USER MOD reduce.3.24.130724 H: found=0, std=0, add=345, rem=0, adj=12 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 -149:sc= 1.18 USER MOD Set 1.2: A 36 SER OG : rot 180:sc= 0.0703 USER MOD Set 1.3: A 37 THR OG1 : rot -150:sc= 0.937 USER MOD Set 2.1: A 3 ASN : amide:sc= -0.931 K(o=-0.93,f=-1.8) USER MOD Set 2.2: A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 ALA N :NH3+ -110:sc= 0.0951 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -105:sc= -1.14 (180deg=-4.4!) USER MOD Single : A 7 ASN : amide:sc= -0.122 K(o=-0.12,f=-2.7!) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 166:sc=-0.00606 (180deg=-0.133) USER MOD Single : A 24 THR OG1 : rot 180:sc= -1.07 USER MOD Single : A 27 TYR OH : rot 180:sc= -0.605 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ -146:sc= 0 (180deg=-0.17) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 GLN : amide:sc= -0.262 X(o=-0.26,f=-0.31) USER MOD Single : A 46 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 0.271 -2.506 -1.267 1.00 64.31 N ATOM 2 CA ALA A 1 1.276 -1.473 -1.483 1.00 3.30 C ATOM 3 C ALA A 1 2.456 -2.013 -2.285 1.00 14.41 C ATOM 4 O ALA A 1 2.497 -3.195 -2.627 1.00 11.43 O ATOM 5 CB ALA A 1 1.753 -0.914 -0.151 1.00 2.14 C ATOM 0 H1 ALA A 1 -0.577 -2.288 -1.828 1.00 64.31 H new ATOM 0 H2 ALA A 1 0.653 -3.428 -1.560 1.00 64.31 H new ATOM 0 H3 ALA A 1 0.019 -2.540 -0.259 1.00 64.31 H new ATOM 0 HA ALA A 1 0.817 -0.669 -2.059 1.00 3.30 H new ATOM 0 HB1 ALA A 1 2.503 -0.143 -0.328 1.00 2.14 H new ATOM 0 HB2 ALA A 1 0.908 -0.482 0.386 1.00 2.14 H new ATOM 0 HB3 ALA A 1 2.189 -1.716 0.445 1.00 2.14 H new ATOM 11 N ASP A 2 3.412 -1.140 -2.583 1.00 14.35 N ATOM 12 CA ASP A 2 4.592 -1.529 -3.344 1.00 65.25 C ATOM 13 C ASP A 2 5.840 -0.835 -2.806 1.00 72.41 C ATOM 14 O ASP A 2 5.805 0.345 -2.462 1.00 24.05 O ATOM 15 CB ASP A 2 4.405 -1.192 -4.824 1.00 52.15 C ATOM 16 CG ASP A 2 3.533 -2.203 -5.543 1.00 24.32 C ATOM 17 OD1 ASP A 2 4.027 -3.314 -5.828 1.00 35.41 O ATOM 18 OD2 ASP A 2 2.358 -1.883 -5.821 1.00 23.54 O ATOM 0 H ASP A 2 3.392 -0.158 -2.309 1.00 14.35 H new ATOM 0 HA ASP A 2 4.723 -2.606 -3.238 1.00 65.25 H new ATOM 0 HB2 ASP A 2 3.958 -0.202 -4.914 1.00 52.15 H new ATOM 0 HB3 ASP A 2 5.380 -1.147 -5.309 1.00 52.15 H new ATOM 23 N ASN A 3 6.940 -1.578 -2.736 1.00 10.12 N ATOM 24 CA ASN A 3 8.198 -1.034 -2.238 1.00 23.44 C ATOM 25 C ASN A 3 9.084 -0.570 -3.389 1.00 64.15 C ATOM 26 O ASN A 3 9.560 -1.379 -4.187 1.00 2.33 O ATOM 27 CB ASN A 3 8.936 -2.083 -1.403 1.00 31.32 C ATOM 28 CG ASN A 3 8.620 -1.972 0.076 1.00 34.02 C ATOM 29 OD1 ASN A 3 8.612 -0.878 0.640 1.00 2.31 O ATOM 30 ND2 ASN A 3 8.357 -3.108 0.712 1.00 55.12 N ATOM 0 H ASN A 3 6.986 -2.557 -3.018 1.00 10.12 H new ATOM 0 HA ASN A 3 7.969 -0.173 -1.610 1.00 23.44 H new ATOM 0 HB2 ASN A 3 8.667 -3.079 -1.755 1.00 31.32 H new ATOM 0 HB3 ASN A 3 10.010 -1.972 -1.552 1.00 31.32 H new ATOM 0 HD21 ASN A 3 8.137 -3.096 1.708 1.00 55.12 H new ATOM 0 HD22 ASN A 3 8.375 -3.993 0.204 1.00 55.12 H new ATOM 37 N LYS A 4 9.303 0.738 -3.471 1.00 15.14 N ATOM 38 CA LYS A 4 10.133 1.312 -4.523 1.00 33.00 C ATOM 39 C LYS A 4 11.608 1.013 -4.276 1.00 11.20 C ATOM 40 O LYS A 4 12.327 0.592 -5.183 1.00 11.43 O ATOM 41 CB LYS A 4 9.915 2.824 -4.605 1.00 55.52 C ATOM 42 CG LYS A 4 8.452 3.231 -4.561 1.00 52.34 C ATOM 43 CD LYS A 4 7.685 2.685 -5.754 1.00 31.53 C ATOM 44 CE LYS A 4 7.003 1.366 -5.421 1.00 12.42 C ATOM 45 NZ LYS A 4 5.869 1.080 -6.343 1.00 11.32 N ATOM 0 H LYS A 4 8.916 1.421 -2.820 1.00 15.14 H new ATOM 0 HA LYS A 4 9.842 0.857 -5.470 1.00 33.00 H new ATOM 0 HB2 LYS A 4 10.442 3.304 -3.780 1.00 55.52 H new ATOM 0 HB3 LYS A 4 10.360 3.197 -5.528 1.00 55.52 H new ATOM 0 HG2 LYS A 4 8.000 2.867 -3.639 1.00 52.34 H new ATOM 0 HG3 LYS A 4 8.376 4.318 -4.545 1.00 52.34 H new ATOM 0 HD2 LYS A 4 6.938 3.412 -6.072 1.00 31.53 H new ATOM 0 HD3 LYS A 4 8.367 2.542 -6.592 1.00 31.53 H new ATOM 0 HE2 LYS A 4 7.731 0.556 -5.478 1.00 12.42 H new ATOM 0 HE3 LYS A 4 6.638 1.395 -4.394 1.00 12.42 H new ATOM 0 HZ1 LYS A 4 4.969 1.249 -5.850 1.00 11.32 H new ATOM 0 HZ2 LYS A 4 5.931 1.703 -7.173 1.00 11.32 H new ATOM 0 HZ3 LYS A 4 5.914 0.088 -6.651 1.00 11.32 H new ATOM 59 N CYS A 5 12.053 1.232 -3.043 1.00 71.11 N ATOM 60 CA CYS A 5 13.442 0.985 -2.676 1.00 0.30 C ATOM 61 C CYS A 5 13.838 -0.456 -2.982 1.00 33.43 C ATOM 62 O CYS A 5 14.991 -0.738 -3.306 1.00 73.03 O ATOM 63 CB CYS A 5 13.659 1.281 -1.191 1.00 2.43 C ATOM 64 SG CYS A 5 12.480 0.441 -0.085 1.00 24.20 S ATOM 0 H CYS A 5 11.471 1.580 -2.281 1.00 71.11 H new ATOM 0 HA CYS A 5 14.072 1.649 -3.268 1.00 0.30 H new ATOM 0 HB2 CYS A 5 14.672 0.985 -0.917 1.00 2.43 H new ATOM 0 HB3 CYS A 5 13.587 2.357 -1.032 1.00 2.43 H new ATOM 69 N GLU A 6 12.873 -1.364 -2.875 1.00 74.44 N ATOM 70 CA GLU A 6 13.121 -2.777 -3.140 1.00 51.30 C ATOM 71 C GLU A 6 13.620 -2.983 -4.567 1.00 63.31 C ATOM 72 O GLU A 6 14.315 -3.956 -4.858 1.00 73.20 O ATOM 73 CB GLU A 6 11.847 -3.593 -2.911 1.00 22.15 C ATOM 74 CG GLU A 6 