USER MOD reduce.3.24.130724 H: found=0, std=0, add=419, rem=0, adj=17 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 46 HIS :FLIP no HD1:sc= -1.06 F(o=-4,f=-1.3) USER MOD Set 1.2: A 47 HIS : no HD1:sc= -0.284 X(o=-1.3,f=-1.6) USER MOD Set 2.1: A 39 HIS :FLIP no HE2:sc= -0.207 X(o=-0.53,f=-0.22) USER MOD Set 2.2: A 40 HIS :FLIP no HD1:sc= -0.01 X(o=-0.64,f=-0.22) USER MOD Set 3.1: A 7 SER OG : rot 164:sc= 2.49 USER MOD Set 3.2: A 12 THR OG1 : rot 32:sc= 1.51 USER MOD Set 4.1: A 11 ASN : amide:sc= -1.64 X(o=-1.9,f=-1.6!) USER MOD Set 4.2: A 28 SER OG : rot 33:sc= -0.263 USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 HIS : no HD1:sc= -0.0892 X(o=-0.089,f=-0.0088) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot -66:sc= 1.41 USER MOD Single : A 17 LYS NZ :NH3+ -154:sc= -0.145 (180deg=-0.695) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= -2.15! C(o=-2.2!,f=-2.6!) USER MOD Single : A 22 HIS : no HE2:sc= -0.41 X(o=-0.41,f=-0.73) USER MOD Single : A 25 ASN :FLIP amide:sc= 0 F(o=-1.8!,f=0) USER MOD Single : A 31 ASN :FLIP amide:sc= -0.405 F(o=-1.3,f=-0.41) USER MOD Single : A 32 LYS NZ :NH3+ 166:sc=-0.00633 (180deg=-0.0984) 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 48 LYS NZ :NH3+ 170:sc= 0.133 (180deg=0.102) USER MOD Single : A 53 GLN : amide:sc= 0.417 K(o=0.42,f=-2.5!) USER MOD Single : A 54 THR OG1 : rot 180:sc= -0.924 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 0.799 -1.140 -1.974 1.00 20.25 N ATOM 2 CA LYS A 1 2.017 -0.339 -1.986 1.00 50.35 C ATOM 3 C LYS A 1 3.216 -1.164 -1.531 1.00 2.22 C ATOM 4 O LYS A 1 3.562 -1.175 -0.349 1.00 74.21 O ATOM 5 CB LYS A 1 1.855 0.887 -1.084 1.00 62.23 C ATOM 6 CG LYS A 1 2.851 1.995 -1.379 1.00 40.13 C ATOM 7 CD LYS A 1 2.595 3.219 -0.516 1.00 50.23 C ATOM 8 CE LYS A 1 1.680 4.213 -1.216 1.00 31.33 C ATOM 9 NZ LYS A 1 0.405 4.411 -0.472 1.00 71.23 N ATOM 0 H1 LYS A 1 -0.003 -0.557 -2.287 1.00 20.25 H new ATOM 0 H2 LYS A 1 0.910 -1.950 -2.617 1.00 20.25 H new ATOM 0 H3 LYS A 1 0.620 -1.485 -1.009 1.00 20.25 H new ATOM 0 HA LYS A 1 2.194 -0.008 -3.009 1.00 50.35 H new ATOM 0 HB2 LYS A 1 0.844 1.279 -1.196 1.00 62.23 H new ATOM 0 HB3 LYS A 1 1.964 0.579 -0.044 1.00 62.23 H new ATOM 0 HG2 LYS A 1 3.864 1.631 -1.205 1.00 40.13 H new ATOM 0 HG3 LYS A 1 2.788 2.271 -2.432 1.00 40.13 H new ATOM 0 HD2 LYS A 1 2.146 2.912 0.429 1.00 50.23 H new ATOM 0 HD3 LYS A 1 3.543 3.701 -0.276 1.00 50.23 H new ATOM 0 HE2 LYS A 1 2.193 5.169 -1.319 1.00 31.33 H new ATOM 0 HE3 LYS A 1 1.462 3.859 -2.223 1.00 31.33 H new ATOM 0 HZ1 LYS A 1 -0.191 5.095 -0.981 1.00 71.23 H new ATOM 0 HZ2 LYS A 1 -0.097 3.503 -0.396 1.00 71.23 H new ATOM 0 HZ3 LYS A 1 0.612 4.773 0.481 1.00 71.23 H new ATOM 23 N PHE A 2 3.848 -1.852 -2.476 1.00 24.14 N ATOM 24 CA PHE A 2 5.010 -2.680 -2.171 1.00 12.32 C ATOM 25 C PHE A 2 6.302 -1.887 -2.342 1.00 24.03 C ATOM 26 O PHE A 2 6.285 -0.737 -2.777 1.00 50.43 O ATOM 27 CB PHE A 2 5.033 -3.915 -3.073 1.00 31.30 C ATOM 28 CG PHE A 2 5.517 -3.631 -4.466 1.00 73.32 C ATOM 29 CD1 PHE A 2 4.620 -3.323 -5.476 1.00 14.31 C ATOM 30 CD2 PHE A 2 6.869 -3.674 -4.766 1.00 52.43 C ATOM 31 CE1 PHE A 2 5.061 -3.060 -6.759 1.00 65.41 C ATOM 32 CE2 PHE A 2 7.317 -3.412 -6.047 1.00 55.14 C ATOM 33 CZ PHE A 2 6.412 -3.106 -7.045 1.00 72.23 C ATOM 0 H PHE A 2 3.576 -1.853 -3.459 1.00 24.14 H new ATOM 0 HA PHE A 2 4.935 -2.999 -1.132 1.00 12.32 H new ATOM 0 HB2 PHE A 2 5.674 -4.673 -2.622 1.00 31.30 H new ATOM 0 HB3 PHE A 2 4.029 -4.336 -3.125 1.00 31.30 H new ATOM 0 HD1 PHE A 2 3.563 -3.288 -5.258 1.00 14.31 H new ATOM 0 HD2 PHE A 2 7.581 -3.915 -3.990 1.00 52.43 H new ATOM 0 HE1 PHE A 2 4.351 -2.819 -7.536 1.00 65.41 H new ATOM 0 HE2 PHE A 2 8.374 -3.446 -6.268 1.00 55.14 H new ATOM 0 HZ PHE A 2 6.760 -2.903 -8.047 1.00 72.23 H new ATOM 43 N GLY A 3 7.423 -2.512 -1.994 1.00 64.14 N ATOM 44 CA GLY A 3 8.709 -1.851 -2.115 1.00 45.25 C ATOM 45 C GLY A 3 9.843 -2.827 -2.359 1.00 71.40 C ATOM 46 O GLY A 3 9.891 -3.897 -1.753 1.00 72.24 O ATOM 0 H GLY A 3 7.463 -3.464 -1.631 1.00 64.14 H new ATOM 0 HA2 GLY A 3 8.669 -1.133 -2.934 1.00 45.25 H new ATOM 0 HA3 GLY A 3 8.910 -1.285 -1.205 1.00 45.25 H new ATOM 50 N GLY A 4 10.758 -2.459 -3.251 1.00 21.43 N ATOM 51 CA GLY A 4 11.883 -3.323 -3.559 1.00 1.14 C ATOM 52 C GLY A 4 13.209 -2.589 -3.506 1.00 34.44 C ATOM 53 O GLY A 4 13.257 -1.406 -3.170 1.00 70.52 O ATOM 0 H GLY A 4 10.740 -1.578 -3.766 1.00 21.43 H new ATOM 0 HA2 GLY A 4 11.903 -4.154 -2.854 1.00 1.14 H new ATOM 0 HA3 GLY A 4 11.747 -3.751 -4.552 1.00 1.14 H new ATOM 57 N GLU A 5 14.287 -3.294 -3.836 1.00 54.40 N ATOM 58 CA GLU A 5 15.619 -2.701 -3.822 1.00 20.33 C ATOM 59 C GLU A 5 16.269 -2.791 -5.199 1.00 40.24 C ATOM 60 O GLU A 5 15.954 -3.680 -5.991 1.00 13.12 O ATOM 61 CB GLU A 5 16.500 -3.399 -2.784 1.00 23.14 C ATOM 62 CG GLU A 5 15.813 -3.611 -1.445 1.00 72.23 C ATOM 63 CD GLU A 5 15.455 -5.064 -1.197 1.00 3.33 C ATOM 64 OE1 GLU A 5 14.791 -5.667 -2.065 1.00 62.53 O ATOM 65 OE2 GLU A 5 15.839 -5.596 -0.135 1.00 30.44 O ATOM 0 H GLU A 5 14.264 -4.275 -4.116 1.00 54.40 H new ATOM 0 HA GLU A 5 15.518 -1.649 -3.555 1.00 20.33 H new ATOM 0 HB2 GLU A 5 16.815 -4.365 -3.178 1.00 23.14 H new ATOM 0 HB3 GLU A 5 17.403 -2.808 -2.630 1.00 23.14 H new ATOM 0 HG2 GLU A 5 16.466 -3.260 -0.646 1.00 72.23 H new ATOM 0 HG3 GLU A 5 14.907 -3.006 -1.405 1.00 72.23 H new ATOM 72 N CYS A 6 17.178 -1.863 -5.480 1.00 0.15 N ATOM 73 CA CYS A 6 17.873 -1.834 -6.761 1.00 33.41 C ATOM 74 C CYS A 6 19.380 -1.967 -6.565 1.00 63.24 C ATOM 75 O CYS A 6 19.947 -1.407 -5.627 1.00 52.53 O ATOM 76 CB CYS A 6 17.557 -0.537 -7.507 1.00 55.05 C ATOM 77 SG CYS A 6 18.134 -0.514 -9.235 1.00 50.41 S ATOM 0 H CYS A 6 17.451 -1.120 -4.836 1.00 0.15 H new ATOM 0 HA CYS A 6 17.525 -2.680 -7.354 1.00 33.41 H new ATOM 0 HB2 CYS A 6 16.479 -0.376 -7.493 1.00 55.05 H new ATOM 0 HB3 CYS A 6 18.011 0.297 -6.972 1.00 55.05 H new ATOM 82 N SER A 7 20.024 -2.713 -7.458 1.00 12.20 N ATOM 83 CA SER A 7 21.465 -2.923 -7.382 1.00 51.52 C ATOM 84 C SER A 7 22.202 -1.975 -8.324 1.00 10.02 C ATOM 85 O SER A 7 21.632 -1.480 -9.297 1.00 71.11 O ATOM 86 CB SER A 7 21.809 -4.373 -7.727 