USER MOD reduce.3.24.130724 H: found=0, std=0, add=600, rem=0, adj=21 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 11 MET CE :methyl -146:sc= -0.163 (180deg=-0.872) USER MOD Set 1.2: A 47 GLN :FLIP amide:sc= -0.169 F(o=-1.6,f=-0.33) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 175:sc= -0.0096 (180deg=-0.0616) USER MOD Single : A 3 HIS : no HE2:sc= -0.105 K(o=-0.1,f=-0.85) USER MOD Single : A 4 HIS : no HD1:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=-0.087) USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 7 HIS : no HD1:sc= -0.0158 X(o=-0.016,f=-0.24) USER MOD Single : A 8 HIS : no HE2:sc= -1.68 X(o=-1.7,f=-2.1) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=0) 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= -1.95 K(o=-1.9,f=-7!) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 78:sc= 0.892 USER MOD Single : A 25 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 26 GLN :FLIP amide:sc= -0.982 F(o=-1.8!,f=-0.98) USER MOD Single : A 27 LYS NZ :NH3+ -171:sc= 0.424 (180deg=0.377) 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= -0.0665 X(o=-0.067,f=-0.067) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 ASN : amide:sc= -0.587 K(o=-0.59,f=-4.3!) USER MOD Single : A 42 LYS NZ :NH3+ 168:sc=-0.00205 (180deg=-0.133) USER MOD Single : A 44 THR OG1 : rot 180:sc= -0.479 USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 LYS NZ :NH3+ -150:sc= -1.8 (180deg=-2.99!) USER MOD Single : A 53 GLN : amide:sc= -0.49 X(o=-0.49,f=0) USER MOD Single : A 54 ASN : amide:sc= 0.229 X(o=0.23,f=-0.06) 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 46:sc= 1.16 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 GLN : amide:sc= 0.0523 X(o=0.052,f=-0.087) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 66 SER OG : rot 52:sc= 0.28 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 30.912 -17.202 8.726 1.00 34.12 N ATOM 2 CA MET A 1 29.516 -16.729 8.940 1.00 32.32 C ATOM 3 C MET A 1 29.038 -15.808 7.783 1.00 20.34 C ATOM 4 O MET A 1 28.107 -15.018 7.971 1.00 40.32 O ATOM 5 CB MET A 1 29.413 -15.982 10.305 1.00 74.45 C ATOM 6 CG MET A 1 30.258 -14.695 10.410 1.00 1.15 C ATOM 7 SD MET A 1 29.783 -13.642 11.802 1.00 13.43 S ATOM 8 CE MET A 1 30.697 -12.139 11.427 1.00 53.22 C ATOM 0 H1 MET A 1 31.226 -17.744 9.556 1.00 34.12 H new ATOM 0 H2 MET A 1 30.947 -17.810 7.883 1.00 34.12 H new ATOM 0 H3 MET A 1 31.539 -16.383 8.589 1.00 34.12 H new ATOM 0 HA MET A 1 28.863 -17.602 8.955 1.00 32.32 H new ATOM 0 HB2 MET A 1 28.368 -15.728 10.485 1.00 74.45 H new ATOM 0 HB3 MET A 1 29.717 -16.664 11.099 1.00 74.45 H new ATOM 0 HG2 MET A 1 31.309 -14.965 10.510 1.00 1.15 H new ATOM 0 HG3 MET A 1 30.161 -14.128 9.484 1.00 1.15 H new ATOM 0 HE1 MET A 1 30.504 -11.394 12.199 1.00 53.22 H new ATOM 0 HE2 MET A 1 31.764 -12.360 11.394 1.00 53.22 H new ATOM 0 HE3 MET A 1 30.377 -11.750 10.460 1.00 53.22 H new ATOM 20 N GLY A 2 29.660 -15.934 6.586 1.00 20.43 N ATOM 21 CA GLY A 2 29.398 -15.015 5.457 1.00 5.11 C ATOM 22 C GLY A 2 28.017 -15.177 4.793 1.00 71.23 C ATOM 23 O GLY A 2 27.911 -15.710 3.684 1.00 20.01 O ATOM 0 H GLY A 2 30.344 -16.662 6.380 1.00 20.43 H new ATOM 0 HA2 GLY A 2 29.495 -13.989 5.813 1.00 5.11 H new ATOM 0 HA3 GLY A 2 30.168 -15.164 4.700 1.00 5.11 H new ATOM 27 N HIS A 3 26.964 -14.690 5.474 1.00 33.22 N ATOM 28 CA HIS A 3 25.584 -14.700 4.960 1.00 2.01 C ATOM 29 C HIS A 3 25.397 -13.583 3.900 1.00 24.13 C ATOM 30 O HIS A 3 25.514 -12.391 4.219 1.00 1.24 O ATOM 31 CB HIS A 3 24.570 -14.497 6.115 1.00 25.14 C ATOM 32 CG HIS A 3 24.606 -15.561 7.188 1.00 23.40 C ATOM 33 ND1 HIS A 3 25.338 -15.440 8.352 1.00 72.32 N ATOM 34 CD2 HIS A 3 23.968 -16.758 7.284 1.00 31.10 C ATOM 35 CE1 HIS A 3 25.153 -16.505 9.103 1.00 1.50 C ATOM 36 NE2 HIS A 3 24.326 -17.319 8.483 1.00 62.13 N ATOM 0 H HIS A 3 27.048 -14.276 6.402 1.00 33.22 H new ATOM 0 HA HIS A 3 25.400 -15.669 4.496 1.00 2.01 H new ATOM 0 HB2 HIS A 3 24.758 -13.528 6.578 1.00 25.14 H new ATOM 0 HB3 HIS A 3 23.565 -14.460 5.694 1.00 25.14 H new ATOM 0 HD1 HIS A 3 25.932 -14.646 8.593 1.00 72.32 H new ATOM 0 HD2 HIS A 3 23.302 -17.188 6.551 1.00 31.10 H new ATOM 0 HE1 HIS A 3 25.605 -16.681 10.068 1.00 1.50 H new ATOM 45 N HIS A 4 25.117 -13.983 2.649 1.00 70.02 N ATOM 46 CA HIS A 4 24.874 -13.046 1.535 1.00 50.41 C ATOM 47 C HIS A 4 23.531 -12.305 1.733 1.00 65.42 C ATOM 48 O HIS A 4 22.476 -12.950 1.817 1.00 72.34 O ATOM 49 CB HIS A 4 24.877 -13.816 0.195 1.00 42.40 C ATOM 50 CG HIS A 4 26.127 -14.627 -0.033 1.00 51.13 C ATOM 51 ND1 HIS A 4 26.232 -15.963 0.304 1.00 41.21 N ATOM 52 CD2 HIS A 4 27.341 -14.276 -0.527 1.00 73.10 C ATOM 53 CE1 HIS A 4 27.445 -16.393 0.030 1.00 10.24 C ATOM 54 NE2 HIS A 4 28.137 -15.394 -0.476 1.00 64.41 N ATOM 0 H HIS A 4 25.052 -14.965 2.379 1.00 70.02 H new ATOM 0 HA HIS A 4 25.671 -12.303 1.517 1.00 50.41 H new ATOM 0 HB2 HIS A 4 24.013 -14.480 0.165 1.00 42.40 H new ATOM 0 HB3 HIS A 4 24.761 -13.105 -0.623 1.00 42.40 H new ATOM 0 HD2 HIS A 4 27.628 -13.301 -0.892 1.00 73.10 H new ATOM 0 HE1 HIS A 4 27.811 -17.396 0.193 1.00 10.24 H new ATOM 0 HE2 HIS A 4 29.109 -15.443 -0.781 1.00 64.41 H new ATOM 63 N HIS A 5 23.587 -10.956 1.829 1.00 5.22 N ATOM 64 CA HIS A 5 22.386 -10.118 2.048 1.00 24.13 C ATOM 65 C HIS A 5 21.373 -10.255 0.879 1.00 60.34 C ATOM 66 O HIS A 5 21.702 -9.968 -0.281 1.00 43.51 O ATOM 67 CB HIS A 5 22.772 -8.625 2.291 1.00 65.30 C ATOM 68 CG HIS A 5 23.587 -7.960 1.202 1.00 11.03 C ATOM 69 ND1 HIS A 5 24.965 -7.936 1.201 1.00 31.43 N ATOM 70 CD2 HIS A 5 23.212 -7.251 0.107 1.00 50.23 C ATOM 71 CE1 HIS A 5 25.394 -7.245 0.165 1.00 54.41 C ATOM 72 NE2 HIS A 5 24.354 -6.820 -0.516 1.00 44.14 N ATOM 0 H HIS A 5 24.454 -10.424 1.758 1.00 5.22 H new ATOM 0 HA HIS A 5 21.895 -10.484 2.950 1.00 24.13 H new ATOM 0 HB2 HIS A 5 21.855 -8.052 2.431 1.00 65.30 H new ATOM 0 HB3 HIS A 5 23.332 -8.563 3.224 1.00 65.30 H new ATOM 0 HD2 HIS A 5 22.199 -7.061 -0.215 1.00 50.23 H new ATOM 0 HE1 HIS A 5 26.428 -7.059 -0.083 1.00 54.41 H new ATOM 0 HE2 HIS A 5 24.391 -6.261 -1.368 1.00 44.14 H new ATOM 81 N HIS A 6 20.156 -10.738 1.192 1.00 13.41 N ATOM 82 CA HIS A 6 19.077 -10.876 0.204 1.00 51.10 C ATOM 83 C HIS A 6 18.579 -9.472 -0.214 1.00 25.32 C ATOM 84 O HIS A 6 17.958 -8.773 0.597 1.00 1.43 O ATOM 85 CB HIS A 6 17.910 -11.726 0.790 1.00 71.21 C ATOM 86 CG HIS A 6 16.850 -12.108 -0.217 1.00 71.33 C ATOM 87 ND1 HIS A 6 16.841 -13.322 -0.868 1.00 52.41 N ATOM 88 CD2 HIS A 6 15.775 -11.429 -0.698 1.00 42.15 C ATOM 89 CE1 HIS A 6 15.823 -13.370 -1.694 1.00 1.22 C ATOM 90 NE2 HIS A 6 15.160 -12.238 -1.613 1.00 12.40 N ATOM 0 H HIS A 6 19.897 -11.041 2.131 1.00 13.41 H new ATOM 0 HA HIS A 6 19.458 -11.392 -0.677 1.00 51.10 H new ATOM 0 HB2 HIS A 6 18.323 -12.635 1.228 1.00 71.21 H new ATOM 0 HB3 HIS A 6 17.440 -11.167 1.600 1.00 71.21 H new ATOM 0 HD2 HIS A 6 15.464 -10.435 -0.411 1.00 42.15 H new ATOM 0 HE1 HIS A 6 15.571 -14.202 -2.335 1.00 1.22 H new ATOM 0 HE2 HIS A 6 14.323 -12.001 -2.146 1.00 12.40 H new ATOM 99 N HIS A 7 18.880 -9.057 -1.464 1.00 11.35 N ATOM 100 CA HIS A 7 18.413 -7.763 -2.002 1.00 41.22 C ATOM 101 C HIS A 7 16.866 -7.776 -2.170 1.00 33.41 C ATOM 102 O HIS A 7 16.324 -8.253 -3.172 1.00 51.12 O ATOM 103 CB HIS A 7 19.165 -7.365 -3.317 1.00 64.14 C ATOM 104 CG HIS A 7 19.173 -8.384 -4.435 1.00 61.42 C ATOM 105 ND1 HIS A 7 20.129 -9.373 -4.551 1.00 40.34 N ATOM 106 CD2 HIS A 7 18.368 -8.531 -5.517 1.00 15.53 C ATOM 107 CE1 HIS A 7 19.912 -10.073 -5.646 1.00 1.13 C ATOM 108 NE2 HIS A 7 18.848 -9.583 -6.248 1.00 62.51 N ATOM 0 H HIS A 7 19.444 -9.600 -2.118 1.00 11.35 H new ATOM 0 HA HIS A 7 18.658 -6.983 -1.281 1.00 41.22 H new ATOM 0 HB2 HIS A 7 18.719 -6.446 -3.698 1.00 64.14 H new ATOM 0 HB3 HIS A 7 20.199 -7.135 -3.060 1.00 64.14 H new ATOM 0 HD2 HIS A 7 17.505 -7.927 -5.757 1.00 15.53 H new ATOM 0 HE1 HIS A 7 20.506 -10.907 -5.991 1.00 1.13 H new ATOM 0 HE2 HIS A 7 18.447 -9.932 -7.119 1.00 62.51 H new ATOM 117 N HIS A 8 16.175 -7.299 -1.117 1.00 74.44 N ATOM 118 CA HIS A 8 14.706 -7.261 -1.046 1.00 21.14 C ATOM 119 C HIS A 8 14.152 -6.191 -2.012 1.00 42.34 C ATOM 120 O HIS A 8 14.658 -5.062 -2.049 1.00 74.30 O ATOM 121 CB HIS A 8 14.265 -6.965 0.410 1.00 42.03 C ATOM 122 CG HIS A 8 12.787 -7.137 0.667 1.00 74.32 C ATOM 123 ND1 HIS A 8 11.833 -6.239 0.238 1.00 21.24 N ATOM 124 CD2 HIS A 8 12.103 -8.108 1.324 1.00 32.04 C ATOM 