11.771 -4.228 -1.532 1.00 0.50 C ATOM 75 CD GLU A 6 12.218 -3.286 -0.431 1.00 14.42 C ATOM 76 OE1 GLU A 6 13.440 -3.183 -0.196 1.00 73.03 O ATOM 77 OE2 GLU A 6 11.344 -2.651 0.196 1.00 11.44 O ATOM 0 H GLU A 6 11.913 -1.147 -2.607 1.00 74.44 H new ATOM 0 HA GLU A 6 13.892 -3.120 -2.450 1.00 51.30 H new ATOM 0 HB2 GLU A 6 10.981 -2.946 -3.052 1.00 22.15 H new ATOM 0 HB3 GLU A 6 11.787 -4.376 -3.666 1.00 22.15 H new ATOM 0 HG2 GLU A 6 10.747 -4.547 -1.339 1.00 0.50 H new ATOM 0 HG3 GLU A 6 12.392 -5.123 -1.514 1.00 0.50 H new ATOM 84 N ASN A 7 13.260 -2.060 -5.453 1.00 63.41 N ATOM 85 CA ASN A 7 13.670 -2.141 -6.850 1.00 64.14 C ATOM 86 C ASN A 7 14.743 -1.102 -7.164 1.00 14.05 C ATOM 87 O ASN A 7 15.546 -1.281 -8.079 1.00 1.52 O ATOM 88 CB ASN A 7 12.464 -1.939 -7.770 1.00 4.00 C ATOM 89 CG ASN A 7 11.351 -2.930 -7.490 1.00 63.20 C ATOM 90 OD1 ASN A 7 11.519 -3.864 -6.705 1.00 43.15 O ATOM 91 ND2 ASN A 7 10.206 -2.731 -8.133 1.00 4.13 N ATOM 0 H ASN A 7 12.685 -1.248 -5.228 1.00 63.41 H new ATOM 0 HA ASN A 7 14.088 -3.133 -7.023 1.00 64.14 H new ATOM 0 HB2 ASN A 7 12.083 -0.925 -7.648 1.00 4.00 H new ATOM 0 HB3 ASN A 7 12.782 -2.037 -8.808 1.00 4.00 H new ATOM 0 HD21 ASN A 7 9.421 -3.366 -7.985 1.00 4.13 H new ATOM 0 HD22 ASN A 7 10.112 -1.944 -8.775 1.00 4.13 H new ATOM 98 N SER A 8 14.749 -0.016 -6.397 1.00 32.34 N ATOM 99 CA SER A 8 15.720 1.053 -6.594 1.00 10.42 C ATOM 100 C SER A 8 16.766 1.049 -5.483 1.00 70.02 C ATOM 101 O SER A 8 16.440 1.208 -4.306 1.00 54.41 O ATOM 102 CB SER A 8 15.014 2.410 -6.640 1.00 30.23 C ATOM 103 OG SER A 8 14.309 2.577 -7.858 1.00 21.04 O ATOM 0 H SER A 8 14.092 0.146 -5.634 1.00 32.34 H new ATOM 0 HA SER A 8 16.224 0.881 -7.545 1.00 10.42 H new ATOM 0 HB2 SER A 8 14.322 2.492 -5.802 1.00 30.23 H new ATOM 0 HB3 SER A 8 15.747 3.209 -6.528 1.00 30.23 H new ATOM 0 HG SER A 8 13.865 3.451 -7.862 1.00 21.04 H new ATOM 109 N LEU A 9 18.025 0.865 -5.866 1.00 12.34 N ATOM 110 CA LEU A 9 19.121 0.840 -4.903 1.00 71.13 C ATOM 111 C LEU A 9 19.349 2.222 -4.301 1.00 15.45 C ATOM 112 O LEU A 9 19.678 2.350 -3.121 1.00 65.33 O ATOM 113 CB LEU A 9 20.404 0.346 -5.574 1.00 54.15 C ATOM 114 CG LEU A 9 21.110 1.346 -6.491 1.00 15.12 C ATOM 115 CD1 LEU A 9 22.149 2.140 -5.715 1.00 21.33 C ATOM 116 CD2 LEU A 9 21.753 0.628 -7.668 1.00 44.41 C ATOM 0 H LEU A 9 18.312 0.731 -6.836 1.00 12.34 H new ATOM 0 HA LEU A 9 18.850 0.154 -4.100 1.00 71.13 H new ATOM 0 HB2 LEU A 9 21.103 0.041 -4.795 1.00 54.15 H new ATOM 0 HB3 LEU A 9 20.166 -0.545 -6.156 1.00 54.15 H new ATOM 0 HG LEU A 9 20.367 2.042 -6.879 1.00 15.12 H new ATOM 0 HD11 LEU A 9 22.641 2.846 -6.384 1.00 21.33 H new ATOM 0 HD12 LEU A 9 21.661 2.685 -4.907 1.00 21.33 H new ATOM 0 HD13 LEU A 9 22.890 1.459 -5.298 1.00 21.33 H new ATOM 0 HD21 LEU A 9 22.251 1.355 -8.310 1.00 44.41 H new ATOM 0 HD22 LEU A 9 22.484 -0.092 -7.300 1.00 44.41 H new ATOM 0 HD23 LEU A 9 20.985 0.105 -8.239 1.00 44.41 H new ATOM 128 N ARG A 10 19.168 3.255 -5.117 1.00 41.32 N ATOM 129 CA ARG A 10 19.353 4.629 -4.664 1.00 72.33 C ATOM 130 C ARG A 10 18.279 5.016 -3.651 1.00 44.23 C ATOM 131 O ARG A 10 18.574 5.625 -2.623 1.00 33.15 O ATOM 132 CB ARG A 10 19.317 5.590 -5.854 1.00 61.30 C ATOM 133 CG ARG A 10 20.692 5.918 -6.413 1.00 53.12 C ATOM 134 CD ARG A 10 20.647 7.136 -7.323 1.00 73.20 C ATOM 135 NE ARG A 10 21.920 7.359 -8.002 1.00 3.22 N ATOM 136 CZ ARG A 10 22.184 8.436 -8.733 1.00 43.31 C ATOM 137 NH1 ARG A 10 21.268 9.383 -8.879 1.00 1.50 N ATOM 138 NH2 ARG A 10 23.367 8.568 -9.320 1.00 21.22 N ATOM 0 H ARG A 10 18.893 3.167 -6.095 1.00 41.32 H new ATOM 0 HA ARG A 10 20.327 4.698 -4.180 1.00 72.33 H new ATOM 0 HB2 ARG A 10 18.707 5.153 -6.645 1.00 61.30 H new ATOM 0 HB3 ARG A 10 18.828 6.515 -5.549 1.00 61.30 H new ATOM 0 HG2 ARG A 10 21.386 6.101 -5.592 1.00 53.12 H new ATOM 0 HG3 ARG A 10 21.074 5.061 -6.968 1.00 53.12 H new ATOM 0 HD2 ARG A 10 19.859 7.006 -8.064 1.00 73.20 H new ATOM 0 HD3 ARG A 10 20.390 8.018 -6.736 1.00 73.20 H new ATOM 0 HE ARG A 10 22.646 6.649 -7.910 1.00 3.22 H new ATOM 0 HH11 ARG A 10 20.358 9.286 -8.429 1.00 1.50 H new ATOM 0 HH12 ARG A 10 21.474 10.209 -9.441 1.00 1.50 H new ATOM 0 HH21 ARG A 10 24.075 7.842 -9.210 1.00 21.22 H new ATOM 0 HH22 ARG A 10 23.568 9.396 -9.881 1.00 21.22 H new ATOM 152 N ARG A 11 17.035 4.660 -3.950 1.00 74.44 N ATOM 153 CA ARG A 11 15.917 4.971 -3.067 1.00 44.41 C ATOM 154 C ARG A 11 16.091 4.293 -1.711 1.00 54.22 C ATOM 155 O ARG A 11 15.699 4.838 -0.680 1.00 2.31 O ATOM 156 CB ARG A 11 14.598 4.532 -3.704 1.00 52.02 C ATOM 157 CG ARG A 11 13.377 4.845 -2.854 1.00 63.41 C ATOM 158 CD ARG A 11 12.942 6.293 -3.015 1.00 61.33 C ATOM 159 NE ARG A 11 12.004 6.462 -4.122 1.00 11.33 N ATOM 160 CZ ARG A 11 11.763 7.629 -4.708 1.00 53.53 C ATOM 161 NH1 ARG A 11 12.388 8.724 -4.296 1.00 73.15 N ATOM 162 NH2 ARG A 11 10.895 7.703 -5.709 1.00 50.54 N ATOM 0 H ARG A 11 16.775 4.156 -4.798 1.00 74.44 H new ATOM 0 HA ARG A 11 15.896 6.050 -2.914 1.00 44.41 H new ATOM 0 HB2 ARG A 