new ATOM 0 HD2 HIS A 68 8.006 -2.120 3.233 1.00 0.87 H new ATOM 0 HE1 HIS A 68 12.079 -2.870 2.813 1.00 1.22 H new ATOM 1086 N ILE A 69 6.647 -4.441 3.365 1.00 0.51 N ATOM 1087 CA ILE A 69 6.458 -5.442 2.273 1.00 0.54 C ATOM 1088 C ILE A 69 7.561 -5.296 1.227 1.00 0.56 C ATOM 1089 O ILE A 69 7.937 -6.259 0.593 1.00 0.63 O ATOM 1090 CB ILE A 69 5.087 -5.217 1.614 1.00 0.60 C ATOM 1091 CG1 ILE A 69 3.983 -5.076 2.683 1.00 0.65 C ATOM 1092 CG2 ILE A 69 4.775 -6.412 0.702 1.00 0.79 C ATOM 1093 CD1 ILE A 69 3.900 -6.333 3.564 1.00 0.73 C ATOM 0 H ILE A 69 6.427 -3.476 3.119 1.00 0.51 H new ATOM 0 HA ILE A 69 6.505 -6.446 2.694 1.00 0.54 H new ATOM 0 HB ILE A 69 5.117 -4.296 1.031 1.00 0.60 H new ATOM 0 HG12 ILE A 69 4.185 -4.205 3.306 1.00 0.65 H new ATOM 0 HG13 ILE A 69 3.022 -4.905 2.197 1.00 0.65 H new ATOM 0 HG21 ILE A 69 3.804 -6.265 0.228 1.00 0.79 H new ATOM 0 HG22 ILE A 69 5.545 -6.495 -0.065 1.00 0.79 H new ATOM 0 HG23 ILE A 69 4.754 -7.326 1.295 1.00 0.79 H new ATOM 0 HD11 ILE A 69 3.114 -6.205 4.308 1.00 0.73 H new ATOM 0 HD12 ILE A 69 3.673 -7.199 2.942 1.00 0.73 H new ATOM 0 HD13 ILE A 69 4.854 -6.488 4.068 1.00 0.73 H new ATOM 1105 N GLY A 70 8.018 -4.088 1.053 1.00 0.80 N ATOM 1106 CA GLY A 70 9.101 -3.829 0.055 1.00 0.89 C ATOM 1107 C GLY A 70 8.594 -2.855 -1.005 1.00 0.94 C ATOM 1108 O GLY A 70 8.217 -1.741 -0.670 1.00 1.33 O ATOM 0 H GLY A 70 7.690 -3.265 1.558 1.00 0.80 H new ATOM 0 HA2 GLY A 70 9.978 -3.416 0.553 1.00 0.89 H new ATOM 0 HA3 GLY A 70 9.410 -4.764 -0.413 1.00 0.89 H new ATOM 1112 N GLY A 71 8.552 -3.303 -2.236 1.00 0.85 N ATOM 1113 CA GLY A 71 8.076 -2.430 -3.349 1.00 0.93 C ATOM 1114 C GLY A 71 6.746 -2.953 -3.903 1.00 0.90 C ATOM 1115 O GLY A 71 6.156 -3.879 -3.367 1.00 1.32 O ATOM 0 H GLY A 71 8.830 -4.243 -2.517 1.00 0.85 H new ATOM 0 HA2 GLY A 71 7.952 -1.408 -2.991 1.00 0.93 H new ATOM 0 HA3 GLY A 71 8.822 -2.401 -4.143 1.00 0.93 H new ATOM 1119 N TYR A 72 6.298 -2.359 -4.979 1.00 0.90 N ATOM 1120 CA TYR A 72 4.991 -2.801 -5.565 1.00 0.86 C ATOM 1121 C TYR A 72 4.951 -4.307 -5.898 1.00 0.86 C ATOM 1122 O TYR A 72 4.029 -4.976 -5.494 1.00 1.24 O ATOM 1123 CB TYR A 72 4.675 -1.994 -6.835 1.00 0.97 C ATOM 1124 CG TYR A 72 3.274 -2.378 -7.341 1.00 1.05 C ATOM 1125 CD1 TYR A 72 2.184 -2.339 -6.491 1.00 1.17 C ATOM 1126 CD2 TYR A 72 3.079 -2.789 -8.646 1.00 1.24 C ATOM 1127 