USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 343 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 20 ASN :FLIP amide:sc= -0.241 F(o=-1.3,f=-0.62) USER MOD Set 1.2: A 21 ASN : amide:sc= -0.382 K(o=-0.62,f=-4.8!) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 CYS SG : rot -10:sc= -0.221! USER MOD Single : A 26 TYR OH : rot 30:sc= -0.339 USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.0821 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 GLN :FLIP amide:sc= 0 F(o=-0.75,f=0) USER MOD Single : A 52 ASN : amide:sc= -0.184 K(o=-0.18,f=-1.5!) USER MOD ----------------------------------------------------------------- ATOM 13 N LEU A 12 4.527 3.243 9.005 1.00 0.00 N ATOM 14 CA LEU A 12 3.916 3.364 7.654 1.00 0.00 C ATOM 15 C LEU A 12 2.446 2.914 7.716 1.00 0.00 C ATOM 16 O LEU A 12 2.094 2.072 8.519 1.00 0.00 O ATOM 17 CB LEU A 12 4.676 2.455 6.685 1.00 0.00 C ATOM 18 CG LEU A 12 6.180 2.724 6.780 1.00 0.00 C ATOM 19 CD1 LEU A 12 6.913 1.817 5.786 1.00 0.00 C ATOM 20 CD2 LEU A 12 6.469 4.195 6.444 1.00 0.00 C ATOM 0 HA LEU A 12 3.968 4.399 7.317 1.00 0.00 H new ATOM 0 HB2 LEU A 12 4.470 1.410 6.917 1.00 0.00 H new ATOM 0 HB3 LEU A 12 4.331 2.629 5.666 1.00 0.00 H new ATOM 0 HG LEU A 12 6.524 2.517 7.793 1.00 0.00 H new ATOM 0 HD11 LEU A 12 7.985 2.002 5.847 1.00 0.00 H new ATOM 0 HD12 LEU A 12 6.711 0.774 6.028 1.00 0.00 H new ATOM 0 HD13 LEU A 12 6.565 2.029 4.775 1.00 0.00 H new ATOM 0 HD21 LEU A 12 7.541 4.380 6.513 1.00 0.00 H new ATOM 0 HD22 LEU A 12 6.128 4.411 5.431 1.00 0.00 H new ATOM 0 HD23 LEU A 12 5.943 4.839 7.149 1.00 0.00 H new ATOM 32 N PRO A 13 1.588 3.453 6.875 1.00 0.00 N ATOM 33 CA PRO A 13 0.149 3.065 6.856 1.00 0.00 C ATOM 34 C PRO A 13 -0.028 1.546 7.034 1.00 0.00 C ATOM 35 O PRO A 13 0.877 0.782 6.767 1.00 0.00 O ATOM 36 CB PRO A 13 -0.317 3.509 5.462 1.00 0.00 C ATOM 37 CG PRO A 13 0.549 4.682 5.118 1.00 0.00 C ATOM 38 CD PRO A 13 1.883 4.485 5.857 1.00 0.00 C ATOM 0 HA PRO A 13 -0.420 3.520 7.667 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -0.202 2.707 4.733 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -1.371 3.785 5.468 1.00 0.00 H new ATOM 0 HG2 PRO A 13 0.709 4.741 4.041 1.00 0.00 H new ATOM 0 HG3 PRO A 13 0.074 5.615 5.421 1.00 0.00 H new ATOM 0 HD2 PRO A 13 2.670 4.159 5.177 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.223 5.412 6.318 1.00 0.00 H new ATOM 46 N PRO A 14 -1.179 1.110 7.486 1.00 0.00 N ATOM 47 CA PRO A 14 -1.453 -0.342 7.699 1.00 0.00 C ATOM 48 C PRO A 14 -1.527 -1.117 6.376 1.00 0.00 C ATOM 49 O PRO A 14 -1.688 -0.545 5.317 1.00 0.00 O ATOM 50 CB PRO A 14 -2.804 -0.357 8.432 1.00 0.00 C ATOM 51 CG PRO A 14 -3.466 0.921 8.035 1.00 0.00 C ATOM 52 CD PRO A 14 -2.343 1.941 7.842 1.00 0.00 C ATOM 0 HA PRO A 14 -0.659 -0.831 8.263 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -3.403 -1.220 8.141 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -2.668 -0.413 9.512 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -4.039 0.794 7.116 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -4.165 1.252 8.803 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -2.581 2.656 7.054 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -2.163 2.516 8.750 1.00 0.00 H new ATOM 60 N ASN A 15 -1.408 -2.416 6.438 1.00 0.00 N ATOM 61 CA ASN A 15 -1.468 -3.241 5.196 1.00 0.00 C ATOM 62 C ASN A 15 -0.470 -2.715 4.162 1.00 0.00 C ATOM 63 O ASN A 15 -0.654 -2.882 2.972 1.00 0.00 O ATOM 64 CB ASN A 15 -2.883 -3.190 4.615 1.00 0.00 C ATOM 65 CG ASN A 15 -3.828 -4.009 5.496 1.00 0.00 C ATOM 66 OD1 ASN A 15 -3.963 -5.203 5.316 1.00 0.00 O ATOM 67 ND2 ASN A 15 -4.490 -3.414 6.450 1.00 0.00 N ATOM 0 H ASN A 15 -1.271 -2.944 7.300 1.00 0.00 H new ATOM 0 HA ASN A 15 -1.211 -4.271 5.443 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -3.227 -2.157 4.557 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -2.884 -3.584 3.599 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -5.121 -3.951 7.045 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -4.377 -2.412 6.601 1.00 0.00 H new ATOM 74 N LEU A 16 0.595 -2.091 4.604 1.00 0.00 N ATOM 75 CA LEU A 16 1.623 -1.563 3.648 1.00 0.00 C ATOM 76 C LEU A 16 3.013 -1.891 4.189 1.00 0.00 C ATOM 77 O LEU A 16 3.221 -1.958 5.384 1.00 0.00 O ATOM 78 CB LEU A 16 1.469 -0.042 3.498 1.00 0.00 C ATOM 79 CG LEU A 16 2.550 0.515 2.525 1.00 0.00 C ATOM 80 CD1 LEU A 16 1.947 1.620 1.644 1.00 0.00 C ATOM 81 CD2 LEU A 16 3.740 1.100 3.316 1.00 0.00 C ATOM 0 H LEU A 16 0.799 -1.923 5.589 1.00 0.00 H new ATOM 0 HA LEU A 16 1.487 -2.026 2.671 1.00 0.00 H new ATOM 0 HB2 LEU A 16 0.474 0.195 3.121 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.564 0.438 4.472 1.00 0.00 H new ATOM 0 HG LEU A 16 2.900 -0.306 1.900 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.711 2.003 0.967 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.120 1.212 1.064 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.582 2.430 2.275 