11 14.491 5.021 -4.672 1.00 52.02 H new ATOM 0 HB3 ARG A 11 14.634 3.459 -3.891 1.00 52.02 H new ATOM 0 HG2 ARG A 11 12.557 4.184 -3.136 1.00 63.41 H new ATOM 0 HG3 ARG A 11 13.601 4.646 -1.806 1.00 63.41 H new ATOM 0 HD2 ARG A 11 12.478 6.637 -2.091 1.00 61.33 H new ATOM 0 HD3 ARG A 11 13.819 6.918 -3.184 1.00 61.33 H new ATOM 0 HE ARG A 11 11.507 5.639 -4.463 1.00 11.33 H new ATOM 0 HH11 ARG A 11 13.056 8.671 -3.527 1.00 73.15 H new ATOM 0 HH12 ARG A 11 12.201 9.619 -4.748 1.00 73.15 H new ATOM 0 HH21 ARG A 11 10.412 6.863 -6.029 1.00 50.54 H new ATOM 0 HH22 ARG A 11 10.710 8.600 -6.159 1.00 50.54 H new ATOM 176 N GLU A 12 16.679 3.101 -1.722 1.00 42.23 N ATOM 177 CA GLU A 12 16.902 2.349 -0.493 1.00 64.24 C ATOM 178 C GLU A 12 18.007 2.988 0.343 1.00 43.02 C ATOM 179 O GLU A 12 17.827 3.250 1.532 1.00 13.43 O ATOM 180 CB GLU A 12 17.267 0.898 -0.816 1.00 54.13 C ATOM 181 CG GLU A 12 17.015 -0.063 0.333 1.00 1.15 C ATOM 182 CD GLU A 12 17.889 -1.300 0.262 1.00 44.22 C ATOM 183 OE1 GLU A 12 19.108 -1.153 0.035 1.00 64.02 O ATOM 184 OE2 GLU A 12 17.354 -2.415 0.433 1.00 13.12 O ATOM 0 H GLU A 12 17.009 2.636 -2.568 1.00 42.23 H new ATOM 0 HA GLU A 12 15.978 2.364 0.085 1.00 64.24 H new ATOM 0 HB2 GLU A 12 16.693 0.572 -1.683 1.00 54.13 H new ATOM 0 HB3 GLU A 12 18.320 0.850 -1.094 1.00 54.13 H new ATOM 0 HG2 GLU A 12 17.195 0.451 1.277 1.00 1.15 H new ATOM 0 HG3 GLU A 12 15.967 -0.363 0.328 1.00 1.15 H new ATOM 191 N ILE A 13 19.150 3.235 -0.288 1.00 25.13 N ATOM 192 CA ILE A 13 20.284 3.843 0.397 1.00 1.43 C ATOM 193 C ILE A 13 19.928 5.229 0.925 1.00 21.04 C ATOM 194 O ILE A 13 20.424 5.653 1.969 1.00 60.02 O ATOM 195 CB ILE A 13 21.507 3.959 -0.531 1.00 42.05 C ATOM 196 CG1 ILE A 13 21.919 2.577 -1.043 1.00 54.13 C ATOM 197 CG2 ILE A 13 22.664 4.626 0.197 1.00 43.20 C ATOM 198 CD1 ILE A 13 22.747 2.623 -2.308 1.00 3.21 C ATOM 0 H ILE A 13 19.315 3.024 -1.272 1.00 25.13 H new ATOM 0 HA ILE A 13 20.534 3.190 1.233 1.00 1.43 H new ATOM 0 HB ILE A 13 21.237 4.578 -1.387 1.00 42.05 H new ATOM 0 HG12 ILE A 13 22.486 2.065 -0.266 1.00 54.13 H new ATOM 0 HG13 ILE A 13 21.023 1.984 -1.226 1.00 54.13 H new ATOM 0 HG21 ILE A 13 23.521 4.700 -0.473 1.00 43.20 H new ATOM 0 HG22 ILE A 13 22.366 5.624 0.517 1.00 43.20 H new ATOM 0 HG23 ILE A 13 22.936 4.032 1.069 1.00 43.20 H new ATOM 0 HD11 ILE A 13 23.003 1.608 -2.613 1.00 3.21 H new ATOM 0 HD12 ILE A 13 22.175 3.106 -3.100 1.00 3.21 H new ATOM 0 HD13 ILE A 13 23.661 3.188 -2.124 1.00 3.21 H new ATOM 210 N ALA A 14 19.064 5.929 0.198 1.00 10.32 N ATOM 211 CA ALA A 14 18.638 7.266 0.595 1.00 21.42 C ATOM 212 C ALA A 14 17.751 7.214 1.834 1.00 31.53 C ATOM 213 O ALA A 14 17.891 8.029 2.746 1.00 43.52 O ATOM 214 CB ALA A 14 17.907 7.949 -0.551 1.00 63.02 C ATOM 0 H ALA A 14 18.645 5.593 -0.669 1.00 10.32 H new ATOM 0 HA ALA A 14 19.528 7.846 0.841 1.00 21.42 H new ATOM 0 HB1 ALA A 14 17.595 8.946 -0.241 1.00 63.02 H new ATOM 0 HB2 ALA A 14 18.572 8.028 -1.411 1.00 63.02 H new ATOM 0 HB3 ALA A 14 17.030 7.363 -0.824 1.00 63.02 H new ATOM 220 N CYS A 15 16.837 6.250 1.862 1.00 75.34 N ATOM 221 CA CYS A 15 15.925 6.091 2.988 1.00 11.42 C ATOM 222 C CYS A 15 16.688 5.723 4.257 1.00 34.34 C ATOM 223 O CYS A 15 16.404 6.240 5.337 1.00 44.20 O ATOM 224 CB CYS A 15 14.879 5.018 2.678 1.00 5.24 C ATOM 225 SG CYS A 15 13.319 5.673 2.004 1.00 61.13 S ATOM 0 H CYS A 15 16.708 5.566 1.116 1.00 75.34 H new ATOM 0 HA CYS A 15 15.420 7.043 3.152 1.00 11.42 H new ATOM 0 HB2 CYS A 15 15.301 4.310 1.965 1.00 5.24 H new ATOM 0 HB3 CYS A 15 14.663 4.462 3.590 1.00 5.24 H new ATOM 230 N GLY A 16 17.658 4.824 4.118 1.00 13.05 N ATOM 231 CA GLY A 16 18.446 4.401 5.261 1.00 45.31 C ATOM 232 C GLY A 16 19.100 5.566 5.977 1.00 10.34 C ATOM 233 O GLY A 16 19.101 5.624 7.207 1.00 45.44 O ATOM 0 H GLY A 16 17.912 4.381 3.235 1.00 13.05 H new ATOM 0 HA2 GLY A 16 17.806 3.862 5.960 1.00 45.31 H new ATOM 0 HA3 GLY A 16 19.216 3.704 4.930 1.00 45.31 H new ATOM 237 N GLN A 17 19.658 6.495 5.207 1.00 33.02 N ATOM 238 CA GLN A 17 20.320 7.663 5.777 1.00 35.41 C ATOM 239 C GLN A 17 19.348 8.482 6.619 1.00 15.41 C ATOM 240 O GLN A 17 19.582 8.716 7.805 1.00 15.22 O ATOM 241 CB GLN A 17 20.910 8.533 4.666 1.00 22.14 C ATOM 242 CG GLN A 17 22.203 7.983 4.085 1.00 74.12 C ATOM 243 CD GLN A 17 23.056 9.057 3.439 1.00 33.13 C ATOM 244 OE1 GLN A 17 23.693 9.856 4.126 1.00 15.31 O ATOM 245 NE2 GLN A 17 23.073 9.081 2.112 1.00 40.23 N ATOM 0 H GLN A 17 19.665 6.462 4.188 1.00 33.02 H new ATOM 0 HA GLN A 17 21.126 7.314 6.422 1.00 35.41 H new ATOM 0 HB2 GLN A 17 20.176 8.634 3.866 1.00 22.14 H new ATOM 0 HB3 GLN A 17 21.094 9.533 5.058 1.00 22.14 H new ATOM 0 HG2 GLN A 17 22.775 7.497 4.876 1.00 74.12 H new ATOM 0 HG3 GLN A 17 21.968 7.217 3.346 1.00 74.12 H new ATOM 0 HE21 GLN A 17 22.530 8.399 1.583 1.00 40.23 H new ATOM 0 HE22 GLN A 17 23.630 9.781 1.622 1.00 40.23 H new ATOM 254 N CYS A 18 18.256 8.917 5.998 1.00 0.34 N ATOM 255 CA CYS A 18 17.248 9.712 6.690 1.00 41.15 C ATOM 256 C