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 Single : A 1 ALA N :NH3+ -110:sc= 0.126 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= -0.0921 K(o=-0.092,f=-2) USER MOD Single : A 4 LYS NZ :NH3+ 141:sc= -0.0615 (180deg=-0.875) USER MOD Single : A 7 ASN : amide:sc= 0 K(o=0,f=-0.96) USER MOD Single : A 8 SER OG : rot 170:sc= 0.436 USER MOD Single : A 17 GLN : amide:sc= -0.0946 K(o=-0.095,f=-1.5!) 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 180:sc= -0.676 USER MOD Single : A 27 TYR OH : rot 100:sc= -0.706 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 86:sc= 1.18 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot -159:sc= -0.262 USER MOD Single : A 39 LYS NZ :NH3+ -152:sc= -0.26 (180deg=-1.23) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 46 HIS : no HD1:sc= -0.38 X(o=-0.38,f=-0.27) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 1.329 0.000 0.000 1.00 0.00 N ATOM 2 CA ALA A 1 2.093 -0.001 -1.241 1.00 71.14 C ATOM 3 C ALA A 1 3.272 -0.965 -1.160 1.00 10.44 C ATOM 4 O ALA A 1 3.559 -1.521 -0.099 1.00 72.05 O ATOM 5 CB ALA A 1 2.579 1.404 -1.563 1.00 53.44 C ATOM 0 H1 ALA A 1 0.405 -0.450 -0.161 1.00 0.00 H new ATOM 0 H2 ALA A 1 1.850 -0.528 0.729 1.00 0.00 H new ATOM 0 H3 ALA A 1 1.186 0.980 0.319 1.00 0.00 H new ATOM 0 HA ALA A 1 1.436 -0.339 -2.042 1.00 71.14 H new ATOM 0 HB1 ALA A 1 3.148 1.388 -2.492 1.00 53.44 H new ATOM 0 HB2 ALA A 1 1.722 2.069 -1.673 1.00 53.44 H new ATOM 0 HB3 ALA A 1 3.215 1.763 -0.754 1.00 53.44 H new ATOM 11 N ASP A 2 3.951 -1.158 -2.285 1.00 2.22 N ATOM 12 CA ASP A 2 5.100 -2.054 -2.340 1.00 70.41 C ATOM 13 C ASP A 2 6.383 -1.318 -1.968 1.00 12.43 C ATOM 14 O ASP A 2 6.396 -0.093 -1.854 1.00 51.30 O ATOM 15 CB ASP A 2 5.233 -2.662 -3.738 1.00 2.54 C ATOM 16 CG ASP A 2 3.907 -3.152 -4.284 1.00 61.15 C ATOM 17 OD1 ASP A 2 3.076 -2.305 -4.675 1.00 21.22 O ATOM 18 OD2 ASP A 2 3.701 -4.383 -4.323 1.00 54.10 O ATOM 0 H ASP A 2 3.726 -0.706 -3.171 1.00 2.22 H new ATOM 0 HA ASP A 2 4.940 -2.854 -1.617 1.00 70.41 H new ATOM 0 HB2 ASP A 2 5.649 -1.918 -4.417 1.00 2.54 H new ATOM 0 HB3 ASP A 2 5.938 -3.493 -3.704 1.00 2.54 H new ATOM 23 N ASN A 3 7.459 -2.073 -1.778 1.00 25.41 N ATOM 24 CA ASN A 3 8.747 -1.492 -1.416 1.00 63.15 C ATOM 25 C ASN A 3 9.455 -0.930 -2.646 1.00 31.41 C ATOM 26 O ASN A 3 10.238 -1.623 -3.296 1.00 41.01 O ATOM 27 CB ASN A 3 9.632 -2.541 -0.740 1.00 30.21 C ATOM 28 CG ASN A 3 10.609 -1.926 0.244 1.00 71.34 C ATOM 29 OD1 ASN A 3 10.731 -0.705 0.333 1.00 41.54 O ATOM 30 ND2 ASN A 3 11.311 -2.773 0.988 1.00 73.01 N ATOM 0 H ASN A 3 7.465 -3.089 -1.869 1.00 25.41 H new ATOM 0 HA ASN A 3 8.565 -0.675 -0.718 1.00 63.15 H new ATOM 0 HB2 ASN A 3 9.002 -3.263 -0.220 1.00 30.21 H new ATOM 0 HB3 ASN A 3 10.185 -3.091 -1.501 1.00 30.21 H new ATOM 0 HD21 ASN A 3 11.984 -2.418 1.667 1.00 73.01 H new ATOM 0 HD22 ASN A 3 11.177 -3.778 0.880 1.00 73.01 H new ATOM 37 N LYS A 4 9.174 0.330 -2.959 1.00 1.01 N ATOM 38 CA LYS A 4 9.784 0.987 -4.109 1.00 0.44 C ATOM 39 C LYS A 4 11.304 0.864 -4.063 1.00 53.11 C ATOM 40 O LYS A 4 11.947 0.613 -5.082 1.00 62.44 O ATOM 41 CB LYS A 4 9.383 2.464 -4.150 1.00 74.43 C ATOM 42 CG LYS A 4 7.880 2.686 -4.139 1.00 21.13 C ATOM 43 CD LYS A 4 7.216 2.070 -5.359 1.00 12.13 C ATOM 44 CE LYS A 4 6.683 0.677 -5.060 1.00 3.01 C ATOM 45 NZ LYS A 4 5.203 0.607 -5.203 1.00 73.30 N ATOM 0 H LYS A 4 8.527 0.917 -2.432 1.00 1.01 H new ATOM 0 HA LYS A 4 9.424 0.493 -5.011 1.00 0.44 H new ATOM 0 HB2 LYS A 4 9.824 2.976 -3.294 1.00 74.43 H new ATOM 0 HB3 LYS A 4 9.803 2.921 -5.046 1.00 74.43 H new ATOM 0 HG2 LYS A 4 7.454 2.253 -3.234 1.00 21.13 H new ATOM 0 HG3 LYS A 4 7.669 3.755 -4.110 1.00 21.13 H new ATOM 0 HD2 LYS A 4 6.399 2.710 -5.692 1.00 12.13 H new ATOM 0 HD3 LYS A 4 7.934 2.018 -6.178 1.00 12.13 H new ATOM 0 HE2 LYS A 4 7.147 -0.042 -5.735 1.00 3.01 H new ATOM 0 HE3 LYS A 4 6.964 0.391 -4.047 1.00 3.01 H new ATOM 0 HZ1 LYS A 4 4.939 -0.299 -5.640 1.00 73.30 H new ATOM 0 HZ2 LYS A 4 4.760 0.681 -4.265 1.00 73.30 H new ATOM 0 HZ3 LYS A 4 4.875 1.390 -5.804 1.00 73.30 H new ATOM 59 N CYS A 5 11.872 1.041 -2.875 1.00 13.11 N ATOM 60 CA CYS A 5 13.316 0.949 -2.696 1.00 34.23 C ATOM 61 C CYS A 5 13.844 -0.386 -3.214 1.00 52.31 C ATOM 62 O CYS A 5 14.948 -0.460 -3.751 1.00 63.33 O ATOM 63 CB CYS A 5 13.679 1.114 -1.219 1.00 12.53 C ATOM 64 SG CYS A 5 13.046 2.647 -0.465 1.00 15.13 S ATOM 0 H CYS A 5 11.354 1.249 -2.021 1.00 13.11 H new ATOM 0 HA CYS A 5 13.780 1.751 -3.270 1.00 34.23 H new ATOM 0 HB2 CYS A 5 13.291 0.261 -0.663 1.00 12.53 H new ATOM 0 HB3 CYS A 5 14.764 1.093 -1.118 1.00 12.53 H new ATOM 69 N GLU A 6 13.046 -1.436 -3.049 1.00 20.24 N ATOM 70 CA GLU A 6 13.434 -2.768 -3.499 1.00 51.45 C ATOM 71 C GLU A 6 13.823 -2.750 -4.975 1.00 23.52 C ATOM 72 O GLU A 6 14.644 -3.551 -5.420 1.00 62.12 O ATOM 73 CB GLU A 6 12.291 -3.760 -3.274 1.00 0.32 C ATOM 74 CG GLU A 6 12.671 -5.202 -3.563 1.00 23.22 C ATOM 75 CD GLU A 6 11.475 -6.133 -3.557 1.00 35.40 C ATOM 