USER MOD reduce.3.24.130724 H: found=0, std=0, add=600, rem=0, adj=23 USER MOD reduce.3.24.130724 removed 600 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 25 HIS : no HD1:sc= 0.572 K(o=0.94,f=-0.92) USER MOD Set 1.2: A 26 GLN :FLIP amide:sc= 0.373 F(o=-0.65,f=0.94) USER MOD Set 2.1: A 6 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Set 2.2: A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -151:sc= 1.01 (180deg=0.546) USER MOD Single : A 3 HIS : no HD1:sc=-0.000267 X(o=-0.00027,f=-0.0011) USER MOD Single : A 4 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 5 HIS : no HE2:sc= 0.267 K(o=0.27,f=-0.95) USER MOD Single : A 7 HIS : no HD1:sc= 0 X(o=0,f=-0.0026) USER MOD Single : A 8 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 11 MET CE :methyl -164:sc= 0 (180deg=-0.331) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -1.26 K(o=-1.3,f=-5.2!) USER MOD Single : A 22 LYS NZ :NH3+ -164:sc= 0.193 (180deg=0.0989) USER MOD Single : A 24 SER OG : rot 83:sc= 0.322 USER MOD Single : A 27 LYS NZ :NH3+ 173:sc= -0.0103 (180deg=-0.0831) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 36 HIS : no HD1:sc= -0.0525 X(o=-0.053,f=-0.073) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 ASN :FLIP amide:sc= -0.0673 F(o=-1.1,f=-0.067) USER MOD Single : A 42 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00953) USER MOD Single : A 44 THR OG1 : rot -170:sc= -0.375 USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 GLN :FLIP amide:sc= -0.35 F(o=-1.5,f=-0.35) USER MOD Single : A 49 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0334) USER MOD Single : A 53 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 54 ASN : amide:sc= 0.662 K(o=0.66,f=0) USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 THR OG1 : rot -72:sc= 0.736 USER MOD Single : A 60 LYS NZ :NH3+ 141:sc= -1.01 (180deg=-2.85!) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 GLN : amide:sc= -0.025 X(o=-0.025,f=0.0037) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 66 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 17.673 12.477 1.140 1.00 31.21 N ATOM 2 CA MET A 1 18.055 11.497 2.189 1.00 13.24 C ATOM 3 C MET A 1 17.505 10.085 1.869 1.00 11.44 C ATOM 4 O MET A 1 16.602 9.936 1.030 1.00 34.34 O ATOM 5 CB MET A 1 17.568 11.976 3.588 1.00 74.45 C ATOM 6 CG MET A 1 16.040 12.039 3.765 1.00 21.40 C ATOM 7 SD MET A 1 15.258 13.191 2.607 1.00 71.21 S ATOM 8 CE MET A 1 13.511 12.855 2.879 1.00 22.50 C ATOM 0 H1 MET A 1 18.395 13.223 1.083 1.00 31.21 H new ATOM 0 H2 MET A 1 17.602 11.993 0.222 1.00 31.21 H new ATOM 0 H3 MET A 1 16.754 12.902 1.380 1.00 31.21 H new ATOM 0 HA MET A 1 19.143 11.432 2.206 1.00 13.24 H new ATOM 0 HB2 MET A 1 17.978 11.308 4.346 1.00 74.45 H new ATOM 0 HB3 MET A 1 17.981 12.967 3.779 1.00 74.45 H new ATOM 0 HG2 MET A 1 15.619 11.044 3.623 1.00 21.40 H new ATOM 0 HG3 MET A 1 15.807 12.341 4.786 1.00 21.40 H new ATOM 0 HE1 MET A 1 12.912 13.495 2.231 1.00 22.50 H new ATOM 0 HE2 MET A 1 13.302 11.810 2.651 1.00 22.50 H new ATOM 0 HE3 MET A 1 13.259 13.057 3.920 1.00 22.50 H new ATOM 20 N GLY A 2 18.063 9.056 2.539 1.00 44.14 N ATOM 21 CA GLY A 2 17.591 7.670 2.399 1.00 51.53 C ATOM 22 C GLY A 2 18.013 6.998 1.087 1.00 61.01 C ATOM 23 O GLY A 2 17.203 6.325 0.441 1.00 51.12 O ATOM 0 H GLY A 2 18.845 9.164 3.185 1.00 44.14 H new ATOM 0 HA2 GLY A 2 17.970 7.082 3.235 1.00 51.53 H new ATOM 0 HA3 GLY A 2 16.503 7.659 2.468 1.00 51.53 H new ATOM 27 N HIS A 3 19.295 7.161 0.708 1.00 43.40 N ATOM 28 CA HIS A 3 19.832 6.612 -0.567 1.00 43.21 C ATOM 29 C HIS A 3 20.479 5.210 -0.404 1.00 23.32 C ATOM 30 O HIS A 3 21.105 4.710 -1.338 1.00 22.25 O ATOM 31 CB HIS A 3 20.825 7.612 -1.223 1.00 3.44 C ATOM 32 CG HIS A 3 22.063 7.931 -0.423 1.00 54.54 C ATOM 33 ND1 HIS A 3 23.224 7.194 -0.507 1.00 70.44 N ATOM 34 CD2 HIS A 3 22.333 8.939 0.447 1.00 51.24 C ATOM 35 CE1 HIS A 3 24.141 7.725 0.273 1.00 44.43 C ATOM 36 NE2 HIS A 3 23.629 8.781 0.857 1.00 24.22 N ATOM 0 H HIS A 3 19.985 7.668 1.263 1.00 43.40 H new ATOM 0 HA HIS A 3 18.978 6.478 -1.231 1.00 43.21 H new ATOM 0 HB2 HIS A 3 21.133 7.208 -2.187 1.00 3.44 H new ATOM 0 HB3 HIS A 3 20.294 8.543 -1.422 1.00 3.44 H new ATOM 0 HD2 HIS A 3 21.653 9.718 0.757 1.00 51.24 H new ATOM 0 HE1 HIS A 3 25.146 7.354 0.409 1.00 44.43 H new ATOM 0 HE2 HIS A 3 24.119 9.389 1.513 1.00 24.22 H new ATOM 45 N HIS A 4 20.312 4.570 0.769 1.00 61.44 N ATOM 46 CA HIS A 4 20.768 3.175 0.994 1.00 2.11 C ATOM 47 C HIS A 4 19.558 2.210 1.023 1.00 34.54 C ATOM 48 O HIS A 4 18.761 2.224 1.971 1.00 63.42 O ATOM 49 CB HIS A 4 21.590 3.069 2.301 1.00 60.34 C ATOM 50 CG HIS A 4 22.145 1.688 2.569 1.00 11.22 C ATOM 51 ND1 HIS A 4 23.053 1.065 1.736 1.00 41.34 N ATOM 52 CD2 HIS A 4 21.895 0.796 3.560 1.00 43.03 C ATOM 53 CE1 HIS A 4 23.327 -0.137 2.198 1.00 11.10 C ATOM 54 NE2 HIS A 4 22.641 -0.323 3.301 1.00 2.34 N ATOM 0 H HIS A 4 19.864 4.994 1.581 1.00 61.44 H new ATOM 0 HA HIS A 4 21.416 2.887 0.166 1.00 2.11 H new ATOM 0 HB2 HIS A 4 22.416 3.779 2.257 1.00 60.34 H new ATOM 0 HB3 HIS A 4 20.960 3.365 3.139 1.00 60.34 H new ATOM 0 HD2 HIS A 4 21.230 0.941 4.399 1.00 43.03 H new ATOM 0 HE1 HIS A 4 24.002 -0.849 1.746 1.00 11.10 H new ATOM 0 HE2 HIS A 4 22.660 -1.167 3.874 1.00 2.34 H new ATOM 63 N HIS A 5 19.436 1.374 -0.025 1.00 72.55 N ATOM 64 CA HIS A 5 18.319 0.409 -0.180 1.00 3.15 C ATOM 65 C HIS A 5 18.640 -0.640 -1.276 1.00 43.34 C ATOM 66 O HIS A 5 19.727 -0.630 -1.860 1.00 75.31 O ATOM 67 CB HIS A 5 16.985 1.155 -0.487 1.00 50.05 C ATOM 68 CG HIS A 5 16.994 1.979 -1.750 1.00 21.42 C ATOM 69 ND1 HIS A 5 16.543 1.506 -2.962 1.00 52.04 N ATOM 70 CD2 HIS A 5 17.382 3.258 -1.978 1.00 34.11 C ATOM 71 CE1 HIS A 5 16.644 2.450 -3.867 1.00 65.14 C ATOM 72 NE2 HIS A 5 17.148 3.522 -3.299 1.00 32.10 N ATOM 0 H HIS A 5 20.108 1.345 -0.792 1.00 72.55 H new ATOM 0 HA HIS A 5 18.196 -0.124 0.763 1.00 3.15 H new ATOM 0 HB2 HIS A 5 16.183 0.421 -0.555 1.00 50.05 H new ATOM 0 HB3 HIS A 5 16.749 1.808 0.354 1.00 50.05 H new ATOM 0 HD1 HIS A 5 16.185 0.566 -3.130 1.00 52.04 H new ATOM 0 HD2 HIS A 5 17.798 3.941 -1.252 1.00 34.11 H new ATOM 0 HE1 HIS A 5 16.360 2.361 -4.905 1.00 65.14 H new ATOM 81 N HIS A 6 17.674 -1.540 -1.543 1.00 50.32 N ATOM 82 CA HIS A 6 17.831 -2.637 -2.533 1.00 21.34 C ATOM 83 C HIS A 6 17.520 -2.160 -3.981 1.00 4.23 C ATOM 84 O HIS A 6 16.810 -1.164 -4.177 1.00 3.23 O ATOM 85 CB HIS A 6 16.908 -3.819 -2.152 1.00 13.30 C ATOM 86 CG HIS A 6 17.068 -4.325 -0.737 1.00 43.21 C ATOM 87 ND1 HIS A 6 16.006 -4.750 0.040 1.00 71.32 N ATOM 88 CD2 HIS A 6 18.171 -4.493 0.032 1.00 74.44 C ATOM 89 CE1 HIS A 6 16.451 -5.147 1.212 1.00 25.41 C ATOM 90 NE2 HIS A 6 17.758 -5.002 1.236 1.00 75.42 N ATOM 0 H HIS A 6 16.764 -1.532 -1.083 1.00 50.32 H new ATOM 0 HA HIS A 6 18.872 -2.961 -2.512 1.00 21.34 H new ATOM 0 HB2 HIS A 6 15.872 -3.513 -2.297 1.00 13.30 H new ATOM 0 HB3 HIS A 6 17.096 -4.643 -2.840 1.00 13.30 H new ATOM 0 HD2 HIS A 6 19.188 -4.267 -0.252 1.00 74.44 H new ATOM 0 HE1 HIS A 6 15.844 -5.528 2.020 1.00 25.41 H new ATOM 0 HE2 HIS A 6 18.366 -5.231 2.023 1.00 75.42 H new ATOM 99 N HIS A 7 18.055 -2.888 -4.988 1.00 5.41 N ATOM 100 CA HIS A 7 17.869 -2.550 -6.425 1.00 14.21 C ATOM 101 C HIS A 7 16.512 -3.078 -6.958 1.00 55.35 C ATOM 102 O HIS A 7 15.598 -2.299 -7.220 1.00 50.12 O ATOM 103 CB HIS A 7 19.026 -3.120 -7.290 1.00 2.31 C ATOM 104 CG HIS A 7 20.401 -2.635 -6.920 1.00 32.05 C ATOM 105 ND1 HIS A 7 21.259 -3.357 -6.119 1.00 4.22 N ATOM 106 CD2 HIS A 7 21.088 -1.518 -7.276 1.00 22.43 C ATOM 107 CE1 HIS A 7 22.397 -2.712 -5.996 1.00 43.23 C ATOM 108 NE2 HIS A 7 22.322 -1.600 -6.686 1.00 3.42 N ATOM 0 H HIS A 7 18.624 -3.720 -4.833 1.00 5.41 H new ATOM 0 HA HIS A 7 17.875 -1.463 -6.501 1.00 14.21 H new ATOM 0 HB2 HIS A 7 19.010 -4.208 -7.218 1.00 2.31 H new ATOM 0 HB3 HIS A 7 18.837 -2.867 -8.333 1.00 2.31 H new ATOM 0 HD2 HIS A 7 20.729 -0.717 -7.905 1.00 22.43 H new ATOM 0 HE1 HIS A 7 23.251 -3.042 -5.423 1.00 43.23 H new ATOM 0 HE2 HIS A 7 23.065 -0.906 -6.770 1.00 3.42 H new ATOM 117 N HIS A 8 16.397 -4.414 -7.120 1.00 32.34 N ATOM 118 CA HIS A 8 15.169 -5.063 -7.643 1.00 62.43 C ATOM 119 C HIS A 8 14.038 -5.095 -6.588 1.00 31.31 C ATOM 120 O HIS A 8 12.865 -4.953 -6.937 1.00 44.01 O ATOM 121 CB HIS A 8 15.480 -6.488 -8.163 1.00 74.24 C ATOM 122 CG HIS A 8 16.222 -6.516 -9.476 1.00 31.41 C ATOM 123 ND1 HIS A 8 15.584 -6.625 -10.695 