USER MOD reduce.3.24.130724 H: found=0, std=0, add=419, rem=0, adj=15 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= -1.37 X(o=-1.4,f=-1.1) USER MOD Set 1.2: A 40 HIS :FLIP no HD1:sc=-0.00746 F(o=-2.2,f=-1.1) USER MOD Set 1.3: A 53 GLN : amide:sc= 0.229 K(o=-1.1,f=-4.4!) USER MOD Set 2.1: A 7 SER OG : rot -100:sc= 1.21 USER MOD Set 2.2: A 12 THR OG1 : rot 20:sc= 0.0718 USER MOD Set 3.1: A 11 ASN : amide:sc= -2.65 K(o=-2.5,f=-4.2!) USER MOD Set 3.2: A 28 SER OG : rot 35:sc= 0.189 USER MOD Single : A 1 LYS N :NH3+ -158:sc= 0.00275 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 HIS : no HD1:sc= -0.146 X(o=-0.15,f=0) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 121:sc= 1.49 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= -2.32 K(o=-2.3,f=-6.8!) USER MOD Single : A 22 HIS : no HD1:sc= -0.365 X(o=-0.37,f=-0.02) USER MOD Single : A 25 ASN :FLIP amide:sc= -0.0204 F(o=-1.1,f=-0.02) USER MOD Single : A 31 ASN :FLIP amide:sc= -0.154 F(o=-0.83,f=-0.15) USER MOD Single : A 32 LYS NZ :NH3+ -136:sc= -0.279 (180deg=-2.62!) 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 : no HD1:sc= -2.51 K(o=-2.5,f=-5.3!) USER MOD Single : A 47 HIS : no HE2:sc= 0.242 K(o=0.24,f=-0.85) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 THR OG1 : rot 180:sc= -0.953 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.616 0.958 -1.132 1.00 25.35 N ATOM 2 CA LYS A 1 2.084 0.063 -2.184 1.00 3.42 C ATOM 3 C LYS A 1 3.287 -0.749 -1.713 1.00 54.21 C ATOM 4 O LYS A 1 3.750 -0.593 -0.583 1.00 53.40 O ATOM 5 CB LYS A 1 2.454 0.864 -3.435 1.00 23.24 C ATOM 6 CG LYS A 1 1.652 0.476 -4.665 1.00 20.44 C ATOM 7 CD LYS A 1 2.537 0.364 -5.895 1.00 34.21 C ATOM 8 CE LYS A 1 2.661 1.698 -6.615 1.00 22.21 C ATOM 9 NZ LYS A 1 4.008 2.305 -6.428 1.00 11.30 N ATOM 0 H1 LYS A 1 0.623 1.213 -1.309 1.00 25.35 H new ATOM 0 H2 LYS A 1 1.692 0.481 -0.211 1.00 25.35 H new ATOM 0 H3 LYS A 1 2.199 1.819 -1.124 1.00 25.35 H new ATOM 0 HA LYS A 1 1.275 -0.627 -2.427 1.00 3.42 H new ATOM 0 HB2 LYS A 1 2.305 1.925 -3.234 1.00 23.24 H new ATOM 0 HB3 LYS A 1 3.515 0.725 -3.645 1.00 23.24 H new ATOM 0 HG2 LYS A 1 1.151 -0.476 -4.488 1.00 20.44 H new ATOM 0 HG3 LYS A 1 0.874 1.218 -4.842 1.00 20.44 H new ATOM 0 HD2 LYS A 1 3.527 0.014 -5.602 1.00 34.21 H new ATOM 0 HD3 LYS A 1 2.124 -0.381 -6.575 1.00 34.21 H new ATOM 0 HE2 LYS A 1 2.471 1.556 -7.679 1.00 22.21 H new ATOM 0 HE3 LYS A 1 1.899 2.383 -6.244 1.00 22.21 H new ATOM 0 HZ1 LYS A 1 4.053 3.213 -6.934 1.00 11.30 H new ATOM 0 HZ2 LYS A 1 4.179 2.464 -5.415 1.00 11.30 H new ATOM 0 HZ3 LYS A 1 4.734 1.662 -6.805 1.00 11.30 H new ATOM 23 N PHE A 2 3.789 -1.615 -2.587 1.00 34.01 N ATOM 24 CA PHE A 2 4.938 -2.451 -2.260 1.00 73.34 C ATOM 25 C PHE A 2 6.241 -1.680 -2.445 1.00 24.13 C ATOM 26 O PHE A 2 6.243 -0.548 -2.927 1.00 22.23 O ATOM 27 CB PHE A 2 4.947 -3.707 -3.135 1.00 14.30 C ATOM 28 CG PHE A 2 5.400 -3.453 -4.544 1.00 42.51 C ATOM 29 CD1 PHE A 2 4.478 -3.210 -5.550 1.00 24.23 C ATOM 30 CD2 PHE A 2 6.749 -3.456 -4.863 1.00 74.41 C ATOM 31 CE1 PHE A 2 4.893 -2.976 -6.847 1.00 55.54 C ATOM 32 CE2 PHE A 2 7.169 -3.222 -6.159 1.00 14.13 C ATOM 33 CZ PHE A 2 6.239 -2.982 -7.152 1.00 65.43 C ATOM 0 H PHE A 2 3.418 -1.756 -3.527 1.00 34.01 H new ATOM 0 HA PHE A 2 4.856 -2.746 -1.214 1.00 73.34 H new ATOM 0 HB2 PHE A 2 5.600 -4.452 -2.681 1.00 14.30 H new ATOM 0 HB3 PHE A 2 3.944 -4.133 -3.156 1.00 14.30 H new ATOM 0 HD1 PHE A 2 3.423 -3.203 -5.317 1.00 24.23 H new ATOM 0 HD2 PHE A 2 7.480 -3.643 -4.090 1.00 74.41 H new ATOM 0 HE1 PHE A 2 4.164 -2.788 -7.622 1.00 55.54 H new ATOM 0 HE2 PHE A 2 8.223 -3.227 -6.395 1.00 14.13 H new ATOM 0 HZ PHE A 2 6.565 -2.799 -8.165 1.00 65.43 H new ATOM 43 N GLY A 3 7.350 -2.303 -2.056 1.00 44.43 N ATOM 44 CA GLY A 3 8.645 -1.661 -2.186 1.00 5.44 C ATOM 45 C GLY A 3 9.768 -2.657 -2.399 1.00 53.14 C ATOM 46 O GLY A 3 9.806 -3.706 -1.758 1.00 62.11 O ATOM 0 H GLY A 3 7.374 -3.240 -1.654 1.00 44.43 H new ATOM 0 HA2 GLY A 3 8.619 -0.963 -3.023 1.00 5.44 H new ATOM 0 HA3 GLY A 3 8.848 -1.075 -1.289 1.00 5.44 H new ATOM 50 N GLY A 4 10.684 -2.329 -3.306 1.00 11.05 N ATOM 51 CA GLY A 4 11.799 -3.214 -3.587 1.00 74.34 C ATOM 52 C GLY A 4 13.130 -2.490 -3.582 1.00 21.04 C ATOM 53 O GLY A 4 13.178 -1.269 -3.441 1.00 42.54 O ATOM 0 H GLY A 4 10.673 -1.467 -3.851 1.00 11.05 H new ATOM 0 HA2 GLY A 4 11.821 -4.013 -2.845 1.00 74.34 H new ATOM 0 HA3 GLY A 4 11.649 -3.685 -4.558 1.00 74.34 H new ATOM 57 N GLU A 5 14.214 -3.245 -3.733 1.00 33.33 N ATOM 58 CA GLU A 5 15.552 -2.667 -3.742 1.00 1.35 C ATOM 59 C GLU A 5 16.196 -2.806 -5.118 1.00 0.00 C ATOM 60 O GLU A 5 15.872 -3.719 -5.878 1.00 52.22 O ATOM 61 CB GLU A 5 16.430 -3.341 -2.685 1.00 42.41 C ATOM 62 CG GLU A 5 15.762 -3.463 -1.326 1.00 74.42 C ATOM 63 CD GLU A 5 16.668 -4.091 -0.285 1.00 12.43 C ATOM 64 OE1 GLU A 5 17.566 -3.385 0.222 1.00 75.22 O ATOM 65 OE2 GLU A 5 16.480 -5.286 0.024 1.00 50.23 O ATOM 0 H GLU A 5 14.191 -4.258 -3.851 1.00 33.33 H new ATOM 0 HA GLU A 5 15.463 -1.606 -3.508 1.00 1.35 H new ATOM 0 HB2 GLU A 5 16.706 -4.336 -3.035 1.00 42.41 H new ATOM 0 HB3 GLU A 5 17.354 -2.773 -2.577 1.00 42.41 H new ATOM 0 HG2 GLU A 5 15.455 -2.474 -0.986 1.00 74.42 H new ATOM 0 HG3 GLU A 5 14.856 -4.062 -1.423 1.00 74.42 H new ATOM 72 N CYS A 6 17.110 -1.894 -5.432 1.00 52.22 N ATOM 73 CA CYS A 6 17.799 -1.912 -6.716 1.00 65.45 C ATOM 74 C CYS A 6 19.307 -2.043 -6.522 1.00 64.42 C ATOM 75 O CYS A 6 19.882 -1.440 -5.616 1.00 53.00 O ATOM 76 CB CYS A 6 17.485 -0.641 -7.507 1.00 15.44 C ATOM 77 SG CYS A 6 18.136 -0.642 -9.208 1.00 12.11 S ATOM 0 H CYS A 6 17.391 -1.133 -4.814 1.00 52.22 H new ATOM 0 HA CYS A 6 17.445 -2.777 -7.277 1.00 65.45 H new ATOM 0 HB2 CYS A 6 16.404 -0.507 -7.544 1.00 15.44 H new ATOM 0 HB3 CYS A 6 17.895 0.216 -6.973 1.00 15.44 H new ATOM 82 N SER A 7 19.942 -2.836 -7.380 1.00 43.20 N ATOM 83 CA SER A 7 21.383 -3.049 -7.301 1.00 74.32 C ATOM 84 C SER A 7 22.122 -2.132 -8.271 1.00 75.53 C ATOM 85 O SER A 7 21.558 -1.682 -9.270 1.00 62.40 O ATOM 86 CB SER A 7 21.720 -4.510 -7.605 1.00 23.22 C ATOM 87 OG SER A 7 20.572 -5.220 -8.035 1.00 60.33 O ATOM 0 H SER A 7 