USER MOD reduce.3.24.130724 H: found=0, std=0, add=419, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 411 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 39 HIS :FLIP no HE2:sc= -0.15 X(o=-0.52,f=-0.15) USER MOD Set 1.2: A 40 HIS :FLIP no HD1:sc=0.000433 X(o=-0.51,f=-0.15) USER MOD Set 2.1: A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 54 THR OG1 : rot -150:sc= -0.908 USER MOD Set 3.1: A 11 ASN : amide:sc= -1.68 K(o=-2,f=-2.7!) USER MOD Set 3.2: A 28 SER OG : rot 37:sc= -0.278 USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 6:sc= 0.0659 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 HIS : no HD1:sc= -0.187 X(o=-0.19,f=0) USER MOD Single : A 12 THR OG1 : rot -75:sc= 0.434 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 118:sc= 1.71 USER MOD Single : A 17 LYS NZ :NH3+ 154:sc= 0.1 (180deg=0.00163) USER MOD Single : A 20 LYS NZ :NH3+ -142:sc= 0.286 (180deg=-0.0627) USER MOD Single : A 21 ASN : amide:sc= -1.76 K(o=-1.8,f=-6!) USER MOD Single : A 22 HIS : no HD1:sc= -1.11 X(o=-1.1,f=-1.1) USER MOD Single : A 25 ASN :FLIP amide:sc= -0.0085 F(o=-1.9!,f=-0.0085) USER MOD Single : A 31 ASN :FLIP amide:sc= -0.478 F(o=-1.4,f=-0.48) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 HIS :FLIP no HD1:sc= -0.172 F(o=-1.7,f=-0.17) USER MOD Single : A 47 HIS : no HD1:sc= -0.191 X(o=-0.19,f=-0.22) USER MOD Single : A 48 LYS NZ :NH3+ 162:sc= 0.0729 (180deg=0.00211) USER MOD Single : A 53 GLN : amide:sc= 0.376 K(o=0.38,f=-2.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 2.746 -2.021 1.244 1.00 24.45 N ATOM 2 CA LYS A 1 3.709 -1.480 0.292 1.00 20.24 C ATOM 3 C LYS A 1 4.527 -2.597 -0.349 1.00 14.21 C ATOM 4 O LYS A 1 4.999 -3.505 0.335 1.00 72.32 O ATOM 5 CB LYS A 1 4.641 -0.486 0.988 1.00 5.10 C ATOM 6 CG LYS A 1 4.534 0.929 0.447 1.00 13.55 C ATOM 7 CD LYS A 1 5.508 1.166 -0.695 1.00 33.14 C ATOM 8 CE LYS A 1 4.798 1.174 -2.040 1.00 11.43 C ATOM 9 NZ LYS A 1 5.657 1.741 -3.116 1.00 73.25 N ATOM 0 H1 LYS A 1 2.201 -1.243 1.667 1.00 24.45 H new ATOM 0 H2 LYS A 1 2.098 -2.669 0.752 1.00 24.45 H new ATOM 0 H3 LYS A 1 3.250 -2.537 1.993 1.00 24.45 H new ATOM 0 HA LYS A 1 3.156 -0.963 -0.492 1.00 20.24 H new ATOM 0 HB2 LYS A 1 4.417 -0.476 2.055 1.00 5.10 H new ATOM 0 HB3 LYS A 1 5.670 -0.830 0.882 1.00 5.10 H new ATOM 0 HG2 LYS A 1 3.516 1.111 0.102 1.00 13.55 H new ATOM 0 HG3 LYS A 1 4.731 1.641 1.248 1.00 13.55 H new ATOM 0 HD2 LYS A 1 6.020 2.117 -0.547 1.00 33.14 H new ATOM 0 HD3 LYS A 1 6.272 0.389 -0.690 1.00 33.14 H new ATOM 0 HE2 LYS A 1 4.509 0.157 -2.304 1.00 11.43 H new ATOM 0 HE3 LYS A 1 3.880 1.757 -1.963 1.00 11.43 H new ATOM 0 HZ1 LYS A 1 5.138 1.729 -4.017 1.00 73.25 H new ATOM 0 HZ2 LYS A 1 5.913 2.720 -2.876 1.00 73.25 H new ATOM 0 HZ3 LYS A 1 6.521 1.170 -3.207 1.00 73.25 H new ATOM 23 N PHE A 2 4.691 -2.522 -1.665 1.00 63.15 N ATOM 24 CA PHE A 2 5.453 -3.527 -2.399 1.00 14.41 C ATOM 25 C PHE A 2 6.855 -3.018 -2.722 1.00 15.23 C ATOM 26 O PHE A 2 7.663 -3.728 -3.318 1.00 33.41 O ATOM 27 CB PHE A 2 4.725 -3.906 -3.691 1.00 4.24 C ATOM 28 CG PHE A 2 5.015 -2.979 -4.836 1.00 44.51 C ATOM 29 CD1 PHE A 2 4.157 -1.932 -5.131 1.00 45.55 C ATOM 30 CD2 PHE A 2 6.146 -3.154 -5.618 1.00 32.41 C ATOM 31 CE1 PHE A 2 4.422 -1.076 -6.185 1.00 35.23 C ATOM 32 CE2 PHE A 2 6.415 -2.302 -6.672 1.00 23.11 C ATOM 33 CZ PHE A 2 5.552 -1.263 -6.957 1.00 15.55 C ATOM 0 H PHE A 2 4.307 -1.776 -2.246 1.00 63.15 H new ATOM 0 HA PHE A 2 5.543 -4.411 -1.768 1.00 14.41 H new ATOM 0 HB2 PHE A 2 5.008 -4.920 -3.974 1.00 4.24 H new ATOM 0 HB3 PHE A 2 3.651 -3.915 -3.504 1.00 4.24 H new ATOM 0 HD1 PHE A 2 3.271 -1.782 -4.531 1.00 45.55 H new ATOM 0 HD2 PHE A 2 6.825 -3.966 -5.401 1.00 32.41 H new ATOM 0 HE1 PHE A 2 3.746 -0.263 -6.404 1.00 35.23 H new ATOM 0 HE2 PHE A 2 7.300 -2.449 -7.273 1.00 23.11 H new ATOM 0 HZ PHE A 2 5.760 -0.598 -7.782 1.00 15.55 H new ATOM 43 N GLY A 3 7.135 -1.781 -2.323 1.00 42.33 N ATOM 44 CA GLY A 3 8.439 -1.197 -2.579 1.00 52.32 C ATOM 45 C GLY A 3 9.540 -2.237 -2.629 1.00 4.23 C ATOM 46 O GLY A 3 9.597 -3.132 -1.787 1.00 10.13 O ATOM 0 H GLY A 3 6.483 -1.173 -1.827 1.00 42.33 H new ATOM 0 HA2 GLY A 3 8.412 -0.655 -3.525 1.00 52.32 H new ATOM 0 HA3 GLY A 3 8.667 -0.469 -1.801 1.00 52.32 H new ATOM 50 N GLY A 4 10.419 -2.120 -3.620 1.00 54.03 N ATOM 51 CA GLY A 4 11.511 -3.065 -3.759 1.00 71.40 C ATOM 52 C GLY A 4 12.869 -2.396 -3.691 1.00 22.13 C ATOM 53 O GLY A 4 12.962 -1.187 -3.480 1.00 21.41 O ATOM 0 H GLY A 4 10.394 -1.387 -4.329 1.00 54.03 H new ATOM 0 HA2 GLY A 4 11.440 -3.816 -2.972 1.00 71.40 H new ATOM 0 HA3 GLY A 4 11.415 -3.589 -4.710 1.00 71.40 H new ATOM 57 N GLU A 5 13.925 -3.184 -3.868 1.00 21.12 N ATOM 58 CA GLU A 5 15.285 -2.660 -3.822 1.00 50.43 C ATOM 59 C GLU A 5 15.941 -2.729 -5.198 1.00 62.23 C ATOM 60 O GLU A 5 15.583 -3.565 -6.028 1.00 73.22 O ATOM 61 CB GLU A 5 16.122 -3.439 -2.806 1.00 2.11 C ATOM 62 CG GLU A 5 15.424 -3.645 -1.472 1.00 74.35 C ATOM 63 CD GLU A 5 16.322 -4.295 -0.438 1.00 33.22 C ATOM 64 OE1 GLU A 5 17.348 -4.887 -0.832 1.00 63.22 O ATOM 65 OE2 GLU A 5 15.998 -4.212 0.765 1.00 23.24 O ATOM 0 H GLU A 5 13.865 -4.187 -4.044 1.00 21.12 H new ATOM 0 HA GLU A 5 15.234 -1.616 -3.514 1.00 50.43 H new ATOM 0 HB2 GLU A 5 16.377 -4.412 -3.227 1.00 2.11 H new ATOM 0 HB3 GLU A 5 17.060 -2.909 -2.638 1.00 2.11 H new ATOM 0 HG2 GLU A 5 15.079 -2.683 -1.094 1.00 74.35 H new ATOM 0 HG3 GLU A 5 14.540 -4.265 -1.621 1.00 74.35 H new ATOM 72 N CYS A 6 16.904 -1.844 -5.433 1.00 63.33 N ATOM 73 CA CYS A 6 17.611 -1.803 -6.708 1.00 11.23 C ATOM 74 C CYS A 6 19.106 -2.034 -6.508 1.00 41.44 C ATOM 75 O CYS A 6 19.696 -1.548 -5.543 1.00 65.33 O ATOM 76 CB CYS A 6 17.379 -0.458 -7.400 1.00 21.13 C ATOM 77 SG CYS A 6 17.930 -0.410 -9.135 1.00 62.44 S ATOM 0 H CYS A 6 17.213 -1.145 -4.757 1.00 63.33 H new ATOM 0 HA CYS A 6 17.219 -2.601 -7.339 1.00 11.23 H new ATOM 0 HB2 CYS A 6 16.316 -0.220 -7.361 1.00 21.13 H new ATOM 0 HB3 CYS A 6 17.901 0.320 -6.843 1.00 21.13 H new ATOM 82 N SER A 7 19.712 -2.778 -7.428 1.00 42.41 N ATOM 83 CA SER A 7 21.138 -3.076 -7.352 1.00 75.11 C ATOM 84 C SER A 7 21.938 -2.137 -8.249 1.00 52.14 C ATOM 85 O SER A 7 