CYS A 18 16.653 8.936 7.861 1.00 54.12 C ATOM 257 O CYS A 18 16.283 9.518 8.881 1.00 45.32 O ATOM 258 CB CYS A 18 16.139 10.123 5.719 1.00 31.11 C ATOM 259 SG CYS A 18 16.502 11.636 4.772 1.00 1.23 S ATOM 0 H CYS A 18 18.047 8.732 5.017 1.00 0.34 H new ATOM 0 HA CYS A 18 17.731 10.608 7.080 1.00 41.15 H new ATOM 0 HB2 CYS A 18 15.960 9.305 5.021 1.00 31.11 H new ATOM 0 HB3 CYS A 18 15.216 10.271 6.280 1.00 31.11 H new ATOM 264 N ARG A 19 16.563 7.619 7.706 1.00 11.23 N ATOM 265 CA ARG A 19 16.012 6.763 8.750 1.00 12.30 C ATOM 266 C ARG A 19 16.781 6.935 10.057 1.00 51.34 C ATOM 267 O ARG A 19 16.198 6.904 11.141 1.00 71.25 O ATOM 268 CB ARG A 19 16.051 5.298 8.312 1.00 44.24 C ATOM 269 CG ARG A 19 15.477 4.339 9.341 1.00 25.42 C ATOM 270 CD ARG A 19 16.270 3.042 9.397 1.00 72.14 C ATOM 271 NE ARG A 19 15.503 1.958 10.004 1.00 21.53 N ATOM 272 CZ ARG A 19 16.026 0.781 10.331 1.00 60.14 C ATOM 273 NH1 ARG A 19 17.311 0.538 10.109 1.00 15.21 N ATOM 274 NH2 ARG A 19 15.264 -0.156 10.880 1.00 13.12 N ATOM 0 H ARG A 19 16.864 7.122 6.868 1.00 11.23 H new ATOM 0 HA ARG A 19 14.976 7.058 8.917 1.00 12.30 H new ATOM 0 HB2 ARG A 19 15.496 5.192 7.380 1.00 44.24 H new ATOM 0 HB3 ARG A 19 17.083 5.018 8.103 1.00 44.24 H new ATOM 0 HG2 ARG A 19 15.481 4.812 10.323 1.00 25.42 H new ATOM 0 HG3 ARG A 19 14.437 4.121 9.097 1.00 25.42 H new ATOM 0 HD2 ARG A 19 16.567 2.755 8.388 1.00 72.14 H new ATOM 0 HD3 ARG A 19 17.186 3.201 9.966 1.00 72.14 H new ATOM 0 HE ARG A 19 14.512 2.113 10.187 1.00 21.53 H new ATOM 0 HH11 ARG A 19 17.900 1.255 9.686 1.00 15.21 H new ATOM 0 HH12 ARG A 19 17.710 -0.366 10.361 1.00 15.21 H new ATOM 0 HH21 ARG A 19 14.275 0.027 11.052 1.00 13.12 H new ATOM 0 HH22 ARG A 19 15.667 -1.059 11.130 1.00 13.12 H new ATOM 288 N ASP A 20 18.092 7.117 9.946 1.00 62.54 N ATOM 289 CA ASP A 20 18.942 7.294 11.118 1.00 55.03 C ATOM 290 C ASP A 20 18.911 8.742 11.597 1.00 51.03 C ATOM 291 O ASP A 20 18.630 9.016 12.764 1.00 64.41 O ATOM 292 CB ASP A 20 20.379 6.879 10.800 1.00 50.31 C ATOM 293 CG ASP A 20 21.124 6.388 12.025 1.00 3.45 C ATOM 294 OD1 ASP A 20 20.569 5.544 12.758 1.00 32.14 O ATOM 295 OD2 ASP A 20 22.263 6.849 12.252 1.00 12.52 O ATOM 0 H ASP A 20 18.590 7.146 9.056 1.00 62.54 H new ATOM 0 HA ASP A 20 18.557 6.658 11.915 1.00 55.03 H new ATOM 0 HB2 ASP A 20 20.368 6.093 10.045 1.00 50.31 H new ATOM 0 HB3 ASP A 20 20.912 7.727 10.370 1.00 50.31 H new ATOM 300 N LYS A 21 19.202 9.667 10.688 1.00 22.31 N ATOM 301 CA LYS A 21 19.208 11.087 11.016 1.00 2.42 C ATOM 302 C LYS A 21 17.881 11.508 11.638 1.00 35.34 C ATOM 303 O LYS A 21 17.844 12.035 12.750 1.00 12.31 O ATOM 304 CB LYS A 21 19.482 11.920 9.762 1.00 43.30 C ATOM 305 CG LYS A 21 20.861 11.690 9.168 1.00 22.11 C ATOM 306 CD LYS A 21 21.911 12.555 9.845 1.00 43.04 C ATOM 307 CE LYS A 21 22.500 11.865 11.065 1.00 20.34 C ATOM 308 NZ LYS A 21 23.888 12.325 11.348 1.00 53.33 N ATOM 0 H LYS A 21 19.437 9.458 9.718 1.00 22.31 H new ATOM 0 HA LYS A 21 20.001 11.263 11.742 1.00 2.42 H new ATOM 0 HB2 LYS A 21 18.728 11.687 9.010 1.00 43.30 H new ATOM 0 HB3 LYS A 21 19.373 12.977 10.007 1.00 43.30 H new ATOM 0 HG2 LYS A 21 21.132 10.639 9.271 1.00 22.11 H new ATOM 0 HG3 LYS A 21 20.840 11.910 8.101 1.00 22.11 H new ATOM 0 HD2 LYS A 21 22.707 12.785 9.136 1.00 43.04 H new ATOM 0 HD3 LYS A 21 21.465 13.504 10.142 1.00 43.04 H new ATOM 0 HE2 LYS A 21 21.869 12.060 11.932 1.00 20.34 H new ATOM 0 HE3 LYS A 21 22.500 10.786 10.907 1.00 20.34 H new ATOM 0 HZ1 LYS A 21 24.253 11.831 12.187 1.00 53.33 H new ATOM 0 HZ2 LYS A 21 24.496 12.116 10.531 1.00 53.33 H new ATOM 0 HZ3 LYS A 21 23.885 13.350 11.524 1.00 53.33 H new ATOM 322 N VAL A 22 16.791 11.269 10.915 1.00 42.42 N ATOM 323 CA VAL A 22 15.461 11.621 11.397 1.00 30.11 C ATOM 324 C VAL A 22 15.188 10.996 12.761 1.00 51.14 C ATOM 325 O VAL A 22 14.373 11.499 13.535 1.00 60.13 O ATOM 326 CB VAL A 22 14.368 11.169 10.410 1.00 45.43 C ATOM 327 CG1 VAL A 22 12.986 11.472 10.968 1.00 61.52 C ATOM 328 CG2 VAL A 22 14.564 11.838 9.057 1.00 21.42 C ATOM 0 H VAL A 22 16.803 10.833 9.993 1.00 42.42 H new ATOM 0 HA VAL A 22 15.434 12.707 11.485 1.00 30.11 H new ATOM 0 HB VAL A 22 14.449 10.091 10.273 1.00 45.43 H new ATOM 0 HG11 VAL A 22 12.227 11.146 10.257 1.00 61.52 H new ATOM 0 HG12 VAL A 22 12.851 10.943 11.911 1.00 61.52 H new ATOM 0 HG13 VAL A 22 12.889 12.545 11.136 1.00 61.52 H new ATOM 0 HG21 VAL A 22 13.784 11.508 8.371 1.00 21.42 H new ATOM 0 HG22 VAL A 22 14.509 12.920 9.175 1.00 21.42 H new ATOM 0 HG23 VAL A 22 15.540 11.566 8.654 1.00 21.42 H new ATOM 338 N LYS A 23 15.875 9.896 13.050 1.00 43.44 N ATOM 339 CA LYS A 23 15.710 9.202 14.321 1.00 75.11 C ATOM 340 C LYS A 23 14.261 8.767 14.519 1.00 71.15 C ATOM 341 O LYS A 23 13.664 9.016 15.566 1.00 11.14 O ATOM 342 CB LYS A 23 16.145 10.103 15.479 1.00 51.25 C ATOM 343 CG LYS A 23 17.645 10.107 15.715 1.00 3.22 C ATOM 344 CD LYS A 23 18.098 11.385 16.402 1.00 20.31 C ATOM 345 CE LYS A 23 17.820 11.342 17.897 1.00 51.41 C