USER MOD reduce.3.24.130724 H: found=0, std=0, add=382, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 377 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 5 GLN : amide:sc= 1.68 K(o=3,f=0.82) USER MOD Set 1.2: A 12 SER OG : rot -172:sc= 0.251 USER MOD Set 1.3: A 14 TYR OH : rot 180:sc= 0.0175 USER MOD Set 1.4: A 15 GLN : amide:sc= 1.01 K(o=3,f=0.82) USER MOD Single : A 1 GLY N :NH3+ -159:sc= 1.15 (180deg=0.82) USER MOD Single : A 8 THR OG1 : rot 129:sc= 0.3 USER MOD Single : A 9 SER OG : rot 180:sc= 0.0818 USER MOD Single : A 18 ASN : amide:sc= 0.755 K(o=0.76,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0.492 K(o=0.49,f=-0.66) USER MOD Single : B 1 PHE N :NH3+ -149:sc= 0.708 (180deg=0.0203) USER MOD Single : B 3 ASN : amide:sc= -0.0984 K(o=-0.098,f=-0.72) USER MOD Single : B 4 GLN : amide:sc= 0.692 K(o=0.69,f=0) USER MOD Single : B 5 HIS : no HD1:sc= -0.191 K(o=-0.19,f=-3.2!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 24 HIS : no HD1:sc= -1.71 X(o=-1.7,f=-1.4) USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD Single : B 27 THR OG1 : rot 47:sc= 0.111 USER MOD Single : B 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 30 THR OG1 : rot 180:sc= 0.0121 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.390 3.315 -0.356 1.00 0.00 N ATOM 2 CA GLY A 1 -10.267 2.476 0.115 1.00 0.00 C ATOM 3 C GLY A 1 -8.928 2.941 -0.445 1.00 0.00 C ATOM 4 O GLY A 1 -8.818 4.031 -1.010 1.00 0.00 O ATOM 0 H1 GLY A 1 -12.197 3.211 0.292 1.00 0.00 H new ATOM 0 H2 GLY A 1 -11.092 4.311 -0.381 1.00 0.00 H new ATOM 0 H3 GLY A 1 -11.672 3.014 -1.311 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -10.231 2.498 1.204 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -10.442 1.441 -0.177 1.00 0.00 H new ATOM 10 N ILE A 2 -7.880 2.134 -0.240 1.00 0.00 N ATOM 11 CA ILE A 2 -6.478 2.484 -0.549 1.00 0.00 C ATOM 12 C ILE A 2 -6.097 2.301 -2.029 1.00 0.00 C ATOM 13 O ILE A 2 -5.529 3.214 -2.628 1.00 0.00 O ATOM 14 CB ILE A 2 -5.531 1.722 0.417 1.00 0.00 C ATOM 15 CG1 ILE A 2 -4.073 2.191 0.213 1.00 0.00 C ATOM 16 CG2 ILE A 2 -5.667 0.186 0.334 1.00 0.00 C ATOM 17 CD1 ILE A 2 -3.062 1.469 1.106 1.00 0.00 C ATOM 0 H ILE A 2 -7.979 1.198 0.154 1.00 0.00 H new ATOM 0 HA ILE A 2 -6.362 3.555 -0.384 1.00 0.00 H new ATOM 0 HB ILE A 2 -5.839 1.974 1.432 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -3.795 2.040 -0.830 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -4.015 3.262 0.407 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -4.975 -0.279 1.036 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -6.688 -0.103 0.585 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -5.434 -0.146 -0.678 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -2.061 1.852 0.906 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -3.313 1.640 2.153 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -3.090 0.400 0.897 1.00 0.00 H new ATOM 29 N VAL A 3 -6.397 1.150 -2.636 1.00 0.00 N ATOM 30 CA VAL A 3 -5.871 0.768 -3.966 1.00 0.00 C ATOM 31 C VAL A 3 -6.488 1.598 -5.104 1.00 0.00 C ATOM 32 O VAL A 3 -5.886 1.743 -6.166 1.00 0.00 O ATOM 33 CB VAL A 3 -6.005 -0.757 -4.206 1.00 0.00 C ATOM 34 CG1 VAL A 3 -7.453 -1.216 -4.444 1.00 0.00 C ATOM 35 CG2 VAL A 3 -5.102 -1.246 -5.352 1.00 0.00 C ATOM 0 H VAL A 3 -7.013 0.449 -2.225 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.807 1.003 -3.970 1.00 0.00 H new ATOM 0 HB VAL A 3 -5.670 -1.216 -3.276 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -7.471 -2.294 -4.605 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -8.061 -0.968 -3.574 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -7.855 -0.711 -5.323 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -5.230 -2.320 -5.483 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -5.375 -0.733 -6.274 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -4.061 -1.031 -5.112 1.00 0.00 H new ATOM 45 N GLU A 4 -7.651 2.210 -4.855 1.00 0.00 N ATOM 46 CA GLU A 4 -8.289 3.187 -5.742 1.00 0.00 C ATOM 47 C GLU A 4 -7.463 4.481 -5.890 1.00 0.00 C ATOM 48 O GLU A 4 -7.610 5.178 -6.896 1.00 0.00 O ATOM 49 CB GLU A 4 -9.706 3.527 -5.248 1.00 0.00 C ATOM 50 CG GLU A 4 -10.607 2.304 -5.014 1.00 0.00 C ATOM 51 CD GLU A 4 -10.631 1.889 -3.537 1.00 0.00 C ATOM 52 OE1 GLU A 4 -9.603 1.393 -3.019 1.00 0.00 O1- ATOM 53 OE2 GLU A 4 -11.669 2.104 -2.870 1.00 0.00 O ATOM 0 H GLU A 4 -8.189 2.034 -4.007 1.00 0.00 H new ATOM 0 HA GLU A 4 -8.348 2.721 -6.726 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -9.628 4.089 -4.317 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -10.184 4.181 -5.977 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -11.621 2.531 -5.345 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -10.253 1.470 -5.620 1.00 0.00 H new ATOM 60 N GLN A 5 -6.565 4.786 -4.940 1.00 0.00 N ATOM 61 CA GLN A 5 -5.456 5.715 -5.169 1.00 0.00 C ATOM 62 C GLN A 5 -4.226 4.929 -5.631 1.00 0.00 C ATOM 63 O GLN A 5 -3.725 5.199 -6.720 1.00 0.00 O ATOM 64 CB GLN A 5 -5.148 6.546 -3.909 1.00 0.00 C ATOM 65 CG GLN A 5 -4.052 7.593 -4.204 1.00 0.00 C ATOM 66 CD GLN A 5 -3.652 8.439 -2.991 1.00 0.00 C ATOM 67 OE1 GLN A 5 -4.435 8.714 -2.088 1.00 0.00 O ATOM 68 NE2 GLN A 5 -2.420 8.904 -2.932 1.00 0.00 N ATOM 0 H GLN A 5 -6.590 4.396 -3.998 1.00 0.00 H new ATOM 0 HA GLN A 5 -5.742 6.421 -5.949 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -6.054 7.046 -3.566 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -4.823 5.888 -3.103 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -3.168 7.081 -4.583 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -4.401 8.255 -4.996 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -1.756 