21.418 -1.603 -9.230 1.00 13.42 O ATOM 86 CB SER A 7 21.398 -4.529 -7.754 1.00 60.03 C ATOM 87 OG SER A 7 22.143 -5.208 -6.758 1.00 71.23 O ATOM 0 H SER A 7 19.238 -3.185 -8.234 1.00 42.41 H new ATOM 0 HA SER A 7 21.461 -2.928 -6.322 1.00 75.11 H new ATOM 0 HB2 SER A 7 20.449 -5.041 -7.915 1.00 60.03 H new ATOM 0 HB3 SER A 7 21.939 -4.557 -8.700 1.00 60.03 H new ATOM 0 HG SER A 7 22.252 -4.626 -5.977 1.00 71.23 H new ATOM 93 N LEU A 8 23.206 -1.940 -7.907 1.00 2.01 N ATOM 94 CA LEU A 8 24.081 -1.065 -8.680 1.00 74.25 C ATOM 95 C LEU A 8 24.623 -1.787 -9.910 1.00 50.41 C ATOM 96 O LEU A 8 24.465 -1.319 -11.038 1.00 1.00 O ATOM 97 CB LEU A 8 25.239 -0.572 -7.812 1.00 22.11 C ATOM 98 CG LEU A 8 26.364 0.159 -8.545 1.00 40.15 C ATOM 99 CD1 LEU A 8 25.799 1.030 -9.657 1.00 12.03 C ATOM 100 CD2 LEU A 8 27.180 0.997 -7.571 1.00 73.25 C ATOM 0 H LEU A 8 23.652 -2.374 -7.099 1.00 2.01 H new ATOM 0 HA LEU A 8 23.495 -0.208 -9.013 1.00 74.25 H new ATOM 0 HB2 LEU A 8 24.837 0.094 -7.049 1.00 22.11 H new ATOM 0 HB3 LEU A 8 25.668 -1.429 -7.293 1.00 22.11 H new ATOM 0 HG LEU A 8 27.023 -0.585 -8.993 1.00 40.15 H new ATOM 0 HD11 LEU A 8 26.614 1.543 -10.168 1.00 12.03 H new ATOM 0 HD12 LEU A 8 25.260 0.406 -10.370 1.00 12.03 H new ATOM 0 HD13 LEU A 8 25.117 1.767 -9.232 1.00 12.03 H new ATOM 0 HD21 LEU A 8 27.976 1.510 -8.111 1.00 73.25 H new ATOM 0 HD22 LEU A 8 26.533 1.733 -7.093 1.00 73.25 H new ATOM 0 HD23 LEU A 8 27.616 0.349 -6.811 1.00 73.25 H new ATOM 112 N LYS A 9 25.261 -2.930 -9.685 1.00 45.01 N ATOM 113 CA LYS A 9 25.825 -3.719 -10.774 1.00 33.41 C ATOM 114 C LYS A 9 24.800 -4.713 -11.312 1.00 62.11 C ATOM 115 O LYS A 9 24.632 -4.851 -12.524 1.00 71.41 O ATOM 116 CB LYS A 9 27.073 -4.465 -10.298 1.00 22.44 C ATOM 117 CG LYS A 9 28.282 -3.566 -10.102 1.00 74.22 C ATOM 118 CD LYS A 9 28.994 -3.866 -8.794 1.00 62.31 C ATOM 119 CE LYS A 9 30.206 -2.968 -8.601 1.00 3.10 C ATOM 120 NZ LYS A 9 30.256 -2.390 -7.229 1.00 74.33 N ATOM 0 H LYS A 9 25.401 -3.331 -8.758 1.00 45.01 H new ATOM 0 HA LYS A 9 26.102 -3.037 -11.578 1.00 33.41 H new ATOM 0 HB2 LYS A 9 26.849 -4.968 -9.357 1.00 22.44 H new ATOM 0 HB3 LYS A 9 27.321 -5.240 -11.023 1.00 22.44 H new ATOM 0 HG2 LYS A 9 28.974 -3.700 -10.933 1.00 74.22 H new ATOM 0 HG3 LYS A 9 27.967 -2.523 -10.115 1.00 74.22 H new ATOM 0 HD2 LYS A 9 28.303 -3.730 -7.962 1.00 62.31 H new ATOM 0 HD3 LYS A 9 29.307 -4.910 -8.780 1.00 62.31 H new ATOM 0 HE2 LYS A 9 31.115 -3.540 -8.787 1.00 3.10 H new ATOM 0 HE3 LYS A 9 30.181 -2.162 -9.334 1.00 3.10 H new ATOM 0 HZ1 LYS A 9 31.096 -1.784 -7.138 1.00 74.33 H new ATOM 0 HZ2 LYS A 9 29.401 -1.823 -7.060 1.00 74.33 H new ATOM 0 HZ3 LYS A 9 30.306 -3.159 -6.530 1.00 74.33 H new ATOM 134 N HIS A 10 24.117 -5.402 -10.404 1.00 32.04 N ATOM 135 CA HIS A 10 23.107 -6.382 -10.788 1.00 13.42 C ATOM 136 C HIS A 10 21.730 -5.732 -10.887 1.00 52.10 C ATOM 137 O HIS A 10 20.706 -6.405 -10.777 1.00 61.23 O ATOM 138 CB HIS A 10 23.070 -7.530 -9.779 1.00 61.12 C ATOM 139 CG HIS A 10 24.427 -7.963 -9.315 1.00 14.12 C ATOM 140 ND1 HIS A 10 25.089 -9.053 -9.838 1.00 33.50 N ATOM 141 CD2 HIS A 10 25.247 -7.444 -8.371 1.00 74.01 C ATOM 142 CE1 HIS A 10 26.256 -9.188 -9.235 1.00 4.30 C ATOM 143 NE2 HIS A 10 26.377 -8.223 -8.341 1.00 31.23 N ATOM 0 H HIS A 10 24.244 -5.300 -9.397 1.00 32.04 H new ATOM 0 HA HIS A 10 23.374 -6.778 -11.768 1.00 13.42 H new ATOM 0 HB2 HIS A 10 22.480 -7.225 -8.915 1.00 61.12 H new ATOM 0 HB3 HIS A 10 22.560 -8.382 -10.229 1.00 61.12 H new ATOM 0 HD2 HIS A 10 25.049 -6.578 -7.756 1.00 74.01 H new ATOM 0 HE1 HIS A 10 26.987 -9.957 -9.438 1.00 4.30 H new ATOM 0 HE2 HIS A 10 27.180 -8.080 -7.728 1.00 31.23 H new ATOM 151 N ASN A 11 21.714 -4.419 -11.094 1.00 72.25 N ATOM 152 CA ASN A 11 20.463 -3.678 -11.207 1.00 75.50 C ATOM 153 C ASN A 11 19.272 -4.630 -11.276 1.00 14.44 C ATOM 154 O ASN A 11 18.825 -5.007 -12.359 1.00 50.15 O ATOM 155 CB ASN A 11 20.486 -2.782 -12.447 1.00 31.40 C ATOM 156 CG ASN A 11 20.564 -3.579 -13.735 1.00 34.42 C ATOM 157 OD1 ASN A 11 21.219 -4.620 -13.796 1.00 1.45 O ATOM 158 ND2 ASN A 11 19.893 -3.093 -14.773 1.00 31.13 N ATOM 0 H ASN A 11 22.553 -3.847 -11.187 1.00 72.25 H new ATOM 0 HA ASN A 11 20.357 -3.055 -10.319 1.00 75.50 H new ATOM 0 HB2 ASN A 11 19.590 -2.162 -12.460 1.00 31.40 H new ATOM 0 HB3 ASN A 11 21.340 -2.107 -12.388 1.00 31.40 H new ATOM 0 HD21 ASN A 11 19.907 -3.586 -15.666 1.00 31.13 H new ATOM 0 HD22 ASN A 11 19.363 -2.227 -14.677 1.00 31.13 H new ATOM 165 N THR A 12 18.760 -5.014 -10.110 1.00 41.21 N ATOM 166 CA THR A 12 17.622 -5.921 -10.037 1.00 13.21 C ATOM 167 C THR A 12 16.502 -5.330 -9.188 1.00 31.33 C ATOM 168 O THR A 12 16.726 -4.415 -8.395 1.00 44.24 O ATOM 169 CB THR A 12 18.028 -7.287 -9.452 1.00 42.31 C ATOM 170 OG1 THR A 12 19.085 -7.117 -8.501 1.00 62.31 O ATOM 171 CG2 THR A 12 18.477 -8.235 -10.554 1.00 4.24 C ATOM 0 H THR A 12 19.116 -4.710 -9.204 1.00 41.21 H new ATOM 0 HA THR A 12 17.265 -6.063 -11.057 1.00 13.21 H new ATOM 0 HB THR A 12 17.159 -7.719 -8.955 1.00 42.31 H new ATOM 0 HG1 THR A 12 19.924 -6.936 -8.974 1.00 62.31 H new ATOM 0 HG21 THR A 12 18.759 -9.193 -10.117 1.00 4.24 H new ATOM 0 HG22 THR A 12 17.661 -8.384 -11.260 1.00 4.24 H new ATOM 0 HG23 THR A 12 19.334 -7.808 -11.075 1.00 4.24 H new ATOM 179 N CYS A 13 15.295 -5.860 -9.357 1.00 50.22 N ATOM 180 CA CYS A 13 14.139 -5.386 -8.606 1.00 50.42 C ATOM 181 C CYS A 13 13.528 -6.513 -7.778 1.00 44.23 C ATOM 182 O CYS A 13 13.104 -7.535 -8.318 1.00 21.54 O ATOM 183 CB CYS A 13 13.088 -4.809 -9.557 1.00 60.51 C ATOM 184 SG CYS A 13 13.336 -3.051 -9.962 1.00 13.44 S ATOM 0 H CYS A 13 15.092 -6.619 -10.008 1.00 50.22 H new ATOM 0 HA CYS A 13 14.475 -4.602 -7.928 1.00 50.42 H new ATOM 0 HB2 CYS A 13 13.093 -5.388 -10.481 1.00 60.51 H new ATOM 0 HB3 CYS A 13 12.102 -4.932 -9.109 1.00 60.51 H new ATOM 189 N THR A 14 13.487 -6.319 -6.464 1.00 11.32 N ATOM 190 CA THR A 14 12.930 -7.318 -5.561 1.00 14.21 C ATOM 191 C THR A 14 11.770 -6.744 -4.754 1.00 61.34 C ATOM 192 O THR A 14 11.965 -5.887 -3.892 1.00 52.14 O ATOM 193 CB THR A 14 13.998 -7.856 -4.591 1.00 20.43 C ATOM 194 OG1 THR A 14 15.257 -7.972 -5.263 1.00 73.45 