USER MOD reduce.3.24.130724 H: found=0, std=0, add=345, rem=0, adj=10 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 -141:sc= 1.2 USER MOD Set 1.2: A 36 SER OG : rot 180:sc= 0 USER MOD Set 1.3: A 37 THR OG1 : rot -131:sc= 1.09 USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= 0 K(o=0,f=-0.96) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.0247 X(o=-0.025,f=-0.48) USER MOD Single : A 21 LYS NZ :NH3+ -153:sc= -0.101 (180deg=-0.626) USER MOD Single : A 23 LYS NZ :NH3+ -167:sc=-0.00083 (180deg=-0.132) USER MOD Single : A 24 THR OG1 : rot 180:sc= -0.501 USER MOD Single : A 27 TYR OH : rot 100:sc= -0.704 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 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 GLN : amide:sc=-0.00697 K(o=-0.007,f=-2.1!) USER MOD Single : A 46 HIS : no HD1:sc= 0 X(o=0,f=-0.079) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 0.099 -0.354 -1.843 1.00 53.40 N ATOM 2 CA ALA A 1 1.396 0.210 -1.492 1.00 43.23 C ATOM 3 C ALA A 1 2.514 -0.802 -1.718 1.00 70.32 C ATOM 4 O ALA A 1 2.603 -1.810 -1.016 1.00 3.51 O ATOM 5 CB ALA A 1 1.393 0.682 -0.046 1.00 22.23 C ATOM 0 H1 ALA A 1 -0.644 0.355 -1.680 1.00 53.40 H new ATOM 0 H2 ALA A 1 0.100 -0.630 -2.846 1.00 53.40 H new ATOM 0 H3 ALA A 1 -0.086 -1.191 -1.254 1.00 53.40 H new ATOM 0 HA ALA A 1 1.580 1.066 -2.141 1.00 43.23 H new ATOM 0 HB1 ALA A 1 2.368 1.101 0.202 1.00 22.23 H new ATOM 0 HB2 ALA A 1 0.626 1.445 0.086 1.00 22.23 H new ATOM 0 HB3 ALA A 1 1.183 -0.161 0.612 1.00 22.23 H new ATOM 11 N ASP A 2 3.364 -0.529 -2.702 1.00 55.21 N ATOM 12 CA ASP A 2 4.476 -1.416 -3.020 1.00 62.14 C ATOM 13 C ASP A 2 5.809 -0.770 -2.655 1.00 14.51 C ATOM 14 O ASP A 2 5.939 0.454 -2.664 1.00 21.30 O ATOM 15 CB ASP A 2 4.460 -1.776 -4.507 1.00 4.21 C ATOM 16 CG ASP A 2 3.085 -2.198 -4.986 1.00 3.21 C ATOM 17 OD1 ASP A 2 2.730 -3.381 -4.802 1.00 13.12 O ATOM 18 OD2 ASP A 2 2.364 -1.345 -5.544 1.00 44.21 O ATOM 0 H ASP A 2 3.304 0.300 -3.293 1.00 55.21 H new ATOM 0 HA ASP A 2 4.361 -2.327 -2.432 1.00 62.14 H new ATOM 0 HB2 ASP A 2 4.797 -0.918 -5.089 1.00 4.21 H new ATOM 0 HB3 ASP A 2 5.169 -2.584 -4.690 1.00 4.21 H new ATOM 23 N ASN A 3 6.795 -1.600 -2.333 1.00 31.15 N ATOM 24 CA ASN A 3 8.117 -1.109 -1.962 1.00 63.01 C ATOM 25 C ASN A 3 8.899 -0.667 -3.196 1.00 15.44 C ATOM 26 O ASN A 3 9.221 -1.478 -4.064 1.00 41.51 O ATOM 27 CB ASN A 3 8.895 -2.193 -1.213 1.00 64.04 C ATOM 28 CG ASN A 3 8.688 -2.121 0.287 1.00 24.32 C ATOM 29 OD1 ASN A 3 9.000 -1.113 0.920 1.00 11.35 O ATOM 30 ND2 ASN A 3 8.160 -3.195 0.863 1.00 2.13 N ATOM 0 H ASN A 3 6.704 -2.616 -2.321 1.00 31.15 H new ATOM 0 HA ASN A 3 7.987 -0.247 -1.308 1.00 63.01 H new ATOM 0 HB2 ASN A 3 8.584 -3.174 -1.573 1.00 64.04 H new ATOM 0 HB3 ASN A 3 9.957 -2.093 -1.436 1.00 64.04 H new ATOM 0 HD21 ASN A 3 7.998 -3.206 1.870 1.00 2.13 H new ATOM 0 HD22 ASN A 3 7.916 -4.009 0.298 1.00 2.13 H new ATOM 37 N LYS A 4 9.200 0.625 -3.266 1.00 5.41 N ATOM 38 CA LYS A 4 9.946 1.177 -4.391 1.00 54.41 C ATOM 39 C LYS A 4 11.445 0.965 -4.207 1.00 51.34 C ATOM 40 O LYS A 4 12.146 0.573 -5.141 1.00 12.41 O ATOM 41 CB LYS A 4 9.646 2.670 -4.545 1.00 0.34 C ATOM 42 CG LYS A 4 8.163 2.987 -4.633 1.00 42.21 C ATOM 43 CD LYS A 4 7.534 2.372 -5.872 1.00 45.01 C ATOM 44 CE LYS A 4 7.934 3.125 -7.132 1.00 62.50 C ATOM 45 NZ LYS A 4 7.213 2.618 -8.333 1.00 1.43 N ATOM 0 H LYS A 4 8.939 1.310 -2.557 1.00 5.41 H new ATOM 0 HA LYS A 4 9.632 0.654 -5.294 1.00 54.41 H new ATOM 0 HB2 LYS A 4 10.074 3.207 -3.699 1.00 0.34 H new ATOM 0 HB3 LYS A 4 10.142 3.041 -5.442 1.00 0.34 H new ATOM 0 HG2 LYS A 4 7.657 2.613 -3.743 1.00 42.21 H new ATOM 0 HG3 LYS A 4 8.021 4.068 -4.650 1.00 42.21 H new ATOM 0 HD2 LYS A 4 7.840 1.329 -5.957 1.00 45.01 H new ATOM 0 HD3 LYS A 4 6.449 2.379 -5.772 1.00 45.01 H new ATOM 0 HE2 LYS A 4 7.723 4.187 -7.003 1.00 62.50 H new ATOM 0 HE3 LYS A 4 9.009 3.030 -7.286 1.00 62.50 H new ATOM 0 HZ1 LYS A 4 7.513 3.156 -9.171 1.00 1.43 H new ATOM 0 HZ2 LYS A 4 7.434 1.611 -8.471 1.00 1.43 H new ATOM 0 HZ3 LYS A 4 6.188 2.732 -8.197 1.00 1.43 H new ATOM 59 N CYS A 5 11.931 1.225 -2.998 1.00 52.12 N ATOM 60 CA CYS A 5 13.347 1.062 -2.691 1.00 74.22 C ATOM 61 C CYS A 5 13.802 -0.367 -2.971 1.00 25.42 C ATOM 62 O CYS A 5 14.977 -0.612 -3.244 1.00 50.04 O ATOM 63 CB CYS A 5 13.617 1.418 -1.228 1.00 70.00 C ATOM 64 SG CYS A 5 12.606 0.483 -0.036 1.00 34.31 S ATOM 0 H CYS A 5 11.365 1.550 -2.214 1.00 52.12 H new ATOM 0 HA CYS A 5 13.913 1.737 -3.332 1.00 74.22 H new ATOM 0 HB2 CYS A 5 14.671 1.242 -1.011 1.00 70.00 H new ATOM 0 HB3 CYS A 5 13.436 2.483 -1.085 1.00 70.00 H new ATOM 69 N GLU A 6 12.864 -1.307 -2.900 1.00 3.40 N ATOM 70 CA GLU A 6 13.170 -2.711 -3.145 1.00 23.10 C ATOM 71 C GLU A 6 13.801 -2.898 -4.522 1.00 33.40 C ATOM 72 O GLU A 6 14.560 -3.840 -4.746 1.00 2.14 O ATOM 73 CB GLU A 6 11.902 -3.559 -3.033 1.00 32.50 C ATOM 74 CG GLU A 6 11.640 -4.081 -1.630 1.00 64.11 C ATOM 75 CD GLU A 6 12.773 -4.944 -1.108 1.00 10.31 C ATOM 76 OE1 GLU A 