1.00 14.31 N ATOM 124 CD2 HIS A 8 17.545 -6.431 -9.762 1.00 35.03 C ATOM 125 CE1 HIS A 8 16.477 -6.611 -11.663 1.00 13.44 C ATOM 126 NE2 HIS A 8 17.671 -6.496 -11.125 1.00 41.02 N ATOM 0 H HIS A 8 17.144 -5.071 -6.895 1.00 32.34 H new ATOM 0 HA HIS A 8 14.813 -4.460 -8.479 1.00 62.43 H new ATOM 0 HB2 HIS A 8 16.069 -7.016 -7.413 1.00 74.24 H new ATOM 0 HB3 HIS A 8 14.544 -7.035 -8.275 1.00 74.24 H new ATOM 0 HD2 HIS A 8 18.349 -6.331 -9.048 1.00 35.03 H new ATOM 0 HE1 HIS A 8 16.264 -6.682 -12.719 1.00 13.44 H new ATOM 0 HE2 HIS A 8 18.551 -6.461 -11.640 1.00 41.02 H new ATOM 135 N SER A 9 14.390 -5.300 -5.305 1.00 24.33 N ATOM 136 CA SER A 9 13.432 -5.158 -4.179 1.00 10.33 C ATOM 137 C SER A 9 13.149 -3.654 -3.929 1.00 60.15 C ATOM 138 O SER A 9 13.713 -3.024 -3.022 1.00 12.52 O ATOM 139 CB SER A 9 13.968 -5.865 -2.914 1.00 41.23 C ATOM 140 OG SER A 9 13.123 -5.659 -1.790 1.00 2.33 O ATOM 0 H SER A 9 15.332 -5.565 -5.016 1.00 24.33 H new ATOM 0 HA SER A 9 12.490 -5.643 -4.437 1.00 10.33 H new ATOM 0 HB2 SER A 9 14.060 -6.934 -3.107 1.00 41.23 H new ATOM 0 HB3 SER A 9 14.968 -5.495 -2.688 1.00 41.23 H new ATOM 0 HG SER A 9 13.496 -6.123 -1.011 1.00 2.33 H new ATOM 146 N HIS A 10 12.292 -3.093 -4.803 1.00 20.22 N ATOM 147 CA HIS A 10 12.032 -1.646 -4.903 1.00 4.11 C ATOM 148 C HIS A 10 10.813 -1.400 -5.818 1.00 43.52 C ATOM 149 O HIS A 10 10.885 -1.670 -7.025 1.00 65.02 O ATOM 150 CB HIS A 10 13.286 -0.922 -5.476 1.00 51.52 C ATOM 151 CG HIS A 10 13.132 0.563 -5.679 1.00 64.31 C ATOM 152 ND1 HIS A 10 13.013 1.457 -4.639 1.00 54.22 N ATOM 153 CD2 HIS A 10 13.076 1.309 -6.811 1.00 33.50 C ATOM 154 CE1 HIS A 10 12.888 2.673 -5.116 1.00 41.11 C ATOM 155 NE2 HIS A 10 12.920 2.613 -6.427 1.00 63.32 N ATOM 0 H HIS A 10 11.752 -3.643 -5.471 1.00 20.22 H new ATOM 0 HA HIS A 10 11.818 -1.248 -3.911 1.00 4.11 H new ATOM 0 HB2 HIS A 10 14.125 -1.095 -4.803 1.00 51.52 H new ATOM 0 HB3 HIS A 10 13.544 -1.378 -6.432 1.00 51.52 H new ATOM 0 HD2 HIS A 10 13.142 0.942 -7.825 1.00 33.50 H new ATOM 0 HE1 HIS A 10 12.777 3.572 -4.529 1.00 41.11 H new ATOM 0 HE2 HIS A 10 12.841 3.410 -7.058 1.00 63.32 H new ATOM 164 N MET A 11 9.704 -0.912 -5.236 1.00 22.31 N ATOM 165 CA MET A 11 8.500 -0.499 -5.994 1.00 74.31 C ATOM 166 C MET A 11 8.821 0.647 -7.001 1.00 15.00 C ATOM 167 O MET A 11 9.724 1.458 -6.765 1.00 13.34 O ATOM 168 CB MET A 11 7.367 -0.062 -5.020 1.00 62.30 C ATOM 169 CG MET A 11 6.816 -1.178 -4.109 1.00 43.15 C ATOM 170 SD MET A 11 8.035 -1.812 -2.928 1.00 21.32 S ATOM 171 CE MET A 11 7.072 -3.030 -2.024 1.00 32.22 C ATOM 0 H MET A 11 9.612 -0.791 -4.227 1.00 22.31 H new ATOM 0 HA MET A 11 8.160 -1.361 -6.568 1.00 74.31 H new ATOM 0 HB2 MET A 11 7.742 0.746 -4.391 1.00 62.30 H new ATOM 0 HB3 MET A 11 6.544 0.346 -5.606 1.00 62.30 H new ATOM 0 HG2 MET A 11 5.954 -0.797 -3.561 1.00 43.15 H new ATOM 0 HG3 MET A 11 6.461 -2.001 -4.729 1.00 43.15 H new ATOM 0 HE1 MET A 11 7.590 -3.291 -1.101 1.00 32.22 H new ATOM 0 HE2 MET A 11 6.092 -2.616 -1.786 1.00 32.22 H new ATOM 0 HE3 MET A 11 6.949 -3.924 -2.636 1.00 32.22 H new ATOM 181 N SER A 12 8.049 0.714 -8.106 1.00 74.43 N ATOM 182 CA SER A 12 8.273 1.710 -9.196 1.00 23.42 C ATOM 183 C SER A 12 7.929 3.132 -8.715 1.00 45.33 C ATOM 184 O SER A 12 7.121 3.271 -7.814 1.00 14.54 O ATOM 185 CB SER A 12 7.422 1.353 -10.431 1.00 74.11 C ATOM 186 OG SER A 12 7.705 0.044 -10.891 1.00 40.42 O ATOM 0 H SER A 12 7.259 0.091 -8.275 1.00 74.43 H new ATOM 0 HA SER A 12 9.327 1.682 -9.471 1.00 23.42 H new ATOM 0 HB2 SER A 12 6.364 1.432 -10.181 1.00 74.11 H new ATOM 0 HB3 SER A 12 7.616 2.071 -11.228 1.00 74.11 H new ATOM 0 HG SER A 12 7.150 -0.155 -11.673 1.00 40.42 H new ATOM 192 N HIS A 13 8.545 4.175 -9.326 1.00 73.31 N ATOM 193 CA HIS A 13 8.353 5.599 -8.919 1.00 62.51 C ATOM 194 C HIS A 13 6.855 5.985 -8.798 1.00 31.22 C ATOM 195 O HIS A 13 6.395 6.372 -7.718 1.00 51.41 O ATOM 196 CB HIS A 13 9.083 6.556 -9.906 1.00 75.33 C ATOM 197 CG HIS A 13 8.968 8.025 -9.547 1.00 53.20 C ATOM 198 ND1 HIS A 13 9.777 8.642 -8.619 1.00 64.42 N ATOM 199 CD2 HIS A 13 8.107 8.986 -9.973 1.00 64.12 C ATOM 200 CE1 HIS A 13 9.415 9.902 -8.486 1.00 1.41 C ATOM 201 NE2 HIS A 13 8.410 10.134 -9.296 1.00 5.10 N ATOM 0 H HIS A 13 9.186 4.059 -10.111 1.00 73.31 H new ATOM 0 HA HIS A 13 8.793 5.707 -7.928 1.00 62.51 H new ATOM 0 HB2 HIS A 13 10.138 6.284 -9.944 1.00 75.33 H new ATOM 0 HB3 HIS A 13 8.678 6.405 -10.907 1.00 75.33 H new ATOM 0 HD2 HIS A 13 7.327 8.865 -10.710 1.00 64.12 H new ATOM 0 HE1 HIS A 13 9.869 10.622 -7.822 1.00 1.41 H new ATOM 0 HE2 HIS A 13 7.931 11.028 -9.404 1.00 5.10 H new ATOM 210 N THR A 14 6.107 5.852 -9.910 1.00 10.43 N ATOM 211 CA THR A 14 4.671 6.206 -9.957 1.00 74.04 C ATOM 212 C THR A 14 3.812 5.258 -9.081 1.00 52.25 C ATOM 213 O THR A 14 2.784 5.666 -8.533 1.00 3.51 O ATOM 214 CB THR A 14 4.121 6.211 -11.424 1.00 70.13 C ATOM 215 OG1 THR A 14 5.054 6.878 -12.299 1.00 32.41 O ATOM 216 CG2 THR A 14 2.754 6.920 -11.516 1.00 43.13 C ATOM 0 H THR A 14 6.474 5.500 -10.794 1.00 10.43 H new ATOM 0 HA THR A 14 4.593 7.215 -9.553 1.00 74.04 H new ATOM 0 HB THR A 14 3.995 5.172 -11.729 1.00 70.13 H new ATOM 0 HG1 THR A 14 4.703 6.875 -13.214 1.00 32.41 H new ATOM 0 HG21 THR A 14 2.404 6.904 -12.548 1.00 43.13 H new ATOM 0 HG22 THR A 14 2.033 6.405 -10.881 1.00 43.13 H new ATOM 0 HG23 THR A 14 2.857 7.953 -11.184 1.00 43.13 H new ATOM 224 N GLN A 15 4.258 3.996 -8.947 1.00 21.04 N ATOM 225 CA GLN A 15 3.604 3.000 -8.073 1.00 32.10 C ATOM 226 C GLN A 15 3.668 3.424 -6.592 1.00 73.22 C ATOM 227 O GLN A 15 2.673 3.317 -5.867 1.00 13.30 O ATOM 228 CB GLN A 15 4.264 1.619 -8.280 1.00 4.45 C ATOM 229 CG GLN A 15 3.761 0.511 -7.340 1.00 54.43 C ATOM 230 CD GLN A 15 4.313 -0.855 -7.712 1.00 45.20 C ATOM 231 OE1 GLN A 15 5.380 -1.251 -7.270 1.00 2.45 O ATOM 232 NE2 GLN A 15 3.599 -1.589 -8.538 1.00 61.43 N ATOM 0 H GLN A 15 5.077 3.637 -9.438 1.00 21.04 H new ATOM 0 HA GLN A 15 2.550 2.937 -8.345 1.00 32.10 H new ATOM 0 HB2 GLN A 15 4.097 1.304 -9.310 1.00 4.45 H new ATOM 0 HB3 GLN A 15 5.341 1.724 -8.149 1.00 4.45 H new ATOM 0 HG2 GLN A 15 4.047 0.749 -6.315 1.00 54.43 H new ATOM 0 HG3 GLN A 15 2.672 0.480 -7.368 1.00 54.43 H new ATOM 0 HE21 GLN A 15 2.710 -1.237 -8.895 1.00 61.43 H new ATOM 0 HE22 GLN A 15 3.934 -2.510 -8.822 1.00 61.43 H new ATOM 241 N VAL A 16 4.853 3.913 -6.163 1.00 43.12 N ATOM 242 CA VAL A 16 5.050 4.464 -4.813 1.00 34.34 C ATOM 243 C VAL A 16 4.148 5.700 -4.602 1.00 24.34 C ATOM 244 O VAL A 16 3.604 5.857 -3.526 1.00 74.03 O ATOM 245 CB VAL A 16 6.560 4.829 -4.517 1.00 32.44 C ATOM 246 CG1 VAL A 16 6.733 5.473 -3.115 1.00 25.52 C ATOM 247 CG2 VAL A 16 7.472 3.583 -4.652 1.00 25.01 C ATOM 0 H VAL A 16 5.692 3.935 -6.743 1.00 43.12 H new ATOM 0 HA VAL A 16 4.768 3.683 -4.107 1.00 34.34 H new ATOM 0 HB VAL A 16 6.862 5.564 -5.263 1.00 32.44 H new ATOM 0 HG11 VAL A 16 7.784 5.709 -2.950 1.00 25.52 H new ATOM 0 HG12 VAL A 16 6.143 6.388 -3.059 1.00 25.52 H new ATOM 0 HG13 VAL A 16 6.393 4.775 -2.350 1.00 25.52 H new ATOM 0 HG21 VAL A 16 8.504 3.863 -4.443 1.00 25.01 H new ATOM 0 HG22 VAL A 16 7.153 2.820 -3.942 1.00 25.01 H new ATOM 0 HG23 VAL A 16 7.401 3.188 -5.666 1.00 25.01 H new ATOM 257 N ILE A 17 3.971 6.546 -5.652 1.00 41.20 N ATOM 258 CA ILE A 17 3.043 7.714 -5.597 1.00 14.40 C ATOM 259 C ILE A 17 1.620 7.256 -5.192 1.00 64.22 C ATOM 260 O ILE A 17 1.030 7.801 -4.265 1.00 71.34 O ATOM 261 CB ILE A 17 2.957 8.480 -6.980 1.00 4.02 C ATOM 262 CG1 ILE A 17 4.368 8.921 -7.488 1.00 4.12 C ATOM 263 CG2 ILE A 17 2.000 9.700 -6.906 1.00 3.23 C ATOM 264 CD1 ILE A 17 5.126 9.873 -6.584 1.00 31.20 C ATOM 0 H ILE A 17 4.455 6.444 -6.544 1.00 41.20 H new ATOM 0 HA ILE A 17 3.447 8.398 -4.851 1.00 14.40 H new ATOM 0 HB ILE A 17 2.545 7.774 -7.701 1.00 4.02 H new ATOM 0 HG12 ILE A 17 4.976 8.028 -7.635 1.00 4.12 H new ATOM 0 HG13 ILE A 17 4.251 9.392 -8.464 1.00 4.12 H new ATOM 0 HG21 ILE A 17 1.970 10.198 -7.875 1.00 3.23 H new ATOM 0 HG22 ILE A 17 0.999 9.361 -6.640 1.00 3.23 H new ATOM 0 HG23 ILE A 17 2.359 10.399 -6.150 1.00 3.23 H new ATOM 0 HD11 ILE A 17 6.090 10.112 -7.034 1.00 31.20 H new ATOM 0 HD12 ILE A 17 4.549 10.789 -6.454 1.00 31.20 H new ATOM 0 HD13 ILE A 17 5.285 9.404 -5.613 1.00 31.20 H new ATOM 276 N GLU A 18 1.117 6.211 -5.882 1.00 43.24 N ATOM 277 CA GLU A 18 -0.226 5.628 -5.639 1.00 64.44 C ATOM 278 C GLU A 18 -0.344 5.003 -4.226 1.00 70.23 C