ATOM 346 NZ LYS A 23 18.744 10.415 18.607 1.00 74.11 N ATOM 0 H LYS A 23 16.552 9.466 12.420 1.00 43.44 H new ATOM 0 HA LYS A 23 16.340 8.313 14.305 1.00 75.11 H new ATOM 0 HB2 LYS A 23 15.814 11.122 15.280 1.00 51.25 H new ATOM 0 HB3 LYS A 23 15.643 9.778 16.390 1.00 51.25 H new ATOM 0 HG2 LYS A 23 17.920 9.247 16.326 1.00 3.22 H new ATOM 0 HG3 LYS A 23 18.164 10.001 14.763 1.00 3.22 H new ATOM 0 HD2 LYS A 23 19.165 11.532 16.233 1.00 20.31 H new ATOM 0 HD3 LYS A 23 17.585 12.239 15.960 1.00 20.31 H new ATOM 0 HE2 LYS A 23 17.920 12.344 18.314 1.00 51.41 H new ATOM 0 HE3 LYS A 23 16.790 11.028 18.066 1.00 51.41 H new ATOM 0 HZ1 LYS A 23 18.688 10.586 19.631 1.00 74.11 H new ATOM 0 HZ2 LYS A 23 18.472 9.432 18.405 1.00 74.11 H new ATOM 0 HZ3 LYS A 23 19.718 10.579 18.282 1.00 74.11 H new ATOM 360 N THR A 24 13.700 8.114 13.505 1.00 22.12 N ATOM 361 CA THR A 24 12.322 7.644 13.568 1.00 61.11 C ATOM 362 C THR A 24 12.208 6.207 13.071 1.00 51.43 C ATOM 363 O THR A 24 12.469 5.922 11.902 1.00 54.53 O ATOM 364 CB THR A 24 11.385 8.539 12.736 1.00 51.25 C ATOM 365 OG1 THR A 24 11.419 9.881 13.234 1.00 13.12 O ATOM 366 CG2 THR A 24 9.958 8.014 12.776 1.00 71.34 C ATOM 0 H THR A 24 14.179 7.899 12.631 1.00 22.12 H new ATOM 0 HA THR A 24 12.020 7.689 14.614 1.00 61.11 H new ATOM 0 HB THR A 24 11.731 8.527 11.702 1.00 51.25 H new ATOM 0 HG1 THR A 24 10.822 10.444 12.698 1.00 13.12 H new ATOM 0 HG21 THR A 24 9.315 8.663 12.181 1.00 71.34 H new ATOM 0 HG22 THR A 24 9.931 7.003 12.369 1.00 71.34 H new ATOM 0 HG23 THR A 24 9.605 7.999 13.807 1.00 71.34 H new ATOM 374 N ASP A 25 11.816 5.306 13.965 1.00 44.41 N ATOM 375 CA ASP A 25 11.666 3.898 13.616 1.00 12.41 C ATOM 376 C ASP A 25 10.553 3.709 12.590 1.00 62.12 C ATOM 377 O ASP A 25 9.464 4.263 12.731 1.00 72.23 O ATOM 378 CB ASP A 25 11.369 3.070 14.867 1.00 23.01 C ATOM 379 CG ASP A 25 12.122 1.754 14.882 1.00 4.32 C ATOM 380 OD1 ASP A 25 13.354 1.774 14.680 1.00 44.11 O ATOM 381 OD2 ASP A 25 11.480 0.705 15.095 1.00 32.35 O ATOM 0 H ASP A 25 11.596 5.525 14.937 1.00 44.41 H new ATOM 0 HA ASP A 25 12.603 3.555 13.177 1.00 12.41 H new ATOM 0 HB2 ASP A 25 11.634 3.647 15.753 1.00 23.01 H new ATOM 0 HB3 ASP A 25 10.298 2.873 14.923 1.00 23.01 H new ATOM 386 N GLY A 26 10.836 2.922 11.556 1.00 44.54 N ATOM 387 CA GLY A 26 9.850 2.675 10.520 1.00 23.10 C ATOM 388 C GLY A 26 9.939 3.674 9.384 1.00 44.41 C ATOM 389 O GLY A 26 9.390 3.449 8.305 1.00 13.33 O ATOM 0 H GLY A 26 11.730 2.451 11.417 1.00 44.54 H new ATOM 0 HA2 GLY A 26 9.987 1.668 10.126 1.00 23.10 H new ATOM 0 HA3 GLY A 26 8.852 2.714 10.956 1.00 23.10 H new ATOM 393 N TYR A 27 10.632 4.782 9.625 1.00 34.15 N ATOM 394 CA TYR A 27 10.787 5.822 8.615 1.00 21.32 C ATOM 395 C TYR A 27 11.298 5.234 7.303 1.00 53.40 C ATOM 396 O TYR A 27 10.785 5.547 6.228 1.00 1.01 O ATOM 397 CB TYR A 27 11.748 6.904 9.111 1.00 61.24 C ATOM 398 CG TYR A 27 11.721 8.165 8.278 1.00 54.53 C ATOM 399 CD1 TYR A 27 12.530 8.299 7.156 1.00 11.24 C ATOM 400 CD2 TYR A 27 10.884 9.224 8.612 1.00 61.52 C ATOM 401 CE1 TYR A 27 12.508 9.450 6.393 1.00 5.53 C ATOM 402 CE2 TYR A 27 10.855 10.378 7.854 1.00 71.05 C ATOM 403 CZ TYR A 27 11.669 10.487 6.746 1.00 63.24 C ATOM 404 OH TYR A 27 11.644 11.635 5.987 1.00 31.31 O ATOM 0 H TYR A 27 11.095 4.983 10.511 1.00 34.15 H new ATOM 0 HA TYR A 27 9.809 6.269 8.436 1.00 21.32 H new ATOM 0 HB2 TYR A 27 11.499 7.154 10.142 1.00 61.24 H new ATOM 0 HB3 TYR A 27 12.762 6.503 9.116 1.00 61.24 H new ATOM 0 HD1 TYR A 27 13.187 7.489 6.876 1.00 11.24 H new ATOM 0 HD2 TYR A 27 10.246 9.143 9.479 1.00 61.52 H new ATOM 0 HE1 TYR A 27 13.144 9.538 5.525 1.00 5.53 H new ATOM 0 HE2 TYR A 27 10.198 11.191 8.127 1.00 71.05 H new ATOM 0 HH TYR A 27 11.000 12.266 6.370 1.00 31.31 H new ATOM 414 N PHE A 28 12.311 4.380 7.399 1.00 3.34 N ATOM 415 CA PHE A 28 12.893 3.748 6.221 1.00 10.11 C ATOM 416 C PHE A 28 11.817 3.061 5.386 1.00 70.43 C ATOM 417 O PHE A 28 11.767 3.219 4.166 1.00 52.53 O ATOM 418 CB PHE A 28 13.960 2.732 6.635 1.00 14.33 C ATOM 419 CG PHE A 28 14.453 1.883 5.499 1.00 53.55 C ATOM 420 CD1 PHE A 28 13.810 0.700 5.171 1.00 44.33 C ATOM 421 CD2 PHE A 28 15.558 2.269 4.757 1.00 20.14 C ATOM 422 CE1 PHE A 28 14.263 -0.083 4.126 1.00 54.14 C ATOM 423 CE2 PHE A 28 16.015 1.490 3.711 1.00 73.02 C ATOM 424 CZ PHE A 28 15.365 0.313 3.394 1.00 23.00 C ATOM 0 H PHE A 28 12.746 4.109 8.281 1.00 3.34 H new ATOM 0 HA PHE A 28 13.358 4.525 5.615 1.00 10.11 H new ATOM 0 HB2 PHE A 28 14.805 3.263 7.074 1.00 14.33 H new ATOM 0 HB3 PHE A 28 13.552 2.085 7.411 1.00 14.33 H new ATOM 0 HD1 PHE A 28 12.946 0.387 5.738 1.00 44.33 H new ATOM 0 HD2 PHE A 28 16.068 3.190 4.999 1.00 20.14 H new ATOM 0 HE1 PHE A 28 13.755 -1.004 3.882 1.00 54.14 H new ATOM 0 HE2 PHE A 28 16.879 1.801 3.142 1.00 73.02 H new ATOM 0 HZ PHE A 28 15.718 -0.296 2.575 1.00 23.00 H new ATOM 434 N TYR A 29 10.959 2.296 6.051 1.00 34.02 N ATOM 435 CA TYR A 29 9.885 1.581 5.371 1.00 1.30 C ATOM 436 C TYR A 29 8.764 2.535 4.971 1.00 