USER MOD reduce.3.24.130724 H: found=0, std=0, add=345, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 342 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 34 SER OG : rot -174:sc= 1.43 USER MOD Set 1.2: A 37 THR OG1 : rot 180:sc= 0.976 USER MOD Set 2.1: A 1 ALA N :NH3+ -108:sc= 0.103 (180deg=0) USER MOD Set 2.2: A 29 TYR OH : rot 165:sc= -0.517 USER MOD Single : A 3 ASN : amide:sc= -0.157 K(o=-0.16,f=-1.9!) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= -0.229 K(o=-0.23,f=-1.1) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.0936 K(o=-0.094,f=-2!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 177:sc= -1.16 USER MOD Single : A 27 TYR OH : rot 120:sc=-0.00983 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 162:sc= -0.0844 (180deg=-0.405) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 GLN :FLIP amide:sc= -0.589 F(o=-1.4,f=-0.59) USER MOD Single : A 46 HIS : no HD1:sc= -0.0627 X(o=-0.063,f=-0.0023) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 1.870 -2.546 2.654 1.00 54.54 N ATOM 2 CA ALA A 1 2.253 -1.609 1.605 1.00 53.24 C ATOM 3 C ALA A 1 3.160 -2.277 0.577 1.00 4.51 C ATOM 4 O ALA A 1 3.481 -3.459 0.694 1.00 62.41 O ATOM 5 CB ALA A 1 2.940 -0.393 2.208 1.00 42.01 C ATOM 0 H1 ALA A 1 0.868 -2.803 2.542 1.00 54.54 H new ATOM 0 H2 ALA A 1 2.457 -3.402 2.586 1.00 54.54 H new ATOM 0 H3 ALA A 1 2.011 -2.103 3.584 1.00 54.54 H new ATOM 0 HA ALA A 1 1.347 -1.284 1.094 1.00 53.24 H new ATOM 0 HB1 ALA A 1 3.220 0.298 1.413 1.00 42.01 H new ATOM 0 HB2 ALA A 1 2.259 0.105 2.898 1.00 42.01 H new ATOM 0 HB3 ALA A 1 3.834 -0.709 2.746 1.00 42.01 H new ATOM 11 N ASP A 2 3.570 -1.512 -0.429 1.00 2.22 N ATOM 12 CA ASP A 2 4.442 -2.030 -1.477 1.00 53.42 C ATOM 13 C ASP A 2 5.791 -1.318 -1.463 1.00 21.22 C ATOM 14 O ASP A 2 5.862 -0.098 -1.599 1.00 14.45 O ATOM 15 CB ASP A 2 3.780 -1.867 -2.846 1.00 50.15 C ATOM 16 CG ASP A 2 2.579 -2.775 -3.020 1.00 75.04 C ATOM 17 OD1 ASP A 2 2.579 -3.879 -2.435 1.00 53.44 O ATOM 18 OD2 ASP A 2 1.638 -2.382 -3.741 1.00 14.11 O ATOM 0 H ASP A 2 3.313 -0.531 -0.541 1.00 2.22 H new ATOM 0 HA ASP A 2 4.609 -3.090 -1.286 1.00 53.42 H new ATOM 0 HB2 ASP A 2 3.470 -0.830 -2.975 1.00 50.15 H new ATOM 0 HB3 ASP A 2 4.510 -2.081 -3.627 1.00 50.15 H new ATOM 23 N ASN A 3 6.860 -2.091 -1.296 1.00 52.42 N ATOM 24 CA ASN A 3 8.207 -1.534 -1.262 1.00 43.03 C ATOM 25 C ASN A 3 8.684 -1.176 -2.667 1.00 34.02 C ATOM 26 O ASN A 3 8.757 -2.034 -3.547 1.00 50.42 O ATOM 27 CB ASN A 3 9.177 -2.529 -0.621 1.00 74.11 C ATOM 28 CG ASN A 3 9.294 -2.337 0.879 1.00 63.24 C ATOM 29 OD1 ASN A 3 8.789 -1.361 1.432 1.00 12.42 O ATOM 30 ND2 ASN A 3 9.964 -3.271 1.544 1.00 63.13 N ATOM 0 H ASN A 3 6.819 -3.104 -1.182 1.00 52.42 H new ATOM 0 HA ASN A 3 8.181 -0.624 -0.663 1.00 43.03 H new ATOM 0 HB2 ASN A 3 8.842 -3.545 -0.830 1.00 74.11 H new ATOM 0 HB3 ASN A 3 10.161 -2.418 -1.077 1.00 74.11 H new ATOM 0 HD21 ASN A 3 10.076 -3.196 2.555 1.00 63.13 H new ATOM 0 HD22 ASN A 3 10.366 -4.064 1.044 1.00 63.13 H new ATOM 37 N LYS A 4 9.007 0.097 -2.869 1.00 60.35 N ATOM 38 CA LYS A 4 9.478 0.570 -4.166 1.00 24.24 C ATOM 39 C LYS A 4 10.998 0.707 -4.175 1.00 74.42 C ATOM 40 O LYS A 4 11.650 0.431 -5.183 1.00 14.41 O ATOM 41 CB LYS A 4 8.832 1.915 -4.506 1.00 64.44 C ATOM 42 CG LYS A 4 7.328 1.937 -4.299 1.00 71.51 C ATOM 43 CD LYS A 4 6.618 1.008 -5.270 1.00 14.12 C ATOM 44 CE LYS A 4 6.448 1.654 -6.636 1.00 43.24 C ATOM 45 NZ LYS A 4 5.508 0.887 -7.500 1.00 4.10 N ATOM 0 H LYS A 4 8.951 0.820 -2.151 1.00 60.35 H new ATOM 0 HA LYS A 4 9.192 -0.164 -4.919 1.00 24.24 H new ATOM 0 HB2 LYS A 4 9.286 2.692 -3.892 1.00 64.44 H new ATOM 0 HB3 LYS A 4 9.051 2.161 -5.545 1.00 64.44 H new ATOM 0 HG2 LYS A 4 7.096 1.641 -3.276 1.00 71.51 H new ATOM 0 HG3 LYS A 4 6.957 2.954 -4.429 1.00 71.51 H new ATOM 0 HD2 LYS A 4 7.186 0.083 -5.372 1.00 14.12 H new ATOM 0 HD3 LYS A 4 5.641 0.739 -4.869 1.00 14.12 H new ATOM 0 HE2 LYS A 4 6.079 2.672 -6.513 1.00 43.24 H new ATOM 0 HE3 LYS A 4 7.418 1.724 -7.128 1.00 43.24 H new ATOM 0 HZ1 LYS A 4 5.419 1.360 -8.422 1.00 4.10 H new ATOM 0 HZ2 LYS A 4 5.872 -0.077 -7.639 1.00 4.10 H new ATOM 0 HZ3 LYS A 4 4.575 0.842 -7.043 1.00 4.10 H new ATOM 59 N CYS A 5 11.556 1.132 -3.047 1.00 11.11 N ATOM 60 CA CYS A 5 12.998 1.304 -2.925 1.00 3.55 C ATOM 61 C CYS A 5 13.728 -0.007 -3.202 1.00 3.51 C ATOM 62 O CYS A 5 14.902 -0.008 -3.571 1.00 61.22 O ATOM 63 CB CYS A 5 13.355 1.814 -1.527 1.00 23.13 C ATOM 64 SG CYS A 5 12.688 0.796 -0.171 1.00 72.14 S ATOM 0 H CYS A 5 11.031 1.364 -2.204 1.00 11.11 H new ATOM 0 HA CYS A 5 13.315 2.039 -3.665 1.00 3.55 H new ATOM 0 HB2 CYS A 5 14.440 1.858 -1.434 1.00 23.13 H new ATOM 0 HB3 CYS A 5 12.984 2.833 -1.418 1.00 23.13 H new ATOM 69 N GLU A 6 13.024 -1.119 -3.021 1.00 70.42 N ATOM 70 CA GLU A 6 13.606 -2.437 -3.252 1.00 14.44 C ATOM 71 C GLU A 6 14.245 -2.515 -4.635 1.00 54.31 C ATOM 72 O GLU A 6 15.230 -3.223 -4.836 1.00 21.11 O ATOM 73 CB GLU A 6 12.537 -3.522 -3.109 1.00 71.43 C ATOM 74 CG GLU A 6 