76 OE1 GLU A 6 11.036 -6.530 -2.457 1.00 53.32 O ATOM 77 OE2 GLU A 6 10.977 -6.465 -4.653 1.00 73.43 O ATOM 0 H GLU A 6 12.128 -1.390 -2.607 1.00 20.24 H new ATOM 0 HA GLU A 6 14.299 -3.084 -2.916 1.00 51.45 H new ATOM 0 HB2 GLU A 6 11.952 -3.683 -2.241 1.00 0.32 H new ATOM 0 HB3 GLU A 6 11.449 -3.481 -3.908 1.00 0.32 H new ATOM 0 HG2 GLU A 6 13.164 -5.256 -4.534 1.00 23.22 H new ATOM 0 HG3 GLU A 6 13.393 -5.539 -2.819 1.00 23.22 H new ATOM 84 N ASN A 7 13.227 -1.832 -5.728 1.00 12.34 N ATOM 85 CA ASN A 7 13.510 -1.710 -7.153 1.00 73.21 C ATOM 86 C ASN A 7 14.549 -0.623 -7.411 1.00 31.23 C ATOM 87 O ASN A 7 15.317 -0.699 -8.370 1.00 14.11 O ATOM 88 CB ASN A 7 12.226 -1.397 -7.924 1.00 71.22 C ATOM 89 CG ASN A 7 11.375 -2.631 -8.156 1.00 0.03 C ATOM 90 OD1 ASN A 7 11.281 -3.504 -7.293 1.00 74.20 O ATOM 91 ND2 ASN A 7 10.751 -2.708 -9.325 1.00 72.12 N ATOM 0 H ASN A 7 12.545 -1.161 -5.375 1.00 12.34 H new ATOM 0 HA ASN A 7 13.912 -2.662 -7.501 1.00 73.21 H new ATOM 0 HB2 ASN A 7 11.646 -0.657 -7.373 1.00 71.22 H new ATOM 0 HB3 ASN A 7 12.482 -0.950 -8.884 1.00 71.22 H new ATOM 0 HD21 ASN A 7 10.164 -3.515 -9.538 1.00 72.12 H new ATOM 0 HD22 ASN A 7 10.858 -1.960 -10.010 1.00 72.12 H new ATOM 98 N SER A 8 14.567 0.387 -6.547 1.00 41.01 N ATOM 99 CA SER A 8 15.509 1.492 -6.683 1.00 25.55 C ATOM 100 C SER A 8 16.553 1.455 -5.570 1.00 71.20 C ATOM 101 O SER A 8 16.243 1.700 -4.403 1.00 53.25 O ATOM 102 CB SER A 8 14.767 2.829 -6.657 1.00 43.13 C ATOM 103 OG SER A 8 15.642 3.891 -6.319 1.00 11.34 O ATOM 0 H SER A 8 13.940 0.463 -5.746 1.00 41.01 H new ATOM 0 HA SER A 8 16.019 1.387 -7.641 1.00 25.55 H new ATOM 0 HB2 SER A 8 14.319 3.019 -7.632 1.00 43.13 H new ATOM 0 HB3 SER A 8 13.951 2.782 -5.935 1.00 43.13 H new ATOM 0 HG SER A 8 15.189 4.747 -6.465 1.00 11.34 H new ATOM 109 N LEU A 9 17.791 1.147 -5.939 1.00 62.31 N ATOM 110 CA LEU A 9 18.883 1.077 -4.974 1.00 15.45 C ATOM 111 C LEU A 9 19.142 2.443 -4.346 1.00 42.33 C ATOM 112 O LEU A 9 19.468 2.542 -3.163 1.00 52.32 O ATOM 113 CB LEU A 9 20.155 0.563 -5.649 1.00 2.33 C ATOM 114 CG LEU A 9 20.883 1.557 -6.554 1.00 41.32 C ATOM 115 CD1 LEU A 9 21.911 2.349 -5.760 1.00 72.05 C ATOM 116 CD2 LEU A 9 21.547 0.833 -7.716 1.00 52.04 C ATOM 0 H LEU A 9 18.064 0.942 -6.900 1.00 62.31 H new ATOM 0 HA LEU A 9 18.594 0.383 -4.184 1.00 15.45 H new ATOM 0 HB2 LEU A 9 20.847 0.235 -4.873 1.00 2.33 H new ATOM 0 HB3 LEU A 9 19.899 -0.316 -6.240 1.00 2.33 H new ATOM 0 HG LEU A 9 20.150 2.255 -6.958 1.00 41.32 H new ATOM 0 HD11 LEU A 9 22.419 3.051 -6.421 1.00 72.05 H new ATOM 0 HD12 LEU A 9 21.410 2.898 -4.963 1.00 72.05 H new ATOM 0 HD13 LEU A 9 22.641 1.666 -5.327 1.00 72.05 H new ATOM 0 HD21 LEU A 9 22.060 1.556 -8.350 1.00 52.04 H new ATOM 0 HD22 LEU A 9 22.268 0.112 -7.331 1.00 52.04 H new ATOM 0 HD23 LEU A 9 20.789 0.312 -8.301 1.00 52.04 H new ATOM 128 N ARG A 10 18.994 3.494 -5.147 1.00 31.05 N ATOM 129 CA ARG A 10 19.211 4.854 -4.670 1.00 4.45 C ATOM 130 C ARG A 10 18.207 5.215 -3.579 1.00 51.32 C ATOM 131 O ARG A 10 18.570 5.788 -2.552 1.00 21.14 O ATOM 132 CB ARG A 10 19.102 5.847 -5.828 1.00 53.40 C ATOM 133 CG ARG A 10 20.429 6.136 -6.511 1.00 34.31 C ATOM 134 CD ARG A 10 20.374 7.427 -7.312 1.00 0.45 C ATOM 135 NE ARG A 10 21.703 7.994 -7.528 1.00 14.05 N ATOM 136 CZ ARG A 10 22.591 7.483 -8.373 1.00 21.15 C ATOM 137 NH1 ARG A 10 22.294 6.400 -9.077 1.00 52.04 N ATOM 138 NH2 ARG A 10 23.780 8.056 -8.514 1.00 74.41 N ATOM 0 H ARG A 10 18.725 3.429 -6.129 1.00 31.05 H new ATOM 0 HA ARG A 10 20.214 4.908 -4.248 1.00 4.45 H new ATOM 0 HB2 ARG A 10 18.401 5.456 -6.566 1.00 53.40 H new ATOM 0 HB3 ARG A 10 18.684 6.782 -5.455 1.00 53.40 H new ATOM 0 HG2 ARG A 10 21.218 6.205 -5.762 1.00 34.31 H new ATOM 0 HG3 ARG A 10 20.688 5.308 -7.171 1.00 34.31 H new ATOM 0 HD2 ARG A 10 19.900 7.236 -8.275 1.00 0.45 H new ATOM 0 HD3 ARG A 10 19.751 8.152 -6.788 1.00 0.45 H new ATOM 0 HE ARG A 10 21.963 8.828 -7.001 1.00 14.05 H new ATOM 0 HH11 ARG A 10 21.381 5.957 -8.971 1.00 52.04 H new ATOM 0 HH12 ARG A 10 22.978 6.010 -9.725 1.00 52.04 H new ATOM 0 HH21 ARG A 10 24.012 8.889 -7.973 1.00 74.41 H new ATOM 0 HH22 ARG A 10 24.462 7.663 -9.163 1.00 74.41 H new ATOM 152 N ARG A 11 16.943 4.877 -3.811 1.00 53.10 N ATOM 153 CA ARG A 11 15.886 5.167 -2.850 1.00 34.03 C ATOM 154 C ARG A 11 16.137 4.443 -1.530 1.00 42.12 C ATOM 155 O ARG A 11 15.813 4.955 -0.459 1.00 40.14 O ATOM 156 CB ARG A 11 14.525 4.758 -3.417 1.00 21.21 C ATOM 157 CG ARG A 11 13.347 5.339 -2.653 1.00 11.15 C ATOM 158 CD ARG A 11 13.074 6.778 -3.060 1.00 52.43 C ATOM 159 NE ARG A 11 11.743 7.220 -2.651 1.00 42.22 N ATOM 160 CZ ARG A 11 11.148 8.304 -3.136 1.00 15.24 C ATOM 161 NH1 ARG A 11 11.761 9.053 -4.042 1.00 71.40 N ATOM 162 NH2 ARG A 11 9.935 8.641 -2.714 1.00 5.13 N ATOM 0 H ARG A 11 16.626 4.402 -4.656 1.00 53.10 H new ATOM 0 HA ARG A 11 15.886 6.241 -2.662 1.00 34.03 H new ATOM 0 HB2 ARG A 11 14.464 5.076 -4.458 1.00 21.21 H new ATOM 0 HB3 ARG A 11 14.450 3.671 -3.411 1.00 21.21 H new ATOM 0 HG2 ARG A 11 12.459 4.733 -2.836 1.00 11.15 H new ATOM 0 HG3 ARG A 11 13.549 5.294 -1.583 1.00 11.15 H new ATOM 0 HD2 ARG A 11 13.825 7.430 -2.614 1.00 52.43 H new ATOM 0 HD3 ARG A 11 13.171 6.873 -4.141 1.00 52.43 H new ATOM 0 HE ARG A 11 11.243 6.666 -1.955 1.00 42.22 H new ATOM 0 HH11 ARG A 11 12.693 8.798 -4.369 1.00 71.40 H new ATOM 0 HH12 ARG A 11 11.301 9.885 -4.412 1.00 71.40 H new ATOM 0 HH21 ARG A 11 9.460 8.067 -2.017 1.00 5.13 H new ATOM 0 HH22 ARG A 11 9.478 9.473 -3.087 1.00 5.13 H new ATOM 176 N GLU A 12 16.716 3.250 -1.617 1.00 24.41 N ATOM 177 CA GLU A 12 17.010 2.456 -0.430 1.00 34.45 C ATOM 178 C GLU A 12 18.168 3.062 0.358 1.00 71.42 C ATOM 179 O GLU A 12 18.096 3.200 1.579 1.00 3.43 O ATOM 180 CB GLU A 12 17.344 1.015 -0.822 1.00 32.10 C ATOM 181 CG GLU A 12 17.089 0.007 0.287 1.00 45.53 C ATOM 182 CD GLU A 12 17.947 -1.236 0.153 1.00 5.34 C ATOM 183 OE1 GLU A 12 17.978 -1.819 -0.950 1.00 72.24 O ATOM 184 OE2 GLU A 12 18.588 -1.625 1.152 1.00 70.10 O ATOM 0 H GLU A 12 16.991 2.812 -2.496 1.00 24.41 H new ATOM 0 HA GLU A 12 16.123 2.456 0.204 1.00 34.45 H new ATOM 0 HB2 GLU A 12 16.753 0.739 -1.695 1.00 32.10 H new ATOM 0 HB3 GLU A 12 18.392 0.961 -1.116 1.00 32.10 H new ATOM 0 HG2 GLU A 12 17.284 0.476 1.251 1.00 45.53 H new ATOM 0 HG3 GLU A 12 16.037 -0.279 0.278 1.00 45.53 H new ATOM 191 N ILE A 13 19.234 3.420 -0.350 1.00 74.43 N ATOM 192 CA ILE A 13 20.407 4.011 0.281 1.00 34.24 C ATOM 193 C ILE A 13 20.082 5.378 0.874 1.00 73.04 C ATOM 194 O ILE A 13 20.635 5.768 1.901 1.00 1.02 O ATOM 195 CB ILE A 13 21.569 4.160 -0.718 1.00 22.24 C ATOM 196 CG1 ILE A 13 21.944 2.797 -1.304 1.00 3.21 C ATOM 197 CG2 ILE A 13 22.771 4.800 -0.040 1.00 24.13 C ATOM 198 CD1 ILE A 13 22.738 2.890 -2.588 1.00 63.21 C ATOM 0 H ILE A 13 19.309 3.311 -1.361 1.00 74.43 H new ATOM 0 HA ILE A 13 20.710 3.334 1.080 1.00 34.24 H new ATOM 0 HB ILE A 13 21.248 4.809 -1.533 1.00 22.24 H new ATOM 0 HG12 ILE A 13 22.524 2.241 -0.567 1.00 3.21 H new ATOM 0 HG13 ILE A 13 21.033 2.227 -1.490 1.00 3.21 H new ATOM 0 HG21 ILE A 13 23.584 4.899 -0.759 1.00 24.13 H new ATOM 0 HG22 ILE A 13 22.496 5.786 0.334 1.00 24.13 H new ATOM 0 HG23 ILE A 13 23.096 4.174 0.791 1.00 24.13 H new ATOM 0 HD11 ILE A 13 22.969 1.887 -2.946 1.00 63.21 H new ATOM 0 HD12 ILE A 13 22.152 3.418 -3.340 1.00 63.21 H new ATOM 0 HD13 ILE A 13 23.666 3.432 -2.404 1.00 63.21 H new ATOM 210 N ALA A 14 19.179 6.101 0.219 1.00 61.02 N ATOM 211 CA ALA A 14 18.777 7.423 0.682 1.00 0.14 C ATOM 212 C ALA A 14 17.958 7.329 1.965 1.00 11.53 C ATOM 213 O ALA A 14 18.256 8.000 2.954 1.00 34.45 O ATOM 214 CB ALA A 14 17.986 8.144 -0.399 1.00 65.14 C ATOM 0 H ALA A 14 18.712 5.793 -0.634 1.00 61.02 H new ATOM 0 HA ALA A 14 19.680 7.995 0.898 1.00 0.14 H new ATOM 0 HB1 ALA A 14 17.693 9.130 -0.039 1.00 65.14 H new ATOM 0 HB2 ALA A 14 18.604 8.252 -1.291 1.00 65.14 H new ATOM 0 HB3 ALA A 14 17.094 7.567 -0.643 1.00 65.14 H new ATOM 220 N CYS A 15 16.924 6.495 1.942 1.00 23.31 N ATOM 221 CA CYS A 15 16.061 6.314 3.103 1.00 73.24 C ATOM 222 C CYS A 15 16.862 5.826 4.306 1.00 31.21 C ATOM 223 O CYS A 15 16.616 6.240 5.438 1.00 21.12 O ATOM 224 CB CYS A 15 14.943 5.319 2.783 1.00 62.03 C ATOM 225 SG CYS A 15 13.425 6.089 2.133 1.00 4.23 S ATOM 0 H CYS A 15 16.663 5.933 1.131 1.00 23.31 H new ATOM 0 HA CYS A 15 15.620 7.279 3.350 1.00 73.24 H new ATOM 0 HB2 CYS A 15 15.312 4.597 2.055 1.00 62.03 H new ATOM 0 HB3 CYS A 15 14.697 4.763 3.687 1.00 62.03 H new ATOM 230 N GLY A 16 17.823 4.942 4.052 1.00 55.21 N ATOM 231 CA GLY A 16 18.645 4.412 5.123 1.00 4.24 C ATOM 232 C GLY A 16 19.279 5.504 5.962 1.00 11.32 C ATOM 233 O GLY A 16 19.323 5.406 7.188 1.00 12.52 O ATOM 0 H GLY A 16 18.046 4.584 3.123 1.00 55.21 H new ATOM 0 HA2 GLY A 16 18.035 3.774 5.763 1.00 4.24 H new ATOM 0 HA3 GLY A 16 19.428 3.783 4.699 1.00 4.24 H new ATOM 237 N GLN A 17 19.772 6.546 5.300 1.00 30.02 N ATOM 238 CA GLN A 17 20.408 7.660 5.994 1.00 64.52 C ATOM 239 C GLN A 17 19.393 8.434 6.827 1.00 33.45 C ATOM 240 O GLN A 17 19.571 8.614 8.032 1.00 20.15 O ATOM 241 CB GLN A 17 21.081 8.596 4.989 1.00 41.31 C ATOM 242 CG GLN A 17 22.237 7.955 4.239 1.00 64.11 C ATOM 243 CD GLN A 17 23.173 8.977 3.624 1.00 53.13 C ATOM 244 OE1 GLN A 17 23.312 10.091 4.129 1.00 2.31 O ATOM 245 NE2 GLN A 17 23.820 8.603 2.526 1.00 21.24 N ATOM 0 H GLN A 17 19.743 6.642 4.285 1.00 30.02 H new ATOM 0 HA GLN A 17 21.165 7.253 6.665 1.00 64.52 H new ATOM 0 HB2 GLN A 17 20.337 8.938 4.269 1.00 41.31 H new ATOM 0 HB3 GLN A 17 21.445 9.479 5.515 1.00 41.31 H new ATOM 0 HG2 GLN A 17 22.799 7.318 4.922 1.00 64.11 H new ATOM 0 HG3 GLN A 17 21.842 7.310 3.453 1.00 64.11 H new ATOM 0 HE21 GLN A 17 23.675 7.670 2.141 1.00 21.24 H new ATOM 0 HE22 GLN A 17 24.462 9.249 2.067 1.00 21.24 H new ATOM 254 N CYS A 18 18.327 8.890 6.178 1.00 32.04 N ATOM 255 CA CYS A 18 17.282 9.646 6.859 1.00 61.23 C ATOM 256 C CYS A 18 16.700 8.845 8.020 1.00 2.22 C ATOM 257 O