54.11 C ATOM 437 O TYR A 29 7.981 2.245 4.067 1.00 34.43 O ATOM 438 CB TYR A 29 9.332 0.474 6.270 1.00 53.13 C ATOM 439 CG TYR A 29 8.477 -0.533 5.533 1.00 25.15 C ATOM 440 CD1 TYR A 29 7.111 -0.334 5.380 1.00 51.20 C ATOM 441 CD2 TYR A 29 9.036 -1.684 4.992 1.00 23.24 C ATOM 442 CE1 TYR A 29 6.326 -1.252 4.709 1.00 41.53 C ATOM 443 CE2 TYR A 29 8.260 -2.607 4.318 1.00 14.53 C ATOM 444 CZ TYR A 29 6.905 -2.386 4.179 1.00 2.13 C ATOM 445 OH TYR A 29 6.128 -3.303 3.510 1.00 71.02 O ATOM 0 H TYR A 29 10.986 2.155 7.061 1.00 34.02 H new ATOM 0 HA TYR A 29 10.296 1.133 4.466 1.00 1.30 H new ATOM 0 HB2 TYR A 29 10.164 -0.046 6.745 1.00 53.13 H new ATOM 0 HB3 TYR A 29 8.741 0.926 7.067 1.00 53.13 H new ATOM 0 HD1 TYR A 29 6.655 0.554 5.793 1.00 51.20 H new ATOM 0 HD2 TYR A 29 10.096 -1.860 5.100 1.00 23.24 H new ATOM 0 HE1 TYR A 29 5.265 -1.082 4.600 1.00 41.53 H new ATOM 0 HE2 TYR A 29 8.711 -3.496 3.902 1.00 14.53 H new ATOM 0 HH TYR A 29 6.690 -4.043 3.199 1.00 71.02 H new ATOM 455 N GLU A 30 8.695 3.675 5.651 1.00 55.31 N ATOM 456 CA GLU A 30 7.669 4.672 5.367 1.00 42.41 C ATOM 457 C GLU A 30 7.983 5.424 4.076 1.00 25.53 C ATOM 458 O GLU A 30 7.158 5.487 3.164 1.00 23.44 O ATOM 459 CB GLU A 30 7.551 5.661 6.529 1.00 23.52 C ATOM 460 CG GLU A 30 6.548 6.774 6.282 1.00 51.32 C ATOM 461 CD GLU A 30 5.138 6.255 6.077 1.00 21.42 C ATOM 462 OE1 GLU A 30 4.829 5.161 6.594 1.00 30.42 O ATOM 463 OE2 GLU A 30 4.345 6.941 5.400 1.00 15.03 O ATOM 0 H GLU A 30 9.336 3.931 6.402 1.00 55.31 H new ATOM 0 HA GLU A 30 6.719 4.152 5.243 1.00 42.41 H new ATOM 0 HB2 GLU A 30 7.264 5.118 7.429 1.00 23.52 H new ATOM 0 HB3 GLU A 30 8.529 6.101 6.721 1.00 23.52 H new ATOM 0 HG2 GLU A 30 6.559 7.462 7.128 1.00 51.32 H new ATOM 0 HG3 GLU A 30 6.852 7.344 5.404 1.00 51.32 H new ATOM 470 N CYS A 31 9.182 5.993 4.007 1.00 63.52 N ATOM 471 CA CYS A 31 9.607 6.741 2.830 1.00 62.41 C ATOM 472 C CYS A 31 9.678 5.833 1.605 1.00 53.41 C ATOM 473 O CYS A 31 9.512 6.287 0.472 1.00 10.11 O ATOM 474 CB CYS A 31 10.971 7.389 3.077 1.00 54.31 C ATOM 475 SG CYS A 31 12.268 6.219 3.592 1.00 44.12 S ATOM 0 H CYS A 31 9.877 5.950 4.753 1.00 63.52 H new ATOM 0 HA CYS A 31 8.870 7.521 2.640 1.00 62.41 H new ATOM 0 HB2 CYS A 31 11.292 7.893 2.165 1.00 54.31 H new ATOM 0 HB3 CYS A 31 10.863 8.156 3.844 1.00 54.31 H new ATOM 480 N CYS A 32 9.924 4.549 1.840 1.00 5.12 N ATOM 481 CA CYS A 32 10.017 3.577 0.758 1.00 64.03 C ATOM 482 C CYS A 32 8.696 3.478 0.000 1.00 3.43 C ATOM 483 O CYS A 32 8.658 3.043 -1.151 1.00 61.11 O ATOM 484 CB CYS A 32 10.405 2.204 1.309 1.00 23.34 C ATOM 485 SG CYS A 32 12.202 1.912 1.381 1.00 70.41 S ATOM 0 H CYS A 32 10.063 4.157 2.771 1.00 5.12 H new ATOM 0 HA CYS A 32 10.789 3.915 0.066 1.00 64.03 H new ATOM 0 HB2 CYS A 32 9.990 2.096 2.311 1.00 23.34 H new ATOM 0 HB3 CYS A 32 9.947 1.433 0.689 1.00 23.34 H new ATOM 490 N THR A 33 7.613 3.886 0.655 1.00 43.32 N ATOM 491 CA THR A 33 6.290 3.844 0.045 1.00 64.51 C ATOM 492 C THR A 33 5.537 5.149 0.274 1.00 33.42 C ATOM 493 O THR A 33 4.310 5.194 0.177 1.00 65.31 O ATOM 494 CB THR A 33 5.453 2.676 0.600 1.00 21.04 C ATOM 495 OG1 THR A 33 5.090 2.937 1.961 1.00 53.54 O ATOM 496 CG2 THR A 33 6.227 1.369 0.519 1.00 33.32 C ATOM 0 H THR A 33 7.627 4.249 1.608 1.00 43.32 H new ATOM 0 HA THR A 33 6.439 3.698 -1.025 1.00 64.51 H new ATOM 0 HB THR A 33 4.551 2.584 -0.006 1.00 21.04 H new ATOM 0 HG1 THR A 33 4.557 2.191 2.306 1.00 53.54 H new ATOM 0 HG21 THR A 33 5.616 0.559 0.917 1.00 33.32 H new ATOM 0 HG22 THR A 33 6.477 1.158 -0.521 1.00 33.32 H new ATOM 0 HG23 THR A 33 7.144 1.452 1.103 1.00 33.32 H new ATOM 504 N SER A 34 6.278 6.209 0.579 1.00 40.03 N ATOM 505 CA SER A 34 5.679 7.515 0.825 1.00 52.40 C ATOM 506 C SER A 34 6.423 8.607 0.062 1.00 3.15 C ATOM 507 O SER A 34 7.501 9.040 0.470 1.00 24.44 O ATOM 508 CB SER A 34 5.685 7.829 2.322 1.00 32.45 C ATOM 509 OG SER A 34 5.044 9.064 2.588 1.00 50.44 O ATOM 0 H SER A 34 7.294 6.189 0.662 1.00 40.03 H new ATOM 0 HA SER A 34 4.648 7.486 0.471 1.00 52.40 H new ATOM 0 HB2 SER A 34 5.181 7.030 2.866 1.00 32.45 H new ATOM 0 HB3 SER A 34 6.712 7.864 2.685 1.00 32.45 H new ATOM 0 HG SER A 34 5.449 9.480 3.378 1.00 50.44 H new ATOM 515 N ASP A 35 5.840 9.048 -1.047 1.00 22.23 N ATOM 516 CA ASP A 35 6.447 10.090 -1.867 1.00 75.12 C ATOM 517 C ASP A 35 6.491 11.417 -1.115 1.00 73.54 C ATOM 518 O ASP A 35 7.361 12.252 -1.360 1.00 63.45 O ATOM 519 CB ASP A 35 5.670 10.256 -3.174 1.00 62.25 C ATOM 520 CG ASP A 35 6.514 10.867 -4.276 1.00 24.34 C ATOM 521 OD1 ASP A 35 7.002 12.001 -4.089 1.00 21.22 O ATOM 522 OD2 ASP A 35 6.687 10.211 -5.325 1.00 34.13 O ATOM 0 H ASP A 35 4.948 8.700 -1.399 1.00 22.23 H new ATOM 0 HA ASP A 35 7.469 9.789 -2.096 1.00 75.12 H new ATOM 0 HB2 ASP A 35 5.301 9.284 -3.500 1.00 62.25 H new ATOM 0 HB3 ASP A 35 4.798 10.885 -2.997 1.00 62.25 H new ATOM 527 N SER A 36 5.545 11.604 -0.200 1.00 24.11 N ATOM 528 CA SER A 36 5.473 12.831 0.584 1.00 3.23 C ATOM 529 C SER A 36 6.598 12.885 1.614 1.00 