8.685 -3.675 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -2.131 9.483 -2.144 1.00 0.00 H new ATOM 77 N CYS A 6 -3.751 3.958 -4.837 1.00 0.00 N ATOM 78 CA CYS A 6 -2.469 3.256 -5.032 1.00 0.00 C ATOM 79 C CYS A 6 -2.492 2.173 -6.127 1.00 0.00 C ATOM 80 O CYS A 6 -2.017 1.048 -5.954 1.00 0.00 O ATOM 81 CB CYS A 6 -1.964 2.681 -3.710 1.00 0.00 C ATOM 82 SG CYS A 6 -1.926 3.786 -2.273 1.00 0.00 S ATOM 0 H CYS A 6 -4.261 3.628 -4.017 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.773 4.014 -5.392 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.587 1.823 -3.457 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.954 2.305 -3.871 1.00 0.00 H new ATOM 87 N CYS A 7 -3.042 2.554 -7.271 1.00 0.00 N ATOM 88 CA CYS A 7 -2.832 1.939 -8.579 1.00 0.00 C ATOM 89 C CYS A 7 -3.117 2.957 -9.702 1.00 0.00 C ATOM 90 O CYS A 7 -2.434 2.973 -10.730 1.00 0.00 O ATOM 91 CB CYS A 7 -3.693 0.674 -8.715 1.00 0.00 C ATOM 92 SG CYS A 7 -3.327 -0.304 -10.200 1.00 0.00 S ATOM 0 H CYS A 7 -3.684 3.346 -7.317 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.789 1.637 -8.672 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.546 0.049 -7.834 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.744 0.961 -8.730 1.00 0.00 H new ATOM 97 N THR A 8 -4.094 3.846 -9.465 1.00 0.00 N ATOM 98 CA THR A 8 -4.511 4.969 -10.324 1.00 0.00 C ATOM 99 C THR A 8 -3.507 6.125 -10.316 1.00 0.00 C ATOM 100 O THR A 8 -3.297 6.756 -11.349 1.00 0.00 O ATOM 101 CB THR A 8 -5.879 5.477 -9.840 1.00 0.00 C ATOM 102 OG1 THR A 8 -6.754 4.380 -9.686 1.00 0.00 O ATOM 103 CG2 THR A 8 -6.532 6.459 -10.815 1.00 0.00 C ATOM 0 H THR A 8 -4.652 3.798 -8.612 1.00 0.00 H new ATOM 0 HA THR A 8 -4.566 4.602 -11.349 1.00 0.00 H new ATOM 0 HB THR A 8 -5.704 5.997 -8.898 1.00 0.00 H new ATOM 0 HG1 THR A 8 -7.165 4.411 -8.797 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.494 6.781 -10.417 1.00 0.00 H new ATOM 0 HG22 THR A 8 -5.885 7.326 -10.946 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.683 5.970 -11.777 1.00 0.00 H new ATOM 111 N SER A 9 -2.888 6.411 -9.172 1.00 0.00 N ATOM 112 CA SER A 9 -1.976 7.547 -8.965 1.00 0.00 C ATOM 113 C SER A 9 -0.914 7.255 -7.879 1.00 0.00 C ATOM 114 O SER A 9 -0.884 6.170 -7.292 1.00 0.00 O ATOM 115 CB SER A 9 -2.794 8.805 -8.630 1.00 0.00 C ATOM 116 OG SER A 9 -2.003 9.983 -8.745 1.00 0.00 O ATOM 0 H SER A 9 -3.008 5.843 -8.333 1.00 0.00 H new ATOM 0 HA SER A 9 -1.424 7.716 -9.890 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.651 8.873 -9.300 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.187 8.726 -7.617 1.00 0.00 H new ATOM 0 HG SER A 9 -2.550 10.767 -8.528 1.00 0.00 H new ATOM 122 N ILE A 10 -0.022 8.216 -7.609 1.00 0.00 N ATOM 123 CA ILE A 10 1.128 8.065 -6.697 1.00 0.00 C ATOM 124 C ILE A 10 0.686 7.784 -5.254 1.00 0.00 C ATOM 125 O ILE A 10 -0.149 8.499 -4.689 1.00 0.00 O ATOM 126 CB ILE A 10 2.048 9.313 -6.749 1.00 0.00 C ATOM 127 CG1 ILE A 10 2.619 9.595 -8.160 1.00 0.00 C ATOM 128 CG2 ILE A 10 3.198 9.228 -5.717 1.00 0.00 C ATOM 129 CD1 ILE A 10 3.615 8.552 -8.679 1.00 0.00 C ATOM 0 H ILE A 10 -0.078 9.145 -8.027 1.00 0.00 H new ATOM 0 HA ILE A 10 1.695 7.200 -7.042 1.00 0.00 H new ATOM 0 HB ILE A 10 1.404 10.153 -6.487 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.789 9.664 -8.864 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.109 10.569 -8.149 1.00 0.00 H new ATOM 0 HG21 ILE A 10 3.817 10.122 -5.788 1.00 0.00 H new ATOM 0 HG22 ILE A 10 2.781 9.154 -4.713 1.00 0.00 H new ATOM 0 HG23 ILE A 10 3.807 8.348 -5.922 1.00 0.00 H new ATOM 0 HD11 ILE A 10 3.957 8.839 -9.673 1.00 0.00 H new ATOM 0 HD12 ILE A 10 4.469 8.496 -8.004 1.00 0.00 H new ATOM 0 HD13 ILE A 10 3.128 7.578 -8.730 1.00 0.00 H new ATOM 141 N CYS A 11 1.340 6.803 -4.632 1.00 0.00 N ATOM 142 CA CYS A 11 1.394 6.624 -3.181 1.00 0.00 C ATOM 143 C CYS A 11 2.842 6.685 -2.667 1.00 0.00 C ATOM 144 O CYS A 11 3.806 6.465 -3.405 1.00 0.00 O ATOM 145 CB CYS A 11 0.666 5.332 -2.794 1.00 0.00 C ATOM 146 SG CYS A 11 -1.127 5.519 -2.962 1.00 0.00 S ATOM 0 H CYS A 11 1.863 6.089 -5.139 1.00 0.00 H new ATOM 0 HA CYS A 11 0.874 7.447 -2.691 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.010 4.514 -3.426 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.912 5.066 -1.766 1.00 0.00 H new ATOM 151 N SER A 12 2.984 7.020 -1.388 1.00 0.00 N ATOM 152 CA SER A 12 4.237 7.490 -0.778 1.00 0.00 C ATOM 153 C SER A 12 4.325 7.017 0.675 1.00 0.00 C ATOM 154 O SER A 12 3.285 6.828 1.304 1.00 0.00 O ATOM 155 CB SER A 12 4.269 9.028 -0.760 1.00 0.00 C ATOM 156 OG SER A 12 3.860 9.613 -1.990 1.00 0.00 O ATOM 0 H SER A 12 2.212 6.973 -0.723 1.00 0.00 H new ATOM 0 HA SER A 12 5.066 7.092 -1.363 1.00 0.00 H new ATOM 0 HB2 SER A 12 3.621 9.389 0.039 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.280 9.361 -0.526 1.00 0.00 H new ATOM 0 HG SER A 12 4.022 10.579 -1.962 1.00 0.00 H new ATOM 162 N LEU A 13 5.526 6.891 1.253 1.00 0.00 N ATOM 163 CA LEU A 13 5.713 6.381 2.624 1.00 0.00 C ATOM 164 C LEU A 13 4.847 7.083 3.683 1.00 0.00 C ATOM 165 O LEU A 13 4.217 6.424 4.507 1.00 0.00 O ATOM 166 CB LEU A 13 7.214 6.397 2.975 1.00 0.00 C ATOM 167 CG LEU A 13 7.919 7.777 2.991 1.00 0.00 C ATOM 168 CD1 LEU A 13 8.044 8.340 4.417 1.00 0.00 C ATOM 169 CD2 LEU A 13 9.326 7.667 2.386 1.00 0.00 C ATOM 0 H LEU A 13 6.398 7.139 0.786 1.00 0.00 H new ATOM 0 HA LEU A 13 5.354 5.352 2.641 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.337 5.943 3.958 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.735 5.759 2.262 1.00 0.00 H new ATOM 0 HG LEU A 13 7.303 8.453 2.398 1.00 0.00 H new ATOM 0 HD11 LEU A 13 8.544 9.308 4.383 1.00 