USER MOD reduce.3.24.130724 H: found=0, std=0, add=600, rem=0, adj=20 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 57 TYR OH : rot -28:sc= 0.781 USER MOD Set 1.2: A 65 SER OG : rot -38:sc= 1.1 USER MOD Set 2.1: A 9 SER OG : rot 160:sc= 0 USER MOD Set 2.2: A 44 THR OG1 : rot -76:sc= -0.145 USER MOD Set 2.3: A 47 GLN : amide:sc= 0.806 K(o=0.66,f=-1.2!) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -132:sc= 0.00593 (180deg=-0.0965) USER MOD Single : A 3 HIS : no HE2:sc= 0.326 K(o=0.33,f=-1.4) USER MOD Single : A 4 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 5 HIS : no HD1:sc= -0.0431 X(o=-0.043,f=-0.1) USER MOD Single : A 6 HIS : no HD1:sc=-0.00375 X(o=-0.0037,f=-0.15) USER MOD Single : A 7 HIS : no HD1:sc= 0 X(o=0,f=-0.00045) USER MOD Single : A 8 HIS : no HD1:sc= -0.539 K(o=-0.54,f=-1.4) USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 11 MET CE :methyl -139:sc=-0.00566 (180deg=-3.91!) 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= -1.14 K(o=-1.1,f=-3.9!) USER MOD Single : A 22 LYS NZ :NH3+ 169:sc= 1.01 (180deg=0.928) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 HIS : no HD1:sc= -0.778 K(o=-0.78,f=0.21) USER MOD Single : A 26 GLN : amide:sc= -0.0128 X(o=-0.013,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0162) 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 X(o=0,f=0) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 ASN : amide:sc=-0.000168 K(o=-0.00017,f=-2.7) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= -0.205 X(o=-0.2,f=0) USER MOD Single : A 54 ASN : amide:sc= 0.757 K(o=0.76,f=0) USER MOD Single : A 58 LYS NZ :NH3+ -169:sc= -0.0319 (180deg=-0.194) USER MOD Single : A 59 THR OG1 : rot -21:sc= 0.814 USER MOD Single : A 60 LYS NZ :NH3+ 148:sc= -0.436 (180deg=-1.76!) USER MOD Single : A 62 LYS NZ :NH3+ 166:sc= -0.0189 (180deg=-0.228) USER MOD Single : A 63 GLN : amide:sc= 0 K(o=0,f=-0.66) USER MOD Single : A 66 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 23.101 -17.946 14.474 1.00 35.00 N ATOM 2 CA MET A 1 22.650 -17.137 15.643 1.00 64.54 C ATOM 3 C MET A 1 21.706 -16.006 15.182 1.00 64.23 C ATOM 4 O MET A 1 21.856 -15.498 14.074 1.00 64.50 O ATOM 5 CB MET A 1 23.872 -16.544 16.399 1.00 11.01 C ATOM 6 CG MET A 1 24.896 -17.585 16.882 1.00 30.41 C ATOM 7 SD MET A 1 26.253 -16.831 17.810 1.00 4.33 S ATOM 8 CE MET A 1 27.318 -18.239 18.127 1.00 11.22 C ATOM 0 H1 MET A 1 22.988 -18.958 14.687 1.00 35.00 H new ATOM 0 H2 MET A 1 22.528 -17.702 13.641 1.00 35.00 H new ATOM 0 H3 MET A 1 24.102 -17.744 14.277 1.00 35.00 H new ATOM 0 HA MET A 1 22.105 -17.790 16.324 1.00 64.54 H new ATOM 0 HB2 MET A 1 24.377 -15.834 15.744 1.00 11.01 H new ATOM 0 HB3 MET A 1 23.511 -15.982 17.261 1.00 11.01 H new ATOM 0 HG2 MET A 1 24.394 -18.321 17.510 1.00 30.41 H new ATOM 0 HG3 MET A 1 25.300 -18.121 16.023 1.00 30.41 H new ATOM 0 HE1 MET A 1 28.192 -17.914 18.692 1.00 11.22 H new ATOM 0 HE2 MET A 1 26.772 -18.986 18.702 1.00 11.22 H new ATOM 0 HE3 MET A 1 27.639 -18.673 17.180 1.00 11.22 H new ATOM 20 N GLY A 2 20.750 -15.615 16.044 1.00 5.11 N ATOM 21 CA GLY A 2 19.784 -14.543 15.726 1.00 5.33 C ATOM 22 C GLY A 2 18.621 -15.000 14.841 1.00 24.12 C ATOM 23 O GLY A 2 18.295 -16.189 14.799 1.00 54.14 O ATOM 0 H GLY A 2 20.624 -16.026 16.969 1.00 5.11 H new ATOM 0 HA2 GLY A 2 19.384 -14.140 16.656 1.00 5.33 H new ATOM 0 HA3 GLY A 2 20.310 -13.729 15.227 1.00 5.33 H new ATOM 27 N HIS A 3 17.980 -14.042 14.148 1.00 62.23 N ATOM 28 CA HIS A 3 16.859 -14.320 13.214 1.00 33.35 C ATOM 29 C HIS A 3 17.342 -14.256 11.745 1.00 64.21 C ATOM 30 O HIS A 3 18.320 -13.574 11.435 1.00 33.43 O ATOM 31 CB HIS A 3 15.696 -13.314 13.444 1.00 41.20 C ATOM 32 CG HIS A 3 15.968 -11.894 12.990 1.00 15.12 C ATOM 33 ND1 HIS A 3 15.719 -11.462 11.706 1.00 32.41 N ATOM 34 CD2 HIS A 3 16.464 -10.818 13.645 1.00 2.44 C ATOM 35 CE1 HIS A 3 16.050 -10.200 11.593 1.00 52.10 C ATOM 36 NE2 HIS A 3 16.502 -9.780 12.753 1.00 55.41 N ATOM 0 H HIS A 3 18.219 -13.053 14.215 1.00 62.23 H new ATOM 0 HA HIS A 3 16.492 -15.327 13.412 1.00 33.35 H new ATOM 0 HB2 HIS A 3 14.812 -13.681 12.923 1.00 41.20 H new ATOM 0 HB3 HIS A 3 15.456 -13.298 14.507 1.00 41.20 H new ATOM 0 HD1 HIS A 3 15.335 -12.038 10.957 1.00 32.41 H new ATOM 0 HD2 HIS A 3 16.773 -10.785 14.679 1.00 2.44 H new ATOM 0 HE1 HIS A 3 15.966 -9.604 10.696 1.00 52.10 H new ATOM 45 N HIS A 4 16.630 -14.949 10.842 1.00 43.04 N ATOM 46 CA HIS A 4 16.934 -14.940 9.389 1.00 3.54 C ATOM 47 C HIS A 4 16.675 -13.538 8.770 1.00 40.32 C ATOM 48 O HIS A 4 15.668 -12.895 9.086 1.00 41.42 O ATOM 49 CB HIS A 4 16.084 -16.011 8.651 1.00 2.34 C ATOM 50 CG HIS A 4 16.270 -17.417 9.174 1.00 1.20 C ATOM 51 ND1 HIS A 4 17.407 -18.159 8.948 1.00 14.35 N ATOM 52 CD2 HIS A 4 15.463 -18.207 9.927 1.00 32.24 C ATOM 53 CE1 HIS A 4 17.293 -19.333 9.533 1.00 35.53 C ATOM 54 NE2 HIS A 4 16.125 -19.385 10.132 1.00 55.33 N ATOM 0 H HIS A 4 15.830 -15.531 11.090 1.00 43.04 H new ATOM 0 HA HIS A 4 17.991 -15.178 9.268 1.00 3.54 H new ATOM 0 HB2 HIS A 4 15.031 -15.742 8.731 1.00 2.34 H new ATOM 0 HB3 HIS A 4 16.338 -15.993 7.591 1.00 2.34 H new ATOM 0 HD2 HIS A 4 14.480 -17.952 10.296 1.00 32.24 H new ATOM 0 HE1 HIS A 4 18.033 -20.119 9.522 1.00 35.53 H new ATOM 0 HE2 HIS A 4 15.769 -20.178 10.665 1.00 55.33 H new ATOM 63 N HIS A 5 17.595 -13.060 7.906 1.00 73.02 N ATOM 64 CA HIS A 5 17.426 -11.764 7.203 1.00 55.22 C ATOM 65 C HIS A 5 16.431 -11.902 6.025 1.00 45.13 C ATOM 66 O HIS A 5 16.510 -12.853 5.238 1.00 0.53 O ATOM 67 CB HIS A 5 18.794 -11.188 6.734 1.00 12.23 C ATOM 68 CG HIS A 5 19.623 -12.086 5.846 1.00 42.52 C ATOM 69 ND1 HIS A 5 20.613 -12.914 6.331 1.00 53.31 N ATOM 70 CD2 HIS A 5 19.628 -12.263 4.501 1.00 23.13 C ATOM 71 CE1 HIS A 5 21.185 -13.550 5.331 1.00 42.15 C ATOM 72 NE2 HIS A 5 20.606 -13.173 4.216 1.00 41.42 N ATOM 0 H HIS A 5 18.461 -13.548 7.677 1.00 73.02 H new ATOM 0 HA HIS A 5 17.005 -11.051 7.911 1.00 55.22 H new ATOM 0 HB2 HIS A 5 18.609 -10.255 6.202 1.00 12.23 H new ATOM 0 HB3 HIS A 5 19.383 -10.940 7.617 1.00 12.23 H new ATOM 0 HD2 HIS A 5 18.979 -11.775 3.788 1.00 23.13 H new ATOM 0 HE1 HIS A 5 21.993 -14.261 5.414 1.00 42.15 H new ATOM 0 HE2 HIS A 5 20.848 -13.507 3.283 1.00 41.42 H new ATOM 81 N HIS A 6 15.486 -10.956 5.928 1.00 21.54 N ATOM 82 CA HIS A 6 14.411 -10.972 4.913 1.00 41.53 C ATOM 83 C HIS A 6 14.400 -9.667 4.094 1.00 61.45 C ATOM 84 O HIS A 6 14.012 -8.608 4.609 1.00 13.22 O ATOM 85 CB HIS A 6 13.041 -11.195 5.604 1.00 3.53 C ATOM 86 CG HIS A 6 12.899 -12.552 6.240 1.00 71.45 C ATOM 87 ND1 HIS A 6 13.088 -12.782 7.586 1.00 34.14 N ATOM 88 CD2 HIS A 6 12.579 -13.759 5.704 1.00 11.52 C ATOM 89 CE1 HIS A 6 12.903 -14.058 7.842 1.00 34.44 C ATOM 90 NE2 HIS A 6 12.590 -14.668 6.725 1.00 14.02 N ATOM 0 H HIS A 6 15.442 -10.151 6.553 1.00 21.54 H new ATOM 0 HA HIS A 6 14.599 -11.794 4.222 1.00 41.53 H new ATOM 0 HB2 HIS A 6 12.900 -10.429 6.367 1.00 3.53 H new ATOM 0 HB3 HIS A 6 12.247 -11.063 4.869 1.00 3.53 H new ATOM 0 HD2 HIS A 6 12.358 -13.962 4.667 1.00 11.52 H new ATOM 0 HE1 HIS A 6 12.994 -14.526 8.811 1.00 34.44 H new ATOM 0 HE2 HIS A 6 12.387 -15.663 6.632 1.00 14.02 H new ATOM 99 N HIS A 7 14.844 -9.741 2.821 1.00 73.42 N ATOM 100 CA HIS A 7 14.788 -8.593 1.895 1.00 13.14 C ATOM 101 C HIS A 7 13.342 -8.381 1.385 1.00 24.21 C ATOM 102 O HIS A 7 12.670 -9.339 0.976 1.00 53.41 O ATOM 103 CB HIS A 7 15.783 -8.762 0.711 1.00 52.51 C ATOM 104 CG HIS A 7 15.535 -9.934 -0.217 1.00 33.12 C ATOM 105 ND1 HIS A 7 16.147 -11.157 -0.064 1.00 24.11 N ATOM 106 CD2 HIS A 7 14.765 -10.050 -1.335 1.00 53.44 C ATOM 107 CE1 HIS A 7 15.773 -11.966 -1.034 1.00 24.34 C ATOM 108 NE2 HIS A 7 14.938 -11.319 -1.814 1.00 50.24 N ATOM 0 H HIS A 7 15.245 -10.585 2.412 1.00 73.42 H new ATOM 0 HA HIS A 7 15.093 -7.703 2.445 1.00 13.14 H new ATOM 0 HB2 HIS A 7 15.766 -7.848 0.118 1.00 52.51 H new ATOM 0 HB3 HIS A 7 16.788 -8.858 1.121 1.00 52.51 H new ATOM 0 HD2 HIS A 7 14.136 -9.283 -1.763 1.00 53.44 H new ATOM 0 HE1 HIS A 7 16.098 -12.988 -1.165 1.00 24.34 H new ATOM 0 HE2 HIS A 7 14.489 -11.702 -2.646 1.00 50.24 H new ATOM 117 N HIS A 8 12.862 -7.131 1.424 1.00 3.05 N ATOM 118 CA HIS A 8 11.510 -6.789 0.932 1.00 25.45 C ATOM 119 C HIS A 8 11.559 -6.448 -0.571 1.00 32.22 C ATOM 120 O HIS A 8 12.516 -5.813 -1.042 1.00 52.22 O ATOM 121 CB HIS A 8 10.923 -5.616 1.750 1.00 43.01 C ATOM 122 CG HIS A 8 10.914 -5.878 3.238 1.00 33.41 C ATOM 