CE1 TYR A 72 0.929 -2.706 -6.939 1.00 1.28 C ATOM 1128 CE2 TYR A 72 1.824 -3.153 -9.088 1.00 1.40 C ATOM 1129 CZ TYR A 72 0.743 -3.115 -8.238 1.00 1.34 C ATOM 1130 OH TYR A 72 -0.516 -3.461 -8.689 1.00 1.54 O ATOM 0 H TYR A 72 6.769 -1.600 -5.472 1.00 0.90 H new ATOM 0 HA TYR A 72 4.237 -2.617 -4.799 1.00 0.86 H new ATOM 0 HB2 TYR A 72 4.718 -0.926 -6.622 1.00 0.97 H new ATOM 0 HB3 TYR A 72 5.421 -2.196 -7.604 1.00 0.97 H new ATOM 0 HD1 TYR A 72 2.314 -2.019 -5.468 1.00 1.17 H new ATOM 0 HD2 TYR A 72 3.917 -2.826 -9.326 1.00 1.24 H new ATOM 0 HE1 TYR A 72 0.088 -2.671 -6.263 1.00 1.28 H new ATOM 0 HE2 TYR A 72 1.689 -3.471 -10.111 1.00 1.40 H new ATOM 0 HH TYR A 72 -0.465 -3.725 -9.631 1.00 1.54 H new ATOM 1140 N THR A 73 5.903 -4.804 -6.651 1.00 0.89 N ATOM 1141 CA THR A 73 5.891 -6.269 -7.000 1.00 0.91 C ATOM 1142 C THR A 73 5.486 -7.114 -5.789 1.00 0.79 C ATOM 1143 O THR A 73 4.495 -7.838 -5.809 1.00 0.78 O ATOM 1144 CB THR A 73 7.300 -6.663 -7.477 1.00 1.09 C ATOM 1145 OG1 THR A 73 8.193 -5.922 -6.648 1.00 1.74 O ATOM 1146 CG2 THR A 73 7.567 -6.143 -8.890 1.00 1.08 C ATOM 0 H THR A 73 6.681 -4.270 -7.037 1.00 0.89 H new ATOM 0 HA THR A 73 5.161 -6.452 -7.789 1.00 0.91 H new ATOM 0 HB THR A 73 7.412 -7.747 -7.445 1.00 1.09 H new ATOM 0 HG1 THR A 73 9.118 -6.128 -6.898 1.00 1.74 H new ATOM 0 HG21 THR A 73 8.570 -6.436 -9.202 1.00 1.08 H new ATOM 0 HG22 THR A 73 6.835 -6.566 -9.578 1.00 1.08 H new ATOM 0 HG23 THR A 73 7.487 -5.056 -8.899 1.00 1.08 H new ATOM 1154 N ASP A 74 6.265 -6.961 -4.763 1.00 0.79 N ATOM 1155 CA ASP A 74 6.013 -7.699 -3.499 1.00 0.79 C ATOM 1156 C ASP A 74 4.600 -7.407 -3.031 1.00 0.69 C ATOM 1157 O ASP A 74 3.817 -8.307 -2.863 1.00 0.73 O ATOM 1158 CB ASP A 74 7.008 -7.219 -2.445 1.00 0.89 C ATOM 1159 CG ASP A 74 8.362 -7.057 -3.114 1.00 1.24 C ATOM 1160 OD1 ASP A 74 8.928 -8.074 -3.456 1.00 2.05 O ATOM 1161 OD2 ASP A 74 8.718 -5.914 -3.312 1.00 1.85 O ATOM 0 H ASP A 74 7.079 -6.347 -4.745 1.00 0.79 H new ATOM 0 HA ASP A 74 6.131 -8.771 -3.657 1.00 0.79 H new ATOM 0 HB2 ASP A 74 6.680 -6.273 -2.015 1.00 0.89 H new ATOM 0 HB3 ASP A 74 7.071 -7.936 -1.627 1.00 0.89 H new ATOM 1166 N PHE A 75 4.316 -6.148 -2.833 1.00 0.72 N ATOM 1167 CA PHE A 75 2.952 -5.761 -2.376 1.00 0.66 C ATOM 1168 C PHE A 75 1.868 -6.484 -3.174 1.00 0.64 C ATOM 1169 O PHE A 75 1.018 -7.115 -2.594 1.00 0.58 O ATOM 