11.606 -3.621 -4.306 1.00 65.35 C ATOM 75 CD GLU A 6 12.115 -4.583 -5.363 1.00 31.34 C ATOM 76 OE1 GLU A 6 12.762 -5.584 -4.990 1.00 62.30 O ATOM 77 OE2 GLU A 6 11.866 -4.335 -6.561 1.00 20.52 O ATOM 0 H GLU A 6 12.051 -1.135 -2.715 1.00 70.42 H new ATOM 0 HA GLU A 6 14.382 -2.600 -2.504 1.00 14.44 H new ATOM 0 HB2 GLU A 6 13.026 -4.485 -2.959 1.00 71.43 H new ATOM 0 HB3 GLU A 6 11.946 -3.322 -2.215 1.00 71.43 H new ATOM 0 HG2 GLU A 6 10.621 -3.945 -3.970 1.00 65.35 H new ATOM 0 HG3 GLU A 6 11.483 -2.633 -4.749 1.00 65.35 H new ATOM 84 N ASN A 7 13.675 -1.781 -5.586 1.00 32.41 N ATOM 85 CA ASN A 7 14.187 -1.768 -6.951 1.00 64.02 C ATOM 86 C ASN A 7 15.108 -0.572 -7.175 1.00 21.31 C ATOM 87 O ASN A 7 16.035 -0.632 -7.983 1.00 0.03 O ATOM 88 CB ASN A 7 13.031 -1.730 -7.952 1.00 52.41 C ATOM 89 CG ASN A 7 13.478 -1.298 -9.336 1.00 35.54 C ATOM 90 OD1 ASN A 7 13.674 -0.111 -9.595 1.00 21.13 O ATOM 91 ND2 ASN A 7 13.640 -2.264 -10.232 1.00 72.35 N ATOM 0 H ASN A 7 12.859 -1.188 -5.436 1.00 32.41 H new ATOM 0 HA ASN A 7 14.762 -2.681 -7.105 1.00 64.02 H new ATOM 0 HB2 ASN A 7 12.574 -2.718 -8.013 1.00 52.41 H new ATOM 0 HB3 ASN A 7 12.264 -1.045 -7.591 1.00 52.41 H new ATOM 0 HD21 ASN A 7 13.939 -2.035 -11.180 1.00 72.35 H new ATOM 0 HD22 ASN A 7 13.466 -3.235 -9.972 1.00 72.35 H new ATOM 98 N SER A 8 14.846 0.513 -6.453 1.00 70.31 N ATOM 99 CA SER A 8 15.649 1.724 -6.575 1.00 33.04 C ATOM 100 C SER A 8 16.773 1.736 -5.543 1.00 51.43 C ATOM 101 O SER A 8 16.530 1.876 -4.344 1.00 13.41 O ATOM 102 CB SER A 8 14.769 2.964 -6.402 1.00 30.43 C ATOM 103 OG SER A 8 14.163 3.334 -7.628 1.00 41.10 O ATOM 0 H SER A 8 14.084 0.578 -5.778 1.00 70.31 H new ATOM 0 HA SER A 8 16.093 1.738 -7.570 1.00 33.04 H new ATOM 0 HB2 SER A 8 13.998 2.766 -5.657 1.00 30.43 H new ATOM 0 HB3 SER A 8 15.371 3.791 -6.026 1.00 30.43 H new ATOM 0 HG SER A 8 13.605 4.128 -7.491 1.00 41.10 H new ATOM 109 N LEU A 9 18.005 1.589 -6.019 1.00 34.15 N ATOM 110 CA LEU A 9 19.168 1.583 -5.139 1.00 25.10 C ATOM 111 C LEU A 9 19.316 2.921 -4.423 1.00 5.34 C ATOM 112 O LEU A 9 19.720 2.973 -3.261 1.00 12.44 O ATOM 113 CB LEU A 9 20.436 1.277 -5.939 1.00 74.04 C ATOM 114 CG LEU A 9 20.972 2.415 -6.808 1.00 2.53 C ATOM 115 CD1 LEU A 9 21.989 3.242 -6.036 1.00 20.13 C ATOM 116 CD2 LEU A 9 21.589 1.866 -8.086 1.00 13.30 C ATOM 0 H LEU A 9 18.224 1.473 -7.008 1.00 34.15 H new ATOM 0 HA LEU A 9 19.022 0.805 -4.390 1.00 25.10 H new ATOM 0 HB2 LEU A 9 21.219 0.980 -5.241 1.00 74.04 H new ATOM 0 HB3 LEU A 9 20.238 0.419 -6.581 1.00 74.04 H new ATOM 0 HG LEU A 9 20.138 3.062 -7.080 1.00 2.53 H new ATOM 0 HD11 LEU A 9 22.360 4.047 -6.670 1.00 20.13 H new ATOM 0 HD12 LEU A 9 21.516 3.666 -5.150 1.00 20.13 H new ATOM 0 HD13 LEU A 9 22.821 2.606 -5.734 1.00 20.13 H new ATOM 0 HD21 LEU A 9 21.965 2.690 -8.692 1.00 13.30 H new ATOM 0 HD22 LEU A 9 22.411 1.196 -7.834 1.00 13.30 H new ATOM 0 HD23 LEU A 9 20.833 1.318 -8.648 1.00 13.30 H new ATOM 128 N ARG A 10 18.986 4.001 -5.123 1.00 14.30 N ATOM 129 CA ARG A 10 19.081 5.340 -4.553 1.00 72.05 C ATOM 130 C ARG A 10 18.015 5.552 -3.482 1.00 24.11 C ATOM 131 O ARG A 10 18.299 6.078 -2.406 1.00 3.22 O ATOM 132 CB ARG A 10 18.933 6.396 -5.651 1.00 20.34 C ATOM 133 CG ARG A 10 20.259 6.863 -6.229 1.00 32.20 C ATOM 134 CD ARG A 10 20.127 8.223 -6.895 1.00 44.43 C ATOM 135 NE ARG A 10 21.422 8.880 -7.058 1.00 15.41 N ATOM 136 CZ ARG A 10 21.586 10.032 -7.699 1.00 15.31 C ATOM 137 NH1 ARG A 10 20.542 10.651 -8.234 1.00 43.30 N ATOM 138 NH2 ARG A 10 22.795 10.568 -7.805 1.00 60.50 N ATOM 0 H ARG A 10 18.650 3.975 -6.086 1.00 14.30 H new ATOM 0 HA ARG A 10 20.062 5.442 -4.090 1.00 72.05 H new ATOM 0 HB2 ARG A 10 18.319 5.989 -6.455 1.00 20.34 H new ATOM 0 HB3 ARG A 10 18.399 7.256 -5.247 1.00 20.34 H new ATOM 0 HG2 ARG A 10 21.005 6.916 -5.436 1.00 32.20 H new ATOM 0 HG3 ARG A 10 20.618 6.134 -6.956 1.00 32.20 H new ATOM 0 HD2 ARG A 10 19.655 8.105 -7.870 1.00 44.43 H new ATOM 0 HD3 ARG A 10 19.471 8.857 -6.298 1.00 44.43 H new ATOM 0 HE ARG A 10 22.245 8.430 -6.658 1.00 15.41 H new ATOM 0 HH11 ARG A 10 19.611 10.243 -8.154 1.00 43.30 H new ATOM 0 HH12 ARG A 10 20.670 11.535 -8.726 1.00 43.30 H new ATOM 0 HH21 ARG A 10 23.600 10.096 -7.394 1.00 60.50 H new ATOM 0 HH22 ARG A 10 22.919 11.453 -8.297 1.00 60.50 H new ATOM 152 N ARG A 11 16.789 5.139 -3.784 1.00 51.14 N ATOM 153 CA ARG A 11 15.681 5.285 -2.848 1.00 51.42 C ATOM 154 C ARG A 11 15.941 4.493 -1.570 1.00 51.41 C ATOM 155 O ARG A 11 15.569 4.921 -0.478 1.00 20.11 O ATOM 156 CB ARG A 11 14.375 4.818 -3.494 1.00 11.24 C ATOM 157 CG ARG A 11 13.139 5.141 -2.670 1.00 30.11 C ATOM 158 CD ARG A 11 12.625 6.542 -2.962 1.00 3.12 C ATOM 159 NE ARG A 11 11.781 6.578 -4.153 1.00 14.44 N ATOM 160 CZ ARG A 11 11.108 7.655 -4.544 1.00 45.23 C ATOM 161 NH1 ARG A 11 11.183 8.778 -3.843 1.00 54.35 N ATOM 162 NH2 ARG A 11 10.361 7.610 -5.639 1.00 53.05 N ATOM 0 H ARG A 11 16.538 4.700 -4.670 1.00 51.14 H new ATOM 0 HA ARG A 11 15.593 6.340 -2.589 1.00 51.42 H new