USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 306 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 7 SER OG : rot 162:sc= 0.475 USER MOD Set 1.2: A 10 THR OG1 : rot -104:sc= 0.79 USER MOD Set 1.3: A 32 LYS NZ :NH3+ 145:sc= -0.498 (180deg=-2.25!) USER MOD Single : A 1 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 1 GLN N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.312 USER MOD Single : A 11 ASN : amide:sc= -0.105 X(o=-0.1,f=-0.1) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 28:sc= 0.278 USER MOD Single : A 20 ASN : amide:sc= -2.09 K(o=-2.1,f=-6.8!) USER MOD Single : A 26 LYS NZ :NH3+ 162:sc= 0.585 (180deg=0.412) USER MOD Single : A 31 THR OG1 : rot 86:sc= 0.728 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 -4.207 -10.030 -6.637 1.00 25.52 N ATOM 2 CA GLN A 1 -3.463 -10.308 -5.394 1.00 51.43 C ATOM 3 C GLN A 1 -2.713 -9.049 -4.921 1.00 74.31 C ATOM 4 O GLN A 1 -2.796 -8.674 -3.743 1.00 73.43 O ATOM 5 CB GLN A 1 -2.511 -11.519 -5.595 1.00 52.23 C ATOM 6 CG GLN A 1 -1.449 -11.346 -6.705 1.00 13.04 C ATOM 7 CD GLN A 1 -0.519 -12.546 -6.838 1.00 52.32 C ATOM 8 OE1 GLN A 1 0.516 -12.624 -6.177 1.00 61.32 O ATOM 9 NE2 GLN A 1 -0.881 -13.489 -7.691 1.00 41.52 N ATOM 0 H1 GLN A 1 -4.707 -10.889 -6.942 1.00 25.52 H new ATOM 0 H2 GLN A 1 -4.897 -9.270 -6.466 1.00 25.52 H new ATOM 0 H3 GLN A 1 -3.543 -9.734 -7.380 1.00 25.52 H new ATOM 0 HA GLN A 1 -4.168 -10.576 -4.607 1.00 51.43 H new ATOM 0 HB2 GLN A 1 -2.000 -11.719 -4.653 1.00 52.23 H new ATOM 0 HB3 GLN A 1 -3.112 -12.399 -5.824 1.00 52.23 H new ATOM 0 HG2 GLN A 1 -1.952 -11.177 -7.657 1.00 13.04 H new ATOM 0 HG3 GLN A 1 -0.856 -10.456 -6.496 1.00 13.04 H new ATOM 0 HE21 GLN A 1 -1.746 -13.391 -8.223 1.00 41.52 H new ATOM 0 HE22 GLN A 1 -0.295 -14.314 -7.818 1.00 41.52 H new ATOM 20 N CYS A 2 -1.990 -8.383 -5.848 1.00 31.00 N ATOM 21 CA CYS A 2 -1.214 -7.176 -5.549 1.00 22.31 C ATOM 22 C CYS A 2 -2.158 -5.975 -5.441 1.00 33.40 C ATOM 23 O CYS A 2 -2.605 -5.431 -6.468 1.00 44.11 O ATOM 24 CB CYS A 2 -0.130 -6.953 -6.625 1.00 2.23 C ATOM 25 SG CYS A 2 1.049 -8.335 -6.745 1.00 32.21 S ATOM 0 H CYS A 2 -1.933 -8.674 -6.824 1.00 31.00 H new ATOM 0 HA CYS A 2 -0.704 -7.297 -4.593 1.00 22.31 H new ATOM 0 HB2 CYS A 2 -0.611 -6.808 -7.592 1.00 2.23 H new ATOM 0 HB3 CYS A 2 0.415 -6.036 -6.399 1.00 2.23 H new ATOM 30 N TYR A 3 -2.491 -5.607 -4.185 1.00 74.32 N ATOM 31 CA TYR A 3 -3.451 -4.533 -3.876 1.00 60.44 C ATOM 32 C TYR A 3 -2.949 -3.197 -4.475 1.00 11.10 C ATOM 33 O TYR A 3 -1.869 -2.717 -4.111 1.00 4.45 O ATOM 34 CB TYR A 3 -3.650 -4.426 -2.339 1.00 12.52 C ATOM 35 CG TYR A 3 -4.747 -3.446 -1.875 1.00 63.23 C ATOM 36 CD1 TYR A 3 -6.092 -3.677 -2.168 1.00 62.44 C ATOM 37 CD2 TYR A 3 -4.436 -2.294 -1.157 1.00 32.50 C ATOM 38 CE1 TYR A 3 -7.077 -2.797 -1.759 1.00 5.21 C ATOM 39 CE2 TYR A 3 -5.414 -1.412 -0.754 1.00 23.14 C ATOM 40 CZ TYR A 3 -6.729 -1.662 -1.058 1.00 61.42 C ATOM 41 OH TYR A 3 -7.702 -0.773 -0.662 1.00 2.15 O ATOM 0 H TYR A 3 -2.098 -6.051 -3.355 1.00 74.32 H new ATOM 0 HA TYR A 3 -4.418 -4.764 -4.324 1.00 60.44 H new ATOM 0 HB2 TYR A 3 -3.886 -5.417 -1.951 1.00 12.52 H new ATOM 0 HB3 TYR A 3 -2.704 -4.124 -1.888 1.00 12.52 H new ATOM 0 HD1 TYR A 3 -6.369 -4.560 -2.725 1.00 62.44 H new ATOM 0 HD2 TYR A 3 -3.405 -2.088 -0.911 1.00 32.50 H new ATOM 0 HE1 TYR A 3 -8.113 -2.998 -1.987 1.00 5.21 H new ATOM 0 HE2 TYR A 3 -5.147 -0.525 -0.199 1.00 23.14 H new ATOM 0 HH TYR A 3 -7.287 -0.028 -0.178 1.00 2.15 H new ATOM 51 N THR A 4 -3.728 -2.654 -5.422 1.00 42.04 N ATOM 52 CA THR A 4 -3.364 -1.469 -6.195 1.00 11.20 C ATOM 53 C THR A 4 -4.016 -0.224 -5.570 1.00 23.55 C ATOM 54 O THR A 4 -5.243 -0.152 -5.467 1.00 40.12 O ATOM 55 CB THR A 4 -3.816 -1.637 -7.680 1.00 74.10 C ATOM 56 OG1 THR A 4 -3.349 -2.912 -8.170 1.00 25.24 O ATOM 57 CG2 THR A 4 -3.271 -0.492 -8.570 1.00 22.23 C ATOM 0 H THR A 4 -4.641 -3.035 -5.672 1.00 42.04 H new ATOM 0 HA THR A 4 -2.281 -1.346 -6.177 1.00 11.20 H new ATOM 0 HB THR A 4 -4.904 -1.596 -7.722 1.00 74.10 H new ATOM 0 HG1 THR A 4 -3.630 -3.027 -9.102 1.00 25.24 H new ATOM 0 HG21 THR A 4 -3.604 -0.640 -9.597 1.00 22.23 H new ATOM 0 HG22 THR A 4 -3.643 0.464 -8.202 1.00 22.23 H new ATOM 0 HG23 THR A 4 -2.181 -0.494 -8.538 1.00 22.23 H new ATOM 65 N PHE A 5 -3.181 0.717 -5.123 1.00 60.42 N ATOM 66 CA PHE A 5 -3.613 2.006 -4.563 1.00 13.24 C ATOM 67 C PHE A 5 -2.713 3.104 -5.123 1.00 