ATOM 279 O GLU A 18 -1.353 5.189 -3.531 1.00 60.34 O ATOM 280 CB GLU A 18 -0.523 4.560 -6.717 1.00 40.43 C ATOM 281 CG GLU A 18 -0.432 5.067 -8.170 1.00 71.55 C ATOM 282 CD GLU A 18 -1.486 6.133 -8.505 1.00 11.03 C ATOM 283 OE1 GLU A 18 -2.642 5.761 -8.809 1.00 43.10 O ATOM 284 OE2 GLU A 18 -1.175 7.342 -8.464 1.00 50.20 O ATOM 0 H GLU A 18 1.631 5.743 -6.628 1.00 43.24 H new ATOM 0 HA GLU A 18 -0.958 6.434 -5.698 1.00 64.44 H new ATOM 0 HB2 GLU A 18 0.175 3.733 -6.591 1.00 40.43 H new ATOM 0 HB3 GLU A 18 -1.523 4.161 -6.548 1.00 40.43 H new ATOM 0 HG2 GLU A 18 0.562 5.481 -8.342 1.00 71.55 H new ATOM 0 HG3 GLU A 18 -0.548 4.224 -8.850 1.00 71.55 H new ATOM 291 N LEU A 19 0.703 4.265 -3.824 1.00 13.35 N ATOM 292 CA LEU A 19 0.825 3.682 -2.468 1.00 61.02 C ATOM 293 C LEU A 19 0.814 4.787 -1.374 1.00 30.34 C ATOM 294 O LEU A 19 0.185 4.623 -0.333 1.00 55.41 O ATOM 295 CB LEU A 19 2.139 2.851 -2.384 1.00 61.04 C ATOM 296 CG LEU A 19 2.165 1.475 -3.113 1.00 74.05 C ATOM 297 CD1 LEU A 19 3.603 0.913 -3.198 1.00 15.12 C ATOM 298 CD2 LEU A 19 1.218 0.464 -2.420 1.00 0.12 C ATOM 0 H LEU A 19 1.495 4.052 -4.430 1.00 13.35 H new ATOM 0 HA LEU A 19 -0.033 3.034 -2.288 1.00 61.02 H new ATOM 0 HB2 LEU A 19 2.949 3.460 -2.785 1.00 61.04 H new ATOM 0 HB3 LEU A 19 2.362 2.679 -1.331 1.00 61.04 H new ATOM 0 HG LEU A 19 1.808 1.632 -4.131 1.00 74.05 H new ATOM 0 HD11 LEU A 19 3.588 -0.048 -3.712 1.00 15.12 H new ATOM 0 HD12 LEU A 19 4.234 1.610 -3.750 1.00 15.12 H new ATOM 0 HD13 LEU A 19 4.002 0.780 -2.192 1.00 15.12 H new ATOM 0 HD21 LEU A 19 1.254 -0.489 -2.948 1.00 0.12 H new ATOM 0 HD22 LEU A 19 1.534 0.319 -1.387 1.00 0.12 H new ATOM 0 HD23 LEU A 19 0.199 0.850 -2.437 1.00 0.12 H new ATOM 310 N GLU A 20 1.512 5.908 -1.651 1.00 45.00 N ATOM 311 CA GLU A 20 1.631 7.075 -0.741 1.00 55.25 C ATOM 312 C GLU A 20 0.304 7.853 -0.637 1.00 1.44 C ATOM 313 O GLU A 20 0.013 8.430 0.400 1.00 10.43 O ATOM 314 CB GLU A 20 2.760 8.026 -1.239 1.00 63.12 C ATOM 315 CG GLU A 20 4.208 7.502 -1.045 1.00 43.44 C ATOM 316 CD GLU A 20 4.778 7.743 0.359 1.00 12.12 C ATOM 317 OE1 GLU A 20 4.564 6.921 1.274 1.00 2.01 O ATOM 318 OE2 GLU A 20 5.442 8.781 0.560 1.00 34.20 O ATOM 0 H GLU A 20 2.019 6.033 -2.527 1.00 45.00 H new ATOM 0 HA GLU A 20 1.879 6.698 0.251 1.00 55.25 H new ATOM 0 HB2 GLU A 20 2.603 8.224 -2.299 1.00 63.12 H new ATOM 0 HB3 GLU A 20 2.664 8.979 -0.719 1.00 63.12 H new ATOM 0 HG2 GLU A 20 4.227 6.433 -1.255 1.00 43.44 H new ATOM 0 HG3 GLU A 20 4.858 7.982 -1.777 1.00 43.44 H new ATOM 325 N ARG A 21 -0.465 7.896 -1.745 1.00 72.54 N ATOM 326 CA ARG A 21 -1.834 8.469 -1.770 1.00 42.23 C ATOM 327 C ARG A 21 -2.751 7.747 -0.762 1.00 33.54 C ATOM 328 O ARG A 21 -3.443 8.384 0.039 1.00 12.21 O ATOM 329 CB ARG A 21 -2.437 8.368 -3.197 1.00 0.55 C ATOM 330 CG ARG A 21 -1.745 9.257 -4.247 1.00 0.20 C ATOM 331 CD ARG A 21 -2.262 9.003 -5.673 1.00 51.43 C ATOM 332 NE ARG A 21 -3.719 9.227 -5.791 1.00 13.14 N ATOM 333 CZ ARG A 21 -4.468 8.858 -6.816 1.00 51.13 C ATOM 334 NH1 ARG A 21 -3.964 8.233 -7.837 1.00 51.54 N ATOM 335 NH2 ARG A 21 -5.732 9.115 -6.796 1.00 14.23 N ATOM 0 H ARG A 21 -0.158 7.536 -2.648 1.00 72.54 H new ATOM 0 HA ARG A 21 -1.765 9.519 -1.486 1.00 42.23 H new ATOM 0 HB2 ARG A 21 -2.385 7.330 -3.527 1.00 0.55 H new ATOM 0 HB3 ARG A 21 -3.493 8.636 -3.151 1.00 0.55 H new ATOM 0 HG2 ARG A 21 -1.901 10.305 -3.990 1.00 0.20 H new ATOM 0 HG3 ARG A 21 -0.670 9.078 -4.217 1.00 0.20 H new ATOM 0 HD2 ARG A 21 -1.739 9.659 -6.369 1.00 51.43 H new ATOM 0 HD3 ARG A 21 -2.030 7.979 -5.964 1.00 51.43 H new ATOM 0 HE ARG A 21 -4.184 9.705 -5.019 1.00 13.14 H new ATOM 0 HH11 ARG A 21 -2.968 8.016 -7.861 1.00 51.54 H new ATOM 0 HH12 ARG A 21 -4.565 7.960 -8.615 1.00 51.54 H new ATOM 0 HH21 ARG A 21 -6.142 9.597 -5.996 1.00 14.23 H new ATOM 0 HH22 ARG A 21 -6.322 8.836 -7.580 1.00 14.23 H new ATOM 349 N LYS A 22 -2.711 6.406 -0.808 1.00 73.23 N ATOM 350 CA LYS A 22 -3.532 5.544 0.060 1.00 24.32 C ATOM 351 C LYS A 22 -2.991 5.516 1.512 1.00 20.23 C ATOM 352 O LYS A 22 -3.771 5.430 2.461 1.00 55.14 O ATOM 353 CB LYS A 22 -3.592 4.111 -0.535 1.00 63.22 C ATOM 354 CG LYS A 22 -4.662 3.198 0.097 1.00 71.22 C ATOM 355 CD LYS A 22 -6.085 3.784 -0.041 1.00 11.44 C ATOM 356 CE LYS A 22 -7.158 2.873 0.559 1.00 21.12 C ATOM 357 NZ LYS A 22 -7.297 1.589 -0.169 1.00 3.31 N ATOM 0 H LYS A 22 -2.109 5.888 -1.448 1.00 73.23 H new ATOM 0 HA LYS A 22 -4.540 5.957 0.101 1.00 24.32 H new ATOM 0 HB2 LYS A 22 -3.782 4.184 -1.606 1.00 63.22 H new ATOM 0 HB3 LYS A 22 -2.616 3.641 -0.416 1.00 63.22 H new ATOM 0 HG2 LYS A 22 -4.627 2.218 -0.378 1.00 71.22 H new ATOM 0 HG3 LYS A 22 -4.433 3.049 1.152 1.00 71.22 H new ATOM 0 HD2 LYS A 22 -6.123 4.756 0.451 1.00 11.44 H new ATOM 0 HD3 LYS A 22 -6.304 3.951 -1.096 1.00 11.44 H new ATOM 0 HE2 LYS A 22 -6.913 2.669 1.601 1.00 21.12 H new ATOM 0 HE3 LYS A 22 -8.115 3.394 0.552 1.00 21.12 H new ATOM 0 HZ1 LYS A 22 -8.195 1.136 0.095 1.00 3.31 H new ATOM 0 HZ2 LYS A 22 -7.288 1.768 -1.193 1.00 3.31 H new ATOM 0 HZ3 LYS A 22 -6.506 0.961 0.080 1.00 3.31 H new ATOM 371 N PHE A 23 -1.655 5.585 1.659 1.00 74.43 N ATOM 372 CA PHE A 23 -0.980 5.658 2.977 1.00 25.32 C ATOM 373 C PHE A 23 -1.302 6.995 3.694 1.00 31.32 C ATOM 374 O PHE A 23 -1.527 7.027 4.905 1.00 34.32 O ATOM 375 CB PHE A 23 0.553 5.484 2.802 1.00 62.30 C ATOM 376 CG PHE A 23 1.316 5.341 4.120 1.00 15.22 C ATOM 377 CD1 PHE A 23 1.256 4.154 4.844 1.00 13.22 C ATOM 378 CD2 PHE A 23 2.079 6.387 4.643 1.00 62.32 C ATOM 379 CE1 PHE A 23 1.920 4.017 6.040 1.00 41.11 C ATOM 380 CE2 PHE A 23 2.743 6.250 5.841 1.00 71.31 C ATOM 381 CZ PHE A 23 2.665 5.064 6.537 1.00 4.23 C ATOM 0 H PHE A 23 -1.009 5.592 0.870 1.00 74.43 H new ATOM 0 HA PHE A 23 -1.355 4.847 3.601 1.00 25.32 H new ATOM 0 HB2 PHE A 23 0.741 4.603 2.188 1.00 62.30 H new ATOM 0 HB3 PHE A 23 0.946 6.342 2.257 1.00 62.30 H new ATOM 0 HD1 PHE A 23 0.678 3.326 4.460 1.00 13.22 H new ATOM 0 HD2 PHE A 23 2.149 7.318 4.099 1.00 62.32 H new ATOM 0 HE1 PHE A 23 1.858 3.089 6.590 1.00 41.11 H new ATOM 0 HE2 PHE A 23 3.324 7.071 6.234 1.00 71.31 H new ATOM 0 HZ PHE A 23 3.189 4.954 7.475 1.00 4.23 H new ATOM 391 N SER A 24 -1.327 8.093 2.920 1.00 53.42 N ATOM 392 CA SER A 24 -1.713 9.436 3.423 1.00 43.33 C ATOM 393 C SER A 24 -3.221 9.510 3.706 1.00 72.42 C ATOM 394 O SER A 24 -3.659 10.315 4.530 1.00 1.13 O ATOM 395 CB SER A 24 -1.308 10.545 2.419 1.00 2.32 C ATOM 396 OG SER A 24 0.101 10.668 2.331 1.00 53.44 O ATOM 0 H SER A 24 -1.082 8.082 1.930 1.00 53.42 H new ATOM 0 HA SER A 24 -1.177 9.600 4.358 1.00 43.33 H new ATOM 0 HB2 SER A 24 -1.718 10.316 1.435 1.00 2.32 H new ATOM 0 HB3 SER A 24 -1.740 11.496 2.730 1.00 2.32 H new ATOM 0 HG SER A 24 0.449 9.999 1.705 1.00 53.44 H new ATOM 402 N HIS A 25 -4.014 8.673 3.008 1.00 3.42 N ATOM 403 CA HIS A 25 -5.468 8.552 3.230 1.00 11.44 C ATOM 404 C HIS A 25 -5.756 7.783 4.536 1.00 14.22 C ATOM 405 O HIS A 25 -6.651 8.139 5.301 1.00 22.33 O ATOM 406 CB HIS A 25 -6.092 7.806 2.021 1.00 11.15 C ATOM 407 CG HIS A 25 -7.590 7.722 2.029 1.00 33.45 C ATOM 408 ND1 HIS A 25 -8.294 6.768 2.735 1.00 53.42 N ATOM 409 CD2 HIS A 25 -8.514 8.480 1.408 1.00 4.43 C ATOM 410 CE1 HIS A 25 -9.580 6.949 2.545 1.00 2.33 C ATOM 411 NE2 HIS A 25 -9.744 7.982 1.745 1.00 61.24 N ATOM 0 H HIS A 25 -3.663 8.060 2.272 1.00 3.42 H new ATOM 0 HA HIS A 25 -5.907 9.545 3.322 1.00 11.44 H new ATOM 0 HB2 HIS A 25 -5.776 8.304 1.104 1.00 11.15 H new ATOM 0 HB3 HIS A 25 -5.687 6.795 1.990 1.00 11.15 H new ATOM 0 HD2 HIS A 25 -8.320 9.325 0.763 1.00 4.43 H new ATOM 0 HE1 HIS A 25 -10.371 6.351 2.973 1.00 2.33 H new ATOM 0 HE2 HIS A 25 -10.641 8.351 1.428 1.00 61.24 H new ATOM 420 N GLN A 26 -4.969 6.723 4.759 1.00 32.44 N ATOM 421 CA GLN A 26 -5.098 5.818 5.911 1.00 63.42 C ATOM 422 C GLN A 26 -3.798 5.002 6.083 1.00 44.00 C ATOM 423 O GLN A 26 -3.233 4.481 5.115 1.00 43.34 O ATOM 424 CB GLN A 26 -6.329 4.882 5.727 1.00 23.41 C ATOM 425 CG GLN A 26 -6.273 3.987 4.470 1.00 62.01 C ATOM 426 CD GLN A 26 -7.581 3.246 4.189 1.00 55.13 C ATOM 427 OE1 GLN A 26 -7.723 2.054 4.715 1.00 24.11 O flip ATOM 428 NE2 GLN A 26 -8.452 3.753 3.495 1.00 70.31 N flip ATOM 0 H GLN A 26 -4.208 6.464 4.131 1.00 32.44 H new ATOM 0 HA GLN A 26 -5.257 6.406 6.815 1.00 63.42 H new ATOM 0 HB2 GLN A 26 -6.419 4.245 6.607 1.00 23.41 H new ATOM 0 HB3 GLN A 26 -7.230 5.493 5.682 1.00 23.41 H new ATOM 0 HG2 GLN A 26 -6.021 