CYS A 18 16.284 9.412 9.031 1.00 72.51 O ATOM 258 CB CYS A 18 16.171 10.019 5.875 1.00 3.53 C ATOM 259 SG CYS A 18 16.422 11.621 5.044 1.00 12.12 S ATOM 0 H CYS A 18 18.164 8.749 5.181 1.00 32.04 H new ATOM 0 HA CYS A 18 17.728 10.558 7.257 1.00 61.23 H new ATOM 0 HB2 CYS A 18 16.092 9.238 5.119 1.00 3.53 H new ATOM 0 HB3 CYS A 18 15.221 10.043 6.408 1.00 3.53 H new ATOM 264 N ARG A 19 16.675 7.525 7.868 1.00 42.22 N ATOM 265 CA ARG A 19 16.144 6.647 8.903 1.00 72.41 C ATOM 266 C ARG A 19 16.881 6.854 10.223 1.00 73.21 C ATOM 267 O ARG A 19 16.280 6.797 11.296 1.00 22.01 O ATOM 268 CB ARG A 19 16.256 5.184 8.468 1.00 44.33 C ATOM 269 CG ARG A 19 15.935 4.193 9.574 1.00 13.12 C ATOM 270 CD ARG A 19 16.128 2.758 9.110 1.00 74.01 C ATOM 271 NE ARG A 19 16.625 1.898 10.181 1.00 54.32 N ATOM 272 CZ ARG A 19 17.880 1.916 10.615 1.00 51.50 C ATOM 273 NH1 ARG A 19 18.760 2.746 10.073 1.00 44.32 N ATOM 274 NH2 ARG A 19 18.256 1.104 11.594 1.00 64.31 N ATOM 0 H ARG A 19 17.016 7.040 7.038 1.00 42.22 H new ATOM 0 HA ARG A 19 15.093 6.896 9.051 1.00 72.41 H new ATOM 0 HB2 ARG A 19 15.581 5.011 7.630 1.00 44.33 H new ATOM 0 HB3 ARG A 19 17.268 4.998 8.107 1.00 44.33 H new ATOM 0 HG2 ARG A 19 16.575 4.387 10.435 1.00 13.12 H new ATOM 0 HG3 ARG A 19 14.906 4.335 9.903 1.00 13.12 H new ATOM 0 HD2 ARG A 19 15.180 2.366 8.741 1.00 74.01 H new ATOM 0 HD3 ARG A 19 16.828 2.738 8.275 1.00 74.01 H new ATOM 0 HE ARG A 19 15.972 1.248 10.620 1.00 54.32 H new ATOM 0 HH11 ARG A 19 18.474 3.373 9.321 1.00 44.32 H new ATOM 0 HH12 ARG A 19 19.723 2.758 10.408 1.00 44.32 H new ATOM 0 HH21 ARG A 19 17.581 0.465 12.014 1.00 64.31 H new ATOM 0 HH22 ARG A 19 19.220 1.119 11.927 1.00 64.31 H new ATOM 288 N ASP A 20 18.184 7.094 10.135 1.00 23.42 N ATOM 289 CA ASP A 20 19.003 7.310 11.322 1.00 25.12 C ATOM 290 C ASP A 20 18.889 8.752 11.806 1.00 10.01 C ATOM 291 O ASP A 20 18.677 9.006 12.992 1.00 35.41 O ATOM 292 CB ASP A 20 20.466 6.972 11.027 1.00 12.43 C ATOM 293 CG ASP A 20 21.318 6.944 12.281 1.00 53.10 C ATOM 294 OD1 ASP A 20 21.249 5.941 13.022 1.00 45.33 O ATOM 295 OD2 ASP A 20 22.052 7.925 12.522 1.00 41.40 O ATOM 0 H ASP A 20 18.696 7.144 9.254 1.00 23.42 H new ATOM 0 HA ASP A 20 18.638 6.651 12.110 1.00 25.12 H new ATOM 0 HB2 ASP A 20 20.519 6.002 10.533 1.00 12.43 H new ATOM 0 HB3 ASP A 20 20.872 7.706 10.331 1.00 12.43 H new ATOM 300 N LYS A 21 19.032 9.694 10.880 1.00 2.44 N ATOM 301 CA LYS A 21 18.945 11.112 11.211 1.00 70.20 C ATOM 302 C LYS A 21 17.595 11.442 11.839 1.00 32.13 C ATOM 303 O LYS A 21 17.525 11.898 12.981 1.00 72.23 O ATOM 304 CB LYS A 21 19.158 11.963 9.957 1.00 14.01 C ATOM 305 CG LYS A 21 20.497 11.726 9.281 1.00 1.33 C ATOM 306 CD LYS A 21 21.634 12.373 10.055 1.00 51.24 C ATOM 307 CE LYS A 21 22.979 11.772 9.676 1.00 52.14 C ATOM 308 NZ LYS A 21 23.960 11.859 10.793 1.00 52.34 N ATOM 0 H LYS A 21 19.209 9.501 9.894 1.00 2.44 H new ATOM 0 HA LYS A 21 19.728 11.340 11.935 1.00 70.20 H new ATOM 0 HB2 LYS A 21 18.359 11.753 9.246 1.00 14.01 H new ATOM 0 HB3 LYS A 21 19.077 13.016 10.225 1.00 14.01 H new ATOM 0 HG2 LYS A 21 20.678 10.655 9.195 1.00 1.33 H new ATOM 0 HG3 LYS A 21 20.470 12.127 8.268 1.00 1.33 H new ATOM 0 HD2 LYS A 21 21.645 13.445 9.859 1.00 51.24 H new ATOM 0 HD3 LYS A 21 21.466 12.246 11.124 1.00 51.24 H new ATOM 0 HE2 LYS A 21 22.843 10.728 9.392 1.00 52.14 H new ATOM 0 HE3 LYS A 21 23.376 12.291 8.803 1.00 52.14 H new ATOM 0 HZ1 LYS A 21 24.864 11.439 10.495 1.00 52.34 H new ATOM 0 HZ2 LYS A 21 24.109 12.856 11.047 1.00 52.34 H new ATOM 0 HZ3 LYS A 21 23.593 11.343 11.618 1.00 52.34 H new ATOM 322 N VAL A 22 16.524 11.207 11.087 1.00 10.44 N ATOM 323 CA VAL A 22 15.176 11.477 11.572 1.00 54.31 C ATOM 324 C VAL A 22 14.923 10.786 12.907 1.00 75.33 C ATOM 325 O VAL A 22 14.115 11.246 13.714 1.00 5.34 O ATOM 326 CB VAL A 22 14.112 11.016 10.558 1.00 50.54 C ATOM 327 CG1 VAL A 22 12.719 11.398 11.034 1.00 52.41 C ATOM 328 CG2 VAL A 22 14.395 11.606 9.184 1.00 2.22 C ATOM 0 H VAL A 22 16.564 10.830 10.140 1.00 10.44 H new ATOM 0 HA VAL A 22 15.098 12.556 11.705 1.00 54.31 H new ATOM 0 HB VAL A 22 14.157 9.930 10.479 1.00 50.54 H new ATOM 0 HG11 VAL A 22 11.981 11.064 10.305 1.00 52.41 H new ATOM 0 HG12 VAL A 22 12.520 10.924 11.995 1.00 52.41 H new ATOM 0 HG13 VAL A 22 12.656 12.481 11.144 1.00 52.41 H new ATOM 0 HG21 VAL A 22 13.634 11.270 8.480 1.00 2.22 H new ATOM 0 HG22 VAL A 22 14.378 12.694 9.245 1.00 2.22 H new ATOM 0 HG23 VAL A 22 15.376 11.277 8.842 1.00 2.22 H new ATOM 338 N LYS A 23 15.618 9.676 13.133 1.00 0.52 N ATOM 339 CA LYS A 23 15.471 8.920 14.371 1.00 4.22 C ATOM 340 C LYS A 23 14.021 8.496 14.581 1.00 3.22 C ATOM 341 O LYS A 23 13.442 8.731 15.642 1.00 31.34 O ATOM 342 CB LYS A 23 15.947 9.755 15.562 1.00 24.13 C ATOM 343 CG LYS A 23 17.459 9.855 15.670 1.00 62.43 C ATOM 344 CD LYS A 23 18.090 8.498 15.934 1.00 21.13 C ATOM 345 CE LYS A 23 19.540 8.634 16.374 1.00 71.41 C ATOM 346 NZ LYS A 23 20.172 7.307 16.618 1.00 51.51 N