6 13.245 -5.821 -1.861 1.00 20.43 O ATOM 77 OE2 GLU A 6 13.187 -4.742 0.053 1.00 50.54 O ATOM 0 H GLU A 6 11.887 -1.121 -2.675 1.00 3.40 H new ATOM 0 HA GLU A 6 13.885 -3.038 -2.390 1.00 23.10 H new ATOM 0 HB2 GLU A 6 11.048 -2.964 -3.355 1.00 32.50 H new ATOM 0 HB3 GLU A 6 11.979 -4.404 -3.717 1.00 32.50 H new ATOM 0 HG2 GLU A 6 11.489 -3.238 -0.955 1.00 64.11 H new ATOM 0 HG3 GLU A 6 10.717 -4.660 -1.628 1.00 64.11 H new ATOM 84 N ASN A 7 13.479 -1.994 -5.442 1.00 33.44 N ATOM 85 CA ASN A 7 14.012 -2.060 -6.797 1.00 50.04 C ATOM 86 C ASN A 7 15.007 -0.930 -7.046 1.00 32.32 C ATOM 87 O ASN A 7 15.943 -1.075 -7.832 1.00 74.23 O ATOM 88 CB ASN A 7 12.875 -1.987 -7.819 1.00 22.40 C ATOM 89 CG ASN A 7 13.382 -1.795 -9.235 1.00 61.23 C ATOM 90 OD1 ASN A 7 13.286 -0.704 -9.798 1.00 61.51 O ATOM 91 ND2 ASN A 7 13.925 -2.857 -9.818 1.00 62.54 N ATOM 0 H ASN A 7 12.852 -1.208 -5.273 1.00 33.44 H new ATOM 0 HA ASN A 7 14.533 -3.011 -6.910 1.00 50.04 H new ATOM 0 HB2 ASN A 7 12.285 -2.902 -7.768 1.00 22.40 H new ATOM 0 HB3 ASN A 7 12.209 -1.164 -7.560 1.00 22.40 H new ATOM 0 HD21 ASN A 7 14.283 -2.788 -10.770 1.00 62.54 H new ATOM 0 HD22 ASN A 7 13.984 -3.742 -9.313 1.00 62.54 H new ATOM 98 N SER A 8 14.798 0.195 -6.369 1.00 73.52 N ATOM 99 CA SER A 8 15.674 1.351 -6.518 1.00 70.55 C ATOM 100 C SER A 8 16.748 1.362 -5.435 1.00 32.22 C ATOM 101 O SER A 8 16.446 1.476 -4.246 1.00 51.21 O ATOM 102 CB SER A 8 14.860 2.645 -6.460 1.00 23.25 C ATOM 103 OG SER A 8 14.109 2.829 -7.647 1.00 12.23 O ATOM 0 H SER A 8 14.030 0.330 -5.712 1.00 73.52 H new ATOM 0 HA SER A 8 16.164 1.282 -7.489 1.00 70.55 H new ATOM 0 HB2 SER A 8 14.189 2.618 -5.602 1.00 23.25 H new ATOM 0 HB3 SER A 8 15.529 3.493 -6.314 1.00 23.25 H new ATOM 0 HG SER A 8 13.596 3.662 -7.584 1.00 12.23 H new ATOM 109 N LEU A 9 18.003 1.242 -5.853 1.00 52.14 N ATOM 110 CA LEU A 9 19.124 1.238 -4.920 1.00 12.42 C ATOM 111 C LEU A 9 19.307 2.612 -4.283 1.00 13.30 C ATOM 112 O LEU A 9 19.661 2.721 -3.109 1.00 45.01 O ATOM 113 CB LEU A 9 20.409 0.821 -5.637 1.00 32.23 C ATOM 114 CG LEU A 9 21.047 1.877 -6.540 1.00 22.13 C ATOM 115 CD1 LEU A 9 22.047 2.715 -5.757 1.00 74.42 C ATOM 116 CD2 LEU A 9 21.720 1.220 -7.736 1.00 22.42 C ATOM 0 H LEU A 9 18.270 1.146 -6.833 1.00 52.14 H new ATOM 0 HA LEU A 9 18.905 0.518 -4.131 1.00 12.42 H new ATOM 0 HB2 LEU A 9 21.141 0.524 -4.885 1.00 32.23 H new ATOM 0 HB3 LEU A 9 20.195 -0.062 -6.239 1.00 32.23 H new ATOM 0 HG LEU A 9 20.261 2.536 -6.908 1.00 22.13 H new ATOM 0 HD11 LEU A 9 22.491 3.461 -6.416 1.00 74.42 H new ATOM 0 HD12 LEU A 9 21.537 3.215 -4.934 1.00 74.42 H new ATOM 0 HD13 LEU A 9 22.830 2.070 -5.360 1.00 74.42 H new ATOM 0 HD21 LEU A 9 22.169 1.987 -8.368 1.00 22.42 H new ATOM 0 HD22 LEU A 9 22.495 0.537 -7.388 1.00 22.42 H new ATOM 0 HD23 LEU A 9 20.979 0.664 -8.311 1.00 22.42 H new ATOM 128 N ARG A 10 19.060 3.659 -5.065 1.00 21.55 N ATOM 129 CA ARG A 10 19.197 5.026 -4.577 1.00 34.44 C ATOM 130 C ARG A 10 18.135 5.337 -3.526 1.00 34.50 C ATOM 131 O ARG A 10 18.429 5.931 -2.489 1.00 31.44 O ATOM 132 CB ARG A 10 19.087 6.017 -5.737 1.00 24.04 C ATOM 133 CG ARG A 10 20.425 6.363 -6.370 1.00 70.23 C ATOM 134 CD ARG A 10 20.330 7.619 -7.222 1.00 73.10 C ATOM 135 NE ARG A 10 21.553 7.858 -7.984 1.00 34.40 N ATOM 136 CZ ARG A 10 21.881 7.180 -9.078 1.00 72.32 C ATOM 137 NH1 ARG A 10 21.081 6.227 -9.537 1.00 30.35 N ATOM 138 NH2 ARG A 10 23.011 7.455 -9.717 1.00 11.12 N ATOM 0 H ARG A 10 18.764 3.586 -6.038 1.00 21.55 H new ATOM 0 HA ARG A 10 20.180 5.124 -4.116 1.00 34.44 H new ATOM 0 HB2 ARG A 10 18.431 5.599 -6.500 1.00 24.04 H new ATOM 0 HB3 ARG A 10 18.616 6.932 -5.379 1.00 24.04 H new ATOM 0 HG2 ARG A 10 21.172 6.507 -5.589 1.00 70.23 H new ATOM 0 HG3 ARG A 10 20.764 5.530 -6.985 1.00 70.23 H new ATOM 0 HD2 ARG A 10 19.488 7.529 -7.908 1.00 73.10 H new ATOM 0 HD3 ARG A 10 20.129 8.477 -6.581 1.00 73.10 H new ATOM 0 HE ARG A 10 22.190 8.585 -7.658 1.00 34.40 H new ATOM 0 HH11 ARG A 10 20.211 6.013 -9.050 1.00 30.35 H new ATOM 0 HH12 ARG A 10 21.336 5.708 -10.377 1.00 30.35 H new ATOM 0 HH21 ARG A 10 23.629 8.188 -9.368 1.00 11.12 H new ATOM 0 HH22 ARG A 10 23.262 6.934 -10.557 1.00 11.12 H new ATOM 152 N ARG A 11 16.900 4.931 -3.803 1.00 15.43 N ATOM 153 CA ARG A 11 15.794 5.168 -2.883 1.00 13.24 C ATOM 154 C ARG A 11 16.034 4.463 -1.551 1.00 72.10 C ATOM 155 O ARG A 11 15.692 4.986 -0.491 1.00 35.51 O ATOM 156 CB ARG A 11 14.478 4.686 -3.498 1.00 5.05 C ATOM 157 CG ARG A 11 13.264 4.952 -2.624 1.00 12.54 C ATOM 158 CD ARG A 11 12.841 6.412 -2.688 1.00 32.35 C ATOM 159 NE ARG A 11 11.878 6.656 -3.758 1.00 44.34 N ATOM 160 CZ ARG A 11 10.591 6.340 -3.676 1.00 31.11 C ATOM 161 NH1 ARG A 11 10.114 5.770 -2.578 1.00 20.11 N ATOM 162 NH2 ARG A 11 9.777 6.594 -4.693 1.00 5.11 N ATOM 0 H ARG A 11 16.640 4.437 -4.657 1.00 15.43 H new ATOM 0 HA ARG A 11 15.730 6.241 -2.700 1.00 13.24 H new ATOM 0 HB2 ARG A 11 14.336 5.176 -4.461 1.00 5.05 H new ATOM 0 HB3 ARG A 11 14.548 3.616 -3.692 