ATOM 0 HB2 ARG A 11 14.279 5.282 -4.475 1.00 11.24 H new ATOM 0 HB3 ARG A 11 14.423 3.741 -3.654 1.00 11.24 H new ATOM 0 HG2 ARG A 11 12.357 4.413 -2.885 1.00 30.11 H new ATOM 0 HG3 ARG A 11 13.374 5.052 -1.609 1.00 30.11 H new ATOM 0 HD2 ARG A 11 12.058 6.906 -2.105 1.00 3.12 H new ATOM 0 HD3 ARG A 11 13.470 7.218 -3.096 1.00 3.12 H new ATOM 0 HE ARG A 11 11.704 5.731 -4.715 1.00 14.44 H new ATOM 0 HH11 ARG A 11 11.758 8.817 -3.002 1.00 54.35 H new ATOM 0 HH12 ARG A 11 10.665 9.603 -4.145 1.00 54.35 H new ATOM 0 HH21 ARG A 11 10.303 6.748 -6.182 1.00 53.05 H new ATOM 0 HH22 ARG A 11 9.845 8.437 -5.938 1.00 53.05 H new ATOM 176 N GLU A 12 16.581 3.338 -1.716 1.00 61.51 N ATOM 177 CA GLU A 12 16.889 2.486 -0.573 1.00 60.02 C ATOM 178 C GLU A 12 17.999 3.097 0.277 1.00 22.10 C ATOM 179 O GLU A 12 17.868 3.216 1.496 1.00 52.25 O ATOM 180 CB GLU A 12 17.302 1.090 -1.045 1.00 45.53 C ATOM 181 CG GLU A 12 17.119 0.012 0.009 1.00 5.03 C ATOM 182 CD GLU A 12 16.812 -1.346 -0.592 1.00 1.30 C ATOM 183 OE1 GLU A 12 16.865 -1.471 -1.833 1.00 61.31 O ATOM 184 OE2 GLU A 12 16.519 -2.283 0.180 1.00 54.22 O ATOM 0 H GLU A 12 16.896 2.970 -2.614 1.00 61.51 H new ATOM 0 HA GLU A 12 15.990 2.403 0.038 1.00 60.02 H new ATOM 0 HB2 GLU A 12 16.718 0.827 -1.927 1.00 45.53 H new ATOM 0 HB3 GLU A 12 18.348 1.114 -1.350 1.00 45.53 H new ATOM 0 HG2 GLU A 12 18.024 -0.058 0.612 1.00 5.03 H new ATOM 0 HG3 GLU A 12 16.310 0.299 0.680 1.00 5.03 H new ATOM 191 N ILE A 13 19.092 3.481 -0.374 1.00 54.24 N ATOM 192 CA ILE A 13 20.224 4.080 0.321 1.00 62.01 C ATOM 193 C ILE A 13 19.846 5.426 0.930 1.00 21.32 C ATOM 194 O ILE A 13 20.363 5.811 1.979 1.00 74.14 O ATOM 195 CB ILE A 13 21.425 4.276 -0.623 1.00 71.15 C ATOM 196 CG1 ILE A 13 21.859 2.934 -1.217 1.00 51.12 C ATOM 197 CG2 ILE A 13 22.580 4.932 0.118 1.00 63.32 C ATOM 198 CD1 ILE A 13 22.666 3.069 -2.490 1.00 14.04 C ATOM 0 H ILE A 13 19.217 3.388 -1.382 1.00 54.24 H new ATOM 0 HA ILE A 13 20.506 3.390 1.116 1.00 62.01 H new ATOM 0 HB ILE A 13 21.123 4.933 -1.439 1.00 71.15 H new ATOM 0 HG12 ILE A 13 22.449 2.393 -0.478 1.00 51.12 H new ATOM 0 HG13 ILE A 13 20.973 2.332 -1.420 1.00 51.12 H new ATOM 0 HG21 ILE A 13 23.421 5.064 -0.563 1.00 63.32 H new ATOM 0 HG22 ILE A 13 22.264 5.904 0.497 1.00 63.32 H new ATOM 0 HG23 ILE A 13 22.884 4.299 0.952 1.00 63.32 H new ATOM 0 HD11 ILE A 13 22.939 2.079 -2.854 1.00 14.04 H new ATOM 0 HD12 ILE A 13 22.071 3.582 -3.245 1.00 14.04 H new ATOM 0 HD13 ILE A 13 23.570 3.643 -2.288 1.00 14.04 H new ATOM 210 N ALA A 14 18.940 6.136 0.266 1.00 10.04 N ATOM 211 CA ALA A 14 18.489 7.437 0.744 1.00 3.25 C ATOM 212 C ALA A 14 17.641 7.296 2.004 1.00 63.31 C ATOM 213 O ALA A 14 17.757 8.093 2.936 1.00 61.45 O ATOM 214 CB ALA A 14 17.706 8.157 -0.343 1.00 60.25 C ATOM 0 H ALA A 14 18.504 5.832 -0.605 1.00 10.04 H new ATOM 0 HA ALA A 14 19.369 8.029 0.994 1.00 3.25 H new ATOM 0 HB1 ALA A 14 17.376 9.127 0.028 1.00 60.25 H new ATOM 0 HB2 ALA A 14 18.343 8.300 -1.216 1.00 60.25 H new ATOM 0 HB3 ALA A 14 16.837 7.560 -0.622 1.00 60.25 H new ATOM 220 N CYS A 15 16.788 6.277 2.026 1.00 40.32 N ATOM 221 CA CYS A 15 15.919 6.032 3.170 1.00 30.42 C ATOM 222 C CYS A 15 16.725 5.542 4.370 1.00 71.10 C ATOM 223 O CYS A 15 16.501 5.974 5.500 1.00 52.02 O ATOM 224 CB CYS A 15 14.845 5.004 2.810 1.00 74.32 C ATOM 225 SG CYS A 15 13.332 5.728 2.098 1.00 31.43 S ATOM 0 H CYS A 15 16.680 5.608 1.264 1.00 40.32 H new ATOM 0 HA CYS A 15 15.438 6.973 3.437 1.00 30.42 H new ATOM 0 HB2 CYS A 15 15.263 4.291 2.099 1.00 74.32 H new ATOM 0 HB3 CYS A 15 14.580 4.443 3.706 1.00 74.32 H new ATOM 230 N GLY A 16 17.665 4.637 4.115 1.00 31.40 N ATOM 231 CA GLY A 16 18.490 4.103 5.183 1.00 40.11 C ATOM 232 C GLY A 16 19.175 5.192 5.985 1.00 23.51 C ATOM 233 O GLY A 16 19.220 5.130 7.213 1.00 1.34 O ATOM 0 H GLY A 16 17.870 4.264 3.188 1.00 31.40 H new ATOM 0 HA2 GLY A 16 17.872 3.500 5.848 1.00 40.11 H new ATOM 0 HA3 GLY A 16 19.244 3.439 4.759 1.00 40.11 H new ATOM 237 N GLN A 17 19.711 6.189 5.289 1.00 24.12 N ATOM 238 CA GLN A 17 20.400 7.294 5.945 1.00 11.04 C ATOM 239 C GLN A 17 19.424 8.137 6.760 1.00 71.40 C ATOM 240 O GLN A 17 19.619 8.348 7.957 1.00 31.13 O ATOM 241 CB GLN A 17 21.107 8.170 4.909 1.00 35.23 C ATOM 242 CG GLN A 17 22.351 7.528 4.318 1.00 44.21 C ATOM 243 CD GLN A 17 23.301 8.544 3.715 1.00 41.32 C ATOM 244 OE1 GLN A 17 23.221 9.737 4.009 1.00 3.24 O ATOM 245 NE2 GLN A 17 24.208 8.076 2.865 1.00 12.11 N ATOM 0 H GLN A 17 19.682 6.254 4.272 1.00 24.12 H new ATOM 0 HA GLN A 17 21.143 6.874 6.623 1.00 11.04 H new ATOM 0 HB2 GLN A 17 20.410 8.401 4.104 1.00 35.23 H new ATOM 0 HB3 GLN A 17 21.382 9.117 5.373 1.00 35.23 H new ATOM 0 HG2 GLN A 17 22.870 6.967 5.095 1.00 44.21 H new ATOM 0 HG3 GLN A 17 22.056 6.812 3.551 1.00 44.21 H new ATOM 0 HE21 GLN A 17 24.239 7.079 2.650 1.00 12.11 H new ATOM 0 HE22 GLN A 17 24.874 8.713 2.428 1.00 12.11 H new ATOM 254 N CYS A 18 18.373 8.616 6.103 1.00 10.22 N ATOM 255 CA CYS A 18 17.366 9.437 6.765 1.00 21.33 