45.23 C ATOM 68 O PHE A 5 -1.504 2.929 -5.195 1.00 25.12 O ATOM 69 CB PHE A 5 -3.570 1.958 -3.005 1.00 13.30 C ATOM 70 CG PHE A 5 -2.317 1.299 -2.409 1.00 32.40 C ATOM 71 CD1 PHE A 5 -2.261 -0.072 -2.252 1.00 73.33 C ATOM 72 CD2 PHE A 5 -1.229 2.043 -1.983 1.00 11.22 C ATOM 73 CE1 PHE A 5 -1.166 -0.688 -1.703 1.00 73.32 C ATOM 74 CE2 PHE A 5 -0.121 1.429 -1.420 1.00 65.53 C ATOM 75 CZ PHE A 5 -0.095 0.058 -1.278 1.00 13.52 C ATOM 0 H PHE A 5 -2.167 0.605 -5.139 1.00 60.42 H new ATOM 0 HA PHE A 5 -4.644 2.219 -4.847 1.00 13.24 H new ATOM 0 HB2 PHE A 5 -3.643 2.976 -2.623 1.00 13.30 H new ATOM 0 HB3 PHE A 5 -4.449 1.421 -2.649 1.00 13.30 H new ATOM 0 HD1 PHE A 5 -3.100 -0.673 -2.569 1.00 73.33 H new ATOM 0 HD2 PHE A 5 -1.244 3.117 -2.091 1.00 11.22 H new ATOM 0 HE1 PHE A 5 -1.146 -1.763 -1.605 1.00 73.32 H new ATOM 0 HE2 PHE A 5 0.720 2.023 -1.093 1.00 65.53 H new ATOM 0 HZ PHE A 5 0.763 -0.426 -0.835 1.00 13.52 H new ATOM 85 N ARG A 6 -3.309 4.233 -5.516 1.00 51.51 N ATOM 86 CA ARG A 6 -2.578 5.372 -6.077 1.00 3.34 C ATOM 87 C ARG A 6 -2.616 6.550 -5.105 1.00 21.43 C ATOM 88 O ARG A 6 -3.623 6.790 -4.423 1.00 71.24 O ATOM 89 CB ARG A 6 -3.143 5.768 -7.465 1.00 55.43 C ATOM 90 CG ARG A 6 -2.307 6.864 -8.176 1.00 62.22 C ATOM 91 CD ARG A 6 -2.656 7.059 -9.654 1.00 51.22 C ATOM 92 NE ARG A 6 -1.710 7.972 -10.317 1.00 30.43 N ATOM 93 CZ ARG A 6 -1.191 7.806 -11.539 1.00 42.33 C ATOM 94 NH1 ARG A 6 -1.514 6.757 -12.297 1.00 32.32 N ATOM 95 NH2 ARG A 6 -0.304 8.670 -11.979 1.00 15.41 N ATOM 0 H ARG A 6 -4.316 4.383 -5.454 1.00 51.51 H new ATOM 0 HA ARG A 6 -1.538 5.080 -6.222 1.00 3.34 H new ATOM 0 HB2 ARG A 6 -3.184 4.883 -8.099 1.00 55.43 H new ATOM 0 HB3 ARG A 6 -4.167 6.122 -7.346 1.00 55.43 H new ATOM 0 HG2 ARG A 6 -2.449 7.810 -7.653 1.00 62.22 H new ATOM 0 HG3 ARG A 6 -1.250 6.610 -8.094 1.00 62.22 H new ATOM 0 HD2 ARG A 6 -2.648 6.094 -10.161 1.00 51.22 H new ATOM 0 HD3 ARG A 6 -3.667 7.456 -9.741 1.00 51.22 H new ATOM 0 HE ARG A 6 -1.425 8.804 -9.800 1.00 30.43 H new ATOM 0 HH11 ARG A 6 -2.171 6.059 -11.948 1.00 32.32 H new ATOM 0 HH12 ARG A 6 -1.104 6.653 -13.225 1.00 32.32 H new ATOM 0 HH21 ARG A 6 -0.020 9.454 -11.391 1.00 15.41 H new ATOM 0 HH22 ARG A 6 0.101 8.557 -12.908 1.00 15.41 H new ATOM 109 N SER A 7 -1.498 7.268 -5.039 1.00 4.15 N ATOM 110 CA SER A 7 -1.339 8.426 -4.183 1.00 12.34 C ATOM 111 C SER A 7 -1.605 9.715 -4.965 1.00 32.14 C ATOM 112 O SER A 7 -1.355 9.790 -6.164 1.00 30.22 O ATOM 113 CB SER A 7 0.086 8.439 -3.623 1.00 72.32 C ATOM 114 OG SER A 7 0.258 9.482 -2.696 1.00 3.33 O ATOM 0 H SER A 7 -0.667 7.053 -5.590 1.00 4.15 H new ATOM 0 HA SER A 7 -2.058 8.369 -3.366 1.00 12.34 H new ATOM 0 HB2 SER A 7 0.300 7.484 -3.144 1.00 72.32 H new ATOM 0 HB3 SER A 7 0.799 8.553 -4.439 1.00 72.32 H new ATOM 0 HG SER A 7 1.050 9.305 -2.147 1.00 3.33 H new ATOM 120 N GLU A 8 -2.147 10.711 -4.258 1.00 41.52 N ATOM 121 CA GLU A 8 -2.223 12.101 -4.729 1.00 13.35 C ATOM 122 C GLU A 8 -0.984 12.869 -4.215 1.00 63.10 C ATOM 123 O GLU A 8 -0.649 13.949 -4.711 1.00 24.24 O ATOM 124 CB GLU A 8 -3.532 12.795 -4.225 1.00 42.54 C ATOM 125 CG GLU A 8 -4.860 12.034 -4.501 1.00 23.22 C ATOM 126 CD GLU A 8 -5.188 10.945 -3.462 1.00 45.11 C ATOM 127 OE1 GLU A 8 -5.735 11.284 -2.393 1.00 24.24 O ATOM 128 OE2 GLU A 8 -4.864 9.754 -3.686 1.00 23.54 O ATOM 0 H GLU A 8 -2.551 10.575 -3.331 1.00 41.52 H new ATOM 0 HA GLU A 8 -2.242 12.107 -5.819 1.00 13.35 H new ATOM 0 HB2 GLU A 8 -3.444 12.953 -3.150 1.00 42.54 H new ATOM 0 HB3 GLU A 8 -3.598 13.780 -4.688 1.00 42.54 H new ATOM 0 HG2 GLU A 8 -5.679 12.753 -4.529 1.00 23.22 H new ATOM 0 HG3 GLU A 8 -4.805 11.575 -5.488 1.00 23.22 H new ATOM 135 N CYS A 9 -0.324 12.282 -3.206 1.00 40.34 N ATOM 136 CA CYS A 9 0.832 12.879 -2.534 1.00 61.03 C ATOM 137 C CYS A 9 2.092 12.818 -3.426 1.00 71.43 C ATOM 138 O CYS A 9 2.743 13.840 -3.657 1.00 11.14 O ATOM 139 CB CYS A 9 1.052 12.155 -1.193 1.00 13.25 C ATOM 140 SG CYS A 9 -0.451 12.026 -0.160 1.00 72.13 S ATOM 0 H CYS A 9 -0.583 11.369 -2.832 1.00 40.34 H new ATOM 0 HA CYS A 9 0.638 13.935 -2.344 1.00 61.03 H new ATOM 0 HB2 CYS A 9 1.431 11.152 -1.391 1.00 13.25 H new ATOM 0 HB3 CYS A 9 1.823 12.681 -0.630 1.00 13.25 H new ATOM 145 N THR A 10 2.399 11.622 -3.949 1.00 5.42 N ATOM 146 CA THR A 10 3.561 11.385 -4.828 1.00 12.14 C ATOM 147 C THR A 10 3.080 11.215 -6.267 1.00 10.52 C ATOM 148 O THR A 10 3.911 11.097 -7.181 