125 CE1 HIS A 8 10.645 -6.646 0.610 1.00 20.02 C ATOM 126 NE2 HIS A 8 10.775 -7.776 1.272 1.00 33.24 N ATOM 0 H HIS A 8 16.629 -6.925 -0.283 1.00 74.44 H new ATOM 0 HA HIS A 8 14.305 -8.229 -1.346 1.00 21.14 H new ATOM 0 HB2 HIS A 8 14.816 -7.622 1.083 1.00 42.03 H new ATOM 0 HB3 HIS A 8 14.547 -5.942 0.660 1.00 42.03 H new ATOM 0 HD1 HIS A 8 12.023 -5.387 -0.289 1.00 21.24 H new ATOM 0 HD2 HIS A 8 12.527 -8.980 1.799 1.00 32.04 H new ATOM 0 HE1 HIS A 8 9.713 -6.139 0.407 1.00 20.02 H new ATOM 135 N SER A 9 13.124 -6.563 -2.785 1.00 11.13 N ATOM 136 CA SER A 9 12.542 -5.689 -3.828 1.00 21.43 C ATOM 137 C SER A 9 11.798 -4.471 -3.239 1.00 34.42 C ATOM 138 O SER A 9 11.041 -4.593 -2.268 1.00 71.52 O ATOM 139 CB SER A 9 11.580 -6.490 -4.738 1.00 13.32 C ATOM 140 OG SER A 9 10.448 -6.973 -4.022 1.00 72.42 O ATOM 0 H SER A 9 12.669 -7.473 -2.711 1.00 11.13 H new ATOM 0 HA SER A 9 13.379 -5.313 -4.415 1.00 21.43 H new ATOM 0 HB2 SER A 9 11.246 -5.856 -5.560 1.00 13.32 H new ATOM 0 HB3 SER A 9 12.115 -7.330 -5.181 1.00 13.32 H new ATOM 0 HG SER A 9 9.864 -7.472 -4.631 1.00 72.42 H new ATOM 146 N HIS A 10 12.051 -3.290 -3.824 1.00 55.23 N ATOM 147 CA HIS A 10 11.260 -2.071 -3.571 1.00 24.44 C ATOM 148 C HIS A 10 10.222 -1.864 -4.697 1.00 61.42 C ATOM 149 O HIS A 10 10.404 -2.334 -5.831 1.00 74.23 O ATOM 150 CB HIS A 10 12.183 -0.833 -3.463 1.00 54.44 C ATOM 151 CG HIS A 10 13.015 -0.777 -2.199 1.00 1.30 C ATOM 152 ND1 HIS A 10 12.485 -0.436 -0.971 1.00 12.21 N ATOM 153 CD2 HIS A 10 14.337 -0.984 -1.972 1.00 32.41 C ATOM 154 CE1 HIS A 10 13.434 -0.430 -0.062 1.00 73.32 C ATOM 155 NE2 HIS A 10 14.565 -0.763 -0.639 1.00 62.43 N ATOM 0 H HIS A 10 12.812 -3.151 -4.489 1.00 55.23 H new ATOM 0 HA HIS A 10 10.734 -2.193 -2.624 1.00 24.44 H new ATOM 0 HB2 HIS A 10 12.852 -0.818 -4.324 1.00 54.44 H new ATOM 0 HB3 HIS A 10 11.571 0.067 -3.520 1.00 54.44 H new ATOM 0 HD2 HIS A 10 15.074 -1.270 -2.707 1.00 32.41 H new ATOM 0 HE1 HIS A 10 13.305 -0.191 0.983 1.00 73.32 H new ATOM 0 HE2 HIS A 10 15.468 -0.844 -0.171 1.00 62.43 H new ATOM 164 N MET A 11 9.121 -1.192 -4.353 1.00 2.43 N ATOM 165 CA MET A 11 8.061 -0.811 -5.312 1.00 35.42 C ATOM 166 C MET A 11 8.542 0.252 -6.345 1.00 43.13 C ATOM 167 O MET A 11 9.520 0.972 -6.105 1.00 44.32 O ATOM 168 CB MET A 11 6.810 -0.324 -4.530 1.00 25.04 C ATOM 169 CG MET A 11 6.167 -1.414 -3.659 1.00 70.24 C ATOM 170 SD MET A 11 7.271 -2.014 -2.361 1.00 65.45 S ATOM 171 CE MET A 11 6.394 -3.456 -1.781 1.00 62.31 C ATOM 0 H MET A 11 8.931 -0.891 -3.397 1.00 2.43 H new ATOM 0 HA MET A 11 7.798 -1.693 -5.896 1.00 35.42 H new ATOM 0 HB2 MET A 11 7.092 0.516 -3.896 1.00 25.04 H new ATOM 0 HB3 MET A 11 6.070 0.046 -5.239 1.00 25.04 H new ATOM 0 HG2 MET A 11 5.258 -1.020 -3.204 1.00 70.24 H new ATOM 0 HG3 MET A 11 5.869 -2.250 -4.292 1.00 70.24 H new ATOM 0 HE1 MET A 11 6.555 -3.574 -0.709 1.00 62.31 H new ATOM 0 HE2 MET A 11 5.328 -3.337 -1.976 1.00 62.31 H new ATOM 0 HE3 MET A 11 6.762 -4.340 -2.302 1.00 62.31 H new ATOM 181 N SER A 12 7.827 0.343 -7.486 1.00 45.11 N ATOM 182 CA SER A 12 8.185 1.260 -8.611 1.00 74.52 C ATOM 183 C SER A 12 7.842 2.726 -8.259 1.00 4.34 C ATOM 184 O SER A 12 6.954 2.955 -7.457 1.00 25.00 O ATOM 185 CB SER A 12 7.434 0.837 -9.891 1.00 13.42 C ATOM 186 OG SER A 12 7.720 -0.508 -10.254 1.00 73.55 O ATOM 0 H SER A 12 6.988 -0.210 -7.662 1.00 45.11 H new ATOM 0 HA SER A 12 9.259 1.191 -8.782 1.00 74.52 H new ATOM 0 HB2 SER A 12 6.361 0.951 -9.737 1.00 13.42 H new ATOM 0 HB3 SER A 12 7.711 1.501 -10.710 1.00 13.42 H new ATOM 0 HG SER A 12 7.225 -0.740 -11.068 1.00 73.55 H new ATOM 192 N HIS A 13 8.523 3.705 -8.897 1.00 15.12 N ATOM 193 CA HIS A 13 8.420 5.147 -8.527 1.00 40.43 C ATOM 194 C HIS A 13 6.959 5.694 -8.589 1.00 13.30 C ATOM 195 O HIS A 13 6.443 6.194 -7.585 1.00 12.10 O ATOM 196 CB HIS A 13 9.359 6.005 -9.419 1.00 41.45 C ATOM 197 CG HIS A 13 9.466 7.455 -9.002 1.00 62.52 C ATOM 198 ND1 HIS A 13 10.361 7.902 -8.053 1.00 42.44 N ATOM 199 CD2 HIS A 13 8.776 8.557 -9.401 1.00 41.15 C ATOM 200 CE1 HIS A 13 10.222 9.202 -7.896 1.00 42.42 C ATOM 201 NE2 HIS A 13 9.265 9.625 -8.695 1.00 11.23 N ATOM 0 H HIS A 13 9.156 3.527 -9.677 1.00 15.12 H new ATOM 0 HA HIS A 13 8.737 5.224 -7.487 1.00 40.43 H new ATOM 0 HB2 HIS A 13 10.355 5.562 -9.408 1.00 41.45 H new ATOM 0 HB3 HIS A 13 9.002 5.961 -10.448 1.00 41.45 H new ATOM 0 HD2 HIS A 13 7.988 8.585 -10.139 1.00 41.15 H new ATOM 0 HE1 HIS A 13 10.798 9.819 -7.223 1.00 42.42 H new ATOM 0 HE2 HIS A 13 8.941 10.589 -8.775 1.00 11.23 H new ATOM 210 N THR A 14 6.316 5.596 -9.773 1.00 55.15 N ATOM 211 CA THR A 14 4.907 6.039 -9.977 1.00 73.02 C ATOM 212 C THR A 14 3.916 5.227 -9.096 1.00 30.43 C ATOM 213 O THR A 14 2.859 5.723 -8.702 1.00 42.23 O ATOM 214 CB THR A 14 4.500 5.929 -11.491 1.00 14.31 C ATOM 215 OG1 THR A 14 5.470 6.610 -12.305 1.00 11.32 O ATOM 216 CG2 THR A 14 3.111 6.533 -11.784 1.00 10.43 C ATOM 0 H THR A 14 6.749 5.211 -10.612 1.00 55.15 H new ATOM 0 HA THR A 14 4.850 7.084 -9.672 1.00 73.02 H new ATOM 0 HB THR A 14 4.462 4.865 -11.727 1.00 14.31 H new ATOM 0 HG1 THR A 14 5.214 6.538 -13.248 1.00 11.32 H new ATOM 0 HG21 THR A 14 2.885 6.428 -12.845 1.00 10.43 H new ATOM 0 HG22 THR A 14 2.356 6.009 -11.198 1.00 10.43 H new ATOM 0 HG23 THR A 14 3.110 7.590 -11.516 1.00 10.43 H new ATOM 224 N GLN A 15 4.294 3.980 -8.783 1.00 5.03 N ATOM 225 CA GLN A 15 3.509 3.075 -7.921 1.00 34.21 C ATOM 226 C GLN A 15 3.575 3.501 -6.432 1.00 10.23 C ATOM 227 O GLN A 15 2.576 3.412 -5.725 1.00 14.45 O ATOM 228 CB GLN A 15 4.029 1.631 -8.104 1.00 25.24 C ATOM 229 CG GLN A 15 3.285 0.555 -7.303 1.00 43.44 C ATOM 230 CD GLN A 15 3.892 -0.826 -7.506 1.00 74.11 C ATOM 231 OE1 GLN A 15 4.775 -1.235 -6.778 1.00 44.12 O ATOM 232 NE2 GLN A 15 3.452 -1.538 -8.522 1.00 12.23 N ATOM 0 H GLN A 15 5.161 3.564 -9.123 1.00 5.03 H new ATOM 0 HA GLN A 15 2.462 3.128 -8.218 1.00 34.21 H new ATOM 0 HB2 GLN A 15 3.974 1.375 -9.162 1.00 25.24 H new ATOM 0 HB3 GLN A 15 5.082 1.604 -7.824 1.00 25.24 H new ATOM 0 HG2 GLN A 15 3.309 0.810 -6.243 1.00 43.44 H new ATOM 0 HG3 GLN A 15 2.237 0.539 -7.603 1.00 43.44 H new ATOM 0 HE21 GLN A 15 2.710 -1.172 -9.118 1.00 12.23 H new ATOM 0 HE22 GLN A 15 3.853 -2.456 -8.713 1.00 12.23 H new ATOM 241 N VAL A 16 4.758 3.960 -5.974 1.00 5.30 N ATOM 242 CA VAL A 16 4.959 4.491 -4.600 1.00 73.23 C ATOM 243 C VAL A 16 4.149 5.794 -4.402 1.00 65.15 C ATOM 244 O VAL A 16 3.643 6.050 -3.309 1.00 72.13 O ATOM 245 CB VAL A 16 6.497 4.712 -4.279 1.00 33.33 C ATOM 246 CG1 VAL A 16 6.732 5.423 -2.922 1.00 31.13 C ATOM 247 CG2 VAL A 16 7.263 3.367 -4.312 1.00 71.30 C ATOM 0 H VAL A 16 5.604 3.975 -6.543 1.00 5.30 H new ATOM 0 HA VAL A 16 4.589 3.748 -3.893 1.00 73.23 H new ATOM 0 HB VAL A 16 6.883 5.369 -5.058 1.00 33.33 H new ATOM 0 HG11 VAL A 16 7.802 5.547 -2.757 1.00 31.13 H new ATOM 0 HG12 VAL A 16 6.251 6.401 -2.936 1.00 31.13 H new ATOM 0 HG13 VAL A 16 6.308 4.822 -2.118 1.00 31.13 H new ATOM 0 HG21 VAL A 16 8.316 3.542 -4.089 1.00 71.30 H new ATOM 0 HG22 VAL A 16 6.842 2.690 -3.568 1.00 71.30 H new ATOM 0 HG23 VAL A 16 7.171 2.920 -5.302 1.00 71.30 H new ATOM 257 N ILE A 17 4.006 6.587 -5.488 1.00 74.22 N ATOM 258 CA ILE A 17 3.082 7.745 -5.528 1.00 60.33 C ATOM 259 C ILE A 17 1.633 7.299 -5.199 1.00 31.01 C ATOM 260 O ILE A 17 1.003 7.860 -4.309 1.00 70.23 O ATOM 261 CB ILE A 17 3.111 8.469 -6.932 1.00 13.24 C ATOM 262 CG1 ILE A 17 4.542 9.014 -7.249 1.00 62.43 C ATOM 263 CG2 ILE A 17 2.054 9.604 -7.015 1.00 73.04 C ATOM 264 CD1 ILE A 17 4.703 9.659 -8.619 1.00 34.32 C ATOM 0 H ILE A 17 4.523 6.445 -6.356 1.00 74.22 H new ATOM 0 HA ILE A 17 3.421 8.454 -4.773 1.00 60.33 H new ATOM 0 HB ILE A 17 2.853 7.727 -7.688 1.00 13.24 H new ATOM 0 HG12 ILE A 17 4.811 9.746 -6.487 1.00 62.43 H new ATOM 0 HG13 ILE A 17 5.253 8.192 -7.167 1.00 62.43 H new ATOM 0 HG21 ILE A 17 2.105 10.078 -7.995 1.00 73.04 H new ATOM 0 HG22 ILE A 17 1.059 9.186 -6.865 1.00 73.04 H new ATOM 0 HG23 ILE A 17 2.256 10.346 -6.242 1.00 73.04 H new ATOM 0 HD11 ILE A 17 5.730 10.004 -8.740 1.00 34.32 H new ATOM 0 HD12 ILE A 17 4.471 8.929 -9.394 1.00 34.32 H new ATOM 0 HD13 ILE A 17 4.023 10.507 -8.704 1.00 34.32 H new ATOM 276 N GLU A 18 1.153 6.256 -5.905 1.00 50.51 N ATOM 277 CA GLU A 18 -0.210 5.691 -5.722 1.00 25.22 C ATOM 278 C GLU A 18 -0.416 5.124 -4.292 1.00 11.15 C ATOM 279 O GLU A 18 -1.465 5.328 -3.667 1.00 72.10 O ATOM 280 CB