1.00 5.05 H new ATOM 0 HG2 ARG A 11 12.437 4.318 -2.945 1.00 12.54 H new ATOM 0 HG3 ARG A 11 13.491 4.683 -1.592 1.00 12.54 H new ATOM 0 HD2 ARG A 11 12.404 6.705 -1.733 1.00 32.35 H new ATOM 0 HD3 ARG A 11 13.720 7.038 -2.842 1.00 32.35 H new ATOM 0 HE ARG A 11 12.213 7.094 -4.616 1.00 44.34 H new ATOM 0 HH11 ARG A 11 10.736 5.573 -1.794 1.00 20.11 H new ATOM 0 HH12 ARG A 11 9.125 5.528 -2.517 1.00 20.11 H new ATOM 0 HH21 ARG A 11 10.140 7.033 -5.539 1.00 5.11 H new ATOM 0 HH22 ARG A 11 8.789 6.351 -4.628 1.00 5.11 H new ATOM 176 N GLU A 12 16.624 3.273 -1.615 1.00 55.22 N ATOM 177 CA GLU A 12 16.908 2.496 -0.414 1.00 54.43 C ATOM 178 C GLU A 12 18.051 3.121 0.380 1.00 13.43 C ATOM 179 O GLU A 12 17.932 3.348 1.585 1.00 61.12 O ATOM 180 CB GLU A 12 17.258 1.054 -0.784 1.00 62.32 C ATOM 181 CG GLU A 12 17.047 0.066 0.351 1.00 64.11 C ATOM 182 CD GLU A 12 17.968 -1.136 0.257 1.00 55.21 C ATOM 183 OE1 GLU A 12 19.177 -0.980 0.523 1.00 4.33 O ATOM 184 OE2 GLU A 12 17.477 -2.233 -0.083 1.00 53.20 O ATOM 0 H GLU A 12 16.914 2.827 -2.485 1.00 55.22 H new ATOM 0 HA GLU A 12 16.013 2.497 0.209 1.00 54.43 H new ATOM 0 HB2 GLU A 12 16.652 0.749 -1.637 1.00 62.32 H new ATOM 0 HB3 GLU A 12 18.300 1.012 -1.102 1.00 62.32 H new ATOM 0 HG2 GLU A 12 17.211 0.571 1.303 1.00 64.11 H new ATOM 0 HG3 GLU A 12 16.011 -0.273 0.345 1.00 64.11 H new ATOM 191 N ILE A 13 19.157 3.397 -0.303 1.00 33.13 N ATOM 192 CA ILE A 13 20.321 3.996 0.338 1.00 33.24 C ATOM 193 C ILE A 13 19.994 5.380 0.889 1.00 34.43 C ATOM 194 O ILE A 13 20.538 5.797 1.911 1.00 65.13 O ATOM 195 CB ILE A 13 21.505 4.112 -0.640 1.00 32.44 C ATOM 196 CG1 ILE A 13 21.891 2.730 -1.172 1.00 43.45 C ATOM 197 CG2 ILE A 13 22.693 4.773 0.043 1.00 55.52 C ATOM 198 CD1 ILE A 13 22.644 2.778 -2.484 1.00 22.44 C ATOM 0 H ILE A 13 19.271 3.215 -1.300 1.00 33.13 H new ATOM 0 HA ILE A 13 20.602 3.337 1.160 1.00 33.24 H new ATOM 0 HB ILE A 13 21.203 4.734 -1.482 1.00 32.44 H new ATOM 0 HG12 ILE A 13 22.504 2.221 -0.428 1.00 43.45 H new ATOM 0 HG13 ILE A 13 20.988 2.134 -1.302 1.00 43.45 H new ATOM 0 HG21 ILE A 13 23.522 4.848 -0.661 1.00 55.52 H new ATOM 0 HG22 ILE A 13 22.411 5.771 0.379 1.00 55.52 H new ATOM 0 HG23 ILE A 13 22.999 4.174 0.901 1.00 55.52 H new ATOM 0 HD11 ILE A 13 22.886 1.764 -2.802 1.00 22.44 H new ATOM 0 HD12 ILE A 13 22.025 3.258 -3.242 1.00 22.44 H new ATOM 0 HD13 ILE A 13 23.565 3.347 -2.354 1.00 22.44 H new ATOM 210 N ALA A 14 19.099 6.086 0.206 1.00 12.03 N ATOM 211 CA ALA A 14 18.696 7.421 0.629 1.00 13.41 C ATOM 212 C ALA A 14 17.865 7.365 1.907 1.00 50.33 C ATOM 213 O ALA A 14 18.027 8.195 2.802 1.00 41.11 O ATOM 214 CB ALA A 14 17.917 8.113 -0.479 1.00 55.35 C ATOM 0 H ALA A 14 18.639 5.756 -0.642 1.00 12.03 H new ATOM 0 HA ALA A 14 19.598 7.996 0.838 1.00 13.41 H new ATOM 0 HB1 ALA A 14 17.622 9.109 -0.149 1.00 55.35 H new ATOM 0 HB2 ALA A 14 18.543 8.195 -1.367 1.00 55.35 H new ATOM 0 HB3 ALA A 14 17.026 7.531 -0.716 1.00 55.35 H new ATOM 220 N CYS A 15 16.974 6.382 1.985 1.00 42.31 N ATOM 221 CA CYS A 15 16.117 6.218 3.152 1.00 15.13 C ATOM 222 C CYS A 15 16.931 5.790 4.370 1.00 51.32 C ATOM 223 O CYS A 15 16.677 6.236 5.488 1.00 53.22 O ATOM 224 CB CYS A 15 15.024 5.186 2.867 1.00 20.43 C ATOM 225 SG CYS A 15 13.475 5.899 2.227 1.00 1.51 S ATOM 0 H CYS A 15 16.827 5.687 1.253 1.00 42.31 H new ATOM 0 HA CYS A 15 15.652 7.180 3.368 1.00 15.13 H new ATOM 0 HB2 CYS A 15 15.403 4.461 2.146 1.00 20.43 H new ATOM 0 HB3 CYS A 15 14.808 4.639 3.785 1.00 20.43 H new ATOM 230 N GLY A 16 17.912 4.922 4.143 1.00 22.03 N ATOM 231 CA GLY A 16 18.749 4.448 5.230 1.00 0.32 C ATOM 232 C GLY A 16 19.369 5.583 6.021 1.00 23.22 C ATOM 233 O GLY A 16 19.413 5.539 7.250 1.00 32.13 O ATOM 0 H GLY A 16 18.142 4.539 3.226 1.00 22.03 H new ATOM 0 HA2 GLY A 16 18.154 3.826 5.898 1.00 0.32 H new ATOM 0 HA3 GLY A 16 19.540 3.816 4.826 1.00 0.32 H new ATOM 237 N GLN A 17 19.851 6.600 5.315 1.00 45.21 N ATOM 238 CA GLN A 17 20.475 7.750 5.960 1.00 74.11 C ATOM 239 C GLN A 17 19.455 8.533 6.781 1.00 71.53 C ATOM 240 O GLN A 17 19.639 8.746 7.979 1.00 22.24 O ATOM 241 CB GLN A 17 21.114 8.664 4.913 1.00 21.12 C ATOM 242 CG GLN A 17 22.276 8.022 4.173 1.00 23.42 C ATOM 243 CD GLN A 17 23.157 9.039 3.475 1.00 61.22 C ATOM 244 OE1 GLN A 17 23.517 10.065 4.052 1.00 45.22 O ATOM 245 NE2 GLN A 17 23.509 8.759 2.225 1.00 23.35 N ATOM 0 H GLN A 17 19.822 6.652 4.297 1.00 45.21 H new ATOM 0 HA GLN A 17 21.250 7.382 6.632 1.00 74.11 H new ATOM 0 HB2 GLN A 17 20.354 8.962 4.191 1.00 21.12 H new ATOM 0 HB3 GLN A 17 21.463 9.574 5.402 1.00 21.12 H new ATOM 0 HG2 GLN A 17 22.878 7.448 4.878 1.00 23.42 H new ATOM 0 HG3 GLN A 17 21.888 7.317 3.437 1.00 23.42 H new ATOM 0 HE21 GLN A 17 23.188 7.896 1.786 1.00 23.35 H new ATOM 0 HE22 GLN A 17 24.101 9.407 1.705 1.00 23.35 H new ATOM 254 N CYS A 18 18.379 8.959 6.128 1.00 70.23 N ATOM 255 CA CYS A 18 17.330 9.719 6.796 1.00 74.21 C ATOM 256 C CYS A 18 16.766 8.941 7.982 1.00 53.23 C ATOM 257 O CYS A 