4.603 3.607 1.00 62.01 H new ATOM 0 HG3 GLN A 26 -5.470 3.259 4.588 1.00 62.01 H new ATOM 0 HE21 GLN A 26 -8.312 4.683 3.099 1.00 70.31 H new ATOM 0 HE22 GLN A 26 -9.318 3.246 3.312 1.00 70.31 H new ATOM 437 N LYS A 27 -3.333 4.891 7.327 1.00 12.43 N ATOM 438 CA LYS A 27 -2.082 4.185 7.659 1.00 55.43 C ATOM 439 C LYS A 27 -2.308 2.668 7.742 1.00 4.21 C ATOM 440 O LYS A 27 -1.371 1.893 7.579 1.00 12.42 O ATOM 441 CB LYS A 27 -1.522 4.721 9.000 1.00 33.01 C ATOM 442 CG LYS A 27 -1.272 6.245 9.008 1.00 45.21 C ATOM 443 CD LYS A 27 -0.282 6.692 7.907 1.00 12.13 C ATOM 444 CE LYS A 27 -0.068 8.212 7.872 1.00 12.44 C ATOM 445 NZ LYS A 27 0.421 8.739 9.174 1.00 75.34 N ATOM 0 H LYS A 27 -3.809 5.286 8.138 1.00 12.43 H new ATOM 0 HA LYS A 27 -1.358 4.371 6.866 1.00 55.43 H new ATOM 0 HB2 LYS A 27 -2.220 4.473 9.799 1.00 33.01 H new ATOM 0 HB3 LYS A 27 -0.587 4.208 9.223 1.00 33.01 H new ATOM 0 HG2 LYS A 27 -2.220 6.765 8.872 1.00 45.21 H new ATOM 0 HG3 LYS A 27 -0.883 6.540 9.983 1.00 45.21 H new ATOM 0 HD2 LYS A 27 0.677 6.199 8.067 1.00 12.13 H new ATOM 0 HD3 LYS A 27 -0.653 6.361 6.937 1.00 12.13 H new ATOM 0 HE2 LYS A 27 0.649 8.459 7.089 1.00 12.44 H new ATOM 0 HE3 LYS A 27 -1.005 8.704 7.612 1.00 12.44 H new ATOM 0 HZ1 LYS A 27 0.664 9.745 9.072 1.00 75.34 H new ATOM 0 HZ2 LYS A 27 -0.323 8.634 9.893 1.00 75.34 H new ATOM 0 HZ3 LYS A 27 1.265 8.207 9.469 1.00 75.34 H new ATOM 459 N TYR A 28 -3.562 2.263 8.011 1.00 61.11 N ATOM 460 CA TYR A 28 -3.957 0.844 8.149 1.00 64.01 C ATOM 461 C TYR A 28 -5.083 0.495 7.153 1.00 72.10 C ATOM 462 O TYR A 28 -6.131 1.153 7.125 1.00 2.44 O ATOM 463 CB TYR A 28 -4.422 0.559 9.597 1.00 71.32 C ATOM 464 CG TYR A 28 -3.348 0.832 10.663 1.00 74.51 C ATOM 465 CD1 TYR A 28 -2.396 -0.133 10.993 1.00 24.45 C ATOM 466 CD2 TYR A 28 -3.284 2.061 11.330 1.00 24.34 C ATOM 467 CE1 TYR A 28 -1.428 0.114 11.946 1.00 60.40 C ATOM 468 CE2 TYR A 28 -2.318 2.310 12.280 1.00 14.45 C ATOM 469 CZ TYR A 28 -1.395 1.336 12.586 1.00 4.22 C ATOM 470 OH TYR A 28 -0.433 1.584 13.531 1.00 22.05 O ATOM 0 H TYR A 28 -4.337 2.913 8.140 1.00 61.11 H new ATOM 0 HA TYR A 28 -3.091 0.221 7.925 1.00 64.01 H new ATOM 0 HB2 TYR A 28 -5.298 1.170 9.813 1.00 71.32 H new ATOM 0 HB3 TYR A 28 -4.735 -0.483 9.669 1.00 71.32 H new ATOM 0 HD1 TYR A 28 -2.417 -1.091 10.494 1.00 24.45 H new ATOM 0 HD2 TYR A 28 -4.006 2.829 11.095 1.00 24.34 H new ATOM 0 HE1 TYR A 28 -0.700 -0.646 12.189 1.00 60.40 H new ATOM 0 HE2 TYR A 28 -2.285 3.265 12.783 1.00 14.45 H new ATOM 0 HH TYR A 28 -0.548 2.491 13.885 1.00 22.05 H new ATOM 480 N LEU A 29 -4.840 -0.536 6.328 1.00 23.32 N ATOM 481 CA LEU A 29 -5.838 -1.084 5.384 1.00 30.53 C ATOM 482 C LEU A 29 -6.616 -2.258 6.021 1.00 73.01 C ATOM 483 O LEU A 29 -6.124 -2.926 6.934 1.00 75.12 O ATOM 484 CB LEU A 29 -5.125 -1.569 4.087 1.00 12.04 C ATOM 485 CG LEU A 29 -4.300 -0.494 3.313 1.00 44.31 C ATOM 486 CD1 LEU A 29 -3.594 -1.099 2.086 1.00 43.14 C ATOM 487 CD2 LEU A 29 -5.184 0.702 2.905 1.00 61.13 C ATOM 0 H LEU A 29 -3.942 -1.018 6.294 1.00 23.32 H new ATOM 0 HA LEU A 29 -6.548 -0.294 5.139 1.00 30.53 H new ATOM 0 HB2 LEU A 29 -4.458 -2.390 4.349 1.00 12.04 H new ATOM 0 HB3 LEU A 29 -5.879 -1.974 3.412 1.00 12.04 H new ATOM 0 HG LEU A 29 -3.529 -0.127 3.991 1.00 44.31 H new ATOM 0 HD11 LEU A 29 -3.029 -0.322 1.571 1.00 43.14 H new ATOM 0 HD12 LEU A 29 -2.915 -1.888 2.409 1.00 43.14 H new ATOM 0 HD13 LEU A 29 -4.338 -1.517 1.407 1.00 43.14 H new ATOM 0 HD21 LEU A 29 -4.581 1.434 2.368 1.00 61.13 H new ATOM 0 HD22 LEU A 29 -5.992 0.354 2.261 1.00 61.13 H new ATOM 0 HD23 LEU A 29 -5.605 1.164 3.798 1.00 61.13 H new ATOM 499 N SER A 30 -7.837 -2.489 5.530 1.00 13.32 N ATOM 500 CA SER A 30 -8.601 -3.728 5.804 1.00 65.03 C ATOM 501 C SER A 30 -8.196 -4.820 4.786 1.00 60.33 C ATOM 502 O SER A 30 -7.417 -4.549 3.874 1.00 74.21 O ATOM 503 CB SER A 30 -10.118 -3.449 5.723 1.00 14.11 C ATOM 504 OG SER A 30 -10.515 -2.464 6.664 1.00 25.50 O ATOM 0 H SER A 30 -8.331 -1.828 4.931 1.00 13.32 H new ATOM 0 HA SER A 30 -8.371 -4.078 6.810 1.00 65.03 H new ATOM 0 HB2 SER A 30 -10.375 -3.118 4.717 1.00 14.11 H new ATOM 0 HB3 SER A 30 -10.669 -4.371 5.905 1.00 14.11 H new ATOM 0 HG SER A 30 -11.479 -2.308 6.587 1.00 25.50 H new ATOM 510 N ALA A 31 -8.717 -6.050 4.949 1.00 72.03 N ATOM 511 CA ALA A 31 -8.478 -7.154 3.981 1.00 42.03 C ATOM 512 C ALA A 31 -8.970 -6.798 2.537 1.00 14.12 C ATOM 513 O ALA A 31 -8.217 -7.014 1.583 1.00 65.15 O ATOM 514 CB ALA A 31 -9.088 -8.478 4.486 1.00 64.11 C ATOM 0 H ALA A 31 -9.307 -6.311 5.739 1.00 72.03 H new ATOM 0 HA ALA A 31 -7.399 -7.292 3.911 1.00 42.03 H new ATOM 0 HB1 ALA A 31 -8.898 -9.267 3.758 1.00 64.11 H new ATOM 0 HB2 ALA A 31 -8.634 -8.747 5.440 1.00 64.11 H new ATOM 0 HB3 ALA A 31 -10.163 -8.357 4.617 1.00 64.11 H new ATOM 520 N PRO A 32 -10.230 -6.249 2.338 1.00 21.24 N ATOM 521 CA PRO A 32 -10.659 -5.742 1.008 1.00 11.34 C ATOM 522 C PRO A 32 -9.768 -4.588 0.481 1.00 72.11 C ATOM 523 O PRO A 32 -9.331 -4.644 -0.654 1.00 55.13 O ATOM 524 CB PRO A 32 -12.123 -5.275 1.239 1.00 42.41 C ATOM 525 CG PRO A 32 -12.248 -5.094 2.724 1.00 4.53 C ATOM 526 CD PRO A 32 -11.342 -6.135 3.328 1.00 30.40 C ATOM 0 HA PRO A 32 -10.573 -6.511 0.240 1.00 11.34 H new ATOM 0 HB2 PRO A 32 -12.328 -4.344 0.710 1.00 42.41 H new ATOM 0 HB3 PRO A 32 -12.835 -6.014 0.871 1.00 42.41 H new ATOM 0 HG2 PRO A 32 -11.949 -4.090 3.025 1.00 4.53 H new ATOM 0 HG3 PRO A 32 -13.278 -5.231 3.052 1.00 4.53 H new ATOM 0 HD2 PRO A 32 -10.976 -5.829 4.308 1.00 30.40 H new ATOM 0 HD3 PRO A 32 -11.858 -7.086 3.463 1.00 30.40 H new ATOM 534 N GLU A 33 -9.487 -3.566 1.321 1.00 33.53 N ATOM 535 CA GLU A 33 -8.671 -2.372 0.941 1.00 72.11 C ATOM 536 C GLU A 33 -7.236 -2.729 0.488 1.00 70.04 C ATOM 537 O GLU A 33 -6.700 -2.120 -0.444 1.00 31.22 O ATOM 538 CB GLU A 33 -8.602 -1.392 2.146 1.00 21.31 C ATOM 539 CG GLU A 33 -9.946 -0.744 2.529 1.00 64.34 C ATOM 540 CD GLU A 33 -10.475 0.208 1.445 1.00 61.23 C ATOM 541 OE1 GLU A 33 -9.953 1.332 1.334 1.00 41.14 O ATOM 542 OE2 GLU A 33 -11.393 -0.167 0.684 1.00 71.31 O ATOM 0 H GLU A 33 -9.817 -3.538 2.286 1.00 33.53 H new ATOM 0 HA GLU A 33 -9.166 -1.909 0.087 1.00 72.11 H new ATOM 0 HB2 GLU A 33 -8.214 -1.929 3.011 1.00 21.31 H new ATOM 0 HB3 GLU A 33 -7.887 -0.603 1.914 1.00 21.31 H new ATOM 0 HG2 GLU A 33 -10.683 -1.526 2.711 1.00 64.34 H new ATOM 0 HG3 GLU A 33 -9.827 -0.195 3.463 1.00 64.34 H new ATOM 549 N ARG A 34 -6.630 -3.698 1.183 1.00 52.21 N ATOM 550 CA ARG A 34 -5.265 -4.184 0.890 1.00 53.14 C ATOM 551 C ARG A 34 -5.242 -4.976 -0.432 1.00 53.45 C ATOM 552 O ARG A 34 -4.306 -4.850 -1.219 1.00 50.15 O ATOM 553 CB ARG A 34 -4.773 -5.062 2.063 1.00 25.54 C ATOM 554 CG ARG A 34 -3.304 -5.527 1.971 1.00 5.21 C ATOM 555 CD ARG A 34 -2.953 -6.533 3.083 1.00 14.34 C ATOM 556 NE ARG A 34 -3.859 -7.697 3.045 1.00 31.22 N ATOM 557 CZ ARG A 34 -4.398 -8.315 4.076 1.00 15.14 C ATOM 558 NH1 ARG A 34 -4.174 -7.928 5.287 1.00 3.32 N ATOM 559 NH2 ARG A 34 -5.200 -9.301 3.867 1.00 12.43 N ATOM 0 H ARG A 34 -7.070 -4.174 1.970 1.00 52.21 H new ATOM 0 HA ARG A 34 -4.596 -3.331 0.777 1.00 53.14 H new ATOM 0 HB2 ARG A 34 -4.903 -4.505 2.991 1.00 25.54 H new ATOM 0 HB3 ARG A 34 -5.412 -5.943 2.128 1.00 25.54 H new ATOM 0 HG2 ARG A 34 -3.128 -5.985 0.998 1.00 5.21 H new ATOM 0 HG3 ARG A 34 -2.644 -4.663 2.041 1.00 5.21 H new ATOM 0 HD2 ARG A 34 -1.922 -6.866 2.966 1.00 14.34 H new ATOM 0 HD3 ARG A 34 -3.022 -6.045 4.055 1.00 14.34 H new ATOM 0 HE ARG A 34 -4.093 -8.062 2.122 1.00 31.22 H new ATOM 0 HH11 ARG A 34 -3.568 -7.127 5.462 1.00 3.32 H new ATOM 0 HH12 ARG A 34 -4.603 -8.423 6.068 1.00 3.32 H new ATOM 0 HH21 ARG A 34 -5.410 -9.594 2.913 1.00 12.43 H new ATOM 0 HH22 ARG A 34 -5.625 -9.789 4.656 1.00 12.43 H new ATOM 573 N ALA A 35 -6.299 -5.784 -0.648 1.00 54.31 N ATOM 574 CA ALA A 35 -6.489 -6.568 -1.883 1.00 33.43 C ATOM 575 C ALA A 35 -6.773 -5.657 -3.096 1.00 51.41 C ATOM 576 O ALA A 35 -6.302 -5.930 -4.203 1.00 73.22 O ATOM 577 CB ALA A 35 -7.624 -7.581 -1.686 1.00 14.20 C ATOM 0 H ALA A 35 -7.048 -5.911 0.033 1.00 54.31 H new ATOM 0 HA ALA A 35 -5.564 -7.105 -2.092 1.00 33.43 H new ATOM 0 HB1 ALA A 35 -7.760 -8.157 -2.601 1.00 14.20 H new ATOM 0 HB2 ALA A 35 -7.372 -8.255 -0.867 1.00 14.20 H new ATOM 0 HB3 ALA A 35 -8.547 -7.052 -1.450 1.00 14.20 H new ATOM 583 N HIS A 36 -7.552 -4.573 -2.870 1.00 41.21 N ATOM 584 CA HIS A 36 -7.835 -3.553 -3.897 1.00 22.31 C ATOM 585 C HIS A 36 -6.523 -2.884 -4.341 1.00 2.11 C ATOM 586 O HIS A 36 -6.165 -2.953 -5.504 1.00 25.41 O ATOM 587 CB HIS A 36 -8.822 -2.460 -3.385 1.00 21.30 C ATOM 588 CG HIS A 36 -10.209 -2.939 -3.002 1.00 44.42 C ATOM 589 ND1 HIS A 36 -10.767 -4.113 -3.463 1.00 43.53 N ATOM 590 CD2 HIS A 36 -11.146 -2.393 -2.178 1.00 71.40 C ATOM 591 CE1 HIS A 36 -11.968 -4.266 -2.942 1.00 33.34 C ATOM 592 NE2 HIS A 36 -12.218 -3.243 -2.163 1.00 72.44 N ATOM 0 H HIS A 36 -7.999 -4.385 -1.973 1.00 41.21 H new ATOM 0 HA HIS A 36 -8.306 -4.061 -4.739 1.00 22.31 H new ATOM 0 HB2 HIS A 36 -8.375 -1.974 -2.518 1.00 21.30 H new ATOM 0 HB3 HIS A 36 -8.923 -1.700 -4.159 1.00 21.30 H new ATOM 0 HD2 HIS A 36 -11.059 -1.462 -1.637 1.00 71.40 H new ATOM 0 HE1 HIS A 36 -12.634 -5.096 -3.126 1.00 33.34 H new ATOM 0 HE2 HIS A 36 -13.076 -3.102 -1.630 1.00 72.44 H new ATOM 601 N LEU A 37 -5.788 -2.303 -3.373 1.00 75.12 N ATOM 602 CA LEU A 37 -4.545 -1.538 -3.647 1.00 65.13 C ATOM 603 C LEU A 37 -3.450 -2.432 -4.285 1.00 32.53 C ATOM 604 O LEU A 37 -2.712 -1.990 -5.181 1.00 70.55 O ATOM 605 CB LEU A 37 -4.024 -0.887 -2.339 1.00 13.22 C ATOM 606 CG LEU A 37 -2.844 0.126 -2.505 1.00 25.21 C ATOM 607 CD1 LEU A 37 -3.249 1.334 -3.386 1.00 32.22 C ATOM 608 CD2 LEU A 37 -2.313 0.586 -1.133 1.00 63.34 C ATOM 0 H LEU A 37 -6.033 -2.347 -2.384 1.00 75.12 H new ATOM 0 HA LEU A 37 -4.784 -0.754 -4.366 1.00 65.13 H new ATOM 0 HB2 LEU A 37 -4.855 -0.372 -1.856 1.00 13.22 H new ATOM 0 HB3 LEU A 37 -3.704 -1.680 -1.663 1.00 13.22 H new ATOM 0 HG LEU A 37 -2.035 -0.393 -3.020 1.00 25.21 H new ATOM 0 HD11 LEU A 37 -2.404 2.016 -3.479 1.00 32.22 H new ATOM 0 HD12 LEU A 37 -3.541 0.981 -4.375 1.00 32.22 H new ATOM 0 HD13 LEU A 37 -4.088 1.856 -2.925 1.00 32.22 H new ATOM 0 HD21 LEU A 37 -1.493 1.290 -1.277 1.00 63.34 H new ATOM 0 HD22 LEU A 37 -3.115 1.072 -0.577 1.00 63.34 H new ATOM 0 HD23 LEU A 37 -1.955 -0.278 -0.573 1.00 63.34 H new ATOM 620 N ALA A 38 -3.379 -3.696 -3.819 1.00 14.34 N ATOM 621 CA ALA A 38 -2.465 -4.712 -4.370 1.00 30.52 C ATOM 622 C ALA A 38 -2.752 -4.974 -5.865 1.00 42.11 C ATOM 623 O ALA A 38 -1.880 -4.770 -6.706 1.00 11.43 O ATOM 624 CB ALA A 38 -2.556 -6.015 -3.560 1.00 54.30 C ATOM 0 H ALA A 38 -3.955 -4.039 -3.050 1.00 14.34 H new ATOM 0 HA ALA A 38 -1.448 -4.327 -4.291 1.00 30.52 H new ATOM 0 HB1 ALA A 38 -1.874 -6.754 -3.981 1.00 54.30 H new ATOM 0 HB2 ALA A 38 -2.283 -5.819 -2.523 1.00 54.30 H new ATOM 0 HB3 ALA A 38 -3.576 -6.398 -3.600 1.00 54.30 H new ATOM 630 N LYS A 39 -4.001 -5.375 -6.191 1.00 72.33 N ATOM 631 CA LYS A 39 -4.380 -5.736 -7.584 1.00 11.44 C ATOM 632 C LYS A 39 -4.389 -4.501 -8.531 1.00 11.15 C ATOM 633 O LYS A 39 -4.154 -4.638 -9.738 1.00 74.44 O ATOM 634 CB LYS A 39 -5.751 -6.471 -7.604 1.00 62.21 C ATOM 635 CG LYS A 39 -6.999 -5.591 -7.356 1.00 22.24 C ATOM 636 CD LYS A 39 -8.307 -6.415 -7.285 1.00 73.30 C ATOM 637 CE LYS A 39 -8.600 -7.225 -8.562 1.00 73.55 C ATOM 638 NZ LYS A 39 -8.831 -6.356 -9.744 1.00 13.34 N ATOM 0 H LYS A 39 -4.762 -5.458 -5.517 1.00 72.33 H new ATOM 0 HA LYS A 39 -3.617 -6.416 -7.964 1.00 11.44 H new ATOM 0 HB2 LYS A 39 -5.863 -6.961 -8.571 1.00 62.21 H new ATOM 0 HB3 LYS A 39 -5.730 -7.257 -6.849 1.00 62.21 H new ATOM 0 HG2 LYS A 39 -6.871 -5.040 -6.424 1.00 22.24 H new ATOM 0 HG3 LYS A 39 -7.082 -4.853 -8.154 1.00 22.24 H new ATOM 0 HD2 LYS A 39 -8.250 -7.098 -6.438 1.00 73.30 H new ATOM 0 HD3 LYS A 39 -9.141 -5.740 -7.095 1.00 73.30 H new ATOM 0 HE2 LYS A 39 -7.764 -7.894 -8.764 1.00 73.55 H new ATOM 0 HE3 LYS A 39 -9.477 -7.851 -8.398 1.00 73.55 H new ATOM 0 HZ1 LYS A 39 -9.024 -6.948 -10.577 1.00 13.34 H new ATOM 0 HZ2 LYS A 39 -9.646 -5.735 -9.564 1.00 13.34 H new ATOM 0 HZ3 LYS A 39 -7.986 -5.776 -9.919 1.00 13.34 H new ATOM 652 N ASN A 40 -4.656 -3.301 -7.963 1.00 63.20 N ATOM 653 CA ASN A 40 -4.589 -2.010 -8.698 1.00 5.05 C ATOM 654 C ASN A 40 -3.167 -1.723 -9.222 1.00 40.45 C ATOM 655 O ASN A 40 -3.001 -1.191 -10.320 1.00 22.33 O ATOM 656 CB ASN A 40 -5.073 -0.817 -7.808 1.00 31.20 C ATOM 657 CG ASN A 40 -6.601 -0.694 -7.667 1.00 24.31 C ATOM 658 OD1 ASN A 40 -7.327 -1.793 -7.671 1.00 34.01 O flip ATOM 659 ND2 ASN A 40 -7.123 0.399 -7.528 1.00 3.31 N flip ATOM 0 H ASN A 40 -4.924 -3.198 -6.984 1.00 63.20 H new ATOM 0 HA ASN A 40 -5.259 -2.105 -9.552 1.00 5.05 H new ATOM 0 HB2 ASN A 40 -4.638 -0.924 -6.814 1.00 31.20 H new ATOM 0 HB3 ASN A 40 -4.685 0.111 -8.227 1.00 31.20 H new ATOM 0 HD21 ASN A 40 -6.549 1.242 -7.527 1.00 3.31 H new ATOM 0 HD22 ASN A 40 -8.134 0.470 -7.413 1.00 3.31 H new ATOM 666 N LEU A 41 -2.148 -2.066 -8.411 1.00 61.30 N ATOM 667 CA LEU A 41 -0.715 -1.824 -8.739 1.00 20.04 C ATOM 668 C LEU A 41 0.051 -3.130 -9.065 1.00 12.33 C ATOM 669 O LEU A 41 1.276 -3.108 -9.187 1.00 3.23 O ATOM 670 CB LEU A 41 -0.053 -1.070 -7.556 1.00 33.15 C ATOM 671 CG LEU A 41 -0.726 0.285 -7.175 1.00 32.15 C ATOM 672 CD1 LEU A 41 -0.050 0.921 -5.951 1.00 2.22 C ATOM 673 CD2 LEU A 41 -0.747 1.253 -8.382 1.00 74.41 C ATOM 0 H LEU A 41 -2.287 -2.519 -7.508 1.00 61.30 H new ATOM 0 HA LEU A 41 -0.668 -1.216 -9.643 1.00 20.04 H new ATOM 0 HB2 LEU A 41 -0.061 -1.720 -6.681 1.00 33.15 H new ATOM 0 HB3 LEU A 41 0.992 -0.882 -7.804 1.00 33.15 H new ATOM 0 HG LEU A 41 -1.761 0.079 -6.901 1.00 32.15 H new ATOM 0 HD11 LEU A 41 -0.543 1.863 -5.712 1.00 2.22 H new ATOM 0 HD12 LEU A 41 -0.128 0.245 -5.100 1.00 2.22 H new ATOM 0 HD13 LEU A 41 1.001 1.107 -6.171 1.00 2.22 H new ATOM 0 HD21 LEU A 41 -1.221 2.190 -8.089 1.00 74.41 H new ATOM 0 HD22 LEU A 41 0.274 1.450 -8.708 1.00 74.41 H new ATOM 0 HD23 LEU A 41 -1.309 0.802 -9.200 1.00 74.41 H new ATOM 685 N LYS A 42 -0.691 -4.250 -9.236 1.00 72.14 N ATOM 686 CA LYS A 42 -0.131 -5.598 -9.542 1.00 35.14 C ATOM 687 C LYS A 42 0.916 -6.075 -8.494 1.00 5.44 C ATOM 688 O LYS A 42 1.813 -6.871 -8.787 1.00 33.12 O ATOM 689 CB LYS A 42 0.412 -5.653 -11.010 1.00 3.04 C ATOM 690 CG LYS A 42 -0.688 -5.748 -12.100 1.00 2.44 C ATOM 691 CD LYS A 42 -1.662 -4.544 -12.132 1.00 11.15 C ATOM 692 CE LYS A 42 -2.834 -4.744 -13.103 1.00 50.42 C ATOM 693 NZ LYS A 42 -2.379 -4.959 -14.502 1.00 40.32 N ATOM 0 H LYS A 42 -1.709 -4.248 -9.165 1.00 72.14 H new ATOM 0 HA LYS A 42 -0.950 -6.313 -9.467 1.00 35.14 H new ATOM 0 HB2 LYS A 42 1.013 -4.763 -11.195 1.00 3.04 H new ATOM 0 HB3 LYS A 42 1.076 -6.512 -11.106 1.00 3.04 H new ATOM 0 HG2 LYS A 42 -0.209 -5.839 -13.075 1.00 2.44 H new ATOM 0 HG3 LYS A 42 -1.263 -6.661 -11.941 1.00 2.44 H new ATOM 0 HD2 LYS A 42 -2.054 -4.374 -11.129 1.00 11.15 H new ATOM 0 HD3 LYS A 42 -1.112 -3.647 -12.415 1.00 11.15 H new ATOM 0 HE2 LYS A 42 -3.427 -5.600 -12.781 1.00 50.42 H new ATOM 0 HE3 LYS A 42 -3.486 -3.872 -13.066 1.00 50.42 H new ATOM 0 HZ1 LYS A 42 -3.206 -5.055 -15.125 1.00 40.32 H new ATOM 0 HZ2 LYS A 42 -1.806 -4.147 -14.809 1.00 40.32 H new ATOM 0 HZ3 LYS A 42 -1.806 -5.825 -14.551 1.00 40.32 H new ATOM 707 N LEU A 43 0.741 -5.595 -7.259 1.00 2.04 N ATOM 708 CA LEU A 43 1.502 -6.036 -6.080 1.00 50.40 C ATOM 709 C LEU A 43 0.783 -7.205 -5.388 1.00 71.12 C ATOM 710 O LEU A 43 -0.345 -7.570 -5.748 1.00 50.35 O ATOM 711 CB LEU A 43 1.671 -4.855 -5.086 1.00 11.45 C ATOM 712 CG LEU A 43 2.458 -3.625 -5.619 1.00 3.35 C ATOM 713 CD1 LEU A 43 2.578 -2.522 -4.546 1.00 61.24 C ATOM 714 CD2 LEU A 43 3.841 -4.050 -6.148 1.00 51.33 C ATOM 0 H LEU A 43 0.053 -4.874 -7.044 1.00 2.04 H new ATOM 0 HA LEU A 43 2.487 -6.373 -6.404 1.00 50.40 H new ATOM 0 HB2 LEU A 43 0.680 -4.522 -4.776 1.00 11.45 H new ATOM 0 HB3 LEU A 43 2.176 -5.226 -4.194 1.00 11.45 H new ATOM 0 HG LEU A 43 1.896 -3.202 -6.452 1.00 3.35 H new ATOM 0 HD11 LEU A 43 3.134 -1.677 -4.953 1.00 61.24 H new ATOM 0 HD12 LEU A 43 1.582 -2.192 -4.250 1.00 61.24 H new ATOM 0 HD13 LEU A 43 3.103 -2.916 -3.676 1.00 61.24 H new ATOM 0 HD21 LEU A 43 4.375 -3.174 -6.516 1.00 51.33 H new ATOM 0 HD22 LEU A 43 4.413 -4.511 -5.343 1.00 51.33 H new ATOM 0 HD23 LEU A 43 3.716 -4.766 -6.960 1.00 51.33 H new ATOM 726 N THR A 44 1.432 -7.767 -4.371 1.00 34.34 N ATOM 727 CA THR A 44 0.830 -8.813 -3.521 1.00 2.13 C ATOM 728 C THR A 44 0.417 -8.185 -2.181 1.00 2.43 C ATOM 729 O THR A 44 1.002 -7.176 -1.764 1.00 34.21 O ATOM 730 CB THR A 44 1.814 -10.000 -3.267 1.00 62.34 C ATOM 731 OG1 THR A 44 2.896 -9.586 -2.418 1.00 1.13 O ATOM 732 CG2 THR A 44 2.384 -10.562 -4.581 1.00 65.43 C ATOM 0 H THR A 44 2.385 -7.518 -4.107 1.00 34.34 H new ATOM 0 HA THR A 