1.00 43.32 C ATOM 87 OG SER A 7 20.643 -5.111 -8.048 1.00 23.41 O ATOM 0 H SER A 7 19.570 -3.182 -8.242 1.00 12.20 H new ATOM 0 HA SER A 7 21.785 -2.715 -6.361 1.00 51.52 H new ATOM 0 HB2 SER A 7 22.501 -4.395 -8.569 1.00 43.32 H new ATOM 0 HB3 SER A 7 22.318 -4.840 -6.884 1.00 43.32 H new ATOM 0 HG SER A 7 20.896 -5.938 -8.508 1.00 23.41 H new ATOM 93 N LEU A 8 23.473 -1.727 -8.027 1.00 52.31 N ATOM 94 CA LEU A 8 24.290 -0.838 -8.846 1.00 62.42 C ATOM 95 C LEU A 8 24.832 -1.571 -10.070 1.00 12.33 C ATOM 96 O LEU A 8 24.650 -1.127 -11.204 1.00 3.34 O ATOM 97 CB LEU A 8 25.448 -0.274 -8.022 1.00 2.25 C ATOM 98 CG LEU A 8 26.507 0.509 -8.799 1.00 62.41 C ATOM 99 CD1 LEU A 8 25.861 1.324 -9.908 1.00 40.03 C ATOM 100 CD2 LEU A 8 27.298 1.411 -7.863 1.00 63.41 C ATOM 0 H LEU A 8 23.960 -2.129 -7.226 1.00 52.31 H new ATOM 0 HA LEU A 8 23.660 -0.016 -9.186 1.00 62.42 H new ATOM 0 HB2 LEU A 8 25.036 0.378 -7.252 1.00 2.25 H new ATOM 0 HB3 LEU A 8 25.940 -1.101 -7.510 1.00 2.25 H new ATOM 0 HG LEU A 8 27.196 -0.203 -9.253 1.00 62.41 H new ATOM 0 HD11 LEU A 8 26.630 1.875 -10.450 1.00 40.03 H new ATOM 0 HD12 LEU A 8 25.341 0.656 -10.595 1.00 40.03 H new ATOM 0 HD13 LEU A 8 25.149 2.027 -9.476 1.00 40.03 H new ATOM 0 HD21 LEU A 8 28.047 1.960 -8.434 1.00 63.41 H new ATOM 0 HD22 LEU A 8 26.622 2.116 -7.379 1.00 63.41 H new ATOM 0 HD23 LEU A 8 27.793 0.804 -7.105 1.00 63.41 H new ATOM 112 N LYS A 9 25.496 -2.697 -9.833 1.00 3.43 N ATOM 113 CA LYS A 9 26.062 -3.494 -10.915 1.00 10.05 C ATOM 114 C LYS A 9 25.050 -4.515 -11.424 1.00 61.22 C ATOM 115 O LYS A 9 24.861 -4.668 -12.632 1.00 3.25 O ATOM 116 CB LYS A 9 27.329 -4.209 -10.440 1.00 42.21 C ATOM 117 CG LYS A 9 28.413 -3.264 -9.949 1.00 73.33 C ATOM 118 CD LYS A 9 28.660 -3.426 -8.459 1.00 12.33 C ATOM 119 CE LYS A 9 29.261 -2.166 -7.854 1.00 33.12 C ATOM 120 NZ LYS A 9 30.742 -2.131 -8.004 1.00 12.23 N ATOM 0 H LYS A 9 25.656 -3.079 -8.901 1.00 3.43 H new ATOM 0 HA LYS A 9 26.317 -2.821 -11.734 1.00 10.05 H new ATOM 0 HB2 LYS A 9 27.068 -4.898 -9.637 1.00 42.21 H new ATOM 0 HB3 LYS A 9 27.726 -4.810 -11.258 1.00 42.21 H new ATOM 0 HG2 LYS A 9 29.337 -3.454 -10.495 1.00 73.33 H new ATOM 0 HG3 LYS A 9 28.123 -2.235 -10.161 1.00 73.33 H new ATOM 0 HD2 LYS A 9 27.721 -3.660 -7.957 1.00 12.33 H new ATOM 0 HD3 LYS A 9 29.331 -4.268 -8.290 1.00 12.33 H new ATOM 0 HE2 LYS A 9 28.826 -1.289 -8.335 1.00 33.12 H new ATOM 0 HE3 LYS A 9 29.002 -2.111 -6.797 1.00 33.12 H new ATOM 0 HZ1 LYS A 9 31.113 -1.257 -7.579 1.00 12.23 H new ATOM 0 HZ2 LYS A 9 31.159 -2.954 -7.524 1.00 12.23 H new ATOM 0 HZ3 LYS A 9 30.989 -2.157 -9.014 1.00 12.23 H new ATOM 134 N HIS A 10 24.400 -5.212 -10.497 1.00 5.42 N ATOM 135 CA HIS A 10 23.406 -6.217 -10.853 1.00 33.20 C ATOM 136 C HIS A 10 22.018 -5.593 -10.964 1.00 70.03 C ATOM 137 O HIS A 10 21.006 -6.283 -10.851 1.00 72.03 O ATOM 138 CB HIS A 10 23.391 -7.340 -9.815 1.00 72.25 C ATOM 139 CG HIS A 10 24.743 -7.924 -9.545 1.00 64.14 C ATOM 140 ND1 HIS A 10 25.158 -9.133 -10.063 1.00 44.34 N ATOM 141 CD2 HIS A 10 25.778 -7.457 -8.808 1.00 30.41 C ATOM 142 CE1 HIS A 10 26.389 -9.385 -9.655 1.00 21.02 C ATOM 143 NE2 HIS A 10 26.788 -8.384 -8.892 1.00 4.51 N ATOM 0 H HIS A 10 24.544 -5.099 -9.494 1.00 5.42 H new ATOM 0 HA HIS A 10 23.677 -6.633 -11.823 1.00 33.20 H new ATOM 0 HB2 HIS A 10 22.977 -6.956 -8.882 1.00 72.25 H new ATOM 0 HB3 HIS A 10 22.724 -8.131 -10.158 1.00 72.25 H new ATOM 0 HD2 HIS A 10 25.805 -6.529 -8.257 1.00 30.41 H new ATOM 0 HE1 HIS A 10 26.970 -10.261 -9.903 1.00 21.02 H new ATOM 0 HE2 HIS A 10 27.699 -8.311 -8.438 1.00 4.51 H new ATOM 151 N ASN A 11 21.980 -4.283 -11.186 1.00 34.12 N ATOM 152 CA ASN A 11 20.716 -3.566 -11.311 1.00 10.21 C ATOM 153 C ASN A 11 19.545 -4.539 -11.404 1.00 72.10 C ATOM 154 O ASN A 11 19.098 -4.888 -12.497 1.00 54.22 O ATOM 155 CB ASN A 11 20.740 -2.660 -12.544 1.00 12.35 C ATOM 156 CG ASN A 11 20.849 -3.445 -13.836 1.00 55.13 C ATOM 157 OD1 ASN A 11 21.606 -4.411 -13.927 1.00 34.53 O ATOM 158 ND2 ASN A 11 20.090 -3.032 -14.845 1.00 1.50 N ATOM 0 H ASN A 11 22.809 -3.697 -11.283 1.00 34.12 H new ATOM 0 HA ASN A 11 20.585 -2.953 -10.420 1.00 10.21 H new ATOM 0 HB2 ASN A 11 19.833 -2.055 -12.565 1.00 12.35 H new ATOM 0 HB3 ASN A 11 21.581 -1.971 -12.469 1.00 12.35 H new ATOM 0 HD21 ASN A 11 20.121 -3.521 -15.740 1.00 1.50 H new ATOM 0 HD22 ASN A 11 19.477 -2.226 -14.725 1.00 1.50 H new ATOM 165 N THR A 12 19.051 -4.975 -10.249 1.00 40.30 N ATOM 166 CA THR A 12 17.933 -5.908 -10.199 1.00 54.23 C ATOM 167 C THR A 12 16.828 -5.394 -9.283 1.00 22.01 C ATOM 168 O THR A 12 17.057 -4.517 -8.449 1.00 31.30 O ATOM 169 CB THR A 12 18.382 -7.298 -9.713 1.00 24.42 C ATOM 170 OG1 THR A 12 19.447 -7.165 -8.764 1.00 52.12 O ATOM 171 CG2 THR A 12 18.842 -8.158 -10.881 1.00 1.22 C ATOM 0 H THR A 12 19.408 -4.696 -9.335 1.00 40.30 H new ATOM 0 HA THR A 12 17.548 -5.994 -11.215 1.00 54.23 H new ATOM 0 HB THR A 12 17.530 -7.784 -9.238 1.00 24.42 H new ATOM 0 HG1 THR A 12 19.335 -6.332 -8.261 1.00 52.12 H new ATOM 0 HG21 THR A 12 19.154 -9.135 -10.513 1.00 1.22 H new ATOM 0 HG22 THR A 12 18.021 -8.282 -11.587 1.00 1.22 H new ATOM 0 HG23 THR A 12 19.681 -7.674 -11.381 1.00 1.22 H new ATOM 179 N CYS A 13 15.630 -5.945 -9.442 1.00 34.32 N ATOM 180 CA CYS A 13 14.488 -5.543 -8.628 1.00 65.25 C ATOM 181 C CYS A 13 13.960 -6.720 -7.814 1.00 35.21 C ATOM 182 O CYS A 13 13.669 -7.786 -8.358 1.00 21.33 O ATOM 183 CB CYS A 13 13.376 -4.982 -9.516 1.00 13.22 C ATOM 184 SG CYS A 13 13.608 -3.237 -9.985 1.00 12.11 S ATOM 0 H CYS A 13 15.424 -6.672 -10.127 1.00 34.32 H new ATOM 0 HA CYS A 13 14.819 -4.767 -7.938 1.00 65.25 H new ATOM 0 HB2 CYS A 13 13.310 -5.585 -10.422 1.00 13.22 H new ATOM 0 HB3 CYS A 13 12.424 -5.084 -8.995 1.00 13.22 H new ATOM 189 N THR A 14 13.836 -6.519 -6.505 1.00 64.44 N ATOM 190 CA THR A 14 13.344 -7.563 -5.615 1.00 53.21 C ATOM 191 C THR A 14 12.239 -7.034 -4.707 1.00 72.54 C ATOM 192 O THR A 14 12.486 -6.207 -3.830 1.00 14.21 O ATOM 193 CB THR A 14 14.476 -8.139 -4.744 1.00 70.23 C ATOM 194 OG1 THR A 14 15.522 -8.652 -5.577 1.00 73.22 O ATOM 195 CG2 THR A 14 13.953 -9.245 -3.839 1.00 43.42 C ATOM 