18 16.350 9.528 8.981 1.00 53.13 O ATOM 258 CB CYS A 18 16.207 10.053 5.811 1.00 4.22 C ATOM 259 SG CYS A 18 16.453 11.615 4.906 1.00 64.21 S ATOM 0 H CYS A 18 18.211 8.790 5.136 1.00 70.23 H new ATOM 0 HA CYS A 18 17.767 10.646 7.167 1.00 74.21 H new ATOM 0 HB2 CYS A 18 16.115 9.239 5.092 1.00 4.22 H new ATOM 0 HB3 CYS A 18 15.264 10.105 6.355 1.00 4.22 H new ATOM 264 N ARG A 19 16.756 7.618 7.863 1.00 32.52 N ATOM 265 CA ARG A 19 16.243 6.759 8.924 1.00 14.32 C ATOM 266 C ARG A 19 16.966 7.030 10.240 1.00 64.30 C ATOM 267 O ARG A 19 16.362 6.992 11.312 1.00 53.43 O ATOM 268 CB ARG A 19 16.397 5.287 8.538 1.00 51.20 C ATOM 269 CG ARG A 19 15.922 4.323 9.612 1.00 32.33 C ATOM 270 CD ARG A 19 16.369 2.899 9.320 1.00 5.03 C ATOM 271 NE ARG A 19 15.406 1.913 9.802 1.00 23.42 N ATOM 272 CZ ARG A 19 15.365 0.656 9.374 1.00 75.03 C ATOM 273 NH1 ARG A 19 16.228 0.235 8.460 1.00 74.34 N ATOM 274 NH2 ARG A 19 14.458 -0.182 9.860 1.00 24.42 N ATOM 0 H ARG A 19 17.097 7.117 7.043 1.00 32.52 H new ATOM 0 HA ARG A 19 15.185 6.983 9.058 1.00 14.32 H new ATOM 0 HB2 ARG A 19 15.838 5.100 7.621 1.00 51.20 H new ATOM 0 HB3 ARG A 19 17.446 5.085 8.319 1.00 51.20 H new ATOM 0 HG2 ARG A 19 16.311 4.636 10.581 1.00 32.33 H new ATOM 0 HG3 ARG A 19 14.835 4.358 9.678 1.00 32.33 H new ATOM 0 HD2 ARG A 19 16.507 2.776 8.246 1.00 5.03 H new ATOM 0 HD3 ARG A 19 17.337 2.720 9.789 1.00 5.03 H new ATOM 0 HE ARG A 19 14.728 2.205 10.506 1.00 23.42 H new ATOM 0 HH11 ARG A 19 16.926 0.877 8.084 1.00 74.34 H new ATOM 0 HH12 ARG A 19 16.194 -0.731 8.133 1.00 74.34 H new ATOM 0 HH21 ARG A 19 13.792 0.139 10.563 1.00 24.42 H new ATOM 0 HH22 ARG A 19 14.427 -1.147 9.531 1.00 24.42 H new ATOM 288 N ASP A 20 18.264 7.301 10.151 1.00 72.15 N ATOM 289 CA ASP A 20 19.070 7.578 11.333 1.00 23.05 C ATOM 290 C ASP A 20 18.916 9.032 11.768 1.00 13.02 C ATOM 291 O ASP A 20 18.702 9.320 12.946 1.00 11.00 O ATOM 292 CB ASP A 20 20.543 7.269 11.057 1.00 55.21 C ATOM 293 CG ASP A 20 21.416 7.473 12.279 1.00 43.21 C ATOM 294 OD1 ASP A 20 21.887 8.611 12.489 1.00 13.02 O ATOM 295 OD2 ASP A 20 21.629 6.495 13.026 1.00 41.35 O ATOM 0 H ASP A 20 18.780 7.335 9.272 1.00 72.15 H new ATOM 0 HA ASP A 20 18.717 6.936 12.141 1.00 23.05 H new ATOM 0 HB2 ASP A 20 20.637 6.238 10.715 1.00 55.21 H new ATOM 0 HB3 ASP A 20 20.900 7.907 10.249 1.00 55.21 H new ATOM 300 N LYS A 21 19.026 9.946 10.810 1.00 63.32 N ATOM 301 CA LYS A 21 18.899 11.370 11.092 1.00 51.50 C ATOM 302 C LYS A 21 17.547 11.681 11.726 1.00 74.21 C ATOM 303 O LYS A 21 17.476 12.182 12.848 1.00 22.02 O ATOM 304 CB LYS A 21 19.070 12.183 9.807 1.00 50.24 C ATOM 305 CG LYS A 21 20.379 11.912 9.085 1.00 75.51 C ATOM 306 CD LYS A 21 20.385 12.521 7.693 1.00 13.10 C ATOM 307 CE LYS A 21 21.802 12.777 7.203 1.00 74.22 C ATOM 308 NZ LYS A 21 22.508 13.780 8.047 1.00 52.34 N ATOM 0 H LYS A 21 19.203 9.725 9.830 1.00 63.32 H new ATOM 0 HA LYS A 21 19.683 11.646 11.797 1.00 51.50 H new ATOM 0 HB2 LYS A 21 18.241 11.962 9.134 1.00 50.24 H new ATOM 0 HB3 LYS A 21 19.011 13.244 10.048 1.00 50.24 H new ATOM 0 HG2 LYS A 21 21.207 12.320 9.665 1.00 75.51 H new ATOM 0 HG3 LYS A 21 20.540 10.836 9.013 1.00 75.51 H new ATOM 0 HD2 LYS A 21 19.874 11.852 7.000 1.00 13.10 H new ATOM 0 HD3 LYS A 21 19.827 13.457 7.702 1.00 13.10 H new ATOM 0 HE2 LYS A 21 22.362 11.842 7.206 1.00 74.22 H new ATOM 0 HE3 LYS A 21 21.772 13.127 6.171 1.00 74.22 H new ATOM 0 HZ1 LYS A 21 23.233 14.263 7.479 1.00 52.34 H new ATOM 0 HZ2 LYS A 21 21.824 14.479 8.401 1.00 52.34 H new ATOM 0 HZ3 LYS A 21 22.961 13.300 8.851 1.00 52.34 H new ATOM 322 N VAL A 22 16.475 11.378 11.000 1.00 14.44 N ATOM 323 CA VAL A 22 15.124 11.623 11.493 1.00 23.31 C ATOM 324 C VAL A 22 14.913 10.979 12.859 1.00 72.02 C ATOM 325 O VAL A 22 14.101 11.445 13.658 1.00 32.14 O ATOM 326 CB VAL A 22 14.064 11.085 10.514 1.00 33.43 C ATOM 327 CG1 VAL A 22 12.665 11.452 10.987 1.00 64.10 C ATOM 328 CG2 VAL A 22 14.317 11.614 9.111 1.00 63.11 C ATOM 0 H VAL A 22 16.516 10.963 10.069 1.00 14.44 H new ATOM 0 HA VAL A 22 15.010 12.703 11.583 1.00 23.31 H new ATOM 0 HB VAL A 22 14.139 9.998 10.486 1.00 33.43 H new ATOM 0 HG11 VAL A 22 11.929 11.064 10.283 1.00 64.10 H new ATOM 0 HG12 VAL A 22 12.489 11.019 11.972 1.00 64.10 H new ATOM 0 HG13 VAL A 22 12.574 12.537 11.046 1.00 64.10 H new ATOM 0 HG21 VAL A 22 13.558 11.224 8.433 1.00 63.11 H new ATOM 0 HG22 VAL A 22 14.271 12.703 9.119 1.00 63.11 H new ATOM 0 HG23 VAL A 22 15.303 11.295 8.774 1.00 63.11 H new ATOM 338 N LYS A 23 15.649 9.905 13.121 1.00 63.53 N ATOM 339 CA LYS A 23 15.545 9.196 14.391 1.00 61.13 C ATOM 340 C LYS A 23 14.117 8.718 14.631 1.00 32.24 C ATOM 341 O LYS A 23 13.536 8.970 15.687 1.00 13.34 O ATOM 342 CB LYS A 23 15.992 10.101 15.541 1.00 21.52 C ATOM 343 CG LYS A 23 17.486 10.377 15.552 1.00 14.24 C ATOM 344 CD LYS A 23 18.278 9.146 15.958 1.00 72.42 C ATOM 345 CE LYS A 23 18.195 8.898 17.456 1.00 30.22 C ATOM 346 NZ LYS A 23 18.976 9.903 18.229 1.00 50.23 N ATOM 0 