70.21 C ATOM 530 O SER A 36 7.307 13.886 1.726 1.00 35.23 O ATOM 531 CB SER A 36 4.118 12.934 1.287 1.00 62.31 C ATOM 532 OG SER A 36 3.653 11.656 1.686 1.00 12.13 O ATOM 0 H SER A 36 4.818 10.922 0.016 1.00 24.11 H new ATOM 0 HA SER A 36 5.586 13.675 -0.097 1.00 3.23 H new ATOM 0 HB2 SER A 36 4.206 13.581 2.159 1.00 62.31 H new ATOM 0 HB3 SER A 36 3.392 13.396 0.618 1.00 62.31 H new ATOM 0 HG SER A 36 2.786 11.748 2.134 1.00 12.13 H new ATOM 538 N THR A 37 6.757 11.799 2.365 1.00 15.30 N ATOM 539 CA THR A 37 7.793 11.721 3.386 1.00 1.44 C ATOM 540 C THR A 37 9.170 12.002 2.795 1.00 12.22 C ATOM 541 O THR A 37 10.069 12.477 3.489 1.00 43.22 O ATOM 542 CB THR A 37 7.811 10.339 4.065 1.00 74.52 C ATOM 543 OG1 THR A 37 6.549 10.085 4.693 1.00 70.12 O ATOM 544 CG2 THR A 37 8.923 10.257 5.099 1.00 1.21 C ATOM 0 H THR A 37 6.181 10.961 2.284 1.00 15.30 H new ATOM 0 HA THR A 37 7.558 12.481 4.132 1.00 1.44 H new ATOM 0 HB THR A 37 7.994 9.586 3.299 1.00 74.52 H new ATOM 0 HG1 THR A 37 6.682 9.507 5.473 1.00 70.12 H new ATOM 0 HG21 THR A 37 8.915 9.271 5.565 1.00 1.21 H new ATOM 0 HG22 THR A 37 9.885 10.421 4.613 1.00 1.21 H new ATOM 0 HG23 THR A 37 8.767 11.020 5.862 1.00 1.21 H new ATOM 552 N PHE A 38 9.328 11.706 1.509 1.00 11.43 N ATOM 553 CA PHE A 38 10.596 11.927 0.824 1.00 3.14 C ATOM 554 C PHE A 38 10.884 13.419 0.680 1.00 21.40 C ATOM 555 O PHE A 38 12.039 13.844 0.694 1.00 3.30 O ATOM 556 CB PHE A 38 10.578 11.264 -0.554 1.00 72.04 C ATOM 557 CG PHE A 38 11.936 10.837 -1.033 1.00 2.34 C ATOM 558 CD1 PHE A 38 12.447 9.595 -0.691 1.00 51.43 C ATOM 559 CD2 PHE A 38 12.703 11.679 -1.823 1.00 74.51 C ATOM 560 CE1 PHE A 38 13.696 9.199 -1.130 1.00 45.50 C ATOM 561 CE2 PHE A 38 13.953 11.288 -2.265 1.00 75.11 C ATOM 562 CZ PHE A 38 14.451 10.047 -1.917 1.00 54.51 C ATOM 0 H PHE A 38 8.594 11.313 0.920 1.00 11.43 H new ATOM 0 HA PHE A 38 11.387 11.479 1.425 1.00 3.14 H new ATOM 0 HB2 PHE A 38 9.923 10.393 -0.521 1.00 72.04 H new ATOM 0 HB3 PHE A 38 10.149 11.958 -1.276 1.00 72.04 H new ATOM 0 HD1 PHE A 38 11.862 8.929 -0.074 1.00 51.43 H new ATOM 0 HD2 PHE A 38 12.320 12.651 -2.096 1.00 74.51 H new ATOM 0 HE1 PHE A 38 14.082 8.227 -0.858 1.00 45.50 H new ATOM 0 HE2 PHE A 38 14.540 11.952 -2.882 1.00 75.11 H new ATOM 0 HZ PHE A 38 15.428 9.741 -2.259 1.00 54.51 H new ATOM 572 N LYS A 39 9.825 14.209 0.541 1.00 71.44 N ATOM 573 CA LYS A 39 9.961 15.653 0.394 1.00 31.11 C ATOM 574 C LYS A 39 10.832 16.233 1.504 1.00 63.43 C ATOM 575 O LYS A 39 11.805 16.939 1.238 1.00 11.44 O ATOM 576 CB LYS A 39 8.584 16.320 0.412 1.00 73.05 C ATOM 577 CG LYS A 39 7.719 15.962 -0.785 1.00 22.21 C ATOM 578 CD LYS A 39 6.243 16.169 -0.489 1.00 4.34 C ATOM 579 CE LYS A 39 5.817 17.604 -0.758 1.00 41.15 C ATOM 580 NZ LYS A 39 6.013 18.474 0.434 1.00 55.50 N ATOM 0 H LYS A 39 8.862 13.873 0.527 1.00 71.44 H new ATOM 0 HA LYS A 39 10.442 15.852 -0.564 1.00 31.11 H new ATOM 0 HB2 LYS A 39 8.063 16.033 1.325 1.00 73.05 H new ATOM 0 HB3 LYS A 39 8.714 17.402 0.445 1.00 73.05 H new ATOM 0 HG2 LYS A 39 8.009 16.573 -1.640 1.00 22.21 H new ATOM 0 HG3 LYS A 39 7.893 14.922 -1.063 1.00 22.21 H new ATOM 0 HD2 LYS A 39 5.649 15.491 -1.102 1.00 4.34 H new ATOM 0 HD3 LYS A 39 6.041 15.917 0.552 1.00 4.34 H new ATOM 0 HE2 LYS A 39 6.390 18.002 -1.596 1.00 41.15 H new ATOM 0 HE3 LYS A 39 4.768 17.622 -1.052 1.00 41.15 H new ATOM 0 HZ1 LYS A 39 5.263 19.194 0.466 1.00 55.50 H new ATOM 0 HZ2 LYS A 39 5.974 17.895 1.297 1.00 55.50 H new ATOM 0 HZ3 LYS A 39 6.940 18.942 0.373 1.00 55.50 H new ATOM 594 N LYS A 40 10.479 15.928 2.748 1.00 55.23 N ATOM 595 CA LYS A 40 11.229 16.416 3.898 1.00 3.24 C ATOM 596 C LYS A 40 12.627 15.807 3.934 1.00 2.01 C ATOM 597 O LYS A 40 13.619 16.514 4.117 1.00 30.55 O ATOM 598 CB LYS A 40 10.485 16.089 5.195 1.00 23.50 C ATOM 599 CG LYS A 40 9.264 16.960 5.432 1.00 32.42 C ATOM 600 CD LYS A 40 8.096 16.532 4.559 1.00 20.01 C ATOM 601 CE LYS A 40 6.785 17.126 5.052 1.00 62.43 C ATOM 602 NZ LYS A 40 6.092 16.221 6.011 1.00 43.15 N ATOM 0 H LYS A 40 9.677 15.344 2.985 1.00 55.23 H new ATOM 0 HA LYS A 40 11.325 17.498 3.805 1.00 3.24 H new ATOM 0 HB2 LYS A 40 10.177 15.044 5.173 1.00 23.50 H new ATOM 0 HB3 LYS A 40 11.170 16.202 6.035 1.00 23.50 H new ATOM 0 HG2 LYS A 40 8.975 16.905 6.481 1.00 32.42 H new ATOM 0 HG3 LYS A 40 9.512 18.001 5.224 1.00 32.42 H new ATOM 0 HD2 LYS A 40 8.275 16.846 3.531 1.00 20.01 H new ATOM 0 HD3 LYS A 40 8.024 15.444 4.553 1.00 20.01 H new ATOM 0 HE2 LYS A 40 6.979 18.085 5.533 1.00 62.43 H new ATOM 0 HE3 LYS A 40 6.132 17.322 4.201 1.00 62.43 H new ATOM 0 HZ1 LYS A 40 5.203 16.661 6.324 1.00 43.15 H new ATOM 0 HZ2 LYS A 40 5.884 15.315 5.545 1.00 43.15 H new ATOM 0 HZ3 LYS A 40 6.704 16.054 6.835 1.00 43.15 H new ATOM 616 N CYS A 41 12.699 14.492 3.756 1.00 4.14 N ATOM 617 CA CYS A 41 13.976 13.787 3.767 1.00 15.42 C ATOM 618 C CYS A 41 14.935 14.384 2.742 1.00 42.33 C ATOM 619 O CYS A 41 16.151 14.360 2.929 1.00 43.44 O ATOM 620 CB CYS A 41 13.763 12.300 3.478 1.00 