19.482 -3.341 -8.137 1.00 43.20 H new ATOM 0 HA SER A 7 21.706 -2.812 -6.287 1.00 74.32 H new ATOM 0 HB2 SER A 7 22.490 -4.556 -8.376 1.00 23.22 H new ATOM 0 HB3 SER A 7 22.132 -4.984 -6.714 1.00 23.22 H new ATOM 0 HG SER A 7 20.210 -5.741 -7.288 1.00 60.33 H new ATOM 93 N LEU A 8 23.386 -1.860 -7.970 1.00 43.43 N ATOM 94 CA LEU A 8 24.205 -0.996 -8.815 1.00 34.32 C ATOM 95 C LEU A 8 24.750 -1.766 -10.014 1.00 14.42 C ATOM 96 O LEU A 8 24.588 -1.346 -11.160 1.00 70.42 O ATOM 97 CB LEU A 8 25.360 -0.405 -8.006 1.00 23.15 C ATOM 98 CG LEU A 8 26.438 0.324 -8.809 1.00 21.05 C ATOM 99 CD1 LEU A 8 25.811 1.122 -9.941 1.00 45.41 C ATOM 100 CD2 LEU A 8 27.256 1.232 -7.902 1.00 12.31 C ATOM 0 H LEU A 8 23.867 -2.224 -7.148 1.00 43.43 H new ATOM 0 HA LEU A 8 23.575 -0.186 -9.183 1.00 34.32 H new ATOM 0 HB2 LEU A 8 24.947 0.290 -7.275 1.00 23.15 H new ATOM 0 HB3 LEU A 8 25.835 -1.211 -7.446 1.00 23.15 H new ATOM 0 HG LEU A 8 27.107 -0.419 -9.243 1.00 21.05 H new ATOM 0 HD11 LEU A 8 26.593 1.634 -10.502 1.00 45.41 H new ATOM 0 HD12 LEU A 8 25.270 0.448 -10.605 1.00 45.41 H new ATOM 0 HD13 LEU A 8 25.120 1.857 -9.529 1.00 45.41 H new ATOM 0 HD21 LEU A 8 28.018 1.743 -8.490 1.00 12.31 H new ATOM 0 HD22 LEU A 8 26.601 1.970 -7.439 1.00 12.31 H new ATOM 0 HD23 LEU A 8 27.736 0.635 -7.126 1.00 12.31 H new ATOM 112 N LYS A 9 25.395 -2.895 -9.742 1.00 75.10 N ATOM 113 CA LYS A 9 25.961 -3.726 -10.798 1.00 31.34 C ATOM 114 C LYS A 9 24.934 -4.731 -11.309 1.00 55.13 C ATOM 115 O LYS A 9 24.784 -4.921 -12.517 1.00 1.21 O ATOM 116 CB LYS A 9 27.200 -4.464 -10.285 1.00 33.14 C ATOM 117 CG LYS A 9 28.498 -3.714 -10.527 1.00 61.33 C ATOM 118 CD LYS A 9 28.785 -2.720 -9.414 1.00 75.42 C ATOM 119 CE LYS A 9 30.233 -2.798 -8.957 1.00 1.02 C ATOM 120 NZ LYS A 9 30.444 -3.888 -7.964 1.00 53.21 N ATOM 0 H LYS A 9 25.539 -3.256 -8.799 1.00 75.10 H new ATOM 0 HA LYS A 9 26.248 -3.075 -11.624 1.00 31.34 H new ATOM 0 HB2 LYS A 9 27.088 -4.645 -9.216 1.00 33.14 H new ATOM 0 HB3 LYS A 9 27.258 -5.439 -10.769 1.00 33.14 H new ATOM 0 HG2 LYS A 9 29.321 -4.425 -10.602 1.00 61.33 H new ATOM 0 HG3 LYS A 9 28.443 -3.188 -11.480 1.00 61.33 H new ATOM 0 HD2 LYS A 9 28.566 -1.710 -9.761 1.00 75.42 H new ATOM 0 HD3 LYS A 9 28.125 -2.917 -8.569 1.00 75.42 H new ATOM 0 HE2 LYS A 9 30.878 -2.963 -9.820 1.00 1.02 H new ATOM 0 HE3 LYS A 9 30.527 -1.845 -8.518 1.00 1.02 H new ATOM 0 HZ1 LYS A 9 31.444 -3.908 -7.678 1.00 53.21 H new ATOM 0 HZ2 LYS A 9 29.848 -3.717 -7.129 1.00 53.21 H new ATOM 0 HZ3 LYS A 9 30.188 -4.801 -8.391 1.00 53.21 H new ATOM 134 N HIS A 10 24.226 -5.371 -10.384 1.00 23.15 N ATOM 135 CA HIS A 10 23.211 -6.355 -10.742 1.00 11.02 C ATOM 136 C HIS A 10 21.859 -5.684 -10.967 1.00 45.41 C ATOM 137 O HIS A 10 20.816 -6.332 -10.904 1.00 13.44 O ATOM 138 CB HIS A 10 23.090 -7.416 -9.648 1.00 22.14 C ATOM 139 CG HIS A 10 24.379 -8.117 -9.348 1.00 65.12 C ATOM 140 ND1 HIS A 10 24.617 -9.433 -9.686 1.00 41.44 N ATOM 141 CD2 HIS A 10 25.506 -7.677 -8.740 1.00 32.22 C ATOM 142 CE1 HIS A 10 25.833 -9.772 -9.297 1.00 60.24 C ATOM 143 NE2 HIS A 10 26.394 -8.725 -8.721 1.00 13.44 N ATOM 0 H HIS A 10 24.337 -5.226 -9.380 1.00 23.15 H new ATOM 0 HA HIS A 10 23.518 -6.835 -11.671 1.00 11.02 H new ATOM 0 HB2 HIS A 10 22.721 -6.946 -8.737 1.00 22.14 H new ATOM 0 HB3 HIS A 10 22.346 -8.154 -9.950 1.00 22.14 H new ATOM 0 HD2 HIS A 10 25.675 -6.687 -8.344 1.00 32.22 H new ATOM 0 HE1 HIS A 10 26.291 -10.741 -9.428 1.00 60.24 H new ATOM 0 HE2 HIS A 10 27.334 -8.698 -8.326 1.00 13.44 H new ATOM 151 N ASN A 11 21.888 -4.381 -11.230 1.00 33.03 N ATOM 152 CA ASN A 11 20.665 -3.622 -11.463 1.00 54.30 C ATOM 153 C ASN A 11 19.459 -4.551 -11.569 1.00 22.11 C ATOM 154 O ASN A 11 19.032 -4.910 -12.667 1.00 20.44 O ATOM 155 CB ASN A 11 20.793 -2.787 -12.739 1.00 61.51 C ATOM 156 CG ASN A 11 19.619 -1.848 -12.936 1.00 70.15 C ATOM 157 OD1 ASN A 11 19.284 -1.061 -12.051 1.00 72.02 O ATOM 158 ND2 ASN A 11 18.988 -1.927 -14.102 1.00 74.30 N ATOM 0 H ASN A 11 22.744 -3.830 -11.287 1.00 33.03 H new ATOM 0 HA ASN A 11 20.514 -2.955 -10.614 1.00 54.30 H new ATOM 0 HB2 ASN A 11 21.715 -2.208 -12.700 1.00 61.51 H new ATOM 0 HB3 ASN A 11 20.871 -3.452 -13.599 1.00 61.51 H new ATOM 0 HD21 ASN A 11 18.191 -1.320 -14.293 1.00 74.30 H new ATOM 0 HD22 ASN A 11 19.301 -2.595 -14.807 1.00 74.30 H new ATOM 165 N THR A 12 18.914 -4.937 -10.420 1.00 33.14 N ATOM 166 CA THR A 12 17.758 -5.825 -10.382 1.00 42.41 C ATOM 167 C THR A 12 16.685 -5.290 -9.441 1.00 32.11 C ATOM 168 O THR A 12 16.954 -4.433 -8.599 1.00 33.14 O ATOM 169 CB THR A 12 18.155 -7.245 -9.936 1.00 51.33 C ATOM 170 OG1 THR A 12 19.244 -7.181 -9.009 1.00 1.21 O ATOM 171 CG2 THR A 12 18.550 -8.097 -11.133 1.00 3.21 C ATOM 0 H THR A 12 19.254 -4.649 -9.503 1.00 33.14 H new ATOM 0 HA THR A 12 17.359 -5.869 -11.396 1.00 42.41 H new ATOM 0 HB THR A 12 17.293 -7.704 -9.452 1.00 51.33 H new ATOM 0 HG1 THR A 12 19.294 -6.281 -8.625 1.00 1.21 H new ATOM 0 HG21 THR A 12 18.826 -9.095 -10.794 1.00 3.21 H new ATOM 0 HG22 THR A 12 17.709 -8.168 -11.823 1.00 3.21 H new ATOM 0 HG23 THR A 12 19.398 -7.639 -11.642 1.00 3.21 H new ATOM 179 N CYS A 13 15.467 -5.802 -9.588 1.00 42.54 N ATOM 180 CA CYS A 13 14.352 -5.376 -8.751 1.00 70.14 C ATOM 181 C CYS A 13 13.787 -6.552 -7.959 1.00 51.34 C ATOM 182 O CYS A 13 13.468 -7.599 -8.523 1.00 22.40 O ATOM 183 CB CYS A 13 13.252 -4.750 -9.611 1.00 31.02 C ATOM 184 SG CYS A 13 13.448 -2.959 -9.881 1.00 63.34 S ATOM 0 H CYS A 13 15.228 -6.513 -10.279 1.00 42.54 H new ATOM 0 HA CYS A 13 14.722 -4.631 -8.047 1.00 70.14 H new ATOM 0 HB2 CYS A 13 13.232 -5.252 -10.578 1.00 31.02 H new ATOM 0 HB3 CYS A 13 12.287 -4.932 -9.137 1.00 31.02 H new ATOM 189 N THR A 14 13.665 -6.371 -6.648 1.00 12.30 N ATOM 190 CA THR A 14 13.139 -7.415 -5.778 1.00 24.11 C ATOM 191 C THR A 14 12.056 -6.869 -4.855 1.00 51.33 C ATOM 192 O THR A 14 12.327 -6.041 -3.985 1.00 42.44 O ATOM 193 CB THR A 14 14.254 -8.048 -4.924 1.00 0.04 C ATOM 194 OG1 THR A 14 15.250 -8.631 -5.771 1.00 72.04 O ATOM 195 CG2 THR A 14 13.686 -9.110 -3.995 1.00 25.55 C ATOM 0 H THR A 14 13.924 -5.510 -6.165 1.00 12.30 H new ATOM 0 HA