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.486 1.485 2.620 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.389 1.910 3.956 1.00 0.00 H new ATOM 0 HD23 LEU A 16 4.187 0.319 3.932 1.00 0.00 H new ATOM 93 N TYR A 17 3.968 -2.109 3.317 1.00 0.00 N ATOM 94 CA TYR A 17 5.351 -2.450 3.780 1.00 0.00 C ATOM 95 C TYR A 17 6.394 -1.713 2.952 1.00 0.00 C ATOM 96 O TYR A 17 6.099 -0.801 2.204 1.00 0.00 O ATOM 97 CB TYR A 17 5.578 -3.947 3.609 1.00 0.00 C ATOM 98 CG TYR A 17 4.427 -4.685 4.227 1.00 0.00 C ATOM 99 CD1 TYR A 17 3.222 -4.803 3.531 1.00 0.00 C ATOM 100 CD2 TYR A 17 4.563 -5.240 5.499 1.00 0.00 C ATOM 101 CE1 TYR A 17 2.144 -5.480 4.107 1.00 0.00 C ATOM 102 CE2 TYR A 17 3.488 -5.921 6.082 1.00 0.00 C ATOM 103 CZ TYR A 17 2.277 -6.042 5.385 1.00 0.00 C ATOM 104 OH TYR A 17 1.215 -6.710 5.958 1.00 0.00 O ATOM 0 H TYR A 17 3.850 -2.066 2.305 1.00 0.00 H new ATOM 0 HA TYR A 17 5.448 -2.157 4.825 1.00 0.00 H new ATOM 0 HB2 TYR A 17 5.663 -4.197 2.552 1.00 0.00 H new ATOM 0 HB3 TYR A 17 6.514 -4.243 4.083 1.00 0.00 H new ATOM 0 HD1 TYR A 17 3.123 -4.370 2.546 1.00 0.00 H new ATOM 0 HD2 TYR A 17 5.497 -5.145 6.034 1.00 0.00 H new ATOM 0 HE1 TYR A 17 1.211 -5.570 3.570 1.00 0.00 H new ATOM 0 HE2 TYR A 17 3.591 -6.352 7.067 1.00 0.00 H new ATOM 0 HH TYR A 17 1.475 -7.039 6.844 1.00 0.00 H new ATOM 114 N ILE A 18 7.623 -2.132 3.086 1.00 0.00 N ATOM 115 CA ILE A 18 8.744 -1.502 2.319 1.00 0.00 C ATOM 116 C ILE A 18 9.644 -2.623 1.780 1.00 0.00 C ATOM 117 O ILE A 18 9.959 -3.565 2.480 1.00 0.00 O ATOM 118 CB ILE A 18 9.525 -0.543 3.265 1.00 0.00 C ATOM 119 CG1 ILE A 18 9.912 0.754 2.527 1.00 0.00 C ATOM 120 CG2 ILE A 18 10.791 -1.204 3.839 1.00 0.00 C ATOM 121 CD1 ILE A 18 10.853 0.460 1.354 1.00 0.00 C ATOM 0 H ILE A 18 7.905 -2.894 3.702 1.00 0.00 H new ATOM 0 HA ILE A 18 8.373 -0.917 1.478 1.00 0.00 H new ATOM 0 HB ILE A 18 8.860 -0.306 4.095 1.00 0.00 H new ATOM 0 HG12 ILE A 18 9.013 1.250 2.161 1.00 0.00 H new ATOM 0 HG13 ILE A 18 10.395 1.441 3.222 1.00 0.00 H new ATOM 0 HG21 ILE A 18 11.305 -0.499 4.493 1.00 0.00 H new ATOM 0 HG22 ILE A 18 10.512 -2.091 4.408 1.00 0.00 H new ATOM 0 HG23 ILE A 18 11.454 -1.491 3.023 1.00 0.00 H new ATOM 0 HD11 ILE A 18 11.110 1.392 0.851 1.00 0.00 H new ATOM 0 HD12 ILE A 18 11.761 -0.014 1.726 1.00 0.00 H new ATOM 0 HD13 ILE A 18 10.358 -0.208 0.649 1.00 0.00 H new ATOM 133 N ARG A 19 10.058 -2.537 0.545 1.00 0.00 N ATOM 134 CA ARG A 19 10.933 -3.608 -0.022 1.00 0.00 C ATOM 135 C ARG A 19 12.397 -3.269 0.257 1.00 0.00 C ATOM 136 O ARG A 19 12.801 -2.124 0.207 1.00 0.00 O ATOM 137 CB ARG A 19 10.715 -3.710 -1.534 1.00 0.00 C ATOM 138 CG ARG A 19 11.488 -4.915 -2.081 1.00 0.00 C ATOM 139 CD ARG A 19 11.018 -5.223 -3.504 1.00 0.00 C ATOM 140 NE ARG A 19 10.956 -3.959 -4.288 1.00 0.00 N ATOM 141 CZ ARG A 19 10.887 -4.002 -5.591 1.00 0.00 C ATOM 142 NH1 ARG A 19 10.869 -5.152 -6.205 1.00 0.00 N ATOM 143 NH2 ARG A 19 10.835 -2.893 -6.279 1.00 0.00 N ATOM 0 H ARG A 19 9.831 -1.776 -0.095 1.00 0.00 H new ATOM 0 HA ARG A 19 10.681 -4.561 0.443 1.00 0.00 H new ATOM 0 HB2 ARG A 19 9.652 -3.816 -1.753 1.00 0.00 H new ATOM 0 HB3 ARG A 19 11.051 -2.796 -2.023 1.00 0.00 H new ATOM 0 HG2 ARG A 19 12.558 -4.706 -2.078 1.00 0.00 H new ATOM 0 HG3 ARG A 19 11.331 -5.782 -1.440 1.00 0.00 H new ATOM 0 HD2 ARG A 19 11.701 -5.926 -3.980 1.00 0.00 H new ATOM 0 HD3 ARG A 19 10.037 -5.698 -3.480 1.00 0.00 H new ATOM 0 HE ARG A 19 10.967 -3.059 -3.807 1.00 0.00 H new ATOM 0 HH11 ARG A 19 10.909 -6.018 -5.667 1.00 0.00 H new ATOM 0 HH12 ARG A 19 10.815 -5.186 -7.223 1.00 0.00 H new ATOM 0 HH21 ARG A 19 10.848 -1.993 -5.798 1.00 0.00 H new ATOM 0 HH22 ARG A 19 10.781 -2.926 -7.297 1.00 0.00 H new ATOM 157 N ASN A 20 13.196 -4.258 0.553 1.00 0.00 N ATOM 158 CA ASN A 20 14.635 -3.998 0.838 1.00 0.00 C ATOM 159 C ASN A 20 15.231 -3.142 -0.282 1.00 0.00 C ATOM 160 O ASN A 20 16.332 -2.642 -0.175 1.00 0.00 O ATOM 161 CB ASN A 20 15.384 -5.329 0.919 1.00 0.00 C ATOM 162 CG ASN A 20 15.129 -6.138 -0.355 1.00 0.00 C ATOM 163 OD1 ASN A 20 14.025 -6.826 -0.468 1.00 0.00 O flip ATOM 164 ND2 ASN A 20 15.942 -6.143 -1.257 1.00 0.00 N flip ATOM 0 H ASN A 20 12.913 -5.236 0.610 1.00 0.00 H new ATOM 0 HA ASN A 20 14.730 -3.469 1.786 1.00 0.00 H new ATOM 0 HB2 ASN A 20 16.452 -5.150 1.041 1.00 0.00 H new ATOM 0 HB3 ASN A 20 15.053 -5.892 1.792 1.00 0.00 H new ATOM 0 HD21 ASN A 20 16.805 -5.606 -1.169 1.00 0.00 H new ATOM 0 HD22 ASN A 20 15.762 -6.684 -2.103 1.00 0.00 H new ATOM 171 N ASN A 21 14.508 -2.967 -1.356 1.00 0.00 N ATOM 172 CA ASN A 21 15.024 -2.145 -2.485 1.00 0.00 C ATOM 173 C ASN A 21 14.613 -0.685 -2.273 1.00 0.00 C ATOM 174 O ASN A 21 14.924 0.181 -3.066 1.00 0.00 O ATOM 175 CB ASN A 21 14.419 -2.661 -3.790 1.00 0.00 C ATOM 176 CG ASN A 21 14.986 -4.047 -4.105 1.00 0.00 C ATOM 177 OD1 ASN A 21 14.667 -5.011 -3.438 1.00 0.00 O ATOM 178 ND2 ASN A 21 15.822 -4.188 -5.098 1.00 0.00 N ATOM 0 H ASN A 21 13.578 -3.361 -1.499 1.00 