H LYS A 23 16.325 9.506 12.470 1.00 63.53 H new ATOM 0 HA LYS A 23 16.198 8.325 14.348 1.00 61.13 H new ATOM 0 HB2 LYS A 23 15.456 11.048 15.476 1.00 21.52 H new ATOM 0 HB3 LYS A 23 15.709 9.639 16.487 1.00 21.52 H new ATOM 0 HG2 LYS A 23 17.804 10.705 14.562 1.00 14.24 H new ATOM 0 HG3 LYS A 23 17.701 11.193 16.242 1.00 14.24 H new ATOM 0 HD2 LYS A 23 17.899 8.275 15.423 1.00 72.42 H new ATOM 0 HD3 LYS A 23 19.321 9.271 15.666 1.00 72.42 H new ATOM 0 HE2 LYS A 23 17.152 8.928 17.772 1.00 30.22 H new ATOM 0 HE3 LYS A 23 18.568 7.898 17.680 1.00 30.22 H new ATOM 0 HZ1 LYS A 23 19.079 9.581 19.213 1.00 50.23 H new ATOM 0 HZ2 LYS A 23 19.917 10.015 17.801 1.00 50.23 H new ATOM 0 HZ3 LYS A 23 18.478 10.816 18.214 1.00 50.23 H new ATOM 360 N THR A 24 13.555 8.024 13.646 1.00 45.23 N ATOM 361 CA THR A 24 12.196 7.511 13.751 1.00 73.54 C ATOM 362 C THR A 24 12.116 6.065 13.273 1.00 54.22 C ATOM 363 O THR A 24 12.354 5.775 12.100 1.00 32.14 O ATOM 364 CB THR A 24 11.208 8.365 12.934 1.00 72.22 C ATOM 365 OG1 THR A 24 11.208 9.712 13.419 1.00 44.25 O ATOM 366 CG2 THR A 24 9.801 7.792 13.015 1.00 20.34 C ATOM 0 H THR A 24 14.021 7.805 12.766 1.00 45.23 H new ATOM 0 HA THR A 24 11.921 7.559 14.805 1.00 73.54 H new ATOM 0 HB THR A 24 11.528 8.354 11.892 1.00 72.22 H new ATOM 0 HG1 THR A 24 10.579 10.249 12.894 1.00 44.25 H new ATOM 0 HG21 THR A 24 9.121 8.412 12.430 1.00 20.34 H new ATOM 0 HG22 THR A 24 9.798 6.777 12.618 1.00 20.34 H new ATOM 0 HG23 THR A 24 9.474 7.776 14.055 1.00 20.34 H new ATOM 374 N ASP A 25 11.778 5.163 14.187 1.00 22.33 N ATOM 375 CA ASP A 25 11.665 3.746 13.858 1.00 12.45 C ATOM 376 C ASP A 25 10.556 3.513 12.837 1.00 63.12 C ATOM 377 O ASP A 25 9.413 3.917 13.043 1.00 32.01 O ATOM 378 CB ASP A 25 11.392 2.928 15.121 1.00 21.04 C ATOM 379 CG ASP A 25 12.439 3.153 16.194 1.00 21.05 C ATOM 380 OD1 ASP A 25 13.504 2.504 16.129 1.00 33.25 O ATOM 381 OD2 ASP A 25 12.194 3.978 17.100 1.00 74.31 O ATOM 0 H ASP A 25 11.577 5.387 15.162 1.00 22.33 H new ATOM 0 HA ASP A 25 12.610 3.422 13.422 1.00 12.45 H new ATOM 0 HB2 ASP A 25 10.410 3.190 15.515 1.00 21.04 H new ATOM 0 HB3 ASP A 25 11.360 1.869 14.865 1.00 21.04 H new ATOM 386 N GLY A 26 10.904 2.858 11.733 1.00 40.42 N ATOM 387 CA GLY A 26 9.928 2.584 10.695 1.00 72.43 C ATOM 388 C GLY A 26 9.983 3.593 9.565 1.00 31.11 C ATOM 389 O GLY A 26 9.432 3.361 8.489 1.00 54.31 O ATOM 0 H GLY A 26 11.844 2.513 11.539 1.00 40.42 H new ATOM 0 HA2 GLY A 26 10.099 1.585 10.294 1.00 72.43 H new ATOM 0 HA3 GLY A 26 8.929 2.586 11.131 1.00 72.43 H new ATOM 393 N TYR A 27 10.648 4.716 9.810 1.00 42.32 N ATOM 394 CA TYR A 27 10.770 5.767 8.806 1.00 74.31 C ATOM 395 C TYR A 27 11.300 5.205 7.491 1.00 63.44 C ATOM 396 O TYR A 27 10.783 5.512 6.417 1.00 53.03 O ATOM 397 CB TYR A 27 11.694 6.877 9.309 1.00 53.24 C ATOM 398 CG TYR A 27 11.687 8.112 8.436 1.00 15.12 C ATOM 399 CD1 TYR A 27 10.726 9.102 8.606 1.00 22.42 C ATOM 400 CD2 TYR A 27 12.641 8.290 7.442 1.00 22.22 C ATOM 401 CE1 TYR A 27 10.716 10.231 7.811 1.00 75.01 C ATOM 402 CE2 TYR A 27 12.639 9.417 6.643 1.00 21.31 C ATOM 403 CZ TYR A 27 11.674 10.384 6.831 1.00 41.11 C ATOM 404 OH TYR A 27 11.668 11.508 6.038 1.00 52.45 O ATOM 0 H TYR A 27 11.111 4.922 10.695 1.00 42.32 H new ATOM 0 HA TYR A 27 9.778 6.182 8.629 1.00 74.31 H new ATOM 0 HB2 TYR A 27 11.397 7.155 10.320 1.00 53.24 H new ATOM 0 HB3 TYR A 27 12.712 6.491 9.370 1.00 53.24 H new ATOM 0 HD1 TYR A 27 9.974 8.986 9.373 1.00 22.42 H new ATOM 0 HD2 TYR A 27 13.397 7.534 7.291 1.00 22.22 H new ATOM 0 HE1 TYR A 27 9.962 10.990 7.956 1.00 75.01 H new ATOM 0 HE2 TYR A 27 13.389 9.540 5.876 1.00 21.31 H new ATOM 0 HH TYR A 27 12.337 12.144 6.367 1.00 52.45 H new ATOM 414 N PHE A 28 12.337 4.378 7.583 1.00 13.04 N ATOM 415 CA PHE A 28 12.939 3.772 6.402 1.00 64.11 C ATOM 416 C PHE A 28 11.893 3.023 5.581 1.00 24.14 C ATOM 417 O PHE A 28 11.847 3.142 4.357 1.00 40.32 O ATOM 418 CB PHE A 28 14.064 2.817 6.810 1.00 54.35 C ATOM 419 CG PHE A 28 14.607 2.008 5.667 1.00 53.14 C ATOM 420 CD1 PHE A 28 14.050 0.781 5.343 1.00 55.53 C ATOM 421 CD2 PHE A 28 15.674 2.474 4.916 1.00 52.21 C ATOM 422 CE1 PHE A 28 14.548 0.035 4.292 1.00 30.41 C ATOM 423 CE2 PHE A 28 16.176 1.732 3.864 1.00 63.22 C ATOM 424 CZ PHE A 28 15.612 0.511 3.551 1.00 72.11 C ATOM 0 H PHE A 28 12.777 4.113 8.464 1.00 13.04 H new ATOM 0 HA PHE A 28 13.354 4.570 5.787 1.00 64.11 H new ATOM 0 HB2 PHE A 28 14.875 3.393 7.255 1.00 54.35 H new ATOM 0 HB3 PHE A 28 13.694 2.140 7.580 1.00 54.35 H new ATOM 0 HD1 PHE A 28 13.218 0.404 5.918 1.00 55.53 H new ATOM 0 HD2 PHE A 28 16.119 3.429 5.156 1.00 52.21 H new ATOM 0 HE1 PHE A 28 14.105 -0.920 4.050 1.00 30.41 H new ATOM 0 HE2 PHE A 28 17.009 2.107 3.287 1.00 63.22 H new ATOM 0 HZ PHE A 28 16.002 -0.070 2.729 1.00 72.11 H new ATOM 434 N TYR A 29 11.056 2.251 6.265 1.00 62.41 N ATOM 435 CA TYR A 29 10.013 1.479 5.600 1.00 15.33 C ATOM 436 C TYR A 29 8.864 2.382 5.161 1.00 12.22 C ATOM 437 O TYR A 29 8.126 2.058 