1.00 42.43 O ATOM 149 CB THR A 10 4.354 10.107 -4.399 1.00 64.14 C ATOM 150 OG1 THR A 10 3.483 8.970 -4.413 1.00 3.35 O ATOM 151 CG2 THR A 10 4.980 10.254 -2.995 1.00 44.31 C ATOM 0 H THR A 10 1.845 10.783 -3.774 1.00 5.42 H new ATOM 0 HA THR A 10 4.227 12.244 -4.747 1.00 12.14 H new ATOM 0 HB THR A 10 5.166 9.971 -5.114 1.00 64.14 H new ATOM 0 HG1 THR A 10 3.242 8.731 -3.494 1.00 3.35 H new ATOM 0 HG21 THR A 10 5.520 9.342 -2.740 1.00 44.31 H new ATOM 0 HG22 THR A 10 5.670 11.098 -2.991 1.00 44.31 H new ATOM 0 HG23 THR A 10 4.192 10.426 -2.262 1.00 44.31 H new ATOM 159 N ASN A 11 1.729 11.121 -6.444 1.00 41.53 N ATOM 160 CA ASN A 11 1.082 11.001 -7.768 1.00 10.43 C ATOM 161 C ASN A 11 1.278 9.583 -8.386 1.00 5.34 C ATOM 162 O ASN A 11 0.632 9.249 -9.377 1.00 71.21 O ATOM 163 CB ASN A 11 1.566 12.163 -8.705 1.00 41.20 C ATOM 164 CG ASN A 11 1.121 12.057 -10.170 1.00 63.34 C ATOM 165 OD1 ASN A 11 1.818 11.480 -11.011 1.00 1.30 O ATOM 166 ND2 ASN A 11 -0.046 12.598 -10.493 1.00 61.12 N ATOM 0 H ASN A 11 1.067 11.127 -5.668 1.00 41.53 H new ATOM 0 HA ASN A 11 0.004 11.110 -7.647 1.00 10.43 H new ATOM 0 HB2 ASN A 11 1.203 13.108 -8.300 1.00 41.20 H new ATOM 0 HB3 ASN A 11 2.655 12.201 -8.676 1.00 41.20 H new ATOM 0 HD21 ASN A 11 -0.385 12.543 -11.453 1.00 61.12 H new ATOM 0 HD22 ASN A 11 -0.604 13.069 -9.781 1.00 61.12 H new ATOM 173 N LYS A 12 2.108 8.729 -7.755 1.00 14.45 N ATOM 174 CA LYS A 12 2.454 7.395 -8.281 1.00 25.14 C ATOM 175 C LYS A 12 1.458 6.343 -7.798 1.00 41.54 C ATOM 176 O LYS A 12 0.894 6.466 -6.705 1.00 50.13 O ATOM 177 CB LYS A 12 3.883 7.008 -7.843 1.00 14.42 C ATOM 178 CG LYS A 12 4.981 7.913 -8.435 1.00 2.21 C ATOM 179 CD LYS A 12 6.402 7.447 -8.047 1.00 2.40 C ATOM 180 CE LYS A 12 7.507 8.315 -8.666 1.00 54.51 C ATOM 181 NZ LYS A 12 8.869 7.839 -8.294 1.00 70.52 N ATOM 0 H LYS A 12 2.557 8.946 -6.865 1.00 14.45 H new ATOM 0 HA LYS A 12 2.410 7.435 -9.369 1.00 25.14 H new ATOM 0 HB2 LYS A 12 3.942 7.045 -6.755 1.00 14.42 H new ATOM 0 HB3 LYS A 12 4.077 5.977 -8.138 1.00 14.42 H new ATOM 0 HG2 LYS A 12 4.890 7.927 -9.521 1.00 2.21 H new ATOM 0 HG3 LYS A 12 4.830 8.936 -8.090 1.00 2.21 H new ATOM 0 HD2 LYS A 12 6.500 7.463 -6.962 1.00 2.40 H new ATOM 0 HD3 LYS A 12 6.539 6.413 -8.364 1.00 2.40 H new ATOM 0 HE2 LYS A 12 7.406 8.310 -9.751 1.00 54.51 H new ATOM 0 HE3 LYS A 12 7.382 9.347 -8.339 1.00 54.51 H new ATOM 0 HZ1 LYS A 12 9.584 8.454 -8.733 1.00 70.52 H new ATOM 0 HZ2 LYS A 12 8.976 7.868 -7.260 1.00 70.52 H new ATOM 0 HZ3 LYS A 12 8.999 6.863 -8.629 1.00 70.52 H new ATOM 195 N GLU A 13 1.258 5.315 -8.633 1.00 64.34 N ATOM 196 CA GLU A 13 0.436 4.145 -8.305 1.00 35.41 C ATOM 197 C GLU A 13 1.342 3.027 -7.744 1.00 21.23 C ATOM 198 O GLU A 13 2.390 2.715 -8.316 1.00 71.41 O ATOM 199 CB GLU A 13 -0.362 3.687 -9.561 1.00 72.21 C ATOM 200 CG GLU A 13 0.491 3.385 -10.811 1.00 44.42 C ATOM 201 CD GLU A 13 -0.361 3.125 -12.063 1.00 63.33 C ATOM 202 OE1 GLU A 13 -0.972 2.038 -12.160 1.00 74.21 O ATOM 203 OE2 GLU A 13 -0.451 4.012 -12.942 1.00 0.31 O ATOM 0 H GLU A 13 1.668 5.273 -9.566 1.00 64.34 H new ATOM 0 HA GLU A 13 -0.294 4.399 -7.537 1.00 35.41 H new ATOM 0 HB2 GLU A 13 -0.930 2.793 -9.304 1.00 72.21 H new ATOM 0 HB3 GLU A 13 -1.086 4.462 -9.814 1.00 72.21 H new ATOM 0 HG2 GLU A 13 1.160 4.224 -11.000 1.00 44.42 H new ATOM 0 HG3 GLU A 13 1.118 2.515 -10.616 1.00 44.42 H new ATOM 210 N PHE A 14 0.930 2.447 -6.613 1.00 23.12 N ATOM 211 CA PHE A 14 1.684 1.429 -5.869 1.00 41.30 C ATOM 212 C PHE A 14 0.888 0.118 -5.865 1.00 10.44 C ATOM 213 O PHE A 14 -0.337 0.133 -5.711 1.00 64.31 O ATOM 214 CB PHE A 14 1.916 1.890 -4.400 1.00 15.41 C ATOM 215 CG PHE A 14 2.589 3.249 -4.247 1.00 24.44 C ATOM 216 CD1 PHE A 14 3.972 3.378 -4.350 1.00 43.10 C ATOM 217 CD2 PHE A 14 1.840 4.396 -3.979 1.00 43.42 C ATOM 218 CE1 PHE A 14 4.582 4.604 -4.190 1.00 32.21 C ATOM 219 CE2 PHE A 14 2.452 5.619 -3.812 1.00 21.12 C ATOM 220 CZ PHE A 14 3.825 5.724 -3.920 1.00 74.14 C ATOM 0 H PHE A 14 0.038 2.678 -6.176 1.00 23.12 H new ATOM 0 HA PHE A 14 2.651 1.282 -6.350 1.00 41.30 H new ATOM 0 HB2 PHE A 14 0.954 1.919 -3.888 1.00 15.41 H new ATOM 0 HB3 PHE A 14 2.525 1.141 -3.893 1.00 15.41 H new ATOM 0 HD1 PHE A 14 4.574 2.506 -4.558 1.00 43.10 H new ATOM 0 HD2 PHE A 14 0.765 4.324 -3.901 1.00 43.42 H new ATOM 0 HE1 PHE A 14 5.655 4.687 -4.276 1.00 32.21 H new ATOM 0 HE2 PHE A 14 1.858 6.495 -3.597 1.00 21.12 H