ATOM 0 H LYS A 23 16.289 9.280 12.475 1.00 0.52 H new ATOM 0 HA LYS A 23 16.086 8.023 14.295 1.00 4.22 H new ATOM 0 HB2 LYS A 23 15.530 10.759 15.481 1.00 24.13 H new ATOM 0 HB3 LYS A 23 15.554 9.320 16.481 1.00 24.13 H new ATOM 0 HG2 LYS A 23 17.864 10.272 14.748 1.00 62.43 H new ATOM 0 HG3 LYS A 23 17.723 10.542 16.474 1.00 62.43 H new ATOM 0 HD2 LYS A 23 17.522 7.975 16.704 1.00 21.13 H new ATOM 0 HD3 LYS A 23 18.038 7.889 15.031 1.00 21.13 H new ATOM 0 HE2 LYS A 23 20.103 9.169 15.609 1.00 71.41 H new ATOM 0 HE3 LYS A 23 19.589 9.233 17.284 1.00 71.41 H new ATOM 0 HZ1 LYS A 23 21.159 7.442 16.916 1.00 51.51 H new ATOM 0 HZ2 LYS A 23 19.650 6.806 17.365 1.00 51.51 H new ATOM 0 HZ3 LYS A 23 20.148 6.745 15.743 1.00 51.51 H new ATOM 360 N THR A 24 13.439 7.869 13.564 1.00 44.04 N ATOM 361 CA THR A 24 12.057 7.412 13.637 1.00 65.01 C ATOM 362 C THR A 24 11.921 5.988 13.111 1.00 73.23 C ATOM 363 O THR A 24 12.160 5.726 11.932 1.00 63.21 O ATOM 364 CB THR A 24 11.117 8.335 12.838 1.00 24.34 C ATOM 365 OG1 THR A 24 11.175 9.666 13.363 1.00 22.34 O ATOM 366 CG2 THR A 24 9.685 7.825 12.892 1.00 61.14 C ATOM 0 H THR A 24 13.904 7.666 12.679 1.00 44.04 H new ATOM 0 HA THR A 24 11.771 7.437 14.688 1.00 65.01 H new ATOM 0 HB THR A 24 11.445 8.340 11.799 1.00 24.34 H new ATOM 0 HG1 THR A 24 10.576 10.247 12.849 1.00 22.34 H new ATOM 0 HG21 THR A 24 9.039 8.492 12.321 1.00 61.14 H new ATOM 0 HG22 THR A 24 9.639 6.823 12.465 1.00 61.14 H new ATOM 0 HG23 THR A 24 9.349 7.794 13.928 1.00 61.14 H new ATOM 374 N ASP A 25 11.534 5.072 13.991 1.00 34.52 N ATOM 375 CA ASP A 25 11.363 3.673 13.614 1.00 0.14 C ATOM 376 C ASP A 25 10.260 3.522 12.571 1.00 3.02 C ATOM 377 O ASP A 25 9.148 4.016 12.753 1.00 62.42 O ATOM 378 CB ASP A 25 11.036 2.827 14.846 1.00 4.10 C ATOM 379 CG ASP A 25 11.939 3.144 16.022 1.00 11.32 C ATOM 380 OD1 ASP A 25 13.174 3.058 15.862 1.00 61.40 O ATOM 381 OD2 ASP A 25 11.410 3.478 17.103 1.00 11.52 O ATOM 0 H ASP A 25 11.333 5.272 14.971 1.00 34.52 H new ATOM 0 HA ASP A 25 12.299 3.322 13.180 1.00 0.14 H new ATOM 0 HB2 ASP A 25 9.998 2.995 15.133 1.00 4.10 H new ATOM 0 HB3 ASP A 25 11.130 1.771 14.593 1.00 4.10 H new ATOM 386 N GLY A 26 10.578 2.837 11.477 1.00 74.42 N ATOM 387 CA GLY A 26 9.604 2.634 10.420 1.00 33.01 C ATOM 388 C GLY A 26 9.713 3.675 9.323 1.00 22.44 C ATOM 389 O GLY A 26 9.183 3.490 8.228 1.00 51.04 O ATOM 0 H GLY A 26 11.492 2.419 11.304 1.00 74.42 H new ATOM 0 HA2 GLY A 26 9.741 1.642 9.990 1.00 33.01 H new ATOM 0 HA3 GLY A 26 8.601 2.662 10.845 1.00 33.01 H new ATOM 393 N TYR A 27 10.401 4.772 9.618 1.00 2.01 N ATOM 394 CA TYR A 27 10.575 5.848 8.650 1.00 52.31 C ATOM 395 C TYR A 27 11.110 5.310 7.327 1.00 63.33 C ATOM 396 O TYR A 27 10.631 5.677 6.254 1.00 70.12 O ATOM 397 CB TYR A 27 11.525 6.911 9.203 1.00 45.53 C ATOM 398 CG TYR A 27 11.571 8.174 8.372 1.00 15.22 C ATOM 399 CD1 TYR A 27 10.639 9.188 8.563 1.00 63.22 C ATOM 400 CD2 TYR A 27 12.543 8.353 7.397 1.00 42.45 C ATOM 401 CE1 TYR A 27 10.676 10.343 7.806 1.00 0.01 C ATOM 402 CE2 TYR A 27 12.588 9.506 6.636 1.00 24.21 C ATOM 403 CZ TYR A 27 11.653 10.498 6.844 1.00 33.54 C ATOM 404 OH TYR A 27 11.693 11.646 6.088 1.00 5.31 O ATOM 0 H TYR A 27 10.847 4.940 10.520 1.00 2.01 H new ATOM 0 HA TYR A 27 9.600 6.300 8.469 1.00 52.31 H new ATOM 0 HB2 TYR A 27 11.221 7.165 10.218 1.00 45.53 H new ATOM 0 HB3 TYR A 27 12.529 6.491 9.267 1.00 45.53 H new ATOM 0 HD1 TYR A 27 9.873 9.071 9.316 1.00 63.22 H new ATOM 0 HD2 TYR A 27 13.277 7.578 7.230 1.00 42.45 H new ATOM 0 HE1 TYR A 27 9.944 11.121 7.966 1.00 0.01 H new ATOM 0 HE2 TYR A 27 13.352 9.629 5.882 1.00 24.21 H new ATOM 0 HH TYR A 27 12.376 12.250 6.447 1.00 5.31 H new ATOM 414 N PHE A 28 12.108 4.436 7.412 1.00 74.54 N ATOM 415 CA PHE A 28 12.710 3.845 6.222 1.00 1.11 C ATOM 416 C PHE A 28 11.652 3.169 5.355 1.00 21.43 C ATOM 417 O PHE A 28 11.637 3.332 4.135 1.00 74.30 O ATOM 418 CB PHE A 28 13.785 2.831 6.619 1.00 42.23 C ATOM 419 CG PHE A 28 14.320 2.040 5.459 1.00 35.34 C ATOM 420 CD1 PHE A 28 15.410 2.495 4.737 1.00 42.15 C ATOM 421 CD2 PHE A 28 13.731 0.840 5.092 1.00 13.42 C ATOM 422 CE1 PHE A 28 15.905 1.769 3.669 1.00 13.13 C ATOM 423 CE2 PHE A 28 14.221 0.110 4.026 1.00 20.24 C ATOM 424 CZ PHE A 28 15.309 0.575 3.313 1.00 15.33 C ATOM 0 H PHE A 28 12.517 4.122 8.292 1.00 74.54 H new ATOM 0 HA PHE A 28 13.171 4.645 5.643 1.00 1.11 H new ATOM 0 HB2 PHE A 28 14.609 3.357 7.101 1.00 42.23 H new ATOM 0 HB3 PHE A 28 13.371 2.144 7.357 1.00 42.23 H new ATOM 0 HD1 PHE A 28 15.880 3.428 5.011 1.00 42.15 H new ATOM 0 HD2 PHE A 28 12.880 0.472 5.645 1.00 13.42 H new ATOM 0 HE1 PHE A 28 16.756 2.135 3.114 1.00 13.13 H new ATOM 0 HE2 PHE A 28 13.754 -0.824 3.750 1.00 20.24 H new ATOM 0 HZ PHE A 28 15.693 0.006 2.479 1.00 15.33 H new ATOM 434 N TYR A 29 10.770 2.409 5.995 1.00 71.35 N ATOM 435 CA TYR A 29 9.710 1.705 5.283 1.00 71.52 C ATOM 436 C TYR A 29 8.609 2.669 4.852 1.00 32.15 C ATOM 437 O TYR A 29 7.877 2.406 3.898 1.00 