4.231 1.00 23.23 O ATOM 438 CB TYR A 29 9.488 0.384 6.530 1.00 21.04 C ATOM 439 CG TYR A 29 8.478 -0.533 5.877 1.00 2.55 C ATOM 440 CD1 TYR A 29 7.125 -0.218 5.875 1.00 32.43 C ATOM 441 CD2 TYR A 29 8.878 -1.712 5.262 1.00 72.43 C ATOM 442 CE1 TYR A 29 6.199 -1.053 5.281 1.00 72.33 C ATOM 443 CE2 TYR A 29 7.959 -2.553 4.663 1.00 11.43 C ATOM 444 CZ TYR A 29 6.621 -2.219 4.676 1.00 54.12 C ATOM 445 OH TYR A 29 5.701 -3.053 4.081 1.00 3.51 O ATOM 0 H TYR A 29 11.079 2.143 7.279 1.00 62.41 H new ATOM 0 HA TYR A 29 10.448 1.016 4.714 1.00 15.33 H new ATOM 0 HB2 TYR A 29 10.328 -0.211 6.888 1.00 21.04 H new ATOM 0 HB3 TYR A 29 9.032 0.849 7.404 1.00 21.04 H new ATOM 0 HD1 TYR A 29 6.792 0.695 6.346 1.00 32.43 H new ATOM 0 HD2 TYR A 29 9.925 -1.976 5.252 1.00 72.43 H new ATOM 0 HE1 TYR A 29 5.150 -0.795 5.290 1.00 72.33 H new ATOM 0 HE2 TYR A 29 8.287 -3.466 4.188 1.00 11.43 H new ATOM 0 HH TYR A 29 6.162 -3.830 3.700 1.00 3.51 H new ATOM 455 N GLU A 30 8.720 3.517 5.838 1.00 40.40 N ATOM 456 CA GLU A 30 7.661 4.468 5.518 1.00 23.32 C ATOM 457 C GLU A 30 7.980 5.224 4.232 1.00 53.32 C ATOM 458 O GLU A 30 7.177 5.249 3.298 1.00 45.21 O ATOM 459 CB GLU A 30 7.468 5.456 6.670 1.00 41.52 C ATOM 460 CG GLU A 30 6.297 6.403 6.469 1.00 14.03 C ATOM 461 CD GLU A 30 6.457 7.701 7.237 1.00 43.15 C ATOM 462 OE1 GLU A 30 7.444 7.824 7.993 1.00 54.12 O ATOM 463 OE2 GLU A 30 5.598 8.593 7.081 1.00 14.21 O ATOM 0 H GLU A 30 9.322 3.800 6.611 1.00 40.40 H new ATOM 0 HA GLU A 30 6.737 3.909 5.370 1.00 23.32 H new ATOM 0 HB2 GLU A 30 7.319 4.898 7.595 1.00 41.52 H new ATOM 0 HB3 GLU A 30 8.380 6.040 6.793 1.00 41.52 H new ATOM 0 HG2 GLU A 30 6.192 6.624 5.407 1.00 14.03 H new ATOM 0 HG3 GLU A 30 5.378 5.910 6.784 1.00 14.03 H new ATOM 470 N CYS A 31 9.156 5.841 4.191 1.00 60.12 N ATOM 471 CA CYS A 31 9.582 6.600 3.021 1.00 71.41 C ATOM 472 C CYS A 31 9.707 5.692 1.800 1.00 1.43 C ATOM 473 O CYS A 31 9.548 6.137 0.663 1.00 13.32 O ATOM 474 CB CYS A 31 10.919 7.292 3.295 1.00 74.31 C ATOM 475 SG CYS A 31 12.261 6.155 3.769 1.00 11.14 S ATOM 0 H CYS A 31 9.832 5.830 4.955 1.00 60.12 H new ATOM 0 HA CYS A 31 8.825 7.356 2.814 1.00 71.41 H new ATOM 0 HB2 CYS A 31 11.221 7.842 2.403 1.00 74.31 H new ATOM 0 HB3 CYS A 31 10.780 8.025 4.090 1.00 74.31 H new ATOM 480 N CYS A 32 9.993 4.418 2.044 1.00 22.12 N ATOM 481 CA CYS A 32 10.140 3.447 0.967 1.00 63.22 C ATOM 482 C CYS A 32 8.843 3.314 0.174 1.00 63.32 C ATOM 483 O CYS A 32 8.853 2.921 -0.993 1.00 71.33 O ATOM 484 CB CYS A 32 10.548 2.085 1.532 1.00 74.42 C ATOM 485 SG CYS A 32 12.347 1.805 1.573 1.00 22.21 S ATOM 0 H CYS A 32 10.128 4.034 2.979 1.00 22.12 H new ATOM 0 HA CYS A 32 10.921 3.802 0.295 1.00 63.22 H new ATOM 0 HB2 CYS A 32 10.153 1.990 2.544 1.00 74.42 H new ATOM 0 HB3 CYS A 32 10.083 1.301 0.934 1.00 74.42 H new ATOM 490 N THR A 33 7.727 3.644 0.816 1.00 50.22 N ATOM 491 CA THR A 33 6.422 3.561 0.172 1.00 0.22 C ATOM 492 C THR A 33 5.627 4.846 0.374 1.00 51.05 C ATOM 493 O THR A 33 4.403 4.857 0.241 1.00 1.12 O ATOM 494 CB THR A 33 5.603 2.374 0.713 1.00 2.04 C ATOM 495 OG1 THR A 33 5.335 2.559 2.108 1.00 52.23 O ATOM 496 CG2 THR A 33 6.347 1.064 0.505 1.00 62.42 C ATOM 0 H THR A 33 7.701 3.971 1.782 1.00 50.22 H new ATOM 0 HA THR A 33 6.604 3.412 -0.892 1.00 0.22 H new ATOM 0 HB THR A 33 4.662 2.331 0.165 1.00 2.04 H new ATOM 0 HG1 THR A 33 4.812 1.801 2.444 1.00 52.23 H new ATOM 0 HG21 THR A 33 5.749 0.240 0.895 1.00 62.42 H new ATOM 0 HG22 THR A 33 6.525 0.911 -0.560 1.00 62.42 H new ATOM 0 HG23 THR A 33 7.301 1.100 1.030 1.00 62.42 H new ATOM 504 N SER A 34 6.330 5.928 0.694 1.00 60.35 N ATOM 505 CA SER A 34 5.689 7.218 0.916 1.00 14.22 C ATOM 506 C SER A 34 6.440 8.331 0.191 1.00 20.43 C ATOM 507 O SER A 34 7.489 8.786 0.648 1.00 52.01 O ATOM 508 CB SER A 34 5.619 7.525 2.413 1.00 3.53 C ATOM 509 OG SER A 34 4.936 8.744 2.653 1.00 63.13 O ATOM 0 H SER A 34 7.344 5.936 0.805 1.00 60.35 H new ATOM 0 HA SER A 34 4.677 7.167 0.515 1.00 14.22 H new ATOM 0 HB2 SER A 34 5.110 6.712 2.931 1.00 3.53 H new ATOM 0 HB3 SER A 34 6.627 7.583 2.823 1.00 3.53 H new ATOM 0 HG SER A 34 5.378 9.229 3.381 1.00 63.13 H new ATOM 515 N ASP A 35 5.896 8.763 -0.941 1.00 11.13 N ATOM 516 CA ASP A 35 6.513 9.823 -1.730 1.00 30.03 C ATOM 517 C ASP A 35 6.495 11.146 -0.971 1.00 15.31 C ATOM 518 O ASP A 35 7.379 11.984 -1.143 1.00 44.42 O ATOM 519 CB ASP A 35 5.790 9.978 -3.068 1.00 51.34 C ATOM 520 CG ASP A 35 6.282 8.993 -4.110 1.00 63.01 C ATOM 521 OD1 ASP A 35 6.823 7.938 -3.719 1.00 71.41 O ATOM 522 OD2 ASP A 35 6.128 9.278 -5.316 1.00 72.44 O ATOM 0 H ASP A 35 5.029 8.396 -1.333 1.00 11.13 H new ATOM 0 HA ASP A 35 7.551 9.547 -1.917 1.00 30.03 H new ATOM 0 HB2 ASP A 35 4.720 9.838 -2.917 1.00 51.34 H new ATOM 0 HB3 ASP A 35 5.930 10.994 -3.438 1.00 51.34 H new ATOM 527 N SER A 36 5.480 11.327 -0.132 1.00 11.25 N ATOM 528 CA SER A 36 5.343 12.551 0.650 1.00 23.31 C ATOM 529 C SER A 36 6.429 12.637 1.718 1.00 21.13 C ATOM 530 O SER A 36 6.994 13.704 