O ATOM 195 CG2 THR A 14 13.589 -9.211 -4.033 1.00 34.12 C ATOM 0 H THR A 14 13.833 -5.479 -6.001 1.00 11.32 H new ATOM 0 HA THR A 14 12.567 -8.138 -6.181 1.00 14.21 H new ATOM 0 HB THR A 14 14.092 -7.153 -3.763 1.00 20.43 H new ATOM 0 HG1 THR A 14 15.931 -8.313 -4.639 1.00 73.45 H new ATOM 0 HG21 THR A 14 14.359 -9.571 -3.350 1.00 34.12 H new ATOM 0 HG22 THR A 14 12.645 -9.114 -3.497 1.00 34.12 H new ATOM 0 HG23 THR A 14 13.470 -9.921 -4.852 1.00 34.12 H new ATOM 203 N TYR A 15 10.564 -7.223 -5.039 1.00 1.11 N ATOM 204 CA TYR A 15 9.372 -6.756 -4.341 1.00 23.04 C ATOM 205 C TYR A 15 8.577 -7.929 -3.776 1.00 71.23 C ATOM 206 O TYR A 15 8.745 -9.072 -4.204 1.00 22.10 O ATOM 207 CB TYR A 15 8.492 -5.935 -5.284 1.00 74.00 C ATOM 208 CG TYR A 15 7.931 -6.735 -6.438 1.00 40.33 C ATOM 209 CD1 TYR A 15 6.627 -7.213 -6.409 1.00 13.11 C ATOM 210 CD2 TYR A 15 8.706 -7.013 -7.558 1.00 15.03 C ATOM 211 CE1 TYR A 15 6.110 -7.945 -7.461 1.00 3.41 C ATOM 212 CE2 TYR A 15 8.197 -7.742 -8.615 1.00 20.52 C ATOM 213 CZ TYR A 15 6.899 -8.206 -8.562 1.00 21.34 C ATOM 214 OH TYR A 15 6.389 -8.935 -9.612 1.00 44.40 O ATOM 0 H TYR A 15 10.386 -7.934 -5.748 1.00 1.11 H new ATOM 0 HA TYR A 15 9.691 -6.125 -3.512 1.00 23.04 H new ATOM 0 HB2 TYR A 15 7.667 -5.505 -4.716 1.00 74.00 H new ATOM 0 HB3 TYR A 15 9.075 -5.103 -5.679 1.00 74.00 H new ATOM 0 HD1 TYR A 15 6.006 -7.009 -5.549 1.00 13.11 H new ATOM 0 HD2 TYR A 15 9.723 -6.653 -7.602 1.00 15.03 H new ATOM 0 HE1 TYR A 15 5.094 -8.310 -7.421 1.00 3.41 H new ATOM 0 HE2 TYR A 15 8.812 -7.948 -9.479 1.00 20.52 H new ATOM 0 HH TYR A 15 6.378 -8.381 -10.420 1.00 44.40 H new ATOM 224 N LEU A 16 7.709 -7.638 -2.814 1.00 20.34 N ATOM 225 CA LEU A 16 6.885 -8.668 -2.189 1.00 42.14 C ATOM 226 C LEU A 16 5.407 -8.296 -2.253 1.00 4.50 C ATOM 227 O LEU A 16 4.987 -7.280 -1.697 1.00 61.53 O ATOM 228 CB LEU A 16 7.309 -8.875 -0.734 1.00 54.31 C ATOM 229 CG LEU A 16 7.106 -7.681 0.200 1.00 63.10 C ATOM 230 CD1 LEU A 16 5.899 -7.904 1.098 1.00 62.43 C ATOM 231 CD2 LEU A 16 8.356 -7.439 1.034 1.00 51.31 C ATOM 0 H LEU A 16 7.557 -6.698 -2.449 1.00 20.34 H new ATOM 0 HA LEU A 16 7.030 -9.598 -2.739 1.00 42.14 H new ATOM 0 HB2 LEU A 16 6.755 -9.723 -0.332 1.00 54.31 H new ATOM 0 HB3 LEU A 16 8.364 -9.147 -0.719 1.00 54.31 H new ATOM 0 HG LEU A 16 6.921 -6.796 -0.408 1.00 63.10 H new ATOM 0 HD11 LEU A 16 5.771 -7.044 1.755 1.00 62.43 H new ATOM 0 HD12 LEU A 16 5.007 -8.028 0.484 1.00 62.43 H new ATOM 0 HD13 LEU A 16 6.053 -8.800 1.699 1.00 62.43 H new ATOM 0 HD21 LEU A 16 8.194 -6.586 1.693 1.00 51.31 H new ATOM 0 HD22 LEU A 16 8.571 -8.324 1.633 1.00 51.31 H new ATOM 0 HD23 LEU A 16 9.199 -7.233 0.375 1.00 51.31 H new ATOM 243 N LYS A 17 4.622 -9.125 -2.932 1.00 45.24 N ATOM 244 CA LYS A 17 3.190 -8.886 -3.066 1.00 43.05 C ATOM 245 C LYS A 17 2.399 -9.780 -2.118 1.00 15.05 C ATOM 246 O LYS A 17 2.088 -10.925 -2.442 1.00 65.40 O ATOM 247 CB LYS A 17 2.744 -9.134 -4.509 1.00 50.22 C ATOM 248 CG LYS A 17 3.218 -10.462 -5.073 1.00 21.11 C ATOM 249 CD LYS A 17 2.122 -11.155 -5.864 1.00 74.23 C ATOM 250 CE LYS A 17 1.404 -12.200 -5.024 1.00 74.43 C ATOM 251 NZ LYS A 17 0.091 -11.705 -4.525 1.00 2.41 N ATOM 0 H LYS A 17 4.954 -9.969 -3.399 1.00 45.24 H new ATOM 0 HA LYS A 17 2.994 -7.846 -2.805 1.00 43.05 H new ATOM 0 HB2 LYS A 17 1.656 -9.097 -4.555 1.00 50.22 H new ATOM 0 HB3 LYS A 17 3.117 -8.327 -5.140 1.00 50.22 H new ATOM 0 HG2 LYS A 17 4.083 -10.297 -5.715 1.00 21.11 H new ATOM 0 HG3 LYS A 17 3.544 -11.109 -4.258 1.00 21.11 H new ATOM 0 HD2 LYS A 17 1.404 -10.415 -6.218 1.00 74.23 H new ATOM 0 HD3 LYS A 17 2.553 -11.629 -6.746 1.00 74.23 H new ATOM 0 HE2 LYS A 17 1.250 -13.101 -5.618 1.00 74.43 H new ATOM 0 HE3 LYS A 17 2.032 -12.480 -4.178 1.00 74.43 H new ATOM 0 HZ1 LYS A 17 -0.543 -12.512 -4.356 1.00 2.41 H new ATOM 0 HZ2 LYS A 17 0.232 -11.183 -3.636 1.00 2.41 H new ATOM 0 HZ3 LYS A 17 -0.334 -11.073 -5.234 1.00 2.41 H new ATOM 265 N GLY A 18 2.073 -9.248 -0.943 1.00 51.43 N ATOM 266 CA GLY A 18 1.319 -10.011 0.034 1.00 53.04 C ATOM 267 C GLY A 18 2.213 -10.710 1.038 1.00 34.44 C ATOM 268 O GLY A 18 2.597 -10.126 2.050 1.00 2.32 O ATOM 0 H GLY A 18 2.318 -8.302 -0.651 1.00 51.43 H new ATOM 0 HA2 GLY A 18 0.636 -9.345 0.562 1.00 53.04 H new ATOM 0 HA3 GLY A 18 0.708 -10.752 -0.481 1.00 53.04 H new ATOM 272 N GLY A 19 2.543 -11.968 0.760 1.00 42.22 N ATOM 273 CA GLY A 19 3.393 -12.728 1.658 1.00 43.44 C ATOM 274 C GLY A 19 4.456 -13.518 0.920 1.00 52.11 C ATOM 275 O GLY A 19 4.880 -14.579 1.377 1.00 64.41 O ATOM 0 H GLY A 19 2.237 -12.474 -0.071 1.00 42.22 H new ATOM 0 HA2 GLY A 19 3.873 -12.048 2.362 1.00 43.44 H new ATOM 0 HA3 GLY A 19 2.778 -13.411 2.244 1.00 43.44 H new ATOM 279 N LYS A 20 4.886 -13.001 -0.226 1.00 62.20 N ATOM 280 CA LYS A 20 5.905 -13.665 -1.030 1.00 44.02 C ATOM 281 C LYS A 20 6.736 -12.647 -1.805 1.00 12.42 C ATOM 282 O LYS A 20 6.207 -11.658 -2.312 1.00 5.04 O ATOM 283 CB LYS A 20 5.255 -14.653 -2.001 1.00 51.12 C ATOM 284 CG LYS A 20 5.529 -16.108 -1.663 1.00 20.11 C ATOM 285 CD LYS A 20 4.274 -16.956 -1.789 1.00 3.21 C ATOM 286 CE LYS A 20 3.313 -16.703 -0.638 1.00 54.41 C ATOM 287 NZ LYS A 20 3.794 -17.314 0.632 1.00 72.14 N ATOM 0 H LYS A 20 4.544 -12.124 -0.619 1.00 62.20 H new ATOM 0 HA LYS A 20 6.566 -14.209 -0.355 1.00 44.02 H new ATOM 0 HB2 LYS A 20 4.178 -14.487 -2.008 1.00 51.12 H new ATOM 0 HB3 LYS A 20 5.615 -14.449 -3.009 1.00 51.12 H new ATOM 0 HG2 LYS A 20 6.301 -16.498 -2.327 1.00 20.11 H new ATOM 0 HG3 LYS A 20 5.917 -16.180 -0.647 1.00 20.11 H new ATOM 0 HD2 LYS A 20 3.778 -16.735 -2.734 1.00 3.21 H new ATOM 0 HD3 LYS A 20 4.547 -18.011 -1.811 1.00 3.21 H new ATOM 0 HE2 LYS A 20 3.187 -15.629 -0.499 1.00 54.41 H new ATOM 0 HE3 LYS A 20 2.333 -17.109 -0.888 1.00 54.41 H new ATOM 0 HZ1 LYS A 20 2.985 -17.700 1.160 1.00 72.14 H new ATOM 0 HZ2 LYS A 20 4.464 -18.079 0.417 1.00 72.14 H new ATOM 0 HZ3 LYS A 20 4.269 -16.590 1.208 1.00 72.14 H new ATOM 301 N ASN A 21 8.038 -12.896 -1.893 1.00 62.33 N ATOM 302 CA ASN A 21 8.941 -12.001 -2.607 1.00 63.04 C ATOM 303 C ASN A 21 9.080 -12.420 -4.068 1.00 11.20 C ATOM 304 O ASN A 21 8.885 -13.586 -4.412 1.00 12.00 