0.00 H new ATOM 0 HD12 LEU A 13 7.051 8.459 4.849 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.626 7.652 5.030 1.00 0.00 H new ATOM 0 HD21 LEU A 13 9.808 8.645 2.405 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.918 6.960 2.967 1.00 0.00 H new ATOM 0 HD23 LEU A 13 9.253 7.318 1.356 1.00 0.00 H new ATOM 181 N TYR A 14 4.744 8.410 3.620 1.00 0.00 N ATOM 182 CA TYR A 14 3.972 9.213 4.577 1.00 0.00 C ATOM 183 C TYR A 14 2.446 9.099 4.397 1.00 0.00 C ATOM 184 O TYR A 14 1.689 9.325 5.340 1.00 0.00 O ATOM 185 CB TYR A 14 4.409 10.679 4.463 1.00 0.00 C ATOM 186 CG TYR A 14 4.510 11.221 3.050 1.00 0.00 C ATOM 187 CD1 TYR A 14 3.363 11.707 2.397 1.00 0.00 C ATOM 188 CD2 TYR A 14 5.744 11.193 2.371 1.00 0.00 C ATOM 189 CE1 TYR A 14 3.438 12.143 1.061 1.00 0.00 C ATOM 190 CE2 TYR A 14 5.829 11.636 1.038 1.00 0.00 C ATOM 191 CZ TYR A 14 4.675 12.118 0.378 1.00 0.00 C ATOM 192 OH TYR A 14 4.756 12.528 -0.919 1.00 0.00 O ATOM 0 H TYR A 14 5.198 8.967 2.896 1.00 0.00 H new ATOM 0 HA TYR A 14 4.184 8.818 5.571 1.00 0.00 H new ATOM 0 HB2 TYR A 14 3.703 11.295 5.020 1.00 0.00 H new ATOM 0 HB3 TYR A 14 5.380 10.790 4.946 1.00 0.00 H new ATOM 0 HD1 TYR A 14 2.421 11.746 2.923 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.628 10.830 2.875 1.00 0.00 H new ATOM 0 HE1 TYR A 14 2.550 12.497 0.558 1.00 0.00 H new ATOM 0 HE2 TYR A 14 6.776 11.608 0.519 1.00 0.00 H new ATOM 0 HH TYR A 14 5.681 12.445 -1.231 1.00 0.00 H new ATOM 202 N GLN A 15 1.996 8.740 3.194 1.00 0.00 N ATOM 203 CA GLN A 15 0.596 8.452 2.876 1.00 0.00 C ATOM 204 C GLN A 15 0.262 7.009 3.279 1.00 0.00 C ATOM 205 O GLN A 15 -0.756 6.779 3.924 1.00 0.00 O ATOM 206 CB GLN A 15 0.390 8.652 1.364 1.00 0.00 C ATOM 207 CG GLN A 15 0.470 10.097 0.865 1.00 0.00 C ATOM 208 CD GLN A 15 0.005 10.210 -0.591 1.00 0.00 C ATOM 209 OE1 GLN A 15 -1.162 10.457 -0.871 1.00 0.00 O ATOM 210 NE2 GLN A 15 0.856 10.000 -1.578 1.00 0.00 N ATOM 0 H GLN A 15 2.614 8.638 2.389 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.065 9.122 3.425 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.138 8.063 0.834 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.585 8.248 1.093 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -0.146 10.737 1.497 1.00 0.00 H new ATOM 0 HG3 GLN A 15 1.495 10.457 0.951 1.00 0.00 H new ATOM 0 HE21 GLN A 15 1.833 9.792 -1.373 1.00 0.00 H new ATOM 0 HE22 GLN A 15 0.536 10.045 -2.545 1.00 0.00 H new ATOM 219 N LEU A 16 1.142 6.052 2.967 1.00 0.00 N ATOM 220 CA LEU A 16 0.996 4.633 3.289 1.00 0.00 C ATOM 221 C LEU A 16 1.027 4.349 4.800 1.00 0.00 C ATOM 222 O LEU A 16 0.366 3.416 5.254 1.00 0.00 O ATOM 223 CB LEU A 16 2.113 3.863 2.568 1.00 0.00 C ATOM 224 CG LEU A 16 1.960 3.727 1.039 1.00 0.00 C ATOM 225 CD1 LEU A 16 3.203 3.016 0.492 1.00 0.00 C ATOM 226 CD2 LEU A 16 0.709 2.942 0.624 1.00 0.00 C ATOM 0 H LEU A 16 2.006 6.254 2.465 1.00 0.00 H new ATOM 0 HA LEU A 16 0.014 4.303 2.949 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.062 4.358 2.776 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.174 2.863 2.998 1.00 0.00 H new ATOM 0 HG LEU A 16 1.853 4.731 0.628 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.115 2.910 -0.589 1.00 0.00 H new ATOM 0 HD12 LEU A 16 4.091 3.603 0.728 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.288 2.030 0.948 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.661 2.883 -0.463 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.756 1.936 1.041 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -0.180 3.449 1.000 1.00 0.00 H new ATOM 238 N GLU A 17 1.738 5.161 5.591 1.00 0.00 N ATOM 239 CA GLU A 17 1.787 5.019 7.054 1.00 0.00 C ATOM 240 C GLU A 17 0.400 5.117 7.715 1.00 0.00 C ATOM 241 O GLU A 17 0.149 4.509 8.756 1.00 0.00 O ATOM 242 CB GLU A 17 2.750 6.053 7.649 1.00 0.00 C ATOM 243 CG GLU A 17 3.169 5.665 9.073 1.00 0.00 C ATOM 244 CD GLU A 17 4.207 6.649 9.631 1.00 0.00 C ATOM 245 OE1 GLU A 17 3.814 7.731 10.128 1.00 0.00 O1- ATOM 246 OE2 GLU A 17 5.423 6.343 9.592 1.00 0.00 O ATOM 0 H GLU A 17 2.297 5.937 5.236 1.00 0.00 H new ATOM 0 HA GLU A 17 2.155 4.015 7.267 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.634 6.137 7.017 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.273 7.033 7.662 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.293 5.649 9.722 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.583 4.657 9.072 1.00 0.00 H new ATOM 253 N ASN A 18 -0.537 5.826 7.083 1.00 0.00 N ATOM 254 CA ASN A 18 -1.919 5.951 7.554 1.00 0.00 C ATOM 255 C ASN A 18 -2.703 4.622 7.571 1.00 0.00 C ATOM 256 O ASN A 18 -3.742 4.537 8.232 1.00 0.00 O ATOM 257 CB ASN A 18 -2.649 6.981 6.686 1.00 0.00 C ATOM 258 CG ASN A 18 -2.085 8.385 6.856 1.00 0.00 C ATOM 259 OD1 ASN A 18 -2.335 9.069 7.842 1.00 0.00 O ATOM 260 ND2 ASN A 18 -1.297 8.838 5.903 1.00 0.00 N ATOM 0 H ASN A 18 -0.356 6.336 6.219 1.00 0.00 H new ATOM 0 HA ASN A 18 -1.870 6.276 8.593 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -2.576 6.687 5.639 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -3.708 6.984 6.943 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -0.886 9.769 5.980 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -1.097 8.258 5.088 1.00 0.00 H new ATOM 267 N TYR A 19 -2.220 3.584 6.878 1.00 0.00 N ATOM 268 CA TYR A 19 -2.818 2.244 6.854 1.00 0.00 C ATOM 269 C TYR A 19 -2.007 1.212 7.666 1.00 0.00 C ATOM 270 O TYR A 19 -2.324 0.019 7.656 1.00 0.00 O ATOM 271 CB TYR A 19 -3.029 1.793 5.399 1.00 0.00 C ATOM 272 CG TYR A 19 -3.583 2.864 4.476 1.00 0.00 C ATOM 273 CD1 TYR A 19 -4.964 3.127 4.403 1.00 0.00 C ATOM 274 CD2 TYR A 19 -2.691 3.617 3.694 1.00 0.00 C ATOM 275 CE1 TYR A 19 -5.445 4.146 3.555 1.00 0.00 C ATOM 276 CE2 TYR A 19 -3.155 4.640 2.850 1.00 0.00 C ATOM 277 CZ TYR A 19 -4.541 4.908 2.777 1.00 0.00 C ATOM 278 OH TYR A 19 -4.999 5.892 1.954 1.00 0.00 O ATOM 0 H TYR A 19 -1.380 3.655 6.303 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.789 2.304 7.346 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.076 1.445 4.999 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.708 0.940 5.392 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -5.656 2.548 4.997 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.633 3.406 3.742 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -6.505 4.345 3.499 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -2.458 5.217 2.261 1.00 0.00 H new ATOM 0 HH TYR A 19 -4.242 6.314 1.496 1.00 0.00 H new ATOM 288 N CYS A 20 -0.960 1.651 8.377 1.00 0.00 N ATOM 289 CA CYS A 20 -0.168 0.793 9.255 1.00 0.00 C ATOM 290 C CYS A 20 -0.933 0.406 10.533 1.00 0.00 C ATOM 291 O CYS A 20 -1.750 1.176 11.045 1.00 0.00 O ATOM 292 CB CYS A 20 1.150 1.490 9.595 1.00 0.00 C ATOM 293 SG CYS A 20 2.302 1.701 8.217 1.00 0.00 S ATOM 0 H CYS A 20 -0.640 2.619 8.356 1.00 0.00 H new ATOM 0 HA CYS A 20 0.040 -0.136 8.725 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.924 2.472 10.010 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.650 0.920 10.379 1.00 0.00 H new ATOM 298 N ASN A 21 -0.643 -0.779 11.077 1.00 0.00 N ATOM 299 CA ASN A 21 -1.230 -1.261 12.335 1.00 0.00 C ATOM 300 C ASN A 21 -0.773 -0.416 13.540 1.00 0.00 C ATOM 301 O ASN A 21 0.430 -0.269 13.800 1.00 0.00 O ATOM 302 CB ASN A 21 -0.880 -2.746 12.539 1.00 0.00 C ATOM 303 CG ASN A 21 -1.587 -3.700 11.577 1.00 0.00 C ATOM 304 OD1 ASN A 21 -2.597 -3.385 10.956 1.00 0.00 O ATOM 305 ND2 ASN A 21 -1.079 -4.911 11.440 1.00 0.00 N ATOM 0 H ASN A 21 0.011 -1.438 10.655 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.313 -1.157 12.267 1.00 0.00 H new ATOM 0 HB2 ASN A 21 0.197 -2.871 12.429 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -1.131 -3.029 13.561 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -1.526 -5.584 10.818 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -0.239 -5.173 11.956 1.00 0.00 H new TER 312 ASN A 21 ATOM 313 N PHE B 1 11.680 1.652 -1.708 1.00 0.00 N ATOM 314 CA PHE B 1 11.009 2.113 -2.922 1.00 0.00 C ATOM 315 C PHE B 1 10.808 3.644 -2.934 1.00 0.00 C ATOM 316 O PHE B 1 10.632 4.269 -1.885 1.00 0.00 O ATOM 317 CB PHE B 1 9.687 1.350 -3.122 1.00 0.00 C ATOM 318 CG PHE B 1 8.622 1.681 -2.101 1.00 0.00 C ATOM 319 CD1 PHE B 1 8.686 1.112 -0.818 1.00 0.00 C ATOM 320 CD2 PHE B 1 7.602 2.595 -2.418 1.00 0.00 C ATOM 321 CE1 PHE B 1 7.741 1.470 0.157 1.00 0.00 C ATOM 322 CE2 PHE B 1 6.648 2.948 -1.447 1.00 0.00 C ATOM 323 CZ PHE B 1 6.726 2.389 -0.160 1.00 0.00 C ATOM 0 H1 PHE B 1 12.248 0.808 -1.924 1.00 0.00 H new ATOM 0 H2 PHE B 1 12.301 2.404 -1.348 1.00 0.00 H new ATOM 0 H3 PHE B 1 10.969 1.416 -0.987 1.00 0.00 H new ATOM 0 HA PHE B 1 11.657 1.892 -3.770 1.00 0.00 H new ATOM 0 HB2 PHE B 1 9.301 1.569 -4.118 1.00 0.00 H new ATOM 0 HB3 PHE B 1 9.889 0.279 -3.086 1.00 0.00 H new ATOM 0 HD1 PHE B 1 9.462 0.399 -0.582 1.00 0.00 H new ATOM 0 HD2 PHE B 1 7.551 3.026 -3.407 1.00 0.00 H new ATOM 0 HE1 PHE B 1 7.794 1.041 1.147 1.00 0.00 H new ATOM 0 HE2 PHE B 1 5.859 3.645 -1.689 1.00 0.00 H new ATOM 0 HZ PHE B 1 6.001 2.667 0.591 1.00 0.00 H new ATOM 333 N VAL B 2 10.806 4.240 -4.130 1.00 0.00 N ATOM 334 CA VAL B 2 10.480 5.663 -4.373 1.00 0.00 C ATOM 335 C VAL B 2 8.969 5.810 -4.610 1.00 0.00 C ATOM 336 O VAL B 2 8.336 4.887 -5.123 1.00 0.00 O ATOM 337 CB VAL B 2 11.274 6.226 -5.581 1.00 0.00 C ATOM 338 CG1 VAL B 2 11.047 7.732 -5.811 1.00 0.00 C ATOM 339 CG2 VAL B 2 12.790 6.002 -5.411 1.00 0.00 C ATOM 0 H VAL B 2 11.037 3.737 -4.987 1.00 0.00 H new ATOM 0 HA VAL B 2 10.768 6.239 -3.493 1.00 0.00 H new ATOM 0 HB VAL B 2 10.896 5.678 -6.444 1.00 0.00 H new ATOM 0 HG11 VAL B 2 11.631 8.061 -6.670 1.00 0.00 H new ATOM 0 HG12 VAL B 2 9.989 7.916 -5.999 1.00 0.00 H new ATOM 0 HG13 VAL B 2 11.360 8.286 -4.926 1.00 0.00 H new ATOM 0 HG21 VAL B 2 13.317 6.408 -6.275 1.00 0.00 H new ATOM 0 HG22 VAL B 2 13.133 6.505 -4.507 1.00 0.00 H new ATOM 0 HG23 VAL B 2 12.993 4.934 -5.331 1.00 0.00 H new ATOM 349 N ASN B 3 8.402 6.973 -4.269 1.00 0.00 N ATOM 350 CA ASN B 3 7.003 7.351 -4.533 1.00 0.00 C ATOM 351 C ASN B 3 6.589 7.038 -5.983 1.00 0.00 C ATOM 352 O ASN B 3 7.217 7.499 -6.939 1.00 0.00 O ATOM 353 CB ASN B 3 6.801 8.838 -4.193 1.00 0.00 C ATOM 354 CG ASN B 3 7.159 9.210 -2.753 1.00 0.00 C ATOM 355 OD1 ASN B 3 7.259 8.378 -1.856 1.00 0.00 O ATOM 356 ND2 ASN B 3 7.380 10.485 -2.491 1.00 0.00 N ATOM 0 H ASN B 3 8.921 7.705 -3.784 1.00 0.00 H new ATOM 0 HA ASN B 3 6.354 6.753 -3.894 1.00 0.00 H new ATOM 0 HB2 ASN B 3 7.406 9.439 -4.872 1.00 0.00 H new ATOM 0 HB3 ASN B 3 5.759 9.102 -4.376 1.00 0.00 H new ATOM 0 HD21 ASN B 3 7.633 10.775 -1.546 1.00 0.00 H new ATOM 0 HD22 ASN B 3 7.298 11.180 -3.233 1.00 0.00 H new ATOM 363 N GLN B 4 5.546 6.220 -6.141 1.00 0.00 N ATOM 364 CA GLN B 4 5.146 5.604 -7.409 1.00 0.00 C ATOM 365 C GLN B 4 3.694 5.118 -7.342 1.00 0.00 C ATOM 366 O GLN B 4 3.064 5.151 -6.287 1.00 0.00 O ATOM 367 CB GLN B 4 6.125 4.477 -7.796 1.00 0.00 C ATOM 368 CG GLN B 4 6.028 3.227 -6.906 1.00 0.00 C ATOM 369 CD GLN B 4 7.137 2.233 -7.242 1.00 0.00 C ATOM 370 OE1 GLN B 4 6.963 1.295 -8.009 1.00 0.00 O ATOM 371 NE2 GLN B 4 8.328 2.422 -6.714 1.00 0.00 N ATOM 0 H GLN B 4 4.937 5.960 -5.365 1.00 0.00 H new ATOM 0 HA GLN B 4 5.193 6.355 -8.197 1.00 0.00 H new ATOM 0 HB2 GLN B 4 5.939 4.188 -8.831 1.00 0.00 H new ATOM 0 HB3 GLN B 4 7.143 4.864 -7.751 1.00 0.00 H new ATOM 