new ATOM 0 HZ PHE A 14 4.305 6.683 -3.793 1.00 74.14 H new ATOM 230 N THR A 15 1.582 -1.004 -6.048 1.00 23.55 N ATOM 231 CA THR A 15 0.999 -2.352 -5.939 1.00 22.21 C ATOM 232 C THR A 15 1.790 -3.153 -4.905 1.00 5.24 C ATOM 233 O THR A 15 2.998 -3.361 -5.085 1.00 53.55 O ATOM 234 CB THR A 15 1.012 -3.108 -7.302 1.00 14.52 C ATOM 235 OG1 THR A 15 2.333 -3.067 -7.879 1.00 44.13 O ATOM 236 CG2 THR A 15 -0.002 -2.522 -8.292 1.00 72.31 C ATOM 0 H THR A 15 2.576 -1.009 -6.279 1.00 23.55 H new ATOM 0 HA THR A 15 -0.041 -2.246 -5.632 1.00 22.21 H new ATOM 0 HB THR A 15 0.728 -4.142 -7.104 1.00 14.52 H new ATOM 0 HG1 THR A 15 3.000 -3.002 -7.164 1.00 44.13 H new ATOM 0 HG21 THR A 15 0.040 -3.078 -9.228 1.00 72.31 H new ATOM 0 HG22 THR A 15 -1.005 -2.595 -7.872 1.00 72.31 H new ATOM 0 HG23 THR A 15 0.237 -1.475 -8.481 1.00 72.31 H new ATOM 244 N VAL A 16 1.130 -3.570 -3.816 1.00 65.43 N ATOM 245 CA VAL A 16 1.790 -4.335 -2.751 1.00 44.33 C ATOM 246 C VAL A 16 1.463 -5.844 -2.891 1.00 74.43 C ATOM 247 O VAL A 16 0.303 -6.272 -2.800 1.00 40.11 O ATOM 248 CB VAL A 16 1.439 -3.751 -1.330 1.00 55.12 C ATOM 249 CG1 VAL A 16 -0.034 -3.976 -0.919 1.00 3.45 C ATOM 250 CG2 VAL A 16 2.411 -4.280 -0.263 1.00 24.24 C ATOM 0 H VAL A 16 0.140 -3.390 -3.650 1.00 65.43 H new ATOM 0 HA VAL A 16 2.870 -4.235 -2.856 1.00 44.33 H new ATOM 0 HB VAL A 16 1.562 -2.670 -1.403 1.00 55.12 H new ATOM 0 HG11 VAL A 16 -0.205 -3.549 0.069 1.00 3.45 H new ATOM 0 HG12 VAL A 16 -0.691 -3.493 -1.642 1.00 3.45 H new ATOM 0 HG13 VAL A 16 -0.246 -5.045 -0.894 1.00 3.45 H new ATOM 0 HG21 VAL A 16 2.147 -3.862 0.709 1.00 24.24 H new ATOM 0 HG22 VAL A 16 2.347 -5.367 -0.220 1.00 24.24 H new ATOM 0 HG23 VAL A 16 3.429 -3.986 -0.520 1.00 24.24 H new ATOM 260 N CYS A 17 2.510 -6.637 -3.168 1.00 53.23 N ATOM 261 CA CYS A 17 2.390 -8.070 -3.461 1.00 32.42 C ATOM 262 C CYS A 17 2.732 -8.912 -2.225 1.00 15.04 C ATOM 263 O CYS A 17 3.873 -9.342 -2.036 1.00 21.32 O ATOM 264 CB CYS A 17 3.271 -8.437 -4.677 1.00 74.41 C ATOM 265 SG CYS A 17 2.824 -7.524 -6.191 1.00 13.11 S ATOM 0 H CYS A 17 3.471 -6.297 -3.195 1.00 53.23 H new ATOM 0 HA CYS A 17 1.355 -8.295 -3.720 1.00 32.42 H new ATOM 0 HB2 CYS A 17 4.315 -8.237 -4.435 1.00 74.41 H new ATOM 0 HB3 CYS A 17 3.188 -9.507 -4.868 1.00 74.41 H new ATOM 270 N ARG A 18 1.719 -9.083 -1.357 1.00 13.50 N ATOM 271 CA ARG A 18 1.783 -9.949 -0.158 1.00 54.35 C ATOM 272 C ARG A 18 0.898 -11.196 -0.383 1.00 61.23 C ATOM 273 O ARG A 18 -0.187 -11.068 -0.976 1.00 14.05 O ATOM 274 CB ARG A 18 1.331 -9.161 1.119 1.00 12.34 C ATOM 275 CG ARG A 18 2.459 -8.407 1.880 1.00 23.33 C ATOM 276 CD ARG A 18 3.354 -7.540 0.991 1.00 14.23 C ATOM 277 NE ARG A 18 4.355 -6.796 1.771 1.00 72.02 N ATOM 278 CZ ARG A 18 5.453 -6.215 1.264 1.00 3.32 C ATOM 279 NH1 ARG A 18 5.728 -6.274 -0.037 1.00 14.23 N ATOM 280 NH2 ARG A 18 6.259 -5.546 2.058 1.00 42.04 N ATOM 0 H ARG A 18 0.818 -8.618 -1.467 1.00 13.50 H new ATOM 0 HA ARG A 18 2.813 -10.269 0.002 1.00 54.35 H new ATOM 0 HB2 ARG A 18 0.569 -8.438 0.827 1.00 12.34 H new ATOM 0 HB3 ARG A 18 0.859 -9.862 1.808 1.00 12.34 H new ATOM 0 HG2 ARG A 18 2.005 -7.775 2.644 1.00 23.33 H new ATOM 0 HG3 ARG A 18 3.081 -9.137 2.398 1.00 23.33 H new ATOM 0 HD2 ARG A 18 3.860 -8.172 0.261 1.00 14.23 H new ATOM 0 HD3 ARG A 18 2.737 -6.838 0.431 1.00 14.23 H new ATOM 0 HE ARG A 18 4.202 -6.715 2.776 1.00 72.02 H new ATOM 0 HH11 ARG A 18 5.098 -6.768 -0.669 1.00 14.23 H new ATOM 0 HH12 ARG A 18 6.568 -5.825 -0.402 1.00 14.23 H new ATOM 0 HH21 ARG A 18 6.048 -5.471 3.053 1.00 42.04 H new ATOM 0 HH22 ARG A 18 7.095 -5.102 1.679 1.00 42.04 H new ATOM 294 N PRO A 19 1.325 -12.421 0.096 1.00 12.31 N ATOM 295 CA PRO A 19 0.571 -13.681 -0.155 1.00 31.31 C ATOM 296 C PRO A 19 -0.797 -13.674 0.553 1.00 14.40 C ATOM 297 O PRO A 19 -1.789 -14.200 0.031 1.00 74.44 O ATOM 298 CB PRO A 19 1.512 -14.785 0.397 1.00 31.04 C ATOM 299 CG PRO A 19 2.347 -14.094 1.437 1.00 74.25 C ATOM 300 CD PRO A 19 2.541 -12.672 0.934 1.00 25.35 C ATOM 0 HA PRO A 19 0.331 -13.830 -1.208 1.00 31.31 H new ATOM 0 HB2 PRO A 19 0.944 -15.609 0.829 1.00 31.04 H new ATOM 0 HB3 PRO A 19 2.133 -15.206 -0.393 1.00 31.04 H new ATOM 0 HG2 PRO A 19 1.849 -14.101 2.407 1.00 74.25 H new ATOM 0 HG3 PRO A 19 3.305 -14.597 1.567 1.00 74.25 H new ATOM 0 HD2 PRO A 19 2.612 -11.962 1.758 1.00 25.35 H new ATOM 0 HD3 PRO A 19 3.456 -12.575 0.350 1.00 25.35 H new ATOM 308 N