GLU A 18 -0.455 4.580 -6.776 1.00 50.53 C ATOM 281 CG GLU A 18 -0.327 5.035 -8.246 1.00 34.30 C ATOM 282 CD GLU A 18 -1.419 6.030 -8.688 1.00 75.13 C ATOM 283 OE1 GLU A 18 -2.512 5.581 -9.111 1.00 61.31 O ATOM 284 OE2 GLU A 18 -1.199 7.258 -8.605 1.00 53.41 O ATOM 0 H GLU A 18 1.697 5.776 -6.622 1.00 50.51 H new ATOM 0 HA GLU A 18 -0.930 6.498 -5.858 1.00 25.22 H new ATOM 0 HB2 GLU A 18 0.253 3.770 -6.599 1.00 50.53 H new ATOM 0 HB3 GLU A 18 -1.453 4.170 -6.624 1.00 50.53 H new ATOM 0 HG2 GLU A 18 0.650 5.495 -8.390 1.00 34.30 H new ATOM 0 HG3 GLU A 18 -0.365 4.158 -8.892 1.00 34.30 H new ATOM 291 N LEU A 19 0.609 4.409 -3.806 1.00 70.24 N ATOM 292 CA LEU A 19 0.665 3.862 -2.436 1.00 10.04 C ATOM 293 C LEU A 19 0.595 4.993 -1.369 1.00 61.14 C ATOM 294 O LEU A 19 -0.019 4.815 -0.318 1.00 44.11 O ATOM 295 CB LEU A 19 1.974 3.033 -2.274 1.00 21.52 C ATOM 296 CG LEU A 19 2.028 1.638 -2.987 1.00 13.33 C ATOM 297 CD1 LEU A 19 3.484 1.167 -3.199 1.00 52.00 C ATOM 298 CD2 LEU A 19 1.231 0.576 -2.196 1.00 54.11 C ATOM 0 H LEU A 19 1.437 4.189 -4.360 1.00 70.24 H new ATOM 0 HA LEU A 19 -0.199 3.217 -2.278 1.00 10.04 H new ATOM 0 HB2 LEU A 19 2.804 3.635 -2.645 1.00 21.52 H new ATOM 0 HB3 LEU A 19 2.145 2.876 -1.209 1.00 21.52 H new ATOM 0 HG LEU A 19 1.565 1.759 -3.966 1.00 13.33 H new ATOM 0 HD11 LEU A 19 3.484 0.197 -3.696 1.00 52.00 H new ATOM 0 HD12 LEU A 19 4.014 1.891 -3.817 1.00 52.00 H new ATOM 0 HD13 LEU A 19 3.983 1.080 -2.234 1.00 52.00 H new ATOM 0 HD21 LEU A 19 1.286 -0.381 -2.714 1.00 54.11 H new ATOM 0 HD22 LEU A 19 1.655 0.473 -1.197 1.00 54.11 H new ATOM 0 HD23 LEU A 19 0.189 0.887 -2.118 1.00 54.11 H new ATOM 310 N GLU A 20 1.235 6.154 -1.662 1.00 73.31 N ATOM 311 CA GLU A 20 1.237 7.335 -0.755 1.00 33.30 C ATOM 312 C GLU A 20 -0.077 8.141 -0.828 1.00 50.02 C ATOM 313 O GLU A 20 -0.451 8.780 0.151 1.00 22.42 O ATOM 314 CB GLU A 20 2.447 8.263 -1.031 1.00 21.34 C ATOM 315 CG GLU A 20 3.796 7.686 -0.571 1.00 51.04 C ATOM 316 CD GLU A 20 4.967 8.666 -0.717 1.00 23.20 C ATOM 317 OE1 GLU A 20 5.018 9.652 0.049 1.00 72.21 O ATOM 318 OE2 GLU A 20 5.857 8.440 -1.556 1.00 0.15 O ATOM 0 H GLU A 20 1.760 6.299 -2.524 1.00 73.31 H new ATOM 0 HA GLU A 20 1.324 6.938 0.256 1.00 33.30 H new ATOM 0 HB2 GLU A 20 2.497 8.469 -2.100 1.00 21.34 H new ATOM 0 HB3 GLU A 20 2.282 9.217 -0.530 1.00 21.34 H new ATOM 0 HG2 GLU A 20 3.715 7.383 0.473 1.00 51.04 H new ATOM 0 HG3 GLU A 20 4.012 6.787 -1.148 1.00 51.04 H new ATOM 325 N ARG A 21 -0.754 8.137 -1.990 1.00 61.24 N ATOM 326 CA ARG A 21 -2.112 8.725 -2.132 1.00 51.54 C ATOM 327 C ARG A 21 -3.107 8.005 -1.190 1.00 11.42 C ATOM 328 O ARG A 21 -4.045 8.610 -0.667 1.00 1.53 O ATOM 329 CB ARG A 21 -2.587 8.639 -3.611 1.00 24.21 C ATOM 330 CG ARG A 21 -1.721 9.452 -4.599 1.00 51.43 C ATOM 331 CD ARG A 21 -2.141 9.271 -6.070 1.00 63.40 C ATOM 332 NE ARG A 21 -3.478 9.821 -6.353 1.00 31.13 N ATOM 333 CZ ARG A 21 -4.139 9.673 -7.488 1.00 65.41 C ATOM 334 NH1 ARG A 21 -3.678 8.942 -8.471 1.00 0.51 N ATOM 335 NH2 ARG A 21 -5.289 10.249 -7.627 1.00 22.34 N ATOM 0 H ARG A 21 -0.387 7.733 -2.852 1.00 61.24 H new ATOM 0 HA ARG A 21 -2.072 9.777 -1.849 1.00 51.54 H new ATOM 0 HB2 ARG A 21 -2.589 7.594 -3.921 1.00 24.21 H new ATOM 0 HB3 ARG A 21 -3.617 8.991 -3.672 1.00 24.21 H new ATOM 0 HG2 ARG A 21 -1.781 10.509 -4.339 1.00 51.43 H new ATOM 0 HG3 ARG A 21 -0.678 9.155 -4.487 1.00 51.43 H new ATOM 0 HD2 ARG A 21 -1.409 9.757 -6.715 1.00 63.40 H new ATOM 0 HD3 ARG A 21 -2.129 8.210 -6.319 1.00 63.40 H new ATOM 0 HE ARG A 21 -3.930 10.359 -5.614 1.00 31.13 H new ATOM 0 HH11 ARG A 21 -2.782 8.465 -8.375 1.00 0.51 H new ATOM 0 HH12 ARG A 21 -4.215 8.850 -9.333 1.00 0.51 H new ATOM 0 HH21 ARG A 21 -5.674 10.809 -6.866 1.00 22.34 H new ATOM 0 HH22 ARG A 21 -5.810 10.144 -8.497 1.00 22.34 H new ATOM 349 N LYS A 22 -2.861 6.701 -0.977 1.00 14.33 N ATOM 350 CA LYS A 22 -3.608 5.868 -0.017 1.00 24.25 C ATOM 351 C LYS A 22 -3.100 6.084 1.440 1.00 32.40 C ATOM 352 O LYS A 22 -3.897 6.252 2.373 1.00 65.44 O ATOM 353 CB LYS A 22 -3.475 4.377 -0.446 1.00 10.54 C ATOM 354 CG LYS A 22 -4.296 3.369 0.392 1.00 0.22 C ATOM 355 CD LYS A 22 -5.818 3.652 0.378 1.00 62.43 C ATOM 356 CE LYS A 22 -6.430 3.630 -1.032 1.00 43.34 C ATOM 357 NZ LYS A 22 -7.909 3.820 -0.996 1.00 4.12 N ATOM 0 H LYS A 22 -2.130 6.190 -1.472 1.00 14.33 H new ATOM 0 HA LYS A 22 -4.659 6.158 -0.027 1.00 24.25 H new ATOM 0 HB2 LYS A 22 -3.779 4.288 -1.489 1.00 10.54 H new ATOM 0 HB3 LYS A 22 -2.424 4.094 -0.395 1.00 10.54 H new ATOM 0 HG2 LYS A 22 -4.118 2.363 0.013 1.00 0.22 H new ATOM 0 HG3 LYS A 22 -3.940 3.389 1.422 1.00 0.22 H new ATOM 0 HD2 LYS A 22 -6.324 2.911 0.997 1.00 62.43 H new ATOM 0 HD3 LYS A 22 -6.003 4.626 0.831 1.00 62.43 H new ATOM 0 HE2 LYS A 22 -5.977 4.415 -1.637 1.00 43.34 H new ATOM 0 HE3 LYS A 22 -6.197 2.681 -1.515 1.00 43.34 H new ATOM 0 HZ1 LYS A 22 -8.285 3.799 -1.965 1.00 4.12 H new ATOM 0 HZ2 LYS A 22 -8.344 3.057 -0.439 1.00 4.12 H new ATOM 0 HZ3 LYS A 22 -8.131 4.737 -0.558 1.00 4.12 H new ATOM 371 N PHE A 23 -1.763 6.116 1.596 1.00 43.33 N ATOM 372 CA PHE A 23 -1.077 6.194 2.915 1.00 74.31 C ATOM 373 C PHE A 23 -1.316 7.551 3.634 1.00 75.32 C ATOM 374 O PHE A 23 -1.337 7.614 4.864 1.00 22.53 O ATOM 375 CB PHE A 23 0.441 5.939 2.723 1.00 11.41 C ATOM 376 CG PHE A 23 1.225 5.646 4.005 1.00 51.31 C ATOM 377 CD1 PHE A 23 0.832 4.614 4.856 1.00 45.21 C ATOM 378 CD2 PHE A 23 2.359 6.376 4.353 1.00 20.21 C ATOM 379 CE1 PHE A 23 1.538 4.319 6.003 1.00 10.44 C ATOM 380 CE2 PHE A 23 3.065 6.077 5.505 1.00 72.22 C ATOM 381 CZ PHE A 23 2.655 5.050 6.327 1.00 40.22 C ATOM 0 H PHE A 23 -1.116 6.089 0.808 1.00 43.33 H new ATOM 0 HA PHE A 23 -1.504 5.424 3.557 1.00 74.31 H new ATOM 0 HB2 PHE A 23 0.568 5.099 2.040 1.00 11.41 H new ATOM 0 HB3 PHE A 23 0.881 6.812 2.240 1.00 11.41 H new ATOM 0 HD1 PHE A 23 -0.045 4.033 4.611 1.00 45.21 H new ATOM 0 HD2 PHE A 23 2.691 7.184 3.717 1.00 20.21 H new ATOM 0 HE1 PHE A 23 1.213 3.514 6.646 1.00 10.44 H new ATOM 0 HE2 PHE A 23 3.943 6.652 5.761 1.00 72.22 H new ATOM 0 HZ PHE A 23 3.211 4.820 7.224 1.00 40.22 H new ATOM 391 N SER A 24 -1.471 8.631 2.853 1.00 41.41 N ATOM 392 CA SER A 24 -1.767 9.984 3.384 1.00 3.54 C ATOM 393 C SER A 24 -3.195 10.083 3.964 1.00 35.22 C ATOM 394 O SER A 24 -3.439 10.828 4.922 1.00 24.01 O ATOM 395 CB SER A 24 -1.570 11.047 2.284 1.00 41.11 C ATOM 396 OG SER A 24 -0.232 11.056 1.803 1.00 13.25 O ATOM 0 H SER A 24 -1.396 8.598 1.836 1.00 41.41 H new ATOM 0 HA SER A 24 -1.067 10.170 4.199 1.00 3.54 H new ATOM 0 HB2 SER A 24 -2.253 10.849 1.458 1.00 41.11 H new ATOM 0 HB3 SER A 24 -1.823 12.031 2.678 1.00 41.11 H new ATOM 0 HG SER A 24 -0.101 10.306 1.186 1.00 13.25 H new ATOM 402 N HIS A 25 -4.136 9.324 3.369 1.00 24.45 N ATOM 403 CA HIS A 25 -5.543 9.267 3.833 1.00 62.21 C ATOM 404 C HIS A 25 -5.698 8.325 5.044 1.00 75.12 C ATOM 405 O HIS A 25 -6.484 8.604 5.958 1.00 3.10 O ATOM 406 CB HIS A 25 -6.484 8.819 2.679 1.00 5.34 C ATOM 407 CG HIS A 25 -6.755 9.881 1.646 1.00 45.43 C ATOM 408 ND1 HIS A 25 -8.023 10.333 1.345 1.00 32.11 N ATOM 409 CD2 HIS A 25 -5.917 10.585 0.848 1.00 34.34 C ATOM 410 CE1 HIS A 25 -7.952 11.260 0.419 1.00 51.43 C ATOM 411 NE2 HIS A 25 -6.687 11.434 0.099 1.00 21.13 N ATOM 0 H HIS A 25 -3.948 8.735 2.558 1.00 24.45 H new ATOM 0 HA HIS A 25 -5.827 10.271 4.148 1.00 62.21 H new ATOM 0 HB2 HIS A 25 -6.045 7.953 2.184 1.00 5.34 H new ATOM 0 HB3 HIS A 25 -7.433 8.495 3.106 1.00 5.34 H new ATOM 0 HD2 HIS A 25 -4.842 10.494 0.810 1.00 34.34 H new ATOM 0 HE1 HIS A 25 -8.790 11.791 -0.008 1.00 51.43 H new ATOM 0 HE2 HIS A 25 -6.337 12.095 -0.595 1.00 21.13 H new ATOM 420 N GLN A 26 -4.948 7.204 5.036 1.00 31.40 N ATOM 421 CA GLN A 26 -5.001 6.191 6.114 1.00 75.23 C ATOM 422 C GLN A 26 -3.695 5.363 6.192 1.00 11.52 C ATOM 423 O GLN A 26 -3.084 5.024 5.174 1.00 32.43 O ATOM 424 CB GLN A 26 -6.227 5.269 5.907 1.00 32.33 C ATOM 425 CG GLN A 26 -6.214 4.443 4.610 1.00 43.41 C ATOM 426 CD GLN A 26 -7.483 3.614 4.425 1.00 41.45 C ATOM 427 OE1 GLN A 26 -7.513 2.432 4.998 1.00 70.43 O flip ATOM 428 NE2 GLN A 26 -8.446 4.047 3.805 1.00 25.14 N flip ATOM 0 H GLN A 26 -4.293 6.975 4.289 1.00 31.40 H new ATOM 0 HA GLN A 26 -5.103 6.714 7.065 1.00 75.23 H new ATOM 0 HB2 GLN A 26 -6.294 4.585 6.753 1.00 32.33 H new ATOM 0 HB3 GLN A 26 -7.128 5.882 5.920 1.00 32.33 H new ATOM 0 HG2 GLN A 26 -6.096 5.113 3.759 1.00 43.41 H