123 ND1 HIS A 8 10.308 -6.980 3.801 1.00 14.42 N ATOM 124 CD2 HIS A 8 11.460 -5.199 4.272 1.00 23.41 C ATOM 125 CE1 HIS A 8 10.492 -6.966 5.100 1.00 51.14 C ATOM 126 NE2 HIS A 8 11.186 -5.902 5.414 1.00 33.12 N ATOM 0 H HIS A 8 13.386 -6.336 1.790 1.00 3.05 H new ATOM 0 HA HIS A 8 10.857 -7.652 1.062 1.00 25.45 H new ATOM 0 HB2 HIS A 8 11.502 -4.715 1.549 1.00 43.01 H new ATOM 0 HB3 HIS A 8 9.904 -5.421 1.415 1.00 43.01 H new ATOM 0 HD2 HIS A 8 12.011 -4.272 4.208 1.00 23.41 H new ATOM 0 HE1 HIS A 8 10.131 -7.709 5.795 1.00 51.14 H new ATOM 0 HE2 HIS A 8 11.476 -5.639 6.356 1.00 33.12 H new ATOM 135 N SER A 9 10.530 -6.889 -1.311 1.00 41.51 N ATOM 136 CA SER A 9 10.398 -6.642 -2.761 1.00 73.41 C ATOM 137 C SER A 9 10.288 -5.132 -3.061 1.00 44.31 C ATOM 138 O SER A 9 9.531 -4.420 -2.388 1.00 73.42 O ATOM 139 CB SER A 9 9.153 -7.386 -3.292 1.00 22.43 C ATOM 140 OG SER A 9 8.951 -7.199 -4.684 1.00 13.03 O ATOM 0 H SER A 9 9.759 -7.431 -0.920 1.00 41.51 H new ATOM 0 HA SER A 9 11.290 -7.015 -3.264 1.00 73.41 H new ATOM 0 HB2 SER A 9 9.256 -8.451 -3.085 1.00 22.43 H new ATOM 0 HB3 SER A 9 8.271 -7.040 -2.752 1.00 22.43 H new ATOM 0 HG SER A 9 8.376 -7.913 -5.030 1.00 13.03 H new ATOM 146 N HIS A 10 11.047 -4.651 -4.060 1.00 54.24 N ATOM 147 CA HIS A 10 11.034 -3.219 -4.455 1.00 60.24 C ATOM 148 C HIS A 10 9.813 -2.874 -5.336 1.00 42.20 C ATOM 149 O HIS A 10 8.988 -3.734 -5.648 1.00 61.14 O ATOM 150 CB HIS A 10 12.357 -2.832 -5.164 1.00 55.41 C ATOM 151 CG HIS A 10 13.560 -2.870 -4.258 1.00 25.32 C ATOM 152 ND1 HIS A 10 13.781 -1.932 -3.272 1.00 53.11 N ATOM 153 CD2 HIS A 10 14.613 -3.717 -4.196 1.00 62.11 C ATOM 154 CE1 HIS A 10 14.908 -2.199 -2.654 1.00 51.14 C ATOM 155 NE2 HIS A 10 15.431 -3.275 -3.192 1.00 64.40 N ATOM 0 H HIS A 10 11.680 -5.228 -4.614 1.00 54.24 H new ATOM 0 HA HIS A 10 10.948 -2.630 -3.542 1.00 60.24 H new ATOM 0 HB2 HIS A 10 12.522 -3.509 -6.002 1.00 55.41 H new ATOM 0 HB3 HIS A 10 12.257 -1.829 -5.580 1.00 55.41 H new ATOM 0 HD2 HIS A 10 14.777 -4.581 -4.822 1.00 62.11 H new ATOM 0 HE1 HIS A 10 15.333 -1.629 -1.841 1.00 51.14 H new ATOM 0 HE2 HIS A 10 16.307 -3.712 -2.907 1.00 64.40 H new ATOM 164 N MET A 11 9.719 -1.594 -5.740 1.00 64.35 N ATOM 165 CA MET A 11 8.523 -1.009 -6.399 1.00 30.43 C ATOM 166 C MET A 11 8.960 0.117 -7.363 1.00 13.12 C ATOM 167 O MET A 11 10.045 0.669 -7.210 1.00 62.14 O ATOM 168 CB MET A 11 7.529 -0.447 -5.326 1.00 35.35 C ATOM 169 CG MET A 11 6.823 -1.512 -4.465 1.00 42.14 C ATOM 170 SD MET A 11 6.097 -0.836 -2.962 1.00 25.13 S ATOM 171 CE MET A 11 5.346 -2.289 -2.217 1.00 31.31 C ATOM 0 H MET A 11 10.478 -0.923 -5.619 1.00 64.35 H new ATOM 0 HA MET A 11 8.013 -1.788 -6.966 1.00 30.43 H new ATOM 0 HB2 MET A 11 8.075 0.227 -4.666 1.00 35.35 H new ATOM 0 HB3 MET A 11 6.770 0.149 -5.833 1.00 35.35 H new ATOM 0 HG2 MET A 11 6.041 -1.989 -5.056 1.00 42.14 H new ATOM 0 HG3 MET A 11 7.540 -2.289 -4.198 1.00 42.14 H new ATOM 0 HE1 MET A 11 4.371 -2.025 -1.806 1.00 31.31 H new ATOM 0 HE2 MET A 11 5.223 -3.064 -2.974 1.00 31.31 H new ATOM 0 HE3 MET A 11 5.987 -2.661 -1.418 1.00 31.31 H new ATOM 181 N SER A 12 8.114 0.471 -8.346 1.00 21.40 N ATOM 182 CA SER A 12 8.427 1.568 -9.314 1.00 62.21 C ATOM 183 C SER A 12 7.953 2.936 -8.771 1.00 41.43 C ATOM 184 O SER A 12 7.117 2.974 -7.880 1.00 71.45 O ATOM 185 CB SER A 12 7.800 1.269 -10.687 1.00 21.32 C ATOM 186 OG SER A 12 8.349 0.099 -11.263 1.00 40.02 O ATOM 0 H SER A 12 7.210 0.024 -8.501 1.00 21.40 H new ATOM 0 HA SER A 12 9.509 1.618 -9.438 1.00 62.21 H new ATOM 0 HB2 SER A 12 6.722 1.151 -10.578 1.00 21.32 H new ATOM 0 HB3 SER A 12 7.962 2.115 -11.355 1.00 21.32 H new ATOM 0 HG SER A 12 7.929 -0.065 -12.133 1.00 40.02 H new ATOM 192 N HIS A 13 8.493 4.049 -9.322 1.00 5.22 N ATOM 193 CA HIS A 13 8.262 5.425 -8.797 1.00 74.15 C ATOM 194 C HIS A 13 6.752 5.801 -8.728 1.00 74.31 C ATOM 195 O HIS A 13 6.256 6.138 -7.649 1.00 42.42 O ATOM 196 CB HIS A 13 9.044 6.464 -9.638 1.00 11.12 C ATOM 197 CG HIS A 13 8.946 7.887 -9.133 1.00 51.14 C ATOM 198 ND1 HIS A 13 9.730 8.377 -8.116 1.00 21.33 N ATOM 199 CD2 HIS A 13 8.126 8.912 -9.489 1.00 45.22 C ATOM 200 CE1 HIS A 13 9.403 9.625 -7.865 1.00 2.22 C ATOM 201 NE2 HIS A 13 8.435 9.976 -8.683 1.00 75.13 N ATOM 0 H HIS A 13 9.100 4.023 -10.141 1.00 5.22 H new ATOM 0 HA HIS A 13 8.635 5.438 -7.773 1.00 74.15 H new ATOM 0 HB2 HIS A 13 10.094 6.174 -9.665 1.00 11.12 H new ATOM 0 HB3 HIS A 13 8.678 6.431 -10.664 1.00 11.12 H new ATOM 0 HD2 HIS A 13 7.372 8.891 -10.262 1.00 45.22 H new ATOM 0 HE1 HIS A 13 9.854 10.256 -7.113 1.00 2.22 H new ATOM 0 HE2 HIS A 13 7.987 10.892 -8.713 1.00 75.13 H new ATOM 210 N THR A 14 6.032 5.725 -9.872 1.00 15.24 N ATOM 211 CA THR A 14 4.586 6.081 -9.937 1.00 65.53 C ATOM 212 C THR A 14 3.722 5.115 -9.091 1.00 62.25 C ATOM 213 O THR A 14 2.713 5.519 -8.502 1.00 73.25 O ATOM 214 CB THR A 14 4.056 6.126 -11.413 1.00 31.40 C ATOM 215 OG1 THR A 14 4.845 7.046 -12.182 1.00 11.22 O ATOM 216 CG2 THR A 14 2.577 6.554 -11.498 1.00 60.10 C ATOM 0 H THR A 14 6.424 5.421 -10.763 1.00 15.24 H new ATOM 0 HA THR A 14 4.497 7.083 -9.516 1.00 65.53 H new ATOM 0 HB THR A 14 4.137 5.114 -11.811 1.00 31.40 H new ATOM 0 HG1 THR A 14 4.513 7.071 -13.104 1.00 11.22 H new ATOM 0 HG21 THR A 14 2.262 6.568 -12.541 1.00 60.10 H new ATOM 0 HG22 THR A 14 1.961 5.847 -10.943 1.00 60.10 H new ATOM 0 HG23 THR A 14 2.461 7.550 -11.070 1.00 60.10 H new ATOM 224 N GLN A 15 4.155 3.844 -9.016 1.00 31.23 N ATOM 225 CA GLN A 15 3.525 2.826 -8.154 1.00 41.15 C ATOM 226 C GLN A 15 3.580 3.247 -6.667 1.00 31.11 C ATOM 227 O GLN A 15 2.568 3.192 -5.970 1.00 52.50 O ATOM 228 CB GLN A 15 4.225 1.462 -8.367 1.00 24.05 C ATOM 229 CG GLN A 15 3.711 0.320 -7.474 1.00 1.24 C ATOM 230 CD GLN A 15 4.249 -1.041 -7.897 1.00 35.42 C ATOM 231 OE1 GLN A 15 5.301 -1.471 -7.457 1.00 51.52 O ATOM 232 NE2 GLN A 15 3.548 -1.717 -8.777 1.00 53.31 N ATOM 0 H GLN A 15 4.950 3.493 -9.550 1.00 31.23 H new ATOM 0 HA GLN A 15 2.474 2.733 -8.429 1.00 41.15 H new ATOM 0 HB2 GLN A 15 4.106 1.169 -9.410 1.00 24.05 H new ATOM 0 HB3 GLN A 15 5.293 1.588 -8.191 1.00 24.05 H new ATOM 0 HG2 GLN A 15 3.997 0.515 -6.440 1.00 1.24 H new ATOM 0 HG3 GLN A 15 2.622 0.302 -7.505 1.00 1.24 H new ATOM 0 HE21 GLN A 15 2.670 -1.336 -9.131 1.00 53.31 H new ATOM 0 HE22 GLN A 15 3.881 -2.623 -9.107 1.00 53.31 H new ATOM 241 N VAL A 16 4.770 3.702 -6.214 1.00 21.12 N ATOM 242 CA VAL A 16 4.967 4.232 -4.844 1.00 74.02 C ATOM 243 C VAL A 16 4.145 5.526 -4.610 1.00 0.13 C ATOM 244 O VAL A 16 3.702 5.760 -3.496 1.00 63.44 O ATOM 245 CB VAL A 16 6.501 4.458 -4.510 1.00 50.03 C ATOM 246 CG1 VAL A 16 6.726 5.048 -3.089 1.00 24.12 C ATOM 247 CG2 VAL A 16 7.294 3.139 -4.674 1.00 73.54 C ATOM 0 H VAL A 16 5.616 3.713 -6.783 1.00 21.12 H new ATOM 0 HA VAL A 16 4.595 3.474 -4.155 1.00 74.02 H new ATOM 0 HB VAL A 16 6.872 5.193 -5.224 1.00 50.03 H new ATOM 0 HG11 VAL A 16 7.794 5.181 -2.915 1.00 24.12 H new ATOM 0 HG12 VAL A 16 6.223 6.012 -3.011 1.00 24.12 H new ATOM 0 HG13 VAL A 16 6.320 4.365 -2.343 1.00 24.12 H new ATOM 0 HG21 VAL A 16 8.344 3.314 -4.441 1.00 73.54 H new ATOM 0 HG22 VAL A 16 6.892 2.386 -3.996 1.00 73.54 H new ATOM 0 HG23 VAL A 16 7.205 2.786 -5.701 1.00 73.54 H new ATOM 257 N ILE A 17 3.906 6.339 -5.667 1.00 73.35 N ATOM 258 CA ILE A 17 3.008 7.528 -5.574 1.00 43.14 C ATOM 259 C ILE A 17 1.567 7.091 -5.208 1.00 4.00 C ATOM 260 O ILE A 17 0.968 7.631 -4.278 1.00 32.11 O ATOM 261 CB ILE A 17 2.972 8.368 -6.917 1.00 14.34 C ATOM 262 CG1 ILE A 17 4.399 8.873 -7.308 1.00 44.15 C ATOM 263 CG2 ILE A 17 1.979 9.555 -6.820 1.00 63.40 C ATOM 264 CD1 ILE A 17 4.467 9.655 -8.616 1.00 72.24 C ATOM 0 H ILE A 17 4.317 6.199 -6.590 1.00 73.35 H new ATOM 0 HA ILE A 17 3.416 8.166 -4.790 1.00 43.14 H new ATOM 0 HB ILE A 17 2.620 7.702 -7.705 1.00 14.34 H new ATOM 0 HG12 ILE A 17 4.778 9.504 -6.504 1.00 44.15 H new ATOM 0 HG13 ILE A 17 5.066 8.014 -7.380 1.00 44.15 H new ATOM 0 HG21 ILE A 17 1.981 10.109 -7.759 1.00 63.40 H new ATOM 0 HG22 ILE A 17 0.976 9.175 -6.624 1.00 63.40 H new ATOM 0 HG23 ILE A 17 2.281 10.217 -6.008 1.00 63.40 H new ATOM 0 HD11 ILE A 17 5.496 9.963 -8.803 1.00 72.24 H new ATOM 0 HD12 ILE A 17 4.123 9.024 -9.435 1.00 72.24 H new ATOM 0 HD13 ILE A 17 3.831 10.537 -8.546 1.00 72.24 H new ATOM 276 N GLU A 18 1.053 6.080 -5.939 1.00 43.42 N ATOM 277 CA GLU A 18 -0.309 5.527 -5.738 1.00 11.24 C ATOM 278 C GLU A 18 -0.463 4.856 -4.342 1.00 62.41 C ATOM 279 O GLU A 18 -1.524 4.939 -3.707 1.00 25.31 O ATOM 280 CB GLU A 18 -0.620 4.513 -6.872 1.00 42.02 C ATOM 281 CG GLU A 18 -0.545 5.092 -8.309 1.00 13.32 C ATOM 282 CD GLU A 18 -1.631 6.143 -8.616 1.00 44.23 C ATOM 283 OE1 GLU A 18 -2.753 5.755 -9.014 1.00 2.03 O ATOM 284 OE2 GLU A 18 -1.378 7.357 -8.446 1.00 75.45 O ATOM 0 H GLU A 18 1.570 5.621 -6.689 1.00 43.42 H new ATOM 0 HA GLU A 18 -1.024 6.349 -5.774 1.00 11.24 H new ATOM 0 HB2 GLU A 18 0.079 3.680 -6.795 1.00 42.02 H new ATOM 0 HB3 GLU A 18 -1.619 4.107 -6.712 1.00 42.02 H new ATOM 0 HG2 GLU A 18 0.436 5.543 -8.458 1.00 13.32 H new ATOM 0 HG3 GLU A 18 -0.632 4.274 -9.025 1.00 13.32 H new ATOM 291 N LEU A 19 0.617 4.190 -3.891 1.00 22.42 N ATOM 292 CA LEU A 19 0.740 3.638 -2.521 1.00 54.02 C ATOM 293 C LEU A 19 0.698 4.772 -1.452 1.00 52.43 C ATOM 294 O LEU A 19 -0.020 4.664 -0.460 1.00 50.41 O ATOM 295 CB LEU A 19 2.069 2.839 -2.410 1.00 65.25 C ATOM 296 CG LEU A 19 2.159 1.501 -3.208 1.00 25.04 C ATOM 297 CD1 LEU A 19 3.616 1.030 -3.357 1.00 11.34 C ATOM 298 CD2 LEU A 19 1.297 0.400 -2.555 1.00 53.42 C ATOM 0 H LEU A 19 1.439 4.016 -4.470 1.00 22.42 H new ATOM 0 HA LEU A 19 -0.104 2.974 -2.332 1.00 54.02 H new ATOM 0 HB2 LEU A 19 2.882 3.486 -2.740 1.00 65.25 H new ATOM 0 HB3 LEU A 19 2.245 2.618 -1.357 1.00 65.25 H new ATOM 0 HG LEU A 19 1.765 1.694 -4.206 1.00 25.04 H new ATOM 0 HD11 LEU A 19 3.641 0.096 -3.918 1.00 11.34 H new ATOM 0 HD12 LEU A 19 4.191 1.788 -3.889 1.00 11.34 H new ATOM 0 HD13 LEU A 19 4.050 0.872 -2.370 1.00 11.34 H new ATOM 0 HD21 LEU A 19 1.381 -0.519 -3.134 1.00 53.42 H new ATOM 0 HD22 LEU A 19 1.645 0.221 -1.538 1.00 53.42 H new ATOM 0 HD23 LEU A 19 0.255 0.720 -2.531 1.00 53.42 H new ATOM 310 N GLU A 20 1.480 5.860 -1.686 1.00 62.30 N ATOM 311 CA GLU A 20 1.578 7.034 -0.774 1.00 63.44 C ATOM 312 C GLU A 20 0.244 7.799 -0.665 1.00 1.34 C ATOM 313 O GLU A 20 -0.016 8.434 0.352 1.00 72.34 O ATOM 314 CB GLU A 20 2.714 8.006 -1.229 1.00 13.30 C ATOM 315 CG GLU A 20 4.148 7.501 -0.953 1.00 21.44 C ATOM 316 CD GLU A 20 5.239 8.424 -1.520 1.00 22.32 C ATOM 317 OE1 GLU A 20 5.563 8.312 -2.727 1.00 22.34 O ATOM 318 OE2 GLU A 20 5.761 9.284 -0.773 1.00 20.32 O ATOM 0 H GLU A 20 2.064 5.948 -2.518 1.00 62.30 H new ATOM 0 HA GLU A 20 1.820 6.642 0.214 1.00 63.44 H new ATOM 0 HB2 GLU A 20 2.608 8.191 -2.298 1.00 13.30 H new ATOM 0 HB3 GLU A 20 2.578 8.963 -0.725 1.00 13.30 H new ATOM 0 HG2 GLU A 20 4.290 7.402 0.123 1.00 21.44 H new ATOM 0 HG3 GLU A 20 4.264 6.506 -1.383 1.00 21.44 H new ATOM 325 N ARG A 21 -0.561 7.770 -1.741 1.00 61.11 N ATOM 326 CA ARG A 21 -1.946 8.292 -1.730 1.00 62.53 C ATOM 327 C ARG A 21 -2.797 7.555 -0.677 1.00 31.23 C ATOM 328 O ARG A 21 -3.385 8.178 0.211 1.00 62.42 O ATOM 329 CB ARG A 21 -2.593 8.155 -3.134 1.00 43.35 C ATOM 330 CG ARG A 21 -1.936 9.019 -4.224 1.00 31.03 C ATOM 331 CD ARG A 21 -2.524 8.762 -5.621 1.00 71.24 C ATOM 332 NE ARG A 21 -3.957 9.090 -5.708 1.00 12.44 N ATOM 333 CZ ARG A 21 -4.695 8.982 -6.801 1.00 73.14 C ATOM 334 NH1 ARG A 21 -4.206 8.519 -7.918 1.00 50.45 N ATOM 335 NH2 ARG A 21 -5.939 9.328 -6.756 1.00 1.51 N ATOM 0 H ARG A 21 -0.275 7.386 -2.642 1.00 61.11 H new ATOM 0 HA ARG A 21 -1.908 9.349 -1.467 1.00 62.53 H new ATOM 0 HB2 ARG A 21 -2.549 7.110 -3.440 1.00 43.35 H new ATOM 0 HB3 ARG A 21 -3.647 8.422 -3.062 1.00 43.35 H new ATOM 0 HG2 ARG A 21 -2.060 10.072 -3.971 1.00 31.03 H new ATOM 0 HG3 ARG A 21 -0.865 8.819 -4.243 1.00 31.03 H new ATOM 0 HD2 ARG A 21 -1.976 9.353 -6.355 1.00 71.24 H new ATOM 0 HD3 ARG A 21 -2.380 7.714 -5.883 1.00 71.24 H new ATOM 0 HE ARG A 21 -4.416 9.426 -4.861 1.00 12.44 H new ATOM 0 HH11 ARG A 21 -3.229 8.228 -7.965 1.00 50.45 H new ATOM 0 HH12 ARG A 21 -4.800 8.448 -8.744 1.00 50.45 H new ATOM 0 HH21 ARG A 21 -6.340 9.679 -5.886 1.00 1.51 H new ATOM 0 HH22 ARG A 21 -6.520 9.250 -7.590 1.00 1.51 H new ATOM 349 N LYS A 22 -2.801 6.212 -0.768 1.00 43.25 N ATOM 350 CA LYS A 22 -3.574 5.339 0.139 1.00 73.10 C ATOM 351 C LYS A 22 -3.075 5.454 1.602 1.00 42.22 C ATOM 352 O LYS A 22 -3.871 5.433 2.546 1.00 53.11 O ATOM 353 CB LYS A 22 -3.485 3.872 -0.355 1.00 61.50 C ATOM 354 CG LYS A 22 -4.528 2.922 0.264 1.00 40.31 C ATOM 355 CD LYS A 22 -5.969 3.317 -0.113 1.00 12.44 C ATOM 356 CE LYS A 22 -7.029 2.430 0.542 1.00 32.21 C ATOM 357 NZ LYS A 22 -8.389 2.869 0.165 1.00 73.53 N ATOM 0 H LYS A 22 -2.269 5.700 -1.472 1.00 43.25 H new ATOM 0 HA LYS A 22 -4.615 5.663 0.126 1.00 73.10 H new ATOM 0 HB2 LYS A 22 -3.600 3.860 -1.439 1.00 61.50 H new ATOM 0 HB3 LYS A 22 -2.488 3.489 -0.136 1.00 61.50 H new ATOM 0 HG2 LYS A 22 -4.333 1.903 -0.070 1.00 40.31 H new ATOM 0 HG3 LYS A 22 -4.423 2.927 1.349 1.00 40.31 H new ATOM 0 HD2 LYS A 22 -6.142 4.353 0.177 1.00 12.44 H new ATOM 0 HD3 LYS A 22 -6.081 3.266 -1.196 1.00 12.44 H new ATOM 0 HE2 LYS A 22 -6.880 1.394 0.239 1.00 32.21 H new ATOM 0 HE3 LYS A 22 -6.919 2.464 1.626 1.00 32.21 H new ATOM 0 HZ1 LYS A 22 -9.080 2.152 0.463 1.00 73.53 H new ATOM 0 HZ2 LYS A 22 -8.604 3.773 0.633 1.00 73.53 H new ATOM 0 HZ3 LYS A 22 -8.441 2.992 -0.866 1.00 73.53 H new ATOM 371 N PHE A 23 -1.745 5.597 1.749 1.00 15.13 N ATOM 372 CA PHE A 23 -1.066 5.798 3.045 1.00 0.54 C ATOM 373 C PHE A 23 -1.452 7.160 3.675 1.00 74.15 C ATOM 374 O PHE A 23 -1.704 7.253 4.879 1.00 54.41 O ATOM 375 CB PHE A 23 0.469 5.699 2.827 1.00 12.03 C ATOM 376 CG PHE A 23 1.316 5.732 4.103 1.00 64.11 C ATOM 377 CD1 PHE A 23 1.381 4.621 4.946 1.00 25.22 C ATOM 378 CD2 PHE A 23 2.058 6.867 4.457 1.00 20.01 C ATOM 379 CE1 PHE A 23 2.151 4.640 6.093 1.00 34.20 C ATOM 380 CE2 PHE A 23 2.829 6.882 5.605 1.00 23.13 C ATOM 381 CZ PHE A 23 2.876 5.771 6.424 1.00 14.02 C ATOM 0 H PHE A 23 -1.101 5.576 0.959 1.00 15.13 H new ATOM 0 HA PHE A 23 -1.384 5.023 3.742 1.00 0.54 H new ATOM 0 HB2 PHE A 23 0.684 4.774 2.292 1.00 12.03 H new ATOM 0 HB3 PHE A 23 0.781 6.520 2.182 1.00 12.03 H new ATOM 0 HD1 PHE A 23 0.820 3.732 4.697 1.00 25.22 H new ATOM 0 HD2 PHE A 23 2.027 7.742 3.825 1.00 20.01 H new ATOM 0 HE1 PHE A 23 2.187 3.770 6.732 1.00 34.20 H new ATOM 0 HE2 PHE A 23 3.396 7.765 5.862 1.00 23.13 H new ATOM 0 HZ PHE A 23 3.477 5.785 7.321 1.00 14.02 H new ATOM 391 N SER A 24 -1.491 8.210 2.831 1.00 13.31 N ATOM 392 CA SER A 24 -1.885 9.587 3.232 1.00 33.44 C ATOM 393 C SER A 24 -3.336 9.662 3.750 1.00 53.03 C ATOM 394 O SER A 24 -3.653 10.513 4.585 1.00 14.11 O ATOM 395 CB SER A 24 -1.698 10.566 2.046 1.00 11.31 C ATOM 396 OG SER A 24 -2.021 11.899 2.399 1.00 75.13 O ATOM 0 H SER A 24 -1.249 8.132 1.843 1.00 13.31 H new ATOM 0 HA SER A 24 -1.232 9.876 4.055 1.00 33.44 H new ATOM 0 HB2 SER A 24 -0.665 10.523 1.701 1.00 11.31 H new ATOM 0 HB3 SER A 24 -2.326 10.250 1.213 1.00 11.31 H new ATOM 0 HG SER A 24 -1.888 12.484 1.624 1.00 75.13 H new ATOM 402 N HIS A 25 -4.223 8.783 3.243 1.00 24.11 N ATOM 403 CA HIS A 25 -5.602 8.646 3.772 1.00 53.30 C ATOM 404 C HIS A 25 -5.635 7.797 5.074 1.00 34.40 C ATOM 405 O HIS A 25 -6.273 8.184 6.056 1.00 23.43 O ATOM 406 CB HIS A 25 -6.534 8.022 2.694 1.00 64.45 C ATOM 407 CG HIS A 25 -6.890 8.963 1.563 1.00 60.45 C ATOM 408 ND1 HIS A 25 -7.992 9.785 1.591 1.00 53.04 N ATOM 409 CD2 HIS A 25 -6.297 9.201 0.369 1.00 51.13 C ATOM 410 CE1 HIS A 25 -8.057 10.481 0.477 1.00 44.14 C ATOM 411 NE2 HIS A 25 -7.039 10.147 -0.282 1.00 30.42 N ATOM 0 H HIS A 25 -4.012 8.155 2.467 1.00 24.11 H new ATOM 0 HA HIS A 25 -5.963 9.644 4.020 1.00 53.30 H new ATOM 0 HB2 HIS A 25 -6.050 7.139 2.278 1.00 64.45 H new ATOM 0 HB3 HIS A 25 -7.453 7.685 3.175 1.00 64.45 H new ATOM 0 HD2 HIS A 25 -5.400 8.729 -0.002 1.00 51.13 H new ATOM 0 HE1 HIS A 25 -8.819 11.205 0.228 1.00 44.14 H new ATOM 0 HE2 HIS A 25 -6.835 10.530 -1.205 1.00 30.42 H new ATOM 420 N GLN A 26 -4.938 6.645 5.070 1.00 42.32 N ATOM 421 CA GLN A 26 -4.951 5.678 6.200 1.00 33.34 C ATOM 422 C GLN A 26 -3.658 4.815 6.228 1.00 62.31 C ATOM 423 O GLN A 26 -3.126 4.423 5.188 1.00 41.12 O ATOM 424 CB GLN A 26 -6.210 4.779 6.113 1.00 55.43 C ATOM 425 CG GLN A 26 -6.310 3.950 4.818 1.00 51.21 C ATOM 426 CD GLN A 26 -7.584 3.109 4.738 1.00 55.40 C ATOM 427 OE1 GLN A 26 -8.602 3.545 4.222 1.00 23.23 O ATOM 428 NE2 GLN A 26 -7.538 1.907 5.261 1.00 21.41 N ATOM 0 H GLN A 26 -4.350 6.353 4.289 1.00 42.32 H new ATOM 0 HA GLN A 26 -4.983 6.244 7.131 1.00 33.34 H new ATOM 0 HB2 GLN A 26 -6.217 4.101 6.966 1.00 55.43 H new ATOM 0 HB3 GLN A 26 -7.097 5.407 6.198 1.00 55.43 H new