1.963 1.00 74.21 O ATOM 531 CB SER A 36 3.962 12.611 1.305 1.00 51.12 C ATOM 532 OG SER A 36 3.759 11.508 2.171 1.00 63.11 O ATOM 0 H SER A 36 4.740 10.642 0.024 1.00 11.25 H new ATOM 0 HA SER A 36 5.454 13.399 -0.026 1.00 23.31 H new ATOM 0 HB2 SER A 36 3.862 13.540 1.866 1.00 51.12 H new ATOM 0 HB3 SER A 36 3.191 12.619 0.535 1.00 51.12 H new ATOM 0 HG SER A 36 2.870 11.571 2.578 1.00 63.11 H new ATOM 538 N THR A 37 6.717 11.505 2.353 1.00 23.11 N ATOM 539 CA THR A 37 7.734 11.451 3.396 1.00 31.10 C ATOM 540 C THR A 37 9.119 11.740 2.829 1.00 22.40 C ATOM 541 O THR A 37 10.008 12.204 3.542 1.00 5.35 O ATOM 542 CB THR A 37 7.753 10.077 4.092 1.00 74.32 C ATOM 543 OG1 THR A 37 6.473 9.806 4.675 1.00 24.34 O ATOM 544 CG2 THR A 37 8.827 10.030 5.168 1.00 72.42 C ATOM 0 H THR A 37 6.260 10.613 2.163 1.00 23.11 H new ATOM 0 HA THR A 37 7.477 12.217 4.128 1.00 31.10 H new ATOM 0 HB THR A 37 7.979 9.318 3.343 1.00 74.32 H new ATOM 0 HG1 THR A 37 6.592 9.508 5.601 1.00 24.34 H new ATOM 0 HG21 THR A 37 8.821 9.050 5.645 1.00 72.42 H new ATOM 0 HG22 THR A 37 9.803 10.208 4.716 1.00 72.42 H new ATOM 0 HG23 THR A 37 8.628 10.799 5.915 1.00 72.42 H new ATOM 552 N PHE A 38 9.296 11.462 1.542 1.00 40.05 N ATOM 553 CA PHE A 38 10.574 11.692 0.878 1.00 23.05 C ATOM 554 C PHE A 38 10.847 13.186 0.726 1.00 70.50 C ATOM 555 O PHE A 38 11.997 13.625 0.757 1.00 14.24 O ATOM 556 CB PHE A 38 10.590 11.016 -0.494 1.00 53.53 C ATOM 557 CG PHE A 38 11.966 10.634 -0.959 1.00 32.43 C ATOM 558 CD1 PHE A 38 12.560 9.463 -0.516 1.00 20.13 C ATOM 559 CD2 PHE A 38 12.665 11.444 -1.838 1.00 50.05 C ATOM 560 CE1 PHE A 38 13.826 9.109 -0.941 1.00 25.21 C ATOM 561 CE2 PHE A 38 13.932 11.095 -2.267 1.00 73.15 C ATOM 562 CZ PHE A 38 14.513 9.925 -1.819 1.00 13.12 C ATOM 0 H PHE A 38 8.570 11.077 0.937 1.00 40.05 H new ATOM 0 HA PHE A 38 11.360 11.258 1.497 1.00 23.05 H new ATOM 0 HB2 PHE A 38 9.967 10.122 -0.457 1.00 53.53 H new ATOM 0 HB3 PHE A 38 10.141 11.687 -1.226 1.00 53.53 H new ATOM 0 HD1 PHE A 38 12.027 8.820 0.169 1.00 20.13 H new ATOM 0 HD2 PHE A 38 12.215 12.359 -2.193 1.00 50.05 H new ATOM 0 HE1 PHE A 38 14.279 8.195 -0.587 1.00 25.21 H new ATOM 0 HE2 PHE A 38 14.467 11.737 -2.952 1.00 73.15 H new ATOM 0 HZ PHE A 38 15.502 9.649 -2.154 1.00 13.12 H new ATOM 572 N LYS A 39 9.781 13.961 0.560 1.00 42.40 N ATOM 573 CA LYS A 39 9.903 15.406 0.403 1.00 72.10 C ATOM 574 C LYS A 39 10.736 16.008 1.530 1.00 32.52 C ATOM 575 O LYS A 39 11.699 16.734 1.285 1.00 63.21 O ATOM 576 CB LYS A 39 8.517 16.055 0.376 1.00 2.11 C ATOM 577 CG LYS A 39 8.231 16.824 -0.902 1.00 13.42 C ATOM 578 CD LYS A 39 7.283 17.986 -0.653 1.00 32.30 C ATOM 579 CE LYS A 39 7.160 18.877 -1.879 1.00 52.31 C ATOM 580 NZ LYS A 39 6.688 20.245 -1.525 1.00 72.34 N ATOM 0 H LYS A 39 8.823 13.613 0.531 1.00 42.40 H new ATOM 0 HA LYS A 39 10.408 15.602 -0.543 1.00 72.10 H new ATOM 0 HB2 LYS A 39 7.760 15.281 0.502 1.00 2.11 H new ATOM 0 HB3 LYS A 39 8.425 16.732 1.226 1.00 2.11 H new ATOM 0 HG2 LYS A 39 9.166 17.199 -1.319 1.00 13.42 H new ATOM 0 HG3 LYS A 39 7.798 16.152 -1.643 1.00 13.42 H new ATOM 0 HD2 LYS A 39 6.300 17.603 -0.380 1.00 32.30 H new ATOM 0 HD3 LYS A 39 7.641 18.575 0.192 1.00 32.30 H new ATOM 0 HE2 LYS A 39 8.127 18.944 -2.378 1.00 52.31 H new ATOM 0 HE3 LYS A 39 6.466 18.425 -2.588 1.00 52.31 H new ATOM 0 HZ1 LYS A 39 6.617 20.822 -2.387 1.00 72.34 H new ATOM 0 HZ2 LYS A 39 5.754 20.184 -1.072 1.00 72.34 H new ATOM 0 HZ3 LYS A 39 7.363 20.686 -0.868 1.00 72.34 H new ATOM 594 N LYS A 40 10.360 15.700 2.767 1.00 73.21 N ATOM 595 CA LYS A 40 11.073 16.207 3.933 1.00 41.32 C ATOM 596 C LYS A 40 12.487 15.639 3.995 1.00 22.13 C ATOM 597 O LYS A 40 13.452 16.370 4.223 1.00 73.11 O ATOM 598 CB LYS A 40 10.314 15.856 5.214 1.00 34.30 C ATOM 599 CG LYS A 40 9.221 16.851 5.566 1.00 61.52 C ATOM 600 CD LYS A 40 7.900 16.482 4.913 1.00 73.45 C ATOM 601 CE LYS A 40 6.781 17.413 5.353 1.00 50.30 C ATOM 602 NZ LYS A 40 5.705 17.512 4.328 1.00 64.03 N ATOM 0 H LYS A 40 9.564 15.101 2.988 1.00 73.21 H new ATOM 0 HA LYS A 40 11.139 17.291 3.844 1.00 41.32 H new ATOM 0 HB2 LYS A 40 9.871 14.866 5.104 1.00 34.30 H new ATOM 0 HB3 LYS A 40 11.021 15.798 6.041 1.00 34.30 H new ATOM 0 HG2 LYS A 40 9.095 16.887 6.648 1.00 61.52 H new ATOM 0 HG3 LYS A 40 9.520 17.849 5.246 1.00 61.52 H new ATOM 0 HD2 LYS A 40 8.005 16.524 3.829 1.00 73.45 H new ATOM 0 HD3 LYS A 40 7.641 15.454 5.168 1.00 73.45 H new ATOM 0 HE2 LYS A 40 6.357 17.053 6.291 1.00 50.30 H new ATOM 0 HE3 LYS A 40 7.189 18.405 5.548 1.00 50.30 H new ATOM 0 HZ1 LYS A 40 4.962 18.156 4.666 1.00 64.03 H new ATOM 0 HZ2 LYS A 40 6.104 17.879 3.441 1.00 64.03 H new ATOM 0 HZ3 LYS A 40 5.297 16.570 4.161 1.00 64.03 H new ATOM 616 N CYS A 41 12.604 14.331 3.791 1.00 51.14 N ATOM 617 CA CYS A 41 13.900 13.664 3.823 1.00 50.34 C ATOM 618 C CYS A 41 14.862 14.297 2.821 1.00 1.03 C ATOM 619 O CYS A 41 16.066 14.369 3.064 1.00 3.31 O ATOM 620 CB CYS A 41 13.738 12.174 3.519 1.00 74.35 C