C ATOM 256 C CYS A 18 16.761 8.700 7.957 1.00 63.32 C ATOM 257 O CYS A 18 16.374 9.316 8.949 1.00 12.24 O ATOM 258 CB CYS A 18 16.263 9.824 5.778 1.00 65.43 C ATOM 259 SG CYS A 18 16.523 11.434 4.967 1.00 42.03 S ATOM 0 H CYS A 18 18.196 8.450 5.112 1.00 10.22 H new ATOM 0 HA CYS A 18 17.853 10.342 7.128 1.00 21.33 H new ATOM 0 HB2 CYS A 18 16.188 9.052 5.013 1.00 65.43 H new ATOM 0 HB3 CYS A 18 15.309 9.845 6.305 1.00 65.43 H new ATOM 264 N ARG A 19 16.684 7.377 7.850 1.00 4.24 N ATOM 265 CA ARG A 19 16.126 6.556 8.918 1.00 43.01 C ATOM 266 C ARG A 19 16.868 6.793 10.230 1.00 30.22 C ATOM 267 O ARG A 19 16.266 6.794 11.304 1.00 75.31 O ATOM 268 CB ARG A 19 16.196 5.075 8.541 1.00 53.15 C ATOM 269 CG ARG A 19 15.722 4.143 9.644 1.00 63.35 C ATOM 270 CD ARG A 19 15.892 2.684 9.250 1.00 31.55 C ATOM 271 NE ARG A 19 14.654 1.925 9.413 1.00 3.41 N ATOM 272 CZ ARG A 19 14.611 0.602 9.514 1.00 62.45 C ATOM 273 NH1 ARG A 19 15.731 -0.107 9.469 1.00 41.22 N ATOM 274 NH2 ARG A 19 13.446 -0.016 9.660 1.00 61.43 N ATOM 0 H ARG A 19 17.001 6.851 7.035 1.00 4.24 H new ATOM 0 HA ARG A 19 15.083 6.841 9.054 1.00 43.01 H new ATOM 0 HB2 ARG A 19 15.591 4.907 7.650 1.00 53.15 H new ATOM 0 HB3 ARG A 19 17.224 4.823 8.281 1.00 53.15 H new ATOM 0 HG2 ARG A 19 16.283 4.343 10.557 1.00 63.35 H new ATOM 0 HG3 ARG A 19 14.673 4.342 9.865 1.00 63.35 H new ATOM 0 HD2 ARG A 19 16.220 2.625 8.212 1.00 31.55 H new ATOM 0 HD3 ARG A 19 16.676 2.233 9.858 1.00 31.55 H new ATOM 0 HE ARG A 19 13.774 2.440 9.451 1.00 3.41 H new ATOM 0 HH11 ARG A 19 16.629 0.364 9.357 1.00 41.22 H new ATOM 0 HH12 ARG A 19 15.695 -1.123 9.547 1.00 41.22 H new ATOM 0 HH21 ARG A 19 12.582 0.525 9.695 1.00 61.43 H new ATOM 0 HH22 ARG A 19 13.414 -1.033 9.737 1.00 61.43 H new ATOM 288 N ASP A 20 18.178 6.992 10.136 1.00 51.54 N ATOM 289 CA ASP A 20 19.002 7.231 11.315 1.00 61.12 C ATOM 290 C ASP A 20 18.892 8.683 11.771 1.00 73.55 C ATOM 291 O ASP A 20 18.626 8.959 12.941 1.00 64.04 O ATOM 292 CB ASP A 20 20.463 6.885 11.021 1.00 52.43 C ATOM 293 CG ASP A 20 21.339 6.975 12.255 1.00 73.12 C ATOM 294 OD1 ASP A 20 20.785 7.029 13.373 1.00 20.12 O ATOM 295 OD2 ASP A 20 22.578 6.990 12.102 1.00 11.25 O ATOM 0 H ASP A 20 18.692 6.993 9.255 1.00 51.54 H new ATOM 0 HA ASP A 20 18.639 6.589 12.117 1.00 61.12 H new ATOM 0 HB2 ASP A 20 20.519 5.876 10.612 1.00 52.43 H new ATOM 0 HB3 ASP A 20 20.847 7.561 10.257 1.00 52.43 H new ATOM 300 N LYS A 21 19.098 9.607 10.839 1.00 41.11 N ATOM 301 CA LYS A 21 19.022 11.031 11.143 1.00 11.02 C ATOM 302 C LYS A 21 17.661 11.390 11.731 1.00 31.32 C ATOM 303 O LYS A 21 17.569 11.872 12.860 1.00 32.32 O ATOM 304 CB LYS A 21 19.278 11.858 9.881 1.00 32.30 C ATOM 305 CG LYS A 21 20.605 11.548 9.210 1.00 10.41 C ATOM 306 CD LYS A 21 21.177 12.773 8.515 1.00 71.51 C ATOM 307 CE LYS A 21 22.025 13.606 9.463 1.00 41.52 C ATOM 308 NZ LYS A 21 22.823 14.633 8.736 1.00 31.31 N ATOM 0 H LYS A 21 19.319 9.395 9.866 1.00 41.11 H new ATOM 0 HA LYS A 21 19.790 11.260 11.882 1.00 11.02 H new ATOM 0 HB2 LYS A 21 18.471 11.680 9.170 1.00 32.30 H new ATOM 0 HB3 LYS A 21 19.249 12.917 10.138 1.00 32.30 H new ATOM 0 HG2 LYS A 21 21.314 11.186 9.954 1.00 10.41 H new ATOM 0 HG3 LYS A 21 20.468 10.747 8.484 1.00 10.41 H new ATOM 0 HD2 LYS A 21 21.782 12.460 7.664 1.00 71.51 H new ATOM 0 HD3 LYS A 21 20.363 13.383 8.122 1.00 71.51 H new ATOM 0 HE2 LYS A 21 21.380 14.096 10.192 1.00 41.52 H new ATOM 0 HE3 LYS A 21 22.696 12.952 10.020 1.00 41.52 H new ATOM 0 HZ1 LYS A 21 23.388 15.180 9.417 1.00 31.31 H new ATOM 0 HZ2 LYS A 21 23.457 14.164 8.058 1.00 31.31 H new ATOM 0 HZ3 LYS A 21 22.182 15.273 8.225 1.00 31.31 H new ATOM 322 N VAL A 22 16.606 11.150 10.959 1.00 72.01 N ATOM 323 CA VAL A 22 15.249 11.445 11.405 1.00 44.34 C ATOM 324 C VAL A 22 14.970 10.821 12.767 1.00 24.11 C ATOM 325 O VAL A 22 14.175 11.341 13.550 1.00 40.00 O ATOM 326 CB VAL A 22 14.204 10.936 10.395 1.00 55.11 C ATOM 327 CG1 VAL A 22 12.798 11.288 10.858 1.00 2.32 C ATOM 328 CG2 VAL A 22 14.477 11.507 9.012 1.00 53.42 C ATOM 0 H VAL A 22 16.665 10.752 10.022 1.00 72.01 H new ATOM 0 HA VAL A 22 15.170 12.529 11.483 1.00 44.34 H new ATOM 0 HB VAL A 22 14.280 9.850 10.336 1.00 55.11 H new ATOM 0 HG11 VAL A 22 12.073 10.920 10.132 1.00 2.32 H new ATOM 0 HG12 VAL A 22 12.608 10.826 11.827 1.00 2.32 H new ATOM 0 HG13 VAL A 22 12.705 12.370 10.948 1.00 2.32 H new ATOM 0 HG21 VAL A 22 13.729 11.137 8.311 1.00 53.42 H new ATOM 0 HG22 VAL A 22 14.430 12.595 9.052 1.00 53.42 H new ATOM 0 HG23 VAL A 22 15.469 11.199 8.680 1.00 53.42 H new ATOM 338 N LYS A 23 15.631 9.702 13.045 1.00 35.13 N ATOM 339 CA LYS A 23 15.456 9.005 14.314 1.00 3.54 C ATOM 340 C LYS A 23 13.996 8.621 14.528 1.00 73.11 C ATOM 341 O LYS A 23 13.411 8.915 15.571 1.00 22.23 O ATOM 342 CB LYS A 23 15.938 9.883 15.472 1.00 40.33 C ATOM 343 CG LYS A 23 17.444 9.862 15.665 1.00 44.31 C ATOM 344 CD LYS A 23 17.860 10.653 16.894 1.00 41.42 C ATOM 345 CE LYS A 23 19.370 10.645 17.078 1.00 51.04 C ATOM 346 