ATOM 0 HG2 GLN A 26 -6.271 4.622 3.960 1.00 51.21 H new ATOM 0 HG3 GLN A 26 -5.443 3.293 4.747 1.00 51.21 H new ATOM 0 HE21 GLN A 26 -6.675 1.568 5.685 1.00 21.41 H new ATOM 0 HE22 GLN A 26 -8.366 1.311 5.243 1.00 21.41 H new ATOM 437 N LYS A 27 -3.178 4.522 7.442 1.00 24.23 N ATOM 438 CA LYS A 27 -1.869 3.855 7.679 1.00 40.30 C ATOM 439 C LYS A 27 -1.961 2.315 7.719 1.00 4.25 C ATOM 440 O LYS A 27 -0.932 1.631 7.623 1.00 51.04 O ATOM 441 CB LYS A 27 -1.295 4.387 9.012 1.00 34.41 C ATOM 442 CG LYS A 27 -1.183 5.926 9.066 1.00 64.35 C ATOM 443 CD LYS A 27 -0.302 6.499 7.930 1.00 24.11 C ATOM 444 CE LYS A 27 -0.418 8.023 7.784 1.00 34.22 C ATOM 445 NZ LYS A 27 -0.077 8.733 9.041 1.00 63.12 N ATOM 0 H LYS A 27 -3.682 4.738 8.302 1.00 24.23 H new ATOM 0 HA LYS A 27 -1.215 4.092 6.840 1.00 40.30 H new ATOM 0 HB2 LYS A 27 -1.928 4.048 9.832 1.00 34.41 H new ATOM 0 HB3 LYS A 27 -0.308 3.953 9.172 1.00 34.41 H new ATOM 0 HG2 LYS A 27 -2.180 6.362 9.002 1.00 64.35 H new ATOM 0 HG3 LYS A 27 -0.766 6.223 10.029 1.00 64.35 H new ATOM 0 HD2 LYS A 27 0.739 6.237 8.119 1.00 24.11 H new ATOM 0 HD3 LYS A 27 -0.583 6.028 6.988 1.00 24.11 H new ATOM 0 HE2 LYS A 27 0.243 8.361 6.986 1.00 34.22 H new ATOM 0 HE3 LYS A 27 -1.434 8.282 7.487 1.00 34.22 H new ATOM 0 HZ1 LYS A 27 -0.086 9.759 8.874 1.00 63.12 H new ATOM 0 HZ2 LYS A 27 -0.775 8.495 9.774 1.00 63.12 H new ATOM 0 HZ3 LYS A 27 0.870 8.443 9.358 1.00 63.12 H new ATOM 459 N TYR A 28 -3.178 1.780 7.899 1.00 1.04 N ATOM 460 CA TYR A 28 -3.436 0.320 7.939 1.00 35.23 C ATOM 461 C TYR A 28 -4.640 -0.040 7.054 1.00 53.23 C ATOM 462 O TYR A 28 -5.718 0.547 7.189 1.00 20.53 O ATOM 463 CB TYR A 28 -3.690 -0.154 9.394 1.00 51.35 C ATOM 464 CG TYR A 28 -2.461 -0.063 10.310 1.00 61.22 C ATOM 465 CD1 TYR A 28 -1.402 -0.970 10.177 1.00 73.44 C ATOM 466 CD2 TYR A 28 -2.356 0.911 11.309 1.00 44.42 C ATOM 467 CE1 TYR A 28 -0.297 -0.906 11.002 1.00 12.15 C ATOM 468 CE2 TYR A 28 -1.255 0.973 12.137 1.00 54.00 C ATOM 469 CZ TYR A 28 -0.231 0.065 11.980 1.00 4.11 C ATOM 470 OH TYR A 28 0.865 0.122 12.816 1.00 74.03 O ATOM 0 H TYR A 28 -4.019 2.344 8.022 1.00 1.04 H new ATOM 0 HA TYR A 28 -2.552 -0.189 7.555 1.00 35.23 H new ATOM 0 HB2 TYR A 28 -4.494 0.443 9.824 1.00 51.35 H new ATOM 0 HB3 TYR A 28 -4.037 -1.187 9.372 1.00 51.35 H new ATOM 0 HD1 TYR A 28 -1.451 -1.734 9.415 1.00 73.44 H new ATOM 0 HD2 TYR A 28 -3.153 1.629 11.434 1.00 44.42 H new ATOM 0 HE1 TYR A 28 0.511 -1.612 10.883 1.00 12.15 H new ATOM 0 HE2 TYR A 28 -1.196 1.730 12.905 1.00 54.00 H new ATOM 0 HH TYR A 28 0.756 0.863 13.448 1.00 74.03 H new ATOM 480 N LEU A 29 -4.448 -1.004 6.142 1.00 40.55 N ATOM 481 CA LEU A 29 -5.511 -1.479 5.232 1.00 73.43 C ATOM 482 C LEU A 29 -6.121 -2.803 5.734 1.00 62.42 C ATOM 483 O LEU A 29 -5.399 -3.701 6.168 1.00 42.44 O ATOM 484 CB LEU A 29 -4.933 -1.675 3.807 1.00 62.43 C ATOM 485 CG LEU A 29 -4.243 -0.442 3.151 1.00 63.03 C ATOM 486 CD1 LEU A 29 -3.837 -0.738 1.694 1.00 72.51 C ATOM 487 CD2 LEU A 29 -5.135 0.806 3.245 1.00 33.34 C ATOM 0 H LEU A 29 -3.555 -1.478 6.011 1.00 40.55 H new ATOM 0 HA LEU A 29 -6.300 -0.727 5.207 1.00 73.43 H new ATOM 0 HB2 LEU A 29 -4.209 -2.489 3.843 1.00 62.43 H new ATOM 0 HB3 LEU A 29 -5.743 -1.998 3.154 1.00 62.43 H new ATOM 0 HG LEU A 29 -3.329 -0.236 3.708 1.00 63.03 H new ATOM 0 HD11 LEU A 29 -3.358 0.142 1.264 1.00 72.51 H new ATOM 0 HD12 LEU A 29 -3.141 -1.577 1.673 1.00 72.51 H new ATOM 0 HD13 LEU A 29 -4.724 -0.989 1.113 1.00 72.51 H new ATOM 0 HD21 LEU A 29 -4.628 1.651 2.779 1.00 33.34 H new ATOM 0 HD22 LEU A 29 -6.077 0.619 2.730 1.00 33.34 H new ATOM 0 HD23 LEU A 29 -5.333 1.034 4.292 1.00 33.34 H new ATOM 499 N SER A 30 -7.451 -2.921 5.654 1.00 72.20 N ATOM 500 CA SER A 30 -8.158 -4.192 5.918 1.00 63.03 C ATOM 501 C SER A 30 -8.024 -5.125 4.696 1.00 51.31 C ATOM 502 O SER A 30 -7.498 -4.708 3.660 1.00 31.41 O ATOM 503 CB SER A 30 -9.646 -3.927 6.239 1.00 65.54 C ATOM 504 OG SER A 30 -9.801 -3.130 7.405 1.00 34.04 O ATOM 0 H SER A 30 -8.069 -2.148 5.407 1.00 72.20 H new ATOM 0 HA SER A 30 -7.706 -4.676 6.784 1.00 63.03 H new ATOM 0 HB2 SER A 30 -10.117 -3.428 5.392 1.00 65.54 H new ATOM 0 HB3 SER A 30 -10.163 -4.877 6.377 1.00 65.54 H new ATOM 0 HG SER A 30 -10.755 -2.982 7.576 1.00 34.04 H new ATOM 510 N ALA A 31 -8.512 -6.377 4.820 1.00 21.35 N ATOM 511 CA ALA A 31 -8.442 -7.387 3.729 1.00 74.30 C ATOM 512 C ALA A 31 -8.966 -6.871 2.337 1.00 43.42 C ATOM 513 O ALA A 31 -8.254 -7.037 1.341 1.00 13.11 O ATOM 514 CB ALA A 31 -9.136 -8.691 4.156 1.00 21.04 C ATOM 0 H ALA A 31 -8.963 -6.720 5.668 1.00 21.35 H new ATOM 0 HA ALA A 31 -7.383 -7.589 3.568 1.00 74.30 H new ATOM 0 HB1 ALA A 31 -9.075 -9.418 3.346 1.00 21.04 H new ATOM 0 HB2 ALA A 31 -8.643 -9.092 5.042 1.00 21.04 H new ATOM 0 HB3 ALA A 31 -10.183 -8.489 4.384 1.00 21.04 H new ATOM 520 N PRO A 32 -10.187 -6.219 2.228 1.00 43.23 N ATOM 521 CA PRO A 32 -10.670 -5.663 0.928 1.00 22.22 C ATOM 522 C PRO A 32 -9.753 -4.551 0.327 1.00 34.03 C ATOM 523 O PRO A 32 -9.383 -4.625 -0.839 1.00 43.03 O ATOM 524 CB PRO A 32 -12.082 -5.113 1.273 1.00 5.32 C ATOM 525 CG PRO A 32 -12.063 -4.906 2.759 1.00 2.55 C ATOM 526 CD PRO A 32 -11.204 -6.015 3.306 1.00 70.04 C ATOM 0 HA PRO A 32 -10.672 -6.426 0.150 1.00 22.22 H new ATOM 0 HB2 PRO A 32 -12.282 -4.180 0.747 1.00 5.32 H new ATOM 0 HB3 PRO A 32 -12.862 -5.817 0.982 1.00 5.32 H new ATOM 0 HG2 PRO A 32 -11.653 -3.929 3.014 1.00 2.55 H new ATOM 0 HG3 PRO A 32 -13.070 -4.948 3.174 1.00 2.55 H new ATOM 0 HD2 PRO A 32 -10.739 -5.736 4.251 1.00 70.04 H new ATOM 0 HD3 PRO A 32 -11.783 -6.920 3.491 1.00 70.04 H new ATOM 534 N GLU A 33 -9.386 -3.539 1.146 1.00 21.20 N ATOM 535 CA GLU A 33 -8.636 -2.333 0.680 1.00 64.31 C ATOM 536 C GLU A 33 -7.162 -2.641 0.328 1.00 71.43 C ATOM 537 O GLU A 33 -6.590 -2.021 -0.575 1.00 22.34 O ATOM 538 CB GLU A 33 -8.719 -1.220 1.766 1.00 22.44 C ATOM 539 CG GLU A 33 -10.153 -0.705 2.034 1.00 35.24 C ATOM 540 CD GLU A 33 -10.781 0.021 0.824 1.00 44.23 C ATOM 541 OE1 GLU A 33 -11.371 -0.648 -0.055 1.00 31.22 O ATOM 542 OE2 GLU A 33 -10.673 1.262 0.744 1.00 4.25 O ATOM 0 H GLU A 33 -9.596 -3.528 2.144 1.00 21.20 H new ATOM 0 HA GLU A 33 -9.106 -1.989 -0.242 1.00 64.31 H new ATOM 0 HB2 GLU A 33 -8.302 -1.604 2.697 1.00 22.44 H new ATOM 0 HB3 GLU A 33 -8.094 -0.381 1.460 1.00 22.44 H new ATOM 0 HG2 GLU A 33 -10.787 -1.547 2.312 1.00 35.24 H new ATOM 0 HG3 GLU A 33 -10.134 -0.025 2.886 1.00 35.24 H new ATOM 549 N ARG A 34 -6.564 -3.593 1.059 1.00 60.44 N ATOM 550 CA ARG A 34 -5.181 -4.063 0.816 1.00 74.21 C ATOM 551 C ARG A 34 -5.097 -4.849 -0.514 1.00 60.04 C ATOM 552 O ARG A 34 -4.185 -4.637 -1.322 1.00 43.32 O ATOM 553 CB ARG A 34 -4.732 -4.940 2.011 1.00 12.11 C ATOM 554 CG ARG A 34 -3.262 -5.398 1.982 1.00 42.52 C ATOM 555 CD ARG A 34 -2.911 -6.250 3.214 1.00 20.04 C ATOM 556 NE ARG A 34 -3.817 -7.406 3.349 1.00 2.41 N ATOM 557 CZ ARG A 34 -4.360 -7.831 4.473 1.00 41.34 C ATOM 558 NH1 ARG A 34 -4.104 -7.249 5.607 1.00 72.33 N ATOM 559 NH2 ARG A 34 -5.181 -8.829 4.443 1.00 51.30 N ATOM 0 H ARG A 34 -7.022 -4.064 1.839 1.00 60.44 H new ATOM 0 HA ARG A 34 -4.513 -3.206 0.730 1.00 74.21 H new ATOM 0 HB2 ARG A 34 -4.903 -4.383 2.932 1.00 12.11 H new ATOM 0 HB3 ARG A 34 -5.369 -5.824 2.050 1.00 12.11 H new ATOM 0 HG2 ARG A 34 -3.078 -5.974 1.075 1.00 42.52 H new ATOM 0 HG3 ARG A 34 -2.609 -4.526 1.944 1.00 42.52 H new ATOM 0 HD2 ARG A 34 -1.882 -6.601 3.134 1.00 20.04 H new ATOM 0 HD3 ARG A 34 -2.969 -5.634 4.112 1.00 20.04 H new ATOM 0 HE ARG A 34 -4.043 -7.922 2.499 1.00 2.41 H new ATOM 0 HH11 ARG A 34 -3.473 -6.448 5.638 1.00 72.33 H new ATOM 0 HH12 ARG A 34 -4.534 -7.593 6.465 1.00 72.33 H new ATOM 0 HH21 ARG A 34 -5.403 -9.280 3.556 1.00 51.30 H new ATOM 0 HH22 ARG A 34 -5.606 -9.166 5.307 1.00 51.30 H new ATOM 573 N ALA A 35 -6.097 -5.734 -0.721 1.00 2.13 N ATOM 574 CA ALA A 35 -6.252 -6.523 -1.960 1.00 31.52 C ATOM 575 C ALA A 35 -6.574 -5.621 -3.169 1.00 54.32 C ATOM 576 O ALA A 35 -6.118 -5.888 -4.282 1.00 15.01 O ATOM 577 CB ALA A 35 -7.351 -7.581 -1.777 1.00 62.43 C ATOM 0 H ALA A 35 -6.822 -5.921 -0.029 1.00 2.13 H new ATOM 0 HA ALA A 35 -5.304 -7.021 -2.162 1.00 31.52 H new ATOM 0 HB1 ALA A 35 -7.458 -8.157 -2.696 1.00 62.43 H new ATOM 0 HB2 ALA A 35 -7.081 -8.249 -0.959 1.00 62.43 H new ATOM 0 HB3 ALA A 35 -8.295 -7.088 -1.546 1.00 62.43 H new ATOM 583 N HIS A 36 -7.355 -4.552 -2.918 1.00 52.51 N ATOM 584 CA HIS A 