new ATOM 0 HG3 GLN A 26 -5.349 3.779 4.616 1.00 43.41 H new ATOM 0 HE21 GLN A 26 -8.399 4.968 3.368 1.00 25.14 H new ATOM 0 HE22 GLN A 26 -9.295 3.487 3.725 1.00 25.14 H new ATOM 437 N LYS A 27 -3.286 5.042 7.423 1.00 22.10 N ATOM 438 CA LYS A 27 -2.045 4.278 7.699 1.00 33.32 C ATOM 439 C LYS A 27 -2.311 2.757 7.777 1.00 31.22 C ATOM 440 O LYS A 27 -1.392 1.946 7.596 1.00 63.13 O ATOM 441 CB LYS A 27 -1.408 4.786 9.022 1.00 50.52 C ATOM 442 CG LYS A 27 -1.094 6.307 9.044 1.00 64.14 C ATOM 443 CD LYS A 27 -0.211 6.752 7.853 1.00 40.04 C ATOM 444 CE LYS A 27 0.168 8.238 7.874 1.00 70.25 C ATOM 445 NZ LYS A 27 0.931 8.629 6.650 1.00 45.43 N ATOM 0 H LYS A 27 -3.801 5.301 8.265 1.00 22.10 H new ATOM 0 HA LYS A 27 -1.354 4.442 6.872 1.00 33.32 H new ATOM 0 HB2 LYS A 27 -2.082 4.555 9.847 1.00 50.52 H new ATOM 0 HB3 LYS A 27 -0.485 4.235 9.201 1.00 50.52 H new ATOM 0 HG2 LYS A 27 -2.029 6.867 9.027 1.00 64.14 H new ATOM 0 HG3 LYS A 27 -0.590 6.556 9.978 1.00 64.14 H new ATOM 0 HD2 LYS A 27 0.701 6.156 7.849 1.00 40.04 H new ATOM 0 HD3 LYS A 27 -0.738 6.536 6.924 1.00 40.04 H new ATOM 0 HE2 LYS A 27 -0.735 8.843 7.949 1.00 70.25 H new ATOM 0 HE3 LYS A 27 0.767 8.449 8.760 1.00 70.25 H new ATOM 0 HZ1 LYS A 27 1.301 9.594 6.765 1.00 45.43 H new ATOM 0 HZ2 LYS A 27 1.722 7.969 6.509 1.00 45.43 H new ATOM 0 HZ3 LYS A 27 0.301 8.596 5.823 1.00 45.43 H new ATOM 459 N TYR A 28 -3.575 2.380 8.058 1.00 72.02 N ATOM 460 CA TYR A 28 -3.976 0.968 8.286 1.00 71.34 C ATOM 461 C TYR A 28 -5.093 0.550 7.288 1.00 63.44 C ATOM 462 O TYR A 28 -6.207 1.089 7.330 1.00 24.40 O ATOM 463 CB TYR A 28 -4.474 0.771 9.752 1.00 62.33 C ATOM 464 CG TYR A 28 -3.690 1.552 10.824 1.00 62.34 C ATOM 465 CD1 TYR A 28 -2.371 1.227 11.150 1.00 71.03 C ATOM 466 CD2 TYR A 28 -4.279 2.622 11.510 1.00 1.25 C ATOM 467 CE1 TYR A 28 -1.678 1.939 12.115 1.00 30.54 C ATOM 468 CE2 TYR A 28 -3.587 3.332 12.471 1.00 33.15 C ATOM 469 CZ TYR A 28 -2.289 2.987 12.769 1.00 34.23 C ATOM 470 OH TYR A 28 -1.598 3.697 13.727 1.00 11.11 O ATOM 0 H TYR A 28 -4.348 3.041 8.134 1.00 72.02 H new ATOM 0 HA TYR A 28 -3.103 0.336 8.122 1.00 71.34 H new ATOM 0 HB2 TYR A 28 -5.522 1.066 9.805 1.00 62.33 H new ATOM 0 HB3 TYR A 28 -4.429 -0.291 9.994 1.00 62.33 H new ATOM 0 HD1 TYR A 28 -1.884 0.408 10.642 1.00 71.03 H new ATOM 0 HD2 TYR A 28 -5.298 2.898 11.282 1.00 1.25 H new ATOM 0 HE1 TYR A 28 -0.659 1.673 12.355 1.00 30.54 H new ATOM 0 HE2 TYR A 28 -4.062 4.154 12.986 1.00 33.15 H new ATOM 0 HH TYR A 28 -2.173 4.403 14.089 1.00 11.11 H new ATOM 480 N LEU A 29 -4.782 -0.401 6.392 1.00 35.12 N ATOM 481 CA LEU A 29 -5.760 -0.976 5.429 1.00 65.04 C ATOM 482 C LEU A 29 -6.437 -2.244 6.006 1.00 62.31 C ATOM 483 O LEU A 29 -5.809 -3.012 6.745 1.00 73.22 O ATOM 484 CB LEU A 29 -5.054 -1.338 4.086 1.00 50.23 C ATOM 485 CG LEU A 29 -4.521 -0.141 3.240 1.00 23.31 C ATOM 486 CD1 LEU A 29 -3.757 -0.631 1.993 1.00 74.41 C ATOM 487 CD2 LEU A 29 -5.666 0.805 2.839 1.00 52.32 C ATOM 0 H LEU A 29 -3.847 -0.799 6.308 1.00 35.12 H new ATOM 0 HA LEU A 29 -6.525 -0.221 5.249 1.00 65.04 H new ATOM 0 HB2 LEU A 29 -4.217 -2.000 4.307 1.00 50.23 H new ATOM 0 HB3 LEU A 29 -5.755 -1.905 3.473 1.00 50.23 H new ATOM 0 HG LEU A 29 -3.822 0.416 3.864 1.00 23.31 H new ATOM 0 HD11 LEU A 29 -3.399 0.228 1.425 1.00 74.41 H new ATOM 0 HD12 LEU A 29 -2.908 -1.241 2.303 1.00 74.41 H new ATOM 0 HD13 LEU A 29 -4.423 -1.226 1.369 1.00 74.41 H new ATOM 0 HD21 LEU A 29 -5.266 1.631 2.250 1.00 52.32 H new ATOM 0 HD22 LEU A 29 -6.399 0.258 2.246 1.00 52.32 H new ATOM 0 HD23 LEU A 29 -6.145 1.198 3.736 1.00 52.32 H new ATOM 499 N SER A 30 -7.718 -2.461 5.648 1.00 21.12 N ATOM 500 CA SER A 30 -8.434 -3.720 5.939 1.00 43.32 C ATOM 501 C SER A 30 -7.979 -4.825 4.960 1.00 5.30 C ATOM 502 O SER A 30 -7.219 -4.554 4.019 1.00 5.15 O ATOM 503 CB SER A 30 -9.963 -3.509 5.809 1.00 71.35 C ATOM 504 OG SER A 30 -10.424 -2.421 6.590 1.00 72.44 O ATOM 0 H SER A 30 -8.284 -1.773 5.151 1.00 21.12 H new ATOM 0 HA SER A 30 -8.202 -4.025 6.959 1.00 43.32 H new ATOM 0 HB2 SER A 30 -10.216 -3.335 4.763 1.00 71.35 H new ATOM 0 HB3 SER A 30 -10.480 -4.418 6.115 1.00 71.35 H new ATOM 0 HG SER A 30 -11.393 -2.324 6.476 1.00 72.44 H new ATOM 510 N ALA A 31 -8.447 -6.066 5.179 1.00 74.22 N ATOM 511 CA ALA A 31 -8.187 -7.187 4.246 1.00 41.44 C ATOM 512 C ALA A 31 -8.687 -6.888 2.793 1.00 61.23 C ATOM 513 O ALA A 31 -7.902 -7.062 1.850 1.00 64.14 O ATOM 514 CB ALA A 31 -8.759 -8.512 4.788 1.00 12.43 C ATOM 0 H ALA A 31 -9.007 -6.323 5.992 1.00 74.22 H new ATOM 0 HA ALA A 31 -7.105 -7.297 4.180 1.00 41.44 H new ATOM 0 HB1 ALA A 31 -8.552 -9.314 4.080 1.00 12.43 H new ATOM 0 HB2 ALA A 31 -8.294 -8.744 5.746 1.00 12.43 H new ATOM 0 HB3 ALA A 31 -9.836 -8.416 4.922 1.00 12.43 H new ATOM 520 N PRO A 32 -9.970 -6.409 2.571 1.00 34.34 N ATOM 521 CA PRO A 32 -10.424 -5.994 1.220 1.00 31.44 C ATOM 522 C PRO A 32 -9.556 -4.864 0.604 1.00 21.10 C ATOM 523 O PRO A 32 -9.094 -5.015 -0.511 1.00 25.21 O ATOM 524 CB PRO A 32 -11.892 -5.534 1.440 1.00 21.40 C ATOM 525 CG PRO A 32 -12.004 -5.282 2.915 1.00 54.30 C ATOM 526 CD PRO A 32 -11.078 -6.278 3.562 1.00 33.10 C ATOM 0 HA PRO A 32 -10.337 -6.810 0.502 1.00 31.44 H new ATOM 0 HB2 PRO A 32 -12.113 -4.633 0.868 1.00 21.40 H new ATOM 0 HB3 PRO A 32 -12.598 -6.299 1.116 1.00 21.40 H new ATOM 0 HG2 PRO A 32 -11.716 -4.260 3.162 1.00 54.30 H new ATOM 0 HG3 PRO A 32 -13.029 -5.417 3.260 1.00 54.30 H new ATOM 0 HD2 PRO A 32 -10.715 -5.923 4.527 1.00 33.10 H new ATOM 0 HD3 PRO A 32 -11.574 -7.232 3.740 1.00 33.10 H new ATOM 534 N GLU A 33 -9.321 -3.760 1.347 1.00 4.41 N ATOM 535 CA GLU A 33 -8.610 -2.551 0.832 1.00 43.30 C ATOM 536 C GLU A 33 -7.125 -2.823 0.464 1.00 0.52 C ATOM 537 O GLU A 33 -6.623 -2.292 -0.534 1.00 34.34 O ATOM 538 CB GLU A 33 -8.706 -1.384 1.861 1.00 35.02 C ATOM 539 CG GLU A 33 -10.056 -0.627 1.881 1.00 11.25 C ATOM 540 CD GLU A 33 -11.281 -1.505 2.199 1.00 11.55 C ATOM 541 OE1 GLU A 33 -11.562 -1.743 3.394 1.00 75.00 O ATOM 542 OE2 GLU A 33 -11.962 -1.964 1.251 1.00 52.11 O ATOM 0 H GLU A 33 -9.615 -3.674 2.320 1.00 4.41 H new ATOM 0 HA GLU A 33 -9.113 -2.267 -0.092 1.00 43.30 H new ATOM 0 HB2 GLU A 33 -8.518 -1.784 2.857 1.00 35.02 H new ATOM 0 HB3 GLU A 33 -7.911 -0.669 1.650 1.00 35.02 H new ATOM 0 HG2 GLU A 33 -9.998 0.173 2.619 1.00 11.25 H new ATOM 0 HG3 GLU A 33 -10.207 -0.155 0.910 1.00 11.25 H new ATOM 549 N ARG A 34 -6.429 -3.636 1.272 1.00 31.34 N ATOM 550 CA ARG A 34 -5.039 -4.067 0.988 1.00 42.31 C ATOM 551 C ARG A 34 -4.979 -4.927 -0.304 1.00 24.54 C ATOM 552 O ARG A 34 -4.062 -4.772 -1.125 1.00 53.44 O ATOM 553 CB ARG A 34 -4.470 -4.820 2.224 1.00 32.32 C ATOM 554 CG ARG A 34 -3.143 -5.574 2.004 1.00 14.15 C ATOM 555 CD ARG A 34 -2.564 -6.163 3.313 1.00 13.34 C ATOM 556 NE ARG A 34 -3.578 -6.810 4.187 1.00 35.41 N ATOM 557 CZ ARG A 34 -4.236 -7.931 3.934 1.00 34.45 C ATOM 558 NH1 ARG A 34 -4.129 -8.544 2.800 1.00 74.55 N ATOM 559 NH2 ARG A 34 -5.018 -8.426 4.835 1.00 5.22 N ATOM 0 H ARG A 34 -6.806 -4.016 2.140 1.00 31.34 H new ATOM 0 HA ARG A 34 -4.415 -3.192 0.807 1.00 42.31 H new ATOM 0 HB2 ARG A 34 -4.326 -4.099 3.029 1.00 32.32 H new ATOM 0 HB3 ARG A 34 -5.219 -5.535 2.566 1.00 32.32 H new ATOM 0 HG2 ARG A 34 -3.303 -6.380 1.288 1.00 14.15 H new ATOM 0 HG3 ARG A 34 -2.413 -4.895 1.562 1.00 14.15 H new ATOM 0 HD2 ARG A 34 -1.797 -6.895 3.061 1.00 13.34 H new ATOM 0 HD3 ARG A 34 -2.073 -5.366 3.872 1.00 13.34 H new ATOM 0 HE ARG A 34 -3.788 -6.344 5.070 1.00 35.41 H new ATOM 0 HH11 ARG A 34 -3.525 -8.165 2.071 1.00 74.55 H new ATOM 0 HH12 ARG A 34 -4.649 -9.406 2.635 1.00 74.55 H new ATOM 0 HH21 ARG A 34 -5.125 -7.954 5.733 1.00 5.22 H new ATOM 0 HH22 ARG A 34 -5.529 -9.289 4.649 1.00 5.22 H new ATOM 573 N ALA A 35 -5.985 -5.804 -0.484 1.00 21.32 N ATOM 574 CA ALA A 35 -6.150 -6.614 -1.713 1.00 71.31 C ATOM 575 C ALA A 35 -6.572 -5.752 -2.937 1.00 54.04 C ATOM 576 O ALA A 35 -6.136 -6.018 -4.063 1.00 21.40 O ATOM 577 CB ALA A 35 -7.164 -7.740 -1.453 1.00 44.11 C ATOM 0 H ALA A 35 -6.707 -5.973 0.216 1.00 21.32 H new ATOM 0 HA ALA A 35 -5.183 -7.049 -1.963 1.00 71.31 H new ATOM 0 HB1 ALA A 35 -7.286 -8.336 -2.357 1.00 44.11 H new ATOM 0 HB2 ALA A 35 -6.802 -8.376 -0.645 1.00 44.11 H new ATOM 0 HB3 ALA A 35 -8.124 -7.307 -1.172 1.00 44.11 H new ATOM 583 N HIS A 36 -7.397 -4.707 -2.695 1.00 45.32 N ATOM 584 CA HIS A 36 -7.865 -3.770 -3.751 1.00 42.32 C ATOM 585 