THR A 14 12.708 -8.179 -6.426 1.00 24.11 H new ATOM 0 HB THR A 14 14.708 -7.263 -4.319 1.00 0.04 H new ATOM 0 HG1 THR A 14 15.956 -9.029 -5.220 1.00 72.04 H new ATOM 0 HG21 THR A 14 14.491 -9.543 -3.402 1.00 25.55 H new ATOM 0 HG22 THR A 14 12.950 -8.657 -3.331 1.00 25.55 H new ATOM 0 HG23 THR A 14 13.209 -9.892 -4.585 1.00 25.55 H new ATOM 203 N TYR A 15 10.828 -7.337 -5.050 1.00 23.21 N ATOM 204 CA TYR A 15 9.703 -6.894 -4.236 1.00 10.33 C ATOM 205 C TYR A 15 8.926 -8.086 -3.685 1.00 11.51 C ATOM 206 O TYR A 15 8.946 -9.175 -4.260 1.00 3.31 O ATOM 207 CB TYR A 15 8.773 -6.000 -5.058 1.00 13.04 C ATOM 208 CG TYR A 15 8.111 -6.716 -6.214 1.00 12.55 C ATOM 209 CD1 TYR A 15 6.743 -6.959 -6.213 1.00 72.24 C ATOM 210 CD2 TYR A 15 8.853 -7.149 -7.305 1.00 42.20 C ATOM 211 CE1 TYR A 15 6.134 -7.613 -7.267 1.00 33.21 C ATOM 212 CE2 TYR A 15 8.252 -7.802 -8.363 1.00 63.25 C ATOM 213 CZ TYR A 15 6.893 -8.032 -8.340 1.00 34.33 C ATOM 214 OH TYR A 15 6.291 -8.684 -9.392 1.00 35.15 O ATOM 0 H TYR A 15 10.587 -8.023 -5.765 1.00 23.21 H new ATOM 0 HA TYR A 15 10.098 -6.322 -3.396 1.00 10.33 H new ATOM 0 HB2 TYR A 15 8.002 -5.593 -4.404 1.00 13.04 H new ATOM 0 HB3 TYR A 15 9.343 -5.154 -5.443 1.00 13.04 H new ATOM 0 HD1 TYR A 15 6.146 -6.631 -5.375 1.00 72.24 H new ATOM 0 HD2 TYR A 15 9.918 -6.972 -7.326 1.00 42.20 H new ATOM 0 HE1 TYR A 15 5.070 -7.795 -7.251 1.00 33.21 H new ATOM 0 HE2 TYR A 15 8.844 -8.131 -9.204 1.00 63.25 H new ATOM 0 HH TYR A 15 6.445 -8.182 -10.219 1.00 35.15 H new ATOM 224 N LEU A 16 8.241 -7.871 -2.567 1.00 52.02 N ATOM 225 CA LEU A 16 7.455 -8.926 -1.937 1.00 21.20 C ATOM 226 C LEU A 16 5.987 -8.525 -1.834 1.00 2.51 C ATOM 227 O LEU A 16 5.663 -7.426 -1.383 1.00 11.31 O ATOM 228 CB LEU A 16 8.009 -9.240 -0.546 1.00 13.31 C ATOM 229 CG LEU A 16 7.934 -8.106 0.478 1.00 74.14 C ATOM 230 CD1 LEU A 16 6.886 -8.412 1.537 1.00 24.01 C ATOM 231 CD2 LEU A 16 9.294 -7.877 1.120 1.00 12.31 C ATOM 0 H LEU A 16 8.214 -6.976 -2.078 1.00 52.02 H new ATOM 0 HA LEU A 16 7.525 -9.818 -2.559 1.00 21.20 H new ATOM 0 HB2 LEU A 16 7.469 -10.099 -0.147 1.00 13.31 H new ATOM 0 HB3 LEU A 16 9.052 -9.539 -0.651 1.00 13.31 H new ATOM 0 HG LEU A 16 7.641 -7.193 -0.040 1.00 74.14 H new ATOM 0 HD11 LEU A 16 6.847 -7.594 2.257 1.00 24.01 H new ATOM 0 HD12 LEU A 16 5.911 -8.525 1.062 1.00 24.01 H new ATOM 0 HD13 LEU A 16 7.148 -9.336 2.052 1.00 24.01 H new ATOM 0 HD21 LEU A 16 9.222 -7.067 1.846 1.00 12.31 H new ATOM 0 HD22 LEU A 16 9.616 -8.788 1.624 1.00 12.31 H new ATOM 0 HD23 LEU A 16 10.019 -7.612 0.351 1.00 12.31 H new ATOM 243 N LYS A 17 5.103 -9.423 -2.253 1.00 55.11 N ATOM 244 CA LYS A 17 3.668 -9.165 -2.205 1.00 62.13 C ATOM 245 C LYS A 17 2.975 -10.122 -1.240 1.00 43.24 C ATOM 246 O LYS A 17 2.622 -11.242 -1.608 1.00 3.44 O ATOM 247 CB LYS A 17 3.058 -9.302 -3.602 1.00 51.20 C ATOM 248 CG LYS A 17 1.584 -8.940 -3.660 1.00 10.52 C ATOM 249 CD LYS A 17 0.906 -9.553 -4.873 1.00 60.33 C ATOM 250 CE LYS A 17 -0.596 -9.675 -4.670 1.00 74.13 C ATOM 251 NZ LYS A 17 -1.001 -11.072 -4.351 1.00 75.12 N ATOM 0 H LYS A 17 5.354 -10.337 -2.630 1.00 55.11 H new ATOM 0 HA LYS A 17 3.519 -8.146 -1.848 1.00 62.13 H new ATOM 0 HB2 LYS A 17 3.608 -8.664 -4.294 1.00 51.20 H new ATOM 0 HB3 LYS A 17 3.185 -10.328 -3.946 1.00 51.20 H new ATOM 0 HG2 LYS A 17 1.088 -9.284 -2.752 1.00 10.52 H new ATOM 0 HG3 LYS A 17 1.476 -7.856 -3.691 1.00 10.52 H new ATOM 0 HD2 LYS A 17 1.107 -8.940 -5.752 1.00 60.33 H new ATOM 0 HD3 LYS A 17 1.329 -10.538 -5.068 1.00 60.33 H new ATOM 0 HE2 LYS A 17 -0.908 -9.013 -3.862 1.00 74.13 H new ATOM 0 HE3 LYS A 17 -1.112 -9.344 -5.571 1.00 74.13 H new ATOM 0 HZ1 LYS A 17 -2.032 -11.113 -4.220 1.00 75.12 H new ATOM 0 HZ2 LYS A 17 -0.726 -11.700 -5.133 1.00 75.12 H new ATOM 0 HZ3 LYS A 17 -0.528 -11.380 -3.477 1.00 75.12 H new ATOM 265 N GLY A 18 2.782 -9.672 -0.004 1.00 43.21 N ATOM 266 CA GLY A 18 2.131 -10.500 0.994 1.00 70.23 C ATOM 267 C GLY A 18 3.118 -11.141 1.949 1.00 31.12 C ATOM 268 O GLY A 18 3.530 -10.526 2.932 1.00 71.31 O ATOM 0 H GLY A 18 3.065 -8.749 0.324 1.00 43.21 H new ATOM 0 HA2 GLY A 18 1.424 -9.893 1.560 1.00 70.23 H new ATOM 0 HA3 GLY A 18 1.554 -11.279 0.495 1.00 70.23 H new ATOM 272 N GLY A 19 3.497 -12.383 1.661 1.00 4.43 N ATOM 273 CA GLY A 19 4.438 -13.087 2.513 1.00 34.20 C ATOM 274 C GLY A 19 5.507 -13.812 1.720 1.00 22.15 C ATOM 275 O GLY A 19 6.045 -14.825 2.170 1.00 53.35 O ATOM 0 H GLY A 19 3.169 -12.914 0.854 1.00 4.43 H new ATOM 0 HA2 GLY A 19 4.912 -12.377 3.191 1.00 34.20 H new ATOM 0 HA3 GLY A 19 3.898 -13.805 3.130 1.00 34.20 H new ATOM 279 N LYS A 20 5.817 -13.294 0.537 1.00 71.54 N ATOM 280 CA LYS A 20 6.829 -13.898 -0.322 1.00 21.31 C ATOM 281 C LYS A 20 7.543 -12.836 -1.152 1.00 11.13 C ATOM 282 O LYS A 20 6.945 -11.833 -1.539 1.00 43.04 O ATOM 283 CB LYS A 20 6.190 -14.938 -1.246 1.00 12.45 C ATOM 284 CG LYS A 20 6.003 -16.297 -0.594 1.00 70.13 C ATOM 285 CD LYS A 20 4.532 -16.640 -0.431 1.00 53.14 C ATOM 286 CE LYS A 20 4.251 -17.259 0.929 1.00 30.31 C ATOM 287 NZ LYS A 20 4.625 -18.700 0.971 1.00 62.05 N ATOM 0 H LYS A 20 5.382 -12.456 0.150 1.00 71.54 H new ATOM 0 HA LYS A 20 7.563 -14.390 0.316 1.00 21.31 H new ATOM 0 HB2 LYS A 20 5.221 -14.568 -1.580 1.00 12.45 H new ATOM 0 HB3 LYS A 20 6.811 -15.053 -2.134 1.00 12.45 H new ATOM 0 HG2 LYS A 20 6.491 -17.062 -1.198 1.00 70.13 H new ATOM 0 HG3 LYS A 20 6.489 -16.303 0.382 1.00 70.13 H new ATOM 0 HD2 LYS A 20 3.932 -15.738 -0.553 1.00 53.14 H new ATOM 0 HD3 LYS A 20 4.230 -17.333 -1.217 1.00 53.14 H new ATOM 0 HE2 LYS A 20 4.805 -16.718 1.696 1.00 30.31 H new ATOM 0 HE3 LYS A 20 3.192 -17.152 1.165 1.00 30.31 H new ATOM 0 HZ1 LYS A 20 4.418 -19.085 1.915 1.00 62.05 H new ATOM 0 HZ2 LYS A 20 4.078 -19.222 0.257 1.00 62.05 H new ATOM 0 HZ3 LYS A 20 5.641 -18.801 0.771 1.00 62.05 H new ATOM 301 N ASN A 21 8.824 -13.064 -1.421 1.00 61.34 N ATOM 302 CA ASN A 21 9.619 -12.127 -2.206 1.00 52.34 C ATOM 303 C ASN A 21 9.823 -12.643 -3.627 1.00 61.33 C ATOM 304 O ASN A 21 9.969 -13.846 -3.847 1.00 63.22 O ATOM 305 CB ASN A 21 10.975 -11.890 -1.538 1.00 34.52 C ATOM 306 CG ASN A 21 11.451 -10.458 -1.686 