0 H THR A 14 14.070 -5.643 -6.038 1.00 64.44 H new ATOM 0 HA THR A 14 12.944 -8.355 -6.248 1.00 53.21 H new ATOM 0 HB THR A 14 14.869 -7.336 -4.120 1.00 70.23 H new ATOM 0 HG1 THR A 14 16.239 -9.015 -5.016 1.00 73.22 H new ATOM 0 HG21 THR A 14 14.770 -9.637 -3.233 1.00 43.42 H new ATOM 0 HG22 THR A 14 13.177 -8.845 -3.186 1.00 43.42 H new ATOM 0 HG23 THR A 14 13.536 -10.047 -4.448 1.00 43.42 H new ATOM 203 N TYR A 15 11.021 -7.518 -4.923 1.00 54.05 N ATOM 204 CA TYR A 15 9.877 -7.093 -4.125 1.00 51.43 C ATOM 205 C TYR A 15 9.084 -8.296 -3.626 1.00 34.25 C ATOM 206 O TYR A 15 9.169 -9.388 -4.189 1.00 32.45 O ATOM 207 CB TYR A 15 8.969 -6.174 -4.945 1.00 62.45 C ATOM 208 CG TYR A 15 8.330 -6.858 -6.133 1.00 62.11 C ATOM 209 CD1 TYR A 15 9.092 -7.249 -7.227 1.00 43.13 C ATOM 210 CD2 TYR A 15 6.965 -7.112 -6.162 1.00 34.34 C ATOM 211 CE1 TYR A 15 8.513 -7.873 -8.315 1.00 32.20 C ATOM 212 CE2 TYR A 15 6.377 -7.737 -7.244 1.00 71.43 C ATOM 213 CZ TYR A 15 7.155 -8.116 -8.318 1.00 40.35 C ATOM 214 OH TYR A 15 6.573 -8.737 -9.399 1.00 61.35 O ATOM 0 H TYR A 15 10.800 -8.205 -5.644 1.00 54.05 H new ATOM 0 HA TYR A 15 10.253 -6.545 -3.261 1.00 51.43 H new ATOM 0 HB2 TYR A 15 8.185 -5.780 -4.298 1.00 62.45 H new ATOM 0 HB3 TYR A 15 9.551 -5.322 -5.296 1.00 62.45 H new ATOM 0 HD1 TYR A 15 10.156 -7.062 -7.227 1.00 43.13 H new ATOM 0 HD2 TYR A 15 6.352 -6.815 -5.323 1.00 34.34 H new ATOM 0 HE1 TYR A 15 9.120 -8.169 -9.158 1.00 32.20 H new ATOM 0 HE2 TYR A 15 5.314 -7.928 -7.249 1.00 71.43 H new ATOM 0 HH TYR A 15 6.641 -8.156 -10.185 1.00 61.35 H new ATOM 224 N LEU A 16 8.311 -8.088 -2.565 1.00 23.01 N ATOM 225 CA LEU A 16 7.501 -9.155 -1.988 1.00 14.34 C ATOM 226 C LEU A 16 6.027 -8.763 -1.956 1.00 51.44 C ATOM 227 O LEU A 16 5.671 -7.679 -1.492 1.00 60.15 O ATOM 228 CB LEU A 16 7.983 -9.480 -0.573 1.00 65.41 C ATOM 229 CG LEU A 16 7.569 -8.496 0.521 1.00 32.00 C ATOM 230 CD1 LEU A 16 6.289 -8.959 1.199 1.00 72.51 C ATOM 231 CD2 LEU A 16 8.686 -8.332 1.542 1.00 54.54 C ATOM 0 H LEU A 16 8.228 -7.191 -2.087 1.00 23.01 H new ATOM 0 HA LEU A 16 7.610 -10.040 -2.615 1.00 14.34 H new ATOM 0 HB2 LEU A 16 7.613 -10.469 -0.303 1.00 65.41 H new ATOM 0 HB3 LEU A 16 9.071 -9.540 -0.587 1.00 65.41 H new ATOM 0 HG LEU A 16 7.381 -7.527 0.059 1.00 32.00 H new ATOM 0 HD11 LEU A 16 6.010 -8.246 1.975 1.00 72.51 H new ATOM 0 HD12 LEU A 16 5.489 -9.024 0.461 1.00 72.51 H new ATOM 0 HD13 LEU A 16 6.449 -9.939 1.648 1.00 72.51 H new ATOM 0 HD21 LEU A 16 8.374 -7.628 2.313 1.00 54.54 H new ATOM 0 HD22 LEU A 16 8.906 -9.297 1.999 1.00 54.54 H new ATOM 0 HD23 LEU A 16 9.580 -7.954 1.046 1.00 54.54 H new ATOM 243 N LYS A 17 5.173 -9.652 -2.452 1.00 11.15 N ATOM 244 CA LYS A 17 3.737 -9.402 -2.478 1.00 14.21 C ATOM 245 C LYS A 17 2.997 -10.383 -1.574 1.00 11.42 C ATOM 246 O LYS A 17 2.661 -11.491 -1.988 1.00 34.10 O ATOM 247 CB LYS A 17 3.205 -9.511 -3.909 1.00 4.40 C ATOM 248 CG LYS A 17 2.556 -8.234 -4.415 1.00 72.43 C ATOM 249 CD LYS A 17 1.351 -8.532 -5.292 1.00 42.15 C ATOM 250 CE LYS A 17 0.415 -7.336 -5.378 1.00 21.20 C ATOM 251 NZ LYS A 17 -0.154 -6.981 -4.048 1.00 71.25 N ATOM 0 H LYS A 17 5.451 -10.553 -2.842 1.00 11.15 H new ATOM 0 HA LYS A 17 3.563 -8.392 -2.108 1.00 14.21 H new ATOM 0 HB2 LYS A 17 4.026 -9.779 -4.574 1.00 4.40 H new ATOM 0 HB3 LYS A 17 2.478 -10.322 -3.957 1.00 4.40 H new ATOM 0 HG2 LYS A 17 2.248 -7.621 -3.568 1.00 72.43 H new ATOM 0 HG3 LYS A 17 3.285 -7.654 -4.981 1.00 72.43 H new ATOM 0 HD2 LYS A 17 1.686 -8.806 -6.292 1.00 42.15 H new ATOM 0 HD3 LYS A 17 0.811 -9.390 -4.891 1.00 42.15 H new ATOM 0 HE2 LYS A 17 0.955 -6.480 -5.782 1.00 21.20 H new ATOM 0 HE3 LYS A 17 -0.395 -7.558 -6.072 1.00 21.20 H new ATOM 0 HZ1 LYS A 17 -1.067 -6.501 -4.178 1.00 71.25 H new ATOM 0 HZ2 LYS A 17 -0.295 -7.846 -3.488 1.00 71.25 H new ATOM 0 HZ3 LYS A 17 0.502 -6.348 -3.548 1.00 71.25 H new ATOM 265 N GLY A 18 2.745 -9.966 -0.336 1.00 41.24 N ATOM 266 CA GLY A 18 2.045 -10.819 0.606 1.00 64.31 C ATOM 267 C GLY A 18 2.983 -11.475 1.600 1.00 34.34 C ATOM 268 O GLY A 18 3.320 -10.888 2.627 1.00 15.43 O ATOM 0 H GLY A 18 3.013 -9.053 0.031 1.00 41.24 H new ATOM 0 HA2 GLY A 18 1.304 -10.229 1.145 1.00 64.31 H new ATOM 0 HA3 GLY A 18 1.502 -11.590 0.060 1.00 64.31 H new ATOM 272 N GLY A 19 3.404 -12.699 1.296 1.00 31.21 N ATOM 273 CA GLY A 19 4.302 -13.416 2.182 1.00 22.21 C ATOM 274 C GLY A 19 5.406 -14.134 1.431 1.00 4.15 C ATOM 275 O GLY A 19 5.919 -15.155 1.891 1.00 13.44 O ATOM 0 H GLY A 19 3.139 -13.207 0.452 1.00 31.21 H new ATOM 0 HA2 GLY A 19 4.745 -12.716 2.890 1.00 22.21 H new ATOM 0 HA3 GLY A 19 3.732 -14.140 2.764 1.00 22.21 H new ATOM 279 N LYS A 20 5.774 -13.601 0.271 1.00 31.11 N ATOM 280 CA LYS A 20 6.824 -14.197 -0.546 1.00 40.35 C ATOM 281 C LYS A 20 7.566 -13.128 -1.342 1.00 4.30 C ATOM 282 O LYS A 20 6.982 -12.124 -1.746 1.00 53.30 O ATOM 283 CB LYS A 20 6.229 -15.236 -1.500 1.00 2.24 C ATOM 284 CG LYS A 20 5.201 -14.663 -2.459 1.00 40.44 C ATOM 285 CD LYS A 20 3.933 -15.499 -2.483 1.00 33.04 C ATOM 286 CE LYS A 20 3.184 -15.412 -1.162 1.00 34.23 C ATOM 287 NZ LYS A 20 2.108 -16.437 -1.066 1.00 32.43 N ATOM 0 H LYS A 20 5.360 -12.757 -0.125 1.00 31.11 H new ATOM 0 HA LYS A 20 7.533 -14.688 0.120 1.00 40.35 H new ATOM 0 HB2 LYS A 20 7.035 -15.693 -2.075 1.00 2.24 H new ATOM 0 HB3 LYS A 20 5.765 -16.030 -0.915 1.00 2.24 H new ATOM 0 HG2 LYS A 20 4.959 -13.641 -2.166 1.00 40.44 H new ATOM 0 HG3 LYS A 20 5.625 -14.615 -3.462 1.00 40.44 H new ATOM 0 HD2 LYS A 20 3.287 -15.159 -3.292 1.00 33.04 H new ATOM 0 HD3 LYS A 20 4.185 -16.539 -2.692 1.00 33.04 H new ATOM 0 HE2 LYS A 20 3.885 -15.543 -0.338 1.00 34.23 H new ATOM 0 HE3 LYS A 20 2.749 -14.418 -1.056 1.00 34.23 H new ATOM 0 HZ1 LYS A 20 1.621 -16.345 -0.152 1.00 32.43 H new ATOM 0 HZ2 LYS A 20 1.425 -16.297 -1.838 1.00 32.43 H new ATOM 0 HZ3 LYS A 20 2.525 -17.387 -1.142 1.00 32.43 H new ATOM 301 N ASN A 21 8.858 -13.352 -1.564 1.00 55.22 N ATOM 302 CA ASN A 21 9.679 -12.408 -2.313 1.00 3.44 C ATOM 303 C ASN A 21 9.903 -12.894 -3.741 1.00 73.22 C ATOM 304 O ASN A 21 10.027 -14.094 -3.988 1.00 32.44 O ATOM 305 CB ASN A 21 11.026 -12.206 -1.614 1.00 