C HIS A 36 -6.684 -2.942 -4.298 1.00 73.23 C ATOM 586 O HIS A 36 -6.603 -2.669 -5.492 1.00 53.31 O ATOM 587 CB HIS A 36 -8.963 -2.805 -3.209 1.00 13.12 C ATOM 588 CG HIS A 36 -10.272 -3.460 -2.822 1.00 34.44 C ATOM 589 ND1 HIS A 36 -11.208 -2.860 -1.996 1.00 21.41 N ATOM 590 CD2 HIS A 36 -10.810 -4.656 -3.162 1.00 31.41 C ATOM 591 CE1 HIS A 36 -12.247 -3.656 -1.852 1.00 41.15 C ATOM 592 NE2 HIS A 36 -12.032 -4.749 -2.548 1.00 64.11 N ATOM 0 H HIS A 36 -7.758 -4.487 -1.767 1.00 45.32 H new ATOM 0 HA HIS A 36 -8.294 -4.370 -4.553 1.00 42.32 H new ATOM 0 HB2 HIS A 36 -8.566 -2.283 -2.338 1.00 13.12 H new ATOM 0 HB3 HIS A 36 -9.165 -2.049 -3.968 1.00 13.12 H new ATOM 0 HD2 HIS A 36 -10.358 -5.401 -3.801 1.00 31.41 H new ATOM 0 HE1 HIS A 36 -13.127 -3.446 -1.262 1.00 41.15 H new ATOM 0 HE2 HIS A 36 -12.672 -5.540 -2.620 1.00 64.11 H new ATOM 601 N LEU A 37 -5.780 -2.556 -3.391 1.00 43.31 N ATOM 602 CA LEU A 37 -4.577 -1.783 -3.730 1.00 45.31 C ATOM 603 C LEU A 37 -3.531 -2.682 -4.437 1.00 30.15 C ATOM 604 O LEU A 37 -2.863 -2.248 -5.386 1.00 22.43 O ATOM 605 CB LEU A 37 -3.995 -1.154 -2.438 1.00 5.51 C ATOM 606 CG LEU A 37 -2.926 -0.041 -2.644 1.00 50.32 C ATOM 607 CD1 LEU A 37 -3.510 1.166 -3.407 1.00 62.24 C ATOM 608 CD2 LEU A 37 -2.328 0.402 -1.305 1.00 64.14 C ATOM 0 H LEU A 37 -5.861 -2.771 -2.397 1.00 43.31 H new ATOM 0 HA LEU A 37 -4.841 -0.984 -4.423 1.00 45.31 H new ATOM 0 HB2 LEU A 37 -4.818 -0.737 -1.858 1.00 5.51 H new ATOM 0 HB3 LEU A 37 -3.552 -1.949 -1.838 1.00 5.51 H new ATOM 0 HG LEU A 37 -2.126 -0.464 -3.251 1.00 50.32 H new ATOM 0 HD11 LEU A 37 -2.738 1.925 -3.534 1.00 62.24 H new ATOM 0 HD12 LEU A 37 -3.864 0.841 -4.385 1.00 62.24 H new ATOM 0 HD13 LEU A 37 -4.342 1.586 -2.841 1.00 62.24 H new ATOM 0 HD21 LEU A 37 -1.584 1.180 -1.478 1.00 64.14 H new ATOM 0 HD22 LEU A 37 -3.119 0.792 -0.665 1.00 64.14 H new ATOM 0 HD23 LEU A 37 -1.855 -0.451 -0.818 1.00 64.14 H new ATOM 620 N ALA A 38 -3.428 -3.940 -3.959 1.00 52.45 N ATOM 621 CA ALA A 38 -2.519 -4.961 -4.525 1.00 22.11 C ATOM 622 C ALA A 38 -2.804 -5.236 -6.022 1.00 2.42 C ATOM 623 O ALA A 38 -1.909 -5.109 -6.857 1.00 11.15 O ATOM 624 CB ALA A 38 -2.619 -6.266 -3.712 1.00 31.52 C ATOM 0 H ALA A 38 -3.975 -4.278 -3.167 1.00 52.45 H new ATOM 0 HA ALA A 38 -1.505 -4.568 -4.459 1.00 22.11 H new ATOM 0 HB1 ALA A 38 -1.946 -7.011 -4.136 1.00 31.52 H new ATOM 0 HB2 ALA A 38 -2.339 -6.072 -2.677 1.00 31.52 H new ATOM 0 HB3 ALA A 38 -3.643 -6.639 -3.747 1.00 31.52 H new ATOM 630 N LYS A 39 -4.064 -5.596 -6.346 1.00 71.11 N ATOM 631 CA LYS A 39 -4.470 -5.951 -7.734 1.00 13.42 C ATOM 632 C LYS A 39 -4.281 -4.784 -8.739 1.00 34.22 C ATOM 633 O LYS A 39 -3.782 -4.994 -9.849 1.00 74.21 O ATOM 634 CB LYS A 39 -5.936 -6.472 -7.751 1.00 63.15 C ATOM 635 CG LYS A 39 -6.989 -5.480 -7.208 1.00 73.03 C ATOM 636 CD LYS A 39 -8.423 -6.055 -7.193 1.00 42.31 C ATOM 637 CE LYS A 39 -9.005 -6.279 -8.598 1.00 24.23 C ATOM 638 NZ LYS A 39 -10.346 -6.931 -8.543 1.00 74.23 N ATOM 0 H LYS A 39 -4.824 -5.650 -5.667 1.00 71.11 H new ATOM 0 HA LYS A 39 -3.804 -6.748 -8.066 1.00 13.42 H new ATOM 0 HB2 LYS A 39 -6.200 -6.734 -8.775 1.00 63.15 H new ATOM 0 HB3 LYS A 39 -5.986 -7.389 -7.164 1.00 63.15 H new ATOM 0 HG2 LYS A 39 -6.713 -5.186 -6.195 1.00 73.03 H new ATOM 0 HG3 LYS A 39 -6.974 -4.576 -7.817 1.00 73.03 H new ATOM 0 HD2 LYS A 39 -8.421 -7.002 -6.653 1.00 42.31 H new ATOM 0 HD3 LYS A 39 -9.073 -5.375 -6.642 1.00 42.31 H new ATOM 0 HE2 LYS A 39 -9.086 -5.323 -9.115 1.00 24.23 H new ATOM 0 HE3 LYS A 39 -8.323 -6.899 -9.180 1.00 24.23 H new ATOM 0 HZ1 LYS A 39 -10.706 -7.066 -9.509 1.00 74.23 H new ATOM 0 HZ2 LYS A 39 -10.264 -7.855 -8.072 1.00 74.23 H new ATOM 0 HZ3 LYS A 39 -11.004 -6.328 -8.009 1.00 74.23 H new ATOM 652 N ASN A 40 -4.664 -3.565 -8.323 1.00 30.43 N ATOM 653 CA ASN A 40 -4.560 -2.343 -9.158 1.00 54.02 C ATOM 654 C ASN A 40 -3.090 -1.998 -9.511 1.00 71.33 C ATOM 655 O ASN A 40 -2.790 -1.568 -10.631 1.00 43.13 O ATOM 656 CB ASN A 40 -5.235 -1.152 -8.432 1.00 75.43 C ATOM 657 CG ASN A 40 -6.761 -1.273 -8.309 1.00 51.54 C ATOM 658 OD1 ASN A 40 -7.332 -2.358 -8.363 1.00 51.41 O ATOM 659 ND2 ASN A 40 -7.433 -0.154 -8.125 1.00 51.42 N ATOM 0 H ASN A 40 -5.056 -3.393 -7.397 1.00 30.43 H new ATOM 0 HA ASN A 40 -5.077 -2.539 -10.097 1.00 54.02 H new ATOM 0 HB2 ASN A 40 -4.807 -1.060 -7.434 1.00 75.43 H new ATOM 0 HB3 ASN A 40 -4.997 -0.233 -8.967 1.00 75.43 H new ATOM 0 HD21 ASN A 40 -8.448 -0.179 -8.024 1.00 51.42 H new ATOM 0 HD22 ASN A 40 -6.938 0.737 -8.083 1.00 51.42 H new ATOM 666 N LEU A 41 -2.186 -2.195 -8.539 1.00 61.02 N ATOM 667 CA LEU A 41 -0.742 -1.891 -8.693 1.00 52.21 C ATOM 668 C LEU A 41 0.095 -3.137 -9.076 1.00 43.35 C ATOM 669 O LEU A 41 1.325 -3.065 -9.117 1.00 55.35 O ATOM 670 CB LEU A 41 -0.231 -1.244 -7.375 1.00 13.44 C ATOM 671 CG LEU A 41 -0.828 0.166 -7.060 1.00 14.35 C ATOM 672 CD1 LEU A 41 -0.343 0.705 -5.699 1.00 74.22 C ATOM 673 CD2 LEU A 41 -0.513 1.154 -8.203 1.00 35.30 C ATOM 0 H LEU A 41 -2.428 -2.569 -7.622 1.00 61.02 H new ATOM 0 HA LEU A 41 -0.619 -1.193 -9.522 1.00 52.21 H new ATOM 0 HB2 LEU A 41 -0.461 -1.913 -6.546 1.00 13.44 H new ATOM 0 HB3 LEU A 41 0.855 -1.160 -7.426 1.00 13.44 H new ATOM 0 HG LEU A 41 -1.911 0.061 -6.988 1.00 14.35 H new ATOM 0 HD11 LEU A 41 -0.781 1.687 -5.519 1.00 74.22 H new ATOM 0 HD12 LEU A 41 -0.648 0.021 -4.907 1.00 74.22 H new ATOM 0 HD13 LEU A 41 0.744 0.789 -5.707 1.00 74.22 H new ATOM 0 HD21 LEU A 41 -0.936 2.130 -7.967 1.00 35.30 H new ATOM 0 HD22 LEU A 41 0.567 1.245 -8.318 1.00 35.30 H new ATOM 0 HD23 LEU A 41 -0.947 0.786 -9.132 1.00 35.30 H new ATOM 685 N LYS A 42 -0.584 -4.263 -9.383 1.00 41.14 N ATOM 686 CA LYS A 42 0.062 -5.558 -9.740 1.00 13.14 C ATOM 687 C LYS A 42 1.041 -6.085 -8.646 1.00 41.44 C ATOM 688 O LYS A 42 1.935 -6.888 -8.926 1.00 50.41 O ATOM 689 CB LYS A 42 0.752 -5.467 -11.133 1.00 70.45 C ATOM 690 CG LYS A 42 -0.220 -5.253 -12.315 1.00 32.41 C ATOM 691 CD LYS A 42 -1.251 -6.403 -12.459 1.00 31.44 C ATOM 692 CE LYS A 42 -2.084 -6.303 -13.750 1.00 32.55 C ATOM 693 NZ LYS A 42 -1.249 -6.451 -14.974 1.00 30.13 N ATOM 0 H LYS A 42 -1.603 -4.306 -9.392 1.00 41.14 H new ATOM 0 HA LYS A 42 -0.737 -6.297 -9.798 1.00 13.14 H new ATOM 0 HB2 LYS A 42 1.470 -4.647 -11.116 1.00 70.45 H new ATOM 0 HB3 LYS A 42 1.318 -6.383 -11.305 1.00 70.45 H new ATOM 0 HG2 LYS A 42 -0.750 -4.311 -12.178 1.00 32.41 H new ATOM 0 HG3 LYS A 42 0.352 -5.166 -13.239 1.00 32.41 H new ATOM 0 HD2 LYS A 42 -0.726 -7.358 -12.444 1.00 31.44 H new ATOM 0 HD3 LYS A 42 -1.921 -6.394 -11.599 1.00 31.44 H new ATOM 0 HE2 LYS A 42 -2.855 -7.074 -13.743 1.00 32.55 H new ATOM 0 HE3 LYS A 42 -2.596 -5.341 -13.776 1.00 32.55 H new ATOM 0 HZ1 LYS A 42 -1.866 -6.581 -15.801 1.00 30.13 H new ATOM 0 HZ2 LYS A 42 -0.670 -5.597 -15.104 1.00 30.13 H new ATOM 0 HZ3 LYS A 42 -0.628 -7.279 -14.872 1.00 30.13 H new ATOM 707 N LEU A 43 0.810 -5.650 -7.400 1.00 50.41 N ATOM 708 CA LEU A 43 1.531 -6.138 -6.206 1.00 21.14 C ATOM 709 C LEU A 43 0.827 -7.383 -5.620 1.00 53.34 C ATOM 710 O LEU A 43 -0.204 -7.843 -6.134 1.00 72.42 O ATOM 711 CB LEU A 43 1.605 -5.017 -5.122 1.00 70.15 C ATOM 712 CG LEU A 43 2.491 -3.782 -5.466 1.00 22.33 C ATOM 713 CD1 LEU A 43 2.426 -2.712 -4.350 1.00 62.00 C ATOM 714 CD2 LEU A 43 3.950 -4.207 -5.747 1.00 3.01 C ATOM 0 H LEU A 43 0.109 -4.941 -7.185 1.00 50.41 H new ATOM 0 HA LEU A 43 2.542 -6.412 -6.506 1.00 21.14 H new ATOM 0 HB2 LEU A 43 0.592 -4.667 -4.922 1.00 70.15 H new ATOM 0 HB3 LEU A 43 1.978 -5.459 -4.198 1.00 70.15 H new ATOM 0 HG LEU A 43 2.092 -3.332 -6.375 1.00 22.33 H new ATOM 0 HD11 LEU A 43 3.055 -1.864 -4.622 1.00 62.00 H new ATOM 0 HD12 LEU A 43 1.396 -2.376 -4.228 1.00 62.00 H new ATOM 0 HD13 LEU A 43 2.781 -3.141 -3.413 1.00 62.00 H new ATOM 0 HD21 LEU A 43 4.546 -3.326 -5.984 1.00 3.01 H new ATOM 0 HD22 LEU A 43 4.362 -4.698 -4.865 1.00 3.01 H new ATOM 0 HD23 LEU A 43 3.972 -4.898 -6.590 1.00 3.01 H new ATOM 726 N THR A 44 1.398 -7.925 -4.535 1.00 0.43 N ATOM 727 CA THR A 44 0.731 -8.949 -3.698 1.00 71.33 C ATOM 728 C THR A 44 0.295 -8.302 -2.371 1.00 61.41 C ATOM 729 O THR A 44 0.804 -7.236 -2.002 1.00 42.42 O ATOM 730 CB THR A 44 1.666 -10.165 -3.389 1.00 21.21 C ATOM 731 OG1 THR A 44 2.710 -9.770 -2.484 1.00 1.21 O ATOM 732 CG2 THR A 44 2.293 -10.741 -4.671 1.00 21.41 C ATOM 0 H THR A 44 2.331 -7.672 -4.209 1.00 0.43 H new ATOM 0 HA THR A 44 -0.128 -9.325 -4.254 1.00 71.33 H new ATOM 0 HB THR A 44 1.052 -10.940 -2.931 1.00 21.21 H new ATOM 0 HG1 THR A 44 3.288 -10.539 -2.296 1.00 1.21 H new ATOM 0 HG21 THR A 44 2.935 -11.584 -4.415 1.00 21.41 H new ATOM 0 HG22 THR A 44 1.503 -11.078 -5.343 1.00 21.41 H new ATOM 0 HG23 THR A 44 2.885 -9.970 -5.165 1.00 21.41 H new ATOM 740 N GLU A 45 -0.639 -8.948 -1.655 1.00 20.34 N ATOM 741 CA GLU A 45 -1.091 -8.484 -0.319 1.00 44.20 C ATOM 742 C GLU A 45 0.078 -8.429 0.696 1.00 21.23 C ATOM 743 O GLU A 45 0.124 -7.541 1.558 1.00 10.32 O ATOM 744 CB GLU A 45 -2.219 -9.404 0.200 1.00 23.11 C ATOM 745 CG GLU A 45 -3.520 -9.354 -0.635 1.00 71.30 C ATOM 746 CD GLU A 45 -4.565 -10.405 -0.206 1.00 23.33 C ATOM 747 OE1 GLU A 45 -4.736 -10.627 1.015 1.00 70.23 O ATOM 748 OE2 GLU A 45 -5.218 -11.013 -1.077 1.00 41.51 O ATOM 0 H GLU A 45 -1.102 -9.798 -1.975 1.00 20.34 H new ATOM 0 HA GLU A 45 -1.474 -7.469 -0.425 1.00 44.20 H new ATOM 0 HB2 GLU A 45 -1.854 -10.431 0.220 1.00 23.11 H new ATOM 0 HB3 GLU A 45 -2.451 -9.129 1.229 1.00 23.11 H new ATOM 0 HG2 GLU A 45 -3.959 -8.360 -0.550 1.00 71.30 H new ATOM 0 HG3 GLU A 45 -3.274 -9.505 -1.686 1.00 71.30 H new ATOM 755 N THR A 46 1.029 -9.377 0.562 1.00 3.54 N ATOM 756 CA THR A 46 2.254 -9.412 1.388 1.00 2.32 C ATOM 757 C THR A 46 3.125 -8.162 1.131 1.00 55.44 C ATOM 758 O THR A 46 3.562 -7.519 2.081 1.00 3.34 O ATOM 759 CB THR A 46 3.093 -10.723 1.143 1.00 15.42 C ATOM 760 OG1 THR A 46 2.320 -11.873 1.525 1.00 74.14 O ATOM 761 CG2 THR A 46 4.420 -10.740 1.929 1.00 4.31 C ATOM 0 H THR A 46 0.970 -10.135 -0.118 1.00 3.54 H new ATOM 0 HA THR A 46 1.937 -9.413 2.431 1.00 2.32 H new ATOM 0 HB THR A 46 3.333 -10.747 0.080 1.00 15.42 H new ATOM 0 HG1 THR A 46 2.845 -12.686 1.370 1.00 74.14 H new ATOM 0 HG21 THR A 46 4.954 -11.667 1.721 1.00 4.31 H new ATOM 0 HG22 THR A 46 5.033 -9.891 1.626 1.00 4.31 H new ATOM 0 HG23 THR A 46 4.211 -10.674 2.997 1.00 4.31 H new ATOM 769 N GLN A 47 3.322 -7.812 -0.161 1.00 14.03 N ATOM 770 CA GLN A 47 4.141 -6.641 -0.570 1.00 15.02 C ATOM 771 C GLN A 47 3.532 -5.298 -0.109 1.00 21.30 C ATOM 772 O GLN A 47 4.263 -4.428 0.367 1.00 72.42 O ATOM 773 CB GLN A 47 4.384 -6.629 -2.103 1.00 71.23 C ATOM 774 CG GLN A 47 5.278 -7.779 -2.603 1.00 52.44 C ATOM 775 CD GLN A 47 5.736 -7.651 -4.063 1.00 52.34 C ATOM 776 OE1 GLN A 47 6.022 -6.441 -4.524 1.00 74.21 O flip ATOM 777 NE2 GLN A 47 5.889 -8.648 -4.760 1.00 55.12 N flip ATOM 0 H GLN A 47 2.923 -8.327 -0.946 1.00 14.03 H new ATOM 0 HA GLN A 47 5.101 -6.750 -0.066 1.00 15.02 H new ATOM 0 HB2 GLN A 47 3.422 -6.681 -2.614 1.00 71.23 H new ATOM 0 HB3 GLN A 47 4.841 -5.679 -2.381 1.00 71.23 H new ATOM 0 HG2 GLN A 47 6.159 -7.839 -1.964 1.00 52.44 H new ATOM 0 HG3 GLN A 47 4.736 -8.718 -2.488 1.00 52.44 H new ATOM 0 HE21 GLN A 47 5.663 -9.570 -4.387 1.00 55.12 H new ATOM 0 HE22 GLN A 47 6.242 -8.555 -5.712 1.00 55.12 H new ATOM 786 N VAL A 48 2.206 -5.139 -0.254 1.00 32.13 N ATOM 787 CA VAL A 48 1.482 -3.951 0.263 1.00 10.41 C ATOM 788 C VAL A 48 1.696 -3.822 1.799 1.00 42.33 C ATOM 789 O VAL A 48 2.003 -2.736 2.300 1.00 31.25 O ATOM 790 CB VAL A 48 -0.055 -4.016 -0.092 1.00 20.24 C ATOM 791 CG1 VAL A 48 -0.846 -2.833 0.511 1.00 14.35 C ATOM 792 CG2 VAL A 48 -0.260 -4.081 -1.624 1.00 41.13 C ATOM 0 H VAL A 48 1.607 -5.817 -0.725 1.00 32.13 H new ATOM 0 HA VAL A 48 1.889 -3.063 -0.221 1.00 10.41 H new ATOM 0 HB VAL A 48 -0.448 -4.929 0.356 1.00 20.24 H new ATOM 0 HG11 VAL A 48 -1.898 -2.922 0.239 1.00 14.35 H new ATOM 0 HG12 VAL A 48 -0.749 -2.846 1.597 1.00 14.35 H new ATOM 0 HG13 VAL A 48 -0.449 -1.895 0.123 1.00 14.35 H new ATOM 0 HG21 VAL A 48 -1.326 -4.125 -1.847 1.00 41.13 H new ATOM 0 HG22 VAL A 48 0.171 -3.193 -2.087 1.00 41.13 H new ATOM 0 HG23 VAL A 48 0.230 -4.971 -2.019 1.00 41.13 H new ATOM 802 N LYS A 49 1.604 -4.961 2.517 1.00 5.33 N ATOM 803 CA LYS A 49 1.878 -5.019 3.973 1.00 51.52 C ATOM 804 C LYS A 49 3.344 -4.612 4.307 1.00 70.41 C ATOM 805 O LYS A 49 3.577 -3.906 5.290 1.00 21.43 O ATOM 806 CB LYS A 49 1.587 -6.440 4.526 1.00 41.32 C ATOM 807 CG LYS A 49 1.749 -6.573 6.061 1.00 3.44 C ATOM 808 CD LYS A 49 1.694 -8.033 6.584 1.00 13.42 C ATOM 809 CE LYS A 49 2.996 -8.827 6.341 1.00 0.43 C ATOM 810 NZ LYS A 49 3.277 -9.075 4.898 1.00 61.33 N ATOM 0 H LYS A 49 1.341 -5.859 2.111 1.00 5.33 H new ATOM 0 HA LYS A 49 1.214 -4.301 4.453 1.00 51.52 H new ATOM 0 HB2 LYS A 49 0.570 -6.721 4.254 1.00 41.32 H new ATOM 0 HB3 LYS A 49 2.255 -7.150 4.039 1.00 41.32 H new ATOM 0 HG2 LYS A 49 2.701 -6.130 6.354 1.00 3.44 H new ATOM 0 HG3 LYS A 49 0.964 -5.995 6.549 1.00 3.44 H new ATOM 0 HD2 LYS A 49 1.481 -8.019 7.653 1.00 13.42 H new ATOM 0 HD3 LYS A 49 0.866 -8.552 6.101 1.00 13.42 H new ATOM 0 HE2 LYS A 49 3.832 -8.282 6.778 1.00 0.43 H new ATOM 0 HE3 LYS A 49 2.932 -9.783 6.861 1.00 0.43 H new ATOM 0 HZ1 LYS A 49 3.801 -9.967 4.795 1.00 61.33 H new ATOM 0 HZ2 LYS A 49 2.380 -9.138 4.375 1.00 61.33 H new ATOM 0 HZ3 LYS A 49 3.846 -8.293 4.516 1.00 61.33 H new ATOM 824 N ILE A 50 4.313 -5.063 3.472 1.00 13.21 N ATOM 825 CA ILE A 50 5.756 -4.744 3.642 1.00 73.12 C ATOM 826 C ILE A 50 5.991 -3.217 3.549 1.00 22.23 C ATOM 827 O ILE A 50 6.469 -2.605 4.512 1.00 73.14 O ATOM 828 CB ILE A 50 6.656 -5.488 2.573 1.00 23.11 C ATOM 829 CG1 ILE A 50 6.575 -7.041 2.747 1.00 22.32 C ATOM 830 CG2 ILE A 50 8.131 -5.006 2.637 1.00 12.41 C ATOM 831 CD1 ILE A 50 7.229 -7.843 1.628 1.00 15.42 C ATOM 0 H ILE A 50 4.119 -5.656 2.665 1.00 13.21 H new ATOM 0 HA ILE A 50 6.047 -5.096 4.632 1.00 73.12 H new ATOM 0 HB ILE A 50 6.264 -5.235 1.588 1.00 23.11 H new ATOM 0 HG12 ILE A 50 7.045 -7.312 3.692 1.00 22.32 H new ATOM 0 HG13 ILE A 50 5.527 -7.331 2.818 1.00 22.32 H new ATOM 0 HG21 ILE A 50 8.720 -5.538 1.890 1.00 12.41 H new ATOM 0 HG22 ILE A 50 8.173 -3.935 2.438 1.00 12.41 H new ATOM 0 HG23 ILE A 50 8.537 -5.207 3.629 1.00 12.41 H new ATOM 0 HD11 ILE A 50 7.124 -8.908 1.834 1.00 15.42 H new ATOM 0 HD12 ILE A 50 6.745 -7.607 0.680 1.00 15.42 H new ATOM 0 HD13 ILE A 50 8.287 -7.588 1.568 1.00 15.42 H new ATOM 843 N TRP A 51 5.618 -2.629 2.381 1.00 21.22 N ATOM 844 CA TRP A 51 5.768 -1.179 2.108 1.00 31.45 C ATOM 845 C TRP A 51 5.146 -0.359 3.255 1.00 31.02 C ATOM 846 O TRP A 51 5.863 0.362 3.933 1.00 61.25 O ATOM 847 CB TRP A 51 5.129 -0.805 0.736 1.00 61.52 C ATOM 848 CG TRP A 51 5.366 0.637 0.275 1.00 14.43 C ATOM 849 CD1 TRP A 51 6.411 1.114 -0.481 1.00 33.32 C ATOM 850 CD2 TRP A 51 4.544 1.785 0.552 1.00 31.14 C ATOM 851 NE1 TRP A 51 6.265 2.459 -0.703 1.00 74.13 N ATOM 852 CE2 TRP A 51 5.137 2.895 -0.076 1.00 22.40 C ATOM 853 CE3 TRP A 51 3.367 1.981 1.269 1.00 21.14 C ATOM 854 CZ2 TRP A 51 4.587 4.167 -0.007 1.00 22.32 C ATOM 855 CZ3 TRP A 51 2.822 3.244 1.345 1.00 14.11 C ATOM 856 CH2 TRP A 51 3.432 4.327 0.709 1.00 25.14 C ATOM 0 H TRP A 51 5.206 -3.148 1.606 1.00 21.22 H new ATOM 0 HA TRP A 51 6.830 -0.940 2.052 1.00 31.45 H new ATOM 0 HB2 TRP A 51 5.520 -1.481 -0.025 1.00 61.52 H new ATOM 0 HB3 TRP A 51 4.054 -0.978 0.795 1.00 61.52 H new ATOM 0 HD1 TRP A 51 7.231 0.514 -0.848 1.00 33.32 H new ATOM 0 HE1 TRP A 51 6.900 3.040 -1.250 1.00 74.13 H new ATOM 0 HE3 TRP A 51 2.885 1.150 1.762 1.00 21.14 H new ATOM 0 HZ2 TRP A 51 5.056 5.004 -0.503 1.00 22.32 H new ATOM 0 HZ3 TRP A 51 1.911 3.398 1.904 1.00 14.11 H new ATOM 0 HH2 TRP A 51 2.985 5.307 0.783 1.00 25.14 H new ATOM 867 N PHE A 52 3.832 -0.560 3.513 1.00 45.34 N ATOM 868 CA PHE A 52 3.095 0.158 4.587 1.00 55.13 C ATOM 869 C PHE A 52 3.755 0.005 5.990 1.00 22.13 C ATOM 870 O PHE A 52 3.806 0.975 6.737 1.00 23.33 O ATOM 871 CB PHE A 52 1.598 -0.276 4.618 1.00 24.43 C ATOM 872 CG PHE A 52 0.721 0.437 3.572 1.00 73.21 C ATOM 873 CD1 PHE A 52 0.721 0.046 2.236 1.00 12.32 C ATOM 874 CD2 PHE A 52 -0.088 1.518 3.927 1.00 13.43 C ATOM 875 CE1 PHE A 52 -0.047 0.707 1.300 1.00 43.10 C ATOM 876 CE2 PHE A 52 -0.865 2.175 2.985 1.00 24.40 C ATOM 877 CZ PHE A 52 -0.841 1.772 1.673 1.00 40.41 C ATOM 0 H PHE A 52 3.255 -1.218 2.989 1.00 45.34 H new ATOM 0 HA PHE A 52 3.146 1.219 4.342 1.00 55.13 H new ATOM 0 HB2 PHE A 52 1.538 -1.352 4.455 1.00 24.43 H new ATOM 0 HB3 PHE A 52 1.194 -0.081 5.611 1.00 24.43 H new ATOM 0 HD1 PHE A 52 1.333 -0.789 1.927 1.00 12.32 H new ATOM 0 HD2 PHE A 52 -0.109 1.849 4.955 1.00 13.43 H new ATOM 0 HE1 PHE A 52 -0.027 0.389 0.268 1.00 43.10 H new ATOM 0 HE2 PHE A 52 -1.489 3.004 3.284 1.00 24.40 H new ATOM 0 HZ PHE A 52 -1.441 2.286 