1170 CB PHE A 75 2.768 -4.252 -2.517 1.00 0.79 C ATOM 1171 CG PHE A 75 1.328 -3.885 -2.128 1.00 0.69 C ATOM 1172 CD1 PHE A 75 0.905 -4.013 -0.818 1.00 0.88 C ATOM 1173 CD2 PHE A 75 0.428 -3.461 -3.086 1.00 0.73 C ATOM 1174 CE1 PHE A 75 -0.396 -3.725 -0.470 1.00 0.78 C ATOM 1175 CE2 PHE A 75 -0.877 -3.169 -2.739 1.00 0.83 C ATOM 1176 CZ PHE A 75 -1.289 -3.303 -1.430 1.00 0.69 C ATOM 0 H PHE A 75 4.967 -5.374 -2.967 1.00 0.72 H new ATOM 0 HA PHE A 75 2.855 -6.051 -1.330 1.00 0.66 H new ATOM 0 HB2 PHE A 75 3.476 -3.725 -1.878 1.00 0.79 H new ATOM 0 HB3 PHE A 75 2.972 -3.942 -3.542 1.00 0.79 H new ATOM 0 HD1 PHE A 75 1.601 -4.342 -0.061 1.00 0.88 H new ATOM 0 HD2 PHE A 75 0.746 -3.357 -4.113 1.00 0.73 H new ATOM 0 HE1 PHE A 75 -0.716 -3.830 0.556 1.00 0.78 H new ATOM 0 HE2 PHE A 75 -1.575 -2.836 -3.493 1.00 0.83 H new ATOM 0 HZ PHE A 75 -2.310 -3.078 -1.158 1.00 0.69 H new ATOM 1186 N ALA A 76 1.931 -6.398 -4.476 1.00 0.77 N ATOM 1187 CA ALA A 76 0.893 -7.076 -5.308 1.00 0.87 C ATOM 1188 C ALA A 76 0.800 -8.539 -4.896 1.00 0.81 C ATOM 1189 O ALA A 76 -0.257 -9.006 -4.523 1.00 0.86 O ATOM 1190 CB ALA A 76 1.260 -6.978 -6.791 1.00 1.05 C ATOM 0 H ALA A 76 2.649 -5.893 -4.996 1.00 0.77 H new ATOM 0 HA ALA A 76 -0.069 -6.588 -5.153 1.00 0.87 H new ATOM 0 HB1 ALA A 76 0.496 -7.476 -7.388 1.00 1.05 H new ATOM 0 HB2 ALA A 76 1.322 -5.929 -7.082 1.00 1.05 H new ATOM 0 HB3 ALA A 76 2.223 -7.459 -6.960 1.00 1.05 H new ATOM 1196 N ALA A 77 1.918 -9.217 -4.954 1.00 0.78 N ATOM 1197 CA ALA A 77 1.930 -10.655 -4.556 1.00 0.83 C ATOM 1198 C ALA A 77 1.362 -10.799 -3.142 1.00 0.75 C ATOM 1199 O ALA A 77 0.367 -11.466 -2.939 1.00 0.90 O ATOM 1200 CB ALA A 77 3.371 -11.178 -4.594 1.00 0.87 C ATOM 0 H ALA A 77 2.816 -8.840 -5.257 1.00 0.78 H new ATOM 0 HA ALA A 77 1.317 -11.233 -5.247 1.00 0.83 H new ATOM 0 HB1 ALA A 77 3.385 -12.229 -4.304 1.00 0.87 H new ATOM 0 HB2 ALA A 77 3.769 -11.075 -5.604 1.00 0.87 H new ATOM 0 HB3 ALA A 77 3.985 -10.602 -3.902 1.00 0.87 H new ATOM 1206 N TRP A 78 1.994 -10.137 -2.205 1.00 0.57 N ATOM 1207 CA TRP A 78 1.532 -10.203 -0.784 1.00 0.55 C ATOM 1208 C TRP A 78 0.013 -10.122 -0.738 1.00 0.57 C ATOM 1209 O TRP A 78 -0.628 -10.959 -0.136 1.00 0.69 O ATOM 1210 CB TRP A 78 2.125 -9.046 0.020 1.00 0.49 C ATOM 1211 CG TRP A 78 1.590 -8.920 1.452 1.00 0.57 C ATOM 1212 CD1 TRP A 78 1.963 -9.657 2.541 