36 -7.740 -3.563 -3.939 1.00 24.33 C ATOM 585 C HIS A 36 -6.515 -2.759 -4.428 1.00 53.33 C ATOM 586 O HIS A 36 -6.297 -2.626 -5.625 1.00 32.40 O ATOM 587 CB HIS A 36 -8.821 -2.607 -3.379 1.00 64.54 C ATOM 588 CG HIS A 36 -9.382 -1.642 -4.395 1.00 31.55 C ATOM 589 ND1 HIS A 36 -10.383 -1.978 -5.282 1.00 3.31 N ATOM 590 CD2 HIS A 36 -9.061 -0.355 -4.679 1.00 4.13 C ATOM 591 CE1 HIS A 36 -10.648 -0.949 -6.058 1.00 41.21 C ATOM 592 NE2 HIS A 36 -9.862 0.046 -5.712 1.00 41.15 N ATOM 0 H HIS A 36 -7.738 -4.351 -1.994 1.00 52.51 H new ATOM 0 HA HIS A 36 -8.151 -4.102 -4.792 1.00 24.33 H new ATOM 0 HB2 HIS A 36 -9.638 -3.201 -2.969 1.00 64.54 H new ATOM 0 HB3 HIS A 36 -8.394 -2.039 -2.552 1.00 64.54 H new ATOM 0 HD2 HIS A 36 -8.311 0.242 -4.181 1.00 4.13 H new ATOM 0 HE1 HIS A 36 -11.386 -0.926 -6.846 1.00 41.21 H new ATOM 0 HE2 HIS A 36 -9.851 0.970 -6.145 1.00 41.15 H new ATOM 601 N LEU A 37 -5.724 -2.234 -3.481 1.00 61.21 N ATOM 602 CA LEU A 37 -4.511 -1.446 -3.800 1.00 70.44 C ATOM 603 C LEU A 37 -3.454 -2.332 -4.511 1.00 65.25 C ATOM 604 O LEU A 37 -2.765 -1.886 -5.442 1.00 14.51 O ATOM 605 CB LEU A 37 -3.929 -0.825 -2.502 1.00 41.00 C ATOM 606 CG LEU A 37 -2.698 0.121 -2.688 1.00 44.44 C ATOM 607 CD1 LEU A 37 -3.045 1.369 -3.529 1.00 41.32 C ATOM 608 CD2 LEU A 37 -2.093 0.512 -1.329 1.00 32.03 C ATOM 0 H LEU A 37 -5.899 -2.338 -2.481 1.00 61.21 H new ATOM 0 HA LEU A 37 -4.783 -0.640 -4.481 1.00 70.44 H new ATOM 0 HB2 LEU A 37 -4.721 -0.265 -2.004 1.00 41.00 H new ATOM 0 HB3 LEU A 37 -3.642 -1.635 -1.832 1.00 41.00 H new ATOM 0 HG LEU A 37 -1.945 -0.436 -3.246 1.00 44.44 H new ATOM 0 HD11 LEU A 37 -2.160 1.996 -3.631 1.00 41.32 H new ATOM 0 HD12 LEU A 37 -3.386 1.059 -4.517 1.00 41.32 H new ATOM 0 HD13 LEU A 37 -3.834 1.934 -3.033 1.00 41.32 H new ATOM 0 HD21 LEU A 37 -1.239 1.170 -1.487 1.00 32.03 H new ATOM 0 HD22 LEU A 37 -2.844 1.029 -0.732 1.00 32.03 H new ATOM 0 HD23 LEU A 37 -1.767 -0.386 -0.804 1.00 32.03 H new ATOM 620 N ALA A 38 -3.372 -3.605 -4.068 1.00 73.02 N ATOM 621 CA ALA A 38 -2.464 -4.612 -4.645 1.00 13.24 C ATOM 622 C ALA A 38 -2.795 -4.949 -6.125 1.00 23.45 C ATOM 623 O ALA A 38 -1.907 -4.903 -6.964 1.00 13.01 O ATOM 624 CB ALA A 38 -2.482 -5.879 -3.783 1.00 30.31 C ATOM 0 H ALA A 38 -3.937 -3.961 -3.297 1.00 73.02 H new ATOM 0 HA ALA A 38 -1.462 -4.183 -4.647 1.00 13.24 H new ATOM 0 HB1 ALA A 38 -1.809 -6.621 -4.213 1.00 30.31 H new ATOM 0 HB2 ALA A 38 -2.155 -5.636 -2.772 1.00 30.31 H new ATOM 0 HB3 ALA A 38 -3.494 -6.282 -3.750 1.00 30.31 H new ATOM 630 N LYS A 39 -4.074 -5.282 -6.439 1.00 35.12 N ATOM 631 CA LYS A 39 -4.503 -5.640 -7.830 1.00 13.51 C ATOM 632 C LYS A 39 -4.316 -4.459 -8.820 1.00 3.04 C ATOM 633 O LYS A 39 -3.924 -4.668 -9.976 1.00 74.52 O ATOM 634 CB LYS A 39 -5.978 -6.155 -7.871 1.00 41.23 C ATOM 635 CG LYS A 39 -7.041 -5.147 -7.372 1.00 71.03 C ATOM 636 CD LYS A 39 -8.502 -5.595 -7.629 1.00 70.14 C ATOM 637 CE LYS A 39 -8.845 -5.648 -9.129 1.00 11.15 C ATOM 638 NZ LYS A 39 -10.292 -5.911 -9.365 1.00 14.52 N ATOM 0 H LYS A 39 -4.829 -5.312 -5.754 1.00 35.12 H new ATOM 0 HA LYS A 39 -3.851 -6.453 -8.150 1.00 13.51 H new ATOM 0 HB2 LYS A 39 -6.220 -6.436 -8.896 1.00 41.23 H new ATOM 0 HB3 LYS A 39 -6.047 -7.060 -7.268 1.00 41.23 H new ATOM 0 HG2 LYS A 39 -6.903 -4.988 -6.302 1.00 71.03 H new ATOM 0 HG3 LYS A 39 -6.875 -4.187 -7.861 1.00 71.03 H new ATOM 0 HD2 LYS A 39 -8.660 -6.579 -7.188 1.00 70.14 H new ATOM 0 HD3 LYS A 39 -9.183 -4.908 -7.127 1.00 70.14 H new ATOM 0 HE2 LYS A 39 -8.568 -4.704 -9.597 1.00 11.15 H new ATOM 0 HE3 LYS A 39 -8.253 -6.427 -9.608 1.00 11.15 H new ATOM 0 HZ1 LYS A 39 -10.478 -5.938 -10.388 1.00 14.52 H new ATOM 0 HZ2 LYS A 39 -10.552 -6.824 -8.941 1.00 14.52 H new ATOM 0 HZ3 LYS A 39 -10.858 -5.154 -8.931 1.00 14.52 H new ATOM 652 N ASN A 40 -4.593 -3.229 -8.342 1.00 4.10 N ATOM 653 CA ASN A 40 -4.363 -1.977 -9.104 1.00 32.41 C ATOM 654 C ASN A 40 -2.887 -1.848 -9.564 1.00 13.05 C ATOM 655 O ASN A 40 -2.604 -1.535 -10.724 1.00 54.54 O ATOM 656 CB ASN A 40 -4.771 -0.743 -8.247 1.00 34.13 C ATOM 657 CG ASN A 40 -6.286 -0.610 -8.036 1.00 11.15 C ATOM 658 OD1 ASN A 40 -7.036 -1.582 -8.103 1.00 24.32 O ATOM 659 ND2 ASN A 40 -6.756 0.592 -7.754 1.00 30.11 N ATOM 0 H ASN A 40 -4.984 -3.072 -7.413 1.00 4.10 H new ATOM 0 HA ASN A 40 -4.985 -2.014 -9.998 1.00 32.41 H new ATOM 0 HB2 ASN A 40 -4.282 -0.810 -7.275 1.00 34.13 H new ATOM 0 HB3 ASN A 40 -4.400 0.161 -8.729 1.00 34.13 H new ATOM 0 HD21 ASN A 40 -7.754 0.723 -7.588 1.00 30.11 H new ATOM 0 HD22 ASN A 40 -6.121 1.389 -7.702 1.00 30.11 H new ATOM 666 N LEU A 41 -1.958 -2.141 -8.647 1.00 43.13 N ATOM 667 CA LEU A 41 -0.502 -1.976 -8.877 1.00 42.45 C ATOM 668 C LEU A 41 0.206 -3.335 -9.135 1.00 33.14 C ATOM 669 O LEU A 41 1.438 -3.396 -9.185 1.00 40.34 O ATOM 670 CB LEU A 41 0.099 -1.235 -7.654 1.00 54.32 C ATOM 671 CG LEU A 41 -0.500 0.186 -7.382 1.00 42.32 C ATOM 672 CD1 LEU A 41 0.013 0.779 -6.059 1.00 75.04 C ATOM 673 CD2 LEU A 41 -0.230 1.135 -8.572 1.00 71.21 C ATOM 0 H LEU A 41 -2.186 -2.500 -7.720 1.00 43.13 H new ATOM 0 HA LEU A 41 -0.341 -1.386 -9.779 1.00 42.45 H new ATOM 0 HB2 LEU A 41 -0.048 -1.851 -6.767 1.00 54.32 H new ATOM 0 HB3 LEU A 41 1.175 -1.138 -7.800 1.00 54.32 H new ATOM 0 HG LEU A 41 -1.580 0.074 -7.281 1.00 42.32 H new ATOM 0 HD11 LEU A 41 -0.426 1.765 -5.908 1.00 75.04 H new ATOM 0 HD12 LEU A 41 -0.269 0.125 -5.234 1.00 75.04 H new ATOM 0 HD13 LEU A 41 1.099 0.867 -6.097 1.00 75.04 H new ATOM 0 HD21 LEU A 41 -0.656 2.116 -8.359 1.00 71.21 H new ATOM 0 HD22 LEU A 41 0.845 1.231 -8.724 1.00 71.21 H new ATOM 0 HD23 LEU A 41 -0.689 0.728 -9.473 1.00 71.21 H new ATOM 685 N LYS A 42 -0.588 -4.420 -9.329 1.00 74.33 N ATOM 686 CA LYS A 42 -0.090 -5.800 -9.581 1.00 1.34 C ATOM 687 C LYS A 42 0.887 -6.318 -8.481 1.00 54.35 C ATOM 688 O LYS A 42 1.668 -7.249 -8.708 1.00 25.32 O ATOM 689 CB LYS A 42 0.524 -5.923 -11.013 1.00 62.11 C ATOM 690 CG LYS A 42 -0.504 -5.920 -12.171 1.00 31.10 C ATOM 691 CD LYS A 42 -1.266 -4.581 -12.345 1.00 14.44 C ATOM 692 CE LYS A 42 -2.225 -4.595 -13.543 1.00 43.22 C ATOM 693 NZ LYS A 42 -2.935 -3.299 -13.701 1.00 75.14 N ATOM 0 H LYS A 42 -1.606 -4.361 -9.315 1.00 74.33 H new ATOM 0 HA LYS A 42 -0.959 -6.455 -9.528 1.00 1.34 H new ATOM 0 HB2 LYS A 42 1.221 -5.099 -11.165 1.00 62.11 H new ATOM 0 HB3 LYS A 42 1.104 -6.845 -11.065 1.00 62.11 H new ATOM 0 HG2 LYS A 42 0.014 -6.153 -13.101 1.00 31.10 H new ATOM 0 HG3 LYS A 42 -1.228 -6.717 -12.001 1.00 31.10 H new ATOM 0 HD2 LYS A 42 -1.829 -4.368 -11.437 1.00 14.44 H new ATOM 0 HD3 LYS A 42 -0.546 -3.772 -12.471 1.00 14.44 H new ATOM 0 HE2 LYS A 42 -1.666 -4.816 -14.452 1.00 43.22 H new ATOM 0 HE3 LYS A 42 -2.954 -5.395 -13.415 1.00 43.22 H new ATOM 0 HZ1 LYS A 42 -3.573 -3.350 -14.521 1.00 75.14 H new ATOM 0 HZ2 LYS A 42 -3.489 -3.100 -12.844 1.00 75.14 H new ATOM 0 HZ3 LYS A 42 -2.241 -2.539 -13.849 1.00 75.14 H new ATOM 707 N LEU A 43 0.796 -5.723 -7.279 1.00 21.21 N ATOM 708 CA LEU A 43 1.521 -6.176 -6.074 1.00 30.45 C ATOM 709 C LEU A 43 0.699 -7.259 -5.343 1.00 42.31 C ATOM 710 O LEU A 43 -0.414 -7.596 -5.758 1.00 33.41 O ATOM 711 CB LEU A 43 1.767 -4.959 -5.137 1.00 41.21 C ATOM 712 CG LEU A 43 2.649 -3.820 -5.726 1.00 30.42 C ATOM 713 CD1 LEU A 43 2.663 -2.582 -4.807 1.00 13.14 C ATOM 714 CD2 LEU A 43 4.080 -4.323 -6.027 1.00 42.01 C ATOM 0 H LEU A 43 0.211 -4.904 -7.113 1.00 21.21 H new ATOM 0 HA LEU A 43 2.480 -6.606 -6.363 1.00 30.45 H new ATOM 0 HB2 LEU A 43 0.801 -4.538 -4.858 1.00 41.21 H new ATOM 0 HB3 LEU A 43 2.235 -5.318 -4.220 1.00 41.21 H new ATOM 0 HG LEU A 43 2.203 -3.512 -6.672 1.00 30.42 H new ATOM 0 HD11 LEU A 43 3.289 -1.807 -5.250 1.00 13.14 H new ATOM 0 HD12 LEU A 43 1.647 -2.205 -4.689 1.00 13.14 H new ATOM 0 HD13 LEU A 43 3.063 -2.858 -3.831 1.00 13.14 H new ATOM 0 HD21 LEU A 43 4.674 -3.506 -6.437 1.00 42.01 H new ATOM 0 HD22 LEU A 43 4.541 -4.680 -5.106 1.00 42.01 H new ATOM 0 HD23 LEU A 43 4.035 -5.138 -6.750 1.00 42.01 H new ATOM 726 N THR A 44 1.240 -7.796 -4.249 1.00 71.04 N ATOM 727 CA THR A 44 0.502 -8.729 -3.361 1.00 24.42 C ATOM 728 C THR A 44 0.208 -8.053 -2.018 1.00 0.22 C ATOM 729 O THR A 44 0.845 -7.053 -1.665 1.00 20.14 O ATOM 730 CB THR A 44 1.281 -10.064 -3.112 1.00 11.10 C ATOM 731 OG1 THR A 44 2.534 -9.799 -2.459 1.00 75.55 O ATOM 732 CG2 THR A 44 1.523 -10.832 -4.424 1.00 61.44 C ATOM 0 H THR A 44 2.195 -7.606 -3.945 1.00 71.04 H new ATOM 0 HA THR