O ATOM 305 CB ASN A 21 10.316 -11.988 -1.936 1.00 42.13 C ATOM 306 CG ASN A 21 10.843 -10.582 -1.725 1.00 42.34 C ATOM 307 OD1 ASN A 21 10.177 -9.601 -2.057 1.00 41.01 O ATOM 308 ND2 ASN A 21 12.046 -10.478 -1.171 1.00 54.43 N ATOM 0 H ASN A 21 8.492 -13.710 -1.479 1.00 62.33 H new ATOM 0 HA ASN A 21 8.518 -10.997 -2.574 1.00 63.04 H new ATOM 0 HB2 ASN A 21 10.253 -12.498 -0.974 1.00 42.13 H new ATOM 0 HB3 ASN A 21 11.022 -12.549 -2.549 1.00 42.13 H new ATOM 0 HD21 ASN A 21 12.453 -9.558 -1.005 1.00 54.43 H new ATOM 0 HD22 ASN A 21 12.562 -11.318 -0.912 1.00 54.43 H new ATOM 315 N HIS A 22 9.419 -11.460 -4.923 1.00 72.34 N ATOM 316 CA HIS A 22 9.585 -11.729 -6.347 1.00 61.43 C ATOM 317 C HIS A 22 10.840 -11.049 -6.886 1.00 11.12 C ATOM 318 O HIS A 22 11.092 -9.877 -6.606 1.00 10.04 O ATOM 319 CB HIS A 22 8.358 -11.252 -7.125 1.00 2.23 C ATOM 320 CG HIS A 22 7.091 -11.947 -6.730 1.00 44.35 C ATOM 321 ND1 HIS A 22 6.408 -12.799 -7.571 1.00 74.23 N ATOM 322 CD2 HIS A 22 6.385 -11.913 -5.576 1.00 44.22 C ATOM 323 CE1 HIS A 22 5.335 -13.258 -6.952 1.00 32.21 C ATOM 324 NE2 HIS A 22 5.298 -12.736 -5.739 1.00 44.13 N ATOM 0 H HIS A 22 9.584 -10.490 -4.655 1.00 72.34 H new ATOM 0 HA HIS A 22 9.692 -12.806 -6.478 1.00 61.43 H new ATOM 0 HB2 HIS A 22 8.237 -10.179 -6.974 1.00 2.23 H new ATOM 0 HB3 HIS A 22 8.531 -11.406 -8.190 1.00 2.23 H new ATOM 0 HD2 HIS A 22 6.631 -11.344 -4.691 1.00 44.22 H new ATOM 0 HE1 HIS A 22 4.611 -13.944 -7.367 1.00 32.21 H new ATOM 0 HE2 HIS A 22 4.579 -12.915 -5.038 1.00 44.13 H new ATOM 332 N VAL A 23 11.624 -11.792 -7.660 1.00 24.10 N ATOM 333 CA VAL A 23 12.853 -11.261 -8.238 1.00 51.40 C ATOM 334 C VAL A 23 12.681 -10.973 -9.725 1.00 71.03 C ATOM 335 O VAL A 23 12.201 -11.818 -10.481 1.00 24.52 O ATOM 336 CB VAL A 23 14.030 -12.235 -8.048 1.00 23.34 C ATOM 337 CG1 VAL A 23 13.604 -13.658 -8.374 1.00 33.44 C ATOM 338 CG2 VAL A 23 15.214 -11.815 -8.906 1.00 54.31 C ATOM 0 H VAL A 23 11.430 -12.764 -7.902 1.00 24.10 H new ATOM 0 HA VAL A 23 13.073 -10.331 -7.713 1.00 51.40 H new ATOM 0 HB VAL A 23 14.339 -12.204 -7.003 1.00 23.34 H new ATOM 0 HG11 VAL A 23 14.449 -14.332 -8.234 1.00 33.44 H new ATOM 0 HG12 VAL A 23 12.790 -13.955 -7.713 1.00 33.44 H new ATOM 0 HG13 VAL A 23 13.267 -13.709 -9.409 1.00 33.44 H new ATOM 0 HG21 VAL A 23 16.037 -12.515 -8.759 1.00 54.31 H new ATOM 0 HG22 VAL A 23 14.921 -11.815 -9.956 1.00 54.31 H new ATOM 0 HG23 VAL A 23 15.534 -10.813 -8.619 1.00 54.31 H new ATOM 348 N VAL A 24 13.076 -9.774 -10.140 1.00 41.51 N ATOM 349 CA VAL A 24 12.967 -9.374 -11.538 1.00 44.10 C ATOM 350 C VAL A 24 14.171 -8.543 -11.967 1.00 65.23 C ATOM 351 O VAL A 24 14.792 -7.863 -11.151 1.00 55.23 O ATOM 352 CB VAL A 24 11.682 -8.564 -11.792 1.00 60.21 C ATOM 353 CG1 VAL A 24 10.513 -9.494 -12.079 1.00 60.03 C ATOM 354 CG2 VAL A 24 11.378 -7.663 -10.605 1.00 54.53 C ATOM 0 H VAL A 24 13.475 -9.062 -9.528 1.00 41.51 H new ATOM 0 HA VAL A 24 12.932 -10.290 -12.127 1.00 44.10 H new ATOM 0 HB VAL A 24 11.837 -7.934 -12.668 1.00 60.21 H new ATOM 0 HG11 VAL A 24 9.614 -8.904 -12.256 1.00 60.03 H new ATOM 0 HG12 VAL A 24 10.733 -10.094 -12.962 1.00 60.03 H new ATOM 0 HG13 VAL A 24 10.353 -10.152 -11.225 1.00 60.03 H new ATOM 0 HG21 VAL A 24 10.467 -7.098 -10.801 1.00 54.53 H new ATOM 0 HG22 VAL A 24 11.242 -8.272 -9.711 1.00 54.53 H new ATOM 0 HG23 VAL A 24 12.207 -6.972 -10.451 1.00 54.53 H new ATOM 364 N ASN A 25 14.497 -8.604 -13.255 1.00 15.43 N ATOM 365 CA ASN A 25 15.627 -7.856 -13.793 1.00 62.43 C ATOM 366 C ASN A 25 15.172 -6.516 -14.363 1.00 20.14 C ATOM 367 O ASN A 25 14.070 -6.399 -14.900 1.00 22.31 O ATOM 368 CB ASN A 25 16.333 -8.671 -14.879 1.00 72.22 C ATOM 369 CG ASN A 25 17.831 -8.434 -14.898 1.00 74.43 C ATOM 370 OD1 ASN A 25 18.230 -7.195 -15.160 1.00 53.32 O flip ATOM 371 ND2 ASN A 25 18.619 -9.355 -14.680 1.00 22.21 N flip ATOM 0 H ASN A 25 13.995 -9.163 -13.944 1.00 15.43 H new ATOM 0 HA ASN A 25 16.325 -7.665 -12.978 1.00 62.43 H new ATOM 0 HB2 ASN A 25 16.138 -9.731 -14.718 1.00 72.22 H new ATOM 0 HB3 ASN A 25 15.915 -8.414 -15.852 1.00 72.22 H new ATOM 0 HD21 ASN A 25 18.267 -10.292 -14.483 1.00 22.21 H new ATOM 0 HD22 ASN A 25 19.624 -9.181 -14.696 1.00 22.21 H new ATOM 378 N CYS A 26 16.028 -5.507 -14.242 1.00 12.14 N ATOM 379 CA CYS A 26 15.715 -4.174 -14.744 1.00 23.35 C ATOM 380 C CYS A 26 16.374 -3.935 -16.099 1.00 73.53 C ATOM 381 O CYS A 26 17.592 -4.041 -16.237 1.00 74.41 O ATOM 382 CB CYS A 26 16.176 -3.110 -13.746 1.00 1.30 C ATOM 383 SG CYS A 26 14.834 -2.409 -12.733 1.00 54.14 S ATOM 0 H CYS A 26 16.944 -5.587 -13.801 1.00 12.14 H new ATOM 0 HA CYS A 26 14.634 -4.103 -14.868 1.00 23.35 H new ATOM 0 HB2 CYS A 26 16.925 -3.547 -13.086 1.00 1.30 H new ATOM 0 HB3 CYS A 26 16.664 -2.303 -14.292 1.00 1.30 H new ATOM 388 N GLY A 27 15.558 -3.612 -17.099 1.00 21.15 N ATOM 389 CA GLY A 27 16.079 -3.363 -18.430 1.00 73.11 C ATOM 390 C GLY A 27 16.674 -1.976 -18.570 1.00 32.11 C ATOM 391 O GLY A 27 16.131 -1.129 -19.279 1.00 12.21 O ATOM 0 H GLY A 27 14.546 -3.519 -17.010 1.00 21.15 H new ATOM 0 HA2 GLY A 27 16.841 -4.107 -18.664 1.00 73.11 H new ATOM 0 HA3 GLY A 27 15.278 -3.487 -19.159 1.00 73.11 H new ATOM 395 N SER A 28 17.792 -1.742 -17.891 1.00 24.41 N ATOM 396 CA SER A 28 18.459 -0.446 -17.938 1.00 72.33 C ATOM 397 C SER A 28 19.187 -0.258 -19.266 1.00 31.02 C ATOM 398 O SER A 28 20.026 -1.074 -19.647 1.00 51.41 O ATOM 399 CB SER A 28 19.447 -0.315 -16.778 1.00 45.32 C ATOM 400 OG SER A 28 20.415 -1.350 -16.813 1.00 10.52 O ATOM 0 H SER A 28 18.255 -2.433 -17.301 1.00 24.41 H new ATOM 0 HA SER A 28 17.699 0.330 -17.847 1.00 72.33 H new ATOM 0 HB2 SER A 28 19.944 0.654 -16.827 1.00 45.32 H new ATOM 0 HB3 SER A 28 18.908 -0.349 -15.831 1.00 45.32 H new ATOM 0 HG SER A 28 20.646 -1.550 -17.744 1.00 10.52 H new ATOM 406 N ALA A 29 18.859 0.823 -19.965 1.00 40.51 N ATOM 407 CA ALA A 29 19.482 1.121 -21.249 1.00 2.13 C ATOM 408 C ALA A 29 20.545 2.205 -21.105 1.00 24.33 C ATOM 409 O ALA A 29 21.740 1.934 -21.219 1.00 44.14 O ATOM 410 CB ALA A 29 18.428 1.544 -22.261 1.00 45.25 C ATOM 0 H ALA A 29 18.165 1.507 -19.664 1.00 40.51 H new ATOM 0 HA ALA A 29 