1.00 0.85 C ATOM 1213 CD2 TRP A 78 0.607 -8.095 1.932 1.00 0.54 C ATOM 1214 NE1 TRP A 78 1.266 -9.299 3.587 1.00 0.89 N ATOM 1215 CE2 TRP A 78 0.413 -8.335 3.282 1.00 0.67 C ATOM 1216 CE3 TRP A 78 -0.130 -7.162 1.240 1.00 0.69 C ATOM 1217 CZ2 TRP A 78 -0.531 -7.609 3.977 1.00 0.71 C ATOM 1218 CZ3 TRP A 78 -1.086 -6.450 1.948 1.00 0.86 C ATOM 1219 CH2 TRP A 78 -1.280 -6.665 3.304 1.00 0.80 C ATOM 0 H TRP A 78 2.814 -9.551 -2.364 1.00 0.57 H new ATOM 0 HA TRP A 78 1.864 -11.146 -0.349 1.00 0.55 H new ATOM 0 HB2 TRP A 78 3.208 -9.167 0.060 1.00 0.49 H new ATOM 0 HB3 TRP A 78 1.928 -8.114 -0.510 1.00 0.49 H new ATOM 0 HD1 TRP A 78 2.723 -10.424 2.538 1.00 0.85 H new ATOM 0 HE1 TRP A 78 1.366 -9.709 4.516 1.00 0.89 H new ATOM 0 HE3 TRP A 78 0.030 -6.991 0.186 1.00 0.69 H new ATOM 0 HZ2 TRP A 78 -0.682 -7.777 5.033 1.00 0.71 H new ATOM 0 HZ3 TRP A 78 -1.689 -5.716 1.435 1.00 0.86 H new ATOM 0 HH2 TRP A 78 -2.022 -6.090 3.837 1.00 0.80 H new ATOM 1230 N VAL A 79 -0.516 -9.100 -1.358 1.00 0.53 N ATOM 1231 CA VAL A 79 -1.991 -8.944 -1.391 1.00 0.61 C ATOM 1232 C VAL A 79 -2.632 -10.200 -1.987 1.00 0.89 C ATOM 1233 O VAL A 79 -3.428 -10.877 -1.345 1.00 0.98 O ATOM 1234 CB VAL A 79 -2.371 -7.744 -2.292 1.00 0.73 C ATOM 1235 CG1 VAL A 79 -3.888 -7.739 -2.536 1.00 0.89 C ATOM 1236 CG2 VAL A 79 -1.972 -6.414 -1.646 1.00 0.70 C ATOM 0 H VAL A 79 0.011 -8.372 -1.840 1.00 0.53 H new ATOM 0 HA VAL A 79 -2.345 -8.783 -0.373 1.00 0.61 H new ATOM 0 HB VAL A 79 -1.834 -7.852 -3.235 1.00 0.73 H new ATOM 0 HG11 VAL A 79 -4.152 -6.893 -3.171 1.00 0.89 H new ATOM 0 HG12 VAL A 79 -4.180 -8.667 -3.028 1.00 0.89 H new ATOM 0 HG13 VAL A 79 -4.410 -7.654 -1.583 1.00 0.89 H new ATOM 0 HG21 VAL A 79 -2.252 -5.591 -2.304 1.00 0.70 H new ATOM 0 HG22 VAL A 79 -2.485 -6.305 -0.690 1.00 0.70 H new ATOM 0 HG23 VAL A 79 -0.894 -6.397 -1.483 1.00 0.70 H new ATOM 1246 N LYS A 80 -2.260 -10.478 -3.211 1.00 1.19 N ATOM 1247 CA LYS A 80 -2.850 -11.632 -3.942 1.00 1.58 C ATOM 1248 C LYS A 80 -2.949 -12.912 -3.113 1.00 1.74 C ATOM 1249 O LYS A 80 -4.038 -13.440 -2.972 1.00 1.98 O ATOM 1250 CB LYS A 80 -2.039 -11.908 -5.218 1.00 1.80 C ATOM 1251 CG LYS A 80 -2.996 -12.334 -6.355 1.00 2.59 C ATOM 1252 CD LYS A 80 -2.726 -13.774 -6.822 1.00 2.67 C ATOM 1253 CE LYS A 80 -3.062 -14.802 -5.727 1.00 2.36 C ATOM 1254 NZ LYS A 80 -4.473 -14.692 -5.267 1.00 