0.00 H new ATOM 0 HA ASN A 21 16.111 -2.213 -2.531 1.00 0.00 H new ATOM 0 HB2 ASN A 21 13.334 -2.712 -3.705 1.00 0.00 H new ATOM 0 HB3 ASN A 21 14.643 -1.972 -4.604 1.00 0.00 H new ATOM 0 HD21 ASN A 21 16.207 -5.107 -5.314 1.00 0.00 H new ATOM 0 HD22 ASN A 21 16.090 -3.379 -5.658 1.00 0.00 H new ATOM 185 N GLY A 22 13.918 -0.411 -1.203 1.00 0.00 N ATOM 186 CA GLY A 22 13.485 0.990 -0.925 1.00 0.00 C ATOM 187 C GLY A 22 12.182 1.284 -1.674 1.00 0.00 C ATOM 188 O GLY A 22 11.688 2.394 -1.670 1.00 0.00 O ATOM 0 H GLY A 22 13.630 -1.098 -0.507 1.00 0.00 H new ATOM 0 HA2 GLY A 22 13.340 1.131 0.146 1.00 0.00 H new ATOM 0 HA3 GLY A 22 14.261 1.690 -1.236 1.00 0.00 H new ATOM 192 N TYR A 23 11.621 0.294 -2.317 1.00 0.00 N ATOM 193 CA TYR A 23 10.346 0.504 -3.069 1.00 0.00 C ATOM 194 C TYR A 23 9.162 0.265 -2.121 1.00 0.00 C ATOM 195 O TYR A 23 9.131 -0.702 -1.386 1.00 0.00 O ATOM 196 CB TYR A 23 10.284 -0.502 -4.242 1.00 0.00 C ATOM 197 CG TYR A 23 10.736 0.149 -5.532 1.00 0.00 C ATOM 198 CD1 TYR A 23 9.838 0.927 -6.273 1.00 0.00 C ATOM 199 CD2 TYR A 23 12.045 -0.035 -5.991 1.00 0.00 C ATOM 200 CE1 TYR A 23 10.250 1.521 -7.470 1.00 0.00 C ATOM 201 CE2 TYR A 23 12.457 0.558 -7.190 1.00 0.00 C ATOM 202 CZ TYR A 23 11.559 1.337 -7.930 1.00 0.00 C ATOM 203 OH TYR A 23 11.964 1.921 -9.111 1.00 0.00 O ATOM 0 H TYR A 23 11.992 -0.656 -2.355 1.00 0.00 H new ATOM 0 HA TYR A 23 10.301 1.521 -3.458 1.00 0.00 H new ATOM 0 HB2 TYR A 23 10.916 -1.363 -4.023 1.00 0.00 H new ATOM 0 HB3 TYR A 23 9.266 -0.874 -4.354 1.00 0.00 H new ATOM 0 HD1 TYR A 23 8.827 1.068 -5.920 1.00 0.00 H new ATOM 0 HD2 TYR A 23 12.738 -0.635 -5.420 1.00 0.00 H new ATOM 0 HE1 TYR A 23 9.557 2.122 -8.040 1.00 0.00 H new ATOM 0 HE2 TYR A 23 13.467 0.415 -7.544 1.00 0.00 H new ATOM 0 HH TYR A 23 12.902 1.694 -9.284 1.00 0.00 H new ATOM 213 N TYR A 24 8.183 1.127 -2.146 1.00 0.00 N ATOM 214 CA TYR A 24 6.999 0.934 -1.261 1.00 0.00 C ATOM 215 C TYR A 24 6.021 -0.019 -1.951 1.00 0.00 C ATOM 216 O TYR A 24 5.926 -0.048 -3.161 1.00 0.00 O ATOM 217 CB TYR A 24 6.315 2.280 -1.022 1.00 0.00 C ATOM 218 CG TYR A 24 7.145 3.105 -0.069 1.00 0.00 C ATOM 219 CD1 TYR A 24 7.137 2.810 1.297 1.00 0.00 C ATOM 220 CD2 TYR A 24 7.922 4.166 -0.552 1.00 0.00 C ATOM 221 CE1 TYR A 24 7.906 3.574 2.183 1.00 0.00 C ATOM 222 CE2 TYR A 24 8.690 4.930 0.334 1.00 0.00 C ATOM 223 CZ TYR A 24 8.682 4.633 1.702 1.00 0.00 C ATOM 224 OH TYR A 24 9.438 5.386 2.576 1.00 0.00 O ATOM 0 H TYR A 24 8.151 1.956 -2.740 1.00 0.00 H new ATOM 0 HA TYR A 24 7.314 0.517 -0.304 1.00 0.00 H new ATOM 0 HB2 TYR A 24 6.192 2.810 -1.966 1.00 0.00 H new ATOM 0 HB3 TYR A 24 5.317 2.125 -0.611 1.00 0.00 H new ATOM 0 HD1 TYR A 24 6.537 1.992 1.669 1.00 0.00 H new ATOM 0 HD2 TYR A 24 7.928 4.394 -1.608 1.00 0.00 H new ATOM 0 HE1 TYR A 24 7.900 3.345 3.238 1.00 0.00 H new ATOM 0 HE2 TYR A 24 9.289 5.748 -0.038 1.00 0.00 H new ATOM 0 HH TYR A 24 9.918 6.081 2.079 1.00 0.00 H new ATOM 234 N CYS A 25 5.297 -0.806 -1.199 1.00 0.00 N ATOM 235 CA CYS A 25 4.334 -1.758 -1.833 1.00 0.00 C ATOM 236 C CYS A 25 3.154 -2.013 -0.894 1.00 0.00 C ATOM 237 O CYS A 25 3.308 -2.092 0.308 1.00 0.00 O ATOM 238 CB CYS A 25 5.047 -3.080 -2.121 1.00 0.00 C ATOM 239 SG CYS A 25 6.438 -2.785 -3.241 1.00 0.00 S ATOM 0 H CYS A 25 5.329 -0.832 -0.180 1.00 0.00 H new ATOM 0 HA CYS A 25 3.963 -1.326 -2.763 1.00 0.00 H new ATOM 0 HB2 CYS A 25 5.403 -3.523 -1.191 1.00 0.00 H new ATOM 0 HB3 CYS A 25 4.351 -3.791 -2.567 1.00 0.00 H new ATOM 0 HG CYS A 25 6.369 -1.574 -3.709 1.00 0.00 H new ATOM 245 N TYR A 26 1.972 -2.148 -1.443 1.00 0.00 N ATOM 246 CA TYR A 26 0.760 -2.408 -0.604 1.00 0.00 C ATOM 247 C TYR A 26 0.355 -3.875 -0.751 1.00 0.00 C ATOM 248 O TYR A 26 0.718 -4.528 -1.710 1.00 0.00 O ATOM 249 CB TYR A 26 -0.386 -1.514 -1.085 1.00 0.00 C ATOM 250 CG TYR A 26 -1.517 -1.564 -0.086 1.00 0.00 C ATOM 251 CD1 TYR A 26 -2.524 -2.526 -0.215 1.00 0.00 C ATOM 252 CD2 TYR A 26 -1.557 -0.646 0.971 1.00 0.00 C ATOM 253 CE1 TYR A 26 -3.572 -2.572 0.712 1.00 0.00 C ATOM 254 CE2 TYR A 26 -2.604 -0.692 1.898 1.00 0.00 C ATOM 255 CZ TYR A 26 -3.612 -1.655 1.768 1.00 0.00 C ATOM 256 OH TYR A 26 -4.645 -1.700 2.682 1.00 0.00 O ATOM 0 H TYR A 26 1.793 -2.089 -2.445 1.00 0.00 H new ATOM 0 HA TYR A 26 0.979 -2.191 0.441 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -0.036 -0.488 -1.203 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -0.735 -1.847 -2.063 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -2.493 -3.234 -1.030 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -0.780 0.097 1.071 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -4.349 -3.315 0.612 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -2.635 0.015 2.714 1.00 0.00 H new ATOM 0 HH TYR A 26 -4.965 -2.622 2.769 1.00 0.00 H new ATOM 266 N ARG A 27 -0.394 -4.402 0.191 1.00 0.00 N ATOM 267 CA ARG A 27 -0.829 -5.839 0.106 1.00 0.00 C ATOM 268 C ARG A 27 -2.336 -5.938 0.341 1.00 0.00 C ATOM 269 O