73.12 C ATOM 306 CG ASN A 21 11.001 -11.050 -0.633 1.00 52.12 C ATOM 307 OD1 ASN A 21 10.367 -11.128 0.419 1.00 11.03 O ATOM 308 ND2 ASN A 21 11.692 -9.969 -0.975 1.00 64.11 N ATOM 0 H ASN A 21 9.358 -14.178 -1.236 1.00 55.22 H new ATOM 0 HA ASN A 21 9.150 -11.456 -2.352 1.00 3.44 H new ATOM 0 HB2 ASN A 21 11.299 -13.120 -1.087 1.00 73.12 H new ATOM 0 HB3 ASN A 21 11.798 -12.027 -2.363 1.00 73.12 H new ATOM 0 HD21 ASN A 21 11.712 -9.159 -0.355 1.00 64.11 H new ATOM 0 HD22 ASN A 21 12.203 -9.949 -1.857 1.00 64.11 H new ATOM 315 N HIS A 22 9.953 -11.954 -4.680 1.00 23.23 N ATOM 316 CA HIS A 22 10.163 -12.287 -6.084 1.00 41.33 C ATOM 317 C HIS A 22 11.460 -11.671 -6.601 1.00 11.33 C ATOM 318 O HIS A 22 12.060 -10.820 -5.944 1.00 13.24 O ATOM 319 CB HIS A 22 8.983 -11.801 -6.927 1.00 22.11 C ATOM 320 CG HIS A 22 7.670 -12.394 -6.517 1.00 64.24 C ATOM 321 ND1 HIS A 22 6.925 -13.213 -7.339 1.00 65.34 N ATOM 322 CD2 HIS A 22 6.971 -12.285 -5.364 1.00 13.41 C ATOM 323 CE1 HIS A 22 5.824 -13.580 -6.710 1.00 34.41 C ATOM 324 NE2 HIS A 22 5.827 -13.031 -5.509 1.00 0.31 N ATOM 0 H HIS A 22 9.851 -10.956 -4.494 1.00 23.23 H new ATOM 0 HA HIS A 22 10.238 -13.371 -6.167 1.00 41.33 H new ATOM 0 HB2 HIS A 22 8.920 -10.715 -6.857 1.00 22.11 H new ATOM 0 HB3 HIS A 22 9.171 -12.042 -7.973 1.00 22.11 H new ATOM 0 HD1 HIS A 22 7.184 -13.492 -8.285 1.00 65.34 H new ATOM 0 HD2 HIS A 22 7.259 -11.717 -4.492 1.00 13.41 H new ATOM 0 HE1 HIS A 22 5.052 -14.221 -7.110 1.00 34.41 H new ATOM 332 N VAL A 23 11.888 -12.107 -7.781 1.00 53.23 N ATOM 333 CA VAL A 23 13.113 -11.598 -8.386 1.00 20.20 C ATOM 334 C VAL A 23 12.882 -11.192 -9.837 1.00 41.31 C ATOM 335 O VAL A 23 12.278 -11.933 -10.612 1.00 62.33 O ATOM 336 CB VAL A 23 14.242 -12.644 -8.331 1.00 22.22 C ATOM 337 CG1 VAL A 23 15.494 -12.116 -9.015 1.00 11.44 C ATOM 338 CG2 VAL A 23 14.536 -13.035 -6.890 1.00 42.32 C ATOM 0 H VAL A 23 11.404 -12.812 -8.337 1.00 53.23 H new ATOM 0 HA VAL A 23 13.410 -10.722 -7.810 1.00 20.20 H new ATOM 0 HB VAL A 23 13.914 -13.535 -8.866 1.00 22.22 H new ATOM 0 HG11 VAL A 23 16.281 -12.869 -8.966 1.00 11.44 H new ATOM 0 HG12 VAL A 23 15.271 -11.891 -10.058 1.00 11.44 H new ATOM 0 HG13 VAL A 23 15.828 -11.209 -8.512 1.00 11.44 H new ATOM 0 HG21 VAL A 23 15.336 -13.775 -6.870 1.00 42.32 H new ATOM 0 HG22 VAL A 23 14.843 -12.152 -6.329 1.00 42.32 H new ATOM 0 HG23 VAL A 23 13.639 -13.458 -6.438 1.00 42.32 H new ATOM 348 N VAL A 24 13.368 -10.008 -10.199 1.00 34.31 N ATOM 349 CA VAL A 24 13.216 -9.503 -11.558 1.00 51.10 C ATOM 350 C VAL A 24 14.419 -8.662 -11.969 1.00 41.20 C ATOM 351 O VAL A 24 15.028 -7.986 -11.141 1.00 43.44 O ATOM 352 CB VAL A 24 11.938 -8.656 -11.702 1.00 53.43 C ATOM 353 CG1 VAL A 24 10.754 -9.534 -12.076 1.00 72.32 C ATOM 354 CG2 VAL A 24 11.659 -7.889 -10.418 1.00 61.40 C ATOM 0 H VAL A 24 13.870 -9.381 -9.570 1.00 34.31 H new ATOM 0 HA VAL A 24 13.143 -10.372 -12.212 1.00 51.10 H new ATOM 0 HB VAL A 24 12.091 -7.933 -12.504 1.00 53.43 H new ATOM 0 HG11 VAL A 24 9.860 -8.918 -12.173 1.00 72.32 H new ATOM 0 HG12 VAL A 24 10.956 -10.033 -13.024 1.00 72.32 H new ATOM 0 HG13 VAL A 24 10.596 -10.282 -11.299 1.00 72.32 H new ATOM 0 HG21 VAL A 24 10.752 -7.296 -10.538 1.00 61.40 H new ATOM 0 HG22 VAL A 24 11.526 -8.592 -9.596 1.00 61.40 H new ATOM 0 HG23 VAL A 24 12.498 -7.229 -10.199 1.00 61.40 H new ATOM 364 N ASN A 25 14.756 -8.709 -13.254 1.00 12.31 N ATOM 365 CA ASN A 25 15.887 -7.951 -13.776 1.00 2.42 C ATOM 366 C ASN A 25 15.421 -6.642 -14.406 1.00 53.11 C ATOM 367 O ASN A 25 14.347 -6.577 -15.006 1.00 1.33 O ATOM 368 CB ASN A 25 16.653 -8.782 -14.807 1.00 73.01 C ATOM 369 CG ASN A 25 18.147 -8.525 -14.763 1.00 73.10 C ATOM 370 OD1 ASN A 25 18.540 -7.281 -15.009 1.00 10.44 O flip ATOM 371 ND2 ASN A 25 18.937 -9.435 -14.511 1.00 3.11 N flip ATOM 0 H ASN A 25 14.262 -9.264 -13.953 1.00 12.31 H new ATOM 0 HA ASN A 25 16.550 -7.717 -12.943 1.00 2.42 H new ATOM 0 HB2 ASN A 25 16.464 -9.841 -14.629 1.00 73.01 H new ATOM 0 HB3 ASN A 25 16.277 -8.554 -15.805 1.00 73.01 H new ATOM 0 HD21 ASN A 25 18.589 -10.376 -14.328 1.00 3.11 H new ATOM 0 HD22 ASN A 25 19.939 -9.248 -14.485 1.00 3.11 H new ATOM 378 N CYS A 26 16.235 -5.601 -14.267 1.00 21.23 N ATOM 379 CA CYS A 26 15.908 -4.294 -14.822 1.00 14.51 C ATOM 380 C CYS A 26 16.584 -4.092 -16.175 1.00 31.11 C ATOM 381 O CYS A 26 17.806 -4.177 -16.289 1.00 31.42 O ATOM 382 CB CYS A 26 16.333 -3.185 -13.857 1.00 21.43 C ATOM 383 SG CYS A 26 14.975 -2.524 -12.838 1.00 60.33 S ATOM 0 H CYS A 26 17.127 -5.638 -13.774 1.00 21.23 H new ATOM 0 HA CYS A 26 14.828 -4.248 -14.965 1.00 14.51 H new ATOM 0 HB2 CYS A 26 17.112 -3.570 -13.199 1.00 21.43 H new ATOM 0 HB3 CYS A 26 16.773 -2.369 -14.430 1.00 21.43 H new ATOM 388 N GLY A 27 15.779 -3.824 -17.199 1.00 10.03 N ATOM 389 CA GLY A 27 16.317 -3.614 -18.530 1.00 71.42 C ATOM 390 C GLY A 27 16.865 -2.214 -18.720 1.00 51.13 C ATOM 391 O GLY A 27 16.367 -1.453 -19.550 1.00 45.20 O ATOM 0 H GLY A 27 14.764 -3.749 -17.130 1.00 10.03 H new ATOM 0 HA2 GLY A 27 17.109 -4.339 -18.717 1.00 71.42 H new ATOM 0 HA3 GLY A 27 15.536 -3.798 -19.267 1.00 71.42 H new ATOM 395 N SER A 28 17.892 -1.872 -17.949 1.00 34.05 N ATOM 396 CA SER A 28 18.504 -0.551 -18.032 1.00 21.30 C ATOM 397 C SER A 28 19.200 -0.359 -19.376 1.00 24.31 C ATOM 398 O SER A 28 20.065 -1.148 -19.758 1.00 11.54 O ATOM 399 CB SER A 28 19.507 -0.358 -16.893 1.00 20.10 C ATOM 400 OG SER A 28 20.529 -1.339 -16.941 1.00 50.44 O ATOM 0 H SER A 28 18.318 -2.491 -17.260 1.00 34.05 H new ATOM 0 HA SER A 28 17.714 0.195 -17.941 1.00 21.30 H new ATOM 0 HB2 SER A 28 19.949 0.636 -16.959 1.00 20.10 H new ATOM 0 HB3 SER A 28 18.990 -0.414 -15.935 1.00 20.10 H new ATOM 0 HG SER A 28 20.711 -1.576 -17.874 1.00 50.44 H new ATOM 406 N ALA A 29 18.816 0.695 -20.089 1.00 24.52 N ATOM 407 CA ALA A 29 19.404 0.992 -21.389 1.00 2.40 C ATOM 408 C ALA A 29 20.427 2.119 -21.284 1.00 74.12 C ATOM 409 O ALA A 29 21.629 1.894 -21.422 1.00 35.34 O ATOM 410 CB ALA A 29 18.317 1.356 -22.389 1.00 75.51 C ATOM 0 H ALA A 29 18.101 1.357 -19.788 1.00 24.52 H new ATOM 0 HA ALA A 29 19.921 0.098 -21.739 1.00 2.40 H new ATOM 0 