19.971 0.215 -21.607 1.00 2.13 H new ATOM 0 HB1 ALA A 29 18.907 1.764 -23.215 1.00 45.25 H new ATOM 0 HB2 ALA A 29 17.707 0.737 -22.394 1.00 45.25 H new ATOM 0 HB3 ALA A 29 17.914 2.435 -21.900 1.00 45.25 H new ATOM 416 N ALA A 30 20.102 3.432 -20.853 1.00 43.34 N ATOM 417 CA ALA A 30 21.016 4.556 -20.693 1.00 3.34 C ATOM 418 C ALA A 30 21.148 4.951 -19.226 1.00 11.24 C ATOM 419 O ALA A 30 22.196 4.755 -18.612 1.00 41.41 O ATOM 420 CB ALA A 30 20.545 5.743 -21.520 1.00 73.43 C ATOM 0 H ALA A 30 19.116 3.673 -20.755 1.00 43.34 H new ATOM 0 HA ALA A 30 21.998 4.246 -21.050 1.00 3.34 H new ATOM 0 HB1 ALA A 30 21.238 6.575 -21.390 1.00 73.43 H new ATOM 0 HB2 ALA A 30 20.509 5.462 -22.572 1.00 73.43 H new ATOM 0 HB3 ALA A 30 19.551 6.044 -21.191 1.00 73.43 H new ATOM 426 N ASN A 31 20.077 5.509 -18.669 1.00 44.04 N ATOM 427 CA ASN A 31 20.074 5.933 -17.274 1.00 23.10 C ATOM 428 C ASN A 31 19.091 5.102 -16.455 1.00 62.12 C ATOM 429 O ASN A 31 18.966 5.283 -15.244 1.00 21.12 O ATOM 430 CB ASN A 31 19.715 7.417 -17.171 1.00 31.42 C ATOM 431 CG ASN A 31 18.698 7.839 -18.213 1.00 72.13 C ATOM 432 OD1 ASN A 31 17.539 7.190 -18.206 1.00 62.24 O flip ATOM 433 ND2 ASN A 31 18.951 8.738 -19.015 1.00 10.42 N flip ATOM 0 H ASN A 31 19.201 5.678 -19.163 1.00 44.04 H new ATOM 0 HA ASN A 31 21.075 5.780 -16.871 1.00 23.10 H new ATOM 0 HB2 ASN A 31 19.320 7.624 -16.177 1.00 31.42 H new ATOM 0 HB3 ASN A 31 20.619 8.016 -17.286 1.00 31.42 H new ATOM 0 HD21 ASN A 31 19.855 9.210 -18.984 1.00 10.42 H new ATOM 0 HD22 ASN A 31 18.257 9.011 -19.711 1.00 10.42 H new ATOM 440 N LYS A 32 18.395 4.189 -17.125 1.00 3.32 N ATOM 441 CA LYS A 32 17.424 3.328 -16.461 1.00 22.11 C ATOM 442 C LYS A 32 18.109 2.415 -15.448 1.00 51.44 C ATOM 443 O LYS A 32 17.449 1.673 -14.720 1.00 45.31 O ATOM 444 CB LYS A 32 16.669 2.487 -17.492 1.00 74.22 C ATOM 445 CG LYS A 32 15.637 3.274 -18.281 1.00 52.20 C ATOM 446 CD LYS A 32 14.703 4.045 -17.363 1.00 51.34 C ATOM 447 CE LYS A 32 13.334 4.240 -17.997 1.00 41.43 C ATOM 448 NZ LYS A 32 13.141 5.635 -18.482 1.00 12.35 N ATOM 0 H LYS A 32 18.486 4.027 -18.128 1.00 3.32 H new ATOM 0 HA LYS A 32 16.715 3.964 -15.930 1.00 22.11 H new ATOM 0 HB2 LYS A 32 17.386 2.047 -18.185 1.00 74.22 H new ATOM 0 HB3 LYS A 32 16.172 1.662 -16.982 1.00 74.22 H new ATOM 0 HG2 LYS A 32 16.143 3.967 -18.953 1.00 52.20 H new ATOM 0 HG3 LYS A 32 15.057 2.593 -18.904 1.00 52.20 H new ATOM 0 HD2 LYS A 32 14.595 3.510 -16.419 1.00 51.34 H new ATOM 0 HD3 LYS A 32 15.139 5.016 -17.131 1.00 51.34 H new ATOM 0 HE2 LYS A 32 13.217 3.547 -18.830 1.00 41.43 H new ATOM 0 HE3 LYS A 32 12.559 3.998 -17.270 1.00 41.43 H new ATOM 0 HZ1 LYS A 32 12.196 5.727 -18.907 1.00 12.35 H new ATOM 0 HZ2 LYS A 32 13.227 6.295 -17.683 1.00 12.35 H new ATOM 0 HZ3 LYS A 32 13.865 5.858 -19.195 1.00 12.35 H new ATOM 462 N LYS A 33 19.436 2.476 -15.406 1.00 55.24 N ATOM 463 CA LYS A 33 20.211 1.658 -14.481 1.00 75.23 C ATOM 464 C LYS A 33 20.259 2.298 -13.098 1.00 12.13 C ATOM 465 O LYS A 33 19.766 3.409 -12.899 1.00 45.20 O ATOM 466 CB LYS A 33 21.632 1.458 -15.012 1.00 52.24 C ATOM 467 CG LYS A 33 22.320 2.753 -15.410 1.00 72.44 C ATOM 468 CD LYS A 33 23.633 2.937 -14.669 1.00 10.14 C ATOM 469 CE LYS A 33 24.301 4.253 -15.037 1.00 62.22 C ATOM 470 NZ LYS A 33 25.786 4.146 -15.014 1.00 4.34 N ATOM 0 H LYS A 33 19.997 3.084 -16.002 1.00 55.24 H new ATOM 0 HA LYS A 33 19.722 0.688 -14.396 1.00 75.23 H new ATOM 0 HB2 LYS A 33 22.229 0.959 -14.249 1.00 52.24 H new ATOM 0 HB3 LYS A 33 21.598 0.794 -15.876 1.00 52.24 H new ATOM 0 HG2 LYS A 33 22.504 2.753 -16.484 1.00 72.44 H new ATOM 0 HG3 LYS A 33 21.661 3.596 -15.200 1.00 72.44 H new ATOM 0 HD2 LYS A 33 23.453 2.907 -13.594 1.00 10.14 H new ATOM 0 HD3 LYS A 33 24.303 2.110 -14.903 1.00 10.14 H new ATOM 0 HE2 LYS A 33 23.974 4.561 -16.030 1.00 62.22 H new ATOM 0 HE3 LYS A 33 23.982 5.029 -14.342 1.00 62.22 H new ATOM 0 HZ1 LYS A 33 26.204 5.063 -15.270 1.00 4.34 H new ATOM 0 HZ2 LYS A 33 26.100 3.877 -14.060 1.00 4.34 H new ATOM 0 HZ3 LYS A 33 26.093 3.423 -15.696 1.00 4.34 H new ATOM 484 N CYS A 34 20.856 1.591 -12.144 1.00 41.22 N ATOM 485 CA CYS A 34 20.970 2.090 -10.779 1.00 50.32 C ATOM 486 C CYS A 34 22.415 2.455 -10.452 1.00 42.43 C ATOM 487 O CYS A 34 23.349 1.974 -11.094 1.00 24.04 O ATOM 488 CB CYS A 34 20.460 1.043 -9.787 1.00 11.52 C ATOM 489 SG CYS A 34 18.815 1.413 -9.096 1.00 3.00 S ATOM 0 H CYS A 34 21.269 0.670 -12.292 1.00 41.22 H new ATOM 0 HA CYS A 34 20.359 2.989 -10.695 1.00 50.32 H new ATOM 0 HB2 CYS A 34 20.424 0.074 -10.285 1.00 11.52 H new ATOM 0 HB3 CYS A 34 21.175 0.955 -8.969 1.00 11.52 H new ATOM 494 N LYS A 35 22.591 3.309 -9.450 1.00 5.51 N ATOM 495 CA LYS A 35 23.922 3.739 -9.035 1.00 53.12 C ATOM 496 C LYS A 35 24.216 3.295 -7.606 1.00 20.30 C ATOM 497 O LYS A 35 25.373 3.240 -7.189 1.00 12.44 O ATOM 498 CB LYS A 35 24.045 5.261 -9.143 1.00 64.31 C ATOM 499 CG LYS A 35 24.590 5.733 -10.480 1.00 10.31 C ATOM 500 CD LYS A 35 25.917 6.455 -10.318 1.00 1.25 C ATOM 501 CE LYS A 35 26.789 6.303 -11.554 1.00 42.34 C ATOM 502 NZ LYS A 35 27.173 7.623 -12.128 1.00 71.11 N ATOM 0 H LYS A 35 21.829 3.718 -8.910 1.00 5.51 H new ATOM 0 HA LYS A 35 24.651 3.273 -9.699 1.00 53.12 H new ATOM 0 HB2 LYS A 35 23.065 5.709 -8.981 1.00 64.31 H new ATOM 0 HB3 LYS A 35 24.696 5.622 -8.347 1.00 64.31 H new ATOM 0 HG2 LYS A 35 24.719 4.878 -11.144 1.00 10.31 H new ATOM 0 HG3 LYS A 35 23.868 6.398 -10.954 1.00 10.31 H new ATOM 0 HD2 LYS A 35 25.736 7.513 -10.127 1.00 1.25 H new ATOM 0 HD3 LYS A 35 26.444 6.060 -9.449 1.00 1.25 H new ATOM 0 HE2 LYS A 35 27.688 5.743 -11.297 1.00 42.34 H new ATOM 0 HE3 LYS A 35 26.255 5.722 -12.306 1.00 42.34 H new ATOM 0 HZ1 LYS A 35 27.767 7.476 -12.969 1.00 71.11 H new ATOM 0 HZ2 LYS A 35 26.316 8.147 -12.397 1.00 71.11 H new ATOM 0 HZ3 LYS A 35 27.705 8.168 -11.420 1.00 71.11 H new ATOM 516 N SER A 36 23.162 2.976 -6.861 1.00 42.51 N ATOM 517 CA SER A 36 23.308 2.539 -5.478 1.00 20.22 C ATOM 518 C SER A 36 22.591 1.212 -5.249 1.00 60.44 C ATOM 519 O SER A 36 21.416 1.062 -5.586 1.00 2.22 O ATOM 520 CB SER A 36 22.756 3.600 -4.524 1.00 4.21 C ATOM 521 OG SER A 36 23.758 4.538 -4.170 1.00 50.35 O ATOM 0 H SER A 36 22.198 3.012 -7.192 1.00 42.51 H new ATOM 0 HA SER A 36 24.370 2.398 -5.278 1.00 20.22 H new ATOM 0 HB2 SER A 36 21.919 4.117 -4.994 1.00 4.21 H new ATOM 0 HB3 SER A 36 22.369 3.120 -3.625 1.00 4.21 H new ATOM 0 HG SER A 36 23.380 5.206 -3.561 1.00 50.35 H new ATOM 527 N ASP A 37 23.307 0.251 -4.676 1.00 30.04 N ATOM 528 CA ASP A 37 22.740 -1.064 -4.401 1.00 23.34 C ATOM 529 C ASP A 37 21.611 -0.967 -3.380 1.00 53.20 C ATOM 530 O ASP A 37 20.673 -1.765 -3.399 1.00 3.41 O ATOM 531 CB ASP A 37 23.825 -2.014 -3.890 1.00 1.11 C ATOM 532 CG ASP A 37 23.248 -3.245 -3.219 1.00 0.33 C ATOM 533 OD1 ASP A 37 22.562 -4.029 -3.907 1.00 33.43 O ATOM 534 OD2 ASP A 37 23.483 -3.424 -2.006 1.00 4.24 O ATOM 0 H ASP A 37 24.281 0.358 -4.393 1.00 30.04 H new ATOM 0 HA ASP A 37 22.331 -1.457 -5.332 1.00 23.34 H new ATOM 0 HB2 ASP A 37 24.457 -2.321 -4.723 1.00 1.11 H new ATOM 0 HB3 ASP A 37 24.464 -1.484 -3.183 1.00 1.11 H new ATOM 539 N ARG A 38 21.707 0.015 -2.490 1.00 4.41 N ATOM 540 CA ARG A 38 20.695 0.216 -1.460 1.00 61.31 C ATOM 541 C ARG A 38 19.499 0.982 -2.016 1.00 14.52 C ATOM 542 O ARG A 38 18.423 0.996 -1.416 1.00 23.23 O ATOM 543 CB ARG A 38 21.290 0.970 -0.270 1.00 1.51 C ATOM 544 CG ARG A 38 22.426 0.229 0.415 1.00 23.01 C ATOM 545 CD ARG A 38 23.782 0.756 -0.027 1.00 43.32 C ATOM 546 NE ARG A 38 23.949 2.172 0.289 1.00 14.32 N ATOM 547 CZ ARG A 38 24.128 2.634 1.522 1.00 74.12 C ATOM 548 NH1 ARG A 38 24.164 1.796 2.548 1.00 32.44 N ATOM 549 NH2 ARG A 38 24.272 3.937 1.729 1.00 35.55 N ATOM 0 H ARG A 38 22.476 0.684 -2.461 1.00 4.41 H new ATOM 0 HA ARG A 38 20.353 -0.763 -1.125 1.00 61.31 H new ATOM 0 HB2 ARG A 38 21.653 1.940 -0.610 1.00 1.51 H new ATOM 0 HB3 ARG A 38 20.502 1.162 0.458 1.00 1.51 H new ATOM 0 HG2 ARG A 38 22.329 0.332 1.496 1.00 23.01 H new ATOM 0 HG3 ARG A 38 22.357 -0.835 0.189 1.00 23.01 H new ATOM 0 HD2 ARG A 38 24.570 0.181 0.459 1.00 43.32 H new ATOM 0 HD3 ARG A 38 23.896 0.609 -1.101 1.00 43.32 H new ATOM 0 HE ARG A 38 23.927 2.843 -0.479 1.00 14.32 H new ATOM 0 HH11 ARG A 38 24.054 0.794 2.392 1.00 32.44 H new ATOM 0 HH12 ARG A 38 24.302 2.153 3.494 1.00 32.44 H new ATOM 0 HH21 ARG A 38 24.245 4.585 0.941 1.00 35.55 H new ATOM 0 HH22 ARG A 38 24.409 4.291 2.676 1.00 35.55 H new ATOM 563 N HIS A 39 19.693 1.621 -3.165 1.00 63.35 N ATOM 564 CA HIS A 39 18.630 2.390 -3.802 1.00 63.04 C ATOM 565 C HIS A 39 17.362 1.553 -3.942 1.00 24.32 C ATOM 566 O HIS A 39 17.405 0.325 -3.859 1.00 71.35 O ATOM 567 CB HIS A 39 19.083 2.884 -5.177 1.00 13.23 C ATOM 568 CG HIS A 39 18.558 4.242 -5.528 1.00 15.24 C ATOM 569 ND1 HIS A 39 17.330 4.638 -5.939 1.00 11.04 N flip ATOM 570 CD2 HIS A 39 19.329 5.384 -5.476 1.00 62.30 C flip ATOM 571 CE1 HIS A 39 17.381 5.997 -6.125 1.00 43.21 C flip ATOM 572 NE2 HIS A 39 18.598 6.423 -5.838 1.00 4.20 N flip ATOM 0 H HIS A 39 20.577 1.622 -3.674 1.00 63.35 H new ATOM 0 HA HIS A 39 18.409 3.250 -3.170 1.00 63.04 H new ATOM 0 HB2 HIS A 39 20.172 2.906 -5.205 1.00 13.23 H new ATOM 0 HB3 HIS A 39 18.759 2.171 -5.935 1.00 13.23 H new ATOM 0 HD1 HIS A 39 16.518 4.038 -6.084 1.00 11.04 H new ATOM 0 HD2 HIS A 39 20.368 5.423 -5.185 1.00 62.30 H new ATOM 0 HE1 HIS A 39 16.560 6.617 -6.453 1.00 43.21 H new ATOM 580 N HIS A 40 16.235 2.225 -4.153 1.00 22.04 N ATOM 581 CA HIS A 40 14.955 1.543 -4.303 1.00 71.43 C ATOM 582 C HIS A 40 14.508 1.542 -5.762 1.00 12.20 C ATOM 583 O HIS A 40 14.905 2.406 -6.544 1.00 64.14 O ATOM 584 CB HIS A 40 13.891 2.211 -3.432 1.00 1.11 C ATOM 585 CG HIS A 40 13.379 3.500 -3.996 1.00 14.52 C ATOM 586 ND1 HIS A 40 14.037 4.568 -4.506 1.00 43.11 N flip ATOM 587 CD2 HIS A 40 12.036 3.805 -4.078 1.00 30.43 C flip ATOM 588 CE1 HIS A 40 13.090 5.487 -4.884 1.00 1.02 C flip ATOM 589 NE2 HIS A 40 11.891 5.003 -4.616 1.00 42.50 N flip ATOM 0 H HIS A 40 16.182 3.241 -4.224 1.00 22.04 H new ATOM 0 HA HIS A 40 15.082 0.510 -3.979 1.00 71.43 H new ATOM 0 HB2 HIS A 40 13.055 1.523 -3.302 1.00 1.11 H new ATOM 0 HB3 HIS A 40 14.308 2.397 -2.442 1.00 1.11 H new ATOM 0 HD2 HIS A 40 11.229 3.165 -3.753 1.00 30.43 H new ATOM 0 HE1 HIS A 40 13.293 6.450 -5.329 1.00 1.02 H new ATOM 0 HE2 HIS A 40 11.004 5.474 -4.794 1.00 42.50 H new ATOM 597 N CYS A 41 13.680 0.567 -6.122 1.00 15.34 N ATOM 598 CA CYS A 41 13.179 0.453 -7.486 1.00 70.11 C ATOM 599 C CYS A 41 11.658 0.332 -7.499 1.00 71.11 C ATOM 600 O CYS A 41 11.030 0.168 -6.454 1.00 31.23 O ATOM 601 CB CYS A 41 13.804 -0.758 -8.181 1.00 31.51 C ATOM 602 SG CYS A 41 12.745 -2.241 -8.187 1.00 14.50 S ATOM 0 H CYS A 41 13.342 -0.156 -5.487 1.00 15.34 H new ATOM 0 HA CYS A 41 13.458 1.358 -8.026 1.00 70.11 H new ATOM 0 HB2 CYS A 41 14.041 -0.490 -9.211 1.00 31.51 H new ATOM 0 HB3 CYS A 41 14.746 -0.999 -7.689 1.00 31.51 H new ATOM 607 N GLU A 42 11.073 0.414 -8.690 1.00 64.13 N ATOM 608 CA GLU A 42 9.626 0.314 -8.839 1.00 2.12 C ATOM 609 C GLU A 42 9.258 -0.715 -9.904 1.00 43.42 C ATOM 610 O GLU A 42 9.918 -0.816 -10.939 1.00 24.45 O ATOM 611 CB GLU A 42 9.033 1.677 -9.204 1.00 25.33 C ATOM 612 CG GLU A 42 9.520 2.810 -8.316 1.00 64.30 C ATOM 613 CD GLU A 42 8.920 4.149 -8.698 1.00 24.02 C ATOM 614 OE1 GLU A 42 8.364 4.253 -9.811 1.00 11.30 O ATOM 615 OE2 GLU A 42 9.007 5.092 -7.884 1.00 44.23 O ATOM 0 H GLU A 42 11.579 0.549 -9.565 1.00 64.13 H new ATOM 0 HA GLU A 42 9.210 -0.011 -7.885 1.00 2.12 H new ATOM 0 HB2 GLU A 42 9.282 1.906 -10.240 1.00 25.33 H new ATOM 0 HB3 GLU A 42 7.946 1.619 -9.142 1.00 25.33 H new ATOM 0 HG2 GLU A 42 9.270 2.587 -7.279 1.00 64.30 H new ATOM 0 HG3 GLU A 42 10.607 2.872 -8.376 1.00 64.30 H new ATOM 622 N TYR A 43 8.201 -1.475 -9.643 1.00 60.23 N ATOM 623 CA TYR A 43 7.746 -2.498 -10.577 1.00 63.44 C ATOM 624 C TYR A 43 6.227 -2.474 -10.715 1.00 21.01 C ATOM 625 O TYR A 43 5.501 -2.611 -9.730 1.00 61.21 O ATOM 626 CB TYR A 43 8.206 -3.882 -10.114 1.00 55.12 C ATOM 627 CG TYR A 43 7.555 -5.020 -10.868 1.00 43.34 C ATOM 628 CD1 TYR A 43 8.149 -5.554 -12.005 1.00 61.42 C ATOM 629 CD2 TYR A 43 6.347 -5.559 -10.445 1.00 61.32 C ATOM 630 CE1 TYR A 43 7.559 -6.593 -12.698 1.00 75.51 C ATOM 631 CE2 TYR A 43 5.750 -6.599 -11.131 1.00 20.31 C ATOM 632 CZ TYR A 