A 44 -0.429 -8.981 -3.868 1.00 24.42 H new ATOM 0 HB THR A 44 0.664 -10.689 -2.465 1.00 11.10 H new ATOM 0 HG1 THR A 44 3.172 -9.438 -3.110 1.00 75.55 H new ATOM 0 HG21 THR A 44 2.066 -11.753 -4.212 1.00 61.44 H new ATOM 0 HG22 THR A 44 0.566 -11.074 -4.886 1.00 61.44 H new ATOM 0 HG23 THR A 44 2.109 -10.214 -5.105 1.00 61.44 H new ATOM 740 N GLU A 45 -0.767 -8.611 -1.281 1.00 62.34 N ATOM 741 CA GLU A 45 -1.166 -8.118 0.057 1.00 52.42 C ATOM 742 C GLU A 45 0.027 -8.050 1.044 1.00 45.01 C ATOM 743 O GLU A 45 0.085 -7.146 1.872 1.00 65.53 O ATOM 744 CB GLU A 45 -2.287 -9.011 0.626 1.00 11.04 C ATOM 745 CG GLU A 45 -3.594 -8.955 -0.179 1.00 74.52 C ATOM 746 CD GLU A 45 -4.699 -9.819 0.434 1.00 24.54 C ATOM 747 OE1 GLU A 45 -5.245 -9.428 1.490 1.00 33.41 O ATOM 748 OE2 GLU A 45 -5.024 -10.890 -0.128 1.00 74.10 O ATOM 0 H GLU A 45 -1.305 -9.419 -1.593 1.00 62.34 H new ATOM 0 HA GLU A 45 -1.533 -7.099 -0.063 1.00 52.42 H new ATOM 0 HB2 GLU A 45 -1.936 -10.042 0.659 1.00 11.04 H new ATOM 0 HB3 GLU A 45 -2.491 -8.711 1.654 1.00 11.04 H new ATOM 0 HG2 GLU A 45 -3.936 -7.922 -0.238 1.00 74.52 H new ATOM 0 HG3 GLU A 45 -3.403 -9.286 -1.200 1.00 74.52 H new ATOM 755 N THR A 46 0.967 -9.009 0.932 1.00 72.44 N ATOM 756 CA THR A 46 2.211 -9.023 1.736 1.00 1.53 C ATOM 757 C THR A 46 3.093 -7.787 1.436 1.00 63.41 C ATOM 758 O THR A 46 3.507 -7.085 2.353 1.00 64.33 O ATOM 759 CB THR A 46 3.034 -10.333 1.473 1.00 12.00 C ATOM 760 OG1 THR A 46 2.193 -11.485 1.682 1.00 61.22 O ATOM 761 CG2 THR A 46 4.264 -10.451 2.392 1.00 14.04 C ATOM 0 H THR A 46 0.889 -9.794 0.285 1.00 72.44 H new ATOM 0 HA THR A 46 1.916 -8.992 2.785 1.00 1.53 H new ATOM 0 HB THR A 46 3.384 -10.287 0.442 1.00 12.00 H new ATOM 0 HG1 THR A 46 2.709 -12.301 1.515 1.00 61.22 H new ATOM 0 HG21 THR A 46 4.798 -11.375 2.169 1.00 14.04 H new ATOM 0 HG22 THR A 46 4.925 -9.601 2.226 1.00 14.04 H new ATOM 0 HG23 THR A 46 3.941 -10.461 3.433 1.00 14.04 H new ATOM 769 N GLN A 47 3.338 -7.526 0.132 1.00 24.34 N ATOM 770 CA GLN A 47 4.171 -6.388 -0.338 1.00 13.32 C ATOM 771 C GLN A 47 3.589 -5.024 0.109 1.00 71.11 C ATOM 772 O GLN A 47 4.307 -4.179 0.646 1.00 11.34 O ATOM 773 CB GLN A 47 4.289 -6.430 -1.888 1.00 3.43 C ATOM 774 CG GLN A 47 4.995 -7.686 -2.450 1.00 35.24 C ATOM 775 CD GLN A 47 4.939 -7.774 -3.979 1.00 11.31 C ATOM 776 OE1 GLN A 47 4.017 -8.340 -4.540 1.00 25.21 O ATOM 777 NE2 GLN A 47 5.905 -7.213 -4.658 1.00 15.20 N ATOM 0 H GLN A 47 2.965 -8.097 -0.627 1.00 24.34 H new ATOM 0 HA GLN A 47 5.159 -6.489 0.112 1.00 13.32 H new ATOM 0 HB2 GLN A 47 3.288 -6.370 -2.316 1.00 3.43 H new ATOM 0 HB3 GLN A 47 4.832 -5.545 -2.221 1.00 3.43 H new ATOM 0 HG2 GLN A 47 6.037 -7.683 -2.130 1.00 35.24 H new ATOM 0 HG3 GLN A 47 4.533 -8.576 -2.024 1.00 35.24 H new ATOM 0 HE21 GLN A 47 6.667 -6.744 -4.168 1.00 15.20 H new ATOM 0 HE22 GLN A 47 5.896 -7.244 -5.677 1.00 15.20 H new ATOM 786 N VAL A 48 2.271 -4.848 -0.121 1.00 54.41 N ATOM 787 CA VAL A 48 1.510 -3.638 0.276 1.00 53.11 C ATOM 788 C VAL A 48 1.535 -3.404 1.815 1.00 11.31 C ATOM 789 O VAL A 48 1.855 -2.313 2.270 1.00 70.03 O ATOM 790 CB VAL A 48 0.019 -3.746 -0.233 1.00 51.21 C ATOM 791 CG1 VAL A 48 -0.878 -2.609 0.315 1.00 24.42 C ATOM 792 CG2 VAL A 48 -0.029 -3.786 -1.780 1.00 42.40 C ATOM 0 H VAL A 48 1.697 -5.547 -0.592 1.00 54.41 H new ATOM 0 HA VAL A 48 1.995 -2.780 -0.190 1.00 53.11 H new ATOM 0 HB VAL A 48 -0.383 -4.682 0.156 1.00 51.21 H new ATOM 0 HG11 VAL A 48 -1.892 -2.730 -0.065 1.00 24.42 H new ATOM 0 HG12 VAL A 48 -0.892 -2.649 1.404 1.00 24.42 H new ATOM 0 HG13 VAL A 48 -0.482 -1.646 -0.008 1.00 24.42 H new ATOM 0 HG21 VAL A 48 -1.065 -3.861 -2.110 1.00 42.40 H new ATOM 0 HG22 VAL A 48 0.415 -2.875 -2.181 1.00 42.40 H new ATOM 0 HG23 VAL A 48 0.529 -4.651 -2.139 1.00 42.40 H new ATOM 802 N LYS A 49 1.217 -4.459 2.591 1.00 30.41 N ATOM 803 CA LYS A 49 1.139 -4.398 4.074 1.00 23.14 C ATOM 804 C LYS A 49 2.508 -4.048 4.710 1.00 44.53 C ATOM 805 O LYS A 49 2.600 -3.173 5.582 1.00 42.31 O ATOM 806 CB LYS A 49 0.638 -5.754 4.619 1.00 71.22 C ATOM 807 CG LYS A 49 0.429 -5.814 6.148 1.00 43.40 C ATOM 808 CD LYS A 49 -0.010 -7.219 6.622 1.00 55.44 C ATOM 809 CE LYS A 49 1.034 -8.302 6.298 1.00 34.43 C ATOM 810 NZ LYS A 49 0.567 -9.660 6.684 1.00 23.02 N ATOM 0 H LYS A 49 1.006 -5.382 2.211 1.00 30.41 H new ATOM 0 HA LYS A 49 0.440 -3.606 4.342 1.00 23.14 H new ATOM 0 HB2 LYS A 49 -0.305 -5.997 4.130 1.00 71.22 H new ATOM 0 HB3 LYS A 49 1.352 -6.527 4.336 1.00 71.22 H new ATOM 0 HG2 LYS A 49 1.355 -5.535 6.651 1.00 43.40 H new ATOM 0 HG3 LYS A 49 -0.324 -5.082 6.439 1.00 43.40 H new ATOM 0 HD2 LYS A 49 -0.185 -7.198 7.698 1.00 55.44 H new ATOM 0 HD3 LYS A 49 -0.957 -7.479 6.150 1.00 55.44 H new ATOM 0 HE2 LYS A 49 1.255 -8.285 5.231 1.00 34.43 H new ATOM 0 HE3 LYS A 49 1.964 -8.077 6.820 1.00 34.43 H new ATOM 0 HZ1 LYS A 49 1.300 -10.359 6.448 1.00 23.02 H new ATOM 0 HZ2 LYS A 49 0.380 -9.685 7.707 1.00 23.02 H new ATOM 0 HZ3 LYS A 49 -0.306 -9.887 6.167 1.00 23.02 H new ATOM 824 N ILE A 50 3.559 -4.756 4.251 1.00 65.42 N ATOM 825 CA ILE A 50 4.947 -4.511 4.668 1.00 24.04 C ATOM 826 C ILE A 50 5.399 -3.083 4.283 1.00 74.13 C ATOM 827 O ILE A 50 6.089 -2.437 5.066 1.00 41.21 O ATOM 828 CB ILE A 50 5.927 -5.599 4.067 1.00 71.55 C ATOM 829 CG1 ILE A 50 5.658 -6.989 4.733 1.00 15.31 C ATOM 830 CG2 ILE A 50 7.414 -5.199 4.210 1.00 61.04 C ATOM 831 CD1 ILE A 50 6.557 -8.116 4.247 1.00 63.34 C ATOM 0 H ILE A 50 3.465 -5.516 3.578 1.00 65.42 H new ATOM 0 HA ILE A 50 4.986 -4.594 5.754 1.00 24.04 H new ATOM 0 HB ILE A 50 5.724 -5.668 2.998 1.00 71.55 H new ATOM 0 HG12 ILE A 50 5.777 -6.888 5.812 1.00 15.31 H new ATOM 0 HG13 ILE A 50 4.620 -7.268 4.552 1.00 15.31 H new ATOM 0 HG21 ILE A 50 8.043 -5.979 3.782 1.00 61.04 H new ATOM 0 HG22 ILE A 50 7.591 -4.261 3.684 1.00 61.04 H new ATOM 0 HG23 ILE A 50 7.657 -5.074 5.265 1.00 61.04 H new ATOM 0 HD11 ILE A 50 6.296 -9.039 4.765 1.00 63.34 H new ATOM 0 HD12 ILE A 50 6.423 -8.252 3.174 1.00 63.34 H new ATOM 0 HD13 ILE A 50 7.598 -7.866 4.453 1.00 63.34 H new ATOM 843 N TRP A 51 4.985 -2.595 3.091 1.00 51.45 N ATOM 844 CA TRP A 51 5.281 -1.211 2.646 1.00 61.52 C ATOM 845 C TRP A 51 4.723 -0.184 3.658 1.00 43.52 C ATOM 846 O TRP A 51 5.482 0.613 4.186 1.00 61.54 O ATOM 847 CB TRP A 51 4.718 -0.948 1.224 1.00 41.52 C ATOM 848 CG TRP A 51 5.132 0.387 0.626 1.00 74.11 C ATOM 849 CD1 TRP A 51 6.273 0.658 -0.074 1.00 34.12 C ATOM 850 CD2 TRP A 51 4.420 1.625 0.699 1.00 20.21 C ATOM 851 NE1 TRP A 51 6.302 1.974 -0.448 1.00 13.31 N ATOM 852 CE2 TRP A 51 5.183 2.590 0.022 1.00 40.14 C ATOM 853 CE3 TRP A 51 3.221 2.009 1.284 1.00 42.23 C ATOM 854 CZ2 TRP A 51 4.774 3.910 -0.095 1.00 52.45 C ATOM 855 CZ3 TRP A 51 2.813 3.314 1.174 1.00 73.21 C ATOM 856 CH2 TRP A 51 3.589 4.254 0.492 1.00 53.31 C ATOM 0 H TRP A 51 4.444 -3.139 2.419 1.00 51.45 H new ATOM 0 HA TRP A 51 6.364 -1.095 2.601 1.00 61.52 H new ATOM 0 HB2 TRP A 51 5.048 -1.748 0.561 1.00 41.52 H new ATOM 0 HB3 TRP A 51 3.630 -0.994 1.262 1.00 41.52 H new ATOM 0 HD1 TRP A 51 7.043 -0.064 -0.300 1.00 34.12 H new ATOM 0 HE1 TRP A 51 7.041 2.420 -0.990 1.00 13.31 H new ATOM 0 HE3 TRP A 51 2.618 1.290 1.818 1.00 42.23 H new ATOM 0 HZ2 TRP A 51 5.368 4.637 -0.629 1.00 52.45 H new ATOM 0 HZ3 TRP A 51 1.878 3.619 1.621 1.00 73.21 H new ATOM 0 HH2 TRP A 51 3.245 5.276 0.427 1.00 53.31 H new ATOM 867 N PHE A 52 3.399 -0.253 3.933 1.00 25.44 N ATOM 868 CA PHE A 52 2.720 0.596 4.959 1.00 1.21 C ATOM 869 C PHE A 52 3.426 0.544 6.338 1.00 22.34 C ATOM 870 O PHE A 52 3.558 1.572 7.011 1.00 0.23 O ATOM 871 CB PHE A 52 1.218 0.190 5.098 1.00 5.12 C ATOM 872 CG PHE A 52 0.304 0.776 4.011 1.00 2.21 C ATOM 873 CD1 PHE A 52 0.480 0.449 2.670 1.00 11.13 C ATOM 874 CD2 PHE A 52 -0.710 1.683 4.328 1.00 33.44 C ATOM 875 CE1 PHE A 52 -0.317 0.998 1.690 1.00 35.31 C ATOM 876 CE2 PHE A 52 -1.513 2.225 3.347 1.00 34.30 C ATOM 877 CZ PHE A 52 -1.310 1.890 2.028 1.00 61.12 C ATOM 0 H PHE A 52 2.767 -0.895 3.455 1.00 25.44 H new ATOM 0 HA PHE A 52 2.782 1.627 4.609 1.00 1.21 H new ATOM 0 HB2 PHE A 52 1.143 -0.897 5.072 1.00 5.12 H new ATOM 0 HB3 PHE A 52 0.855 0.512 6.074 1.00 5.12 H new ATOM 0 HD1 PHE A 52 1.256 -0.249 2.392 1.00 11.13 H new ATOM 0 HD2 PHE A 52 -0.868 1.964 5.359 1.00 33.44 H new ATOM 0 HE1 PHE A 52 -0.163 0.729 0.656 1.00 35.31 H new ATOM 0 HE2 PHE A 52 -2.302 2.913 3.614 1.00 34.30 H new ATOM 0 HZ PHE A 52 -1.929 2.326 1.258 