HB1 ALA A 29 18.771 1.575 -23.356 1.00 75.51 H new ATOM 0 HB2 ALA A 29 17.625 0.521 -22.494 1.00 75.51 H new ATOM 0 HB3 ALA A 29 17.776 2.233 -22.035 1.00 75.51 H new ATOM 416 N ALA A 30 19.941 3.332 -21.041 1.00 31.23 N ATOM 417 CA ALA A 30 20.813 4.493 -20.916 1.00 40.13 C ATOM 418 C ALA A 30 20.956 4.919 -19.459 1.00 55.00 C ATOM 419 O ALA A 30 22.022 4.778 -18.863 1.00 64.00 O ATOM 420 CB ALA A 30 20.281 5.645 -21.755 1.00 55.33 C ATOM 0 H ALA A 30 18.948 3.536 -20.927 1.00 31.23 H new ATOM 0 HA ALA A 30 21.801 4.215 -21.284 1.00 40.13 H new ATOM 0 HB1 ALA A 30 20.942 6.506 -21.652 1.00 55.33 H new ATOM 0 HB2 ALA A 30 20.238 5.343 -22.802 1.00 55.33 H new ATOM 0 HB3 ALA A 30 19.281 5.913 -21.413 1.00 55.33 H new ATOM 426 N ASN A 31 19.873 5.441 -18.891 1.00 42.44 N ATOM 427 CA ASN A 31 19.879 5.889 -17.504 1.00 13.35 C ATOM 428 C ASN A 31 18.936 5.042 -16.655 1.00 22.44 C ATOM 429 O ASN A 31 18.817 5.246 -15.446 1.00 41.13 O ATOM 430 CB ASN A 31 19.473 7.362 -17.420 1.00 0.24 C ATOM 431 CG ASN A 31 18.431 7.735 -18.456 1.00 71.14 C ATOM 432 OD1 ASN A 31 17.296 7.045 -18.429 1.00 14.53 O flip ATOM 433 ND2 ASN A 31 18.644 8.632 -19.272 1.00 45.12 N flip ATOM 0 H ASN A 31 18.981 5.564 -19.370 1.00 42.44 H new ATOM 0 HA ASN A 31 20.891 5.775 -17.116 1.00 13.35 H new ATOM 0 HB2 ASN A 31 19.083 7.572 -16.424 1.00 0.24 H new ATOM 0 HB3 ASN A 31 20.355 7.987 -17.555 1.00 0.24 H new ATOM 0 HD21 ASN A 31 19.531 9.136 -19.256 1.00 45.12 H new ATOM 0 HD22 ASN A 31 17.934 8.871 -19.964 1.00 45.12 H new ATOM 440 N LYS A 32 18.268 4.088 -17.295 1.00 42.10 N ATOM 441 CA LYS A 32 17.337 3.207 -16.600 1.00 62.23 C ATOM 442 C LYS A 32 18.068 2.336 -15.583 1.00 42.23 C ATOM 443 O LYS A 32 17.446 1.581 -14.836 1.00 62.31 O ATOM 444 CB LYS A 32 16.594 2.322 -17.604 1.00 44.43 C ATOM 445 CG LYS A 32 15.531 3.063 -18.397 1.00 21.31 C ATOM 446 CD LYS A 32 14.578 3.815 -17.484 1.00 12.23 C ATOM 447 CE LYS A 32 13.187 3.917 -18.092 1.00 4.22 C ATOM 448 NZ LYS A 32 12.467 2.614 -18.052 1.00 5.32 N ATOM 0 H LYS A 32 18.354 3.905 -18.295 1.00 42.10 H new ATOM 0 HA LYS A 32 16.616 3.828 -16.069 1.00 62.23 H new ATOM 0 HB2 LYS A 32 17.315 1.888 -18.296 1.00 44.43 H new ATOM 0 HB3 LYS A 32 16.127 1.495 -17.070 1.00 44.43 H new ATOM 0 HG2 LYS A 32 16.009 3.763 -19.082 1.00 21.31 H new ATOM 0 HG3 LYS A 32 14.970 2.354 -19.006 1.00 21.31 H new ATOM 0 HD2 LYS A 32 14.519 3.308 -16.521 1.00 12.23 H new ATOM 0 HD3 LYS A 32 14.967 4.815 -17.294 1.00 12.23 H new ATOM 0 HE2 LYS A 32 12.609 4.668 -17.553 1.00 4.22 H new ATOM 0 HE3 LYS A 32 13.266 4.257 -19.125 1.00 4.22 H new ATOM 0 HZ1 LYS A 32 11.458 2.769 -18.250 1.00 5.32 H new ATOM 0 HZ2 LYS A 32 12.866 1.975 -18.769 1.00 5.32 H new ATOM 0 HZ3 LYS A 32 12.574 2.187 -17.110 1.00 5.32 H new ATOM 462 N LYS A 33 19.392 2.448 -15.559 1.00 20.32 N ATOM 463 CA LYS A 33 20.209 1.673 -14.632 1.00 15.23 C ATOM 464 C LYS A 33 20.247 2.334 -13.257 1.00 75.05 C ATOM 465 O LYS A 33 19.714 3.428 -13.068 1.00 74.23 O ATOM 466 CB LYS A 33 21.631 1.522 -15.176 1.00 52.12 C ATOM 467 CG LYS A 33 22.264 2.837 -15.595 1.00 45.34 C ATOM 468 CD LYS A 33 23.638 3.018 -14.972 1.00 2.24 C ATOM 469 CE LYS A 33 24.330 4.265 -15.500 1.00 3.43 C ATOM 470 NZ LYS A 33 24.365 5.353 -14.483 1.00 51.00 N ATOM 0 H LYS A 33 19.922 3.068 -16.171 1.00 20.32 H new ATOM 0 HA LYS A 33 19.759 0.685 -14.529 1.00 15.23 H new ATOM 0 HB2 LYS A 33 22.255 1.054 -14.414 1.00 52.12 H new ATOM 0 HB3 LYS A 33 21.614 0.847 -16.032 1.00 52.12 H new ATOM 0 HG2 LYS A 33 22.349 2.871 -16.681 1.00 45.34 H new ATOM 0 HG3 LYS A 33 21.618 3.663 -15.299 1.00 45.34 H new ATOM 0 HD2 LYS A 33 23.541 3.086 -13.888 1.00 2.24 H new ATOM 0 HD3 LYS A 33 24.252 2.143 -15.183 1.00 2.24 H new ATOM 0 HE2 LYS A 33 25.348 4.016 -15.800 1.00 3.43 H new ATOM 0 HE3 LYS A 33 23.812 4.618 -16.392 1.00 3.43 H new ATOM 0 HZ1 LYS A 33 24.845 6.185 -14.881 1.00 51.00 H new ATOM 0 HZ2 LYS A 33 23.393 5.609 -14.215 1.00 51.00 H new ATOM 0 HZ3 LYS A 33 24.882 5.025 -13.642 1.00 51.00 H new ATOM 484 N CYS A 34 20.881 1.664 -12.301 1.00 51.02 N ATOM 485 CA CYS A 34 20.990 2.186 -10.944 1.00 52.14 C ATOM 486 C CYS A 34 22.422 2.618 -10.641 1.00 54.32 C ATOM 487 O CYS A 34 23.369 2.159 -11.279 1.00 23.22 O ATOM 488 CB CYS A 34 20.539 1.132 -9.932 1.00 34.50 C ATOM 489 SG CYS A 34 18.859 1.399 -9.278 1.00 63.24 S ATOM 0 H CYS A 34 21.327 0.758 -12.441 1.00 51.02 H new ATOM 0 HA CYS A 34 20.341 3.058 -10.864 1.00 52.14 H new ATOM 0 HB2 CYS A 34 20.582 0.150 -10.403 1.00 34.50 H new ATOM 0 HB3 CYS A 34 21.243 1.118 -9.100 1.00 34.50 H new ATOM 494 N LYS A 35 22.571 3.505 -9.663 1.00 43.00 N ATOM 495 CA LYS A 35 23.886 3.999 -9.273 1.00 3.45 C ATOM 496 C LYS A 35 24.201 3.627 -7.827 1.00 74.52 C ATOM 497 O LYS A 35 25.353 3.684 -7.398 1.00 71.51 O ATOM 498 CB LYS A 35 23.955 5.519 -9.445 1.00 35.52 C ATOM 499 CG LYS A 35 24.478 5.954 -10.803 1.00 32.33 C ATOM 500 CD LYS A 35 25.812 6.671 -10.683 1.00 30.25 C ATOM 501 CE LYS A 35 26.977 5.729 -10.945 1.00 72.33 C ATOM 502 NZ LYS A 35 28.070 6.397 -11.705 1.00 31.43 N ATOM 0 H LYS A 35 21.797 3.896 -9.126 1.00 43.00 H new ATOM 0 HA LYS A 35 24.628 3.531 -9.920 1.00 3.45 H new ATOM 0 HB2 LYS A 35 22.960 5.939 -9.297 1.00 35.52 H new ATOM 0 HB3 LYS A 35 24.596 5.936 -8.668 1.00 35.52 H new ATOM 0 HG2 LYS A 35 24.589 5.082 -11.447 1.00 32.33 H new ATOM 0 HG3 LYS A 35 23.752 6.612 -11.280 1.00 32.33 H new ATOM 0 HD2 LYS A 35 25.846 7.499 -11.391 1.00 30.25 H new ATOM 0 HD3 LYS A 35 25.907 7.100 -9.686 1.00 30.25 H new ATOM 0 HE2 LYS A 35 27.367 5.361 -9.996 1.00 72.33 H new ATOM 0 HE3 LYS A 35 26.624 4.861 -11.503 1.00 72.33 H new ATOM 0 HZ1 LYS A 35 28.845 5.722 -11.863 1.00 31.43 H new ATOM 0 HZ2 LYS A 35 27.705 6.726 -12.621 1.00 31.43 H new ATOM 0 HZ3 LYS A 35 28.424 7.210 -11.161 1.00 31.43 H new ATOM 516 N SER A 36 23.169 3.244 -7.082 1.00 32.42 N ATOM 517 CA SER A 36 23.335 2.863 -5.684 1.00 1.41 C ATOM 518 C SER A 36 22.698 1.504 -5.411 1.00 52.31 C ATOM 519 O SER A 36 21.521 1.288 -5.702 1.00 43.43 O ATOM 520 CB SER A 36 22.717 3.922 -4.768 1.00 43.15 C ATOM 521 OG SER A 36 23.714 4.768 -4.222 1.00 22.03 O ATOM 0 H SER A 