2.68 N ATOM 0 H LYS A 80 -1.566 -9.947 -3.737 1.00 1.19 H new ATOM 0 HA LYS A 80 -3.873 -11.344 -4.184 1.00 1.58 H new ATOM 0 HB2 LYS A 80 -1.485 -11.016 -5.510 1.00 1.80 H new ATOM 0 HB3 LYS A 80 -1.305 -12.692 -5.033 1.00 1.80 H new ATOM 0 HG2 LYS A 80 -4.027 -12.251 -6.012 1.00 2.59 H new ATOM 0 HG3 LYS A 80 -2.885 -11.652 -7.198 1.00 2.59 H new ATOM 0 HD2 LYS A 80 -3.318 -13.985 -7.712 1.00 2.67 H new ATOM 0 HD3 LYS A 80 -1.678 -13.874 -7.105 1.00 2.67 H new ATOM 0 HE2 LYS A 80 -2.883 -15.808 -6.108 1.00 2.36 H new ATOM 0 HE3 LYS A 80 -2.393 -14.659 -4.879 1.00 2.36 H new ATOM 0 HZ1 LYS A 80 -4.492 -14.545 -4.238 1.00 2.68 H new ATOM 0 HZ2 LYS A 80 -4.931 -13.887 -5.740 1.00 2.68 H new ATOM 0 HZ3 LYS A 80 -4.984 -15.567 -5.502 1.00 2.68 H new ATOM 1268 N GLU A 81 -1.862 -13.383 -2.565 1.00 1.85 N ATOM 1269 CA GLU A 81 -1.982 -14.665 -1.798 1.00 2.22 C ATOM 1270 C GLU A 81 -2.226 -14.480 -0.287 1.00 2.12 C ATOM 1271 O GLU A 81 -1.839 -15.328 0.496 1.00 2.39 O ATOM 1272 CB GLU A 81 -0.700 -15.506 -1.992 1.00 2.55 C ATOM 1273 CG GLU A 81 -0.555 -15.980 -3.460 1.00 3.49 C ATOM 1274 CD GLU A 81 0.020 -14.878 -4.371 1.00 4.15 C ATOM 1275 OE1 GLU A 81 0.541 -13.921 -3.830 1.00 3.92 O ATOM 1276 OE2 GLU A 81 -0.085 -15.063 -5.571 1.00 5.49 O ATOM 0 H GLU A 81 -0.934 -12.962 -2.607 1.00 1.85 H new ATOM 0 HA GLU A 81 -2.861 -15.170 -2.199 1.00 2.22 H new ATOM 0 HB2 GLU A 81 0.171 -14.915 -1.711 1.00 2.55 H new ATOM 0 HB3 GLU A 81 -0.726 -16.371 -1.329 1.00 2.55 H new ATOM 0 HG2 GLU A 81 0.095 -16.855 -3.496 1.00 3.49 H new ATOM 0 HG3 GLU A 81 -1.529 -16.291 -3.838 1.00 3.49 H new ATOM 1283 N ASN A 82 -2.851 -13.404 0.107 1.00 2.01 N ATOM 1284 CA ASN A 82 -3.132 -13.216 1.572 1.00 2.04 C ATOM 1285 C ASN A 82 -4.513 -12.623 1.768 1.00 1.86 C ATOM 1286 O ASN A 82 -5.198 -12.935 2.722 1.00 2.16 O ATOM 1287 CB ASN A 82 -2.110 -12.280 2.227 1.00 1.87 C ATOM 1288 CG ASN A 82 -0.838 -13.060 2.550 1.00 2.18 C ATOM 1289 OD1 ASN A 82 -0.757 -13.758 3.539 1.00 2.86 O ATOM 1290 ND2 ASN A 82 0.168 -12.977 1.738 1.00 1.82 N ATOM 0 H ASN A 82 -3.177 -12.655 -0.504 1.00 2.01 H new ATOM 0 HA ASN A 82 -3.068 -14.198 2.040 1.00 2.04 H new ATOM 0 HB2 ASN A 82 -1.880 -11.450 1.559 1.00 1.87 H new ATOM 0 HB3 ASN A 82 -2.527 -11.850 3.138 1.00 1.87 H new ATOM 0 HD21 ASN A 82 1.024 -13.497 1.931 1.00 1.82 H new ATOM 0 HD22 ASN A 82 0.104 -12.391 0.905 1.00 1.82 H new ATOM 1297 N LEU A 83 -4.879 -11.748 0.877 1.00 1.44 N ATOM 1298 CA LEU A 83 -6.213 -11.083 0.983 1.00 1.31 C ATOM 1299 C LEU A 83 -7.155 -11.546 -0.141 1.00 1.74 C ATOM 1300 O LEU A 83 -8.362 -11.503 0.013 1.00 1.99 O ATOM 1301 CB LEU A 83 -5.997 -9.567 0.877 1.00 0.87 C ATOM 1302 CG LEU A 83 -4.759 -9.147 1.699 1.00 0.98 C ATOM 1303 CD1 LEU A 83 -4.525 -7.648 1.526 1.00 1.30 C ATOM 1304 CD2 LEU A 83 -4.978 -9.444 3.190 1.00 1.38 C ATOM 0 H LEU A 83 -4.314 -11.461 0.077 1.00 1.44 H new ATOM 0 HA LEU A 83 -6.673 -11.347 1.935 1.00 1.31 H new ATOM 0 HB2 LEU A 83 -5.863 -9.283 -0.167 1.00 0.87 H new ATOM 0 HB3 LEU A 83 -6.880 -9.040 1.240 1.00 0.87 H new ATOM 0 HG LEU A 83 -3.896 -9.710 1.344 1.00 0.98 H new ATOM 0 HD11 LEU A 83 -3.652 -7.347 2.105 1.00 1.30 H new ATOM 0 HD12 LEU A 83 -4.357 -7.425 0.472 1.00 1.30 H new ATOM 0 HD13 LEU A 83 -5.400 -7.100 1.877 1.00 1.30 H new ATOM 0 HD21 LEU A 83 -4.096 -9.142 3.755 1.00 1.38 H new ATOM 0 HD22 LEU A 83 -5.845 -8.889 3.548 1.00 1.38 H new ATOM 0 HD23 LEU A 83 -5.148 -10.512 3.327 1.00 1.38 H new ATOM 1316 N ASP A 84 -6.571 -11.956 -1.239 1.00 2.34 N ATOM 1317 CA ASP A 84 -7.387 -12.421 -2.407 1.00 2.96 C ATOM 1318 C ASP A 84 -7.659 -13.917 -2.302 1.00 2.93 C ATOM 1319 O ASP A 84 -8.764 -14.333 -2.030 1.00 2.96 O ATOM 1320 CB ASP A 84 -6.584 -12.183 -3.704 1.00 4.65 C ATOM 1321 CG ASP A 84 -7.307 -11.316 -4.743 1.00 5.84 C ATOM 1322 OD1 ASP A 84 -8.263 -10.646 -4.368 1.00 6.57 O ATOM 1323 OD2 ASP A 84 -6.817 -11.354 -5.865 1.00 6.47 O ATOM 0 H ASP A 84 -5.561 -11.989 -1.379 1.00 2.34 H new ATOM 0 HA ASP A 84 -8.328 -11.872 -2.416 1.00 2.96 H new ATOM 0 HB2 ASP A 84 -5.636 -11.709 -3.449 1.00 4.65 H new ATOM 0 HB3 ASP A 84 -6.348 -13.147 -4.154 1.00 4.65 H new ATOM 1328 N ALA A 85 -6.586 -14.632 -2.491 1.00 4.09 N ATOM 1329 CA ALA A 85 -6.528 -16.131 -2.481 1.00 5.66 C ATOM 1330 C ALA A 85 -5.685 -16.536 -3.701 1.00 7.81 C ATOM 1331 O ALA A 85 -4.481 -16.606 -3.521 1.00 8.72 O ATOM 1332 CB ALA A 85 -7.925 -16.784 -2.585 1.00 6.18 C ATOM 0 H ALA A 85 -5.676 -14.205 -2.666 1.00 4.09 H new ATOM 0 HA ALA A 85 -6.100 -16.471 -1.538 1.00 5.66 H new ATOM 0 HB1 ALA A 85 -7.821 -17.869 -2.573 1.00 6.18 H new ATOM 0 HB2 ALA A 85 -8.538 -16.469 -1.740 1.00 6.18 H new ATOM 0 HB3 ALA A 85 -8.403 -16.475 -3.515 1.00 6.18 H new TER 1338 ALA A 85