0 HG2 GLN B 4 6.098 3.516 -5.857 1.00 0.00 H new ATOM 0 HG3 GLN B 4 5.056 2.753 -7.042 1.00 0.00 H new ATOM 0 HE21 GLN B 4 8.484 3.200 -6.074 1.00 0.00 H new ATOM 0 HE22 GLN B 4 9.095 1.790 -6.945 1.00 0.00 H new ATOM 380 N HIS B 5 3.144 4.671 -8.472 1.00 0.00 N ATOM 381 CA HIS B 5 1.718 4.349 -8.576 1.00 0.00 C ATOM 382 C HIS B 5 1.305 3.066 -7.822 1.00 0.00 C ATOM 383 O HIS B 5 0.197 3.012 -7.285 1.00 0.00 O ATOM 384 CB HIS B 5 1.339 4.280 -10.062 1.00 0.00 C ATOM 385 CG HIS B 5 1.595 5.572 -10.794 1.00 0.00 C ATOM 386 ND1 HIS B 5 0.798 6.715 -10.717 1.00 0.00 N ATOM 387 CD2 HIS B 5 2.665 5.833 -11.600 1.00 0.00 C ATOM 388 CE1 HIS B 5 1.406 7.635 -11.485 1.00 0.00 C ATOM 389 NE2 HIS B 5 2.529 7.134 -12.029 1.00 0.00 N ATOM 0 H HIS B 5 3.668 4.523 -9.334 1.00 0.00 H new ATOM 0 HA HIS B 5 1.162 5.145 -8.080 1.00 0.00 H new ATOM 0 HB2 HIS B 5 1.905 3.480 -10.539 1.00 0.00 H new ATOM 0 HB3 HIS B 5 0.284 4.021 -10.151 1.00 0.00 H new ATOM 0 HD2 HIS B 5 3.464 5.151 -11.852 1.00 0.00 H new ATOM 0 HE1 HIS B 5 1.042 8.639 -11.644 1.00 0.00 H new ATOM 0 HE2 HIS B 5 3.168 7.631 -12.650 1.00 0.00 H new ATOM 397 N LEU B 6 2.192 2.053 -7.781 1.00 0.00 N ATOM 398 CA LEU B 6 1.952 0.708 -7.216 1.00 0.00 C ATOM 399 C LEU B 6 0.754 0.016 -7.916 1.00 0.00 C ATOM 400 O LEU B 6 0.287 0.476 -8.957 1.00 0.00 O ATOM 401 CB LEU B 6 1.799 0.793 -5.673 1.00 0.00 C ATOM 402 CG LEU B 6 2.978 1.453 -4.922 1.00 0.00 C ATOM 403 CD1 LEU B 6 2.601 1.615 -3.445 1.00 0.00 C ATOM 404 CD2 LEU B 6 4.264 0.620 -5.022 1.00 0.00 C ATOM 0 H LEU B 6 3.135 2.152 -8.156 1.00 0.00 H new ATOM 0 HA LEU B 6 2.818 0.075 -7.411 1.00 0.00 H new ATOM 0 HB2 LEU B 6 0.890 1.349 -5.446 1.00 0.00 H new ATOM 0 HB3 LEU B 6 1.662 -0.216 -5.283 1.00 0.00 H new ATOM 0 HG LEU B 6 3.170 2.421 -5.384 1.00 0.00 H new ATOM 0 HD11 LEU B 6 3.427 2.080 -2.907 1.00 0.00 H new ATOM 0 HD12 LEU B 6 1.715 2.244 -3.363 1.00 0.00 H new ATOM 0 HD13 LEU B 6 2.392 0.636 -3.013 1.00 0.00 H new ATOM 0 HD21 LEU B 6 5.066 1.122 -4.480 1.00 0.00 H new ATOM 0 HD22 LEU B 6 4.094 -0.365 -4.588 1.00 0.00 H new ATOM 0 HD23 LEU B 6 4.547 0.511 -6.069 1.00 0.00 H new ATOM 416 N CYS B 7 0.275 -1.087 -7.333 1.00 0.00 N ATOM 417 CA CYS B 7 -0.996 -1.801 -7.578 1.00 0.00 C ATOM 418 C CYS B 7 -1.068 -3.032 -6.653 1.00 0.00 C ATOM 419 O CYS B 7 -0.222 -3.174 -5.770 1.00 0.00 O ATOM 420 CB CYS B 7 -1.209 -2.187 -9.058 1.00 0.00 C ATOM 421 SG CYS B 7 -2.956 -2.209 -9.555 1.00 0.00 S ATOM 0 H CYS B 7 0.816 -1.553 -6.605 1.00 0.00 H new ATOM 0 HA CYS B 7 -1.812 -1.117 -7.345 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -0.668 -1.483 -9.691 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -0.776 -3.172 -9.235 1.00 0.00 H new ATOM 426 N GLY B 8 -2.007 -3.960 -6.857 1.00 0.00 N ATOM 427 CA GLY B 8 -1.952 -5.291 -6.231 1.00 0.00 C ATOM 428 C GLY B 8 -1.005 -6.219 -7.011 1.00 0.00 C ATOM 429 O GLY B 8 -1.075 -6.266 -8.236 1.00 0.00 O ATOM 0 H GLY B 8 -2.821 -3.816 -7.454 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -1.612 -5.200 -5.199 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -2.951 -5.725 -6.200 1.00 0.00 H new ATOM 433 N SER B 9 -0.115 -6.992 -6.387 1.00 0.00 N ATOM 434 CA SER B 9 0.149 -7.118 -4.938 1.00 0.00 C ATOM 435 C SER B 9 1.172 -6.102 -4.387 1.00 0.00 C ATOM 436 O SER B 9 1.317 -5.989 -3.170 1.00 0.00 O ATOM 437 CB SER B 9 0.664 -8.537 -4.640 1.00 0.00 C ATOM 438 OG SER B 9 -0.263 -9.528 -5.073 1.00 0.00 O ATOM 0 H SER B 9 0.499 -7.604 -6.924 1.00 0.00 H new ATOM 0 HA SER B 9 -0.799 -6.911 -4.441 1.00 0.00 H new ATOM 0 HB2 SER B 9 1.622 -8.690 -5.138 1.00 0.00 H new ATOM 0 HB3 SER B 9 0.840 -8.644 -3.570 1.00 0.00 H new ATOM 0 HG SER B 9 0.093 -10.419 -4.872 1.00 0.00 H new ATOM 444 N HIS B 10 1.871 -5.346 -5.246 1.00 0.00 N ATOM 445 CA HIS B 10 2.954 -4.394 -4.918 1.00 0.00 C ATOM 446 C HIS B 10 2.679 -3.519 -3.676 1.00 0.00 C ATOM 447 O HIS B 10 3.562 -3.286 -2.852 1.00 0.00 O ATOM 448 CB HIS B 10 3.171 -3.491 -6.151 1.00 0.00 C ATOM 449 CG HIS B 10 4.533 -2.858 -6.297 1.00 0.00 C ATOM 450 ND1 HIS B 10 4.959 -2.194 -7.450 1.00 0.00 N ATOM 451 CD2 HIS B 10 5.542 -2.833 -5.377 1.00 0.00 C ATOM 452 CE1 HIS B 10 6.215 -1.792 -7.196 1.00 0.00 C ATOM 453 NE2 HIS B 10 6.591 -2.157 -5.958 1.00 0.00 N ATOM 0 H HIS B 10 1.688 -5.381 -6.249 1.00 0.00 H new ATOM 0 HA HIS B 10 3.840 -4.978 -4.669 1.00 0.00 H new ATOM 0 HB2 HIS B 10 2.973 -4.083 -7.045 1.00 0.00 H new ATOM 0 HB3 HIS B 10 2.427 -2.695 -6.125 1.00 0.00 H new ATOM 0 HD2 HIS B 10 5.521 -3.261 -4.386 1.00 0.00 H new ATOM 0 HE1 HIS B 10 6.838 -1.249 -7.892 1.00 0.00 H new ATOM 0 HE2 HIS B 10 7.495 -1.967 -5.525 1.00 0.00 H new ATOM 461 N LEU B 11 1.430 -3.083 -3.507 1.00 0.00 N ATOM 462 CA LEU B 11 0.934 -2.287 -2.387 1.00 0.00 C ATOM 463 C LEU B 11 1.100 -2.982 -1.025 1.00 0.00 C ATOM 464 O LEU B 11 1.385 -2.303 -0.045 1.00 0.00 O ATOM 465 CB LEU B 11 -0.535 -1.955 -2.710 1.00 0.00 C ATOM 466 CG LEU B 11 -1.250 -1.024 -1.714 1.00 0.00 C ATOM 467 CD1 LEU B 11 -0.489 0.293 -1.519 1.00 0.00 C ATOM 468 CD2 LEU B 11 -2.656 -0.752 -2.266 1.00 0.00 C ATOM 0 H LEU B 11 0.698 -3.288 -4.187 1.00 0.00 H new ATOM 0 HA LEU B 11 1.524 -1.377 -2.281 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -0.575 -1.497 -3.698 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.094 -2.889 -2.769 1.00 0.00 H new ATOM 0 HG LEU B 11 -1.300 -1.503 -0.736 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -1.026 0.922 -0.809 1.00 0.00 H new ATOM 0 HD12 LEU B 11 0.509 0.083 -1.135 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -0.408 0.812 -2.474 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -3.194 -0.093 -1.584 