44 -0.039 -9.217 -4.040 1.00 2.13 H new ATOM 0 HB THR A 44 1.243 -10.788 -2.776 1.00 62.34 H new ATOM 0 HG1 THR A 44 3.581 -10.286 -2.396 1.00 1.13 H new ATOM 0 HG21 THR A 44 3.063 -11.385 -4.360 1.00 65.43 H new ATOM 0 HG22 THR A 44 1.568 -10.923 -5.207 1.00 65.43 H new ATOM 0 HG23 THR A 44 2.925 -9.776 -5.108 1.00 65.43 H new ATOM 740 N GLU A 45 -0.584 -8.780 -1.504 1.00 24.40 N ATOM 741 CA GLU A 45 -1.015 -8.337 -0.151 1.00 23.44 C ATOM 742 C GLU A 45 0.127 -8.462 0.892 1.00 21.33 C ATOM 743 O GLU A 45 0.082 -7.819 1.942 1.00 45.33 O ATOM 744 CB GLU A 45 -2.274 -9.122 0.315 1.00 14.41 C ATOM 745 CG GLU A 45 -3.547 -8.815 -0.505 1.00 51.24 C ATOM 746 CD GLU A 45 -4.810 -9.492 0.058 1.00 3.24 C ATOM 747 OE1 GLU A 45 -5.108 -10.641 -0.325 1.00 53.23 O ATOM 748 OE2 GLU A 45 -5.503 -8.882 0.900 1.00 25.40 O ATOM 0 H GLU A 45 -1.115 -9.571 -1.868 1.00 24.40 H new ATOM 0 HA GLU A 45 -1.274 -7.281 -0.225 1.00 23.44 H new ATOM 0 HB2 GLU A 45 -2.066 -10.190 0.256 1.00 14.41 H new ATOM 0 HB3 GLU A 45 -2.465 -8.892 1.363 1.00 14.41 H new ATOM 0 HG2 GLU A 45 -3.702 -7.736 -0.532 1.00 51.24 H new ATOM 0 HG3 GLU A 45 -3.396 -9.141 -1.534 1.00 51.24 H new ATOM 755 N THR A 46 1.144 -9.290 0.577 1.00 21.13 N ATOM 756 CA THR A 46 2.397 -9.373 1.348 1.00 50.04 C ATOM 757 C THR A 46 3.250 -8.096 1.148 1.00 75.14 C ATOM 758 O THR A 46 3.641 -7.462 2.119 1.00 51.54 O ATOM 759 CB THR A 46 3.228 -10.640 0.934 1.00 21.13 C ATOM 760 OG1 THR A 46 2.466 -11.830 1.204 1.00 10.32 O ATOM 761 CG2 THR A 46 4.582 -10.737 1.666 1.00 24.14 C ATOM 0 H THR A 46 1.117 -9.922 -0.223 1.00 21.13 H new ATOM 0 HA THR A 46 2.133 -9.458 2.402 1.00 50.04 H new ATOM 0 HB THR A 46 3.436 -10.544 -0.132 1.00 21.13 H new ATOM 0 HG1 THR A 46 2.987 -12.618 0.943 1.00 10.32 H new ATOM 0 HG21 THR A 46 5.110 -11.633 1.338 1.00 24.14 H new ATOM 0 HG22 THR A 46 5.183 -9.857 1.437 1.00 24.14 H new ATOM 0 HG23 THR A 46 4.411 -10.790 2.741 1.00 24.14 H new ATOM 769 N GLN A 47 3.511 -7.726 -0.127 1.00 12.41 N ATOM 770 CA GLN A 47 4.354 -6.550 -0.493 1.00 41.14 C ATOM 771 C GLN A 47 3.751 -5.215 0.004 1.00 53.43 C ATOM 772 O GLN A 47 4.480 -4.345 0.470 1.00 70.40 O ATOM 773 CB GLN A 47 4.566 -6.490 -2.032 1.00 22.14 C ATOM 774 CG GLN A 47 5.388 -7.661 -2.612 1.00 73.00 C ATOM 775 CD GLN A 47 5.498 -7.658 -4.145 1.00 33.22 C ATOM 776 OE1 GLN A 47 5.575 -6.494 -4.766 1.00 62.54 O flip ATOM 777 NE2 GLN A 47 5.553 -8.703 -4.765 1.00 11.13 N flip ATOM 0 H GLN A 47 3.146 -8.230 -0.935 1.00 12.41 H new ATOM 0 HA GLN A 47 5.315 -6.683 0.004 1.00 41.14 H new ATOM 0 HB2 GLN A 47 3.591 -6.470 -2.520 1.00 22.14 H new ATOM 0 HB3 GLN A 47 5.066 -5.554 -2.281 1.00 22.14 H new ATOM 0 HG2 GLN A 47 6.391 -7.631 -2.187 1.00 73.00 H new ATOM 0 HG3 GLN A 47 4.935 -8.600 -2.294 1.00 73.00 H new ATOM 0 HE21 GLN A 47 5.492 -9.593 -4.271 1.00 11.13 H new ATOM 0 HE22 GLN A 47 5.660 -8.689 -5.779 1.00 11.13 H new ATOM 786 N VAL A 48 2.417 -5.070 -0.126 1.00 3.35 N ATOM 787 CA VAL A 48 1.671 -3.893 0.385 1.00 41.41 C ATOM 788 C VAL A 48 1.728 -3.828 1.936 1.00 34.14 C ATOM 789 O VAL A 48 1.884 -2.751 2.510 1.00 71.33 O ATOM 790 CB VAL A 48 0.171 -3.913 -0.115 1.00 5.24 C ATOM 791 CG1 VAL A 48 -0.650 -2.720 0.440 1.00 71.50 C ATOM 792 CG2 VAL A 48 0.108 -3.937 -1.663 1.00 55.35 C ATOM 0 H VAL A 48 1.824 -5.761 -0.586 1.00 3.35 H new ATOM 0 HA VAL A 48 2.151 -2.998 -0.011 1.00 41.41 H new ATOM 0 HB VAL A 48 -0.280 -4.826 0.272 1.00 5.24 H new ATOM 0 HG11 VAL A 48 -1.673 -2.778 0.068 1.00 71.50 H new ATOM 0 HG12 VAL A 48 -0.657 -2.759 1.529 1.00 71.50 H new ATOM 0 HG13 VAL A 48 -0.198 -1.784 0.113 1.00 71.50 H new ATOM 0 HG21 VAL A 48 -0.933 -3.951 -1.985 1.00 55.35 H new ATOM 0 HG22 VAL A 48 0.599 -3.049 -2.061 1.00 55.35 H new ATOM 0 HG23 VAL A 48 0.614 -4.828 -2.034 1.00 55.35 H new ATOM 802 N LYS A 49 1.617 -5.004 2.593 1.00 50.23 N ATOM 803 CA LYS A 49 1.725 -5.132 4.068 1.00 73.21 C ATOM 804 C LYS A 49 3.120 -4.686 4.588 1.00 12.23 C ATOM 805 O LYS A 49 3.220 -3.901 5.545 1.00 2.43 O ATOM 806 CB LYS A 49 1.447 -6.602 4.476 1.00 1.32 C ATOM 807 CG LYS A 49 1.595 -6.918 5.982 1.00 14.24 C ATOM 808 CD LYS A 49 1.394 -8.420 6.295 1.00 65.04 C ATOM 809 CE LYS A 49 2.436 -9.321 5.602 1.00 32.51 C ATOM 810 NZ LYS A 49 3.819 -9.030 6.068 1.00 52.14 N ATOM 0 H LYS A 49 1.450 -5.891 2.119 1.00 50.23 H new ATOM 0 HA LYS A 49 0.985 -4.473 4.522 1.00 73.21 H new ATOM 0 HB2 LYS A 49 0.434 -6.860 4.167 1.00 1.32 H new ATOM 0 HB3 LYS A 49 2.125 -7.249 3.919 1.00 1.32 H new ATOM 0 HG2 LYS A 49 2.584 -6.609 6.319 1.00 14.24 H new ATOM 0 HG3 LYS A 49 0.869 -6.332 6.546 1.00 14.24 H new ATOM 0 HD2 LYS A 49 1.449 -8.572 7.373 1.00 65.04 H new ATOM 0 HD3 LYS A 49 0.394 -8.721 5.981 1.00 65.04 H new ATOM 0 HE2 LYS A 49 2.199 -10.367 5.798 1.00 32.51 H new ATOM 0 HE3 LYS A 49 2.379 -9.178 4.523 1.00 32.51 H new ATOM 0 HZ1 LYS A 49 4.477 -9.722 5.656 1.00 52.14 H new ATOM 0 HZ2 LYS A 49 4.092 -8.072 5.768 1.00 52.14 H new ATOM 0 HZ3 LYS A 49 3.856 -9.092 7.105 1.00 52.14 H new ATOM 824 N ILE A 50 4.181 -5.204 3.935 1.00 25.33 N ATOM 825 CA ILE A 50 5.584 -4.905 4.282 1.00 32.12 C ATOM 826 C ILE A 50 5.900 -3.413 4.025 1.00 25.22 C ATOM 827 O ILE A 50 6.478 -2.745 4.892 1.00 72.31 O ATOM 828 CB ILE A 50 6.576 -5.829 3.469 1.00 24.21 C ATOM 829 CG1 ILE A 50 6.315 -7.336 3.808 1.00 72.10 C ATOM 830 CG2 ILE A 50 8.062 -5.453 3.731 1.00 73.30 C ATOM 831 CD1 ILE A 50 7.121 -8.323 2.980 1.00 4.12 C ATOM 0 H ILE A 50 4.087 -5.845 3.147 1.00 25.33 H new ATOM 0 HA ILE A 50 5.722 -5.111 5.343 1.00 32.12 H new ATOM 0 HB ILE A 50 6.385 -5.669 2.408 1.00 24.21 H new ATOM 0 HG12 ILE A 50 6.537 -7.501 4.862 1.00 72.10 H new ATOM 0 HG13 ILE A 50 5.255 -7.547 3.669 1.00 72.10 H new ATOM 0 HG21 ILE A 50 8.711 -6.111 3.154 1.00 73.30 H new ATOM 0 HG22 ILE A 50 8.234 -4.419 3.431 1.00 73.30 H new ATOM 0 HG23 ILE A 50 8.284 -5.564 4.792 1.00 73.30 H new ATOM 0 HD11 ILE A 50 6.874 -9.340 3.285 1.00 4.12 H new ATOM 0 HD12 ILE A 50 6.883 -8.192 1.924 1.00 4.12 H new ATOM 0 HD13 ILE A 50 8.185 -8.145 3.136 1.00 4.12 H new ATOM 843 N TRP A 51 5.489 -2.908 2.838 1.00 74.22 N ATOM 844 CA TRP A 51 5.663 -1.489 2.448 1.00 4.22 C ATOM 845 C TRP A 51 5.037 -0.570 3.519 1.00 72.10 C ATOM 846 O TRP A 51 5.756 0.192 4.150 1.00 60.34 O ATOM 847 CB TRP A 51 5.044 -1.214 1.039 1.00 4.44 C ATOM 848 CG TRP A 51 5.361 0.164 0.461 1.00 31.43 C ATOM 849 CD1 TRP A 51 6.453 0.521 -0.290 1.00 11.11 C ATOM 850 CD2 TRP A 51 4.588 1.365 0.612 1.00 73.10 C ATOM 851 NE1 TRP A 51 6.397 1.852 -0.612 1.00 4.23 N ATOM 852 CE2 TRP A 51 5.266 2.394 -0.069 1.00 21.54 C ATOM 853 CE3 TRP A 51 3.394 1.667 1.262 1.00 52.32 C ATOM 854 CZ2 TRP A 51 4.785 3.698 -0.117 1.00 14.30 C ATOM 855 CZ3 TRP A 51 2.915 2.958 1.221 1.00 1.42 C ATOM 856 CH2 TRP A 51 3.613 3.961 0.539 1.00 11.23 C ATOM 0 H TRP A 51 5.028 -3.472 2.124 1.00 74.22 H new ATOM 0 HA TRP A 51 6.729 -1.273 2.383 1.00 4.22 H new ATOM 0 HB2 TRP A 51 5.401 -1.975 0.345 1.00 4.44 H new ATOM 0 HB3 TRP A 51 3.962 -1.325 1.105 1.00 4.44 H new ATOM 0 HD1 TRP A 51 7.244 -0.152 -0.585 1.00 11.11 H new ATOM 0 HE1 TRP A 51 7.088 2.357 -1.167 1.00 4.23 H new ATOM 0 HE3 TRP A 51 2.850 0.899 1.792 1.00 52.32 H new ATOM 0 HZ2 TRP A 51 5.315 4.473 -0.651 1.00 14.30 H new ATOM 0 HZ3 TRP A 51 1.989 3.199 1.722 1.00 1.42 H new ATOM 0 HH2 TRP A 51 3.218 4.966 0.530 1.00 11.23 H new ATOM 867 N PHE A 52 3.710 -0.721 3.755 1.00 52.43 N ATOM 868 CA PHE A 52 2.958 0.035 4.797 1.00 53.35 C ATOM 869 C PHE A 52 3.661 0.004 6.179 1.00 2.22 C ATOM 870 O PHE A 52 3.786 1.049 6.816 1.00 31.20 O ATOM 871 CB PHE A 52 1.480 -0.479 4.904 1.00 44.00 C ATOM 872 CG PHE A 52 0.491 0.282 4.008 1.00 34.32 C ATOM 873 CD1 PHE A 52 0.580 0.218 2.620 1.00 24.42 C ATOM 874 CD2 PHE A 52 -0.506 1.095 4.561 1.00 31.13 C ATOM 875 CE1 PHE A 52 -0.285 0.935 1.815 1.00 62.44 C ATOM 876 CE2 PHE A 52 -1.375 1.808 3.753 1.00 11.22 C ATOM 877 CZ PHE A 52 -1.262 1.732 2.380 1.00 34.11 C ATOM 0 H PHE A 52 3.127 -1.371 3.229 1.00 52.43 H new ATOM 0 HA PHE A 52 2.939 1.078 4.479 1.00 53.35 H new ATOM 0 HB2 PHE A 52 1.453 -1.537 4.642 1.00 44.00 H new ATOM 0 HB3 PHE A 52 1.152 -0.399 5.940 1.00 44.00 H new ATOM 0 HD1 PHE A 52 1.338 -0.402 2.165 1.00 24.42 H new ATOM 0 HD2 PHE A 52 -0.598 1.167 5.635 1.00 31.13 H new ATOM 0 HE1 PHE A 52 -0.197 0.872 0.740 1.00 62.44 H new ATOM 0 HE2 PHE A 52 -2.142 2.424 4.198 1.00 11.22 H new ATOM 0 HZ PHE A 52 -1.935 2.294 