ASN A 20 -0.832 -13.047 1.728 1.00 53.23 N ATOM 309 CA ASN A 20 -2.049 -12.874 2.524 1.00 40.31 C ATOM 310 C ASN A 20 -2.405 -11.370 2.602 1.00 41.12 C ATOM 311 O ASN A 20 -1.537 -10.541 2.943 1.00 13.50 O ATOM 312 CB ASN A 20 -1.885 -13.488 3.947 1.00 33.14 C ATOM 313 CG ASN A 20 -0.683 -12.964 4.746 1.00 21.41 C ATOM 314 OD1 ASN A 20 0.356 -12.621 4.185 1.00 23.04 O ATOM 315 ND2 ASN A 20 -0.808 -12.912 6.066 1.00 20.33 N ATOM 0 H ASN A 20 -0.004 -12.638 2.161 1.00 53.23 H new ATOM 0 HA ASN A 20 -2.867 -13.406 2.038 1.00 40.31 H new ATOM 0 HB2 ASN A 20 -2.794 -13.293 4.517 1.00 33.14 H new ATOM 0 HB3 ASN A 20 -1.794 -14.570 3.851 1.00 33.14 H new ATOM 0 HD21 ASN A 20 -0.032 -12.582 6.639 1.00 20.33 H new ATOM 0 HD22 ASN A 20 -1.681 -13.202 6.507 1.00 20.33 H new ATOM 322 N PRO A 21 -3.674 -10.986 2.239 1.00 41.23 N ATOM 323 CA PRO A 21 -4.209 -9.605 2.453 1.00 10.24 C ATOM 324 C PRO A 21 -4.102 -9.082 3.917 1.00 34.30 C ATOM 325 O PRO A 21 -4.294 -7.889 4.161 1.00 5.42 O ATOM 326 CB PRO A 21 -5.685 -9.732 2.020 1.00 40.40 C ATOM 327 CG PRO A 21 -5.687 -10.840 1.008 1.00 21.40 C ATOM 328 CD PRO A 21 -4.665 -11.838 1.509 1.00 70.43 C ATOM 0 HA PRO A 21 -3.630 -8.874 1.889 1.00 10.24 H new ATOM 0 HB2 PRO A 21 -6.328 -9.968 2.868 1.00 40.40 H new ATOM 0 HB3 PRO A 21 -6.054 -8.801 1.590 1.00 40.40 H new ATOM 0 HG2 PRO A 21 -6.674 -11.295 0.925 1.00 21.40 H new ATOM 0 HG3 PRO A 21 -5.423 -10.469 0.018 1.00 21.40 H new ATOM 0 HD2 PRO A 21 -5.118 -12.580 2.166 1.00 70.43 H new ATOM 0 HD3 PRO A 21 -4.199 -12.382 0.687 1.00 70.43 H new ATOM 336 N GLU A 22 -3.824 -9.995 4.878 1.00 61.54 N ATOM 337 CA GLU A 22 -3.579 -9.654 6.293 1.00 4.12 C ATOM 338 C GLU A 22 -2.376 -8.710 6.432 1.00 15.14 C ATOM 339 O GLU A 22 -2.442 -7.697 7.154 1.00 53.01 O ATOM 340 CB GLU A 22 -3.380 -10.945 7.136 1.00 43.33 C ATOM 341 CG GLU A 22 -3.196 -10.679 8.637 1.00 24.42 C ATOM 342 CD GLU A 22 -3.066 -11.957 9.477 1.00 54.12 C ATOM 343 OE1 GLU A 22 -4.106 -12.512 9.902 1.00 3.31 O ATOM 344 OE2 GLU A 22 -1.932 -12.428 9.693 1.00 4.43 O ATOM 0 H GLU A 22 -3.764 -10.995 4.688 1.00 61.54 H new ATOM 0 HA GLU A 22 -4.454 -9.129 6.676 1.00 4.12 H new ATOM 0 HB2 GLU A 22 -4.242 -11.597 6.994 1.00 43.33 H new ATOM 0 HB3 GLU A 22 -2.509 -11.482 6.762 1.00 43.33 H new ATOM 0 HG2 GLU A 22 -2.306 -10.067 8.782 1.00 24.42 H new ATOM 0 HG3 GLU A 22 -4.044 -10.100 9.001 1.00 24.42 H new ATOM 351 N GLU A 23 -1.295 -9.041 5.719 1.00 31.43 N ATOM 352 CA GLU A 23 -0.092 -8.215 5.679 1.00 4.40 C ATOM 353 C GLU A 23 -0.342 -6.930 4.864 1.00 13.24 C ATOM 354 O GLU A 23 0.207 -5.880 5.194 1.00 10.42 O ATOM 355 CB GLU A 23 1.087 -9.013 5.089 1.00 44.44 C ATOM 356 CG GLU A 23 1.537 -10.226 5.925 1.00 2.54 C ATOM 357 CD GLU A 23 2.042 -9.838 7.325 1.00 64.23 C ATOM 358 OE1 GLU A 23 3.174 -9.322 7.424 1.00 42.11 O ATOM 359 OE2 GLU A 23 1.312 -10.036 8.325 1.00 43.50 O ATOM 0 H GLU A 23 -1.233 -9.889 5.155 1.00 31.43 H new ATOM 0 HA GLU A 23 0.163 -7.926 6.699 1.00 4.40 H new ATOM 0 HB2 GLU A 23 0.809 -9.360 4.094 1.00 44.44 H new ATOM 0 HB3 GLU A 23 1.936 -8.340 4.967 1.00 44.44 H new ATOM 0 HG2 GLU A 23 0.703 -10.920 6.025 1.00 2.54 H new ATOM 0 HG3 GLU A 23 2.329 -10.753 5.393 1.00 2.54 H new ATOM 366 N VAL A 24 -1.178 -7.019 3.802 1.00 25.31 N ATOM 367 CA VAL A 24 -1.562 -5.848 2.975 1.00 35.33 C ATOM 368 C VAL A 24 -2.247 -4.748 3.827 1.00 65.32 C ATOM 369 O VAL A 24 -2.046 -3.564 3.574 1.00 23.52 O ATOM 370 CB VAL A 24 -2.508 -6.274 1.787 1.00 74.22 C ATOM 371 CG1 VAL A 24 -3.176 -5.064 1.100 1.00 43.44 C ATOM 372 CG2 VAL A 24 -1.731 -7.107 0.749 1.00 65.33 C ATOM 0 H VAL A 24 -1.602 -7.895 3.496 1.00 25.31 H new ATOM 0 HA VAL A 24 -0.642 -5.437 2.560 1.00 35.33 H new ATOM 0 HB VAL A 24 -3.303 -6.882 2.220 1.00 74.22 H new ATOM 0 HG11 VAL A 24 -3.816 -5.413 0.290 1.00 43.44 H new ATOM 0 HG12 VAL A 24 -3.777 -4.518 1.828 1.00 43.44 H new ATOM 0 HG13 VAL A 24 -2.407 -4.405 0.697 1.00 43.44 H new ATOM 0 HG21 VAL A 24 -2.400 -7.392 -0.063 1.00 65.33 H new ATOM 0 HG22 VAL A 24 -0.907 -6.515 0.350 1.00 65.33 H new ATOM 0 HG23 VAL A 24 -1.335 -8.004 1.225 1.00 65.33 H new ATOM 382 N GLU A 25 -3.047 -5.162 4.828 1.00 72.53 N ATOM 383 CA GLU A 25 -3.715 -4.234 5.783 1.00 12.13 C ATOM 384 C GLU A 25 -2.684 -3.358 6.510 1.00 35.10 C ATOM 385 O GLU A 25 -2.928 -2.172 6.773 1.00 51.42 O ATOM 386 CB GLU A 25 -4.575 -5.033 6.804 1.00 41.14 C ATOM 387 CG GLU A 25 -5.748 -5.784 6.160 1.00 62.24 C ATOM 388 CD GLU A 25 -6.513 -6.676 7.142 1.00 32.22 C ATOM 389 OE1 GLU A 25 -7.334 -6.161 7.923 1.00 10.45 O ATOM 390 OE2 GLU A 25 -6.296 -7.897 7.148 1.00 74.11 O ATOM 0 H GLU A 25 -3.253 -6.145 5.004 1.00 72.53 H new ATOM 0 HA GLU A 25 -4.373 -3.576 5.215 1.00 12.13 H new ATOM 0 HB2 GLU A 25 -3.937 -5.748 7.323 1.00 41.14 H new ATOM 0 HB3 GLU A 25 -4.963 -4.346 7.557 1.00 41.14 H new ATOM 0 HG2 GLU A 25 -6.438 -5.061 5.725 1.00 62.24 H new ATOM 0 HG3 GLU A 25 -5.371 -6.397 5.341 1.00 62.24 H new ATOM 397 N LYS A 26 -1.528 -3.961 6.801 1.00 75.13 N ATOM 398 CA LYS A 26 -0.391 -3.279 7.423 1.00 3.02 C ATOM 399 C LYS A 26 0.309 -2.359 6.415 1.00 52.44 C ATOM 400 O LYS A 26 0.521 -1.177 6.685 1.00 45.51 O ATOM 401 CB LYS A 26 0.608 -4.320 7.966 1.00 55.40 C ATOM 402 CG LYS A 26 -0.002 -5.298 8.983 1.00 71.32 C ATOM 403 CD LYS A 26 1.011 -6.379 9.429 1.00 5.25 C ATOM 404 CE LYS A 26 0.403 -7.393 10.401 1.00 54.34 C ATOM 405 NZ LYS A 26 1.395 -8.423 10.828 1.00 12.21 N ATOM 0 H LYS A 26 -1.354 -4.948 6.609 1.00 75.13 H new ATOM 0 HA LYS A 26 -0.761 -2.668 8.246 1.00 3.02 H new ATOM 0 HB2 LYS A 26 1.016 -4.888 7.130 1.00 55.40 H new ATOM 0 HB3 LYS A 26 1.443 -3.798 8.434 1.00 55.40 H new ATOM 0 HG2 LYS A 26 -0.348 -4.744 9.856 1.00 71.32 H new ATOM 0 HG3 LYS A 26 -0.876 -5.779 8.544 1.00 71.32 H new ATOM 0 HD2 LYS A 26 1.386 -6.904 8.551 1.00 5.25 H new ATOM 0 HD3 LYS A 26 1.866 -5.897 9.902 1.00 5.25 H new ATOM 0 HE2 LYS A 26 0.022 -6.871 11.279 1.00 54.34 H new ATOM 0 HE3 LYS A 26 -0.448 -7.883 9.928 1.00 54.34 H new ATOM 0 HZ1 LYS A 26 1.057 -8.894 11.692 1.00 12.21 H new ATOM 0 HZ2 LYS A 26 1.511 -9.128 10.072 1.00 12.21 H new ATOM 0 HZ3 LYS A 26 2.310 -7.966 11.018 1.00 12.21 H new ATOM 419 N GLU A 27 0.654 -2.919 5.243 1.00 13.41 N ATOM 420 CA GLU A 27 1.485 -2.232 4.241 1.00 31.44 C ATOM 421 C GLU A 27 0.763 -1.007 3.655 1.00 33.50 C ATOM 422 O GLU A 27 1.328 0.071 3.605 1.00 71.22 O ATOM 423 CB GLU A 27 1.877 -3.201 3.102 1.00 22.41 C ATOM 424 CG GLU A 27 2.532 -4.525 3.554 1.00 13.22 C ATOM 425 CD GLU A 27 3.717 -4.349 4.524 1.00 3.44 C ATOM 426 OE1 GLU A 27 4.847 -4.073 4.066 1.00 4.24 O ATOM 427 OE2 GLU A 27 3.520 -4.498 5.756 1.00 11.12 O ATOM 0 H GLU A 27 0.366 -3.857 4.965 1.00 13.41 H new ATOM 0 HA GLU A 27 2.388 -1.888 4.746 1.00 31.44 H new ATOM 0 HB2 GLU A 27 0.983 -3.436 2.524 1.00 22.41 H new ATOM 0 HB3 GLU A 27 2.564 -2.686 2.430 1.00 22.41 H new ATOM 0 HG2 GLU A 27 1.775 -5.146 4.033 1.00 13.22 H new ATOM 0 HG3 GLU A 27 2.877 -5.066 2.672 1.00 13.22 H new ATOM 434 N ALA A 28 -0.497 -1.203 3.242 1.00 70.31 N ATOM 435 CA ALA A 28 -1.329 -0.177 2.589 1.00 71.54 C ATOM 436 C ALA A 28 -1.445 1.094 3.442 1.00 35.41 C ATOM 437 O ALA A 28 -1.336 2.204 2.913 1.00 42.34 O ATOM 438 CB ALA A 28 -2.724 -0.746 2.236 1.00 73.23 C ATOM 0 H ALA A 28 -0.978 -2.096 3.354 1.00 70.31 H new ATOM 0 HA ALA A 28 -0.832 0.107 1.661 1.00 71.54 H new ATOM 0 HB1 ALA A 28 -3.322 0.028 1.755 1.00 73.23 H new ATOM 0 HB2 ALA A 28 -2.611 -1.591 1.557 1.00 73.23 H new ATOM 0 HB3 ALA A 28 -3.223 -1.076 3.147 1.00 73.23 H new ATOM 444 N ARG A 29 -1.642 0.935 4.765 1.00 53.40 N ATOM 445 CA ARG A 29 -1.758 2.089 5.667 1.00 12.04 C ATOM 446 C ARG A 29 -0.381 2.748 5.904 1.00 1.42 C ATOM 447 O ARG A 29 -0.229 3.947 5.660 1.00 53.23 O ATOM 448 CB ARG A 29 -2.450 1.708 7.013 1.00 31.11 C ATOM 449 CG ARG A 29 -1.705 0.684 7.915 1.00 71.41 C ATOM 450 CD ARG A 29 -2.396 0.451 9.267 1.00 63.13 C ATOM 451 NE ARG A 29 -1.701 -0.552 10.100 1.00 51.52 N ATOM 452 CZ ARG A 29 -2.225 -1.150 11.187 1.00 24.34 C ATOM 453 NH1 ARG A 29 -3.464 -0.864 11.587 1.00 3.12 N ATOM 454 NH2 ARG A 29 -1.506 -2.032 11.870 1.00 62.52 N ATOM 0 H ARG A 29 -1.723 0.028 5.225 1.00 53.40 H new ATOM 0 HA ARG A 29 -2.399 2.823 5.178 1.00 12.04 H new ATOM 0 HB2 ARG A 29 -2.602 2.621 7.588 1.00 31.11 H new ATOM 0 HB3 ARG A 29 -3.438 1.307 6.786 1.00 31.11 H new ATOM 0 HG2 ARG A 29 -1.626 -0.266 7.386 1.00 71.41 H new ATOM 0 HG3 ARG A 29 -0.688 1.036 8.090 1.00 71.41 H new ATOM 0 HD2 ARG A 29 -2.448 1.394 9.810 1.00 63.13 H new ATOM 0 HD3 ARG A 29 -3.422 0.125 9.094 1.00 63.13 H new ATOM 0 HE ARG A 29 -0.752 -0.811 9.831 1.00 51.52 H new ATOM 0 HH11 ARG A 29 -4.024 -0.187 11.069 1.00 3.12 H new ATOM 0 HH12 ARG A 29 -3.852 -1.322 12.412 1.00 3.12 H new ATOM 0 HH21 ARG A 29 -0.557 -2.257 11.572 1.00 62.52 H new ATOM 0 HH22 ARG A 29 -1.903 -2.485 12.693 1.00 62.52 H new ATOM 468 N ARG A 30 0.624 1.945 6.304 1.00 42.40 N ATOM 469 CA ARG A 30 1.933 2.455 6.739 1.00 2.31 C ATOM 470 C ARG A 30 2.669 3.155 5.591 1.00 41.23 C ATOM 471 O ARG A 30 3.280 4.214 5.791 1.00 22.32 O ATOM 472 CB ARG A 30 2.810 1.308 7.292 1.00 51.21 C ATOM 473 CG ARG A 30 2.268 0.590 8.549 1.00 73.14 C ATOM 474 CD ARG A 30 2.239 1.443 9.832 1.00 22.22 C ATOM 475 NE ARG A 30 1.058 2.324 9.936 1.00 1.11 N ATOM 476 CZ ARG A 30 0.190 2.330 10.967 1.00 22.42 C ATOM 477 NH1 ARG A 30 0.337 1.505 12.007 1.00 64.03 N ATOM 478 NH2 ARG A 30 -0.806 3.187 10.965 1.00 62.41 N ATOM 0 H ARG A 30 0.549 0.928 6.334 1.00 42.40 H new ATOM 0 HA ARG A 30 1.752 3.183 7.530 1.00 2.31 H new ATOM 0 HB2 ARG A 30 2.945 0.567 6.504 1.00 51.21 H new ATOM 0 HB3 ARG A 30 3.796 1.710 7.524 1.00 51.21 H new ATOM 0 HG2 ARG A 30 1.256 0.242 8.341 1.00 73.14 H new ATOM 0 HG3 ARG A 30 2.878 -0.294 8.734 1.00 73.14 H new ATOM 0 HD2 ARG A 30 2.264 0.781 10.698 1.00 22.22 H new ATOM 0 HD3 ARG A 30 3.141 2.054 9.871 1.00 22.22 H new ATOM 0 HE ARG A 30 0.887 2.976 9.171 1.00 1.11 H new ATOM 0 HH11 ARG A 30 1.120 0.851 12.033 1.00 64.03 H new ATOM 0 HH12 ARG A 30 -0.333 1.529 12.775 1.00 64.03 H new ATOM 0 HH21 ARG A 30 -0.916 3.839 10.188 1.00 62.41 H new ATOM 0 HH22 ARG A 30 -1.469 3.200 11.740 1.00 62.41 H new ATOM 492 N THR A 31 2.610 2.535 4.397 1.00 13.33 N ATOM 493 CA THR A 31 3.212 3.075 3.179 1.00 12.24 C ATOM 494 C THR A 31 2.601 4.435 2.848 1.00 4.44 C ATOM 495 O THR A 31 3.318 5.415 2.775 1.00 30.53 O ATOM 496 CB THR A 31 3.047 2.095 1.968 1.00 60.42 C ATOM 497 OG1 THR A 31 3.688 0.853 2.291 1.00 44.53 O ATOM 498 CG2 THR A 31 3.634 2.652 0.651 1.00 35.34 C ATOM 0 H THR A 31 2.139 1.641 4.257 1.00 13.33 H new ATOM 0 HA THR A 31 4.280 3.197 3.361 1.00 12.24 H new ATOM 0 HB THR A 31 1.979 1.957 1.800 1.00 60.42 H new ATOM 0 HG1 THR A 31 3.066 0.284 2.790 1.00 44.53 H new ATOM 0 HG21 THR A 31 3.488 1.926 -0.148 1.00 35.34 H new ATOM 0 HG22 THR A 31 3.129 3.583 0.393 1.00 35.34 H new ATOM 0 HG23 THR A 31 4.700 2.841 0.779 1.00 35.34 H new ATOM 506 N LYS A 32 1.263 4.488 2.746 1.00 63.03 N ATOM 507 CA LYS A 32 0.529 5.689 2.302 1.00 5.23 C ATOM 508 C LYS A 32 0.676 6.883 3.265 1.00 65.04 C ATOM 509 O LYS A 32 0.604 8.036 2.835 1.00 41.00 O ATOM 510 CB LYS A 32 -0.965 5.358 2.057 1.00 63.40 C ATOM 511 CG LYS A 32 -1.215 4.511 0.794 1.00 63.24 C ATOM 512 CD LYS A 32 -0.728 5.189 -0.524 1.00 55.24 C ATOM 513 CE LYS A 32 -1.552 6.425 -0.928 1.00 22.30 C ATOM 514 NZ LYS A 32 -1.293 7.616 -0.066 1.00 34.30 N ATOM 0 H LYS A 32 0.657 3.699 2.969 1.00 63.03 H new ATOM 0 HA LYS A 32 0.984 5.998 1.361 1.00 5.23 H new ATOM 0 HB2 LYS A 32 -1.356 4.825 2.924 1.00 63.40 H new ATOM 0 HB3 LYS A 32 -1.525 6.289 1.975 1.00 63.40 H new ATOM 0 HG2 LYS A 32 -0.711 3.551 0.906 1.00 63.24 H new ATOM 0 HG3 LYS A 32 -2.282 4.303 0.712 1.00 63.24 H new ATOM 0 HD2 LYS A 32 0.315 5.482 -0.407 1.00 55.24 H new ATOM 0 HD3 LYS A 32 -0.765 4.459 -1.332 1.00 55.24 H new ATOM 0 HE2 LYS A 32 -1.328 6.679 -1.964 1.00 22.30 H new ATOM 0 HE3 LYS A 32 -2.612 6.177 -0.883 1.00 22.30 H new ATOM 0 HZ1 LYS A 32 -1.349 8.480 -0.642 1.00 34.30 H new ATOM 0 HZ2 LYS A 32 -2.005 7.658 0.691 1.00 34.30 H new ATOM 0 HZ3 LYS A 32 -0.345 7.541 0.354 1.00 34.30 H new ATOM 528 N GLU A 33 0.832 6.603 4.565 1.00 34.31 N ATOM 529 CA GLU A 33 1.079 7.648 5.585 1.00 24.40 C ATOM 530 C GLU A 33 2.519 8.200 5.459 1.00 72.12 C ATOM 531 O GLU A 33 2.735 9.415 5.556 1.00 32.42 O ATOM 532 CB GLU A 33 0.801 7.071 6.998 1.00 60.32 C ATOM 533 CG GLU A 33 -0.672 6.661 7.205 1.00 22.51 C ATOM 534 CD GLU A 33 -0.897 5.841 8.482 1.00 34.31 C ATOM 535 OE1 GLU A 33 -0.417 4.691 8.538 1.00 22.32 O ATOM 536 OE2 GLU A 33 -1.545 6.331 9.437 1.00 14.51 O ATOM 0 H GLU A 33 0.792 5.657 4.944 1.00 34.31 H new ATOM 0 HA GLU A 33 0.400 8.485 5.422 1.00 24.40 H new ATOM 0 HB2 GLU A 33 1.440 6.203 7.162 1.00 60.32 H new ATOM 0 HB3 GLU A 33 1.074 7.814 7.748 1.00 60.32 H new ATOM 0 HG2 GLU A 33 -1.290 7.558 7.243 1.00 22.51 H new ATOM 0 HG3 GLU A 33 -1.005 6.081 6.345 1.00 22.51 H new ATOM 543 N GLU A 34 3.486 7.294 5.172 1.00 63.12 N ATOM 544 CA GLU A 34 4.929 7.625 5.125 1.00 72.23 C ATOM 545 C GLU A 34 5.345 8.321 3.811 1.00 13.52 C ATOM 546 O GLU A 34 6.076 9.310 3.850 1.00 5.24 O ATOM 547 CB GLU A 34 5.795 6.362 5.382 1.00 11.41 C ATOM 548 CG GLU A 34 7.321 6.622 5.343 1.00 4.34 C ATOM 