0.936 1.00 40.41 H new ATOM 887 N GLN A 53 4.287 -1.194 6.316 1.00 11.33 N ATOM 888 CA GLN A 53 4.943 -1.460 7.632 1.00 24.14 C ATOM 889 C GLN A 53 6.212 -0.588 7.827 1.00 2.53 C ATOM 890 O GLN A 53 6.352 0.100 8.851 1.00 25.32 O ATOM 891 CB GLN A 53 5.306 -2.966 7.770 1.00 62.43 C ATOM 892 CG GLN A 53 5.912 -3.373 9.136 1.00 2.01 C ATOM 893 CD GLN A 53 6.255 -4.871 9.256 1.00 43.23 C ATOM 894 OE1 GLN A 53 7.197 -5.249 9.947 1.00 72.12 O ATOM 895 NE2 GLN A 53 5.480 -5.741 8.616 1.00 73.25 N ATOM 0 H GLN A 53 4.279 -1.999 5.690 1.00 11.33 H new ATOM 0 HA GLN A 53 4.228 -1.193 8.410 1.00 24.14 H new ATOM 0 HB2 GLN A 53 4.407 -3.558 7.598 1.00 62.43 H new ATOM 0 HB3 GLN A 53 6.014 -3.227 6.984 1.00 62.43 H new ATOM 0 HG2 GLN A 53 6.817 -2.790 9.307 1.00 2.01 H new ATOM 0 HG3 GLN A 53 5.209 -3.109 9.926 1.00 2.01 H new ATOM 0 HE21 GLN A 53 4.702 -5.408 8.047 1.00 73.25 H new ATOM 0 HE22 GLN A 53 5.663 -6.741 8.694 1.00 73.25 H new ATOM 904 N ASN A 54 7.126 -0.623 6.834 1.00 42.21 N ATOM 905 CA ASN A 54 8.368 0.192 6.859 1.00 52.12 C ATOM 906 C ASN A 54 8.050 1.705 6.813 1.00 1.23 C ATOM 907 O ASN A 54 8.651 2.495 7.536 1.00 22.42 O ATOM 908 CB ASN A 54 9.312 -0.188 5.695 1.00 1.01 C ATOM 909 CG ASN A 54 9.752 -1.653 5.730 1.00 0.33 C ATOM 910 OD1 ASN A 54 10.653 -2.029 6.470 1.00 55.02 O ATOM 911 ND2 ASN A 54 9.161 -2.484 4.902 1.00 22.15 N ATOM 0 H ASN A 54 7.030 -1.206 6.003 1.00 42.21 H new ATOM 0 HA ASN A 54 8.875 -0.024 7.799 1.00 52.12 H new ATOM 0 HB2 ASN A 54 8.810 0.011 4.748 1.00 1.01 H new ATOM 0 HB3 ASN A 54 10.195 0.451 5.728 1.00 1.01 H new ATOM 0 HD21 ASN A 54 9.450 -3.461 4.867 1.00 22.15 H new ATOM 0 HD22 ASN A 54 8.413 -2.152 4.294 1.00 22.15 H new ATOM 918 N ARG A 55 7.079 2.079 5.969 1.00 23.03 N ATOM 919 CA ARG A 55 6.633 3.482 5.818 1.00 12.34 C ATOM 920 C ARG A 55 6.025 4.035 7.120 1.00 64.44 C ATOM 921 O ARG A 55 6.187 5.212 7.411 1.00 1.41 O ATOM 922 CB ARG A 55 5.616 3.608 4.671 1.00 54.14 C ATOM 923 CG ARG A 55 6.182 3.311 3.274 1.00 74.34 C ATOM 924 CD ARG A 55 7.203 4.339 2.772 1.00 21.40 C ATOM 925 NE ARG A 55 6.698 5.722 2.902 1.00 14.43 N ATOM 926 CZ ARG A 55 6.533 6.600 1.933 1.00 42.13 C ATOM 927 NH1 ARG A 55 6.820 6.314 0.694 1.00 42.24 N ATOM 928 NH2 ARG A 55 6.091 7.782 2.221 1.00 72.23 N ATOM 0 H ARG A 55 6.578 1.423 5.370 1.00 23.03 H new ATOM 0 HA ARG A 55 7.516 4.075 5.582 1.00 12.34 H new ATOM 0 HB2 ARG A 55 4.786 2.928 4.864 1.00 54.14 H new ATOM 0 HB3 ARG A 55 5.208 4.619 4.675 1.00 54.14 H new ATOM 0 HG2 ARG A 55 6.652 2.327 3.287 1.00 74.34 H new ATOM 0 HG3 ARG A 55 5.356 3.261 2.564 1.00 74.34 H new ATOM 0 HD2 ARG A 55 8.130 4.236 3.336 1.00 21.40 H new ATOM 0 HD3 ARG A 55 7.441 4.135 1.728 1.00 21.40 H new ATOM 0 HE ARG A 55 6.451 6.030 3.842 1.00 14.43 H new ATOM 0 HH11 ARG A 55 7.182 5.391 0.454 1.00 42.24 H new ATOM 0 HH12 ARG A 55 6.682 7.013 -0.036 1.00 42.24 H new ATOM 0 HH21 ARG A 55 5.875 8.024 3.188 1.00 72.23 H new ATOM 0 HH22 ARG A 55 5.959 8.471 1.481 1.00 72.23 H new ATOM 942 N ARG A 56 5.338 3.170 7.897 1.00 33.54 N ATOM 943 CA ARG A 56 4.799 3.539 9.224 1.00 31.13 C ATOM 944 C ARG A 56 5.956 3.829 10.206 1.00 54.22 C ATOM 945 O ARG A 56 5.890 4.775 10.993 1.00 11.25 O ATOM 946 CB ARG A 56 3.855 2.424 9.765 1.00 64.03 C ATOM 947 CG ARG A 56 2.438 2.428 9.128 1.00 65.34 C ATOM 948 CD ARG A 56 1.609 1.190 9.514 1.00 11.53 C ATOM 949 NE ARG A 56 1.468 1.040 10.971 1.00 32.14 N ATOM 950 CZ ARG A 56 1.151 -0.083 11.597 1.00 62.42 C ATOM 951 NH1 ARG A 56 0.940 -1.194 10.937 1.00 2.52 N ATOM 952 NH2 ARG A 56 1.034 -0.078 12.895 1.00 33.44 N ATOM 0 H ARG A 56 5.143 2.206 7.626 1.00 33.54 H new ATOM 0 HA ARG A 56 4.206 4.448 9.124 1.00 31.13 H new ATOM 0 HB2 ARG A 56 4.318 1.453 9.588 1.00 64.03 H new ATOM 0 HB3 ARG A 56 3.757 2.538 10.845 1.00 64.03 H new ATOM 0 HG2 ARG A 56 1.907 3.327 9.440 1.00 65.34 H new ATOM 0 HG3 ARG A 56 2.532 2.473 8.043 1.00 65.34 H new ATOM 0 HD2 ARG A 56 0.620 1.263 9.062 1.00 11.53 H new ATOM 0 HD3 ARG A 56 2.082 0.298 9.104 1.00 11.53 H new ATOM 0 HE ARG A 56 1.627 1.868 11.545 1.00 32.14 H new ATOM 0 HH11 ARG A 56 1.019 -1.206 9.920 1.00 2.52 H new ATOM 0 HH12 ARG A 56 0.697 -2.048 11.440 1.00 2.52 H new ATOM 0 HH21 ARG A 56 1.186 0.785 13.417 1.00 33.44 H new ATOM 0 HH22 ARG A 56 0.790 -0.937 13.388 1.00 33.44 H new ATOM 966 N TYR A 57 7.033 3.026 10.103 1.00 53.42 N ATOM 967 CA TYR A 57 8.290 3.237 10.862 1.00 30.12 C ATOM 968 C TYR A 57 9.021 4.526 10.387 1.00 65.34 C ATOM 969 O TYR A 57 9.744 5.173 11.158 1.00 55.51 O ATOM 970 CB TYR A 57 9.196 1.984 10.715 1.00 41.14 C ATOM 971 CG TYR A 57 10.452 1.984 11.604 1.00 33.33 C ATOM 972 CD1 TYR A 57 10.353 1.806 12.989 1.00 70.12 C ATOM 973 CD2 TYR A 57 11.737 2.147 11.064 1.00 34.34 C ATOM 974 CE1 TYR A 57 11.478 1.795 13.794 1.00 62.21 C ATOM 975 CE2 TYR A 57 12.861 2.136 11.875 1.00 3.05 C ATOM 976 CZ TYR A 57 12.726 1.958 13.235 1.00 32.31 C ATOM 977 OH TYR A 57 13.844 1.953 14.043 1.00 11.31 O ATOM 0 H TYR A 57 7.060 2.210 9.491 1.00 53.42 H new ATOM 0 HA TYR A 57 8.052 3.377 11.917 1.00 30.12 H new ATOM 0 HB2 TYR A 57 8.605 1.098 10.946 1.00 41.14 H new ATOM 0 HB3 TYR A 57 9.506 1.898 9.674 1.00 41.14 H new ATOM 0 HD1 TYR A 57 9.379 1.675 13.438 1.00 70.12 H new ATOM 0 HD2 TYR A 57 11.852 2.283 9.999 1.00 34.34 H new ATOM 0 HE1 TYR A 57 11.378 1.659 14.861 1.00 62.21 H new ATOM 0 HE2 TYR A 57 13.842 2.267 11.442 1.00 3.05 H new ATOM 0 HH TYR A 57 14.645 2.079 13.493 1.00 11.31 H new ATOM 987 N LYS A 58 8.798 4.890 9.110 1.00 74.13 N ATOM 988 CA LYS A 58 9.388 6.097 8.489 1.00 1.12 C ATOM 989 C LYS A 58 8.508 7.370 8.666 1.00 42.21 C ATOM 990 O LYS A 58 8.977 8.473 8.371 1.00 64.01 O ATOM 991 CB LYS A 58 9.658 5.857 6.984 1.00 62.15 C ATOM 992 CG LYS A 58 10.706 4.762 6.678 1.00 52.41 C ATOM 993 CD LYS A 58 10.958 4.603 5.157 1.00 50.10 C ATOM 994 CE LYS A 58 11.558 5.868 4.524 1.00 34.14 C ATOM 995 NZ LYS A 58 11.636 5.763 3.045 1.00 25.11 N ATOM 0 H LYS A 58 8.203 4.356 8.477 1.00 74.13 H new ATOM 0 HA LYS A 58 10.327 6.279 9.012 1.00 1.12 H new ATOM 0 HB2 LYS A 58 8.720 5.587 6.500 1.00 62.15 H new ATOM 0 HB3 LYS A 58 9.990 6.793 6.535 1.00 62.15 H new ATOM 0 HG2 LYS A 58 11.643 5.009 7.176 1.00 52.41 H new ATOM 0 HG3 LYS A 58 10.367 3.811 7.090 1.00 52.41 H new ATOM 0 HD2 LYS A 58 11.632 3.763 4.990 1.00 50.10 H new ATOM 0 HD3 LYS A 58 10.018 4.362 4.660 1.00 50.10 H new ATOM 0 HE2 LYS A 58 10.952 6.732 4.795 1.00 34.14 H new ATOM 0 HE3 LYS A 58 12.555 6.039 4.929 1.00 34.14 H new ATOM 0 HZ1 LYS A 58 12.046 6.636 2.656 1.00 25.11 H new ATOM 0 HZ2 LYS A 58 12.235 4.954 2.786 1.00 25.11 H new ATOM 0 HZ3 LYS A 58 10.681 5.626 2.656 1.00 25.11 H new ATOM 1009 N THR A 59 7.228 7.227 9.097 1.00 32.21 N ATOM 1010 CA THR A 59 6.308 8.395 9.270 1.00 31.24 C ATOM 1011 C THR A 59 6.685 9.266 10.498 1.00 64.32 C ATOM 1012 O THR A 59 6.122 9.096 11.589 1.00 61.02 O ATOM 1013 CB THR A 59 4.792 7.970 9.356 1.00 40.14 C ATOM 1014 OG1 THR A 59 4.429 7.154 8.232 1.00 11.42 O ATOM 1015 CG2 THR A 59 3.836 9.183 9.401 1.00 15.04 C ATOM 0 H THR A 59 6.808 6.327 9.330 1.00 32.21 H new ATOM 0 HA THR A 59 6.436 8.997 8.370 1.00 31.24 H new ATOM 0 HB THR A 59 4.689 7.411 10.286 1.00 40.14 H new ATOM 0 HG1 THR A 59 5.115 6.468 8.090 1.00 11.42 H new ATOM 0 HG21 THR A 59 2.806 8.832 9.460 1.00 15.04 H new ATOM 0 HG22 THR A 59 4.062 9.792 10.276 1.00 15.04 H new ATOM 0 HG23 THR A 59 3.965 9.781 8.499 1.00 15.04 H new ATOM 1023 N LYS A 60 7.703 10.147 10.302 1.00 51.24 N ATOM 1024 CA LYS A 60 8.102 11.228 11.251 1.00 72.30 C ATOM 1025 C LYS A 60 8.254 10.765 12.736 1.00 21.24 C ATOM 1026 O LYS A 60 8.061 11.558 13.667 1.00 71.24 O ATOM 1027 CB LYS A 60 7.116 12.445 11.124 1.00 0.33 C ATOM 1028 CG LYS A 60 7.341 13.373 9.892 1.00 65.23 C ATOM 1029 CD LYS A 60 7.093 12.686 8.530 1.00 20.24 C ATOM 1030 CE LYS A 60 7.299 13.635 7.330 1.00 34.52 C ATOM 1031 NZ LYS A 60 7.105 12.942 6.023 1.00 30.53 N ATOM 0 H LYS A 60 8.283 10.127 9.463 1.00 51.24 H new ATOM 0 HA LYS A 60 9.105 11.537 10.957 1.00 72.30 H new ATOM 0 HB2 LYS A 60 6.097 12.060 11.084 1.00 0.33 H new ATOM 0 HB3 LYS A 60 7.194 13.048 12.029 1.00 0.33 H new ATOM 0 HG2 LYS A 60 6.682 14.237 9.976 1.00 65.23 H new ATOM 0 HG3 LYS A 60 8.364 13.749 9.916 1.00 65.23 H new ATOM 0 HD2 LYS A 60 7.765 11.833 8.432 1.00 20.24 H new ATOM 0 HD3 LYS A 60 6.076 12.295 8.506 1.00 20.24 H new ATOM 0 HE2 LYS A 60 6.601 14.469 7.404 1.00 