NZ LYS A 23 19.773 11.236 18.384 1.00 70.41 N ATOM 0 H LYS A 23 16.293 9.258 12.408 1.00 35.13 H new ATOM 0 HA LYS A 23 16.052 8.093 14.284 1.00 3.54 H new ATOM 0 HB2 LYS A 23 15.617 10.910 15.296 1.00 40.33 H new ATOM 0 HB3 LYS A 23 15.457 9.552 16.393 1.00 40.33 H new ATOM 0 HG2 LYS A 23 17.785 8.831 15.762 1.00 44.31 H new ATOM 0 HG3 LYS A 23 17.931 10.277 14.782 1.00 44.31 H new ATOM 0 HD2 LYS A 23 17.509 11.681 16.802 1.00 41.42 H new ATOM 0 HD3 LYS A 23 17.383 10.231 17.778 1.00 41.42 H new ATOM 0 HE2 LYS A 23 19.738 9.621 17.014 1.00 51.04 H new ATOM 0 HE3 LYS A 23 19.838 11.203 16.267 1.00 51.04 H new ATOM 0 HZ1 LYS A 23 20.809 11.212 18.471 1.00 70.41 H new ATOM 0 HZ2 LYS A 23 19.444 12.221 18.435 1.00 70.41 H new ATOM 0 HZ3 LYS A 23 19.348 10.688 19.159 1.00 70.41 H new ATOM 360 N THR A 24 13.411 7.960 13.533 1.00 13.44 N ATOM 361 CA THR A 24 12.019 7.535 13.613 1.00 51.44 C ATOM 362 C THR A 24 11.866 6.074 13.206 1.00 43.20 C ATOM 363 O THR A 24 12.197 5.695 12.082 1.00 30.24 O ATOM 364 CB THR A 24 11.115 8.403 12.717 1.00 73.22 C ATOM 365 OG1 THR A 24 11.179 9.771 13.134 1.00 4.10 O ATOM 366 CG2 THR A 24 9.674 7.918 12.772 1.00 52.35 C ATOM 0 H THR A 24 13.880 7.708 12.663 1.00 13.44 H new ATOM 0 HA THR A 24 11.711 7.654 14.652 1.00 51.44 H new ATOM 0 HB THR A 24 11.472 8.320 11.690 1.00 73.22 H new ATOM 0 HG1 THR A 24 10.641 10.323 12.529 1.00 4.10 H new ATOM 0 HG21 THR A 24 9.054 8.546 12.132 1.00 52.35 H new ATOM 0 HG22 THR A 24 9.624 6.886 12.426 1.00 52.35 H new ATOM 0 HG23 THR A 24 9.310 7.975 13.798 1.00 52.35 H new ATOM 374 N ASP A 25 11.363 5.258 14.126 1.00 43.51 N ATOM 375 CA ASP A 25 11.165 3.838 13.862 1.00 0.01 C ATOM 376 C ASP A 25 10.124 3.629 12.766 1.00 25.13 C ATOM 377 O ASP A 25 8.984 4.075 12.886 1.00 62.12 O ATOM 378 CB ASP A 25 10.732 3.116 15.139 1.00 75.02 C ATOM 379 CG ASP A 25 11.886 2.886 16.094 1.00 31.22 C ATOM 380 OD1 ASP A 25 12.235 3.824 16.841 1.00 13.21 O ATOM 381 OD2 ASP A 25 12.440 1.767 16.096 1.00 61.13 O ATOM 0 H ASP A 25 11.085 5.556 15.061 1.00 43.51 H new ATOM 0 HA ASP A 25 12.113 3.421 13.522 1.00 0.01 H new ATOM 0 HB2 ASP A 25 9.961 3.701 15.640 1.00 75.02 H new ATOM 0 HB3 ASP A 25 10.285 2.157 14.877 1.00 75.02 H new ATOM 386 N GLY A 26 10.526 2.948 11.697 1.00 25.24 N ATOM 387 CA GLY A 26 9.617 2.693 10.595 1.00 25.33 C ATOM 388 C GLY A 26 9.718 3.742 9.506 1.00 12.12 C ATOM 389 O GLY A 26 8.961 3.713 8.535 1.00 3.42 O ATOM 0 H GLY A 26 11.465 2.568 11.575 1.00 25.24 H new ATOM 0 HA2 GLY A 26 9.831 1.712 10.171 1.00 25.33 H new ATOM 0 HA3 GLY A 26 8.594 2.662 10.971 1.00 25.33 H new ATOM 393 N TYR A 27 10.653 4.672 9.667 1.00 34.03 N ATOM 394 CA TYR A 27 10.846 5.738 8.692 1.00 44.03 C ATOM 395 C TYR A 27 11.299 5.172 7.349 1.00 55.20 C ATOM 396 O TYR A 27 10.761 5.527 6.300 1.00 44.54 O ATOM 397 CB TYR A 27 11.875 6.747 9.205 1.00 22.10 C ATOM 398 CG TYR A 27 11.886 8.047 8.433 1.00 33.01 C ATOM 399 CD1 TYR A 27 11.073 9.109 8.811 1.00 33.52 C ATOM 400 CD2 TYR A 27 12.708 8.214 7.325 1.00 34.35 C ATOM 401 CE1 TYR A 27 11.078 10.298 8.109 1.00 43.13 C ATOM 402 CE2 TYR A 27 12.721 9.400 6.618 1.00 51.01 C ATOM 403 CZ TYR A 27 11.904 10.439 7.013 1.00 4.12 C ATOM 404 OH TYR A 27 11.914 11.622 6.310 1.00 33.02 O ATOM 0 H TYR A 27 11.289 4.709 10.464 1.00 34.03 H new ATOM 0 HA TYR A 27 9.891 6.243 8.550 1.00 44.03 H new ATOM 0 HB2 TYR A 27 11.671 6.959 10.255 1.00 22.10 H new ATOM 0 HB3 TYR A 27 12.867 6.298 9.157 1.00 22.10 H new ATOM 0 HD1 TYR A 27 10.426 9.002 9.669 1.00 33.52 H new ATOM 0 HD2 TYR A 27 13.348 7.402 7.012 1.00 34.35 H new ATOM 0 HE1 TYR A 27 10.439 11.113 8.416 1.00 43.13 H new ATOM 0 HE2 TYR A 27 13.367 9.514 5.760 1.00 51.01 H new ATOM 0 HH TYR A 27 12.815 12.007 6.330 1.00 33.02 H new ATOM 414 N PHE A 28 12.290 4.288 7.391 1.00 50.35 N ATOM 415 CA PHE A 28 12.816 3.672 6.178 1.00 1.01 C ATOM 416 C PHE A 28 11.695 3.038 5.360 1.00 22.40 C ATOM 417 O PHE A 28 11.598 3.249 4.151 1.00 12.40 O ATOM 418 CB PHE A 28 13.865 2.616 6.531 1.00 25.05 C ATOM 419 CG PHE A 28 14.302 1.788 5.357 1.00 41.23 C ATOM 420 CD1 PHE A 28 13.619 0.632 5.015 1.00 1.00 C ATOM 421 CD2 PHE A 28 15.395 2.166 4.594 1.00 50.43 C ATOM 422 CE1 PHE A 28 14.019 -0.132 3.935 1.00 3.20 C ATOM 423 CE2 PHE A 28 15.800 1.407 3.512 1.00 34.22 C ATOM 424 CZ PHE A 28 15.110 0.257 3.182 1.00 61.41 C ATOM 0 H PHE A 28 12.745 3.982 8.251 1.00 50.35 H new ATOM 0 HA PHE A 28 13.284 4.452 5.577 1.00 1.01 H new ATOM 0 HB2 PHE A 28 14.736 3.111 6.961 1.00 25.05 H new ATOM 0 HB3 PHE A 28 13.461 1.957 7.300 1.00 25.05 H new ATOM 0 HD1 PHE A 28 12.764 0.324 5.599 1.00 1.00 H new ATOM 0 HD2 PHE A 28 15.937 3.065 4.848 1.00 50.43 H new ATOM 0 HE1 PHE A 28 13.479 -1.032 3.680 1.00 3.20 H new ATOM 0 HE2 PHE A 28 16.654 1.713 2.926 1.00 34.22 H new ATOM 0 HZ PHE A 28 15.423 -0.337 2.336 1.00 61.41 H new ATOM 434 N TYR A 29 10.852 2.258 6.028 1.00 51.41 N ATOM 435 CA TYR A 29 9.739 1.590 5.363 1.00 3.04 C ATOM 436 C TYR A 29 8.650 2.590 4.986 1.00 20.55 C ATOM 437 