43 6.359 -7.113 -12.257 1.00 4.23 C ATOM 633 OH TYR A 43 5.767 -8.148 -12.943 1.00 41.23 O ATOM 0 H TYR A 43 7.643 -1.402 -8.792 1.00 60.23 H new ATOM 0 HA TYR A 43 8.184 -2.284 -11.552 1.00 63.44 H new ATOM 0 HB2 TYR A 43 9.288 -3.953 -10.228 1.00 55.12 H new ATOM 0 HB3 TYR A 43 7.990 -3.991 -9.051 1.00 55.12 H new ATOM 0 HD1 TYR A 43 9.088 -5.150 -12.353 1.00 61.42 H new ATOM 0 HD2 TYR A 43 5.866 -5.158 -9.565 1.00 61.32 H new ATOM 0 HE1 TYR A 43 8.034 -6.996 -13.580 1.00 75.51 H new ATOM 0 HE2 TYR A 43 4.811 -7.008 -10.787 1.00 20.31 H new ATOM 0 HH TYR A 43 4.929 -8.397 -12.500 1.00 41.23 H new ATOM 643 N ASP A 44 5.754 -2.299 -11.944 1.00 32.13 N ATOM 644 CA ASP A 44 4.321 -2.258 -12.213 1.00 21.43 C ATOM 645 C ASP A 44 3.759 -3.667 -12.378 1.00 11.13 C ATOM 646 O ASP A 44 3.926 -4.293 -13.424 1.00 13.22 O ATOM 647 CB ASP A 44 4.040 -1.433 -13.469 1.00 73.12 C ATOM 648 CG ASP A 44 4.345 0.039 -13.275 1.00 52.23 C ATOM 649 OD1 ASP A 44 3.638 0.692 -12.479 1.00 11.11 O ATOM 650 OD2 ASP A 44 5.291 0.538 -13.919 1.00 50.41 O ATOM 0 H ASP A 44 6.342 -2.183 -12.770 1.00 32.13 H new ATOM 0 HA ASP A 44 3.829 -1.787 -11.362 1.00 21.43 H new ATOM 0 HB2 ASP A 44 4.637 -1.819 -14.295 1.00 73.12 H new ATOM 0 HB3 ASP A 44 2.994 -1.550 -13.751 1.00 73.12 H new ATOM 655 N GLU A 45 3.093 -4.159 -11.337 1.00 44.32 N ATOM 656 CA GLU A 45 2.509 -5.494 -11.367 1.00 72.23 C ATOM 657 C GLU A 45 1.354 -5.560 -12.362 1.00 74.13 C ATOM 658 O GLU A 45 1.086 -6.608 -12.952 1.00 3.32 O ATOM 659 CB GLU A 45 2.019 -5.892 -9.973 1.00 70.24 C ATOM 660 CG GLU A 45 3.106 -5.854 -8.912 1.00 70.04 C ATOM 661 CD GLU A 45 2.550 -5.672 -7.514 1.00 13.24 C ATOM 662 OE1 GLU A 45 2.158 -6.684 -6.895 1.00 51.31 O ATOM 663 OE2 GLU A 45 2.506 -4.518 -7.038 1.00 32.35 O ATOM 0 H GLU A 45 2.945 -3.653 -10.464 1.00 44.32 H new ATOM 0 HA GLU A 45 3.281 -6.194 -11.686 1.00 72.23 H new ATOM 0 HB2 GLU A 45 1.210 -5.224 -9.677 1.00 70.24 H new ATOM 0 HB3 GLU A 45 1.601 -6.898 -10.017 1.00 70.24 H new ATOM 0 HG2 GLU A 45 3.681 -6.779 -8.953 1.00 70.04 H new ATOM 0 HG3 GLU A 45 3.796 -5.040 -9.133 1.00 70.04 H new ATOM 670 N HIS A 46 0.671 -4.434 -12.544 1.00 4.35 N ATOM 671 CA HIS A 46 -0.455 -4.363 -13.467 1.00 14.41 C ATOM 672 C HIS A 46 0.030 -4.212 -14.906 1.00 32.24 C ATOM 673 O HIS A 46 -0.668 -4.585 -15.849 1.00 70.42 O ATOM 674 CB HIS A 46 -1.370 -3.193 -13.100 1.00 23.31 C ATOM 675 CG HIS A 46 -0.787 -1.852 -13.424 1.00 63.44 C ATOM 676 ND1 HIS A 46 0.457 -1.356 -13.227 1.00 70.12 N flip ATOM 677 CD2 HIS A 46 -1.509 -0.843 -14.025 1.00 21.53 C flip ATOM 678 CE1 HIS A 46 0.464 -0.070 -13.708 1.00 33.04 C flip ATOM 679 NE2 HIS A 46 -0.734 0.215 -14.185 1.00 31.32 N flip ATOM 0 H HIS A 46 0.878 -3.558 -12.064 1.00 4.35 H new ATOM 0 HA HIS A 46 -1.017 -5.294 -13.387 1.00 14.41 H new ATOM 0 HB2 HIS A 46 -2.318 -3.305 -13.627 1.00 23.31 H new ATOM 0 HB3 HIS A 46 -1.591 -3.236 -12.033 1.00 23.31 H new ATOM 0 HD2 HIS A 46 -2.546 -0.907 -14.319 1.00 21.53 H new ATOM 0 HE1 HIS A 46 1.311 0.600 -13.698 1.00 33.04 H new ATOM 0 HE2 HIS A 46 -1.013 1.101 -14.605 1.00 31.32 H new ATOM 687 N HIS A 47 1.229 -3.663 -15.066 1.00 45.32 N ATOM 688 CA HIS A 47 1.808 -3.463 -16.390 1.00 52.12 C ATOM 689 C HIS A 47 2.833 -4.548 -16.705 1.00 3.15 C ATOM 690 O HIS A 47 3.376 -4.604 -17.809 1.00 14.35 O ATOM 691 CB HIS A 47 2.463 -2.084 -16.481 1.00 73.21 C ATOM 692 CG HIS A 47 1.994 -1.274 -17.650 1.00 71.34 C ATOM 693 ND1 HIS A 47 2.831 -0.467 -18.391 1.00 64.32 N ATOM 694 CD2 HIS A 47 0.766 -1.151 -18.207 1.00 21.40 C ATOM 695 CE1 HIS A 47 2.139 0.118 -19.352 1.00 12.33 C ATOM 696 NE2 HIS A 47 0.883 -0.280 -19.262 1.00 73.42 N ATOM 0 H HIS A 47 1.819 -3.348 -14.296 1.00 45.32 H new ATOM 0 HA HIS A 47 1.004 -3.524 -17.123 1.00 52.12 H new ATOM 0 HB2 HIS A 47 2.260 -1.533 -15.563 1.00 73.21 H new ATOM 0 HB3 HIS A 47 3.544 -2.208 -16.546 1.00 73.21 H new ATOM 0 HD2 HIS A 47 -0.137 -1.646 -17.882 1.00 21.40 H new ATOM 0 HE1 HIS A 47 2.533 0.805 -20.086 1.00 12.33 H new ATOM 0 HE2 HIS A 47 0.123 0.012 -19.876 1.00 73.42 H new ATOM 704 N LYS A 48 3.095 -5.409 -15.727 1.00 5.53 N ATOM 705 CA LYS A 48 4.055 -6.493 -15.898 1.00 2.31 C ATOM 706 C LYS A 48 5.387 -5.963 -16.420 1.00 71.11 C ATOM 707 O LYS A 48 5.983 -6.543 -17.327 1.00 65.24 O ATOM 708 CB LYS A 48 3.500 -7.545 -16.860 1.00 63.42 C ATOM 709 CG LYS A 48 2.154 -8.107 -16.437 1.00 22.13 C ATOM 710 CD LYS A 48 1.130 -8.003 -17.554 1.00 51.13 C ATOM 711 CE LYS A 48 0.443 -6.646 -17.556 1.00 11.11 C ATOM 712 NZ LYS A 48 0.651 -5.920 -18.840 1.00 32.53 N ATOM 0 H LYS A 48 2.655 -5.377 -14.807 1.00 5.53 H new ATOM 0 HA LYS A 48 4.224 -6.953 -14.924 1.00 2.31 H new ATOM 0 HB2 LYS A 48 3.404 -7.103 -17.852 1.00 63.42 H new ATOM 0 HB3 LYS A 48 4.216 -8.363 -16.943 1.00 63.42 H new ATOM 0 HG2 LYS A 48 2.270 -9.151 -16.145 1.00 22.13 H new ATOM 0 HG3 LYS A 48 1.793 -7.569 -15.560 1.00 22.13 H new ATOM 0 HD2 LYS A 48 1.620 -8.165 -18.514 1.00 51.13 H new ATOM 0 HD3 LYS A 48 0.384 -8.789 -17.440 1.00 51.13 H new ATOM 0 HE2 LYS A 48 -0.625 -6.780 -17.383 1.00 11.11 H new ATOM 0 HE3 LYS A 48 0.826 -6.044 -16.732 1.00 11.11 H new ATOM 0 HZ1 LYS A 48 -0.058 -5.164 -18.930 1.00 32.53 H new ATOM 0 HZ2 LYS A 48 1.604 -5.504 -18.853 1.00 32.53 H new ATOM 0 HZ3 LYS A 48 0.552 -6.584 -19.634 1.00 32.53 H new ATOM 726 N ARG A 49 5.848 -4.859 -15.841 1.00 31.54 N ATOM 727 CA ARG A 49 7.109 -4.252 -16.248 1.00 23.52 C ATOM 728 C ARG A 49 7.944 -3.865 -15.031 1.00 23.43 C ATOM 729 O ARG A 49 7.406 -3.562 -13.966 1.00 74.10 O ATOM 730 CB ARG A 49 6.850 -3.019 -17.115 1.00 31.12 C ATOM 731 CG ARG A 49 5.886 -3.273 -18.262 1.00 15.11 C ATOM 732 CD ARG A 49 6.339 -2.577 -19.536 1.00 24.14 C ATOM 733 NE ARG A 49 5.996 -3.344 -20.730 1.00 42.22 N ATOM 734 CZ ARG A 49 4.752 -3.510 -21.164 1.00 72.14 C ATOM 735 NH1 ARG A 49 3.738 -2.966 -20.506 1.00 20.14 N ATOM 736 NH2 ARG A 49 4.520 -4.222 -22.260 1.00 53.41 N ATOM 0 H ARG A 49 5.367 -4.367 -15.088 1.00 31.54 H new ATOM 0 HA ARG A 49 7.665 -4.987 -16.830 1.00 23.52 H new ATOM 0 HB2 ARG A 49 6.453 -2.221 -16.488 1.00 31.12 H new ATOM 0 HB3 ARG A 49 7.798 -2.664 -17.520 1.00 31.12 H new ATOM 0 HG2 ARG