ARG A 27 -2.827 -5.667 1.419 1.00 0.00 O ATOM 270 CB ARG A 27 -0.101 -6.667 1.169 1.00 0.00 C ATOM 271 CG ARG A 27 -0.427 -8.159 0.984 1.00 0.00 C ATOM 272 CD ARG A 27 0.637 -9.021 1.677 1.00 0.00 C ATOM 273 NE ARG A 27 1.799 -9.201 0.762 1.00 0.00 N ATOM 274 CZ ARG A 27 2.937 -9.636 1.231 1.00 0.00 C ATOM 275 NH1 ARG A 27 3.059 -9.901 2.503 1.00 0.00 N ATOM 276 NH2 ARG A 27 3.954 -9.801 0.430 1.00 0.00 N ATOM 0 H ARG A 27 -0.724 -3.901 1.016 1.00 0.00 H new ATOM 0 HA ARG A 27 -0.586 -6.223 -0.885 1.00 0.00 H new ATOM 0 HB2 ARG A 27 0.975 -6.509 1.092 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -0.401 -6.341 2.165 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -1.411 -8.378 1.399 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -0.468 -8.401 -0.078 1.00 0.00 H new ATOM 0 HD2 ARG A 27 0.959 -8.546 2.603 1.00 0.00 H new ATOM 0 HD3 ARG A 27 0.217 -9.991 1.945 1.00 0.00 H new ATOM 0 HE ARG A 27 1.705 -8.984 -0.230 1.00 0.00 H new ATOM 0 HH11 ARG A 27 2.266 -9.768 3.130 1.00 0.00 H new ATOM 0 HH12 ARG A 27 3.948 -10.241 2.870 1.00 0.00 H new ATOM 0 HH21 ARG A 27 3.860 -9.590 -0.564 1.00 0.00 H new ATOM 0 HH22 ARG A 27 4.843 -10.141 0.797 1.00 0.00 H new ATOM 290 N ASP A 28 -3.070 -6.330 -0.663 1.00 0.00 N ATOM 291 CA ASP A 28 -4.548 -6.455 -0.502 1.00 0.00 C ATOM 292 C ASP A 28 -4.861 -7.702 0.348 1.00 0.00 C ATOM 293 O ASP A 28 -4.216 -8.720 0.195 1.00 0.00 O ATOM 294 CB ASP A 28 -5.190 -6.612 -1.883 1.00 0.00 C ATOM 295 CG ASP A 28 -4.591 -5.583 -2.844 1.00 0.00 C ATOM 296 OD1 ASP A 28 -5.098 -4.475 -2.885 1.00 0.00 O ATOM 297 OD2 ASP A 28 -3.632 -5.920 -3.521 1.00 0.00 O ATOM 0 H ASP A 28 -2.712 -6.569 -1.588 1.00 0.00 H new ATOM 0 HA ASP A 28 -4.943 -5.566 -0.010 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -5.022 -7.620 -2.262 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -6.269 -6.474 -1.812 1.00 0.00 H new ATOM 302 N PRO A 29 -5.841 -7.648 1.231 1.00 0.00 N ATOM 303 CA PRO A 29 -6.205 -8.821 2.079 1.00 0.00 C ATOM 304 C PRO A 29 -7.145 -9.796 1.356 1.00 0.00 C ATOM 305 O PRO A 29 -7.265 -10.946 1.730 1.00 0.00 O ATOM 306 CB PRO A 29 -6.925 -8.170 3.257 1.00 0.00 C ATOM 307 CG PRO A 29 -7.628 -7.002 2.651 1.00 0.00 C ATOM 308 CD PRO A 29 -6.703 -6.485 1.538 1.00 0.00 C ATOM 0 HA PRO A 29 -5.336 -9.418 2.356 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -7.627 -8.859 3.725 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -6.223 -7.856 4.030 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -8.597 -7.295 2.248 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -7.813 -6.228 3.396 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -7.269 -6.164 0.664 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -6.117 -5.628 1.870 1.00 0.00 H new ATOM 316 N ARG A 30 -7.816 -9.346 0.327 1.00 0.00 N ATOM 317 CA ARG A 30 -8.750 -10.251 -0.411 1.00 0.00 C ATOM 318 C ARG A 30 -7.987 -10.974 -1.526 1.00 0.00 C ATOM 319 O ARG A 30 -8.349 -12.064 -1.924 1.00 0.00 O ATOM 320 CB ARG A 30 -9.914 -9.435 -0.992 1.00 0.00 C ATOM 321 CG ARG A 30 -9.389 -8.307 -1.898 1.00 0.00 C ATOM 322 CD ARG A 30 -10.401 -7.155 -1.937 1.00 0.00 C ATOM 323 NE ARG A 30 -11.756 -7.697 -2.230 1.00 0.00 N ATOM 324 CZ ARG A 30 -12.814 -6.964 -2.014 1.00 0.00 C ATOM 325 NH1 ARG A 30 -12.686 -5.756 -1.538 1.00 0.00 N ATOM 326 NH2 ARG A 30 -14.001 -7.440 -2.273 1.00 0.00 N ATOM 0 H ARG A 30 -7.758 -8.394 -0.034 1.00 0.00 H new ATOM 0 HA ARG A 30 -9.158 -10.994 0.274 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -10.574 -10.089 -1.562 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -10.507 -9.011 -0.182 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -8.429 -7.947 -1.527 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -9.219 -8.687 -2.905 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -10.406 -6.629 -0.983 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -10.115 -6.430 -2.699 1.00 0.00 H new ATOM 0 HE ARG A 30 -11.858 -8.642 -2.600 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -11.758 -5.384 -1.334 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -13.513 -5.184 -1.370 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -14.102 -8.385 -2.644 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -14.828 -6.867 -2.104 1.00 0.00 H new ATOM 340 N THR A 31 -6.917 -10.390 -2.018 1.00 0.00 N ATOM 341 CA THR A 31 -6.108 -11.049 -3.087 1.00 0.00 C ATOM 342 C THR A 31 -4.797 -11.538 -2.471 1.00 0.00 C ATOM 343 O THR A 31 -4.137 -12.412 -2.996 1.00 0.00 O ATOM 344 CB THR A 31 -5.785 -10.036 -4.190 1.00 0.00 C ATOM 345 OG1 THR A 31 -4.621 -9.304 -3.836 1.00 0.00 O ATOM 346 CG2 THR A 31 -6.957 -9.074 -4.376 1.00 0.00 C ATOM 0 H THR A 31 -6.570 -9.478 -1.720 1.00 0.00 H new ATOM 0 HA THR A 31 -6.669 -11.882 -3.511 1.00 0.00 H new ATOM 0 HB THR A 31 -5.611 -10.570 -5.124 1.00 0.00 H new ATOM 0 HG1 THR A 31 -4.414 -8.657 -4.543 1.00 0.00 H new ATOM 0 HG21 THR A 31 -6.718 -8.358 -5.162 1.00 0.00 H new ATOM 