O TYR A 29 7.864 2.351 4.070 1.00 65.10 O ATOM 438 CB TYR A 29 9.158 0.502 6.267 1.00 33.41 C ATOM 439 CG TYR A 29 8.033 -0.280 5.627 1.00 60.24 C ATOM 440 CD1 TYR A 29 8.299 -1.339 4.766 1.00 13.44 C ATOM 441 CD2 TYR A 29 6.705 0.040 5.881 1.00 42.04 C ATOM 442 CE1 TYR A 29 7.274 -2.055 4.178 1.00 25.42 C ATOM 443 CE2 TYR A 29 5.675 -0.672 5.298 1.00 33.11 C ATOM 444 CZ TYR A 29 5.964 -1.719 4.448 1.00 43.44 C ATOM 445 OH TYR A 29 4.941 -2.430 3.864 1.00 14.53 O ATOM 0 H TYR A 29 10.918 2.073 7.029 1.00 51.41 H new ATOM 0 HA TYR A 29 10.117 1.131 4.449 1.00 3.04 H new ATOM 0 HB2 TYR A 29 9.954 -0.187 6.549 1.00 33.41 H new ATOM 0 HB3 TYR A 29 8.793 0.961 7.186 1.00 33.41 H new ATOM 0 HD1 TYR A 29 9.324 -1.606 4.553 1.00 13.44 H new ATOM 0 HD2 TYR A 29 6.474 0.859 6.546 1.00 42.04 H new ATOM 0 HE1 TYR A 29 7.498 -2.874 3.510 1.00 25.42 H new ATOM 0 HE2 TYR A 29 4.648 -0.410 5.507 1.00 33.11 H new ATOM 0 HH TYR A 29 4.100 -2.234 4.328 1.00 14.53 H new ATOM 455 N GLU A 30 8.611 3.710 5.701 1.00 42.02 N ATOM 456 CA GLU A 30 7.619 4.746 5.442 1.00 54.32 C ATOM 457 C GLU A 30 7.948 5.507 4.161 1.00 40.23 C ATOM 458 O GLU A 30 7.117 5.617 3.259 1.00 71.42 O ATOM 459 CB GLU A 30 7.544 5.719 6.621 1.00 63.32 C ATOM 460 CG GLU A 30 6.361 6.670 6.552 1.00 62.41 C ATOM 461 CD GLU A 30 5.134 6.126 7.258 1.00 2.31 C ATOM 462 OE1 GLU A 30 4.586 5.104 6.795 1.00 2.30 O ATOM 463 OE2 GLU A 30 4.722 6.724 8.275 1.00 63.24 O ATOM 0 H GLU A 30 9.254 3.923 6.463 1.00 42.02 H new ATOM 0 HA GLU A 30 6.650 4.262 5.318 1.00 54.32 H new ATOM 0 HB2 GLU A 30 7.487 5.149 7.548 1.00 63.32 H new ATOM 0 HB3 GLU A 30 8.465 6.301 6.660 1.00 63.32 H new ATOM 0 HG2 GLU A 30 6.640 7.624 6.999 1.00 62.41 H new ATOM 0 HG3 GLU A 30 6.118 6.866 5.508 1.00 62.41 H new ATOM 470 N CYS A 31 9.167 6.032 4.088 1.00 14.22 N ATOM 471 CA CYS A 31 9.608 6.784 2.920 1.00 74.04 C ATOM 472 C CYS A 31 9.684 5.883 1.690 1.00 5.04 C ATOM 473 O CYS A 31 9.529 6.343 0.559 1.00 43.32 O ATOM 474 CB CYS A 31 10.973 7.423 3.183 1.00 34.35 C ATOM 475 SG CYS A 31 12.263 6.239 3.684 1.00 64.30 S ATOM 0 H CYS A 31 9.867 5.950 4.825 1.00 14.22 H new ATOM 0 HA CYS A 31 8.878 7.570 2.729 1.00 74.04 H new ATOM 0 HB2 CYS A 31 11.300 7.940 2.281 1.00 34.35 H new ATOM 0 HB3 CYS A 31 10.865 8.178 3.962 1.00 34.35 H new ATOM 480 N CYS A 32 9.925 4.597 1.921 1.00 73.42 N ATOM 481 CA CYS A 32 10.023 3.630 0.834 1.00 74.11 C ATOM 482 C CYS A 32 8.696 3.513 0.089 1.00 41.24 C ATOM 483 O CYS A 32 8.660 3.137 -1.084 1.00 0.15 O ATOM 484 CB CYS A 32 10.437 2.261 1.377 1.00 62.11 C ATOM 485 SG CYS A 32 12.235 1.967 1.359 1.00 10.31 S ATOM 0 H CYS A 32 10.056 4.200 2.851 1.00 73.42 H new ATOM 0 HA CYS A 32 10.783 3.982 0.136 1.00 74.11 H new ATOM 0 HB2 CYS A 32 10.074 2.163 2.400 1.00 62.11 H new ATOM 0 HB3 CYS A 32 9.947 1.485 0.789 1.00 62.11 H new ATOM 490 N THR A 33 7.606 3.839 0.777 1.00 62.22 N ATOM 491 CA THR A 33 6.278 3.770 0.182 1.00 54.12 C ATOM 492 C THR A 33 5.545 5.100 0.318 1.00 33.31 C ATOM 493 O THR A 33 4.319 5.157 0.219 1.00 61.13 O ATOM 494 CB THR A 33 5.429 2.660 0.830 1.00 54.14 C ATOM 495 OG1 THR A 33 5.021 3.059 2.143 1.00 21.42 O ATOM 496 CG2 THR A 33 6.210 1.358 0.909 1.00 64.51 C ATOM 0 H THR A 33 7.618 4.154 1.747 1.00 62.22 H new ATOM 0 HA THR A 33 6.416 3.541 -0.875 1.00 54.12 H new ATOM 0 HB THR A 33 4.547 2.498 0.210 1.00 54.14 H new ATOM 0 HG1 THR A 33 4.480 2.349 2.548 1.00 21.42 H new ATOM 0 HG21 THR A 33 5.590 0.589 1.370 1.00 64.51 H new ATOM 0 HG22 THR A 33 6.493 1.042 -0.095 1.00 64.51 H new ATOM 0 HG23 THR A 33 7.108 1.508 1.509 1.00 64.51 H new ATOM 504 N SER A 34 6.303 6.168 0.546 1.00 72.53 N ATOM 505 CA SER A 34 5.724 7.497 0.699 1.00 43.22 C ATOM 506 C SER A 34 6.502 8.525 -0.117 1.00 50.33 C ATOM 507 O SER A 34 7.592 8.946 0.271 1.00 41.05 O ATOM 508 CB SER A 34 5.711 7.904 2.174 1.00 41.15 C ATOM 509 OG SER A 34 5.095 9.168 2.348 1.00 14.04 O ATOM 0 H SER A 34 7.319 6.138 0.629 1.00 72.53 H new ATOM 0 HA SER A 34 4.699 7.465 0.329 1.00 43.22 H new ATOM 0 HB2 SER A 34 5.178 7.153 2.757 1.00 41.15 H new ATOM 0 HB3 SER A 34 6.732 7.938 2.554 1.00 41.15 H new ATOM 0 HG SER A 34 5.187 9.451 3.282 1.00 14.04 H new ATOM 515 N ASP A 35 5.933 8.925 -1.249 1.00 44.23 N ATOM 516 CA ASP A 35 6.572 9.905 -2.121 1.00 74.30 C ATOM 517 C ASP A 35 6.656 11.266 -1.438 1.00 54.44 C ATOM 518 O ASP A 35 7.592 12.031 -1.669 1.00 64.22 O ATOM 519 CB ASP A 35 5.801 10.027 -3.437 1.00 22.43 C ATOM 520 CG ASP A 35 6.686 10.466 -4.587 1.00 32.30 C ATOM 521 OD1 ASP A 35 7.603 11.280 -4.353 1.00 5.11 O ATOM 522 OD2 ASP A 35 6.461 9.994 -5.721 1.00 41.31 O ATOM 0 H ASP A 35 5.031 8.586 -1.584 1.00 44.23 H new ATOM 0 HA ASP A 35 7.585 9.562 -2.333 1.00 74.30 H new ATOM 0 HB2 ASP A 35 5.346 9.067 -3.679 1.00 22.43 H new ATOM 0 HB3 ASP A 35 4.988 10.743 -3.314 1.00 22.43 H new ATOM 527 N SER A 36 5.670 11.563 -0.598 1.00 14.22 N ATOM 528 CA SER A 36 5.629 12.835 0.115 1.00 64.22 C ATOM 529 C SER A 36 6.680 12.872 1.220 1.00 24.41 C ATOM 530 O SER