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -2.577 -0.276 -3.243 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -3.197 -1.693 -2.363 1.00 0.00 H new ATOM 480 N VAL B 12 1.006 -4.314 -0.961 1.00 0.00 N ATOM 481 CA VAL B 12 1.269 -5.109 0.260 1.00 0.00 C ATOM 482 C VAL B 12 2.752 -5.053 0.629 1.00 0.00 C ATOM 483 O VAL B 12 3.093 -4.928 1.803 1.00 0.00 O ATOM 484 CB VAL B 12 0.860 -6.595 0.065 1.00 0.00 C ATOM 485 CG1 VAL B 12 1.182 -7.503 1.267 1.00 0.00 C ATOM 486 CG2 VAL B 12 -0.637 -6.723 -0.255 1.00 0.00 C ATOM 0 H VAL B 12 0.742 -4.886 -1.763 1.00 0.00 H new ATOM 0 HA VAL B 12 0.671 -4.676 1.062 1.00 0.00 H new ATOM 0 HB VAL B 12 1.465 -6.937 -0.775 1.00 0.00 H new ATOM 0 HG11 VAL B 12 0.865 -8.523 1.048 1.00 0.00 H new ATOM 0 HG12 VAL B 12 2.255 -7.490 1.456 1.00 0.00 H new ATOM 0 HG13 VAL B 12 0.654 -7.140 2.149 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -0.892 -7.775 -0.386 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -1.221 -6.307 0.566 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -0.861 -6.178 -1.172 1.00 0.00 H new ATOM 496 N GLU B 13 3.623 -5.123 -0.380 1.00 0.00 N ATOM 497 CA GLU B 13 5.079 -5.054 -0.228 1.00 0.00 C ATOM 498 C GLU B 13 5.513 -3.645 0.204 1.00 0.00 C ATOM 499 O GLU B 13 6.310 -3.495 1.128 1.00 0.00 O ATOM 500 CB GLU B 13 5.793 -5.450 -1.537 1.00 0.00 C ATOM 501 CG GLU B 13 5.220 -6.711 -2.199 1.00 0.00 C ATOM 502 CD GLU B 13 6.174 -7.252 -3.274 1.00 0.00 C ATOM 503 OE1 GLU B 13 6.092 -6.803 -4.442 1.00 0.00 O ATOM 504 OE2 GLU B 13 7.008 -8.135 -2.960 1.00 0.00 O1- ATOM 0 H GLU B 13 3.328 -5.232 -1.350 1.00 0.00 H new ATOM 0 HA GLU B 13 5.366 -5.763 0.548 1.00 0.00 H new ATOM 0 HB2 GLU B 13 5.728 -4.620 -2.241 1.00 0.00 H new ATOM 0 HB3 GLU B 13 6.851 -5.609 -1.329 1.00 0.00 H new ATOM 0 HG2 GLU B 13 5.048 -7.477 -1.442 1.00 0.00 H new ATOM 0 HG3 GLU B 13 4.253 -6.483 -2.648 1.00 0.00 H new ATOM 511 N ALA B 14 4.941 -2.608 -0.418 1.00 0.00 N ATOM 512 CA ALA B 14 5.165 -1.210 -0.066 1.00 0.00 C ATOM 513 C ALA B 14 4.710 -0.923 1.369 1.00 0.00 C ATOM 514 O ALA B 14 5.501 -0.433 2.178 1.00 0.00 O ATOM 515 CB ALA B 14 4.421 -0.330 -1.075 1.00 0.00 C ATOM 0 H ALA B 14 4.295 -2.725 -1.198 1.00 0.00 H new ATOM 0 HA ALA B 14 6.231 -0.986 -0.107 1.00 0.00 H new ATOM 0 HB1 ALA B 14 4.577 0.720 -0.827 1.00 0.00 H new ATOM 0 HB2 ALA B 14 4.800 -0.526 -2.078 1.00 0.00 H new ATOM 0 HB3 ALA B 14 3.355 -0.556 -1.039 1.00 0.00 H new ATOM 521 N LEU B 15 3.463 -1.281 1.707 1.00 0.00 N ATOM 522 CA LEU B 15 2.948 -1.150 3.067 1.00 0.00 C ATOM 523 C LEU B 15 3.852 -1.874 4.061 1.00 0.00 C ATOM 524 O LEU B 15 4.274 -1.255 5.026 1.00 0.00 O ATOM 525 CB LEU B 15 1.494 -1.637 3.168 1.00 0.00 C ATOM 526 CG LEU B 15 0.431 -0.642 2.681 1.00 0.00 C ATOM 527 CD1 LEU B 15 -0.911 -1.364 2.553 1.00 0.00 C ATOM 528 CD2 LEU B 15 0.270 0.534 3.653 1.00 0.00 C ATOM 0 H LEU B 15 2.790 -1.667 1.045 1.00 0.00 H new ATOM 0 HA LEU B 15 2.949 -0.091 3.325 1.00 0.00 H new ATOM 0 HB2 LEU B 15 1.396 -2.558 2.593 1.00 0.00 H new ATOM 0 HB3 LEU B 15 1.284 -1.887 4.208 1.00 0.00 H new ATOM 0 HG LEU B 15 0.754 -0.249 1.717 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -1.670 -0.662 2.207 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -0.818 -2.180 1.836 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -1.203 -1.765 3.524 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -0.491 1.217 3.275 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -0.033 0.159 4.631 1.00 0.00 H new ATOM 0 HD23 LEU B 15 1.219 1.063 3.745 1.00 0.00 H new ATOM 540 N TYR B 16 4.254 -3.124 3.815 1.00 0.00 N ATOM 541 CA TYR B 16 5.191 -3.828 4.696 1.00 0.00 C ATOM 542 C TYR B 16 6.535 -3.085 4.867 1.00 0.00 C ATOM 543 O TYR B 16 7.041 -2.993 5.987 1.00 0.00 O ATOM 544 CB TYR B 16 5.413 -5.259 4.189 1.00 0.00 C ATOM 545 CG TYR B 16 6.549 -5.941 4.925 1.00 0.00 C ATOM 546 CD1 TYR B 16 6.379 -6.333 6.267 1.00 0.00 C ATOM 547 CD2 TYR B 16 7.818 -6.029 4.320 1.00 0.00 C ATOM 548 CE1 TYR B 16 7.477 -6.809 7.008 1.00 0.00 C ATOM 549 CE2 TYR B 16 8.921 -6.500 5.056 1.00 0.00 C ATOM 550 CZ TYR B 16 8.754 -6.893 6.405 1.00 0.00 C ATOM 551 OH TYR B 16 9.817 -7.333 7.133 1.00 0.00 O ATOM 0 H TYR B 16 3.945 -3.671 3.011 1.00 0.00 H new ATOM 0 HA TYR B 16 4.738 -3.862 5.687 1.00 0.00 H new ATOM 0 HB2 TYR B 16 4.498 -5.837 4.316 1.00 0.00 H new ATOM 0 HB3 TYR B 16 5.631 -5.238 3.121 1.00 0.00 H new ATOM 0 HD1 TYR B 16 5.405 -6.268 6.728 1.00 0.00 H new ATOM 0 HD2 TYR B 16 7.945 -5.734 3.289 1.00 0.00 H new ATOM 0 HE1 TYR B 16 7.345 -7.110 8.037 1.00 0.00 H new ATOM 0 HE2 TYR B 16 9.894 -6.561 4.592 1.00 0.00 H new ATOM 0 HH TYR B 16 10.620 -7.332 6.572 1.00 0.00 H new ATOM 561 N LEU B 17 7.104 -2.517 3.797 1.00 0.00 N ATOM 562 CA LEU B 17 8.374 -1.780 3.865 1.00 0.00 C ATOM 563 C LEU B 17 8.243 -0.443 4.618 1.00 0.00 C ATOM 564 O LEU B 17 9.191 -0.033 5.290 1.00 0.00 O ATOM 565 CB LEU B 17 8.930 -1.594 2.442 1.00 0.00 C ATOM 566 CG LEU B 17 9.490 -2.884 1.808 1.00 0.00 C ATOM 567 CD1 LEU B 17 9.766 -2.631 0.321 1.00 0.00 C ATOM 568 CD2 LEU B 17 10.782 -3.362 2.491 1.00 0.00 C ATOM 0 H LEU B 17 6.699 -2.554 2.861 1.00 0.00 H new ATOM 0 HA LEU B 17 9.083 -2.369 4.447 1.00 0.00 H new ATOM 0 HB2 LEU B 17 8.138 -1.203 1.803 1.00 0.00 H new ATOM 0 HB3 LEU B 17 9.719 -0.843 2.468 1.00 0.00 H new ATOM 0 HG LEU B 17 8.744 -3.668 1.938 1.00 0.00 H new ATOM 0 HD11 LEU B 17 10.162 -3.538 -0.135 1.00 0.00 H new ATOM 0 HD12 LEU B 17 8.839 -2.349 -0.178 1.00 0.00 H new ATOM 0 HD13 LEU B 17 10.493 -1.826 0.218 1.00 0.00 H new ATOM 0 HD21 LEU B 17 11.134 -4.273 2.007 1.00 0.00 H new ATOM 0 HD22 LEU B 17 11.545 -2.588 2.408 1.00 0.00 H new ATOM 0 HD23 LEU B 17 10.584 -3.564 3.544 1.00 0.00 H new ATOM 580 N VAL B 18 7.077 0.206 4.564 1.00 0.00 N ATOM 581 CA VAL B 18 6.743 1.405 5.365 1.00 0.00 C ATOM 582 C VAL B 18 6.508 1.041 6.838 1.00 0.00 C ATOM 583 O VAL B 18 7.137 1.594 7.739 1.00 0.00 O ATOM 584 CB VAL B 18 5.476 2.092 4.807 1.00 0.00 C ATOM 585 CG1 VAL B 18 4.990 3.278 5.658 1.00 0.00 C ATOM 586 CG2 VAL B 18 5.754 2.630 3.394 1.00 0.00 C ATOM 0 H VAL B 18 6.316 -0.088 3.951 1.00 0.00 H new ATOM 0 HA VAL B 18 7.590 2.088 5.300 1.00 0.00 H new ATOM 0 HB VAL B 18 4.701 1.326 4.813 1.00 0.00 H new ATOM 0 HG11 VAL B 18 4.098 3.710 5.205 1.00 0.00 H new ATOM 0 HG12 VAL B 18 4.754 2.931 6.664 1.00 0.00 H new ATOM 0 HG13 VAL B 18 5.773 4.034 5.709 1.00 0.00 H new ATOM 0 HG21 VAL B 18 4.857 3.113 3.006 1.00 0.00 H new ATOM 0 HG22 VAL B 18 6.568 3.354 3.434 1.00 0.00 H new ATOM 0 HG23 VAL B 18 6.034 1.805 2.739 1.00 0.00 H new ATOM 596 N CYS B 19 5.577 0.116 7.071 1.00 0.00 N ATOM 597 CA CYS B 19 5.022 -0.256 8.374 1.00 0.00 C ATOM 598 C CYS B 19 5.942 -1.132 9.240 1.00 0.00 C ATOM 599 O CYS B 19 5.786 -1.163 10.462 1.00 0.00 O ATOM 600 CB CYS B 19 3.722 -1.017 8.083 1.00 0.00 C ATOM 601 SG CYS B 19 2.399 -0.086 7.259 1.00 0.00 S ATOM 0 H CYS B 19 5.165 -0.426 6.311 1.00 0.00 H new ATOM 0 HA CYS B 19 4.876 0.655 8.954 1.00 0.00 H new ATOM 0 HB2 CYS B 19 3.965 -1.882 7.466 1.00 0.00 H new ATOM 0 HB3 CYS B 19 3.333 -1.399 9.027 1.00 0.00 H new ATOM 606 N GLY B 20 6.874 -1.865 8.623 1.00 0.00 N ATOM 607 CA GLY B 20 7.723 -2.858 9.286 1.00 0.00 C ATOM 608 C GLY B 20 6.964 -4.141 9.638 1.00 0.00 C ATOM 609 O GLY B 20 5.854 -4.383 9.159 1.00 0.00 O ATOM 0 H GLY B 20 7.063 -1.782 7.624 1.00 0.00 H new ATOM 0 HA2 GLY B 20 8.563 -3.104 8.637 1.00 0.00 H new ATOM 0 HA3 GLY B 20 8.139 -2.425 10.196 1.00 0.00 H new ATOM 613 N GLU B 21 7.551 -4.950 10.525 1.00 0.00 N ATOM 614 CA GLU B 21 6.954 -6.195 11.037 1.00 0.00 C ATOM 615 C GLU B 21 5.675 -5.994 11.882 1.00 0.00 C ATOM 616 O GLU B 21 4.975 -6.967 12.174 1.00 0.00 O ATOM 617 CB GLU B 21 8.007 -7.073 11.739 1.00 0.00 C ATOM 618 CG GLU B 21 8.922 -6.367 12.744 1.00 0.00 C ATOM 619 CD GLU B 21 8.163 -5.748 13.923 1.00 0.00 C ATOM 620 OE1 GLU B 21 7.848 -6.469 14.899 1.00 0.00 O ATOM 621 OE2 GLU B 21 7.895 -4.526 13.879 1.00 0.00 O1- ATOM 0 H GLU B 21 8.473 -4.757 10.917 1.00 0.00 H new ATOM 0 HA GLU B 21 6.603 -6.738 10.160 1.00 0.00 H new ATOM 0 HB2 GLU B 21 7.489 -7.880 12.257 1.00 0.00 H new ATOM 0 HB3 GLU B 21 8.631 -7.535 10.974 1.00 0.00 H new ATOM 0 HG2 GLU B 21 9.651 -7.082 13.125 1.00 0.00 H new ATOM 0 HG3 GLU B 21 9.481 -5.585 12.230 1.00 0.00 H new ATOM 628 N ARG B 22 5.316 -4.743 12.212 1.00 0.00 N ATOM 629 CA ARG B 22 4.007 -4.383 12.780 1.00 0.00 C ATOM 630 C ARG B 22 2.854 -4.686 11.806 1.00 0.00 C ATOM 631 O ARG B 22 1.749 -5.023 12.242 1.00 0.00 O ATOM 632 CB ARG B 22 3.968 -2.887 13.147 1.00 0.00 C ATOM 633 CG ARG B 22 5.033 -2.404 14.147 1.00 0.00 C ATOM 634 CD ARG B 22 5.061 -3.222 15.448 1.00 0.00 C ATOM 635 NE ARG B 22 5.671 -2.464 16.557 1.00 0.00 N ATOM 636 CZ ARG B 22 6.965 -2.294 16.807 1.00 0.00 C ATOM 637 NH1 ARG B 22 7.911 -2.823 16.063 1.00 0.00 N1+ ATOM 638 NH2 ARG B 22 7.330 -1.563 17.839 1.00 0.00 N ATOM 0 H ARG B 22 5.936 -3.942 12.090 1.00 0.00 H new ATOM 0 HA ARG B 22 3.875 -4.990 13.675 1.00 0.00 H new ATOM 0 HB2 ARG B 22 4.071 -2.307 12.230 1.00 0.00 H new ATOM 0 HB3 ARG B 22 2.984 -2.661 13.558 1.00 0.00 H new ATOM 0 HG2 ARG B 22 6.014 -2.453 13.674 1.00 0.00 H new ATOM 0 HG3 ARG B 22 4.847 -1.357 14.388 1.00 0.00 H new ATOM 0 HD2 ARG B 22 4.045 -3.509 15.719 1.00 0.00 H new ATOM 0 HD3 ARG B 22 5.620 -4.144 15.286 1.00 0.00 H new ATOM 0 HE ARG B 22 5.024 -2.018 17.208 1.00 0.00 H new ATOM 0 HH11 ARG B 22 7.665 -3.392 15.253 1.00 0.00 H new ATOM 0 HH12 ARG B 22 8.891 -2.664 16.295 1.00 0.00 H new ATOM 0 HH21 ARG B 22 6.623 -1.135 18.436 1.00 0.00 H new ATOM 0 HH22 ARG B 22 8.320 -1.425 18.042 1.00 0.00 H new ATOM 652 N GLY B 23 3.105 -4.577 10.494 1.00 0.00 N ATOM 653 CA GLY B 23 2.156 -4.893 9.423 1.00 0.00 C ATOM 654 C GLY B 23 1.088 -3.822 9.192 1.00 0.00 C ATOM 655 O GLY B 23 1.179 -2.688 9.667 1.00 0.00 O ATOM 0 H GLY B 23 4.006 -4.255 10.139 1.00 0.00 H new ATOM 0 HA2 GLY B 23 2.709 -5.044 8.496 1.00 0.00 H new ATOM 0 HA3 GLY B 23 1.663 -5.837 9.657 1.00 0.00 H new ATOM 659 N HIS B 24 0.065 -4.210 8.437 1.00 0.00 N ATOM 660 CA HIS B 24 -1.033 -3.364 7.957 1.00 0.00 C ATOM 661 C HIS B 24 -2.342 -4.163 7.783 1.00 0.00 C ATOM 662 O HIS B 24 -2.323 -5.392 7.661 1.00 0.00 O ATOM 663 CB HIS B 24 -0.598 -2.712 6.636 1.00 0.00 C ATOM 664 CG HIS B 24 -0.133 -3.697 5.596 1.00 0.00 C ATOM 665 ND1 HIS B 24 -0.941 -4.290 4.624 1.00 0.00 N ATOM 666 CD2 HIS B 24 1.168 -4.051 5.379 1.00 0.00 C ATOM 667 CE1 HIS B 24 -0.097 -4.967 3.828 1.00 0.00 C ATOM 668 NE2 HIS B 24 1.172 -4.857 4.263 1.00 0.00 N ATOM 0 H HIS B 24 -0.029 -5.176 8.124 1.00 0.00 H new ATOM 0 HA HIS B 24 -1.244 -2.594 8.699 1.00 0.00 H new ATOM 0 HB2 HIS B 24 -1.433 -2.139 6.232 1.00 0.00 H new ATOM 0 HB3 HIS B 24 0.206 -2.005 6.838 1.00 0.00 H new ATOM 0 HD2 HIS B 24 2.025 -3.757 5.967 1.00 0.00 H new ATOM 0 HE1 HIS B 24 -0.397 -5.526 2.954 1.00 0.00 H new ATOM 0 HE2 HIS B 24 1.991 -5.293 3.841 1.00 0.00 H new ATOM 676 N PHE B 25 -3.480 -3.461 7.763 1.00 0.00 N ATOM 677 CA PHE B 25 -4.816 -4.066 7.676 1.00 0.00 C ATOM 678 C PHE B 25 -5.322 -4.283 6.236 1.00 0.00 C ATOM 679 O PHE B 25 -6.361 -4.917 6.047 1.00 0.00 O ATOM 680 CB PHE B 25 -5.795 -3.221 8.510 1.00 0.00 C ATOM 681 CG PHE B 25 -5.856 -1.741 8.167 1.00 0.00 C ATOM 682 CD1 PHE B 25 -6.436 -1.308 6.959 1.00 0.00 C ATOM 683 CD2 PHE B 25 -5.342 -0.792 9.071 1.00 0.00 C ATOM 684 CE1 PHE B 25 -6.499 0.063 6.656 1.00 0.00 C ATOM 685 CE2 PHE B 25 -5.429 0.581 8.780 1.00 0.00 C ATOM 686 CZ PHE B 25 -6.021 1.009 7.579 1.00 0.00 C ATOM 0 H PHE B 25 -3.501 -2.442 7.807 1.00 0.00 H new ATOM 0 HA PHE B 25 -4.748 -5.074 8.085 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -6.794 -3.641 8.397 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -5.525 -3.319 9.561 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -6.834 -2.032 6.263 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -4.880 -1.119 9.990 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -6.915 0.389 5.714 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -5.041 1.307 9.479 1.00 0.00 H new ATOM 0 HZ PHE B 25 -6.108 2.064 7.366 1.00 0.00 H new ATOM 696 N TYR B 26 -4.622 -3.770 5.215 1.00 0.00 N ATOM 697 CA TYR B 26 -5.054 -3.860 3.811 1.00 0.00 C ATOM 698 C TYR B 26 -5.127 -5.306 3.279 1.00 0.00 C ATOM 699 O TYR B 26 -6.053 -5.608 2.522 1.00 0.00 O ATOM 700 CB TYR B 26 -4.114 -3.012 2.936 1.00 0.00 C ATOM 701 CG TYR B 26 -4.211 -3.288 1.442 1.00 0.00 C ATOM 702 CD1 TYR B 26 -5.449 -3.184 0.774 1.00 0.00 C ATOM 703 CD2 TYR B 26 -3.077 -3.733 0.732 1.00 0.00 C ATOM 704 CE1 TYR B 26 -5.559 -3.550 -0.581 1.00 0.00 C ATOM 705 CE2 TYR B 26 -3.170 -4.054 -0.634 1.00 0.00 C ATOM 706 CZ TYR B 26 -4.418 -3.975 -1.295 1.00 0.00 C ATOM 707 OH TYR B 26 -4.526 -4.312 -2.610 1.00 0.00 O ATOM 0 H TYR B 26 -3.737 -3.279 5.339 1.00 0.00 H new ATOM 0 HA TYR B 26 -6.072 -3.474 3.763 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -4.330 -1.958 3.111 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -3.087 -3.185 3.257 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -6.317 -2.822 1.305 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -2.129 -3.828 1.241 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -6.518 -3.505 -1.075 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -2.289 -4.361 -1.178 1.00 0.00 H new ATOM 0 HH TYR B 26 -3.648 -4.581 -2.952 1.00 0.00 H new ATOM 717 N THR B 27 -4.161 -6.159 3.670 1.00 0.00 N ATOM 718 CA THR B 27 -3.877 -7.534 3.187 1.00 0.00 C ATOM 719 C THR B 27 -5.041 -8.166 2.386 1.00 0.00 C ATOM 720 O THR B 27 -5.981 -8.680 3.004 1.00 0.00 O ATOM 721 CB THR B 27 -3.431 -8.438 4.348 1.00 0.00 C ATOM 722 OG1 THR B 27 -4.343 -8.351 5.424 1.00 0.00 O ATOM 723 CG2 THR B 27 -2.048 -8.038 4.872 1.00 0.00 C ATOM 0 H THR B 27 -3.499 -5.884 4.395 1.00 0.00 H new ATOM 0 HA THR B 27 -3.054 -7.446 2.478 1.00 0.00 H new ATOM 0 HB THR B 27 -3.394 -9.455 3.959 1.00 0.00 H new ATOM 0 HG1 THR B 27 -5.258 -8.436 5.085 1.00 0.00 H new ATOM 0 HG21 THR B 27 -1.765 -8.698 5.692 1.00 0.00 H new ATOM 0 HG22 THR B 27 -1.316 -8.122 4.069 1.00 0.00 H new ATOM 0 HG23 THR B 27 -2.078 -7.008 5.229 1.00 0.00 H new ATOM 731 N PRO B 28 -5.023 -8.083 1.036 1.00 0.00 N ATOM 732 CA PRO B 28 -6.193 -8.316 0.193 1.00 0.00 C ATOM 733 C PRO B 28 -6.545 -9.804 0.084 1.00 0.00 C ATOM 734 O PRO B 28 -5.688 -10.677 0.233 1.00 0.00 O ATOM 735 CB PRO B 28 -5.845 -7.725 -1.178 1.00 0.00 C ATOM 736 CG PRO B 28 -4.325 -7.841 -1.235 1.00 0.00 C ATOM 737 CD PRO B 28 -3.920 -7.606 0.217 1.00 0.00 C ATOM 0 HA PRO B 28 -7.077 -7.845 0.623 1.00 0.00 H new ATOM 0 HB2 PRO B 28 -6.321 -8.279 -1.987 1.00 0.00 H new ATOM 0 HB3 PRO B 28 -6.173 -6.689 -1.264 1.00 0.00 H new ATOM 0 HG2 PRO B 28 -4.006 -8.820 -1.592 1.00 0.00 H new ATOM 0 HG3 PRO B 28 -3.886 -7.100 -1.903 1.00 0.00 H new ATOM 0 HD2 PRO B 28 -3.001 -8.141 0.455 1.00 0.00 H new ATOM 0 HD3 PRO B 28 -3.730 -6.549 0.400 1.00 0.00 H new ATOM 745 N LYS B 29 -7.812 -10.094 -0.229 1.00 0.00 N ATOM 746 CA LYS B 29 -8.291 -11.455 -0.493 1.00 0.00 C ATOM 747 C LYS B 29 -7.752 -11.992 -1.839 1.00 0.00 C ATOM 748 O LYS B 29 -7.969 -11.385 -2.895 1.00 0.00 O ATOM 749 CB LYS B 29 -9.829 -11.458 -0.426 1.00 0.00 C ATOM 750 CG LYS B 29 -10.420 -12.872 -0.556 1.00 0.00 C ATOM 751 CD LYS B 29 -11.950 -12.842 -0.416 1.00 0.00 C ATOM 752 CE LYS B 29 -12.589 -14.221 -0.641 1.00 0.00 C ATOM 753 NZ LYS B 29 -12.260 -15.192 0.437 1.00 0.00 N1+ ATOM 0 H LYS B 29 -8.541 -9.384 -0.307 1.00 0.00 H new ATOM 0 HA LYS B 29 -7.910 -12.136 0.268 1.00 0.00 H new ATOM 0 HB2 LYS B 29 -10.149 -11.019 0.519 1.00 0.00 H new ATOM 0 HB3 LYS B 29 -10.226 -10.827 -1.221 1.00 0.00 H new ATOM 0 HG2 LYS B 29 -10.148 -13.297 -1.522 1.00 0.00 H new ATOM 0 HG3 LYS B 29 -9.993 -13.521 0.209 1.00 0.00 H new ATOM 0 HD2 LYS B 29 -12.214 -12.481 0.578 1.00 0.00 H new ATOM 0 HD3 LYS B 29 -12.363 -12.132 -1.133 1.00 0.00 H new ATOM 0 HE2 LYS B 29 -13.671 -14.109 -0.705 1.00 0.00 H new ATOM 0 HE3 LYS B 29 -12.253 -14.620 -1.598 1.00 0.00 H new ATOM 0 HZ1 LYS B 29 -12.717 -16.104 0.234 1.00 0.00 H new ATOM 0 HZ2 LYS B 29 -11.229 -15.324 0.483 1.00 0.00 H new ATOM 0 HZ3 LYS B 29 -12.604 -14.828 1.349 1.00 0.00 H new ATOM 767 N THR B 30 -7.062 -13.136 -1.795 1.00 0.00 N ATOM 768 CA THR B 30 -6.506 -13.860 -2.961 1.00 0.00 C ATOM 769 C THR B 30 -7.575 -14.577 -3.791 1.00 0.00 C ATOM 770 O THR B 30 -8.432 -15.279 -3.207 1.00 0.00 O ATOM 771 CB THR B 30 -5.430 -14.864 -2.531 1.00 0.00 C ATOM 772 OG1 THR B 30 -5.886 -15.649 -1.446 1.00 0.00 O ATOM 773 CG2 THR B 30 -4.149 -14.150 -2.089 1.00 0.00 C ATOM 774 OXT THR B 30 -7.548 -14.440 -5.035 1.00 0.00 O1- ATOM 0 H THR B 30 -6.863 -13.609 -0.913 1.00 0.00 H new ATOM 0 HA THR B 30 -6.058 -13.095 -3.595 1.00 0.00 H new ATOM 0 HB THR B 30 -5.221 -15.495 -3.395 1.00 0.00 H new ATOM 0 HG1 THR B 30 -5.187 -16.285 -1.186 1.00 0.00 H new ATOM 0 HG21 THR B 30 -3.405 -14.889 -1.790 1.00 0.00 H new ATOM 0 HG22 THR B 30 -3.759 -13.557 -2.916 1.00 0.00 H new ATOM 0 HG23 THR B 30 -4.370 -13.496 -1.246 1.00 0.00 H new TER 782 THR B 30