1.00 61.12 H new ATOM 887 N GLN A 53 3.891 -0.661 6.732 1.00 4.31 N ATOM 888 CA GLN A 53 4.667 -0.863 7.976 1.00 25.25 C ATOM 889 C GLN A 53 6.018 -0.092 7.937 1.00 32.40 C ATOM 890 O GLN A 53 6.341 0.643 8.869 1.00 61.31 O ATOM 891 CB GLN A 53 4.929 -2.375 8.215 1.00 30.34 C ATOM 892 CG GLN A 53 5.613 -2.704 9.568 1.00 52.54 C ATOM 893 CD GLN A 53 6.056 -4.167 9.725 1.00 10.11 C ATOM 894 OE1 GLN A 53 7.034 -4.453 10.408 1.00 2.23 O ATOM 895 NE2 GLN A 53 5.355 -5.108 9.115 1.00 73.43 N ATOM 0 H GLN A 53 3.740 -1.518 6.200 1.00 4.31 H new ATOM 0 HA GLN A 53 4.073 -0.467 8.800 1.00 25.25 H new ATOM 0 HB2 GLN A 53 3.979 -2.908 8.163 1.00 30.34 H new ATOM 0 HB3 GLN A 53 5.552 -2.755 7.406 1.00 30.34 H new ATOM 0 HG2 GLN A 53 6.485 -2.060 9.685 1.00 52.54 H new ATOM 0 HG3 GLN A 53 4.925 -2.458 10.377 1.00 52.54 H new ATOM 0 HE21 GLN A 53 4.544 -4.855 8.550 1.00 73.43 H new ATOM 0 HE22 GLN A 53 5.625 -6.087 9.209 1.00 73.43 H new ATOM 904 N ASN A 54 6.785 -0.251 6.832 1.00 53.05 N ATOM 905 CA ASN A 54 8.106 0.406 6.657 1.00 11.00 C ATOM 906 C ASN A 54 7.983 1.943 6.598 1.00 55.52 C ATOM 907 O ASN A 54 8.803 2.647 7.173 1.00 14.21 O ATOM 908 CB ASN A 54 8.844 -0.109 5.389 1.00 4.22 C ATOM 909 CG ASN A 54 9.559 -1.444 5.608 1.00 71.13 C ATOM 910 OD1 ASN A 54 10.686 -1.483 6.064 1.00 11.52 O ATOM 911 ND2 ASN A 54 8.941 -2.540 5.246 1.00 60.22 N ATOM 0 H ASN A 54 6.510 -0.834 6.041 1.00 53.05 H new ATOM 0 HA ASN A 54 8.695 0.140 7.535 1.00 11.00 H new ATOM 0 HB2 ASN A 54 8.125 -0.218 4.577 1.00 4.22 H new ATOM 0 HB3 ASN A 54 9.572 0.638 5.072 1.00 4.22 H new ATOM 0 HD21 ASN A 54 9.405 -3.443 5.345 1.00 60.22 H new ATOM 0 HD22 ASN A 54 7.996 -2.491 4.865 1.00 60.22 H new ATOM 918 N ARG A 55 6.967 2.452 5.890 1.00 12.33 N ATOM 919 CA ARG A 55 6.712 3.905 5.802 1.00 43.21 C ATOM 920 C ARG A 55 6.393 4.506 7.176 1.00 55.04 C ATOM 921 O ARG A 55 6.890 5.579 7.494 1.00 3.02 O ATOM 922 CB ARG A 55 5.583 4.209 4.801 1.00 3.43 C ATOM 923 CG ARG A 55 5.810 3.641 3.397 1.00 75.00 C ATOM 924 CD ARG A 55 7.173 3.996 2.783 1.00 44.34 C ATOM 925 NE ARG A 55 7.351 5.450 2.617 1.00 20.35 N ATOM 926 CZ ARG A 55 8.278 6.018 1.873 1.00 3.21 C ATOM 927 NH1 ARG A 55 9.121 5.302 1.190 1.00 64.13 N ATOM 928 NH2 ARG A 55 8.355 7.311 1.823 1.00 70.33 N ATOM 0 H ARG A 55 6.303 1.881 5.366 1.00 12.33 H new ATOM 0 HA ARG A 55 7.627 4.373 5.439 1.00 43.21 H new ATOM 0 HB2 ARG A 55 4.648 3.809 5.194 1.00 3.43 H new ATOM 0 HB3 ARG A 55 5.461 5.290 4.727 1.00 3.43 H new ATOM 0 HG2 ARG A 55 5.714 2.556 3.437 1.00 75.00 H new ATOM 0 HG3 ARG A 55 5.022 4.006 2.738 1.00 75.00 H new ATOM 0 HD2 ARG A 55 7.968 3.605 3.418 1.00 44.34 H new ATOM 0 HD3 ARG A 55 7.270 3.507 1.814 1.00 44.34 H new ATOM 0 HE ARG A 55 6.707 6.063 3.117 1.00 20.35 H new ATOM 0 HH11 ARG A 55 9.071 4.284 1.225 1.00 64.13 H new ATOM 0 HH12 ARG A 55 9.832 5.758 0.619 1.00 64.13 H new ATOM 0 HH21 ARG A 55 7.700 7.882 2.358 1.00 70.33 H new ATOM 0 HH22 ARG A 55 9.070 7.757 1.249 1.00 70.33 H new ATOM 942 N ARG A 56 5.596 3.780 7.995 1.00 34.02 N ATOM 943 CA ARG A 56 5.344 4.155 9.408 1.00 20.50 C ATOM 944 C ARG A 56 6.649 4.136 10.229 1.00 65.11 C ATOM 945 O ARG A 56 6.877 5.011 11.054 1.00 51.41 O ATOM 946 CB ARG A 56 4.294 3.215 10.056 1.00 54.21 C ATOM 947 CG ARG A 56 2.852 3.425 9.557 1.00 42.11 C ATOM 948 CD ARG A 56 1.847 2.557 10.329 1.00 21.51 C ATOM 949 NE ARG A 56 1.956 2.750 11.795 1.00 21.35 N ATOM 950 CZ ARG A 56 1.281 3.626 12.519 1.00 21.43 C ATOM 951 NH1 ARG A 56 0.453 4.466 11.968 1.00 15.21 N ATOM 952 NH2 ARG A 56 1.465 3.673 13.795 1.00 52.42 N ATOM 0 H ARG A 56 5.115 2.930 7.701 1.00 34.02 H new ATOM 0 HA ARG A 56 4.948 5.171 9.411 1.00 20.50 H new ATOM 0 HB2 ARG A 56 4.584 2.182 9.865 1.00 54.21 H new ATOM 0 HB3 ARG A 56 4.315 3.358 11.136 1.00 54.21 H new ATOM 0 HG2 ARG A 56 2.581 4.475 9.662 1.00 42.11 H new ATOM 0 HG3 ARG A 56 2.797 3.187 8.495 1.00 42.11 H new ATOM 0 HD2 ARG A 56 0.835 2.800 10.006 1.00 21.51 H new ATOM 0 HD3 ARG A 56 2.015 1.507 10.088 1.00 21.51 H new ATOM 0 HE ARG A 56 2.614 2.150 12.292 1.00 21.35 H new ATOM 0 HH11 ARG A 56 0.314 4.457 10.958 1.00 15.21 H new ATOM 0 HH12 ARG A 56 -0.057 5.133 12.547 1.00 15.21 H new ATOM 0 HH21 ARG A 56 2.128 3.037 14.238 1.00 52.42 H new ATOM 0 HH22 ARG A 56 0.948 4.346 14.360 1.00 52.42 H new ATOM 966 N TYR A 57 7.502 3.129 9.962 1.00 12.35 N ATOM 967 CA TYR A 57 8.848 3.010 10.566 1.00 54.14 C ATOM 968 C TYR A 57 9.759 4.202 10.151 1.00 33.11 C ATOM 969 O TYR A 57 10.622 4.627 10.917 1.00 43.14 O ATOM 970 CB TYR A 57 9.469 1.644 10.164 1.00 53.33 C ATOM 971 CG TYR A 57 10.887 1.367 10.697 1.00 45.41 C ATOM 972 CD1 TYR A 57 11.110 1.087 12.052 1.00 21.01 C ATOM 973 CD2 TYR A 57 11.996 1.366 9.841 1.00 2.11 C ATOM 974 CE1 TYR A 57 12.381 0.820 12.524 1.00 3.23 C ATOM 975 CE2 TYR A 57 13.263 1.100 10.313 1.00 61.51 C ATOM 976 CZ TYR A 57 13.455 0.832 11.651 1.00 24.33 C ATOM 977 OH TYR A 57 14.729 0.572 12.114 1.00 64.00 O ATOM 0 H TYR A 57 7.278 2.370 9.318 1.00 12.35 H new ATOM 0 HA TYR A 57 8.760 3.049 11.652 1.00 54.14 H new ATOM 0 HB2 TYR A 57 8.809 0.850 10.513 1.00 53.33 H new ATOM 0 HB3 TYR A 57 9.493 1.584 9.076 1.00 53.33 H new ATOM 0 HD1 TYR A 57 10.276 1.080 12.738 1.00 21.01 H new ATOM 0 HD2 TYR A 57 11.855 1.578 8.791 1.00 2.11 H new ATOM 0 HE1 TYR A 57 12.536 0.603 13.571 1.00 3.23 H new ATOM 0 HE2 TYR A 57 14.104 1.102 9.635 1.00 61.51 H new ATOM 0 HH TYR A 57 14.794 0.831 13.057 1.00 64.00 H new ATOM 987 N LYS A 58 9.510 4.760 8.952 1.00 31.05 N ATOM 988 CA LYS A 58 10.265 5.914 8.408 1.00 50.43 C ATOM 989 C LYS A 58 9.681 7.276 8.875 1.00 14.12 C ATOM 990 O LYS A 58 10.400 8.285 8.887 1.00 41.33 O ATOM 991 CB LYS A 58 10.288 5.836 6.857 1.00 32.52 C ATOM 992 CG LYS A 58 11.066 4.623 6.302 1.00 62.43 C ATOM 993 CD LYS A 58 11.003 4.497 4.761 1.00 5.33 C ATOM 994 CE LYS A 58 11.814 3.294 4.242 1.00 31.51 C ATOM 995 NZ LYS A 58 13.252 3.382 4.624 1.00 51.33 N ATOM 0 H LYS A 58 8.777 4.425 8.327 1.00 31.05 H new ATOM 0 HA LYS A 58 11.282 5.858 8.795 1.00 50.43 H new ATOM 0 HB2 LYS A 58 9.262 5.796 6.490 1.00 32.52 H new ATOM 0 HB3 LYS A 58 10.732 6.751 6.464 1.00 32.52 H new ATOM 0 HG2 LYS A 58 12.109 4.700 6.609 1.00 62.43 H new ATOM 0 HG3 LYS A 58 10.668 3.712 6.749 1.00 62.43 H new ATOM 0 HD2 LYS A 58 9.964 4.394 4.449 1.00 5.33 H new ATOM 0 HD3 LYS A 58 11.383 5.412 4.307 1.00 5.33 H new ATOM 0 HE2 LYS A 58 11.389 2.372 4.639 1.00 31.51 H new ATOM 0 HE3 LYS A 58 11.730 3.242 3.157 1.00 31.51 H new ATOM 0 HZ1 LYS A 58 13.794 2.662 4.105 1.00 51.33 H new ATOM 0 HZ2 LYS A 58 13.617 4.327 4.388 1.00 51.33 H new ATOM 0 HZ3 LYS A 58 13.350 3.219 5.646 1.00 51.33 H new ATOM 1009 N THR A 59 8.385 7.312 9.272 1.00 23.31 N ATOM 1010 CA THR A 59 7.713 8.573 9.714 1.00 62.41 C ATOM 1011 C THR A 59 8.121 8.966 11.155 1.00 22.35 C ATOM 1012 O THR A 59 8.851 8.232 11.823 1.00 15.33 O ATOM 1013 CB THR A 59 6.141 8.492 9.622 1.00 12.52 C ATOM 1014 OG1 THR A 59 5.633 7.405 10.407 1.00 61.43 O ATOM 1015 CG2 THR A 59 5.650 8.355 8.171 1.00 40.02 C ATOM 0 H THR A 59 7.782 6.490 9.297 1.00 23.31 H new ATOM 0 HA THR A 59 8.054 9.342 9.021 1.00 62.41 H new ATOM 0 HB THR A 59 5.759 9.432 10.021 1.00 12.52 H new ATOM 0 HG1 THR A 59 6.348 6.753 10.565 1.00 61.43 H new ATOM 0 HG21 THR A 59 4.561 8.303 8.159 1.00 40.02 H new ATOM 0 HG22 THR A 59 5.979 9.219 7.593 1.00 40.02 H new ATOM 0 HG23 THR A 59 6.062 7.446 7.732 1.00 40.02 H new ATOM 1023 N LYS A 60 7.631 10.135 11.624 1.00 1.13 N ATOM 1024 CA LYS A 60 7.994 10.690 12.955 1.00 70.45 C ATOM 1025 C LYS A 60 7.439 9.827 14.124 1.00 30.01 C ATOM 1026 O LYS A 60 8.068 9.735 15.185 1.00 4.12 O ATOM 1027 CB LYS A 60 7.520 12.168 13.075 1.00 11.13 C ATOM 1028 CG LYS A 60 8.024 13.103 11.943 1.00 43.15 C ATOM 1029 CD LYS A 60 9.574 13.242 11.856 1.00 34.53 C ATOM 1030 CE LYS A 60 10.181 14.226 12.882 1.00 32.40 C ATOM 1031 NZ LYS A 60 10.030 13.777 14.296 1.00 13.31 N ATOM 0 H LYS A 60 6.979 10.718 11.100 1.00 1.13 H new ATOM 0 HA LYS A 60 9.081 10.664 13.035 1.00 70.45 H new ATOM 0 HB2 LYS A 60 6.430 12.186 13.085 1.00 11.13 H new ATOM 0 HB3 LYS A 60 7.854 12.566 14.033 1.00 11.13 H new ATOM 0 HG2 LYS A 60 7.652 12.729 10.989 1.00 43.15 H new ATOM 0 HG3 LYS A 60 7.591 14.093 12.088 1.00 43.15 H new ATOM 0 HD2 LYS A 60 10.024 12.260 12.001 1.00 34.53 H new ATOM 0 HD3 LYS A 60 9.842 13.570 10.852 1.00 34.53 H new ATOM 0 HE2 LYS A 60 11.240 14.360 12.663 1.00 32.40 