1.00 35.23 C ATOM 307 OD1 ASN A 21 10.734 -9.605 -2.210 1.00 31.24 O ATOM 308 ND2 ASN A 21 12.666 -10.188 -1.224 1.00 32.14 N ATOM 0 H ASN A 21 9.334 -13.890 -1.107 1.00 61.34 H new ATOM 0 HA ASN A 21 9.076 -11.183 -2.256 1.00 52.34 H new ATOM 0 HB2 ASN A 21 10.903 -12.138 -0.479 1.00 34.52 H new ATOM 0 HB3 ASN A 21 11.714 -12.562 -1.974 1.00 34.52 H new ATOM 0 HD21 ASN A 21 13.040 -9.242 -1.296 1.00 32.14 H new ATOM 0 HD22 ASN A 21 13.225 -10.927 -0.797 1.00 32.14 H new ATOM 315 N HIS A 22 9.833 -11.726 -4.589 1.00 53.22 N ATOM 316 CA HIS A 22 10.020 -12.088 -5.990 1.00 25.15 C ATOM 317 C HIS A 22 11.297 -11.465 -6.546 1.00 2.35 C ATOM 318 O HIS A 22 11.896 -10.589 -5.921 1.00 12.12 O ATOM 319 CB HIS A 22 8.817 -11.641 -6.820 1.00 1.33 C ATOM 320 CG HIS A 22 7.515 -12.206 -6.341 1.00 25.12 C ATOM 321 ND1 HIS A 22 6.738 -13.054 -7.101 1.00 51.11 N ATOM 322 CD2 HIS A 22 6.856 -12.042 -5.170 1.00 23.10 C ATOM 323 CE1 HIS A 22 5.656 -13.386 -6.419 1.00 41.54 C ATOM 324 NE2 HIS A 22 5.704 -12.785 -5.244 1.00 31.11 N ATOM 0 H HIS A 22 9.714 -10.726 -4.424 1.00 53.22 H new ATOM 0 HA HIS A 22 10.110 -13.173 -6.050 1.00 25.15 H new ATOM 0 HB2 HIS A 22 8.759 -10.553 -6.804 1.00 1.33 H new ATOM 0 HB3 HIS A 22 8.972 -11.937 -7.858 1.00 1.33 H new ATOM 0 HD2 HIS A 22 7.177 -11.439 -4.333 1.00 23.10 H new ATOM 0 HE1 HIS A 22 4.867 -14.038 -6.764 1.00 41.54 H new ATOM 0 HE2 HIS A 22 4.999 -12.861 -4.510 1.00 31.11 H new ATOM 332 N VAL A 23 11.709 -11.922 -7.724 1.00 23.55 N ATOM 333 CA VAL A 23 12.915 -11.410 -8.364 1.00 15.41 C ATOM 334 C VAL A 23 12.649 -11.041 -9.819 1.00 42.21 C ATOM 335 O VAL A 23 12.063 -11.819 -10.571 1.00 60.33 O ATOM 336 CB VAL A 23 14.061 -12.437 -8.307 1.00 12.11 C ATOM 337 CG1 VAL A 23 15.291 -11.904 -9.025 1.00 25.31 C ATOM 338 CG2 VAL A 23 14.387 -12.791 -6.864 1.00 31.11 C ATOM 0 H VAL A 23 11.225 -12.646 -8.255 1.00 23.55 H new ATOM 0 HA VAL A 23 13.211 -10.517 -7.813 1.00 15.41 H new ATOM 0 HB VAL A 23 13.738 -13.345 -8.816 1.00 12.11 H new ATOM 0 HG11 VAL A 23 16.091 -12.643 -8.974 1.00 25.31 H new ATOM 0 HG12 VAL A 23 15.046 -11.705 -10.068 1.00 25.31 H new ATOM 0 HG13 VAL A 23 15.620 -10.981 -8.548 1.00 25.31 H new ATOM 0 HG21 VAL A 23 15.199 -13.518 -6.842 1.00 31.11 H new ATOM 0 HG22 VAL A 23 14.691 -11.892 -6.328 1.00 31.11 H new ATOM 0 HG23 VAL A 23 13.505 -13.218 -6.386 1.00 31.11 H new ATOM 348 N VAL A 24 13.085 -9.848 -10.210 1.00 42.54 N ATOM 349 CA VAL A 24 12.897 -9.375 -11.577 1.00 35.02 C ATOM 350 C VAL A 24 14.090 -8.549 -12.042 1.00 63.04 C ATOM 351 O VAL A 24 14.722 -7.851 -11.250 1.00 72.13 O ATOM 352 CB VAL A 24 11.618 -8.526 -11.706 1.00 35.54 C ATOM 353 CG1 VAL A 24 10.400 -9.420 -11.890 1.00 2.32 C ATOM 354 CG2 VAL A 24 11.450 -7.627 -10.490 1.00 24.51 C ATOM 0 H VAL A 24 13.571 -9.191 -9.600 1.00 42.54 H new ATOM 0 HA VAL A 24 12.803 -10.259 -12.207 1.00 35.02 H new ATOM 0 HB VAL A 24 11.711 -7.892 -12.588 1.00 35.54 H new ATOM 0 HG11 VAL A 24 9.506 -8.803 -11.979 1.00 2.32 H new ATOM 0 HG12 VAL A 24 10.520 -10.017 -12.794 1.00 2.32 H new ATOM 0 HG13 VAL A 24 10.300 -10.081 -11.029 1.00 2.32 H new ATOM 0 HG21 VAL A 24 10.542 -7.035 -10.598 1.00 24.51 H new ATOM 0 HG22 VAL A 24 11.379 -8.240 -9.591 1.00 24.51 H new ATOM 0 HG23 VAL A 24 12.309 -6.962 -10.408 1.00 24.51 H new ATOM 364 N ASN A 25 14.394 -8.633 -13.334 1.00 34.33 N ATOM 365 CA ASN A 25 15.513 -7.893 -13.906 1.00 35.22 C ATOM 366 C ASN A 25 15.050 -6.547 -14.454 1.00 45.51 C ATOM 367 O ASN A 25 13.920 -6.409 -14.923 1.00 62.52 O ATOM 368 CB ASN A 25 16.175 -8.709 -15.018 1.00 3.13 C ATOM 369 CG ASN A 25 17.648 -8.384 -15.173 1.00 64.24 C ATOM 370 OD1 ASN A 25 17.941 -7.197 -15.692 1.00 71.10 O flip ATOM 371 ND2 ASN A 25 18.513 -9.191 -14.831 1.00 71.31 N flip ATOM 0 H ASN A 25 13.881 -9.206 -14.004 1.00 34.33 H new ATOM 0 HA ASN A 25 16.241 -7.713 -13.115 1.00 35.22 H new ATOM 0 HB2 ASN A 25 16.061 -9.771 -14.803 1.00 3.13 H new ATOM 0 HB3 ASN A 25 15.662 -8.517 -15.960 1.00 3.13 H new ATOM 0 HD21 ASN A 25 18.243 -10.092 -14.437 1.00 71.31 H new ATOM 0 HD22 ASN A 25 19.500 -8.958 -14.942 1.00 71.31 H new ATOM 378 N CYS A 26 15.932 -5.555 -14.392 1.00 45.42 N ATOM 379 CA CYS A 26 15.617 -4.218 -14.882 1.00 71.30 C ATOM 380 C CYS A 26 16.261 -3.972 -16.243 1.00 43.51 C ATOM 381 O CYS A 26 17.480 -4.058 -16.390 1.00 33.13 O ATOM 382 CB CYS A 26 16.090 -3.161 -13.882 1.00 72.04 C ATOM 383 SG CYS A 26 14.747 -2.395 -12.919 1.00 53.01 S ATOM 0 H CYS A 26 16.872 -5.652 -14.007 1.00 45.42 H new ATOM 0 HA CYS A 26 14.535 -4.144 -14.993 1.00 71.30 H new ATOM 0 HB2 CYS A 26 16.800 -3.619 -13.194 1.00 72.04 H new ATOM 0 HB3 CYS A 26 16.627 -2.381 -14.421 1.00 72.04 H new ATOM 388 N GLY A 27 15.433 -3.663 -17.237 1.00 23.32 N ATOM 389 CA GLY A 27 15.940 -3.409 -18.573 1.00 10.44 C ATOM 390 C GLY A 27 16.522 -2.016 -18.716 1.00 71.42 C ATOM 391 O GLY A 27 15.989 -1.187 -19.453 1.00 44.42 O ATOM 0 H GLY A 27 14.421 -3.584 -17.141 1.00 23.32 H new ATOM 0 HA2 GLY A 27 16.706 -4.146 -18.814 1.00 10.44 H new ATOM 0 HA3 GLY A 27 15.134 -3.539 -19.295 1.00 10.44 H new ATOM 395 N SER A 28 17.617 -1.759 -18.009 1.00 4.41 N ATOM 396 CA SER A 28 18.269 -0.455 -18.057 1.00 21.03 C ATOM 397 C SER A 28 18.982 -0.253 -19.390 1.00 44.21 C ATOM 398 O SER A 28 19.826 -1.058 -19.784 1.00 34.12 O ATOM 399 CB SER A 28 19.267 -0.318 -16.905 1.00 42.35 C ATOM 400 OG SER A 28 20.227 -1.360 -16.936 1.00 1.23 O ATOM 0 H SER A 28 18.072 -2.436 -17.396 1.00 4.41 H new ATOM 0 HA SER A 28 17.501 0.312 -17.956 1.00 21.03 H new ATOM 0 HB2 SER A 28 19.770 0.647 -16.968 1.00 42.35 H new ATOM 0 HB3 SER A 28 18.735 -0.338 -15.954 1.00 42.35 H new ATOM 0 HG SER A 28 20.424 -1.596 -17.867 1.00 1.23 H new ATOM 406 N ALA A 29 18.637 0.829 -20.081 1.00 21.14 N ATOM 407 CA ALA A 29 19.245 1.139 -21.369 1.00 12.33 C ATOM 408 C ALA A 29 20.295 2.236 -21.230 1.00 50.21 C ATOM 409 O ALA A 29 21.493 1.981 -21.353 1.00 15.11 O ATOM 410 CB ALA A 29 18.177 1.552 -22.370 1.00 54.05 C ATOM 0 H ALA A 29 17.940 1.505 -19.770 1.00 21.14 H new ATOM 0 HA ALA A 29 19.742 0.241 -21.735 1.00 12.33 H new ATOM 0 HB1 ALA A 29 18.645 1.781 -23.328 1.00 