4.35 O ATOM 438 CB TYR A 29 9.121 0.601 6.164 1.00 43.14 C ATOM 439 CG TYR A 29 7.908 -0.071 5.562 1.00 61.41 C ATOM 440 CD1 TYR A 29 8.042 -1.014 4.550 1.00 51.43 C ATOM 441 CD2 TYR A 29 6.628 0.235 6.007 1.00 52.04 C ATOM 442 CE1 TYR A 29 6.936 -1.630 3.997 1.00 41.23 C ATOM 443 CE2 TYR A 29 5.516 -0.377 5.460 1.00 23.34 C ATOM 444 CZ TYR A 29 5.676 -1.309 4.455 1.00 14.55 C ATOM 445 OH TYR A 29 4.572 -1.921 3.908 1.00 34.12 O ATOM 0 H TYR A 29 10.768 2.265 7.005 1.00 71.35 H new ATOM 0 HA TYR A 29 10.144 1.255 4.390 1.00 71.52 H new ATOM 0 HB2 TYR A 29 9.888 -0.151 6.351 1.00 43.14 H new ATOM 0 HB3 TYR A 29 8.849 1.025 7.130 1.00 43.14 H new ATOM 0 HD1 TYR A 29 9.028 -1.270 4.190 1.00 51.43 H new ATOM 0 HD2 TYR A 29 6.500 0.964 6.794 1.00 52.04 H new ATOM 0 HE1 TYR A 29 7.058 -2.359 3.210 1.00 41.23 H new ATOM 0 HE2 TYR A 29 4.528 -0.127 5.817 1.00 23.34 H new ATOM 0 HH TYR A 29 3.762 -1.583 4.343 1.00 34.12 H new ATOM 455 N GLU A 30 8.499 3.787 5.564 1.00 73.51 N ATOM 456 CA GLU A 30 7.487 4.791 5.256 1.00 20.40 C ATOM 457 C GLU A 30 7.864 5.576 4.003 1.00 10.55 C ATOM 458 O GLU A 30 7.083 5.667 3.055 1.00 5.54 O ATOM 459 CB GLU A 30 7.310 5.747 6.437 1.00 33.13 C ATOM 460 CG GLU A 30 6.349 6.890 6.156 1.00 45.32 C ATOM 461 CD GLU A 30 6.166 7.805 7.351 1.00 52.41 C ATOM 462 OE1 GLU A 30 7.182 8.316 7.868 1.00 74.00 O ATOM 463 OE2 GLU A 30 5.007 8.011 7.769 1.00 23.21 O ATOM 0 H GLU A 30 9.097 4.020 6.357 1.00 73.51 H new ATOM 0 HA GLU A 30 6.544 4.276 5.071 1.00 20.40 H new ATOM 0 HB2 GLU A 30 6.950 5.184 7.298 1.00 33.13 H new ATOM 0 HB3 GLU A 30 8.282 6.159 6.709 1.00 33.13 H new ATOM 0 HG2 GLU A 30 6.719 7.471 5.311 1.00 45.32 H new ATOM 0 HG3 GLU A 30 5.381 6.483 5.863 1.00 45.32 H new ATOM 470 N CYS A 31 9.066 6.143 4.007 1.00 12.43 N ATOM 471 CA CYS A 31 9.548 6.923 2.873 1.00 32.34 C ATOM 472 C CYS A 31 9.662 6.053 1.625 1.00 64.12 C ATOM 473 O CYS A 31 9.546 6.542 0.501 1.00 42.22 O ATOM 474 CB CYS A 31 10.905 7.549 3.198 1.00 23.04 C ATOM 475 SG CYS A 31 12.190 6.342 3.659 1.00 52.11 S ATOM 0 H CYS A 31 9.724 6.077 4.783 1.00 12.43 H new ATOM 0 HA CYS A 31 8.827 7.717 2.677 1.00 32.34 H new ATOM 0 HB2 CYS A 31 11.248 8.116 2.333 1.00 23.04 H new ATOM 0 HB3 CYS A 31 10.779 8.259 4.015 1.00 23.04 H new ATOM 480 N CYS A 32 9.891 4.760 1.830 1.00 11.12 N ATOM 481 CA CYS A 32 10.022 3.821 0.723 1.00 34.20 C ATOM 482 C CYS A 32 8.705 3.690 -0.038 1.00 3.12 C ATOM 483 O CYS A 32 8.688 3.332 -1.216 1.00 44.51 O ATOM 484 CB CYS A 32 10.463 2.450 1.239 1.00 23.12 C ATOM 485 SG CYS A 32 12.270 2.228 1.308 1.00 1.13 S ATOM 0 H CYS A 32 9.990 4.339 2.754 1.00 11.12 H new ATOM 0 HA CYS A 32 10.780 4.206 0.041 1.00 34.20 H new ATOM 0 HB2 CYS A 32 10.051 2.299 2.237 1.00 23.12 H new ATOM 0 HB3 CYS A 32 10.037 1.678 0.598 1.00 23.12 H new ATOM 490 N THR A 33 7.602 3.983 0.644 1.00 23.23 N ATOM 491 CA THR A 33 6.281 3.898 0.034 1.00 24.45 C ATOM 492 C THR A 33 5.516 5.207 0.194 1.00 25.54 C ATOM 493 O THR A 33 4.290 5.237 0.089 1.00 64.10 O ATOM 494 CB THR A 33 5.452 2.753 0.648 1.00 42.52 C ATOM 495 OG1 THR A 33 5.109 3.069 2.002 1.00 74.33 O ATOM 496 CG2 THR A 33 6.224 1.443 0.607 1.00 5.51 C ATOM 0 H THR A 33 7.598 4.281 1.619 1.00 23.23 H new ATOM 0 HA THR A 33 6.434 3.698 -1.026 1.00 24.45 H new ATOM 0 HB THR A 33 4.541 2.637 0.060 1.00 42.52 H new ATOM 0 HG1 THR A 33 4.581 2.338 2.385 1.00 74.33 H new ATOM 0 HG21 THR A 33 5.619 0.650 1.046 1.00 5.51 H new ATOM 0 HG22 THR A 33 6.458 1.191 -0.427 1.00 5.51 H new ATOM 0 HG23 THR A 33 7.150 1.548 1.173 1.00 5.51 H new ATOM 504 N SER A 34 6.248 6.287 0.449 1.00 70.22 N ATOM 505 CA SER A 34 5.637 7.599 0.626 1.00 4.04 C ATOM 506 C SER A 34 6.394 8.662 -0.165 1.00 74.32 C ATOM 507 O SER A 34 7.482 9.085 0.225 1.00 14.24 O ATOM 508 CB SER A 34 5.609 7.975 2.109 1.00 53.30 C ATOM 509 OG SER A 34 4.837 7.050 2.855 1.00 13.30 O ATOM 0 H SER A 34 7.264 6.279 0.538 1.00 70.22 H new ATOM 0 HA SER A 34 4.615 7.551 0.251 1.00 4.04 H new ATOM 0 HB2 SER A 34 6.626 8.003 2.500 1.00 53.30 H new ATOM 0 HB3 SER A 34 5.195 8.977 2.226 1.00 53.30 H new ATOM 0 HG SER A 34 5.400 6.294 3.122 1.00 13.30 H new ATOM 515 N ASP A 35 5.809 9.088 -1.279 1.00 62.34 N ATOM 516 CA ASP A 35 6.426 10.102 -2.127 1.00 30.32 C ATOM 517 C ASP A 35 6.499 11.443 -1.404 1.00 22.03 C ATOM 518 O ASP A 35 7.460 12.195 -1.566 1.00 52.41 O ATOM 519 CB ASP A 35 5.641 10.253 -3.431 1.00 3.42 C ATOM 520 CG ASP A 35 6.037 9.221 -4.468 1.00 33.21 C ATOM 521 OD1 ASP A 35 7.173 8.708 -4.392 1.00 43.42 O ATOM 522 OD2 ASP A 35 5.209 8.924 -5.355 1.00 4.42 O ATOM 0 H ASP A 35 4.909 8.747 -1.616 1.00 62.34 H new ATOM 0 HA ASP A 35 7.441 9.779 -2.359 1.00 30.32 H new ATOM 0 HB2 ASP A 35 4.575 10.163 -3.222 1.00 3.42 H new ATOM 0 HB3 ASP A 35 5.804 11.252 -3.836 1.00 3.42 H new ATOM 527 N SER A 36 5.477 11.736 -0.606 1.00 1.01 N ATOM 528 CA SER A 36 5.423 12.989 0.138 1.00 21.24 C ATOM 529 C SER A 36 6.461 13.001 1.257 1.00 51.53 C ATOM 530 O SER A 36 7.164 13.993 1.457 