H new ATOM 0 HE3 LYS A 60 9.705 15.200 12.765 1.00 32.40 H new ATOM 0 HZ1 LYS A 60 10.842 14.109 14.854 1.00 13.31 H new ATOM 0 HZ2 LYS A 60 9.153 14.170 14.693 1.00 13.31 H new ATOM 0 HZ3 LYS A 60 9.989 12.738 14.328 1.00 13.31 H new ATOM 1045 N ARG A 61 6.259 9.208 13.930 1.00 24.02 N ATOM 1046 CA ARG A 61 5.720 8.188 14.857 1.00 44.35 C ATOM 1047 C ARG A 61 5.910 6.780 14.252 1.00 42.44 C ATOM 1048 O ARG A 61 5.302 6.439 13.229 1.00 22.22 O ATOM 1049 CB ARG A 61 4.231 8.450 15.187 1.00 64.22 C ATOM 1050 CG ARG A 61 3.974 9.735 16.005 1.00 23.45 C ATOM 1051 CD ARG A 61 2.496 9.881 16.407 1.00 15.14 C ATOM 1052 NE ARG A 61 1.607 9.855 15.230 1.00 1.44 N ATOM 1053 CZ ARG A 61 0.385 9.357 15.200 1.00 33.54 C ATOM 1054 NH1 ARG A 61 -0.163 8.830 16.257 1.00 32.23 N ATOM 1055 NH2 ARG A 61 -0.284 9.393 14.102 1.00 25.11 N ATOM 0 H ARG A 61 5.653 9.398 13.131 1.00 24.02 H new ATOM 0 HA ARG A 61 6.273 8.250 15.794 1.00 44.35 H new ATOM 0 HB2 ARG A 61 3.670 8.510 14.254 1.00 64.22 H new ATOM 0 HB3 ARG A 61 3.839 7.597 15.741 1.00 64.22 H new ATOM 0 HG2 ARG A 61 4.593 9.723 16.902 1.00 23.45 H new ATOM 0 HG3 ARG A 61 4.277 10.603 15.420 1.00 23.45 H new ATOM 0 HD2 ARG A 61 2.222 9.075 17.088 1.00 15.14 H new ATOM 0 HD3 ARG A 61 2.356 10.817 16.948 1.00 15.14 H new ATOM 0 HE ARG A 61 1.968 10.257 14.365 1.00 1.44 H new ATOM 0 HH11 ARG A 61 0.354 8.795 17.136 1.00 32.23 H new ATOM 0 HH12 ARG A 61 -1.109 8.452 16.206 1.00 32.23 H new ATOM 0 HH21 ARG A 61 0.131 9.804 13.265 1.00 25.11 H new ATOM 0 HH22 ARG A 61 -1.229 9.011 14.068 1.00 25.11 H new ATOM 1069 N LYS A 62 6.748 5.974 14.918 1.00 51.32 N ATOM 1070 CA LYS A 62 7.182 4.656 14.432 1.00 53.41 C ATOM 1071 C LYS A 62 7.318 3.642 15.584 1.00 22.41 C ATOM 1072 O LYS A 62 7.019 3.950 16.742 1.00 32.23 O ATOM 1073 CB LYS A 62 8.541 4.776 13.670 1.00 5.15 C ATOM 1074 CG LYS A 62 9.760 5.306 14.473 1.00 43.35 C ATOM 1075 CD LYS A 62 9.751 6.840 14.684 1.00 32.45 C ATOM 1076 CE LYS A 62 11.015 7.358 15.385 1.00 71.22 C ATOM 1077 NZ LYS A 62 12.244 7.044 14.607 1.00 63.10 N ATOM 0 H LYS A 62 7.149 6.222 15.822 1.00 51.32 H new ATOM 0 HA LYS A 62 6.415 4.291 13.749 1.00 53.41 H new ATOM 0 HB2 LYS A 62 8.797 3.792 13.278 1.00 5.15 H new ATOM 0 HB3 LYS A 62 8.391 5.431 12.812 1.00 5.15 H new ATOM 0 HG2 LYS A 62 9.783 4.815 15.446 1.00 43.35 H new ATOM 0 HG3 LYS A 62 10.676 5.026 13.952 1.00 43.35 H new ATOM 0 HD2 LYS A 62 9.651 7.333 13.717 1.00 32.45 H new ATOM 0 HD3 LYS A 62 8.877 7.115 15.274 1.00 32.45 H new ATOM 0 HE2 LYS A 62 10.938 8.436 15.524 1.00 71.22 H new ATOM 0 HE3 LYS A 62 11.089 6.913 16.377 1.00 71.22 H new ATOM 0 HZ1 LYS A 62 13.040 7.602 14.976 1.00 63.10 H new ATOM 0 HZ2 LYS A 62 12.461 6.031 14.695 1.00 63.10 H new ATOM 0 HZ3 LYS A 62 12.091 7.279 13.606 1.00 63.10 H new ATOM 1091 N GLN A 63 7.754 2.417 15.232 1.00 13.12 N ATOM 1092 CA GLN A 63 8.133 1.371 16.203 1.00 15.10 C ATOM 1093 C GLN A 63 9.420 1.752 16.983 1.00 22.13 C ATOM 1094 O GLN A 63 10.123 2.707 16.636 1.00 74.24 O ATOM 1095 CB GLN A 63 8.333 0.024 15.463 1.00 55.40 C ATOM 1096 CG GLN A 63 7.048 -0.560 14.833 1.00 64.22 C ATOM 1097 CD GLN A 63 7.304 -1.790 13.962 1.00 72.45 C ATOM 1098 OE1 GLN A 63 8.357 -1.928 13.351 1.00 40.24 O ATOM 1099 NE2 GLN A 63 6.345 -2.681 13.883 1.00 31.45 N ATOM 0 H GLN A 63 7.854 2.123 14.260 1.00 13.12 H new ATOM 0 HA GLN A 63 7.327 1.274 16.930 1.00 15.10 H new ATOM 0 HB2 GLN A 63 9.076 0.162 14.678 1.00 55.40 H new ATOM 0 HB3 GLN A 63 8.742 -0.704 16.164 1.00 55.40 H new ATOM 0 HG2 GLN A 63 6.351 -0.825 15.628 1.00 64.22 H new ATOM 0 HG3 GLN A 63 6.566 0.209 14.230 1.00 64.22 H new ATOM 0 HE21 GLN A 63 5.477 -2.544 14.401 1.00 31.45 H new ATOM 0 HE22 GLN A 63 6.467 -3.511 13.303 1.00 31.45 H new ATOM 1108 N LEU A 64 9.723 0.962 18.028 1.00 15.03 N ATOM 1109 CA LEU A 64 10.886 1.192 18.927 1.00 53.41 C ATOM 1110 C LEU A 64 12.253 1.112 18.183 1.00 61.50 C ATOM 1111 O LEU A 64 13.226 1.734 18.622 1.00 52.51 O ATOM 1112 CB LEU A 64 10.836 0.164 20.101 1.00 51.14 C ATOM 1113 CG LEU A 64 11.988 0.240 21.165 1.00 65.43 C ATOM 1114 CD1 LEU A 64 12.088 1.643 21.807 1.00 21.40 C ATOM 1115 CD2 LEU A 64 11.833 -0.865 22.237 1.00 50.10 C ATOM 0 H LEU A 64 9.172 0.142 18.280 1.00 15.03 H new ATOM 0 HA LEU A 64 10.811 2.208 19.315 1.00 53.41 H new ATOM 0 HB2 LEU A 64 9.886 0.289 20.621 1.00 51.14 H new ATOM 0 HB3 LEU A 64 10.835 -0.839 19.673 1.00 51.14 H new ATOM 0 HG LEU A 64 12.927 0.063 20.640 1.00 65.43 H new ATOM 0 HD11 LEU A 64 12.897 1.652 22.537 1.00 21.40 H new ATOM 0 HD12 LEU A 64 12.289 2.384 21.033 1.00 21.40 H new ATOM 0 HD13 LEU A 64 11.148 1.884 22.304 1.00 21.40 H new ATOM 0 HD21 LEU A 64 12.645 -0.787 22.960 1.00 50.10 H new ATOM 0 HD22 LEU A 64 10.878 -0.744 22.749 1.00 50.10 H new ATOM 0 HD23 LEU A 64 11.866 -1.844 21.758 1.00 50.10 H new ATOM 1127 N SER A 65 12.286 0.369 17.055 1.00 54.14 N ATOM 1128 CA SER A 65 13.518 0.114 16.251 1.00 13.15 C ATOM 1129 C SER A 65 14.527 -0.742 17.058 1.00 23.53 C ATOM 1130 O SER A 65 15.747 -0.607 16.927 1.00 61.44 O ATOM 1131 CB SER A 65 14.164 1.445 15.748 1.00 10.50 C ATOM 1132 OG SER A 65 15.258 1.221 14.870 1.00 32.41 O ATOM 0 H SER A 65 11.455 -0.078 16.667 1.00 54.14 H new ATOM 0 HA SER A 65 13.230 -0.451 15.365 1.00 13.15 H new ATOM 0 HB2 SER A 65 13.408 2.041 15.237 1.00 10.50 H new ATOM 0 HB3 SER A 65 14.503 2.027 16.605 1.00 10.50 H new ATOM 0 HG SER A 65 15.772 0.446 15.179 1.00 32.41 H new ATOM 1138 N SER A 66 13.988 -1.685 17.864 1.00 54.12 N ATOM 1139 CA SER A 66 14.793 -2.596 18.727 1.00 33.32 C ATOM 1140 C SER A 66 15.400 -3.785 17.941 1.00 11.51 C ATOM 1141 O SER A 66 15.913 -4.734 18.543 1.00 4.25 O ATOM 1142 CB SER A 66 13.919 -3.119 19.890 1.00 23.10 C ATOM 1143 OG SER A 66 12.799 -3.859 19.416 1.00 3.32 O ATOM 0 H SER A 66 12.983 -1.840 17.938 1.00 54.12 H new ATOM 0 HA SER A 66 15.629 -2.016 19.118 1.00 33.32 H new ATOM 0 HB2 SER A 66 14.522 -3.750 20.543 1.00 23.10 H new ATOM 0 HB3 SER A 66 13.572 -2.278 20.491 1.00 23.10 H new ATOM 0 HG SER A 66 12.270 -4.176 20.178 1.00 3.32 H new ATOM 1149 N GLU A 67 15.338 -3.719 16.603 1.00 1.22 N ATOM 1150 CA GLU A 67 15.920 -4.732 15.711 1.00 45.45 C ATOM 1151 C GLU A 67 17.466 -4.575 15.679 1.00 20.10 C ATOM 1152 O GLU A 67 18.012 -3.810 14.873 1.00 41.25 O ATOM 1153 CB GLU A 67 15.309 -4.581 14.291 1.00 33.30 C ATOM 1154 CG GLU A 67 13.766 -4.487 14.273 1.00 31.51 C ATOM 1155 CD GLU A 67 13.181 -4.334 12.860 1.00 14.34 C ATOM 1156 OE1 GLU A 67 13.128 -3.192 12.343 1.00 62.50 O ATOM 1157 OE2 GLU A 67 12.783 -5.355 12.257 1.00 14.21 O ATOM 0 H GLU A 67 14.879 -2.955 16.106 1.00 1.22 H new ATOM 0 HA GLU A 67 15.689 -5.731 16.080 1.00 45.45 H new ATOM 0 HB2 GLU A 67 15.722 -3.687 13.823 1.00 33.30 H new ATOM 0 HB3 GLU A 67 15.617 -5.431 13.682 1.00 33.30 H new ATOM 0 HG2 GLU A 67 13.349 -5.382 14.736 1.00 31.51 H new ATOM 0 HG3 GLU A 67 13.454 -3.638 14.881 1.00 31.51 H new ATOM 1164 N LEU A 68 18.151 -5.278 16.594 1.00 62.52 N ATOM 1165 CA LEU A 68 19.612 -5.137 16.816 1.00 71.01 C ATOM 1166 C LEU A 68 20.437 -6.105 15.931 1.00 33.43 C ATOM 1167 O LEU A 68 19.986 -7.214 15.621 1.00 50.14 O ATOM 1168 CB LEU A 68 19.922 -5.379 18.322 1.00 71.34 C ATOM 1169 CG LEU A 68 19.152 -4.468 19.333 1.00 35.32 C ATOM 1170 CD1 LEU A 68 19.483 -4.837 20.793 1.00 52.44 C ATOM 1171 CD2 LEU A 68 19.409 -2.970 19.055 1.00 11.50 C ATOM 0 H LEU A 68 17.712 -5.965 17.207 1.00 62.52 H new ATOM 0 HA LEU A 68 19.904 -4.126 16.531 1.00 71.01 H new ATOM 0 HB2 LEU A 68 19.697 -6.420 18.557 1.00 71.34 H new ATOM 0 HB3 LEU A 68 20.992 -5.240 18.480 1.00 71.34 H new ATOM 0 HG LEU A 68 18.087 -4.648 19.186 1.00 35.32 H new ATOM 0 HD11 LEU A 68 18.930 -4.183 21.468 1.00 52.44 H new ATOM 0 HD12 LEU A 68 19.201 -5.873 20.979 1.00 52.44 H new ATOM 0 HD13 LEU A 68 20.552 -4.716 20.966 1.00 52.44 H new ATOM 0 HD21 LEU A 68 18.858 -2.366 19.776 1.00 11.50 H new ATOM 0 HD22 LEU A 68 20.475 -2.761 19.145 1.00 11.50 H new ATOM 0 HD23 LEU A 68 19.075 -2.725 18.047 1.00 11.50 H new ATOM 1183 N GLY A 69 21.653 -5.674 15.548 1.00 62.22 N ATOM 1184 CA GLY A 69 22.569 -6.483 14.719 1.00 50.21 C ATOM 1185 C GLY A 69 22.565 -6.078 13.247 1.00 25.21 C ATOM 1186 O GLY A 69 21.976 -6.754 12.395 1.00 43.11 O ATOM 0 H GLY A 69 22.028 -4.760 15.802 1.00 62.22 H new ATOM 0 HA2 GLY A 69 23.582 -6.390 15.112 1.00 50.21 H new ATOM 0 HA3 GLY A 69 22.290 -7.534 14.801 1.00 50.21 H new TER 1190 GLY A 69