A 36 7.434 13.838 1.345 1.00 21.44 O ATOM 531 CB SER A 36 4.239 13.066 0.710 1.00 40.54 C ATOM 532 OG SER A 36 3.245 13.058 -0.300 1.00 14.11 O ATOM 0 H SER A 36 4.888 10.940 -0.394 1.00 14.22 H new ATOM 0 HA SER A 36 5.848 13.630 -0.598 1.00 64.22 H new ATOM 0 HB2 SER A 36 4.021 12.291 1.445 1.00 40.54 H new ATOM 0 HB3 SER A 36 4.219 14.020 1.237 1.00 40.54 H new ATOM 0 HG SER A 36 2.365 13.206 0.106 1.00 14.11 H new ATOM 538 N THR A 37 6.725 11.812 2.021 1.00 22.52 N ATOM 539 CA THR A 37 7.682 11.721 3.117 1.00 52.50 C ATOM 540 C THR A 37 9.112 11.877 2.613 1.00 71.35 C ATOM 541 O THR A 37 9.986 12.359 3.333 1.00 22.52 O ATOM 542 CB THR A 37 7.556 10.380 3.864 1.00 52.21 C ATOM 543 OG1 THR A 37 6.241 10.249 4.416 1.00 21.40 O ATOM 544 CG2 THR A 37 8.590 10.280 4.975 1.00 42.22 C ATOM 0 H THR A 37 6.109 11.004 1.931 1.00 22.52 H new ATOM 0 HA THR A 37 7.452 12.534 3.805 1.00 52.50 H new ATOM 0 HB THR A 37 7.733 9.574 3.152 1.00 52.21 H new ATOM 0 HG1 THR A 37 6.168 9.393 4.888 1.00 21.40 H new ATOM 0 HG21 THR A 37 8.481 9.325 5.488 1.00 42.22 H new ATOM 0 HG22 THR A 37 9.591 10.351 4.548 1.00 42.22 H new ATOM 0 HG23 THR A 37 8.440 11.093 5.686 1.00 42.22 H new ATOM 552 N PHE A 38 9.344 11.466 1.370 1.00 10.41 N ATOM 553 CA PHE A 38 10.669 11.560 0.769 1.00 23.11 C ATOM 554 C PHE A 38 11.106 13.016 0.640 1.00 5.10 C ATOM 555 O PHE A 38 12.282 13.341 0.811 1.00 54.43 O ATOM 556 CB PHE A 38 10.677 10.889 -0.606 1.00 43.43 C ATOM 557 CG PHE A 38 12.035 10.405 -1.029 1.00 52.12 C ATOM 558 CD1 PHE A 38 12.644 9.349 -0.371 1.00 20.00 C ATOM 559 CD2 PHE A 38 12.701 11.006 -2.085 1.00 62.51 C ATOM 560 CE1 PHE A 38 13.893 8.902 -0.758 1.00 24.03 C ATOM 561 CE2 PHE A 38 13.951 10.563 -2.477 1.00 34.54 C ATOM 562 CZ PHE A 38 14.547 9.509 -1.813 1.00 31.45 C ATOM 0 H PHE A 38 8.632 11.065 0.760 1.00 10.41 H new ATOM 0 HA PHE A 38 11.374 11.044 1.421 1.00 23.11 H new ATOM 0 HB2 PHE A 38 9.987 10.045 -0.594 1.00 43.43 H new ATOM 0 HB3 PHE A 38 10.304 11.595 -1.348 1.00 43.43 H new ATOM 0 HD1 PHE A 38 12.137 8.870 0.454 1.00 20.00 H new ATOM 0 HD2 PHE A 38 12.239 11.830 -2.608 1.00 62.51 H new ATOM 0 HE1 PHE A 38 14.358 8.079 -0.236 1.00 24.03 H new ATOM 0 HE2 PHE A 38 14.460 11.041 -3.301 1.00 34.54 H new ATOM 0 HZ PHE A 38 15.522 9.160 -2.118 1.00 31.45 H new ATOM 572 N LYS A 39 10.152 13.889 0.337 1.00 40.32 N ATOM 573 CA LYS A 39 10.436 15.311 0.185 1.00 54.51 C ATOM 574 C LYS A 39 11.184 15.850 1.400 1.00 63.21 C ATOM 575 O LYS A 39 12.253 16.447 1.269 1.00 12.43 O ATOM 576 CB LYS A 39 9.135 16.093 -0.014 1.00 2.53 C ATOM 577 CG LYS A 39 8.444 15.800 -1.334 1.00 63.51 C ATOM 578 CD LYS A 39 7.226 16.685 -1.535 1.00 71.11 C ATOM 579 CE LYS A 39 7.624 18.129 -1.801 1.00 32.34 C ATOM 580 NZ LYS A 39 8.417 18.264 -3.054 1.00 11.13 N ATOM 0 H LYS A 39 9.174 13.637 0.192 1.00 40.32 H new ATOM 0 HA LYS A 39 11.068 15.438 -0.694 1.00 54.51 H new ATOM 0 HB2 LYS A 39 8.452 15.860 0.803 1.00 2.53 H new ATOM 0 HB3 LYS A 39 9.350 17.160 0.045 1.00 2.53 H new ATOM 0 HG2 LYS A 39 9.145 15.953 -2.154 1.00 63.51 H new ATOM 0 HG3 LYS A 39 8.143 14.753 -1.363 1.00 63.51 H new ATOM 0 HD2 LYS A 39 6.636 16.309 -2.371 1.00 71.11 H new ATOM 0 HD3 LYS A 39 6.591 16.639 -0.650 1.00 71.11 H new ATOM 0 HE2 LYS A 39 6.728 18.746 -1.870 1.00 32.34 H new ATOM 0 HE3 LYS A 39 8.206 18.506 -0.960 1.00 32.34 H new ATOM 0 HZ1 LYS A 39 8.410 19.257 -3.364 1.00 11.13 H new ATOM 0 HZ2 LYS A 39 9.397 17.963 -2.879 1.00 11.13 H new ATOM 0 HZ3 LYS A 39 7.999 17.667 -3.796 1.00 11.13 H new ATOM 594 N LYS A 40 10.618 15.633 2.582 1.00 12.11 N ATOM 595 CA LYS A 40 11.232 16.094 3.822 1.00 64.45 C ATOM 596 C LYS A 40 12.633 15.511 3.984 1.00 75.41 C ATOM 597 O LYS A 40 13.548 16.189 4.451 1.00 20.44 O ATOM 598 CB LYS A 40 10.364 15.705 5.020 1.00 23.14 C ATOM 599 CG LYS A 40 9.122 16.565 5.176 1.00 21.12 C ATOM 600 CD LYS A 40 8.024 16.138 4.216 1.00 45.20 C ATOM 601 CE LYS A 40 6.646 16.489 4.754 1.00 32.21 C ATOM 602 NZ LYS A 40 6.346 17.940 4.608 1.00 10.22 N ATOM 0 H LYS A 40 9.734 15.140 2.708 1.00 12.11 H new ATOM 0 HA LYS A 40 11.312 17.180 3.777 1.00 64.45 H new ATOM 0 HB2 LYS A 40 10.063 14.662 4.917 1.00 23.14 H new ATOM 0 HB3 LYS A 40 10.961 15.776 5.929 1.00 23.14 H new ATOM 0 HG2 LYS A 40 8.757 16.497 6.201 1.00 21.12 H new ATOM 0 HG3 LYS A 40 9.377 17.610 4.997 1.00 21.12 H new ATOM 0 HD2 LYS A 40 8.174 16.623 3.251 1.00 45.20 H new ATOM 0 HD3 LYS A 40 8.086 15.063 4.045 1.00 45.20 H new ATOM 0 HE2 LYS A 40 5.891 15.907 4.225 1.00 32.21 H new ATOM 0 HE3 LYS A 40 6.585 16.210 5.806 1.00 32.21 H new ATOM 0 HZ1 LYS A 40 5.398 18.138 4.986 1.00 10.22 H new ATOM 0 HZ2 LYS A 40 7.051 18.495 5.133 1.00 10.22 H new ATOM 0 HZ3 LYS A 40 6.379 18.202 3.602 1.00 10.22 H new ATOM 616 N CYS A 41 12.793 14.250 3.594 1.00 53.40 N ATOM 617 CA CYS A 41 14.081 13.576 3.695 1.00 2.01 C ATOM 618 C CYS A 41 15.091 14.185 2.727 1.00 44.10 C ATOM 619 O CYS A 41 16.280 14.278 3.032 1.00 31.35 O ATOM 620 CB CYS A 41 13.922 12.081 3.410 1.00 51.43 