1.749 1.00 34.11 H new ATOM 887 N GLN A 53 4.149 -1.190 6.599 1.00 4.21 N ATOM 888 CA GLN A 53 4.888 -1.368 7.880 1.00 10.21 C ATOM 889 C GLN A 53 6.128 -0.434 7.975 1.00 31.01 C ATOM 890 O GLN A 53 6.261 0.350 8.935 1.00 72.12 O ATOM 891 CB GLN A 53 5.336 -2.850 8.048 1.00 3.04 C ATOM 892 CG GLN A 53 6.111 -3.140 9.355 1.00 73.15 C ATOM 893 CD GLN A 53 6.625 -4.578 9.454 1.00 52.14 C ATOM 894 OE1 GLN A 53 5.944 -5.465 9.954 1.00 74.40 O ATOM 895 NE2 GLN A 53 7.827 -4.824 8.975 1.00 61.03 N ATOM 0 H GLN A 53 4.044 -2.053 6.065 1.00 4.21 H new ATOM 0 HA GLN A 53 4.203 -1.099 8.684 1.00 10.21 H new ATOM 0 HB2 GLN A 53 4.454 -3.489 8.014 1.00 3.04 H new ATOM 0 HB3 GLN A 53 5.963 -3.126 7.200 1.00 3.04 H new ATOM 0 HG2 GLN A 53 6.956 -2.455 9.427 1.00 73.15 H new ATOM 0 HG3 GLN A 53 5.462 -2.935 10.206 1.00 73.15 H new ATOM 0 HE21 GLN A 53 8.376 -4.070 8.563 1.00 61.03 H new ATOM 0 HE22 GLN A 53 8.209 -5.769 9.016 1.00 61.03 H new ATOM 904 N ASN A 54 7.024 -0.523 6.964 1.00 73.15 N ATOM 905 CA ASN A 54 8.266 0.283 6.918 1.00 12.11 C ATOM 906 C ASN A 54 7.968 1.794 6.804 1.00 3.44 C ATOM 907 O ASN A 54 8.659 2.604 7.410 1.00 62.51 O ATOM 908 CB ASN A 54 9.188 -0.168 5.754 1.00 55.12 C ATOM 909 CG ASN A 54 9.787 -1.563 5.974 1.00 43.31 C ATOM 910 OD1 ASN A 54 10.781 -1.713 6.667 1.00 14.34 O ATOM 911 ND2 ASN A 54 9.224 -2.583 5.363 1.00 62.45 N ATOM 0 H ASN A 54 6.908 -1.148 6.166 1.00 73.15 H new ATOM 0 HA ASN A 54 8.786 0.112 7.861 1.00 12.11 H new ATOM 0 HB2 ASN A 54 8.619 -0.165 4.824 1.00 55.12 H new ATOM 0 HB3 ASN A 54 9.996 0.554 5.636 1.00 55.12 H new ATOM 0 HD21 ASN A 54 9.618 -3.519 5.464 1.00 62.45 H new ATOM 0 HD22 ASN A 54 8.394 -2.438 4.788 1.00 62.45 H new ATOM 918 N ARG A 55 6.941 2.165 6.020 1.00 12.32 N ATOM 919 CA ARG A 55 6.538 3.584 5.824 1.00 45.40 C ATOM 920 C ARG A 55 5.999 4.232 7.112 1.00 11.12 C ATOM 921 O ARG A 55 6.171 5.429 7.303 1.00 51.12 O ATOM 922 CB ARG A 55 5.505 3.707 4.689 1.00 70.04 C ATOM 923 CG ARG A 55 5.983 3.138 3.348 1.00 62.55 C ATOM 924 CD ARG A 55 7.212 3.843 2.755 1.00 70.30 C ATOM 925 NE ARG A 55 6.928 5.264 2.463 1.00 25.50 N ATOM 926 CZ ARG A 55 7.760 6.269 2.631 1.00 70.05 C ATOM 927 NH1 ARG A 55 8.942 6.086 3.130 1.00 70.04 N ATOM 928 NH2 ARG A 55 7.393 7.454 2.307 1.00 54.25 N ATOM 0 H ARG A 55 6.365 1.500 5.504 1.00 12.32 H new ATOM 0 HA ARG A 55 7.440 4.128 5.546 1.00 45.40 H new ATOM 0 HB2 ARG A 55 4.591 3.192 4.986 1.00 70.04 H new ATOM 0 HB3 ARG A 55 5.250 4.758 4.556 1.00 70.04 H new ATOM 0 HG2 ARG A 55 6.215 2.081 3.479 1.00 62.55 H new ATOM 0 HG3 ARG A 55 5.165 3.198 2.630 1.00 62.55 H new ATOM 0 HD2 ARG A 55 8.046 3.773 3.453 1.00 70.30 H new ATOM 0 HD3 ARG A 55 7.518 3.336 1.840 1.00 70.30 H new ATOM 0 HE ARG A 55 6.002 5.486 2.098 1.00 25.50 H new ATOM 0 HH11 ARG A 55 9.242 5.149 3.400 1.00 70.04 H new ATOM 0 HH12 ARG A 55 9.572 6.879 3.252 1.00 70.04 H new ATOM 0 HH21 ARG A 55 6.462 7.612 1.922 1.00 54.25 H new ATOM 0 HH22 ARG A 55 8.032 8.239 2.434 1.00 54.25 H new ATOM 942 N ARG A 56 5.337 3.441 7.979 1.00 4.12 N ATOM 943 CA ARG A 56 4.917 3.902 9.332 1.00 51.41 C ATOM 944 C ARG A 56 6.150 4.242 10.189 1.00 45.35 C ATOM 945 O ARG A 56 6.143 5.206 10.946 1.00 61.43 O ATOM 946 CB ARG A 56 4.061 2.825 10.036 1.00 20.30 C ATOM 947 CG ARG A 56 2.728 2.512 9.329 1.00 32.00 C ATOM 948 CD ARG A 56 2.026 1.276 9.905 1.00 2.24 C ATOM 949 NE ARG A 56 0.923 0.823 9.044 1.00 74.43 N ATOM 950 CZ ARG A 56 0.639 -0.431 8.767 1.00 43.14 C ATOM 951 NH1 ARG A 56 1.345 -1.410 9.249 1.00 72.24 N ATOM 952 NH2 ARG A 56 -0.352 -0.696 7.991 1.00 21.54 N ATOM 0 H ARG A 56 5.078 2.476 7.773 1.00 4.12 H new ATOM 0 HA ARG A 56 4.312 4.801 9.213 1.00 51.41 H new ATOM 0 HB2 ARG A 56 4.643 1.907 10.111 1.00 20.30 H new ATOM 0 HB3 ARG A 56 3.851 3.153 11.054 1.00 20.30 H new ATOM 0 HG2 ARG A 56 2.066 3.373 9.415 1.00 32.00 H new ATOM 0 HG3 ARG A 56 2.913 2.357 8.266 1.00 32.00 H new ATOM 0 HD2 ARG A 56 2.749 0.469 10.023 1.00 2.24 H new ATOM 0 HD3 ARG A 56 1.641 1.507 10.898 1.00 2.24 H new ATOM 0 HE ARG A 56 0.329 1.540 8.627 1.00 74.43 H new ATOM 0 HH11 ARG A 56 2.140 -1.214 9.857 1.00 72.24 H new ATOM 0 HH12 ARG A 56 1.104 -2.374 9.019 1.00 72.24 H new ATOM 0 HH21 ARG A 56 -0.909 0.063 7.597 1.00 21.54 H new ATOM 0 HH22 ARG A 56 -0.581 -1.665 7.769 1.00 21.54 H new ATOM 966 N TYR A 57 7.198 3.419 10.039 1.00 50.42 N ATOM 967 CA TYR A 57 8.519 3.644 10.657 1.00 11.24 C ATOM 968 C TYR A 57 9.259 4.858 10.013 1.00 64.21 C ATOM 969 O TYR A 57 9.998 5.570 10.699 1.00 55.41 O ATOM 970 CB TYR A 57 9.339 2.330 10.524 1.00 64.45 C ATOM 971 CG TYR A 57 10.805 2.413 10.973 1.00 42.54 C ATOM 972 CD1 TYR A 57 11.135 2.667 12.305 1.00 62.30 C ATOM 973 CD2 TYR A 57 11.857 2.213 10.070 1.00 2.13 C ATOM 974 CE1 TYR A 57 12.450 2.733 12.719 1.00 75.50 C ATOM 975 CE2 TYR A 57 13.171 2.275 10.480 1.00 25.53 C ATOM 976 CZ TYR A 57 13.464 2.532 11.804 1.00 0.02 C ATOM 977 OH TYR A 57 14.779 2.601 12.210 1.00 72.14 O ATOM 0 H TYR A 57 7.155 2.568 9.479 1.00 50.42 H new ATOM 0 HA TYR A 57 8.397 3.897 11.710 1.00 11.24 H new ATOM 0 HB2 TYR A 57 8.843 1.553 11.106 1.00 64.45 H new ATOM 0 HB3 TYR A 57 9.315 2.012 9.482 1.00 64.45 H new ATOM 0 HD1 TYR A 57 10.345 2.815 13.027 1.00 62.30 H new ATOM 0 HD2 TYR A 57 11.634 2.006 9.034 1.00 2.13 H new ATOM 0 HE1 TYR A 57 12.684 2.941 13.753 1.00 75.50 H new ATOM 0 HE2 TYR A 57 13.969 2.123 9.768 1.00 25.53 H new ATOM 0 HH TYR A 57 15.367 2.435 11.444 1.00 72.14 H new ATOM 987 N LYS A 58 9.024 5.099 8.705 1.00 23.42 N ATOM 988 CA LYS A 58 9.672 6.205 7.943 1.00 65.00 C ATOM 989 C LYS A 58 9.022 7.578 8.240 1.00 51.41 C ATOM 990 O LYS A 58 9.703 8.606 8.276 1.00 21.31 O ATOM 991 CB LYS A 58 9.625 5.921 6.413 1.00 32.04 C ATOM 992 CG LYS A 58 10.441 4.691 5.904 1.00 21.41 C ATOM 993 CD LYS A 58 11.981 4.913 5.832 1.00 41.31 C ATOM 994 CE LYS A 58 12.707 4.845 7.188 1.00 75.12 C ATOM 995 NZ LYS A 58 14.147 5.163 7.060 1.00 41.02 N ATOM 0 H LYS A 58 8.383 4.538 8.143 1.00 23.42 H new ATOM 0 HA LYS A 58 10.710 6.248 8.272 1.00 65.00 H new ATOM 0 HB2 LYS A 58 8.583 5.781 6.124 1.00 32.04 H new ATOM 0 HB3 LYS A 58 9.984 6.808 5.891 1.00 32.04 H new ATOM 0 HG2 LYS A 58 10.241 3.843 6.559 1.00 21.41 H new ATOM 0 HG3 LYS A 58 10.081 4.419 4.912 1.00 21.41 H new ATOM 0 HD2 LYS A 58 12.411 4.164 5.167 1.00 41.31 H new ATOM 0 HD3 LYS A 58 12.173 5.887 5.381 1.00 41.31 H new ATOM 0 HE2 LYS A 58 12.242 5.543 7.884 1.00 75.12 H new ATOM 0 HE3 LYS A 58 12.592 3.847 7.612 1.00 75.12 H new ATOM 0 HZ1 LYS A 58 14.599 5.106 7.995 1.00 41.02 H new ATOM 0 HZ2 LYS A 58 14.597 4.482 6.416 1.00 41.02 H new ATOM 0 HZ3 LYS A 58 14.258 6.125 6.680 1.00 41.02 H new ATOM 1009 N THR A 59 7.702 7.575 8.466 1.00 61.44 N ATOM 1010 CA THR A 59 6.913 8.805 8.732 1.00 42.52 C ATOM 1011 C THR A 59 6.693 9.000 10.249 1.00 64.22 C ATOM 1012 O THR A 59 6.093 9.992 10.672 1.00 21.24 O ATOM 1013 CB THR A 59 5.535 8.767 7.991 1.00 24.43 C ATOM 1014 OG1 THR A 59 4.754 7.660 8.476 1.00 73.33 O ATOM 1015 CG2 THR A 59 5.708 8.641 6.464 1.00 0.14 C ATOM 0 H THR A 59 7.142 6.723 8.472 1.00 61.44 H new ATOM 0 HA THR A 59 7.485 9.650 8.349 1.00 42.52 H new ATOM 0 HB THR A 59 5.023 9.707 8.196 1.00 24.43 H new ATOM 0 HG1 THR A 59 5.134 6.820 8.143 1.00 73.33 H new ATOM 0 HG21 THR A 59 4.728 8.618 5.987 1.00 0.14 H new ATOM 0 HG22 THR A 59 6.273 9.495 6.090 1.00 0.14 H new ATOM 0 HG23 THR A 59 6.245 7.721 6.233 1.00 0.14 H new ATOM 1023 N LYS A 60 7.172 8.030 11.057 1.00 74.13 N ATOM 1024 CA LYS A 60 7.244 8.160 12.527 1.00 34.21 C ATOM 1025 C LYS A 60 8.277 9.233 12.920 1.00 41.21 C ATOM 1026 O LYS A 60 9.275 9.405 12.218 1.00 63.44 O ATOM 1027 CB LYS A 60 7.623 6.795 13.167 1.00 15.14 C ATOM 1028 CG LYS A 60 7.751 6.806 14.708 1.00 21.55 C ATOM 1029 CD LYS A 60 8.015 5.416 15.342 1.00 24.55 C ATOM 1030 CE LYS A 60 6.777 4.486 15.362 1.00 64.42 C ATOM 1031 NZ LYS A 60 6.370 3.991 14.012 1.00 61.21 N ATOM 0 H LYS A 60 7.519 7.136 10.709 1.00 74.13 H new ATOM 0 HA LYS A 60 6.265 8.465 12.898 1.00 34.21 H new ATOM 0 HB2 LYS A 60 6.871 6.058 12.886 1.00 15.14 H new ATOM 0 HB3 LYS A 60 8.570 6.462 12.742 1.00 15.14 H new ATOM 0 HG2 LYS A 60 8.562 7.479 14.988 1.00 21.55 H new ATOM 0 HG3 LYS A 60 6.835 7.217 15.133 1.00 21.55 H new ATOM 0 HD2 LYS A 60 8.817 4.924 14.792 1.00 24.55 H new ATOM 0 HD3 LYS A 60 8.368 5.556 16.364 1.00 24.55 H new ATOM 0 HE2 LYS A 60 6.988 3.630 16.004 1.00 64.42 H new