1.00 31.41 O ATOM 531 CB SER A 36 4.025 13.200 0.722 1.00 31.33 C ATOM 532 OG SER A 36 3.120 13.652 -0.271 1.00 24.34 O ATOM 0 H SER A 36 4.675 11.123 -0.458 1.00 1.01 H new ATOM 0 HA SER A 36 5.647 13.803 -0.552 1.00 21.24 H new ATOM 0 HB2 SER A 36 3.662 12.266 1.151 1.00 31.33 H new ATOM 0 HB3 SER A 36 4.072 13.927 1.533 1.00 31.33 H new ATOM 0 HG SER A 36 2.233 13.778 0.127 1.00 24.34 H new ATOM 538 N THR A 37 6.552 11.892 1.984 1.00 15.30 N ATOM 539 CA THR A 37 7.501 11.775 3.083 1.00 24.50 C ATOM 540 C THR A 37 8.932 11.973 2.597 1.00 64.14 C ATOM 541 O THR A 37 9.800 12.413 3.351 1.00 31.03 O ATOM 542 CB THR A 37 7.392 10.403 3.775 1.00 22.14 C ATOM 543 OG1 THR A 37 6.036 10.156 4.162 1.00 13.03 O ATOM 544 CG2 THR A 37 8.293 10.341 5.000 1.00 42.44 C ATOM 0 H THR A 37 5.979 11.062 1.831 1.00 15.30 H new ATOM 0 HA THR A 37 7.252 12.557 3.800 1.00 24.50 H new ATOM 0 HB THR A 37 7.713 9.638 3.068 1.00 22.14 H new ATOM 0 HG1 THR A 37 6.016 9.478 4.870 1.00 13.03 H new ATOM 0 HG21 THR A 37 8.199 9.363 5.472 1.00 42.44 H new ATOM 0 HG22 THR A 37 9.328 10.500 4.699 1.00 42.44 H new ATOM 0 HG23 THR A 37 7.998 11.115 5.708 1.00 42.44 H new ATOM 552 N PHE A 38 9.173 11.646 1.331 1.00 12.41 N ATOM 553 CA PHE A 38 10.500 11.789 0.744 1.00 70.23 C ATOM 554 C PHE A 38 10.883 13.260 0.615 1.00 53.31 C ATOM 555 O PHE A 38 12.055 13.621 0.725 1.00 14.23 O ATOM 556 CB PHE A 38 10.548 11.116 -0.629 1.00 60.55 C ATOM 557 CG PHE A 38 11.940 10.790 -1.089 1.00 45.32 C ATOM 558 CD1 PHE A 38 12.701 9.844 -0.422 1.00 5.45 C ATOM 559 CD2 PHE A 38 12.489 11.431 -2.189 1.00 35.02 C ATOM 560 CE1 PHE A 38 13.983 9.542 -0.842 1.00 41.42 C ATOM 561 CE2 PHE A 38 13.769 11.133 -2.614 1.00 62.12 C ATOM 562 CZ PHE A 38 14.518 10.188 -1.939 1.00 51.44 C ATOM 0 H PHE A 38 8.467 11.280 0.693 1.00 12.41 H new ATOM 0 HA PHE A 38 11.217 11.302 1.406 1.00 70.23 H new ATOM 0 HB2 PHE A 38 9.961 10.198 -0.596 1.00 60.55 H new ATOM 0 HB3 PHE A 38 10.076 11.770 -1.362 1.00 60.55 H new ATOM 0 HD1 PHE A 38 12.288 9.336 0.437 1.00 5.45 H new ATOM 0 HD2 PHE A 38 11.909 12.172 -2.720 1.00 35.02 H new ATOM 0 HE1 PHE A 38 14.565 8.802 -0.313 1.00 41.42 H new ATOM 0 HE2 PHE A 38 14.184 11.638 -3.473 1.00 62.12 H new ATOM 0 HZ PHE A 38 15.520 9.955 -2.269 1.00 51.44 H new ATOM 572 N LYS A 39 9.886 14.106 0.380 1.00 55.32 N ATOM 573 CA LYS A 39 10.115 15.539 0.236 1.00 12.11 C ATOM 574 C LYS A 39 10.914 16.083 1.416 1.00 41.22 C ATOM 575 O LYS A 39 11.949 16.725 1.235 1.00 52.41 O ATOM 576 CB LYS A 39 8.781 16.281 0.124 1.00 1.22 C ATOM 577 CG LYS A 39 8.005 15.950 -1.139 1.00 0.42 C ATOM 578 CD LYS A 39 7.154 17.124 -1.594 1.00 33.14 C ATOM 579 CE LYS A 39 7.948 18.083 -2.467 1.00 53.02 C ATOM 580 NZ LYS A 39 8.646 19.121 -1.659 1.00 31.31 N ATOM 0 H LYS A 39 8.910 13.824 0.285 1.00 55.32 H new ATOM 0 HA LYS A 39 10.691 15.700 -0.675 1.00 12.11 H new ATOM 0 HB2 LYS A 39 8.167 16.040 0.991 1.00 1.22 H new ATOM 0 HB3 LYS A 39 8.968 17.354 0.155 1.00 1.22 H new ATOM 0 HG2 LYS A 39 8.700 15.674 -1.932 1.00 0.42 H new ATOM 0 HG3 LYS A 39 7.367 15.085 -0.959 1.00 0.42 H new ATOM 0 HD2 LYS A 39 6.291 16.756 -2.148 1.00 33.14 H new ATOM 0 HD3 LYS A 39 6.770 17.656 -0.723 1.00 33.14 H new ATOM 0 HE2 LYS A 39 8.680 17.523 -3.049 1.00 53.02 H new ATOM 0 HE3 LYS A 39 7.278 18.566 -3.178 1.00 53.02 H new ATOM 0 HZ1 LYS A 39 8.764 19.983 -2.229 1.00 31.31 H new ATOM 0 HZ2 LYS A 39 8.082 19.340 -0.813 1.00 31.31 H new ATOM 0 HZ3 LYS A 39 9.580 18.766 -1.370 1.00 31.31 H new ATOM 594 N LYS A 40 10.429 15.821 2.625 1.00 54.14 N ATOM 595 CA LYS A 40 11.099 16.282 3.835 1.00 35.30 C ATOM 596 C LYS A 40 12.513 15.718 3.922 1.00 62.00 C ATOM 597 O LYS A 40 13.476 16.458 4.124 1.00 2.40 O ATOM 598 CB LYS A 40 10.298 15.872 5.073 1.00 32.11 C ATOM 599 CG LYS A 40 9.014 16.663 5.257 1.00 61.25 C ATOM 600 CD LYS A 40 7.883 16.091 4.419 1.00 55.32 C ATOM 601 CE LYS A 40 6.524 16.541 4.936 1.00 65.33 C ATOM 602 NZ LYS A 40 5.452 16.345 3.921 1.00 44.32 N ATOM 0 H LYS A 40 9.574 15.291 2.793 1.00 54.14 H new ATOM 0 HA LYS A 40 11.162 17.369 3.794 1.00 35.30 H new ATOM 0 HB2 LYS A 40 10.055 14.812 5.003 1.00 32.11 H new ATOM 0 HB3 LYS A 40 10.922 15.998 5.957 1.00 32.11 H new ATOM 0 HG2 LYS A 40 8.728 16.656 6.309 1.00 61.25 H new ATOM 0 HG3 LYS A 40 9.183 17.703 4.980 1.00 61.25 H new ATOM 0 HD2 LYS A 40 8.002 16.406 3.382 1.00 55.32 H new ATOM 0 HD3 LYS A 40 7.935 15.002 4.430 1.00 55.32 H new ATOM 0 HE2 LYS A 40 6.276 15.983 5.839 1.00 65.33 H new ATOM 0 HE3 LYS A 40 6.572 17.594 5.215 1.00 65.33 H new ATOM 0 HZ1 LYS A 40 4.542 16.663 4.311 1.00 44.32 H new ATOM 0 HZ2 LYS A 40 5.676 16.898 3.069 1.00 44.32 H new ATOM 0 HZ3 LYS A 40 5.389 15.337 3.673 1.00 44.32 H new ATOM 616 N CYS A 41 12.632 14.404 3.767 1.00 61.42 N ATOM 617 CA CYS A 41 13.929 13.740 3.827 1.00 51.24 C ATOM 618 C CYS A 41 14.898 14.349 2.817 1.00 22.42 C ATOM 619 O CYS A 41 16.099 14.436 3.071 1.00 62.01 O ATOM 620 CB CYS A 41 13.771 12.242 3.560 1.00 64.10 C ATOM 