0 HG22 THR A 31 -7.848 -9.636 -4.656 1.00 0.00 H new ATOM 0 HG23 THR A 31 -7.142 -8.541 -3.443 1.00 0.00 H new ATOM 354 N GLY A 32 -4.416 -10.974 -1.356 1.00 0.00 N ATOM 355 CA GLY A 32 -3.150 -11.397 -0.696 1.00 0.00 C ATOM 356 C GLY A 32 -1.956 -11.017 -1.576 1.00 0.00 C ATOM 357 O GLY A 32 -0.817 -11.101 -1.160 1.00 0.00 O ATOM 0 H GLY A 32 -4.930 -10.236 -0.874 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -3.061 -10.920 0.280 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -3.160 -12.473 -0.525 1.00 0.00 H new ATOM 361 N LYS A 33 -2.202 -10.607 -2.792 1.00 0.00 N ATOM 362 CA LYS A 33 -1.074 -10.235 -3.693 1.00 0.00 C ATOM 363 C LYS A 33 -0.524 -8.857 -3.289 1.00 0.00 C ATOM 364 O LYS A 33 -0.987 -8.246 -2.347 1.00 0.00 O ATOM 365 CB LYS A 33 -1.580 -10.219 -5.157 1.00 0.00 C ATOM 366 CG LYS A 33 -0.736 -11.158 -6.033 1.00 0.00 C ATOM 367 CD LYS A 33 0.665 -10.566 -6.226 1.00 0.00 C ATOM 368 CE LYS A 33 1.423 -11.381 -7.276 1.00 0.00 C ATOM 369 NZ LYS A 33 2.804 -10.840 -7.424 1.00 0.00 N ATOM 0 H LYS A 33 -3.133 -10.514 -3.199 1.00 0.00 H new ATOM 0 HA LYS A 33 -0.269 -10.964 -3.606 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -2.626 -10.525 -5.189 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -1.533 -9.204 -5.552 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -0.665 -12.140 -5.566 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -1.218 -11.299 -7.000 1.00 0.00 H new ATOM 0 HD2 LYS A 33 0.591 -9.525 -6.542 1.00 0.00 H new ATOM 0 HD3 LYS A 33 1.209 -10.575 -5.281 1.00 0.00 H new ATOM 0 HE2 LYS A 33 1.462 -12.429 -6.980 1.00 0.00 H new ATOM 0 HE3 LYS A 33 0.900 -11.339 -8.231 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 3.319 -11.394 -8.138 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 2.757 -9.846 -7.725 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 3.301 -10.902 -6.512 1.00 0.00 H new ATOM 383 N GLU A 34 0.471 -8.375 -4.001 1.00 0.00 N ATOM 384 CA GLU A 34 1.081 -7.044 -3.674 1.00 0.00 C ATOM 385 C GLU A 34 0.853 -6.059 -4.823 1.00 0.00 C ATOM 386 O GLU A 34 0.453 -6.430 -5.908 1.00 0.00 O ATOM 387 CB GLU A 34 2.587 -7.223 -3.461 1.00 0.00 C ATOM 388 CG GLU A 34 2.830 -8.232 -2.336 1.00 0.00 C ATOM 389 CD GLU A 34 4.286 -8.701 -2.375 1.00 0.00 C ATOM 390 OE1 GLU A 34 5.156 -7.859 -2.529 1.00 0.00 O ATOM 391 OE2 GLU A 34 4.507 -9.895 -2.249 1.00 0.00 O ATOM 0 H GLU A 34 0.889 -8.851 -4.800 1.00 0.00 H new ATOM 0 HA GLU A 34 0.615 -6.651 -2.770 1.00 0.00 H new ATOM 0 HB2 GLU A 34 3.056 -7.570 -4.382 1.00 0.00 H new ATOM 0 HB3 GLU A 34 3.045 -6.266 -3.210 1.00 0.00 H new ATOM 0 HG2 GLU A 34 2.610 -7.776 -1.371 1.00 0.00 H new ATOM 0 HG3 GLU A 34 2.159 -9.084 -2.447 1.00 0.00 H new ATOM 398 N PHE A 35 1.117 -4.799 -4.583 1.00 0.00 N ATOM 399 CA PHE A 35 0.936 -3.754 -5.641 1.00 0.00 C ATOM 400 C PHE A 35 2.157 -2.823 -5.622 1.00 0.00 C ATOM 401 O PHE A 35 2.465 -2.209 -4.620 1.00 0.00 O ATOM 402 CB PHE A 35 -0.346 -2.946 -5.349 1.00 0.00 C ATOM 403 CG PHE A 35 -1.535 -3.584 -6.040 1.00 0.00 C ATOM 404 CD1 PHE A 35 -2.061 -4.791 -5.563 1.00 0.00 C ATOM 405 CD2 PHE A 35 -2.107 -2.967 -7.160 1.00 0.00 C ATOM 406 CE1 PHE A 35 -3.157 -5.380 -6.207 1.00 0.00 C ATOM 407 CE2 PHE A 35 -3.202 -3.555 -7.802 1.00 0.00 C ATOM 408 CZ PHE A 35 -3.727 -4.762 -7.326 1.00 0.00 C ATOM 0 H PHE A 35 1.455 -4.444 -3.688 1.00 0.00 H new ATOM 0 HA PHE A 35 0.844 -4.221 -6.622 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -0.521 -2.903 -4.274 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -0.224 -1.919 -5.693 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -1.622 -5.268 -4.699 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -1.702 -2.036 -7.528 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -3.562 -6.311 -5.840 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -3.642 -3.078 -8.665 1.00 0.00 H new ATOM 0 HZ PHE A 35 -4.572 -5.216 -7.822 1.00 0.00 H new ATOM 418 N GLY A 36 2.856 -2.723 -6.720 1.00 0.00 N ATOM 419 CA GLY A 36 4.058 -1.842 -6.761 1.00 0.00 C ATOM 420 C GLY A 36 3.628 -0.379 -6.892 1.00 0.00 C ATOM 421 O GLY A 36 2.910 -0.014 -7.802 1.00 0.00 O ATOM 0 H GLY A 36 2.647 -3.213 -7.590 1.00 0.00 H new ATOM 0 HA2 GLY A 36 4.649 -1.977 -5.855 1.00 0.00 H new ATOM 0 HA3 GLY A 36 4.694 -2.120 -7.601 1.00 0.00 H new ATOM 425 N LEU A 37 4.067 0.463 -5.988 1.00 0.00 N ATOM 426 CA LEU A 37 3.696 1.914 -6.047 1.00 0.00 C ATOM 427 C LEU A 37 4.897 2.721 -6.540 1.00 0.00 C ATOM 428 O LEU A 37 4.931 3.180 -7.665 1.00 0.00 O ATOM 429 CB LEU A 37 3.302 2.402 -4.648 1.00 0.00 C ATOM 430 CG LEU A 37 2.359 1.392 -3.989 1.00 0.00 C ATOM 431 CD1 LEU A 37 1.853 1.962 -2.663 1.00 0.00 C ATOM 432 CD2 LEU A 37 1.167 1.118 -4.914 1.00 0.00 C ATOM 0 H LEU A 37 4.670 0.207 -5.206 1.00 0.00 H new ATOM 0 HA LEU A 37 2.856 2.046 -6.728 1.00 0.00 H new ATOM 0 HB2 LEU A 37 4.194 2.534 -4.035 1.00 0.00 H new ATOM 0 HB3 LEU A 37 2.816 3.375 -4.717 1.00 0.00 H new ATOM 0 HG LEU A 37 2.896 