549 CD GLU A 34 8.148 5.495 5.971 1.00 53.20 C ATOM 550 OE1 GLU A 34 8.482 4.519 5.270 1.00 72.21 O ATOM 551 OE2 GLU A 34 8.446 5.572 7.179 1.00 2.52 O ATOM 0 H GLU A 34 3.286 6.315 4.967 1.00 63.12 H new ATOM 0 HA GLU A 34 5.109 8.343 5.925 1.00 72.23 H new ATOM 0 HB2 GLU A 34 5.533 5.947 6.355 1.00 11.41 H new ATOM 0 HB3 GLU A 34 5.547 5.607 4.636 1.00 11.41 H new ATOM 0 HG2 GLU A 34 7.632 6.757 4.307 1.00 4.34 H new ATOM 0 HG3 GLU A 34 7.536 7.554 5.865 1.00 4.34 H new ATOM 558 N GLU A 35 4.884 7.825 2.655 1.00 25.22 N ATOM 559 CA GLU A 35 5.242 8.411 1.343 1.00 41.11 C ATOM 560 C GLU A 35 4.539 9.767 1.125 1.00 53.44 C ATOM 561 O GLU A 35 4.985 10.580 0.313 1.00 62.51 O ATOM 562 CB GLU A 35 4.982 7.397 0.188 1.00 22.32 C ATOM 563 CG GLU A 35 3.545 6.835 0.032 1.00 54.51 C ATOM 564 CD GLU A 35 2.555 7.844 -0.571 1.00 54.21 C ATOM 565 OE1 GLU A 35 2.757 8.249 -1.712 1.00 12.11 O ATOM 566 OE2 GLU A 35 1.577 8.243 0.094 1.00 24.32 O ATOM 0 H GLU A 35 4.262 7.019 2.595 1.00 25.22 H new ATOM 0 HA GLU A 35 6.312 8.618 1.338 1.00 41.11 H new ATOM 0 HB2 GLU A 35 5.257 7.879 -0.750 1.00 22.32 H new ATOM 0 HB3 GLU A 35 5.659 6.554 0.323 1.00 22.32 H new ATOM 0 HG2 GLU A 35 3.577 5.947 -0.600 1.00 54.51 H new ATOM 0 HG3 GLU A 35 3.179 6.518 1.009 1.00 54.51 H new ATOM 573 N CYS A 36 3.456 10.011 1.883 1.00 3.20 N ATOM 574 CA CYS A 36 2.726 11.281 1.829 1.00 65.33 C ATOM 575 C CYS A 36 3.393 12.355 2.708 1.00 63.11 C ATOM 576 O CYS A 36 3.046 13.534 2.608 1.00 63.52 O ATOM 577 CB CYS A 36 1.244 11.070 2.206 1.00 33.54 C ATOM 578 SG CYS A 36 0.158 12.462 1.734 1.00 35.34 S ATOM 0 H CYS A 36 3.068 9.337 2.543 1.00 3.20 H new ATOM 0 HA CYS A 36 2.761 11.649 0.804 1.00 65.33 H new ATOM 0 HB2 CYS A 36 0.883 10.160 1.726 1.00 33.54 H new ATOM 0 HB3 CYS A 36 1.171 10.913 3.282 1.00 33.54 H new ATOM 583 N ARG A 37 4.347 11.937 3.568 1.00 43.31 N ATOM 584 CA ARG A 37 5.225 12.868 4.303 1.00 25.42 C ATOM 585 C ARG A 37 6.650 12.760 3.742 1.00 42.33 C ATOM 586 O ARG A 37 6.936 11.887 2.909 1.00 72.52 O ATOM 587 CB ARG A 37 5.159 12.593 5.842 1.00 41.03 C ATOM 588 CG ARG A 37 5.687 11.203 6.325 1.00 52.11 C ATOM 589 CD ARG A 37 7.203 11.160 6.623 1.00 61.03 C ATOM 590 NE ARG A 37 7.707 9.827 6.987 1.00 65.02 N ATOM 591 CZ ARG A 37 8.997 9.551 7.264 1.00 31.52 C ATOM 592 NH1 ARG A 37 9.941 10.496 7.210 1.00 65.13 N ATOM 593 NH2 ARG A 37 9.352 8.328 7.581 1.00 3.41 N ATOM 0 H ARG A 37 4.528 10.954 3.770 1.00 43.31 H new ATOM 0 HA ARG A 37 4.885 13.894 4.163 1.00 25.42 H new ATOM 0 HB2 ARG A 37 5.728 13.370 6.352 1.00 41.03 H new ATOM 0 HB3 ARG A 37 4.122 12.694 6.163 1.00 41.03 H new ATOM 0 HG2 ARG A 37 5.145 10.916 7.226 1.00 52.11 H new ATOM 0 HG3 ARG A 37 5.458 10.457 5.564 1.00 52.11 H new ATOM 0 HD2 ARG A 37 7.745 11.514 5.746 1.00 61.03 H new ATOM 0 HD3 ARG A 37 7.422 11.854 7.435 1.00 61.03 H new ATOM 0 HE ARG A 37 7.036 9.060 7.033 1.00 65.02 H new ATOM 0 HH11 ARG A 37 9.692 11.452 6.955 1.00 65.13 H new ATOM 0 HH12 ARG A 37 10.910 10.261 7.424 1.00 65.13 H new ATOM 0 HH21 ARG A 37 8.652 7.587 7.618 1.00 3.41 H new ATOM 0 HH22 ARG A 37 10.328 8.118 7.791 1.00 3.41 H new ATOM 607 N LYS A 38 7.550 13.646 4.192 1.00 72.22 N ATOM 608 CA LYS A 38 8.961 13.654 3.738 1.00 52.01 C ATOM 609 C LYS A 38 9.889 12.924 4.761 1.00 73.42 C ATOM 610 O LYS A 38 10.667 12.032 4.349 1.00 70.45 O ATOM 611 CB LYS A 38 9.428 15.109 3.400 1.00 51.01 C ATOM 612 CG LYS A 38 9.111 16.201 4.467 1.00 73.43 C ATOM 613 CD LYS A 38 10.175 16.317 5.582 1.00 74.20 C ATOM 614 CE LYS A 38 9.755 17.280 6.698 1.00 23.23 C ATOM 615 NZ LYS A 38 9.602 18.688 6.235 1.00 4.53 N ATOM 616 OXT LYS A 38 9.779 13.182 5.977 1.00 37.54 O ATOM 0 H LYS A 38 7.331 14.373 4.874 1.00 72.22 H new ATOM 0 HA LYS A 38 9.035 13.085 2.811 1.00 52.01 H new ATOM 0 HB2 LYS A 38 10.505 15.093 3.236 1.00 51.01 H new ATOM 0 HB3 LYS A 38 8.967 15.406 2.458 1.00 51.01 H new ATOM 0 HG2 LYS A 38 9.016 17.165 3.968 1.00 73.43 H new ATOM 0 HG3 LYS A 38 8.145 15.981 4.922 1.00 73.43 H new ATOM 0 HD2 LYS A 38 10.359 15.331 6.008 1.00 74.20 H new ATOM 0 HD3 LYS A 38 11.115 16.657 5.148 1.00 74.20 H new ATOM 0 HE2 LYS A 38 8.811 16.941 7.125 1.00 23.23 H new ATOM 0 HE3 LYS A 38 10.497 17.246 7.496 1.00 23.23 H new ATOM 0 HZ1 LYS A 38 9.317 19.288 7.036 1.00 4.53 H new ATOM 0 HZ2 LYS A 38 10.507 19.028 5.853 1.00 4.53 H new ATOM 0 HZ3 LYS A 38 8.874 18.732 5.493 1.00 4.53 H new TER 630 LYS A 38