54.05 H new ATOM 0 HB2 ALA A 29 17.465 0.737 -22.499 1.00 54.05 H new ATOM 0 HB3 ALA A 29 17.655 2.435 -22.001 1.00 54.05 H new ATOM 416 N ALA A 30 19.838 3.458 -20.974 1.00 71.35 N ATOM 417 CA ALA A 30 20.738 4.593 -20.818 1.00 44.11 C ATOM 418 C ALA A 30 20.873 4.989 -19.352 1.00 12.33 C ATOM 419 O ALA A 30 21.926 4.805 -18.744 1.00 2.44 O ATOM 420 CB ALA A 30 20.247 5.774 -21.643 1.00 24.31 C ATOM 0 H ALA A 30 18.849 3.686 -20.870 1.00 71.35 H new ATOM 0 HA ALA A 30 21.723 4.296 -21.179 1.00 44.11 H new ATOM 0 HB1 ALA A 30 20.929 6.615 -21.517 1.00 24.31 H new ATOM 0 HB2 ALA A 30 20.209 5.492 -22.695 1.00 24.31 H new ATOM 0 HB3 ALA A 30 19.250 6.062 -21.309 1.00 24.31 H new ATOM 426 N ASN A 31 19.799 5.535 -18.790 1.00 72.21 N ATOM 427 CA ASN A 31 19.798 5.958 -17.395 1.00 11.35 C ATOM 428 C ASN A 31 18.843 5.103 -16.567 1.00 52.42 C ATOM 429 O ASN A 31 18.719 5.285 -15.356 1.00 4.43 O ATOM 430 CB ASN A 31 19.403 7.433 -17.288 1.00 23.34 C ATOM 431 CG ASN A 31 18.367 7.830 -18.321 1.00 42.33 C ATOM 432 OD1 ASN A 31 17.221 7.161 -18.297 1.00 43.01 O flip ATOM 433 ND2 ASN A 31 18.595 8.729 -19.131 1.00 73.34 N flip ATOM 0 H ASN A 31 18.919 5.695 -19.280 1.00 72.21 H new ATOM 0 HA ASN A 31 20.806 5.829 -17.002 1.00 11.35 H new ATOM 0 HB2 ASN A 31 19.011 7.630 -16.290 1.00 23.34 H new ATOM 0 HB3 ASN A 31 20.291 8.054 -17.410 1.00 23.34 H new ATOM 0 HD21 ASN A 31 19.491 9.217 -19.113 1.00 73.34 H new ATOM 0 HD22 ASN A 31 17.888 8.986 -19.820 1.00 73.34 H new ATOM 440 N LYS A 32 18.169 4.169 -17.230 1.00 12.34 N ATOM 441 CA LYS A 32 17.226 3.284 -16.557 1.00 33.20 C ATOM 442 C LYS A 32 17.946 2.369 -15.572 1.00 22.21 C ATOM 443 O LYS A 32 17.316 1.585 -14.862 1.00 22.31 O ATOM 444 CB LYS A 32 16.461 2.445 -17.583 1.00 65.35 C ATOM 445 CG LYS A 32 15.419 3.232 -18.358 1.00 41.31 C ATOM 446 CD LYS A 32 14.480 3.980 -17.427 1.00 13.21 C ATOM 447 CE LYS A 32 13.889 3.057 -16.372 1.00 1.31 C ATOM 448 NZ LYS A 32 12.499 3.449 -16.007 1.00 44.25 N ATOM 0 H LYS A 32 18.259 4.006 -18.233 1.00 12.34 H new ATOM 0 HA LYS A 32 16.520 3.902 -16.002 1.00 33.20 H new ATOM 0 HB2 LYS A 32 17.171 2.009 -18.286 1.00 65.35 H new ATOM 0 HB3 LYS A 32 15.971 1.617 -17.070 1.00 65.35 H new ATOM 0 HG2 LYS A 32 15.916 3.940 -19.021 1.00 41.31 H new ATOM 0 HG3 LYS A 32 14.844 2.554 -18.988 1.00 41.31 H new ATOM 0 HD2 LYS A 32 15.019 4.792 -16.940 1.00 13.21 H new ATOM 0 HD3 LYS A 32 13.676 4.434 -18.007 1.00 13.21 H new ATOM 0 HE2 LYS A 32 13.892 2.032 -16.744 1.00 1.31 H new ATOM 0 HE3 LYS A 32 14.517 3.075 -15.481 1.00 1.31 H new ATOM 0 HZ1 LYS A 32 12.387 3.410 -14.974 1.00 44.25 H new ATOM 0 HZ2 LYS A 32 12.313 4.417 -16.339 1.00 44.25 H new ATOM 0 HZ3 LYS A 32 11.825 2.794 -16.453 1.00 44.25 H new ATOM 462 N LYS A 33 19.270 2.475 -15.533 1.00 21.24 N ATOM 463 CA LYS A 33 20.077 1.659 -14.633 1.00 1.43 C ATOM 464 C LYS A 33 20.157 2.294 -13.248 1.00 45.30 C ATOM 465 O LYS A 33 19.653 3.396 -13.029 1.00 3.12 O ATOM 466 CB LYS A 33 21.485 1.475 -15.203 1.00 60.42 C ATOM 467 CG LYS A 33 22.144 2.775 -15.630 1.00 20.13 C ATOM 468 CD LYS A 33 23.461 2.997 -14.904 1.00 73.25 C ATOM 469 CE LYS A 33 23.790 4.477 -14.787 1.00 13.12 C ATOM 470 NZ LYS A 33 25.241 4.741 -14.994 1.00 14.04 N ATOM 0 H LYS A 33 19.807 3.118 -16.114 1.00 21.24 H new ATOM 0 HA LYS A 33 19.599 0.684 -14.540 1.00 1.43 H new ATOM 0 HB2 LYS A 33 22.110 0.990 -14.454 1.00 60.42 H new ATOM 0 HB3 LYS A 33 21.436 0.804 -16.060 1.00 60.42 H new ATOM 0 HG2 LYS A 33 22.319 2.759 -16.706 1.00 20.13 H new ATOM 0 HG3 LYS A 33 21.471 3.609 -15.428 1.00 20.13 H new ATOM 0 HD2 LYS A 33 23.408 2.555 -13.909 1.00 73.25 H new ATOM 0 HD3 LYS A 33 24.262 2.486 -15.438 1.00 73.25 H new ATOM 0 HE2 LYS A 33 23.211 5.037 -15.521 1.00 13.12 H new ATOM 0 HE3 LYS A 33 23.492 4.839 -13.803 1.00 13.12 H new ATOM 0 HZ1 LYS A 33 25.424 5.761 -14.906 1.00 14.04 H new ATOM 0 HZ2 LYS A 33 25.793 4.227 -14.278 1.00 14.04 H new ATOM 0 HZ3 LYS A 33 25.520 4.419 -15.943 1.00 14.04 H new ATOM 484 N CYS A 34 20.795 1.593 -12.317 1.00 5.21 N ATOM 485 CA CYS A 34 20.943 2.088 -10.954 1.00 3.14 C ATOM 486 C CYS A 34 22.389 2.491 -10.675 1.00 35.02 C ATOM 487 O CYS A 34 23.316 2.009 -11.326 1.00 10.23 O ATOM 488 CB CYS A 34 20.497 1.022 -9.951 1.00 11.44 C ATOM 489 SG CYS A 34 18.812 1.269 -9.304 1.00 53.23 S ATOM 0 H CYS A 34 21.218 0.680 -12.482 1.00 5.21 H new ATOM 0 HA CYS A 34 20.311 2.969 -10.844 1.00 3.14 H new ATOM 0 HB2 CYS A 34 20.552 0.044 -10.428 1.00 11.44 H new ATOM 0 HB3 CYS A 34 21.197 1.009 -9.116 1.00 11.44 H new ATOM 494 N LYS A 35 22.573 3.378 -9.703 1.00 34.34 N ATOM 495 CA LYS A 35 23.904 3.846 -9.335 1.00 33.50 C ATOM 496 C LYS A 35 24.232 3.473 -7.893 1.00 24.21 C ATOM 497 O LYS A 35 25.394 3.490 -7.487 1.00 23.12 O ATOM 498 CB LYS A 35 24.002 5.362 -9.516 1.00 31.00 C ATOM 499 CG LYS A 35 24.514 5.779 -10.884 1.00 3.45 C ATOM 500 CD LYS A 35 25.836 6.522 -10.781 1.00 20.10 C ATOM 501 CE LYS A 35 26.608 6.469 -12.090 1.00 51.45 C ATOM 502 NZ LYS A 35 27.952 7.098 -11.968 1.00 2.15 N ATOM 0 H LYS A 35 21.816 3.788 -9.155 1.00 34.34 H new ATOM 0 HA LYS A 35 24.627 3.361 -9.991 1.00 33.50 H new ATOM 0 HB2 LYS A 35 23.018 5.803 -9.356 1.00 31.00 H new ATOM 0 HB3 LYS A 35 24.663 5.769 -8.750 1.00 31.00 H new ATOM 0 HG2 LYS A 35 24.639 4.896 -11.511 1.00 3.45 H new ATOM 0 HG3 LYS A 35 23.775 6.415 -11.372 1.00 3.45 H new ATOM 0 HD2 LYS A 35 25.650 7.561 -10.509 1.00 20.10 H new ATOM 0 HD3 LYS A 35 26.438 6.086 -9.984 1.00 20.10 H new ATOM 0 HE2 LYS A 35 26.720 5.431 -12.404 1.00 51.45 H new ATOM 0 HE3 LYS A 35 26.039 6.977 -12.868 1.00 51.45 H new ATOM 0 HZ1 LYS A 35 28.446 7.041 -12.881 1.00 2.15 H new ATOM 0 HZ2 LYS A 35 27.845 8.095 -11.694 1.00 2.15 H new ATOM 0 HZ3 LYS A 35 28.505 6.597 -11.244 1.00 2.15 H new ATOM 516 N SER A 36 23.202 3.135 -7.124 1.00 60.11 N ATOM 517 CA SER A 36 23.382 2.760 -5.726 1.00 54.04 C ATOM 518 C SER A 36 22.690 1.433 -5.427 1.00 2.54 C ATOM 519 O SER A 36 21.502 1.265 -5.700 1.00 33.42 O ATOM 520 CB SER A 36 22.832 3.854 -4.808 1.00 70.54 C ATOM 521 OG SER A 36 23.828 4.316 -3.913 1.00 43.44 O ATOM 0 H SER A 36 22.234 3.113 -7.445 1.00 