0.461 -3.807 1.00 0.00 H new ATOM 0 HD11 LEU A 37 1.181 1.245 -2.191 1.00 0.00 H new ATOM 0 HD12 LEU A 37 2.699 2.155 -2.003 1.00 0.00 H new ATOM 0 HD13 LEU A 37 1.318 2.893 -2.848 1.00 0.00 H new ATOM 0 HD21 LEU A 37 0.498 0.399 -4.442 1.00 0.00 H new ATOM 0 HD22 LEU A 37 0.629 2.048 -5.099 1.00 0.00 H new ATOM 0 HD23 LEU A 37 1.526 0.713 -5.860 1.00 0.00 H new ATOM 444 N GLY A 38 5.883 2.897 -5.706 1.00 0.00 N ATOM 445 CA GLY A 38 7.085 3.673 -6.124 1.00 0.00 C ATOM 446 C GLY A 38 7.995 3.900 -4.916 1.00 0.00 C ATOM 447 O GLY A 38 7.814 3.309 -3.870 1.00 0.00 O ATOM 0 H GLY A 38 5.909 2.537 -4.752 1.00 0.00 H new ATOM 0 HA2 GLY A 38 7.625 3.135 -6.903 1.00 0.00 H new ATOM 0 HA3 GLY A 38 6.783 4.630 -6.549 1.00 0.00 H new ATOM 451 N ARG A 39 8.976 4.755 -5.052 1.00 0.00 N ATOM 452 CA ARG A 39 9.908 5.029 -3.914 1.00 0.00 C ATOM 453 C ARG A 39 9.477 6.312 -3.194 1.00 0.00 C ATOM 454 O ARG A 39 10.097 6.735 -2.238 1.00 0.00 O ATOM 455 CB ARG A 39 11.337 5.199 -4.453 1.00 0.00 C ATOM 456 CG ARG A 39 11.630 4.147 -5.552 1.00 0.00 C ATOM 457 CD ARG A 39 11.395 4.746 -6.947 1.00 0.00 C ATOM 458 NE ARG A 39 12.625 5.456 -7.393 1.00 0.00 N ATOM 459 CZ ARG A 39 12.776 5.773 -8.650 1.00 0.00 C ATOM 460 NH1 ARG A 39 11.854 5.458 -9.519 1.00 0.00 N ATOM 461 NH2 ARG A 39 13.850 6.404 -9.039 1.00 0.00 N ATOM 0 H ARG A 39 9.173 5.278 -5.905 1.00 0.00 H new ATOM 0 HA ARG A 39 9.880 4.194 -3.213 1.00 0.00 H new ATOM 0 HB2 ARG A 39 11.462 6.203 -4.859 1.00 0.00 H new ATOM 0 HB3 ARG A 39 12.054 5.093 -3.639 1.00 0.00 H new ATOM 0 HG2 ARG A 39 12.660 3.801 -5.467 1.00 0.00 H new ATOM 0 HG3 ARG A 39 10.989 3.277 -5.411 1.00 0.00 H new ATOM 0 HD2 ARG A 39 11.140 3.958 -7.655 1.00 0.00 H new ATOM 0 HD3 ARG A 39 10.552 5.437 -6.921 1.00 0.00 H new ATOM 0 HE ARG A 39 13.350 5.695 -6.716 1.00 0.00 H new ATOM 0 HH11 ARG A 39 11.015 4.964 -9.216 1.00 0.00 H new ATOM 0 HH12 ARG A 39 11.973 5.706 -10.501 1.00 0.00 H new ATOM 0 HH21 ARG A 39 14.571 6.649 -8.361 1.00 0.00 H new ATOM 0 HH22 ARG A 39 13.968 6.652 -10.021 1.00 0.00 H new ATOM 475 N ASP A 40 8.423 6.936 -3.650 1.00 0.00 N ATOM 476 CA ASP A 40 7.949 8.198 -2.999 1.00 0.00 C ATOM 477 C ASP A 40 6.802 7.885 -2.041 1.00 0.00 C ATOM 478 O ASP A 40 5.668 7.728 -2.448 1.00 0.00 O ATOM 479 CB ASP A 40 7.444 9.163 -4.070 1.00 0.00 C ATOM 480 CG ASP A 40 8.605 9.581 -4.973 1.00 0.00 C ATOM 481 OD1 ASP A 40 8.834 8.905 -5.962 1.00 0.00 O ATOM 482 OD2 ASP A 40 9.243 10.573 -4.662 1.00 0.00 O ATOM 0 H ASP A 40 7.867 6.627 -4.447 1.00 0.00 H new ATOM 0 HA ASP A 40 8.776 8.648 -2.449 1.00 0.00 H new ATOM 0 HB2 ASP A 40 6.662 8.688 -4.662 1.00 0.00 H new ATOM 0 HB3 ASP A 40 7.000 10.041 -3.602 1.00 0.00 H new ATOM 487 N ARG A 41 7.082 7.803 -0.772 1.00 0.00 N ATOM 488 CA ARG A 41 6.002 7.509 0.207 1.00 0.00 C ATOM 489 C ARG A 41 4.872 8.524 0.041 1.00 0.00 C ATOM 490 O ARG A 41 3.754 8.292 0.440 1.00 0.00 O ATOM 491 CB ARG A 41 6.560 7.598 1.631 1.00 0.00 C ATOM 492 CG ARG A 41 7.161 8.993 1.869 1.00 0.00 C ATOM 493 CD ARG A 41 7.752 9.094 3.295 1.00 0.00 C ATOM 494 NE ARG A 41 9.188 9.482 3.200 1.00 0.00 N ATOM 495 CZ ARG A 41 9.819 9.911 4.260 1.00 0.00 C ATOM 496 NH1 ARG A 41 9.194 9.998 5.401 1.00 0.00 N ATOM 497 NH2 ARG A 41 11.076 10.250 4.177 1.00 0.00 N ATOM 0 H ARG A 41 8.012 7.927 -0.371 1.00 0.00 H new ATOM 0 HA ARG A 41 5.619 6.504 0.030 1.00 0.00 H new ATOM 0 HB2 ARG A 41 5.768 7.405 2.354 1.00 0.00 H new ATOM 0 HB3 ARG A 41 7.322 6.833 1.781 1.00 0.00 H new ATOM 0 HG2 ARG A 41 7.939 9.190 1.132 1.00 0.00 H new ATOM 0 HG3 ARG A 41 6.393 9.754 1.733 1.00 0.00 H new ATOM 0 HD2 ARG A 41 7.201 9.831 3.879 1.00 0.00 H new ATOM 0 HD3 ARG A 41 7.654 8.139 3.812 1.00 0.00 H new ATOM 0 HE ARG A 41 9.678 9.413 2.308 1.00 0.00 H new ATOM 0 HH11 ARG A 41 8.212 9.731 5.466 1.00 0.00 H new ATOM 0 HH12 ARG A 41 9.687 10.333 6.228 1.00 0.00 H new ATOM 0 HH21 ARG A 41 11.565 10.180 3.285 1.00 0.00 H new ATOM 0 HH22 ARG A 41 11.570 10.585 5.004 1.00 0.00 H new ATOM 511 N ARG A 42 5.152 9.648 -0.557 1.00 0.00 N ATOM 512 CA ARG A 42 4.087 10.665 -0.745 1.00 0.00 C ATOM 513 C ARG A 42 3.083 10.119 -1.743 1.00 0.00 C ATOM 514 O ARG A 42 1.892 10.103 -1.502 1.00 0.00 O ATOM 515 CB ARG A 42 4.687 11.971 -1.281 1.00 0.00 C ATOM 516 CG ARG A 42 5.604 12.621 -0.218 1.00 0.00 C ATOM 517 CD ARG A 42 7.051 12.154 -0.401 1.00 0.00 C ATOM 518 NE ARG A 42 7.502 12.464 -1.787 1.00 0.00 N ATOM 519 CZ ARG A 42 8.774 12.466 -2.077 1.00 0.00 C ATOM 520 NH1 ARG A 42 9.658 12.211 -1.153 1.00 0.00 N ATOM 521 NH2 ARG A 42 9.162 12.730 -3.296 1.00 0.00 N ATOM 0 H ARG A 42 6.070 9.904 -0.922 1.00 0.00 H new ATOM 0 HA ARG A 42 3.603 10.875 0.209 1.00 0.00 H new ATOM 0 HB2 ARG A 42 5.257 11.771 -2.188 1.00 0.00 H new ATOM 0 HB3 ARG A 42 3.888 12.661 -1.552 1.00 0.00 H new ATOM 0 HG2 ARG A 42 5.553 13.707 -0.300 1.00 0.00 H new ATOM 0 HG3 ARG A 42 5.255 12.360 0.781 1.00 0.00 H new ATOM 0 HD2 ARG A 42 7.698 12.649 0.323 1.00 0.00 H new ATOM 0 