ATOM 621 SG CYS A 41 15.312 11.279 3.324 1.00 23.40 S ATOM 0 H CYS A 41 11.816 13.712 3.602 1.00 51.14 H new ATOM 0 HA CYS A 41 14.316 13.781 4.824 1.00 50.34 H new ATOM 0 HB2 CYS A 41 13.166 11.710 4.323 1.00 74.35 H new ATOM 0 HB3 CYS A 41 13.153 12.062 2.606 1.00 74.35 H new ATOM 626 N GLN A 42 14.321 14.753 1.696 1.00 11.54 N ATOM 627 CA GLN A 42 15.131 15.380 0.659 1.00 65.45 C ATOM 628 C GLN A 42 15.810 16.640 1.184 1.00 0.22 C ATOM 629 O GLN A 42 16.951 16.937 0.830 1.00 62.43 O ATOM 630 CB GLN A 42 14.267 15.720 -0.557 1.00 4.11 C ATOM 631 CG GLN A 42 14.111 14.567 -1.534 1.00 74.54 C ATOM 632 CD GLN A 42 13.177 14.897 -2.682 1.00 42.03 C ATOM 633 OE1 GLN A 42 12.045 15.332 -2.471 1.00 51.43 O ATOM 634 NE2 GLN A 42 13.648 14.692 -3.907 1.00 24.43 N ATOM 0 H GLN A 42 13.326 14.700 1.480 1.00 11.54 H new ATOM 0 HA GLN A 42 15.904 14.672 0.360 1.00 65.45 H new ATOM 0 HB2 GLN A 42 13.280 16.032 -0.215 1.00 4.11 H new ATOM 0 HB3 GLN A 42 14.707 16.570 -1.078 1.00 4.11 H new ATOM 0 HG2 GLN A 42 15.089 14.298 -1.932 1.00 74.54 H new ATOM 0 HG3 GLN A 42 13.733 13.694 -1.002 1.00 74.54 H new ATOM 0 HE21 GLN A 42 14.593 14.330 -4.036 1.00 24.43 H new ATOM 0 HE22 GLN A 42 13.065 14.897 -4.718 1.00 24.43 H new ATOM 643 N ASP A 43 15.101 17.379 2.030 1.00 32.35 N ATOM 644 CA ASP A 43 15.635 18.608 2.606 1.00 72.32 C ATOM 645 C ASP A 43 16.749 18.302 3.602 1.00 61.01 C ATOM 646 O ASP A 43 17.722 19.049 3.710 1.00 43.42 O ATOM 647 CB ASP A 43 14.522 19.400 3.294 1.00 71.41 C ATOM 648 CG ASP A 43 15.051 20.594 4.062 1.00 5.34 C ATOM 649 OD1 ASP A 43 15.170 21.682 3.461 1.00 53.45 O ATOM 650 OD2 ASP A 43 15.347 20.442 5.266 1.00 72.41 O ATOM 0 H ASP A 43 14.155 17.148 2.332 1.00 32.35 H new ATOM 0 HA ASP A 43 16.050 19.209 1.797 1.00 72.32 H new ATOM 0 HB2 ASP A 43 13.807 19.741 2.546 1.00 71.41 H new ATOM 0 HB3 ASP A 43 13.981 18.744 3.976 1.00 71.41 H new ATOM 655 N LEU A 44 16.600 17.200 4.329 1.00 51.14 N ATOM 656 CA LEU A 44 17.593 16.795 5.317 1.00 2.44 C ATOM 657 C LEU A 44 18.915 16.436 4.646 1.00 10.41 C ATOM 658 O LEU A 44 19.972 16.945 5.021 1.00 44.22 O ATOM 659 CB LEU A 44 17.079 15.604 6.127 1.00 23.15 C ATOM 660 CG LEU A 44 15.664 15.736 6.691 1.00 71.43 C ATOM 661 CD1 LEU A 44 15.283 14.489 7.475 1.00 42.34 C ATOM 662 CD2 LEU A 44 15.552 16.974 7.567 1.00 11.34 C ATOM 0 H LEU A 44 15.801 16.571 4.253 1.00 51.14 H new ATOM 0 HA LEU A 44 17.765 17.636 5.988 1.00 2.44 H new ATOM 0 HB2 LEU A 44 17.115 14.717 5.494 1.00 23.15 H new ATOM 0 HB3 LEU A 44 17.765 15.432 6.957 1.00 23.15 H new ATOM 0 HG LEU A 44 14.970 15.842 5.857 1.00 71.43 H new ATOM 0 HD11 LEU A 44 14.273 14.601 7.869 1.00 42.34 H new ATOM 0 HD12 LEU A 44 15.322 13.620 6.818 1.00 42.34 H new ATOM 0 HD13 LEU A 44 15.981 14.351 8.301 1.00 42.34 H new ATOM 0 HD21 LEU A 44 14.538 17.051 7.960 1.00 11.34 H new ATOM 0 HD22 LEU A 44 16.257 16.899 8.395 1.00 11.34 H new ATOM 0 HD23 LEU A 44 15.781 17.860 6.975 1.00 11.34 H new ATOM 674 N LEU A 45 18.848 15.559 3.651 1.00 31.21 N ATOM 675 CA LEU A 45 20.039 15.133 2.925 1.00 62.01 C ATOM 676 C LEU A 45 20.690 16.311 2.207 1.00 54.20 C ATOM 677 O LEU A 45 21.896 16.313 1.961 1.00 24.14 O ATOM 678 CB LEU A 45 19.682 14.040 1.916 1.00 40.44 C ATOM 679 CG LEU A 45 19.004 12.794 2.487 1.00 5.41 C ATOM 680 CD1 LEU A 45 18.781 11.760 1.395 1.00 63.20 C ATOM 681 CD2 LEU A 45 19.835 12.207 3.619 1.00 41.22 C ATOM 0 H LEU A 45 17.981 15.129 3.328 1.00 31.21 H new ATOM 0 HA LEU A 45 20.751 14.733 3.647 1.00 62.01 H new ATOM 0 HB2 LEU A 45 19.026 14.472 1.160 1.00 40.44 H new ATOM 0 HB3 LEU A 45 20.595 13.731 1.407 1.00 40.44 H new ATOM 0 HG LEU A 45 18.033 13.083 2.888 1.00 5.41 H new ATOM 0 HD11 LEU A 45 18.298 10.880 1.820 1.00 63.20 H new ATOM 0 HD12 LEU A 45 18.145 12.183 0.617 1.00 63.20 H new ATOM 0 HD13 LEU A 45 19.740 11.474 0.963 1.00 63.20 H new ATOM 0 HD21 LEU A 45 19.338 11.321 4.014 1.00 41.22 H new ATOM 0 HD22 LEU A 45 20.820 11.933 3.243 1.00 41.22 H new ATOM 0 HD23 LEU A 45 19.943 12.946 4.413 1.00 41.22 H new ATOM 693 N HIS A 46 19.882 17.314 1.875 1.00 65.34 N ATOM 694 CA HIS A 46 20.380 18.500 1.187 1.00 0.12 C ATOM 695 C HIS A 46 20.206 19.743 2.054 1.00 3.44 C ATOM 696 O HIS A 46 20.378 20.869 1.584 1.00 31.52 O ATOM 697 CB HIS A 46 19.652 18.687 -0.144 1.00 70.02 C ATOM 698 CG HIS A 46 20.469 19.396 -1.180 1.00 4.35 C ATOM 699 ND1 HIS A 46 21.656 18.897 -1.673 1.00 5.32 N ATOM 700 CD2 HIS A 46 20.264 20.573 -1.817 1.00 32.34 C ATOM 701 CE1 HIS A 46 22.147 19.737 -2.567 1.00 74.02 C ATOM 702 NE2 HIS A 46 21.320 20.762 -2.673 1.00 61.25 N ATOM 0 H HIS A 46 18.881 17.329 2.071 1.00 65.34 H new ATOM 0 HA HIS A 46 21.443 18.358 0.994 1.00 0.12 H new ATOM 0 HB2 HIS A 46 19.360 17.710 -0.529 1.00 70.02 H new ATOM 0 HB3 HIS A 46 18.734 19.248 0.029 1.00 70.02 H new ATOM 0 HD2 HIS A 46 19.425 21.239 -1.677 1.00 32.34 H new ATOM 0 HE1 HIS A 46 23.067 19.608 -3.117 1.00 74.02 H new ATOM 0 HE2 HIS A 46 21.446 21.564 -3.291 1.00 61.25 H new TER 710 HIS A 46