60.11 H new ATOM 0 HA SER A 36 24.450 2.643 -5.540 1.00 54.04 H new ATOM 0 HB2 SER A 36 22.464 4.686 -5.408 1.00 70.54 H new ATOM 0 HB3 SER A 36 21.983 3.467 -4.244 1.00 70.54 H new ATOM 0 HG SER A 36 23.453 5.016 -3.338 1.00 43.44 H new ATOM 527 N ASP A 37 23.443 0.495 -4.863 1.00 43.33 N ATOM 528 CA ASP A 37 22.904 -0.817 -4.525 1.00 2.33 C ATOM 529 C ASP A 37 21.780 -0.695 -3.501 1.00 54.53 C ATOM 530 O ASP A 37 20.877 -1.530 -3.453 1.00 60.45 O ATOM 531 CB ASP A 37 24.011 -1.721 -3.979 1.00 73.15 C ATOM 532 CG ASP A 37 23.465 -2.987 -3.347 1.00 42.44 C ATOM 533 OD1 ASP A 37 23.057 -2.933 -2.168 1.00 42.11 O ATOM 534 OD2 ASP A 37 23.445 -4.030 -4.032 1.00 64.43 O ATOM 0 H ASP A 37 24.428 0.619 -4.630 1.00 43.33 H new ATOM 0 HA ASP A 37 22.497 -1.261 -5.434 1.00 2.33 H new ATOM 0 HB2 ASP A 37 24.692 -1.986 -4.788 1.00 73.15 H new ATOM 0 HB3 ASP A 37 24.594 -1.171 -3.240 1.00 73.15 H new ATOM 539 N ARG A 38 21.841 0.352 -2.684 1.00 23.41 N ATOM 540 CA ARG A 38 20.830 0.582 -1.660 1.00 35.32 C ATOM 541 C ARG A 38 19.615 1.296 -2.246 1.00 3.10 C ATOM 542 O ARG A 38 18.545 1.324 -1.638 1.00 11.53 O ATOM 543 CB ARG A 38 21.414 1.406 -0.511 1.00 61.21 C ATOM 544 CG ARG A 38 22.717 0.847 0.038 1.00 53.11 C ATOM 545 CD ARG A 38 22.551 -0.588 0.513 1.00 60.02 C ATOM 546 NE ARG A 38 21.468 -0.722 1.483 1.00 55.02 N ATOM 547 CZ ARG A 38 21.054 -1.888 1.966 1.00 31.03 C ATOM 548 NH1 ARG A 38 21.631 -3.015 1.572 1.00 15.01 N ATOM 549 NH2 ARG A 38 20.062 -1.928 2.846 1.00 33.44 N ATOM 0 H ARG A 38 22.580 1.054 -2.712 1.00 23.41 H new ATOM 0 HA ARG A 38 20.511 -0.387 -1.277 1.00 35.32 H new ATOM 0 HB2 ARG A 38 21.583 2.426 -0.856 1.00 61.21 H new ATOM 0 HB3 ARG A 38 20.683 1.459 0.295 1.00 61.21 H new ATOM 0 HG2 ARG A 38 23.486 0.889 -0.733 1.00 53.11 H new ATOM 0 HG3 ARG A 38 23.061 1.468 0.865 1.00 53.11 H new ATOM 0 HD2 ARG A 38 22.352 -1.232 -0.343 1.00 60.02 H new ATOM 0 HD3 ARG A 38 23.483 -0.932 0.961 1.00 60.02 H new ATOM 0 HE ARG A 38 21.004 0.126 1.808 1.00 55.02 H new ATOM 0 HH11 ARG A 38 22.395 -2.988 0.896 1.00 15.01 H new ATOM 0 HH12 ARG A 38 21.311 -3.909 1.945 1.00 15.01 H new ATOM 0 HH21 ARG A 38 19.617 -1.063 3.152 1.00 33.44 H new ATOM 0 HH22 ARG A 38 19.745 -2.824 3.216 1.00 33.44 H new ATOM 563 N HIS A 39 19.789 1.873 -3.431 1.00 24.20 N ATOM 564 CA HIS A 39 18.708 2.587 -4.100 1.00 11.43 C ATOM 565 C HIS A 39 17.465 1.710 -4.212 1.00 13.12 C ATOM 566 O HIS A 39 17.554 0.482 -4.182 1.00 41.20 O ATOM 567 CB HIS A 39 19.152 3.043 -5.490 1.00 62.30 C ATOM 568 CG HIS A 39 18.604 4.379 -5.887 1.00 32.35 C ATOM 569 ND1 HIS A 39 17.343 4.762 -6.195 1.00 34.52 N flip ATOM 570 CD2 HIS A 39 19.386 5.509 -6.004 1.00 72.12 C flip ATOM 571 CE1 HIS A 39 17.385 6.103 -6.489 1.00 0.22 C flip ATOM 572 NE2 HIS A 39 18.629 6.529 -6.366 1.00 61.41 N flip ATOM 0 H HIS A 39 20.669 1.860 -3.947 1.00 24.20 H new ATOM 0 HA HIS A 39 18.460 3.463 -3.501 1.00 11.43 H new ATOM 0 HB2 HIS A 39 20.241 3.083 -5.519 1.00 62.30 H new ATOM 0 HB3 HIS A 39 18.841 2.299 -6.224 1.00 62.30 H new ATOM 0 HD1 HIS A 39 16.515 4.166 -6.207 1.00 34.52 H new ATOM 0 HD2 HIS A 39 20.451 5.553 -5.827 1.00 72.12 H new ATOM 0 HE1 HIS A 39 16.539 6.710 -6.774 1.00 0.22 H new ATOM 580 N HIS A 40 16.306 2.348 -4.340 1.00 54.10 N ATOM 581 CA HIS A 40 15.044 1.625 -4.456 1.00 50.43 C ATOM 582 C HIS A 40 14.500 1.707 -5.879 1.00 41.54 C ATOM 583 O HIS A 40 14.832 2.625 -6.630 1.00 43.23 O ATOM 584 CB HIS A 40 14.017 2.187 -3.472 1.00 45.34 C ATOM 585 CG HIS A 40 13.446 3.507 -3.891 1.00 63.01 C ATOM 586 ND1 HIS A 40 14.007 4.542 -4.560 1.00 13.11 N flip ATOM 587 CD2 HIS A 40 12.147 3.883 -3.625 1.00 14.15 C flip ATOM 588 CE1 HIS A 40 13.045 5.514 -4.685 1.00 33.31 C flip ATOM 589 NE2 HIS A 40 11.932 5.092 -4.113 1.00 12.22 N flip ATOM 0 H HIS A 40 16.214 3.364 -4.366 1.00 54.10 H new ATOM 0 HA HIS A 40 15.230 0.578 -4.216 1.00 50.43 H new ATOM 0 HB2 HIS A 40 13.205 1.469 -3.358 1.00 45.34 H new ATOM 0 HB3 HIS A 40 14.485 2.297 -2.494 1.00 45.34 H new ATOM 0 HD2 HIS A 40 11.419 3.283 -3.100 1.00 14.15 H new ATOM 0 HE1 HIS A 40 13.177 6.469 -5.172 1.00 33.31 H new ATOM 0 HE2 HIS A 40 11.056 5.611 -4.057 1.00 12.22 H new ATOM 597 N CYS A 41 13.663 0.742 -6.244 1.00 41.14 N ATOM 598 CA CYS A 41 13.074 0.704 -7.577 1.00 72.43 C ATOM 599 C CYS A 41 11.584 0.383 -7.504 1.00 54.31 C ATOM 600 O CYS A 41 11.058 0.070 -6.436 1.00 62.15 O ATOM 601 CB CYS A 41 13.788 -0.336 -8.444 1.00 0.53 C ATOM 602 SG CYS A 41 13.516 -2.058 -7.916 1.00 15.41 S ATOM 0 H CYS A 41 13.377 -0.025 -5.635 1.00 41.14 H new ATOM 0 HA CYS A 41 13.195 1.689 -8.028 1.00 72.43 H new ATOM 0 HB2 CYS A 41 13.452 -0.226 -9.475 1.00 0.53 H new ATOM 0 HB3 CYS A 41 14.858 -0.129 -8.434 1.00 0.53 H new ATOM 607 N GLU A 42 10.910 0.464 -8.647 1.00 54.51 N ATOM 608 CA GLU A 42 9.480 0.184 -8.712 1.00 22.32 C ATOM 609 C GLU A 42 9.175 -0.835 -9.807 1.00 13.45 C ATOM 610 O GLU A 42 9.959 -1.014 -10.739 1.00 33.12 O ATOM 611 CB GLU A 42 8.696 1.473 -8.966 1.00 33.32 C ATOM 612 CG GLU A 42 9.353 2.711 -8.380 1.00 64.14 C ATOM 613 CD GLU A 42 8.436 3.918 -8.389 1.00 50.20 C ATOM 614 OE1 GLU A 42 7.770 4.163 -7.362 1.00 15.44 O ATOM 615 OE2 GLU A 42 8.384 4.617 -9.422 1.00 40.33 O ATOM 0 H GLU A 42 11.331 0.721 -9.540 1.00 54.51 H new ATOM 0 HA GLU A 42 9.174 -0.235 -7.754 1.00 22.32 H new ATOM 0 HB2 GLU A 42 8.577 1.610 -10.041 1.00 33.32 H new ATOM 0 HB3 GLU A 42 7.696 1.369 -8.545 1.00 33.32 H new ATOM 0 HG2 GLU A 42 9.663 2.503 -7.356 1.00 64.14 H new ATOM 0 HG3 GLU A 42 10.256 2.941 -8.946 1.00 64.14 H new ATOM 622 N TYR A 43 8.031 -1.499 -9.686 1.00 12.24 N ATOM 623 CA TYR A 43 7.622 -2.501 -10.662 1.00 63.53 C ATOM 624 C TYR A 43 6.117 -2.446 -10.903 1.00 52.20 C ATOM 625 O TYR A 43 5.323 -2.561 -9.969 1.00 72.12 O ATOM 626 CB TYR A 43 8.023 -3.899 -10.187 1.00 73.24 C ATOM 627 CG TYR A 43 7.350 -5.015 -10.954 1.00 61.25 C ATOM 628 CD1 TYR A 43 6.149 -5.560 -10.517 1.00 11.53 C ATOM 629 CD2 TYR A 43 7.916 -5.526 -12.116 1.00 51.10 C ATOM 630 CE1 TYR A 43 5.531 -6.580 -11.214 1.00 11.32 C ATOM 631 CE2 TYR A 43 7.304 -6.545 -12.820 1.00 42.23 C ATOM 632 CZ TYR A 43 6.112 -7.069 -12.365 1.00 42.51 C ATOM 633 OH TYR A 43 5.500 -8.085 -13.063 1.00 45.40 O ATOM 0 H TYR A 43 7.370 -1.361 -8.921 1.00 12.24 H new ATOM 0 HA TYR A 43 8.130 -2.284 -11.602 1.00 63.53 H new ATOM 0 HB2 TYR A 43 9.104 -4.008 -10.277 1.00 73.24 H new ATOM 0 HB3 TYR A 43 7.779 -3.998 -9.129 1.00 73.24 H new ATOM 0 HD1 TYR A 43 5.690 -5.179 -9.616 1.00 11.53 H new ATOM 0 HD2 TYR A 43 8.850 -5.120 -12.475 1.00 51.10 H new ATOM 0 HE1 TYR A 43 4.598 -6.992 -10.859 1.00 11.32 H new ATOM 0 HE2 TYR A 43 7.757 -6.929 -13.722 1.00 42.23 H new ATOM 0 HH TYR A 43 6.039 -8.312 -13.850 1.00 45.40 H new ATOM 643 N ASP A 44 5.732 -2.269 -12.162 1.00 50.01 N ATOM 644 CA ASP A 44 4.322 -2.200 -12.528 1.00 40.41 C ATOM 645 C ASP A 44 3.743 -3.597 -12.729 1.00 4.31 C ATOM 646 O ASP A 44 3.948 -4.219 -13.771 1.00 35.04 O ATOM 647 CB ASP A 44 4.144 -1.372 -13.802 1.00 60.42 C ATOM 648 CG ASP A 44 3.239 -0.174 -13.593 1.00 33.50 C ATOM 649 OD1 ASP A 44 2.510 0.192 -14.539 1.00 65.24 O ATOM 650 OD2 ASP A 44 3.258 0.396 -12.483 1.00 12.34 O ATOM 0 H ASP A 44 6.377 -2.171 -12.946 1.00 50.01 H new ATOM 0 HA ASP A 44 3.784 -1.718 -11.712 1.00 40.41 H new ATOM 0 HB2 ASP A 44 5.119 -1.031 -14.149 1.00 60.42 H new ATOM 0 HB3 ASP A 44 3.730 -2.004 -14.587 1.00 60.42 H new ATOM 655 N GLU A 45 3.022 -4.083 -11.724 1.00 32.01 N ATOM 656 CA GLU A 45 2.416 -5.408 -11.790 1.00 53.44 C ATOM 657 C GLU A 45 1.308 -5.447 -12.839 1.00 14.22 C ATOM 658 O GLU A 45 1.194 -6.406 -13.603 1.00 42.31 O ATOM 659 CB GLU A 45 1.854 -5.805 -10.424 1.00 21.13 C ATOM 660 CG GLU A 45 2.868 -5.705 -9.297 1.00 21.34 C ATOM 661 CD GLU A 45 2.217 -5.507 -7.942 1.00 33.23 C ATOM 662 OE1 GLU A 45 2.389 -6.383 -7.068 1.00 0.44 O ATOM 663 OE2 GLU A 45 1.535 -4.478 -7.755 1.00 51.13 O ATOM 0 H GLU A 45 2.843 -3.580 -10.855 1.00 32.01 H new ATOM 0 HA GLU A 45 3.190 -6.120 -12.077 1.00 53.44 H new ATOM 0 HB2 GLU A 45 1.001 -5.167 -10.192 1.00 21.13 H new ATOM 0 HB3 GLU A 45 1.482 -6.828 -10.477 1.00 21.13 H new ATOM 0 HG2 GLU A 45 3.473 -6.611 -9.276 1.00 21.34 H new ATOM 0 HG3 GLU A 45 3.545 -4.874 -9.495 1.00 21.34 H new ATOM 670 N HIS A 46 0.491 -4.398 -12.868 1.00 45.13 N ATOM 671 CA HIS A 46 -0.608 -4.312 -13.823 1.00 13.45 C ATOM 672 C HIS A 46 -0.082 -4.155 -15.246 1.00 4.22 C ATOM 673 O HIS A 46 -0.779 -4.459 -16.214 1.00 14.20 O ATOM 674 CB HIS A 46 -1.524 -3.138 -13.473 1.00 3.11 C ATOM 675 CG HIS A 46 -0.803 -1.979 -12.855 1.00 61.34 C ATOM 676 ND1 HIS A 46 -1.338 -1.214 -11.841 1.00 33.00 N ATOM 677 CD2 HIS A 46 0.419 -1.458 -13.113 1.00 43.11 C ATOM 678 CE1 HIS A 46 -0.477 -0.271 -11.503 1.00 14.14 C ATOM 679 NE2 HIS A 46 0.598 -0.397 -12.259 1.00 72.24 N ATOM 0 H HIS A 46 0.570 -3.597 -12.242 1.00 45.13 H new ATOM 0 HA HIS A 46 -1.179 -5.239 -13.767 1.00 13.45 H new ATOM 0 HB2 HIS A 46 -2.030 -2.800 -14.378 1.00 3.11 H new ATOM 0 HB3 HIS A 46 -2.297 -3.483 -12.786 1.00 3.11 H new ATOM 0 HD2 HIS A 46 1.123 -1.811 -13.853 1.00 43.11 H new ATOM 0 HE1 HIS A 46 -0.627 0.476 -10.738 1.00 14.14 H new ATOM 0 HE2 HIS A 46 1.426 0.197 -12.216 1.00 72.24 H new ATOM 687 N HIS A 47 1.153 -3.678 -15.366 1.00 4.14 N ATOM 688 CA HIS A 47 1.773 -3.481 -16.671 1.00 45.40 C ATOM 689 C HIS A 47 2.808 -4.567 -16.951 1.00 11.41 C ATOM 690 O HIS A 47 3.389 -4.621 -18.035 1.00 3.12 O ATOM 691 CB HIS A 47 2.431 -2.102 -16.743 1.00 65.45 C ATOM 692 CG HIS A 47 2.288 -1.439 -18.079 1.00 34.42 C ATOM 693 ND1 HIS A 47 2.513 -2.093 -19.272 1.00 34.22 N ATOM 694 CD2 HIS A 47 1.937 -0.173 -18.405 1.00 64.45 C ATOM 695 CE1 HIS A 47 2.309 -1.258 -20.274 1.00 53.45 C ATOM 696 NE2 HIS A 47 1.958 -0.086 -19.776 1.00 1.13 N ATOM 0 H HIS A 47 1.744 -3.421 -14.575 1.00 4.14 H new ATOM 0 HA HIS A 47 0.993 -3.544 -17.430 1.00 45.40 H new ATOM 0 HB2 HIS A 47 1.993 -1.459 -15.979 1.00 65.45 H new ATOM 0 HB3 HIS A 47 3.491 -2.201 -16.507 1.00 65.45 H new ATOM 0 HD1 HIS A 47 2.793 -3.069 -19.366 1.00 34.22 H new ATOM 0 HD2 HIS A 47 1.687 0.620 -17.716 1.00 64.45 H new ATOM 0 HE1 HIS A 47 2.412 -1.493 -21.323 1.00 53.45 H new ATOM 704 N LYS A 48 3.034 -5.430 -15.966 1.00 55.22 N ATOM 705 CA LYS A 48 3.997 -6.515 -16.105 1.00 61.24 C ATOM 706 C LYS A 48 5.343 -5.989 -16.594 1.00 11.34 C ATOM 707 O LYS A 48 5.968 -6.579 -17.475 1.00 51.51 O ATOM 708 CB LYS A 48 3.468 -7.573 -17.077 1.00 4.31 C ATOM 709 CG LYS A 48 2.123 -8.150 -16.674 1.00 33.52 C ATOM 710 CD LYS A 48 1.175 -8.235 -17.858 1.00 54.42 C ATOM 711 CE LYS A 48 0.329 -6.977 -17.986 1.00 3.41 C ATOM 712 NZ LYS A 48 0.331 -6.446 -19.377 1.00 44.13 N ATOM 0 H LYS A 48 2.562 -5.398 -15.062 1.00 55.22 H new ATOM 0 HA LYS A 48 4.138 -6.969 -15.124 1.00 61.24 H new ATOM 0 HB2 LYS A 48 3.382 -7.131 -18.070 1.00 4.31 H new ATOM 0 HB3 LYS A 48 4.194 -8.383 -17.150 1.00 4.31 H new ATOM 0 HG2 LYS A 48 2.265 -9.143 -16.249 1.00 33.52 H new ATOM 0 HG3 LYS A 48 1.679 -7.530 -15.895 1.00 33.52 H new ATOM 0 HD2 LYS A 48 1.747 -8.385 -18.774 1.00 54.42 H new ATOM 0 HD3 LYS A 48 0.525 -9.102 -17.743 1.00 54.42 H new ATOM 0 HE2 LYS A 48 -0.695 -7.195 -17.682 1.00 3.41 H new ATOM 0 HE3 LYS A 48 0.707 -6.214 -17.306 1.00 3.41 H new ATOM 0 HZ1 LYS A 48 -0.257 -5.589 -19.422 1.00 44.13 H new ATOM 0 HZ2 LYS A 48 1.305 -6.213 -19.658 1.00 44.13 H new ATOM 0 HZ3 LYS A 48 -0.054 -7.164 -20.023 1.00 44.13 H new ATOM 726 N ARG A 49 5.784 -4.877 -16.014 1.00 54.33 N ATOM 727 CA ARG A 49 7.055 -4.272 -16.391 1.00 5.42 C ATOM 728 C ARG A 49 7.853 -3.868 -15.154 1.00 33.01 C ATOM 729 O ARG A 49 7.282 -3.544 -14.113 1.00 34.15 O ATOM 730 CB ARG A 49 6.820 -3.049 -17.280 1.00 33.21 C ATOM 731 CG ARG A 49 6.285 -1.842 -16.527 1.00 24.15 C ATOM 732 CD ARG A 49 7.376 -0.812 -16.280 1.00 5.05 C ATOM 733 NE ARG A 49 7.774 -0.130 -17.508 1.00 71.24 N ATOM 734 CZ ARG A 49 8.915 0.536 -17.643 1.00 62.11 C ATOM 735 NH1 ARG A 49 9.768 0.609 -16.630 1.00 55.01 N ATOM 736 NH2 ARG A 49 9.206 1.130 -18.793 1.00 42.32 N ATOM 0 H ARG A 49 5.280 -4.377 -15.282 1.00 54.33 H new ATOM 0 HA ARG A 49 7.629 -5.012 -16.948 1.00 5.42 H new ATOM 0 HB2 ARG A 49 7.758 -2.778 -17.765 1.00 33.21 H new ATOM 0 HB3 ARG A 49 6.117 -3.314 -18.070 1.00 33.21 H new ATOM 0 HG2 ARG A 49 5.475 -1.386 -17.096 1.00 24.15 H new ATOM 0 HG3 ARG A 49 5.864 -2.163 -15.574 1.00 24.15 H new ATOM 0 HD2 ARG A 49 7.024 -0.078 -15.556 1.00 5.05 H new ATOM 0 HD3 ARG A 49 8.244 -1.302 -15.840 1.00 5.05 H new ATOM 0 HE ARG A 49 7.141 -0.167 -18.307 1.00 71.24 H new ATOM 0 HH11 ARG A 49 9.548 0.153 -15.744 1.00 55.01 H new ATOM 0 HH12 ARG A 49 10.644 1.121 -16.737 1.00 55.01 H new ATOM 0 HH21 ARG A 49 8.553 1.075 -19.575 1.00 42.32 H new ATOM 0 HH22 ARG A 49 10.083 1.641 -18.895 1.00 42.32 H new ATOM 750 N VAL A 50 9.176 -3.891 -15.276 1.00 2.42 N ATOM 751 CA VAL A 50 10.052 -3.527 -14.169 1.00 3.34 C ATOM 752 C VAL A 50 10.767 -2.208 -14.444 1.00 20.54 C ATOM 753 O VAL A 50 11.210 -1.952 -15.564 1.00 34.35 O ATOM 754 CB VAL A 50 11.102 -4.621 -13.901 1.00 24.23 C ATOM 755 CG1 VAL A 50 11.452 -4.676 -12.421 1.00 52.53 C ATOM 756 CG2 VAL A 50 10.600 -5.972 -14.388 1.00 50.32 C ATOM 0 H VAL A 50 9.665 -4.158 -16.130 1.00 2.42 H new ATOM 0 HA VAL A 50 9.419 -3.417 -13.288 1.00 3.34 H new ATOM 0 HB VAL A 50 12.007 -4.373 -14.455 1.00 24.23 H new ATOM 0 HG11 VAL A 50 12.195 -5.455 -12.252 1.00 52.53 H new ATOM 0 HG12 VAL A 50 11.857 -3.714 -12.107 1.00 52.53 H new ATOM 0 HG13 VAL A 50 10.555 -4.899 -11.843 1.00 52.53 H new ATOM 0 HG21 VAL A 50 11.355 -6.733 -14.191 1.00 50.32 H new ATOM 0 HG22 VAL A 50 9.680 -6.229 -13.863 1.00 50.32 H new ATOM 0 HG23 VAL A 50 10.405 -5.923 -15.459 1.00 50.32 H new ATOM 766 N ASP A 51 10.877 -1.376 -13.415 1.00 14.54 N ATOM 767 CA ASP A 51 11.539 -0.083 -13.544 1.00 64.03 C ATOM 768 C ASP A 51 12.564 0.117 -12.431 1.00 75.45 C ATOM 769 O ASP A 51 12.368 -0.339 -11.304 1.00 50.22 O ATOM 770 CB ASP A 51 10.510 1.047 -13.515 1.00 54.45 C ATOM 771 CG ASP A 51 10.677 1.953 -12.311 1.00 65.12 C ATOM 772 OD1 ASP A 51 10.960 3.154 -12.506 1.00 64.22 O ATOM 773 OD2 ASP A 51 10.525 1.461 -11.174 1.00 21.02 O ATOM 0 H ASP A 51 10.516 -1.574 -12.482 1.00 14.54 H new ATOM 0 HA ASP A 51 12.060 -0.064 -14.501 1.00 64.03 H new ATOM 0 HB2 ASP A 51 10.599 1.639 -14.426 1.00 54.45 H new ATOM 0 HB3 ASP A 51 9.507 0.621 -13.509 1.00 54.45 H new ATOM 778 N CYS A 52 13.657 0.799 -12.756 1.00 15.13 N ATOM 779 CA CYS A 52 14.713 1.058 -11.785 1.00 50.20 C ATOM 780 C CYS A 52 14.909 2.558 -11.582 1.00 22.11 C ATOM 781 O CYS A 52 14.072 3.363 -11.988 1.00 1.42 O ATOM 782 CB CYS A 52 16.025 0.419 -12.245 1.00 33.34 C ATOM 783 SG CYS A 52 16.218 -1.323 -11.746 1.00 14.32 S ATOM 0 H CYS A 52 13.834 1.182 -13.684 1.00 15.13 H new ATOM 0 HA CYS A 52 14.415 0.616 -10.834 1.00 50.20 H new ATOM 0 HB2 CYS A 52 16.087 0.484 -13.331 1.00 33.34 H new ATOM 0 HB3 CYS A 52 16.858 0.996 -11.843 1.00 33.34 H new ATOM 788 N GLN A 53 16.021 2.924 -10.952 1.00 32.54 N ATOM 789 CA GLN A 53 16.326 4.326 -10.695 1.00 25.25 C ATOM 790 C GLN A 53 16.488 5.096 -12.001 1.00 10.22 C ATOM 791 O GLN A 53 17.485 4.942 -12.706 1.00 65.24 O ATOM 792 CB GLN A 53 17.601 4.447 -9.857 1.00 35.44 C ATOM 793 CG GLN A 53 18.201 5.843 -9.861 1.00 25.11 C ATOM 794 CD GLN A 53 19.683 5.840 -10.181 1.00 23.42 C ATOM 795 OE1 GLN A 53 20.519 6.080 -9.309 1.00 11.30 O ATOM 796 NE2 GLN A 53 20.018 5.566 -11.436 1.00 74.44 N ATOM 0 H GLN A 53 16.725 2.269 -10.611 1.00 32.54 H new ATOM 0 HA GLN A 53 15.492 4.757 -10.141 1.00 25.25 H new ATOM 0 HB2 GLN A 53 17.379 4.159 -8.829 1.00 35.44 H new ATOM 0 HB3 GLN A 53 18.342 3.741 -10.233 1.00 35.44 H new ATOM 0 HG2 GLN A 53 17.676 6.458 -10.592 1.00 25.11 H new ATOM 0 HG3 GLN A 53 18.045 6.304 -8.886 1.00 25.11 H new ATOM 0 HE21 GLN A 53 19.293 5.373 -12.127 1.00 74.44 H new ATOM 0 HE22 GLN A 53 21.001 5.549 -11.709 1.00 74.44 H new ATOM 805 N THR A 54 15.500 5.927 -12.319 1.00 33.25 N ATOM 806 CA THR A 54 15.531 6.720 -13.541 1.00 2.23 C ATOM 807 C THR A 54 15.366 8.205 -13.237 1.00 23.22 C ATOM 808 O THR A 54 14.726 8.596 -12.261 1.00 35.01 O ATOM 809 CB THR A 54 14.428 6.283 -14.523 1.00 12.23 C ATOM 810 OG1 THR A 54 14.072 7.375 -15.378 1.00 4.42 O ATOM 811 CG2 THR A 54 13.196 5.798 -13.772 1.00 45.44 C ATOM 0 H THR A 54 14.668 6.068 -11.746 1.00 33.25 H new ATOM 0 HA THR A 54 16.504 6.552 -14.002 1.00 2.23 H new ATOM 0 HB THR A 54 14.814 5.461 -15.126 1.00 12.23 H new ATOM 0 HG1 THR A 54 13.371 7.088 -16.000 1.00 4.42 H new ATOM 0 HG21 THR A 54 12.430 5.495 -14.486 1.00 45.44 H new ATOM 0 HG22 THR A 54 13.464 4.948 -13.144 1.00 45.44 H new ATOM 0 HG23 THR A 54 12.810 6.603 -13.147 1.00 45.44 H new ATOM 819 N PRO A 55 15.957 9.054 -14.091 1.00 73.41 N ATOM 820 CA PRO A 55 15.888 10.510 -13.935 1.00 31.41 C ATOM 821 C PRO A 55 14.490 11.056 -14.205 1.00 2.13 C ATOM 822 O PRO A 55 13.862 10.715 -15.207 1.00 30.00 O ATOM 823 CB PRO A 55 16.876 11.026 -14.984 1.00 73.01 C ATOM 824 CG PRO A 55 16.928 9.952 -16.016 1.00 3.43 C ATOM 825 CD PRO A 55 16.737 8.657 -15.276 1.00 15.42 C ATOM 0 HA PRO A 55 16.123 10.823 -12.918 1.00 31.41 H new ATOM 0 HB2 PRO A 55 16.541 11.971 -15.412 1.00 73.01 H new ATOM 0 HB3 PRO A 55 17.859 11.204 -14.548 1.00 73.01 H new ATOM 0 HG2 PRO A 55 16.148 10.092 -16.765 1.00 3.43 H new ATOM 0 HG3 PRO A 55 17.882 9.963 -16.543 1.00 3.43 H new ATOM 0 HD2 PRO A 55 16.204 7.923 -15.881 1.00 15.42 H new ATOM 0 HD3 PRO A 55 17.691 8.209 -14.998 1.00 15.42 H new ATOM 833 N VAL A 56 14.008 11.907 -13.304 1.00 64.11 N ATOM 834 CA VAL A 56 12.685 12.502 -13.446 1.00 0.20 C ATOM 835 C VAL A 56 12.668 13.935 -12.925 1.00 20.34 C ATOM 836 O VAL A 56 13.693 14.616 -12.919 1.00 52.41 O ATOM 837 CB VAL A 56 11.618 11.682 -12.697 1.00 55.32 C ATOM 838 CG1 VAL A 56 11.749 11.880 -11.195 1.00 21.32 C ATOM 839 CG2 VAL A 56 10.224 12.062 -13.173 1.00 54.42 C ATOM 0 H VAL A 56 14.514 12.199 -12.468 1.00 64.11 H new ATOM 0 HA VAL A 56 12.451 12.503 -14.511 1.00 0.20 H new ATOM 0 HB VAL A 56 11.777 10.626 -12.915 1.00 55.32 H new ATOM 0 HG11 VAL A 56 10.987 11.293 -10.683 1.00 21.32 H new ATOM 0 HG12 VAL A 56 12.737 11.554 -10.870 1.00 21.32 H new ATOM 0 HG13 VAL A 56 11.617 12.935 -10.954 1.00 21.32 H new ATOM 0 HG21 VAL A 56 9.482 11.473 -12.633 1.00 54.42 H new ATOM 0 HG22 VAL A 56 10.052 13.122 -12.986 1.00 54.42 H new ATOM 0 HG23 VAL A 56 10.138 11.864 -14.241 1.00 54.42 H new TER 849 VAL A 56