HD3 ARG A 42 7.125 11.083 -0.214 1.00 0.00 H new ATOM 0 HE ARG A 42 6.815 12.675 -2.511 1.00 0.00 H new ATOM 0 HH11 ARG A 42 9.356 12.009 -0.200 1.00 0.00 H new ATOM 0 HH12 ARG A 42 10.652 12.213 -1.383 1.00 0.00 H new ATOM 0 HH21 ARG A 42 8.471 12.934 -4.018 1.00 0.00 H new ATOM 0 HH22 ARG A 42 10.156 12.732 -3.526 1.00 0.00 H new ATOM 535 N ILE A 43 3.559 9.654 -2.860 1.00 0.00 N ATOM 536 CA ILE A 43 2.639 9.089 -3.872 1.00 0.00 C ATOM 537 C ILE A 43 2.237 7.684 -3.416 1.00 0.00 C ATOM 538 O ILE A 43 1.127 7.246 -3.627 1.00 0.00 O ATOM 539 CB ILE A 43 3.343 9.036 -5.240 1.00 0.00 C ATOM 540 CG1 ILE A 43 3.378 10.441 -5.857 1.00 0.00 C ATOM 541 CG2 ILE A 43 2.586 8.098 -6.189 1.00 0.00 C ATOM 542 CD1 ILE A 43 4.269 11.361 -5.017 1.00 0.00 C ATOM 0 H ILE A 43 4.547 9.642 -3.114 1.00 0.00 H new ATOM 0 HA ILE A 43 1.749 9.711 -3.973 1.00 0.00 H new ATOM 0 HB ILE A 43 4.358 8.666 -5.096 1.00 0.00 H new ATOM 0 HG12 ILE A 43 3.755 10.389 -6.878 1.00 0.00 H new ATOM 0 HG13 ILE A 43 2.369 10.849 -5.911 1.00 0.00 H new ATOM 0 HG21 ILE A 43 3.094 8.069 -7.153 1.00 0.00 H new ATOM 0 HG22 ILE A 43 2.558 7.095 -5.763 1.00 0.00 H new ATOM 0 HG23 ILE A 43 1.568 8.463 -6.326 1.00 0.00 H new ATOM 0 HD11 ILE A 43 4.288 12.356 -5.463 1.00 0.00 H new ATOM 0 HD12 ILE A 43 3.873 11.425 -4.003 1.00 0.00 H new ATOM 0 HD13 ILE A 43 5.281 10.958 -4.986 1.00 0.00 H new ATOM 554 N ALA A 44 3.136 6.979 -2.790 1.00 0.00 N ATOM 555 CA ALA A 44 2.813 5.603 -2.314 1.00 0.00 C ATOM 556 C ALA A 44 1.739 5.671 -1.216 1.00 0.00 C ATOM 557 O ALA A 44 0.714 5.024 -1.299 1.00 0.00 O ATOM 558 CB ALA A 44 4.102 4.945 -1.779 1.00 0.00 C ATOM 0 H ALA A 44 4.084 7.296 -2.586 1.00 0.00 H new ATOM 0 HA ALA A 44 2.421 5.004 -3.136 1.00 0.00 H new ATOM 0 HB1 ALA A 44 3.878 3.938 -1.428 1.00 0.00 H new ATOM 0 HB2 ALA A 44 4.843 4.895 -2.577 1.00 0.00 H new ATOM 0 HB3 ALA A 44 4.497 5.537 -0.954 1.00 0.00 H new ATOM 564 N ILE A 45 1.969 6.445 -0.191 1.00 0.00 N ATOM 565 CA ILE A 45 0.959 6.544 0.905 1.00 0.00 C ATOM 566 C ILE A 45 -0.395 6.941 0.309 1.00 0.00 C ATOM 567 O ILE A 45 -1.434 6.494 0.755 1.00 0.00 O ATOM 568 CB ILE A 45 1.406 7.594 1.933 1.00 0.00 C ATOM 569 CG1 ILE A 45 2.630 7.071 2.700 1.00 0.00 C ATOM 570 CG2 ILE A 45 0.270 7.867 2.924 1.00 0.00 C ATOM 571 CD1 ILE A 45 3.315 8.234 3.424 1.00 0.00 C ATOM 0 H ILE A 45 2.808 7.011 -0.063 1.00 0.00 H new ATOM 0 HA ILE A 45 0.867 5.579 1.404 1.00 0.00 H new ATOM 0 HB ILE A 45 1.663 8.517 1.413 1.00 0.00 H new ATOM 0 HG12 ILE A 45 2.324 6.311 3.419 1.00 0.00 H new ATOM 0 HG13 ILE A 45 3.328 6.596 2.011 1.00 0.00 H new ATOM 0 HG21 ILE A 45 0.593 8.612 3.651 1.00 0.00 H new ATOM 0 HG22 ILE A 45 -0.601 8.239 2.385 1.00 0.00 H new ATOM 0 HG23 ILE A 45 0.009 6.944 3.442 1.00 0.00 H new ATOM 0 HD11 ILE A 45 4.183 7.863 3.968 1.00 0.00 H new ATOM 0 HD12 ILE A 45 3.635 8.979 2.695 1.00 0.00 H new ATOM 0 HD13 ILE A 45 2.615 8.689 4.125 1.00 0.00 H new ATOM 583 N THR A 46 -0.396 7.772 -0.698 1.00 0.00 N ATOM 584 CA THR A 46 -1.685 8.189 -1.319 1.00 0.00 C ATOM 585 C THR A 46 -2.461 6.936 -1.746 1.00 0.00 C ATOM 586 O THR A 46 -3.599 6.745 -1.374 1.00 0.00 O ATOM 587 CB THR A 46 -1.386 9.101 -2.530 1.00 0.00 C ATOM 588 OG1 THR A 46 -1.375 10.453 -2.099 1.00 0.00 O ATOM 589 CG2 THR A 46 -2.444 8.934 -3.632 1.00 0.00 C ATOM 0 H THR A 46 0.440 8.180 -1.117 1.00 0.00 H new ATOM 0 HA THR A 46 -2.294 8.747 -0.608 1.00 0.00 H new ATOM 0 HB THR A 46 -0.416 8.819 -2.941 1.00 0.00 H new ATOM 0 HG1 THR A 46 -1.184 11.038 -2.862 1.00 0.00 H new ATOM 0 HG21 THR A 46 -2.204 9.589 -4.469 1.00 0.00 H new ATOM 0 HG22 THR A 46 -2.454 7.899 -3.973 1.00 0.00 H new ATOM 0 HG23 THR A 46 -3.426 9.195 -3.237 1.00 0.00 H new ATOM 597 N GLU A 47 -1.851 6.095 -2.531 1.00 0.00 N ATOM 598 CA GLU A 47 -2.547 4.861 -2.999 1.00 0.00 C ATOM 599 C GLU A 47 -2.885 3.974 -1.803 1.00 0.00 C ATOM 600 O GLU A 47 -3.940 3.377 -1.734 1.00 0.00 O ATOM 601 CB GLU A 47 -1.622 4.100 -3.945 1.00 0.00 C ATOM 602 CG GLU A 47 -1.077 5.065 -4.990 1.00 0.00 C ATOM 603 CD GLU A 47 -0.371 4.282 -6.097 1.00 0.00 C ATOM 604 OE1 GLU A 47 -0.908 3.270 -6.516 1.00 0.00 O ATOM 605 OE2 GLU A 47 0.698 4.707 -6.506 1.00 0.00 O ATOM 0 H GLU A 47 -0.896 6.208 -2.871 1.00 0.00 H new ATOM 0 HA GLU A 47 -3.467 5.134 -3.515 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -0.802 3.648 -3.387 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -2.164 3.288 -4.429 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -1.890 5.657 -5.411 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -0.381 5.764 -4.526 1.00 0.00 H new ATOM 612 N ALA A 48 -1.993 3.886 -0.863 1.00 0.00 N ATOM 613 CA ALA A 48 -2.251 3.036 0.337 1.00 0.00 C ATOM 614 C ALA A 48 -3.538 3.503 1.031 1.00 0.00 C ATOM 615 O ALA A 48 -4.341 2.706 1.475 1.00 0.00 O ATOM 616 CB ALA A 48 -1.070 3.166 1.302 1.00 0.00 C ATOM 0 H ALA A 48 -1.093 4.365 -0.869 1.00 0.00 H new ATOM 0 HA ALA A 48 -2.366 1.995 0.034 