41.12 C ATOM 621 SG CYS A 41 15.305 11.365 3.221 1.00 42.04 S ATOM 0 H CYS A 41 11.888 13.893 3.602 1.00 4.14 H new ATOM 0 HA CYS A 41 14.416 13.898 4.758 1.00 15.42 H new ATOM 0 HB2 CYS A 41 13.214 11.854 4.308 1.00 41.12 H new ATOM 0 HB3 CYS A 41 13.137 12.199 2.591 1.00 41.12 H new ATOM 626 N GLN A 42 14.379 14.919 1.660 1.00 75.34 N ATOM 627 CA GLN A 42 15.185 15.521 0.605 1.00 50.23 C ATOM 628 C GLN A 42 15.859 16.798 1.097 1.00 53.04 C ATOM 629 O GLN A 42 16.981 17.112 0.699 1.00 11.14 O ATOM 630 CB GLN A 42 14.318 15.826 -0.618 1.00 11.51 C ATOM 631 CG GLN A 42 14.066 14.616 -1.503 1.00 1.33 C ATOM 632 CD GLN A 42 15.160 14.407 -2.531 1.00 4.22 C ATOM 633 OE1 GLN A 42 16.150 13.722 -2.271 1.00 33.22 O ATOM 634 NE2 GLN A 42 14.988 14.998 -3.707 1.00 44.44 N ATOM 0 H GLN A 42 13.374 14.948 1.491 1.00 75.34 H new ATOM 0 HA GLN A 42 15.960 14.808 0.323 1.00 50.23 H new ATOM 0 HB2 GLN A 42 13.361 16.227 -0.284 1.00 11.51 H new ATOM 0 HB3 GLN A 42 14.800 16.604 -1.210 1.00 11.51 H new ATOM 0 HG2 GLN A 42 13.984 13.726 -0.880 1.00 1.33 H new ATOM 0 HG3 GLN A 42 13.111 14.737 -2.014 1.00 1.33 H new ATOM 0 HE21 GLN A 42 14.152 15.557 -3.880 1.00 44.44 H new ATOM 0 HE22 GLN A 42 15.692 14.893 -4.438 1.00 44.44 H new ATOM 643 N ASP A 43 15.167 17.530 1.962 1.00 13.25 N ATOM 644 CA ASP A 43 15.698 18.773 2.509 1.00 4.14 C ATOM 645 C ASP A 43 16.860 18.496 3.459 1.00 14.02 C ATOM 646 O ASP A 43 17.790 19.296 3.569 1.00 21.41 O ATOM 647 CB ASP A 43 14.599 19.545 3.240 1.00 13.31 C ATOM 648 CG ASP A 43 14.918 21.022 3.372 1.00 75.44 C ATOM 649 OD1 ASP A 43 14.866 21.733 2.347 1.00 71.23 O ATOM 650 OD2 ASP A 43 15.219 21.466 4.499 1.00 25.43 O ATOM 0 H ASP A 43 14.237 17.284 2.300 1.00 13.25 H new ATOM 0 HA ASP A 43 16.066 19.378 1.680 1.00 4.14 H new ATOM 0 HB2 ASP A 43 13.657 19.426 2.704 1.00 13.31 H new ATOM 0 HB3 ASP A 43 14.457 19.117 4.232 1.00 13.31 H new ATOM 655 N LEU A 44 16.798 17.360 4.144 1.00 24.52 N ATOM 656 CA LEU A 44 17.845 16.977 5.086 1.00 35.32 C ATOM 657 C LEU A 44 19.132 16.614 4.353 1.00 73.04 C ATOM 658 O LEU A 44 20.206 17.124 4.673 1.00 63.12 O ATOM 659 CB LEU A 44 17.381 15.796 5.941 1.00 22.01 C ATOM 660 CG LEU A 44 15.937 15.854 6.440 1.00 10.52 C ATOM 661 CD1 LEU A 44 15.603 14.615 7.256 1.00 64.02 C ATOM 662 CD2 LEU A 44 15.708 17.114 7.263 1.00 54.13 C ATOM 0 H LEU A 44 16.035 16.688 4.065 1.00 24.52 H new ATOM 0 HA LEU A 44 18.047 17.830 5.734 1.00 35.32 H new ATOM 0 HB2 LEU A 44 17.507 14.882 5.361 1.00 22.01 H new ATOM 0 HB3 LEU A 44 18.040 15.718 6.806 1.00 22.01 H new ATOM 0 HG LEU A 44 15.275 15.883 5.575 1.00 10.52 H new ATOM 0 HD11 LEU A 44 14.571 14.675 7.602 1.00 64.02 H new ATOM 0 HD12 LEU A 44 15.727 13.727 6.636 1.00 64.02 H new ATOM 0 HD13 LEU A 44 16.271 14.554 8.115 1.00 64.02 H new ATOM 0 HD21 LEU A 44 14.675 17.139 7.610 1.00 54.13 H new ATOM 0 HD22 LEU A 44 16.380 17.115 8.122 1.00 54.13 H new ATOM 0 HD23 LEU A 44 15.905 17.992 6.647 1.00 54.13 H new ATOM 674 N LEU A 45 19.016 15.732 3.366 1.00 33.01 N ATOM 675 CA LEU A 45 20.170 15.302 2.584 1.00 10.23 C ATOM 676 C LEU A 45 20.694 16.441 1.715 1.00 13.14 C ATOM 677 O LEU A 45 21.880 16.493 1.390 1.00 24.22 O ATOM 678 CB LEU A 45 19.799 14.105 1.707 1.00 5.01 C ATOM 679 CG LEU A 45 19.320 12.855 2.445 1.00 21.34 C ATOM 680 CD1 LEU A 45 18.905 11.777 1.456 1.00 22.21 C ATOM 681 CD2 LEU A 45 20.406 12.337 3.377 1.00 32.44 C ATOM 0 H LEU A 45 18.134 15.301 3.088 1.00 33.01 H new ATOM 0 HA LEU A 45 20.958 15.007 3.277 1.00 10.23 H new ATOM 0 HB2 LEU A 45 19.017 14.416 1.015 1.00 5.01 H new ATOM 0 HB3 LEU A 45 20.668 13.837 1.106 1.00 5.01 H new ATOM 0 HG LEU A 45 18.450 13.122 3.046 1.00 21.34 H new ATOM 0 HD11 LEU A 45 18.567 10.895 2.000 1.00 22.21 H new ATOM 0 HD12 LEU A 45 18.094 12.150 0.830 1.00 22.21 H new ATOM 0 HD13 LEU A 45 19.756 11.512 0.828 1.00 22.21 H new ATOM 0 HD21 LEU A 45 20.048 11.447 3.894 1.00 32.44 H new ATOM 0 HD22 LEU A 45 21.294 12.087 2.797 1.00 32.44 H new ATOM 0 HD23 LEU A 45 20.655 13.106 4.108 1.00 32.44 H new ATOM 693 N HIS A 46 19.802 17.354 1.344 1.00 75.20 N ATOM 694 CA HIS A 46 20.174 18.494 0.515 1.00 44.42 C ATOM 695 C HIS A 46 20.726 19.631 1.370 1.00 23.34 C ATOM 696 O HIS A 46 20.282 19.842 2.500 1.00 44.15 O ATOM 697 CB HIS A 46 18.969 18.984 -0.288 1.00 12.10 C ATOM 698 CG HIS A 46 19.295 20.089 -1.245 1.00 1.33 C ATOM 699 ND1 HIS A 46 18.417 21.109 -1.545 1.00 35.22 N ATOM 700 CD2 HIS A 46 20.413 20.332 -1.969 1.00 14.22 C ATOM 701 CE1 HIS A 46 18.979 21.930 -2.414 1.00 33.04 C ATOM 702 NE2 HIS A 46 20.191 21.481 -2.687 1.00 14.51 N ATOM 0 H HIS A 46 18.816 17.326 1.605 1.00 75.20 H new ATOM 0 HA HIS A 46 20.953 18.170 -0.175 1.00 44.42 H new ATOM 0 HB2 HIS A 46 18.548 18.146 -0.844 1.00 12.10 H new ATOM 0 HB3 HIS A 46 18.199 19.328 0.402 1.00 12.10 H new ATOM 0 HD2 HIS A 46 21.312 19.734 -1.980 1.00 14.22 H new ATOM 0 HE1 HIS A 46 18.525 22.817 -2.830 1.00 33.04 H new ATOM 0 HE2 HIS A 46 20.854 21.917 -3.327 1.00 14.51 H new TER 710 HIS A 46