36 22.209 3.189 -7.423 1.00 32.42 H new ATOM 0 HA SER A 36 24.403 2.792 -5.477 1.00 1.41 H new ATOM 0 HB2 SER A 36 21.997 4.518 -5.329 1.00 43.15 H new ATOM 0 HB3 SER A 36 22.168 3.435 -3.962 1.00 43.15 H new ATOM 0 HG SER A 36 23.294 5.437 -3.642 1.00 22.03 H new ATOM 527 N ASP A 37 23.483 0.592 -4.850 1.00 64.33 N ATOM 528 CA ASP A 37 22.997 -0.747 -4.536 1.00 41.14 C ATOM 529 C ASP A 37 21.871 -0.689 -3.509 1.00 3.14 C ATOM 530 O ASP A 37 20.985 -1.543 -3.496 1.00 30.35 O ATOM 531 CB ASP A 37 24.140 -1.618 -4.011 1.00 54.50 C ATOM 532 CG ASP A 37 24.651 -1.150 -2.663 1.00 10.04 C ATOM 533 OD1 ASP A 37 24.803 0.076 -2.478 1.00 64.10 O ATOM 534 OD2 ASP A 37 24.898 -2.010 -1.792 1.00 11.24 O ATOM 0 H ASP A 37 24.459 0.755 -4.603 1.00 64.33 H new ATOM 0 HA ASP A 37 22.606 -1.189 -5.452 1.00 41.14 H new ATOM 0 HB2 ASP A 37 23.799 -2.650 -3.929 1.00 54.50 H new ATOM 0 HB3 ASP A 37 24.959 -1.610 -4.730 1.00 54.50 H new ATOM 539 N ARG A 38 21.914 0.323 -2.649 1.00 14.35 N ATOM 540 CA ARG A 38 20.899 0.491 -1.616 1.00 15.34 C ATOM 541 C ARG A 38 19.663 1.190 -2.176 1.00 21.10 C ATOM 542 O ARG A 38 18.592 1.161 -1.569 1.00 52.03 O ATOM 543 CB ARG A 38 21.463 1.294 -0.442 1.00 32.53 C ATOM 544 CG ARG A 38 22.725 0.693 0.156 1.00 72.02 C ATOM 545 CD ARG A 38 22.482 -0.718 0.667 1.00 30.41 C ATOM 546 NE ARG A 38 21.404 -0.766 1.651 1.00 74.31 N ATOM 547 CZ ARG A 38 20.759 -1.880 1.981 1.00 54.34 C ATOM 548 NH1 ARG A 38 21.082 -3.031 1.408 1.00 33.24 N ATOM 549 NH2 ARG A 38 19.788 -1.843 2.885 1.00 43.30 N ATOM 0 H ARG A 38 22.641 1.039 -2.647 1.00 14.35 H new ATOM 0 HA ARG A 38 20.608 -0.499 -1.264 1.00 15.34 H new ATOM 0 HB2 ARG A 38 21.677 2.309 -0.777 1.00 32.53 H new ATOM 0 HB3 ARG A 38 20.702 1.368 0.335 1.00 32.53 H new ATOM 0 HG2 ARG A 38 23.514 0.678 -0.596 1.00 72.02 H new ATOM 0 HG3 ARG A 38 23.076 1.322 0.974 1.00 72.02 H new ATOM 0 HD2 ARG A 38 22.237 -1.370 -0.171 1.00 30.41 H new ATOM 0 HD3 ARG A 38 23.398 -1.104 1.114 1.00 30.41 H new ATOM 0 HE ARG A 38 21.131 0.103 2.110 1.00 74.31 H new ATOM 0 HH11 ARG A 38 21.827 -3.063 0.712 1.00 33.24 H new ATOM 0 HH12 ARG A 38 20.585 -3.885 1.663 1.00 33.24 H new ATOM 0 HH21 ARG A 38 19.536 -0.959 3.327 1.00 43.30 H new ATOM 0 HH22 ARG A 38 19.293 -2.699 3.138 1.00 43.30 H new ATOM 563 N HIS A 39 19.820 1.818 -3.337 1.00 62.31 N ATOM 564 CA HIS A 39 18.717 2.524 -3.980 1.00 25.04 C ATOM 565 C HIS A 39 17.493 1.623 -4.102 1.00 34.52 C ATOM 566 O HIS A 39 17.599 0.398 -4.021 1.00 45.32 O ATOM 567 CB HIS A 39 19.139 3.021 -5.363 1.00 3.14 C ATOM 568 CG HIS A 39 18.549 4.348 -5.728 1.00 11.21 C ATOM 569 ND1 HIS A 39 17.296 4.683 -6.116 1.00 64.04 N flip ATOM 570 CD2 HIS A 39 19.272 5.522 -5.718 1.00 43.25 C flip ATOM 571 CE1 HIS A 39 17.286 6.039 -6.331 1.00 20.24 C flip ATOM 572 NE2 HIS A 39 18.490 6.522 -6.084 1.00 54.43 N flip ATOM 0 H HIS A 39 20.700 1.852 -3.852 1.00 62.31 H new ATOM 0 HA HIS A 39 18.455 3.381 -3.359 1.00 25.04 H new ATOM 0 HB2 HIS A 39 20.226 3.094 -5.398 1.00 3.14 H new ATOM 0 HB3 HIS A 39 18.845 2.284 -6.110 1.00 3.14 H new ATOM 0 HD1 HIS A 39 16.507 4.047 -6.228 1.00 64.04 H new ATOM 0 HD2 HIS A 39 20.315 5.610 -5.452 1.00 43.25 H new ATOM 0 HE1 HIS A 39 16.432 6.617 -6.650 1.00 20.24 H new ATOM 580 N HIS A 40 16.329 2.236 -4.296 1.00 23.22 N ATOM 581 CA HIS A 40 15.084 1.488 -4.429 1.00 11.42 C ATOM 582 C HIS A 40 14.614 1.469 -5.880 1.00 50.52 C ATOM 583 O HIS A 40 14.970 2.344 -6.670 1.00 51.35 O ATOM 584 CB HIS A 40 14.001 2.098 -3.538 1.00 20.01 C ATOM 585 CG HIS A 40 13.411 3.359 -4.090 1.00 71.00 C ATOM 586 ND1 HIS A 40 14.000 4.439 -4.655 1.00 42.23 N flip ATOM 587 CD2 HIS A 40 12.056 3.616 -4.096 1.00 70.20 C flip ATOM 588 CE1 HIS A 40 13.001 5.319 -4.990 1.00 23.31 C flip ATOM 589 NE2 HIS A 40 11.837 4.799 -4.643 1.00 53.01 N flip ATOM 0 H HIS A 40 16.222 3.248 -4.365 1.00 23.22 H new ATOM 0 HA HIS A 40 15.270 0.462 -4.112 1.00 11.42 H new ATOM 0 HB2 HIS A 40 13.205 1.367 -3.395 1.00 20.01 H new ATOM 0 HB3 HIS A 40 14.425 2.305 -2.555 1.00 20.01 H new ATOM 0 HD2 HIS A 40 11.293 2.954 -3.714 1.00 70.20 H new ATOM 0 HE1 HIS A 40 13.143 6.280 -5.461 1.00 23.31 H new ATOM 0 HE2 HIS A 40 10.925 5.236 -4.775 1.00 53.01 H new ATOM 597 N CYS A 41 13.813 0.466 -6.225 1.00 4.52 N ATOM 598 CA CYS A 41 13.295 0.332 -7.581 1.00 4.11 C ATOM 599 C CYS A 41 11.776 0.186 -7.571 1.00 65.50 C ATOM 600 O CYS A 41 11.167 0.013 -6.516 1.00 61.42 O ATOM 601 CB CYS A 41 13.931 -0.875 -8.275 1.00 13.44 C ATOM 602 SG CYS A 41 12.893 -2.372 -8.260 1.00 40.25 S ATOM 0 H CYS A 41 13.509 -0.266 -5.583 1.00 4.52 H new ATOM 0 HA CYS A 41 13.551 1.236 -8.133 1.00 4.11 H new ATOM 0 HB2 CYS A 41 14.154 -0.611 -9.309 1.00 13.44 H new ATOM 0 HB3 CYS A 41 14.882 -1.100 -7.791 1.00 13.44 H new ATOM 607 N GLU A 42 11.173 0.256 -8.753 1.00 71.24 N ATOM 608 CA GLU A 42 9.726 0.131 -8.880 1.00 54.41 C ATOM 609 C GLU A 42 9.359 -0.898 -9.946 1.00 2.24 C ATOM 610 O GLU A 42 10.011 -0.989 -10.986 1.00 23.51 O ATOM 611 CB GLU A 42 9.104 1.485 -9.228 1.00 54.40 C ATOM 612 CG GLU A 42 9.470 2.592 -8.253 1.00 40.04 C ATOM 613 CD GLU A 42 8.332 3.567 -8.023 1.00 51.34 C ATOM 614 OE1 GLU A 42 8.175 4.034 -6.876 1.00 14.42 O ATOM 615 OE2 GLU A 42 7.599 3.863 -8.990 1.00 11.21 O ATOM 0 H GLU A 42 11.664 0.398 -9.636 1.00 71.24 H new ATOM 0 HA GLU A 42 9.331 -0.208 -7.922 1.00 54.41 H new ATOM 0 HB2 GLU A 42 9.422 1.775 -10.230 1.00 54.40 H new ATOM 0 HB3 GLU A 42 8.019 1.381 -9.256 1.00 54.40 H new ATOM 0 HG2 GLU A 42 9.763 2.150 -7.301 1.00 40.04 H new ATOM 0 HG3 GLU A 42 10.336 3.134 -8.633 1.00 40.04 H new ATOM 622 N TYR A 43 8.312 -1.670 -9.678 1.00 22.21 N ATOM 623 CA TYR A 43 7.860 -2.695 -10.611 1.00 60.13 C ATOM 624 C TYR A 43 6.355 -2.598 -10.840 1.00 33.03 C ATOM 625 O TYR A 43 5.566 -2.691 -9.899 1.00 55.33 O ATOM 626 CB TYR A 43 8.219 -4.086 -10.087 1.00 31.43 C ATOM 627 CG TYR A 43 7.623 -5.213 -10.900 1.00 54.33 C ATOM 628 CD1 TYR A 43 8.329 -5.787 -11.950 1.00 23.33 C ATOM 629 CD2 TYR A 43 6.353 -5.702 -10.621 1.00 14.43 C ATOM 630 CE1 TYR A 43 7.788 -6.816 -12.696 1.00 64.15 C ATOM 631 CE2 TYR A 43 5.804 -6.731 -11.361 1.00 44.10 C ATOM 632 CZ TYR A 43 6.526 -7.285 -12.398 1.00 10.31 C ATOM 633 OH TYR A 43 5.983 -8.309 -13.139 1.00 32.33 O ATOM 0 H TYR A 43 7.760 -1.605 -8.822 1.00 22.21 H new ATOM 0 HA TYR A 43 8.365 -2.532 -11.563 1.00 60.13 H new ATOM 0 HB2 TYR A 43 9.304 -4.192 -10.076 1.00 31.43 H new ATOM 0 HB3 TYR A 43 7.879 -4.175 -9.055 1.00 31.43 H new ATOM 0 HD1 TYR A 43 9.318 -5.422 -12.187 1.00 23.33 H new ATOM 0 HD2 TYR A 43 5.785 -5.270 -9.811 1.00 14.43 H new ATOM 0 HE1 TYR A 43 8.351 -7.251 -13.509 1.00 64.15 H new ATOM 0 HE2 TYR A 43 4.816 -7.100 -11.129 1.00 44.10 H new ATOM 0 HH TYR A 43 5.089 -8.521 -12.799 1.00 32.33 H new ATOM 643 N ASP A 44 5.965 -2.411 -12.096 1.00 34.43 N ATOM 644 CA ASP A 44 4.554 -2.303 -12.450 1.00 62.32 C ATOM 645 C ASP A 44 3.935 -3.684 -12.642 1.00 72.15 C ATOM 646 O ASP A 44 4.122 -4.319 -13.679 1.00 63.44 O ATOM 647 CB ASP A 44 4.389 -1.475 -13.725 1.00 52.40 C ATOM 648 CG ASP A 44 4.513 0.014 -13.468 1.00 3.31 C ATOM 649 OD1 ASP A 44 4.506 0.415 -12.285 1.00 4.11 O ATOM 650 OD2 ASP A 44 4.618 0.779 -14.450 1.00 25.35 O ATOM 0 H ASP A 44 6.605 -2.331 -12.886 1.00 34.43 H new ATOM 0 HA ASP A 44 4.036 -1.803 -11.631 1.00 62.32 H new ATOM 0 HB2 ASP A 44 5.142 -1.779 -14.452 1.00 52.40 H new ATOM 0 HB3 ASP A 44 3.415 -1.685 -14.167 1.00 52.40 H new ATOM 655 N GLU A 45 3.198 -4.142 -11.635 1.00 54.04 N ATOM 656 CA GLU A 45 2.553 -5.449 -11.694 1.00 12.50 C ATOM 657 C GLU A 45 1.435 -5.458 -12.733 1.00 10.52 C ATOM 658 O GLU A 45 1.227 -6.452 -13.428 1.00 75.23 O ATOM 659 CB GLU A 45 1.992 -5.827 -10.322 1.00 14.03 C ATOM 660 CG GLU A 45 3.011 -6.485 -9.408 1.00 23.43 C ATOM 661 CD GLU A 45 3.067 -7.990 -9.584 1.00 62.44 C ATOM 662 OE1 GLU A 45 3.905 -8.635 -8.919 1.00 11.54 O ATOM 663 OE2 GLU A 45 2.274 -8.524 -10.388 1.00 3.11 O ATOM 0 H GLU A 45 3.033 -3.628 -10.769 1.00 54.04 H new ATOM 0 HA GLU A 45 3.303 -6.183 -11.987 1.00 12.50 H new ATOM 0 HB2 GLU A 45 1.607 -4.930 -9.837 1.00 14.03 H new ATOM 0 HB3 GLU A 45 1.148 -6.503 -10.458 1.00 14.03 H new ATOM 0 HG2 GLU A 45 3.996 -6.063 -9.605 1.00 23.43 H new ATOM 0 HG3 GLU A 45 2.767 -6.253 -8.371 1.00 23.43 H new ATOM 670 N HIS A 46 0.718 -4.342 -12.832 1.00 21.52 N ATOM 671 CA HIS A 46 -0.379 -4.221 -13.785 1.00 61.14 C ATOM 672 C HIS A 46 0.140 -4.266 -15.219 1.00 62.34 C ATOM 673 O HIS A 46 -0.553 -4.726 -16.127 1.00 72.03 O ATOM 674 CB HIS A 46 -1.146 -2.920 -13.549 1.00 52.23 C ATOM 675 CG HIS A 46 -0.347 -1.690 -13.851 1.00 4.21 C ATOM 676 ND1 HIS A 46 0.936 -1.373 -13.555 1.00 31.24 N flip ATOM 677 CD2 HIS A 46 -0.859 -0.608 -14.536 1.00 53.13 C flip ATOM 678 CE1 HIS A 46 1.173 -0.119 -14.063 1.00 12.24 C flip ATOM 679 NE2 HIS A 46 0.074 0.320 -14.650 1.00 15.04 N flip ATOM 0 H HIS A 46 0.877 -3.510 -12.264 1.00 21.52 H new ATOM 0 HA HIS A 46 -1.053 -5.064 -13.634 1.00 61.14 H new ATOM 0 HB2 HIS A 46 -2.044 -2.920 -14.167 1.00 52.23 H new ATOM 0 HB3 HIS A 46 -1.474 -2.884 -12.510 1.00 52.23 H new ATOM 0 HD2 HIS A 46 -1.866 -0.531 -14.919 1.00 53.13 H new ATOM 0 HE1 HIS A 46 2.106 0.420 -13.994 1.00 12.24 H new ATOM 0 HE2 HIS A 46 -0.035 1.222 -15.113 1.00 15.04 H new ATOM 687 N HIS A 47 1.364 -3.786 -15.416 1.00 52.31 N ATOM 688 CA HIS A 47 1.976 -3.771 -16.740 1.00 72.31 C ATOM 689 C HIS A 47 2.984 -4.907 -16.885 1.00 72.31 C ATOM 690 O HIS A 47 3.549 -5.117 -17.959 1.00 2.14 O ATOM 691 CB HIS A 47 2.663 -2.429 -16.993 1.00 13.10 C ATOM 692 CG HIS A 47 1.707 -1.313 -17.284 1.00 5.42 C ATOM 693 ND1 HIS A 47 2.102 0.003 -17.403 1.00 53.33 N ATOM 694 CD2 HIS A 47 0.368 -1.322 -17.481 1.00 64.11 C ATOM 695 CE1 HIS A 47 1.046 0.755 -17.660 1.00 2.33 C ATOM 696 NE2 HIS A 47 -0.018 -0.025 -17.713 1.00 13.15 N ATOM 0 H HIS A 47 1.951 -3.402 -14.676 1.00 52.31 H new ATOM 0 HA HIS A 47 1.187 -3.911 -17.479 1.00 72.31 H new ATOM 0 HB2 HIS A 47 3.261 -2.166 -16.121 1.00 13.10 H new ATOM 0 HB3 HIS A 47 3.351 -2.535 -17.831 1.00 13.10 H new ATOM 0 HD2 HIS A 47 -0.277 -2.188 -17.460 1.00 64.11 H new ATOM 0 HE1 HIS A 47 1.052 1.826 -17.802 1.00 2.33 H new ATOM 0 HE2 HIS A 47 -0.972 0.286 -17.897 1.00 13.15 H new ATOM 704 N LYS A 48 3.205 -5.638 -15.798 1.00 1.14 N ATOM 705 CA LYS A 48 4.144 -6.753 -15.802 1.00 63.14 C ATOM 706 C LYS A 48 5.507 -6.315 -16.330 1.00 54.13 C ATOM 707 O LYS A 48 6.083 -6.965 -17.203 1.00 11.51 O ATOM 708 CB LYS A 48 3.600 -7.901 -16.656 1.00 22.23 C ATOM 709 CG LYS A 48 2.226 -8.383 -16.222 1.00 65.02 C ATOM 710 CD LYS A 48 1.237 -8.356 -17.375 1.00 13.32 C ATOM 711 CE LYS A 48 0.596 -6.985 -17.527 1.00 0.31 C ATOM 712 NZ LYS A 48 0.928 -6.360 -18.837 1.00 53.23 N ATOM 0 H LYS A 48 2.746 -5.478 -14.901 1.00 1.14 H new ATOM 0 HA LYS A 48 4.265 -7.097 -14.775 1.00 63.14 H new ATOM 0 HB2 LYS A 48 3.551 -7.578 -17.696 1.00 22.23 H new ATOM 0 HB3 LYS A 48 4.299 -8.736 -16.615 1.00 22.23 H new ATOM 0 HG2 LYS A 48 2.302 -9.397 -15.830 1.00 65.02 H new ATOM 0 HG3 LYS A 48 1.858 -7.755 -15.411 1.00 65.02 H new ATOM 0 HD2 LYS A 48 1.747 -8.625 -18.300 1.00 13.32 H new ATOM 0 HD3 LYS A 48 0.462 -9.105 -17.209 1.00 13.32 H new ATOM 0 HE2 LYS A 48 -0.486 -7.077 -17.433 1.00 0.31 H new ATOM 0 HE3 LYS A 48 0.932 -6.335 -16.719 1.00 0.31 H new ATOM 0 HZ1 LYS A 48 0.343 -5.511 -18.975 1.00 53.23 H new ATOM 0 HZ2 LYS A 48 1.933 -6.093 -18.850 1.00 53.23 H new ATOM 0 HZ3 LYS A 48 0.740 -7.038 -19.603 1.00 53.23 H new ATOM 726 N ARG A 49 6.016 -5.211 -15.795 1.00 4.44 N ATOM 727 CA ARG A 49 7.311 -4.686 -16.212 1.00 22.41 C ATOM 728 C ARG A 49 8.128 -4.231 -15.006 1.00 32.20 C ATOM 729 O ARG A 49 7.573 -3.869 -13.968 1.00 61.13 O ATOM 730 CB ARG A 49 7.124 -3.520 -17.184 1.00 71.21 C ATOM 731 CG ARG A 49 5.767 -2.845 -17.071 1.00 73.34 C ATOM 732 CD ARG A 49 5.818 -1.407 -17.561 1.00 54.41 C ATOM 733 NE ARG A 49 5.265 -1.266 -18.905 1.00 74.04 N ATOM 734 CZ ARG A 49 5.348 -0.150 -19.621 1.00 71.34 C ATOM 735 NH1 ARG A 49 5.959 0.916 -19.124 1.00 50.24 N ATOM 736 NH2 ARG A 49 4.820 -0.100 -20.838 1.00 33.04 N ATOM 0 H ARG A 49 5.552 -4.662 -15.072 1.00 4.44 H new ATOM 0 HA ARG A 49 7.854 -5.486 -16.715 1.00 22.41 H new ATOM 0 HB2 ARG A 49 7.904 -2.780 -17.005 1.00 71.21 H new ATOM 0 HB3 ARG A 49 7.256 -3.883 -18.203 1.00 71.21 H new ATOM 0 HG2 ARG