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -1.250 2.548 2.182 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -0.157 2.835 0.807 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -0.961 4.207 1.606 1.00 0.00 H new ATOM 622 N ILE A 49 -3.735 4.788 1.134 1.00 0.00 N ATOM 623 CA ILE A 49 -4.964 5.307 1.808 1.00 0.00 C ATOM 624 C ILE A 49 -6.214 4.829 1.066 1.00 0.00 C ATOM 625 O ILE A 49 -7.169 4.393 1.671 1.00 0.00 O ATOM 626 CB ILE A 49 -4.925 6.837 1.839 1.00 0.00 C ATOM 627 CG1 ILE A 49 -3.816 7.286 2.792 1.00 0.00 C ATOM 628 CG2 ILE A 49 -6.268 7.383 2.337 1.00 0.00 C ATOM 629 CD1 ILE A 49 -3.534 8.776 2.585 1.00 0.00 C ATOM 0 H ILE A 49 -3.099 5.504 0.781 1.00 0.00 H new ATOM 0 HA ILE A 49 -4.998 4.928 2.829 1.00 0.00 H new ATOM 0 HB ILE A 49 -4.734 7.216 0.835 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -4.113 7.102 3.824 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -2.911 6.706 2.612 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -6.233 8.472 2.357 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -7.064 7.057 1.667 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -6.463 7.008 3.342 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -2.744 9.095 3.265 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -3.218 8.947 1.556 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -4.439 9.349 2.787 1.00 0.00 H new ATOM 641 N GLN A 50 -6.223 4.901 -0.235 1.00 0.00 N ATOM 642 CA GLN A 50 -7.428 4.442 -0.982 1.00 0.00 C ATOM 643 C GLN A 50 -7.685 2.979 -0.635 1.00 0.00 C ATOM 644 O GLN A 50 -8.805 2.510 -0.646 1.00 0.00 O ATOM 645 CB GLN A 50 -7.191 4.578 -2.491 1.00 0.00 C ATOM 646 CG GLN A 50 -6.449 5.880 -2.772 1.00 0.00 C ATOM 647 CD GLN A 50 -6.485 6.176 -4.272 1.00 0.00 C ATOM 648 OE1 GLN A 50 -5.611 5.609 -5.058 1.00 0.00 O flip ATOM 649 NE2 GLN A 50 -7.318 6.931 -4.734 1.00 0.00 N flip ATOM 0 H GLN A 50 -5.457 5.254 -0.809 1.00 0.00 H new ATOM 0 HA GLN A 50 -8.289 5.051 -0.706 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -6.612 3.730 -2.857 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -8.143 4.567 -3.022 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -6.908 6.699 -2.218 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -5.417 5.803 -2.431 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -8.001 7.374 -4.120 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -7.334 7.121 -5.736 1.00 0.00 H new ATOM 658 N ALA A 51 -6.649 2.261 -0.315 1.00 0.00 N ATOM 659 CA ALA A 51 -6.820 0.830 0.049 1.00 0.00 C ATOM 660 C ALA A 51 -7.623 0.740 1.348 1.00 0.00 C ATOM 661 O ALA A 51 -8.412 -0.164 1.542 1.00 0.00 O ATOM 662 CB ALA A 51 -5.447 0.181 0.243 1.00 0.00 C ATOM 0 H ALA A 51 -5.689 2.604 -0.290 1.00 0.00 H new ATOM 0 HA ALA A 51 -7.350 0.307 -0.747 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -5.575 -0.868 0.510 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -4.876 0.253 -0.683 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -4.911 0.695 1.040 1.00 0.00 H new ATOM 668 N ASN A 52 -7.427 1.675 2.240 1.00 0.00 N ATOM 669 CA ASN A 52 -8.175 1.646 3.526 1.00 0.00 C ATOM 670 C ASN A 52 -9.666 1.887 3.256 1.00 0.00 C ATOM 671 O ASN A 52 -10.521 1.326 3.911 1.00 0.00 O ATOM 672 CB ASN A 52 -7.628 2.741 4.451 1.00 0.00 C ATOM 673 CG ASN A 52 -6.375 2.235 5.173 1.00 0.00 C ATOM 674 OD1 ASN A 52 -6.429 1.266 5.904 1.00 0.00 O ATOM 675 ND2 ASN A 52 -5.239 2.853 4.995 1.00 0.00 N ATOM 0 H ASN A 52 -6.781 2.457 2.131 1.00 0.00 H new ATOM 0 HA ASN A 52 -8.052 0.674 4.004 1.00 0.00 H new ATOM 0 HB2 ASN A 52 -7.389 3.633 3.872 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -8.387 3.027 5.179 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -4.399 2.522 5.469 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -5.192 3.667 4.382 1.00 0.00 H new ATOM 682 N ILE A 53 -9.981 2.708 2.293 1.00 0.00 N ATOM 683 CA ILE A 53 -11.417 2.969 1.981 1.00 0.00 C ATOM 684 C ILE A 53 -11.974 1.723 1.295 1.00 0.00 C ATOM 685 O ILE A 53 -13.113 1.343 1.483 1.00 0.00 O ATOM 686 CB ILE A 53 -11.531 4.201 1.058 1.00 0.00 C ATOM 687 CG1 ILE A 53 -11.449 5.480 1.899 1.00 0.00 C ATOM 688 CG2 ILE A 53 -12.871 4.192 0.307 1.00 0.00 C ATOM 689 CD1 ILE A 53 -10.106 5.535 2.629 1.00 0.00 C ATOM 0 H ILE A 53 -9.310 3.208 1.710 1.00 0.00 H new ATOM 0 HA ILE A 53 -11.984 3.177 2.888 1.00 0.00 H new ATOM 0 HB ILE A 53 -10.714 4.168 0.337 1.00 0.00 H new ATOM 0 HG12 ILE A 53 -11.561 6.355 1.259 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -12.266 5.505 2.620 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -12.932 5.068 -0.338 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -12.942 3.289 -0.299 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -13.691 4.212 1.025 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -10.053 6.446 3.225 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -10.011 4.668 3.282 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -9.295 5.531 1.900 1.00 0.00 H new