A 49 5.806 -4.345 -18.441 1.00 15.11 H new ATOM 0 HG3 ARG A 49 4.892 -2.921 -17.988 1.00 15.11 H new ATOM 0 HD2 ARG A 49 5.878 -1.591 -19.594 1.00 24.14 H new ATOM 0 HD3 ARG A 49 7.418 -2.423 -19.501 1.00 24.14 H new ATOM 0 HE ARG A 49 6.753 -3.776 -21.260 1.00 42.22 H new ATOM 0 HH11 ARG A 49 3.912 -2.418 -19.664 1.00 20.14 H new ATOM 0 HH12 ARG A 49 2.784 -3.095 -20.842 1.00 20.14 H new ATOM 0 HH21 ARG A 49 5.297 -4.642 -22.769 1.00 53.41 H new ATOM 0 HH22 ARG A 49 3.564 -4.349 -22.593 1.00 53.41 H new ATOM 750 N VAL A 50 9.263 -3.879 -15.196 1.00 2.43 N ATOM 751 CA VAL A 50 10.173 -3.529 -14.111 1.00 51.44 C ATOM 752 C VAL A 50 10.841 -2.182 -14.368 1.00 30.45 C ATOM 753 O VAL A 50 11.239 -1.879 -15.493 1.00 35.15 O ATOM 754 CB VAL A 50 11.261 -4.602 -13.923 1.00 44.04 C ATOM 755 CG1 VAL A 50 11.707 -4.662 -12.470 1.00 75.52 C ATOM 756 CG2 VAL A 50 10.758 -5.959 -14.392 1.00 53.32 C ATOM 0 H VAL A 50 9.725 -4.129 -16.070 1.00 2.43 H new ATOM 0 HA VAL A 50 9.574 -3.467 -13.202 1.00 51.44 H new ATOM 0 HB VAL A 50 12.124 -4.330 -14.531 1.00 44.04 H new ATOM 0 HG11 VAL A 50 12.476 -5.426 -12.357 1.00 75.52 H new ATOM 0 HG12 VAL A 50 12.111 -3.694 -12.173 1.00 75.52 H new ATOM 0 HG13 VAL A 50 10.854 -4.909 -11.838 1.00 75.52 H new ATOM 0 HG21 VAL A 50 11.540 -6.705 -14.252 1.00 53.32 H new ATOM 0 HG22 VAL A 50 9.879 -6.241 -13.813 1.00 53.32 H new ATOM 0 HG23 VAL A 50 10.494 -5.904 -15.448 1.00 53.32 H new ATOM 766 N ASP A 51 10.962 -1.379 -13.317 1.00 13.24 N ATOM 767 CA ASP A 51 11.584 -0.064 -13.427 1.00 34.33 C ATOM 768 C ASP A 51 12.612 0.145 -12.319 1.00 55.01 C ATOM 769 O ASP A 51 12.429 -0.318 -11.193 1.00 24.22 O ATOM 770 CB ASP A 51 10.520 1.033 -13.367 1.00 1.33 C ATOM 771 CG ASP A 51 9.367 0.775 -14.317 1.00 22.13 C ATOM 772 OD1 ASP A 51 8.224 0.629 -13.836 1.00 75.34 O ATOM 773 OD2 ASP A 51 9.608 0.720 -15.541 1.00 24.25 O ATOM 0 H ASP A 51 10.638 -1.615 -12.379 1.00 13.24 H new ATOM 0 HA ASP A 51 12.096 -0.010 -14.388 1.00 34.33 H new ATOM 0 HB2 ASP A 51 10.138 1.109 -12.349 1.00 1.33 H new ATOM 0 HB3 ASP A 51 10.978 1.992 -13.608 1.00 1.33 H new ATOM 778 N CYS A 52 13.693 0.845 -12.647 1.00 34.32 N ATOM 779 CA CYS A 52 14.751 1.115 -11.681 1.00 61.43 C ATOM 780 C CYS A 52 14.957 2.616 -11.506 1.00 10.45 C ATOM 781 O CYS A 52 14.123 3.420 -11.922 1.00 70.43 O ATOM 782 CB CYS A 52 16.058 0.458 -12.130 1.00 4.54 C ATOM 783 SG CYS A 52 16.233 -1.280 -11.614 1.00 11.01 S ATOM 0 H CYS A 52 13.859 1.235 -13.575 1.00 34.32 H new ATOM 0 HA CYS A 52 14.451 0.694 -10.722 1.00 61.43 H new ATOM 0 HB2 CYS A 52 16.124 0.511 -13.217 1.00 4.54 H new ATOM 0 HB3 CYS A 52 16.895 1.030 -11.731 1.00 4.54 H new ATOM 788 N GLN A 53 16.073 2.987 -10.886 1.00 62.52 N ATOM 789 CA GLN A 53 16.388 4.391 -10.655 1.00 42.31 C ATOM 790 C GLN A 53 16.603 5.125 -11.975 1.00 13.33 C ATOM 791 O GLN A 53 17.626 4.949 -12.637 1.00 72.31 O ATOM 792 CB GLN A 53 17.635 4.519 -9.778 1.00 63.35 C ATOM 793 CG GLN A 53 18.244 5.912 -9.785 1.00 62.55 C ATOM 794 CD GLN A 53 19.733 5.896 -10.071 1.00 1.15 C ATOM 795 OE1 GLN A 53 20.549 6.155 -9.185 1.00 40.35 O ATOM 796 NE2 GLN A 53 20.095 5.591 -11.311 1.00 44.11 N ATOM 0 H GLN A 53 16.774 2.334 -10.535 1.00 62.52 H new ATOM 0 HA GLN A 53 15.542 4.847 -10.140 1.00 42.31 H new ATOM 0 HB2 GLN A 53 17.378 4.249 -8.754 1.00 63.35 H new ATOM 0 HB3 GLN A 53 18.383 3.803 -10.118 1.00 63.35 H new ATOM 0 HG2 GLN A 53 17.740 6.521 -10.536 1.00 62.55 H new ATOM 0 HG3 GLN A 53 18.068 6.386 -8.819 1.00 62.55 H new ATOM 0 HE21 GLN A 53 19.385 5.383 -12.013 1.00 44.11 H new ATOM 0 HE22 GLN A 53 21.083 5.564 -11.562 1.00 44.11 H new ATOM 805 N THR A 54 15.631 5.950 -12.352 1.00 52.13 N ATOM 806 CA THR A 54 15.712 6.710 -13.593 1.00 62.24 C ATOM 807 C THR A 54 15.508 8.199 -13.341 1.00 11.12 C ATOM 808 O THR A 54 14.824 8.606 -12.401 1.00 25.10 O ATOM 809 CB THR A 54 14.668 6.226 -14.618 1.00 0.45 C ATOM 810 OG1 THR A 54 14.294 7.305 -15.482 1.00 13.02 O ATOM 811 CG2 THR A 54 13.434 5.681 -13.915 1.00 72.44 C ATOM 0 H THR A 54 14.778 6.109 -11.815 1.00 52.13 H new ATOM 0 HA THR A 54 16.711 6.547 -13.998 1.00 62.24 H new ATOM 0 HB THR A 54 15.114 5.426 -15.209 1.00 0.45 H new ATOM 0 HG1 THR A 54 13.369 7.180 -15.780 1.00 13.02 H new ATOM 0 HG21 THR A 54 12.711 5.345 -14.658 1.00 72.44 H new ATOM 0 HG22 THR A 54 13.718 4.842 -13.280 1.00 72.44 H new ATOM 0 HG23 THR A 54 12.988 6.465 -13.303 1.00 72.44 H new ATOM 819 N PRO A 55 16.113 9.034 -14.199 1.00 10.14 N ATOM 820 CA PRO A 55 16.011 10.492 -14.089 1.00 53.32 C ATOM 821 C PRO A 55 14.614 11.002 -14.426 1.00 14.34 C ATOM 822 O PRO A 55 14.027 10.615 -15.437 1.00 2.34 O ATOM 823 CB PRO A 55 17.026 10.997 -15.117 1.00 42.32 C ATOM 824 CG PRO A 55 17.137 9.895 -16.113 1.00 61.01 C ATOM 825 CD PRO A 55 16.943 8.619 -15.342 1.00 21.12 C ATOM 0 HA PRO A 55 16.203 10.839 -13.074 1.00 53.32 H new ATOM 0 HB2 PRO A 55 16.688 11.921 -15.586 1.00 42.32 H new ATOM 0 HB3 PRO A 55 17.989 11.209 -14.652 1.00 42.32 H new ATOM 0 HG2 PRO A 55 16.384 9.997 -16.894 1.00 61.01 H new ATOM 0 HG3 PRO A 55 18.110 9.910 -16.605 1.00 61.01 H new ATOM 0 HD2 PRO A 55 16.447 7.858 -15.944 1.00 21.12 H new ATOM 0 HD3 PRO A 55 17.894 8.198 -15.016 1.00 21.12 H new ATOM 833 N VAL A 56 14.085 11.874 -13.572 1.00 60.50 N ATOM 834 CA VAL A 56 12.757 12.438 -13.780 1.00 31.01 C ATOM 835 C VAL A 56 12.694 13.885 -13.305 1.00 44.31 C ATOM 836 O VAL A 56 13.200 14.790 -13.970 1.00 32.24 O ATOM 837 CB VAL A 56 11.678 11.621 -13.044 1.00 63.21 C ATOM 838 CG1 VAL A 56 11.751 11.868 -11.545 1.00 55.41 C ATOM 839 CG2 VAL A 56 10.296 11.957 -13.582 1.00 51.35 C ATOM 0 H VAL A 56 14.556 12.205 -12.730 1.00 60.50 H new ATOM 0 HA VAL A 56 12.562 12.401 -14.852 1.00 31.01 H new ATOM 0 HB VAL A 56 11.864 10.562 -13.223 1.00 63.21 H new ATOM 0 HG11 VAL A 56 10.981 11.283 -11.042 1.00 55.41 H new ATOM 0 HG12 VAL A 56 12.732 11.572 -11.175 1.00 55.41 H new ATOM 0 HG13 VAL A 56 11.592 12.927 -11.343 1.00 55.41 H new ATOM 0 HG21 VAL A 56 9.546 11.371 -13.051 1.00 51.35 H new ATOM 0 HG22 VAL A 56 10.097 13.019 -13.436 1.00 51.35 H new ATOM 0 HG23 VAL A 56 10.253 11.723 -14.646 1.00 51.35 H new TER 849 VAL A 56