A 49 5.032 -3.403 -17.652 1.00 73.34 H new ATOM 0 HG3 ARG A 49 5.435 -2.865 -16.033 1.00 73.34 H new ATOM 0 HD2 ARG A 49 5.263 -0.770 -16.872 1.00 54.41 H new ATOM 0 HD3 ARG A 49 6.851 -1.059 -17.556 1.00 54.41 H new ATOM 0 HE ARG A 49 4.789 -2.068 -19.317 1.00 74.04 H new ATOM 0 HH11 ARG A 49 6.367 0.881 -18.190 1.00 50.24 H new ATOM 0 HH12 ARG A 49 6.021 1.772 -19.676 1.00 50.24 H new ATOM 0 HH21 ARG A 49 4.350 -0.919 -21.224 1.00 33.04 H new ATOM 0 HH22 ARG A 49 4.884 0.757 -21.387 1.00 33.04 H new ATOM 750 N VAL A 50 9.449 -4.253 -15.150 1.00 41.21 N ATOM 751 CA VAL A 50 10.342 -3.842 -14.074 1.00 3.15 C ATOM 752 C VAL A 50 10.961 -2.479 -14.363 1.00 12.24 C ATOM 753 O VAL A 50 11.330 -2.182 -15.499 1.00 10.52 O ATOM 754 CB VAL A 50 11.469 -4.869 -13.857 1.00 23.25 C ATOM 755 CG1 VAL A 50 11.858 -4.933 -12.387 1.00 72.53 C ATOM 756 CG2 VAL A 50 11.046 -6.239 -14.365 1.00 42.01 C ATOM 0 H VAL A 50 9.924 -4.551 -16.002 1.00 41.21 H new ATOM 0 HA VAL A 50 9.738 -3.779 -13.169 1.00 3.15 H new ATOM 0 HB VAL A 50 12.342 -4.550 -14.426 1.00 23.25 H new ATOM 0 HG11 VAL A 50 12.655 -5.664 -12.253 1.00 72.53 H new ATOM 0 HG12 VAL A 50 12.205 -3.953 -12.060 1.00 72.53 H new ATOM 0 HG13 VAL A 50 10.992 -5.228 -11.794 1.00 72.53 H new ATOM 0 HG21 VAL A 50 11.854 -6.952 -14.204 1.00 42.01 H new ATOM 0 HG22 VAL A 50 10.158 -6.569 -13.826 1.00 42.01 H new ATOM 0 HG23 VAL A 50 10.822 -6.179 -15.430 1.00 42.01 H new ATOM 766 N ASP A 51 11.071 -1.654 -13.327 1.00 63.01 N ATOM 767 CA ASP A 51 11.647 -0.322 -13.469 1.00 10.41 C ATOM 768 C ASP A 51 12.678 -0.056 -12.377 1.00 22.24 C ATOM 769 O ASP A 51 12.523 -0.502 -11.239 1.00 72.45 O ATOM 770 CB ASP A 51 10.547 0.740 -13.419 1.00 4.35 C ATOM 771 CG ASP A 51 9.392 0.422 -14.347 1.00 31.21 C ATOM 772 OD1 ASP A 51 9.649 0.106 -15.528 1.00 32.02 O ATOM 773 OD2 ASP A 51 8.231 0.488 -13.892 1.00 72.45 O ATOM 0 H ASP A 51 10.769 -1.884 -12.380 1.00 63.01 H new ATOM 0 HA ASP A 51 12.148 -0.271 -14.436 1.00 10.41 H new ATOM 0 HB2 ASP A 51 10.176 0.826 -12.398 1.00 4.35 H new ATOM 0 HB3 ASP A 51 10.969 1.709 -13.688 1.00 4.35 H new ATOM 778 N CYS A 52 13.732 0.672 -12.729 1.00 40.34 N ATOM 779 CA CYS A 52 14.790 0.996 -11.781 1.00 4.54 C ATOM 780 C CYS A 52 14.939 2.507 -11.627 1.00 43.41 C ATOM 781 O CYS A 52 14.075 3.272 -12.054 1.00 13.11 O ATOM 782 CB CYS A 52 16.117 0.386 -12.236 1.00 62.13 C ATOM 783 SG CYS A 52 16.355 -1.345 -11.721 1.00 2.03 S ATOM 0 H CYS A 52 13.876 1.049 -13.666 1.00 40.34 H new ATOM 0 HA CYS A 52 14.517 0.575 -10.814 1.00 4.54 H new ATOM 0 HB2 CYS A 52 16.177 0.442 -13.323 1.00 62.13 H new ATOM 0 HB3 CYS A 52 16.936 0.987 -11.841 1.00 62.13 H new ATOM 788 N GLN A 53 16.041 2.929 -11.015 1.00 64.32 N ATOM 789 CA GLN A 53 16.303 4.348 -10.805 1.00 70.32 C ATOM 790 C GLN A 53 16.497 5.068 -12.135 1.00 55.24 C ATOM 791 O GLN A 53 17.529 4.920 -12.790 1.00 40.11 O ATOM 792 CB GLN A 53 17.540 4.535 -9.925 1.00 42.04 C ATOM 793 CG GLN A 53 18.124 5.937 -9.987 1.00 14.43 C ATOM 794 CD GLN A 53 19.609 5.939 -10.291 1.00 32.11 C ATOM 795 OE1 GLN A 53 20.434 6.192 -9.413 1.00 31.03 O ATOM 796 NE2 GLN A 53 19.958 5.655 -11.540 1.00 53.24 N ATOM 0 H GLN A 53 16.767 2.309 -10.656 1.00 64.32 H new ATOM 0 HA GLN A 53 15.439 4.781 -10.301 1.00 70.32 H new ATOM 0 HB2 GLN A 53 17.279 4.304 -8.892 1.00 42.04 H new ATOM 0 HB3 GLN A 53 18.303 3.819 -10.229 1.00 42.04 H new ATOM 0 HG2 GLN A 53 17.600 6.511 -10.751 1.00 14.43 H new ATOM 0 HG3 GLN A 53 17.951 6.441 -9.036 1.00 14.43 H new ATOM 0 HE21 GLN A 53 19.241 5.451 -12.236 1.00 53.24 H new ATOM 0 HE22 GLN A 53 20.943 5.641 -11.803 1.00 53.24 H new ATOM 805 N THR A 54 15.496 5.849 -12.531 1.00 1.52 N ATOM 806 CA THR A 54 15.555 6.592 -13.783 1.00 63.04 C ATOM 807 C THR A 54 15.297 8.077 -13.555 1.00 61.12 C ATOM 808 O THR A 54 14.594 8.474 -12.625 1.00 63.34 O ATOM 809 CB THR A 54 14.533 6.056 -14.803 1.00 61.43 C ATOM 810 OG1 THR A 54 14.128 7.105 -15.689 1.00 42.03 O ATOM 811 CG2 THR A 54 13.314 5.482 -14.097 1.00 52.40 C ATOM 0 H THR A 54 14.634 5.983 -12.002 1.00 1.52 H new ATOM 0 HA THR A 54 16.560 6.458 -14.182 1.00 63.04 H new ATOM 0 HB THR A 54 15.009 5.261 -15.377 1.00 61.43 H new ATOM 0 HG1 THR A 54 13.479 6.755 -16.335 1.00 42.03 H new ATOM 0 HG21 THR A 54 12.606 5.110 -14.838 1.00 52.40 H new ATOM 0 HG22 THR A 54 13.622 4.664 -13.446 1.00 52.40 H new ATOM 0 HG23 THR A 54 12.839 6.261 -13.500 1.00 52.40 H new ATOM 819 N PRO A 55 15.877 8.919 -14.423 1.00 0.41 N ATOM 820 CA PRO A 55 15.723 10.375 -14.337 1.00 35.42 C ATOM 821 C PRO A 55 14.310 10.829 -14.688 1.00 42.43 C ATOM 822 O PRO A 55 13.745 10.408 -15.698 1.00 13.44 O ATOM 823 CB PRO A 55 16.725 10.899 -15.367 1.00 43.34 C ATOM 824 CG PRO A 55 16.881 9.786 -16.345 1.00 52.44 C ATOM 825 CD PRO A 55 16.728 8.516 -15.555 1.00 52.32 C ATOM 0 HA PRO A 55 15.898 10.745 -13.327 1.00 35.42 H new ATOM 0 HB2 PRO A 55 16.358 11.803 -15.852 1.00 43.34 H new ATOM 0 HB3 PRO A 55 17.677 11.152 -14.900 1.00 43.34 H new ATOM 0 HG2 PRO A 55 16.129 9.849 -17.131 1.00 52.44 H new ATOM 0 HG3 PRO A 55 17.855 9.828 -16.832 1.00 52.44 H new ATOM 0 HD2 PRO A 55 16.263 7.728 -16.147 1.00 52.32 H new ATOM 0 HD3 PRO A 55 17.692 8.134 -15.217 1.00 52.32 H new ATOM 833 N VAL A 56 13.745 11.692 -13.850 1.00 2.15 N ATOM 834 CA VAL A 56 12.399 12.206 -14.073 1.00 31.52 C ATOM 835 C VAL A 56 12.281 13.655 -13.616 1.00 51.32 C ATOM 836 O VAL A 56 11.251 14.299 -13.818 1.00 63.34 O ATOM 837 CB VAL A 56 11.346 11.359 -13.334 1.00 34.21 C ATOM 838 CG1 VAL A 56 11.405 11.619 -11.837 1.00 3.55 C ATOM 839 CG2 VAL A 56 9.954 11.646 -13.878 1.00 65.24 C ATOM 0 H VAL A 56 14.199 12.050 -13.010 1.00 2.15 H new ATOM 0 HA VAL A 56 12.213 12.150 -15.145 1.00 31.52 H new ATOM 0 HB VAL A 56 11.569 10.306 -13.505 1.00 34.21 H new ATOM 0 HG11 VAL A 56 10.654 11.012 -11.332 1.00 3.55 H new ATOM 0 HG12 VAL A 56 12.394 11.359 -11.461 1.00 3.55 H new ATOM 0 HG13 VAL A 56 11.209 12.674 -11.643 1.00 3.55 H new ATOM 0 HG21 VAL A 56 9.223 11.039 -13.345 1.00 65.24 H new ATOM 0 HG22 VAL A 56 9.720 12.701 -13.740 1.00 65.24 H new ATOM 0 HG23 VAL A 56 9.921 11.403 -14.940 1.00 65.24 H new TER 849 VAL A 56