621 SG CYS A 41 15.349 11.345 3.404 1.00 62.25 S ATOM 0 H CYS A 41 11.845 13.777 3.599 1.00 61.42 H new ATOM 0 HA CYS A 41 14.337 13.882 4.828 1.00 51.24 H new ATOM 0 HB2 CYS A 41 13.192 11.798 4.370 1.00 64.10 H new ATOM 0 HB3 CYS A 41 13.196 12.106 2.644 1.00 64.10 H new ATOM 626 N GLN A 42 14.367 14.767 1.673 1.00 12.31 N ATOM 627 CA GLN A 42 15.185 15.367 0.626 1.00 70.13 C ATOM 628 C GLN A 42 15.770 16.697 1.087 1.00 45.50 C ATOM 629 O GLN A 42 16.883 17.063 0.707 1.00 70.55 O ATOM 630 CB GLN A 42 14.356 15.574 -0.643 1.00 33.50 C ATOM 631 CG GLN A 42 14.307 14.350 -1.544 1.00 43.21 C ATOM 632 CD GLN A 42 14.003 14.700 -2.987 1.00 50.13 C ATOM 633 OE1 GLN A 42 14.911 14.897 -3.795 1.00 41.12 O ATOM 634 NE2 GLN A 42 12.720 14.779 -3.320 1.00 12.23 N ATOM 0 H GLN A 42 13.374 14.701 1.448 1.00 12.31 H new ATOM 0 HA GLN A 42 16.007 14.685 0.408 1.00 70.13 H new ATOM 0 HB2 GLN A 42 13.339 15.849 -0.362 1.00 33.50 H new ATOM 0 HB3 GLN A 42 14.769 16.412 -1.204 1.00 33.50 H new ATOM 0 HG2 GLN A 42 15.263 13.828 -1.494 1.00 43.21 H new ATOM 0 HG3 GLN A 42 13.548 13.661 -1.174 1.00 43.21 H new ATOM 0 HE21 GLN A 42 12.000 14.608 -2.618 1.00 12.23 H new ATOM 0 HE22 GLN A 42 12.455 15.011 -4.277 1.00 12.23 H new ATOM 643 N ASP A 43 15.014 17.418 1.908 1.00 63.11 N ATOM 644 CA ASP A 43 15.459 18.708 2.422 1.00 54.31 C ATOM 645 C ASP A 43 16.584 18.531 3.436 1.00 64.11 C ATOM 646 O ASP A 43 17.565 19.277 3.428 1.00 72.41 O ATOM 647 CB ASP A 43 14.289 19.455 3.065 1.00 0.12 C ATOM 648 CG ASP A 43 14.576 20.932 3.249 1.00 4.24 C ATOM 649 OD1 ASP A 43 15.668 21.379 2.840 1.00 51.41 O ATOM 650 OD2 ASP A 43 13.710 21.641 3.804 1.00 61.02 O ATOM 0 H ASP A 43 14.090 17.131 2.232 1.00 63.11 H new ATOM 0 HA ASP A 43 15.839 19.294 1.585 1.00 54.31 H new ATOM 0 HB2 ASP A 43 13.401 19.335 2.445 1.00 0.12 H new ATOM 0 HB3 ASP A 43 14.065 19.008 4.034 1.00 0.12 H new ATOM 655 N LEU A 44 16.437 17.540 4.308 1.00 11.25 N ATOM 656 CA LEU A 44 17.441 17.265 5.330 1.00 31.04 C ATOM 657 C LEU A 44 18.783 16.914 4.695 1.00 14.12 C ATOM 658 O LEU A 44 19.813 17.498 5.033 1.00 42.12 O ATOM 659 CB LEU A 44 16.977 16.121 6.234 1.00 0.42 C ATOM 660 CG LEU A 44 15.561 16.243 6.797 1.00 14.12 C ATOM 661 CD1 LEU A 44 15.269 15.103 7.761 1.00 44.21 C ATOM 662 CD2 LEU A 44 15.374 17.587 7.486 1.00 1.10 C ATOM 0 H LEU A 44 15.632 16.913 4.328 1.00 11.25 H new ATOM 0 HA LEU A 44 17.569 18.166 5.930 1.00 31.04 H new ATOM 0 HB2 LEU A 44 17.044 15.190 5.671 1.00 0.42 H new ATOM 0 HB3 LEU A 44 17.673 16.039 7.069 1.00 0.42 H new ATOM 0 HG LEU A 44 14.856 16.181 5.968 1.00 14.12 H new ATOM 0 HD11 LEU A 44 14.257 15.207 8.151 1.00 44.21 H new ATOM 0 HD12 LEU A 44 15.360 14.151 7.237 1.00 44.21 H new ATOM 0 HD13 LEU A 44 15.981 15.133 8.586 1.00 44.21 H new ATOM 0 HD21 LEU A 44 14.360 17.656 7.880 1.00 1.10 H new ATOM 0 HD22 LEU A 44 16.089 17.679 8.304 1.00 1.10 H new ATOM 0 HD23 LEU A 44 15.539 18.390 6.768 1.00 1.10 H new ATOM 674 N LEU A 45 18.762 15.959 3.772 1.00 24.34 N ATOM 675 CA LEU A 45 19.977 15.531 3.087 1.00 2.12 C ATOM 676 C LEU A 45 20.575 16.675 2.274 1.00 70.30 C ATOM 677 O LEU A 45 21.780 16.708 2.023 1.00 41.41 O ATOM 678 CB LEU A 45 19.679 14.342 2.173 1.00 73.41 C ATOM 679 CG LEU A 45 19.198 13.066 2.866 1.00 11.30 C ATOM 680 CD1 LEU A 45 18.916 11.977 1.843 1.00 25.53 C ATOM 681 CD2 LEU A 45 20.225 12.593 3.884 1.00 63.32 C ATOM 0 H LEU A 45 17.918 15.466 3.481 1.00 24.34 H new ATOM 0 HA LEU A 45 20.703 15.228 3.842 1.00 2.12 H new ATOM 0 HB2 LEU A 45 18.922 14.646 1.450 1.00 73.41 H new ATOM 0 HB3 LEU A 45 20.582 14.107 1.610 1.00 73.41 H new ATOM 0 HG LEU A 45 18.270 13.289 3.393 1.00 11.30 H new ATOM 0 HD11 LEU A 45 18.575 11.077 2.354 1.00 25.53 H new ATOM 0 HD12 LEU A 45 18.144 12.317 1.153 1.00 25.53 H new ATOM 0 HD13 LEU A 45 19.827 11.755 1.287 1.00 25.53 H new ATOM 0 HD21 LEU A 45 19.866 11.684 4.367 1.00 63.32 H new ATOM 0 HD22 LEU A 45 21.169 12.387 3.380 1.00 63.32 H new ATOM 0 HD23 LEU A 45 20.376 13.368 4.635 1.00 63.32 H new ATOM 693 N HIS A 46 19.725 17.612 1.866 1.00 32.24 N ATOM 694 CA HIS A 46 20.170 18.759 1.084 1.00 54.53 C ATOM 695 C HIS A 46 20.908 19.764 1.964 1.00 71.25 C ATOM 696 O HIS A 46 21.002 20.945 1.628 1.00 3.15 O ATOM 697 CB HIS A 46 18.977 19.436 0.408 1.00 14.00 C ATOM 698 CG HIS A 46 18.610 18.827 -0.910 1.00 60.22 C ATOM 699 ND1 HIS A 46 17.633 19.346 -1.733 1.00 60.44 N ATOM 700 CD2 HIS A 46 19.097 17.737 -1.548 1.00 22.33 C ATOM 701 CE1 HIS A 46 17.534 18.600 -2.819 1.00 72.14 C ATOM 702 NE2 HIS A 46 18.412 17.617 -2.732 1.00 11.24 N ATOM 0 H HIS A 46 18.725 17.599 2.064 1.00 32.24 H new ATOM 0 HA HIS A 46 20.857 18.400 0.318 1.00 54.53 H new ATOM 0 HB2 HIS A 46 18.116 19.386 1.074 1.00 14.00 H new ATOM 0 HB3 HIS A 46 19.205 20.492 0.260 1.00 14.00 H new ATOM 0 HD2 HIS A 46 19.879 17.083 -1.192 1.00 22.33 H new ATOM 0 HE1 HIS A 46 16.851 18.766 -3.639 1.00 72.14 H new ATOM 0 HE2 HIS A 46 18.557 16.888 -3.430 1.00 11.24 H new TER 710 HIS A 46