C ATOM 621 SG CYS A 41 15.498 11.174 3.295 1.00 55.34 S ATOM 0 H CYS A 41 12.046 13.675 3.205 1.00 53.40 H new ATOM 0 HA CYS A 41 14.453 13.708 4.711 1.00 2.01 H new ATOM 0 HB2 CYS A 41 13.315 11.635 4.197 1.00 51.43 H new ATOM 0 HB3 CYS A 41 13.374 11.956 2.476 1.00 51.43 H new ATOM 626 N GLN A 42 14.609 14.598 1.560 1.00 51.44 N ATOM 627 CA GLN A 42 15.470 15.198 0.547 1.00 53.11 C ATOM 628 C GLN A 42 16.129 16.467 1.076 1.00 44.54 C ATOM 629 O GLN A 42 17.258 16.792 0.706 1.00 1.24 O ATOM 630 CB GLN A 42 14.665 15.515 -0.715 1.00 34.25 C ATOM 631 CG GLN A 42 14.343 14.289 -1.555 1.00 12.44 C ATOM 632 CD GLN A 42 15.574 13.468 -1.884 1.00 34.35 C ATOM 633 OE1 GLN A 42 15.862 12.474 -1.052 1.00 64.54 O flip ATOM 634 NE2 GLN A 42 16.258 13.724 -2.874 1.00 33.53 N flip ATOM 0 H GLN A 42 13.627 14.528 1.292 1.00 51.44 H new ATOM 0 HA GLN A 42 16.252 14.480 0.299 1.00 53.11 H new ATOM 0 HB2 GLN A 42 13.734 16.004 -0.429 1.00 34.25 H new ATOM 0 HB3 GLN A 42 15.224 16.226 -1.324 1.00 34.25 H new ATOM 0 HG2 GLN A 42 13.627 13.665 -1.021 1.00 12.44 H new ATOM 0 HG3 GLN A 42 13.863 14.604 -2.481 1.00 12.44 H new ATOM 0 HE21 GLN A 42 15.999 14.498 -3.486 1.00 33.53 H new ATOM 0 HE22 GLN A 42 17.084 13.163 -3.082 1.00 33.53 H new ATOM 643 N ASP A 43 15.418 17.181 1.941 1.00 40.40 N ATOM 644 CA ASP A 43 15.935 18.416 2.521 1.00 33.52 C ATOM 645 C ASP A 43 17.056 18.122 3.513 1.00 34.15 C ATOM 646 O ASP A 43 18.065 18.827 3.553 1.00 71.11 O ATOM 647 CB ASP A 43 14.811 19.187 3.215 1.00 4.24 C ATOM 648 CG ASP A 43 15.182 20.633 3.483 1.00 34.33 C ATOM 649 OD1 ASP A 43 16.024 21.178 2.739 1.00 30.51 O ATOM 650 OD2 ASP A 43 14.628 21.220 4.436 1.00 24.44 O ATOM 0 H ASP A 43 14.482 16.926 2.256 1.00 40.40 H new ATOM 0 HA ASP A 43 16.340 19.027 1.714 1.00 33.52 H new ATOM 0 HB2 ASP A 43 13.915 19.153 2.596 1.00 4.24 H new ATOM 0 HB3 ASP A 43 14.566 18.697 4.157 1.00 4.24 H new ATOM 655 N LEU A 44 16.871 17.078 4.314 1.00 23.01 N ATOM 656 CA LEU A 44 17.867 16.691 5.308 1.00 14.00 C ATOM 657 C LEU A 44 19.211 16.402 4.648 1.00 21.43 C ATOM 658 O LEU A 44 20.241 16.944 5.050 1.00 44.32 O ATOM 659 CB LEU A 44 17.391 15.461 6.083 1.00 13.11 C ATOM 660 CG LEU A 44 15.993 15.554 6.697 1.00 5.03 C ATOM 661 CD1 LEU A 44 15.684 14.307 7.511 1.00 2.23 C ATOM 662 CD2 LEU A 44 15.873 16.801 7.561 1.00 34.24 C ATOM 0 H LEU A 44 16.041 16.485 4.295 1.00 23.01 H new ATOM 0 HA LEU A 44 17.995 17.522 6.001 1.00 14.00 H new ATOM 0 HB2 LEU A 44 17.415 14.602 5.412 1.00 13.11 H new ATOM 0 HB3 LEU A 44 18.105 15.261 6.882 1.00 13.11 H new ATOM 0 HG LEU A 44 15.265 15.625 5.889 1.00 5.03 H new ATOM 0 HD11 LEU A 44 14.686 14.391 7.940 1.00 2.23 H new ATOM 0 HD12 LEU A 44 15.729 13.430 6.865 1.00 2.23 H new ATOM 0 HD13 LEU A 44 16.416 14.205 8.312 1.00 2.23 H new ATOM 0 HD21 LEU A 44 14.872 16.852 7.990 1.00 34.24 H new ATOM 0 HD22 LEU A 44 16.610 16.760 8.363 1.00 34.24 H new ATOM 0 HD23 LEU A 44 16.051 17.686 6.950 1.00 34.24 H new ATOM 674 N LEU A 45 19.194 15.545 3.633 1.00 53.31 N ATOM 675 CA LEU A 45 20.411 15.185 2.915 1.00 44.11 C ATOM 676 C LEU A 45 20.920 16.358 2.083 1.00 72.25 C ATOM 677 O LEU A 45 22.113 16.459 1.797 1.00 64.55 O ATOM 678 CB LEU A 45 20.156 13.977 2.012 1.00 22.11 C ATOM 679 CG LEU A 45 19.374 12.823 2.640 1.00 31.03 C ATOM 680 CD1 LEU A 45 19.284 11.651 1.675 1.00 25.13 C ATOM 681 CD2 LEU A 45 20.020 12.391 3.949 1.00 75.12 C ATOM 0 H LEU A 45 18.350 15.087 3.289 1.00 53.31 H new ATOM 0 HA LEU A 45 21.174 14.927 3.650 1.00 44.11 H new ATOM 0 HB2 LEU A 45 19.616 14.317 1.128 1.00 22.11 H new ATOM 0 HB3 LEU A 45 21.118 13.594 1.671 1.00 22.11 H new ATOM 0 HG LEU A 45 18.363 13.169 2.854 1.00 31.03 H new ATOM 0 HD11 LEU A 45 18.724 10.839 2.140 1.00 25.13 H new ATOM 0 HD12 LEU A 45 18.776 11.968 0.764 1.00 25.13 H new ATOM 0 HD13 LEU A 45 20.288 11.305 1.429 1.00 25.13 H new ATOM 0 HD21 LEU A 45 19.450 11.569 4.382 1.00 75.12 H new ATOM 0 HD22 LEU A 45 21.042 12.064 3.760 1.00 75.12 H new ATOM 0 HD23 LEU A 45 20.031 13.231 4.644 1.00 75.12 H new ATOM 693 N HIS A 46 20.007 17.244 1.698 1.00 14.02 N ATOM 694 CA HIS A 46 20.363 18.412 0.901 1.00 41.22 C ATOM 695 C HIS A 46 20.219 19.692 1.718 1.00 3.42 C ATOM 696 O HIS A 46 19.163 20.325 1.717 1.00 11.32 O ATOM 697 CB HIS A 46 19.486 18.490 -0.349 1.00 34.01 C ATOM 698 CG HIS A 46 20.043 19.378 -1.418 1.00 3.40 C ATOM 699 ND1 HIS A 46 19.252 20.132 -2.258 1.00 51.55 N ATOM 700 CD2 HIS A 46 21.323 19.632 -1.780 1.00 14.20 C ATOM 701 CE1 HIS A 46 20.020 20.810 -3.092 1.00 42.34 C ATOM 702 NE2 HIS A 46 21.281 20.525 -2.823 1.00 23.23 N ATOM 0 H HIS A 46 19.015 17.175 1.925 1.00 14.02 H new ATOM 0 HA HIS A 46 21.405 18.310 0.599 1.00 41.22 H new ATOM 0 HB2 HIS A 46 19.355 17.486 -0.754 1.00 34.01 H new ATOM 0 HB3 HIS A 46 18.497 18.852 -0.067 1.00 34.01 H new ATOM 0 HD2 HIS A 46 22.211 19.211 -1.332 1.00 14.20 H new ATOM 0 HE1 HIS A 46 19.675 21.483 -3.863 1.00 42.34 H new ATOM 0 HE2 HIS A 46 22.092 20.906 -3.310 1.00 23.23 H new TER 710 HIS A 46