34.52 H new ATOM 0 HE3 LYS A 60 8.304 14.056 7.370 1.00 34.52 H new ATOM 0 HZ1 LYS A 60 7.253 13.618 5.246 1.00 30.53 H new ATOM 0 HZ2 LYS A 60 7.788 12.162 5.939 1.00 30.53 H new ATOM 0 HZ3 LYS A 60 6.138 12.562 5.972 1.00 30.53 H new ATOM 1045 N ARG A 61 8.644 9.484 12.943 1.00 32.31 N ATOM 1046 CA ARG A 61 8.831 8.905 14.297 1.00 32.14 C ATOM 1047 C ARG A 61 10.095 9.453 14.997 1.00 32.44 C ATOM 1048 O ARG A 61 10.929 10.128 14.377 1.00 23.34 O ATOM 1049 CB ARG A 61 8.925 7.351 14.247 1.00 33.24 C ATOM 1050 CG ARG A 61 7.642 6.621 13.800 1.00 21.35 C ATOM 1051 CD ARG A 61 7.703 5.112 14.107 1.00 14.24 C ATOM 1052 NE ARG A 61 6.461 4.422 13.735 1.00 22.21 N ATOM 1053 CZ ARG A 61 6.221 3.132 13.884 1.00 42.01 C ATOM 1054 NH1 ARG A 61 7.089 2.336 14.448 1.00 54.23 N ATOM 1055 NH2 ARG A 61 5.106 2.639 13.461 1.00 4.43 N ATOM 0 H ARG A 61 8.836 8.829 12.185 1.00 32.31 H new ATOM 0 HA ARG A 61 7.952 9.200 14.871 1.00 32.14 H new ATOM 0 HB2 ARG A 61 9.733 7.075 13.570 1.00 33.24 H new ATOM 0 HB3 ARG A 61 9.201 6.989 15.237 1.00 33.24 H new ATOM 0 HG2 ARG A 61 6.781 7.059 14.304 1.00 21.35 H new ATOM 0 HG3 ARG A 61 7.495 6.768 12.730 1.00 21.35 H new ATOM 0 HD2 ARG A 61 8.540 4.667 13.569 1.00 14.24 H new ATOM 0 HD3 ARG A 61 7.894 4.966 15.170 1.00 14.24 H new ATOM 0 HE ARG A 61 5.719 4.989 13.326 1.00 22.21 H new ATOM 0 HH11 ARG A 61 7.977 2.707 14.786 1.00 54.23 H new ATOM 0 HH12 ARG A 61 6.879 1.343 14.551 1.00 54.23 H new ATOM 0 HH21 ARG A 61 4.417 3.245 13.015 1.00 4.43 H new ATOM 0 HH22 ARG A 61 4.914 1.644 13.573 1.00 4.43 H new ATOM 1069 N LYS A 62 10.216 9.137 16.303 1.00 52.44 N ATOM 1070 CA LYS A 62 11.421 9.450 17.096 1.00 4.34 C ATOM 1071 C LYS A 62 12.663 8.712 16.520 1.00 5.02 C ATOM 1072 O LYS A 62 12.582 7.539 16.127 1.00 63.43 O ATOM 1073 CB LYS A 62 11.212 9.070 18.591 1.00 24.43 C ATOM 1074 CG LYS A 62 10.925 7.569 18.855 1.00 35.42 C ATOM 1075 CD LYS A 62 10.826 7.238 20.364 1.00 41.32 C ATOM 1076 CE LYS A 62 10.567 5.746 20.632 1.00 74.42 C ATOM 1077 NZ LYS A 62 10.493 5.445 22.090 1.00 62.31 N ATOM 0 H LYS A 62 9.486 8.661 16.834 1.00 52.44 H new ATOM 0 HA LYS A 62 11.596 10.524 17.035 1.00 4.34 H new ATOM 0 HB2 LYS A 62 12.102 9.357 19.151 1.00 24.43 H new ATOM 0 HB3 LYS A 62 10.383 9.657 18.987 1.00 24.43 H new ATOM 0 HG2 LYS A 62 9.993 7.289 18.364 1.00 35.42 H new ATOM 0 HG3 LYS A 62 11.715 6.967 18.406 1.00 35.42 H new ATOM 0 HD2 LYS A 62 11.751 7.536 20.858 1.00 41.32 H new ATOM 0 HD3 LYS A 62 10.024 7.827 20.808 1.00 41.32 H new ATOM 0 HE2 LYS A 62 9.635 5.448 20.153 1.00 74.42 H new ATOM 0 HE3 LYS A 62 11.362 5.153 20.179 1.00 74.42 H new ATOM 0 HZ1 LYS A 62 10.317 4.429 22.226 1.00 62.31 H new ATOM 0 HZ2 LYS A 62 11.392 5.705 22.544 1.00 62.31 H new ATOM 0 HZ3 LYS A 62 9.718 5.991 22.518 1.00 62.31 H new ATOM 1091 N GLN A 63 13.795 9.427 16.436 1.00 31.22 N ATOM 1092 CA GLN A 63 15.073 8.878 15.934 1.00 4.45 C ATOM 1093 C GLN A 63 16.146 8.916 17.040 1.00 3.22 C ATOM 1094 O GLN A 63 15.833 9.163 18.215 1.00 62.24 O ATOM 1095 CB GLN A 63 15.521 9.676 14.663 1.00 74.15 C ATOM 1096 CG GLN A 63 14.465 9.743 13.535 1.00 22.50 C ATOM 1097 CD GLN A 63 13.991 8.370 13.041 1.00 14.43 C ATOM 1098 OE1 GLN A 63 14.744 7.406 12.999 1.00 52.11 O ATOM 1099 NE2 GLN A 63 12.724 8.260 12.704 1.00 50.33 N ATOM 0 H GLN A 63 13.855 10.406 16.714 1.00 31.22 H new ATOM 0 HA GLN A 63 14.937 7.834 15.651 1.00 4.45 H new ATOM 0 HB2 GLN A 63 15.779 10.692 14.961 1.00 74.15 H new ATOM 0 HB3 GLN A 63 16.428 9.220 14.266 1.00 74.15 H new ATOM 0 HG2 GLN A 63 13.603 10.307 13.892 1.00 22.50 H new ATOM 0 HG3 GLN A 63 14.882 10.296 12.694 1.00 22.50 H new ATOM 0 HE21 GLN A 63 12.113 9.075 12.746 1.00 50.33 H new ATOM 0 HE22 GLN A 63 12.353 7.359 12.401 1.00 50.33 H new ATOM 1108 N LEU A 64 17.401 8.635 16.657 1.00 1.22 N ATOM 1109 CA LEU A 64 18.548 8.666 17.584 1.00 71.34 C ATOM 1110 C LEU A 64 18.866 10.114 18.034 1.00 34.30 C ATOM 1111 O LEU A 64 19.299 10.333 19.173 1.00 41.40 O ATOM 1112 CB LEU A 64 19.779 7.989 16.913 1.00 30.21 C ATOM 1113 CG LEU A 64 21.033 7.735 17.821 1.00 34.34 C ATOM 1114 CD1 LEU A 64 20.664 6.950 19.105 1.00 64.02 C ATOM 1115 CD2 LEU A 64 22.144 7.002 17.023 1.00 33.25 C ATOM 0 H LEU A 64 17.651 8.381 15.701 1.00 1.22 H new ATOM 0 HA LEU A 64 18.293 8.106 18.484 1.00 71.34 H new ATOM 0 HB2 LEU A 64 19.458 7.032 16.503 1.00 30.21 H new ATOM 0 HB3 LEU A 64 20.090 8.608 16.071 1.00 30.21 H new ATOM 0 HG LEU A 64 21.415 8.706 18.135 1.00 34.34 H new ATOM 0 HD11 LEU A 64 21.560 6.795 19.706 1.00 64.02 H new ATOM 0 HD12 LEU A 64 19.934 7.518 19.681 1.00 64.02 H new ATOM 0 HD13 LEU A 64 20.239 5.984 18.832 1.00 64.02 H new ATOM 0 HD21 LEU A 64 23.006 6.834 17.669 1.00 33.25 H new ATOM 0 HD22 LEU A 64 21.765 6.044 16.668 1.00 33.25 H new ATOM 0 HD23 LEU A 64 22.443 7.612 16.171 1.00 33.25 H new ATOM 1127 N SER A 65 18.610 11.087 17.116 1.00 50.43 N ATOM 1128 CA SER A 65 18.820 12.557 17.314 1.00 35.23 C ATOM 1129 C SER A 65 20.321 12.927 17.357 1.00 63.15 C ATOM 1130 O SER A 65 20.770 13.804 16.613 1.00 71.24 O ATOM 1131 CB SER A 65 18.065 13.122 18.547 1.00 40.12 C ATOM 1132 OG SER A 65 16.654 12.954 18.416 1.00 5.21 O ATOM 0 H SER A 65 18.241 10.868 16.190 1.00 50.43 H new ATOM 0 HA SER A 65 18.383 13.037 16.438 1.00 35.23 H new ATOM 0 HB2 SER A 65 18.411 12.618 19.449 1.00 40.12 H new ATOM 0 HB3 SER A 65 18.298 14.180 18.664 1.00 40.12 H new ATOM 0 HG SER A 65 16.206 13.318 19.208 1.00 5.21 H new ATOM 1138 N SER A 66 21.084 12.289 18.257 1.00 40.43 N ATOM 1139 CA SER A 66 22.562 12.295 18.214 1.00 31.14 C ATOM 1140 C SER A 66 23.048 11.110 17.336 1.00 62.55 C ATOM 1141 O SER A 66 23.638 10.142 17.825 1.00 33.21 O ATOM 1142 CB SER A 66 23.145 12.217 19.652 1.00 51.32 C ATOM 1143 OG SER A 66 22.718 11.044 20.337 1.00 31.21 O ATOM 0 H SER A 66 20.699 11.754 19.035 1.00 40.43 H new ATOM 0 HA SER A 66 22.916 13.226 17.771 1.00 31.14 H new ATOM 0 HB2 SER A 66 24.234 12.232 19.603 1.00 51.32 H new ATOM 0 HB3 SER A 66 22.839 13.098 20.216 1.00 51.32 H new ATOM 0 HG SER A 66 22.899 10.257 19.782 1.00 31.21 H new ATOM 1149 N GLU A 67 22.757 11.197 16.022 1.00 54.13 N ATOM 1150 CA GLU A 67 23.008 10.108 15.045 1.00 54.23 C ATOM 1151 C GLU A 67 24.204 10.431 14.126 1.00 15.33 C ATOM 1152 O GLU A 67 24.307 11.536 13.579 1.00 31.22 O ATOM 1153 CB GLU A 67 21.731 9.864 14.195 1.00 0.41 C ATOM 1154 CG GLU A 67 21.843 8.708 13.177 1.00 21.34 C ATOM 1155 CD GLU A 67 20.552 8.481 12.371 1.00 50.12 C ATOM 1156 OE1 GLU A 67 20.361 9.155 11.334 1.00 50.34 O ATOM 1157 OE2 GLU A 67 19.724 7.637 12.770 1.00 62.14 O ATOM 0 H GLU A 67 22.339 12.028 15.603 1.00 54.13 H new ATOM 0 HA GLU A 67 23.256 9.205 15.602 1.00 54.23 H new ATOM 0 HB2 GLU A 67 20.898 9.658 14.867 1.00 0.41 H new ATOM 0 HB3 GLU A 67 21.488 10.781 13.658 1.00 0.41 H new ATOM 0 HG2 GLU A 67 22.661 8.918 12.488 1.00 21.34 H new ATOM 0 HG3 GLU A 67 22.099 7.790 13.706 1.00 21.34 H new ATOM 1164 N LEU A 68 25.103 9.441 13.965 1.00 43.21 N ATOM 1165 CA LEU A 68 26.251 9.523 13.037 1.00 65.05 C ATOM 1166 C LEU A 68 25.788 9.240 11.581 1.00 43.21 C ATOM 1167 O LEU A 68 26.211 9.919 10.635 1.00 5.10 O ATOM 1168 CB LEU A 68 27.355 8.518 13.474 1.00 73.30 C ATOM 1169 CG LEU A 68 28.729 8.620 12.731 1.00 35.31 C ATOM 1170 CD1 LEU A 68 29.382 10.006 12.942 1.00 4.35 C ATOM 1171 CD2 LEU A 68 29.678 7.479 13.179 1.00 13.12 C ATOM 0 H LEU A 68 25.055 8.559 14.475 1.00 43.21 H new ATOM 0 HA LEU A 68 26.667 10.530 13.069 1.00 65.05 H new ATOM 0 HB2 LEU A 68 27.534 8.651 14.541 1.00 73.30 H new ATOM 0 HB3 LEU A 68 26.969 7.508 13.339 1.00 73.30 H new ATOM 0 HG LEU A 68 28.543 8.507 11.663 1.00 35.31 H new ATOM 0 HD11 LEU A 68 30.334 10.044 12.413 1.00 4.35 H new ATOM 0 HD12 LEU A 68 28.721 10.782 12.556 1.00 4.35 H new ATOM 0 HD13 LEU A 68 29.551 10.170 14.006 1.00 4.35 H new ATOM 0 HD21 LEU A 68 30.628 7.567 12.651 1.00 13.12 H new ATOM 0 HD22 LEU A 68 29.851 7.551 14.253 1.00 13.12 H new ATOM 0 HD23 LEU A 68 29.223 6.516 12.948 1.00 13.12 H new ATOM 1183 N GLY A 69 24.899 8.227 11.430 1.00 74.34 N ATOM 1184 CA GLY A 69 24.301 7.873 10.132 1.00 50.13 C ATOM 1185 C GLY A 69 25.232 7.067 9.229 1.00 21.45 C ATOM 1186 O GLY A 69 24.900 5.953 8.804 1.00 52.04 O ATOM 0 H GLY A 69 24.583 7.640 12.202 1.00 74.34 H new ATOM 0 HA2 GLY A 69 23.390 7.299 10.305 1.00 50.13 H new ATOM 0 HA3 GLY A 69 24.008 8.787 9.615 1.00 50.13 H new TER 1190 GLY A 69