ATOM 0 HE3 LYS A 60 5.940 5.021 15.810 1.00 64.42 H new ATOM 0 HZ1 LYS A 60 6.070 2.998 14.082 1.00 61.21 H new ATOM 0 HZ2 LYS A 60 5.581 4.566 13.655 1.00 61.21 H new ATOM 0 HZ3 LYS A 60 7.175 4.064 13.358 1.00 61.21 H new ATOM 1045 N ARG A 61 8.025 9.928 14.051 1.00 0.42 N ATOM 1046 CA ARG A 61 8.894 11.023 14.556 1.00 23.13 C ATOM 1047 C ARG A 61 10.350 10.534 14.732 1.00 3.21 C ATOM 1048 O ARG A 61 10.583 9.472 15.323 1.00 52.44 O ATOM 1049 CB ARG A 61 8.340 11.601 15.895 1.00 32.41 C ATOM 1050 CG ARG A 61 7.069 12.482 15.761 1.00 60.22 C ATOM 1051 CD ARG A 61 5.825 11.729 15.243 1.00 75.04 C ATOM 1052 NE ARG A 61 4.679 12.626 15.011 1.00 21.13 N ATOM 1053 CZ ARG A 61 3.614 12.338 14.287 1.00 73.53 C ATOM 1054 NH1 ARG A 61 3.457 11.172 13.737 1.00 33.22 N ATOM 1055 NH2 ARG A 61 2.698 13.229 14.134 1.00 4.03 N ATOM 0 H ARG A 61 7.214 9.748 14.643 1.00 0.42 H new ATOM 0 HA ARG A 61 8.892 11.823 13.815 1.00 23.13 H new ATOM 0 HB2 ARG A 61 8.118 10.771 16.566 1.00 32.41 H new ATOM 0 HB3 ARG A 61 9.124 12.192 16.368 1.00 32.41 H new ATOM 0 HG2 ARG A 61 6.838 12.916 16.734 1.00 60.22 H new ATOM 0 HG3 ARG A 61 7.285 13.310 15.086 1.00 60.22 H new ATOM 0 HD2 ARG A 61 6.075 11.216 14.314 1.00 75.04 H new ATOM 0 HD3 ARG A 61 5.542 10.962 15.964 1.00 75.04 H new ATOM 0 HE ARG A 61 4.712 13.548 15.447 1.00 21.13 H new ATOM 0 HH11 ARG A 61 4.167 10.450 13.860 1.00 33.22 H new ATOM 0 HH12 ARG A 61 2.623 10.978 13.183 1.00 33.22 H new ATOM 0 HH21 ARG A 61 2.800 14.145 14.570 1.00 4.03 H new ATOM 0 HH22 ARG A 61 1.870 13.019 13.577 1.00 4.03 H new ATOM 1069 N LYS A 62 11.301 11.316 14.190 1.00 55.22 N ATOM 1070 CA LYS A 62 12.715 10.908 14.050 1.00 71.44 C ATOM 1071 C LYS A 62 13.435 10.848 15.421 1.00 13.22 C ATOM 1072 O LYS A 62 14.122 11.786 15.832 1.00 43.22 O ATOM 1073 CB LYS A 62 13.447 11.866 13.063 1.00 55.23 C ATOM 1074 CG LYS A 62 14.870 11.414 12.638 1.00 42.03 C ATOM 1075 CD LYS A 62 14.873 10.079 11.843 1.00 15.43 C ATOM 1076 CE LYS A 62 14.054 10.155 10.541 1.00 13.11 C ATOM 1077 NZ LYS A 62 14.162 8.916 9.738 1.00 60.43 N ATOM 0 H LYS A 62 11.112 12.253 13.835 1.00 55.22 H new ATOM 0 HA LYS A 62 12.741 9.898 13.640 1.00 71.44 H new ATOM 0 HB2 LYS A 62 12.835 11.976 12.168 1.00 55.23 H new ATOM 0 HB3 LYS A 62 13.518 12.851 13.524 1.00 55.23 H new ATOM 0 HG2 LYS A 62 15.326 12.194 12.028 1.00 42.03 H new ATOM 0 HG3 LYS A 62 15.490 11.302 13.527 1.00 42.03 H new ATOM 0 HD2 LYS A 62 15.901 9.806 11.604 1.00 15.43 H new ATOM 0 HD3 LYS A 62 14.471 9.286 12.473 1.00 15.43 H new ATOM 0 HE2 LYS A 62 13.007 10.339 10.783 1.00 13.11 H new ATOM 0 HE3 LYS A 62 14.397 11.002 9.947 1.00 13.11 H new ATOM 0 HZ1 LYS A 62 13.595 9.013 8.872 1.00 60.43 H new ATOM 0 HZ2 LYS A 62 15.157 8.753 9.484 1.00 60.43 H new ATOM 0 HZ3 LYS A 62 13.810 8.110 10.294 1.00 60.43 H new ATOM 1091 N GLN A 63 13.214 9.746 16.137 1.00 53.43 N ATOM 1092 CA GLN A 63 13.803 9.485 17.462 1.00 41.25 C ATOM 1093 C GLN A 63 14.785 8.299 17.377 1.00 53.15 C ATOM 1094 O GLN A 63 14.814 7.573 16.374 1.00 60.43 O ATOM 1095 CB GLN A 63 12.676 9.198 18.493 1.00 12.23 C ATOM 1096 CG GLN A 63 11.690 10.367 18.733 1.00 73.14 C ATOM 1097 CD GLN A 63 12.366 11.627 19.281 1.00 34.12 C ATOM 1098 OE1 GLN A 63 12.789 12.504 18.532 1.00 23.23 O ATOM 1099 NE2 GLN A 63 12.490 11.722 20.587 1.00 20.30 N ATOM 0 H GLN A 63 12.610 8.992 15.811 1.00 53.43 H new ATOM 0 HA GLN A 63 14.356 10.365 17.792 1.00 41.25 H new ATOM 0 HB2 GLN A 63 12.110 8.329 18.156 1.00 12.23 H new ATOM 0 HB3 GLN A 63 13.135 8.930 19.444 1.00 12.23 H new ATOM 0 HG2 GLN A 63 11.190 10.610 17.795 1.00 73.14 H new ATOM 0 HG3 GLN A 63 10.918 10.044 19.431 1.00 73.14 H new ATOM 0 HE21 GLN A 63 12.131 10.981 21.189 1.00 20.30 H new ATOM 0 HE22 GLN A 63 12.945 12.537 20.998 1.00 20.30 H new ATOM 1108 N LEU A 64 15.563 8.103 18.454 1.00 60.02 N ATOM 1109 CA LEU A 64 16.592 7.037 18.542 1.00 32.24 C ATOM 1110 C LEU A 64 15.963 5.618 18.584 1.00 50.32 C ATOM 1111 O LEU A 64 16.670 4.636 18.344 1.00 40.33 O ATOM 1112 CB LEU A 64 17.508 7.251 19.785 1.00 44.44 C ATOM 1113 CG LEU A 64 18.459 8.507 19.776 1.00 35.04 C ATOM 1114 CD1 LEU A 64 19.340 8.544 18.506 1.00 24.14 C ATOM 1115 CD2 LEU A 64 17.687 9.839 19.969 1.00 23.13 C ATOM 0 H LEU A 64 15.501 8.678 19.294 1.00 60.02 H new ATOM 0 HA LEU A 64 17.196 7.106 17.637 1.00 32.24 H new ATOM 0 HB2 LEU A 64 16.870 7.318 20.666 1.00 44.44 H new ATOM 0 HB3 LEU A 64 18.126 6.361 19.905 1.00 44.44 H new ATOM 0 HG LEU A 64 19.120 8.401 20.636 1.00 35.04 H new ATOM 0 HD11 LEU A 64 19.983 9.424 18.535 1.00 24.14 H new ATOM 0 HD12 LEU A 64 19.956 7.646 18.464 1.00 24.14 H new ATOM 0 HD13 LEU A 64 18.703 8.588 17.623 1.00 24.14 H new ATOM 0 HD21 LEU A 64 18.390 10.672 19.955 1.00 23.13 H new ATOM 0 HD22 LEU A 64 16.964 9.961 19.163 1.00 23.13 H new ATOM 0 HD23 LEU A 64 17.164 9.821 20.925 1.00 23.13 H new ATOM 1127 N SER A 65 14.644 5.548 18.903 1.00 51.53 N ATOM 1128 CA SER A 65 13.824 4.305 18.921 1.00 43.44 C ATOM 1129 C SER A 65 14.188 3.391 20.120 1.00 23.24 C ATOM 1130 O SER A 65 13.387 3.218 21.043 1.00 74.12 O ATOM 1131 CB SER A 65 13.892 3.538 17.566 1.00 40.25 C ATOM 1132 OG SER A 65 13.104 2.356 17.581 1.00 54.53 O ATOM 0 H SER A 65 14.106 6.375 19.162 1.00 51.53 H new ATOM 0 HA SER A 65 12.787 4.614 19.057 1.00 43.44 H new ATOM 0 HB2 SER A 65 13.550 4.191 16.763 1.00 40.25 H new ATOM 0 HB3 SER A 65 14.928 3.280 17.348 1.00 40.25 H new ATOM 0 HG SER A 65 13.173 1.906 16.713 1.00 54.53 H new ATOM 1138 N SER A 66 15.393 2.803 20.095 1.00 12.43 N ATOM 1139 CA SER A 66 15.940 1.991 21.210 1.00 2.44 C ATOM 1140 C SER A 66 17.160 2.696 21.864 1.00 12.12 C ATOM 1141 O SER A 66 17.511 3.828 21.510 1.00 25.20 O ATOM 1142 CB SER A 66 16.322 0.578 20.699 1.00 13.41 C ATOM 1143 OG SER A 66 15.187 -0.121 20.203 1.00 73.44 O ATOM 0 H SER A 66 16.026 2.874 19.298 1.00 12.43 H new ATOM 0 HA SER A 66 15.171 1.887 21.975 1.00 2.44 H new ATOM 0 HB2 SER A 66 17.070 0.665 19.911 1.00 13.41 H new ATOM 0 HB3 SER A 66 16.777 0.008 21.509 1.00 13.41 H new ATOM 0 HG SER A 66 15.461 -1.007 19.887 1.00 73.44 H new ATOM 1149 N GLU A 67 17.786 2.019 22.843 1.00 11.31 N ATOM 1150 CA GLU A 67 18.958 2.541 23.593 1.00 1.54 C ATOM 1151 C GLU A 67 20.283 2.045 22.953 1.00 41.13 C ATOM 1152 O GLU A 67 20.678 0.888 23.128 1.00 63.33 O ATOM 1153 CB GLU A 67 18.857 2.094 25.075 1.00 42.12 C ATOM 1154 CG GLU A 67 17.528 2.486 25.756 1.00 30.53 C ATOM 1155 CD GLU A 67 17.397 1.948 27.191 1.00 4.12 C ATOM 1156 OE1 GLU A 67 17.939 2.576 28.122 1.00 32.13 O ATOM 1157 OE2 GLU A 67 16.768 0.894 27.392 1.00 44.43 O ATOM 0 H GLU A 67 17.496 1.088 23.143 1.00 11.31 H new ATOM 0 HA GLU A 67 18.959 3.630 23.549 1.00 1.54 H new ATOM 0 HB2 GLU A 67 18.975 1.012 25.127 1.00 42.12 H new ATOM 0 HB3 GLU A 67 19.684 2.532 25.634 1.00 42.12 H new ATOM 0 HG2 GLU A 67 17.444 3.573 25.774 1.00 30.53 H new ATOM 0 HG3 GLU A 67 16.697 2.112 25.158 1.00 30.53 H new ATOM 1164 N LEU A 68 20.924 2.917 22.158 1.00 35.43 N ATOM 1165 CA LEU A 68 22.189 2.610 21.448 1.00 60.43 C ATOM 1166 C LEU A 68 23.397 2.912 22.372 1.00 74.14 C ATOM 1167 O LEU A 68 23.796 4.072 22.529 1.00 61.21 O ATOM 1168 CB LEU A 68 22.296 3.418 20.111 1.00 61.50 C ATOM 1169 CG LEU A 68 21.324 3.007 18.939 1.00 32.52 C ATOM 1170 CD1 LEU A 68 19.840 3.276 19.271 1.00 1.41 C ATOM 1171 CD2 LEU A 68 21.722 3.709 17.617 1.00 64.44 C ATOM 0 H LEU A 68 20.582 3.862 21.985 1.00 35.43 H new ATOM 0 HA LEU A 68 22.196 1.550 21.193 1.00 60.43 H new ATOM 0 HB2 LEU A 68 22.125 4.470 20.338 1.00 61.50 H new ATOM 0 HB3 LEU A 68 23.320 3.333 19.746 1.00 61.50 H new ATOM 0 HG LEU A 68 21.430 1.930 18.812 1.00 32.52 H new ATOM 0 HD11 LEU A 68 19.218 2.974 18.428 1.00 1.41 H new ATOM 0 HD12 LEU A 68 19.556 2.705 20.155 1.00 1.41 H new ATOM 0 HD13 LEU A 68 19.697 4.339 19.464 1.00 1.41 H new ATOM 0 HD21 LEU A 68 21.036 3.409 16.825 1.00 64.44 H new ATOM 0 HD22 LEU A 68 21.672 4.790 17.750 1.00 64.44 H new ATOM 0 HD23 LEU A 68 22.738 3.423 17.345 1.00 64.44 H new ATOM 1183 N GLY A 69 23.946 1.856 23.006 1.00 1.35 N ATOM 1184 CA GLY A 69 25.090 1.983 23.932 1.00 54.14 C ATOM 1185 C GLY A 69 24.723 1.650 25.376 1.00 63.30 C ATOM 1186 O GLY A 69 25.599 1.489 26.235 1.00 65.51 O ATOM 0 H GLY A 69 23.612 0.899 22.892 1.00 1.35 H new ATOM 0 HA2 GLY A 69 25.892 1.322 23.604 1.00 54.14 H new ATOM 0 HA3 GLY A 69 25.477 3.001 23.886 1.00 54.14 H new TER 1190 GLY A 69