USER MOD reduce.3.24.130724 H: found=0, std=0, add=389, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 389 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 26 LYS NZ :NH3+ 155:sc= 0 (180deg=0) USER MOD Set 1.2: A 67 ASN : amide:sc= -6.44! C(o=-6.4!,f=-7.3!) USER MOD Single : A 1 MET CE :methyl 141:sc= -6.33! (180deg=-10.8!) USER MOD Single : A 1 MET N :NH3+ -127:sc= 1.2 (180deg=-0.514) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 LYS NZ :NH3+ -171:sc= -2.18! (180deg=-2.38!) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot -41:sc= 0.188 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 180:sc=-5.18e-05 USER MOD Single : A 13 ASN : amide:sc= -0.114 X(o=-0.11,f=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.0143 USER MOD Single : A 21 LYS NZ :NH3+ -124:sc= -1.53 (180deg=-2.4) USER MOD Single : A 22 ASN :FLIP amide:sc= -3.27! C(o=-4.2!,f=-3.3!) USER MOD Single : A 28 SER OG : rot 5:sc= 0.254! USER MOD Single : A 30 THR OG1 : rot -42:sc= 0.037 USER MOD Single : A 48 THR OG1 : rot 180:sc= -0.0649 USER MOD Single : A 57 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 CYS SG : rot 180:sc= 0.109 USER MOD Single : A 62 THR OG1 : rot 65:sc= 0.16 USER MOD Single : A 63 THR OG1 : rot 180:sc= 0 USER MOD Single : A 65 ASN : amide:sc= -8.21! C(o=-8.2!,f=-9.7!) USER MOD Single : A 68 HIS : no HD1:sc= -0.32 K(o=-0.32,f=-2) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.285 10.062 -1.219 1.00 0.00 N ATOM 2 CA MET A 1 10.500 9.578 -0.048 1.00 0.00 C ATOM 3 C MET A 1 10.773 8.103 0.177 1.00 0.00 C ATOM 4 O MET A 1 11.758 7.557 -0.277 1.00 0.00 O ATOM 5 CB MET A 1 9.009 9.745 -0.320 1.00 0.00 C ATOM 6 CG MET A 1 8.724 11.183 -0.674 1.00 0.00 C ATOM 7 SD MET A 1 8.732 11.379 -2.475 1.00 0.00 S ATOM 8 CE MET A 1 7.474 10.130 -2.843 1.00 0.00 C ATOM 0 H1 MET A 1 11.839 10.898 -0.944 1.00 0.00 H new ATOM 0 H2 MET A 1 11.928 9.311 -1.540 1.00 0.00 H new ATOM 0 H3 MET A 1 10.636 10.316 -1.991 1.00 0.00 H new ATOM 0 HA MET A 1 10.791 10.156 0.829 1.00 0.00 H new ATOM 0 HB2 MET A 1 8.701 9.090 -1.135 1.00 0.00 H new ATOM 0 HB3 MET A 1 8.433 9.454 0.558 1.00 0.00 H new ATOM 0 HG2 MET A 1 7.757 11.483 -0.270 1.00 0.00 H new ATOM 0 HG3 MET A 1 9.473 11.834 -0.224 1.00 0.00 H new ATOM 0 HE1 MET A 1 6.833 10.486 -3.650 1.00 0.00 H new ATOM 0 HE2 MET A 1 7.960 9.203 -3.148 1.00 0.00 H new ATOM 0 HE3 MET A 1 6.871 9.948 -1.954 1.00 0.00 H new ATOM 20 N GLN A 2 9.881 7.454 0.857 1.00 0.00 N ATOM 21 CA GLN A 2 10.038 6.013 1.109 1.00 0.00 C ATOM 22 C GLN A 2 8.644 5.439 1.288 1.00 0.00 C ATOM 23 O GLN A 2 7.988 5.668 2.284 1.00 0.00 O ATOM 24 CB GLN A 2 10.894 5.795 2.362 1.00 0.00 C ATOM 25 CG GLN A 2 12.374 5.810 1.977 1.00 0.00 C ATOM 26 CD GLN A 2 13.227 5.760 3.244 1.00 0.00 C ATOM 27 OE1 GLN A 2 13.774 4.730 3.583 1.00 0.00 O ATOM 28 NE2 GLN A 2 13.365 6.840 3.963 1.00 0.00 N ATOM 0 H GLN A 2 9.039 7.871 1.253 1.00 0.00 H new ATOM 0 HA GLN A 2 10.544 5.516 0.281 1.00 0.00 H new ATOM 0 HB2 GLN A 2 10.690 6.575 3.095 1.00 0.00 H new ATOM 0 HB3 GLN A 2 10.638 4.844 2.829 1.00 0.00 H new ATOM 0 HG2 GLN A 2 12.603 4.958 1.337 1.00 0.00 H new ATOM 0 HG3 GLN A 2 12.604 6.709 1.406 1.00 0.00 H new ATOM 0 HE21 GLN A 2 12.905 7.705 3.678 1.00 0.00 H new ATOM 0 HE22 GLN A 2 13.933 6.820 4.810 1.00 0.00 H new ATOM 37 N CYS A 3 8.167 4.733 0.304 1.00 0.00 N ATOM 38 CA CYS A 3 6.797 4.179 0.395 1.00 0.00 C ATOM 39 C CYS A 3 6.707 2.887 -0.419 1.00 0.00 C ATOM 40 O CYS A 3 6.575 2.912 -1.626 1.00 0.00 O ATOM 41 CB CYS A 3 5.815 5.214 -0.153 1.00 0.00 C ATOM 42 SG CYS A 3 5.969 6.730 0.807 1.00 0.00 S ATOM 0 H CYS A 3 8.669 4.517 -0.558 1.00 0.00 H new ATOM 0 HA CYS A 3 6.553 3.954 1.433 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.023 5.411 -1.205 1.00 0.00 H new ATOM 0 HB3 CYS A 3 4.795 4.833 -0.096 1.00 0.00 H new ATOM 47 N LYS A 4 6.783 1.760 0.233 1.00 0.00 N ATOM 48 CA LYS A 4 6.706 0.463 -0.497 1.00 0.00 C ATOM 49 C LYS A 4 5.601 0.531 -1.552 1.00 0.00 C ATOM 50 O LYS A 4 4.747 1.394 -1.514 1.00 0.00 O ATOM 51 CB LYS A 4 6.396 -0.658 0.497 1.00 0.00 C ATOM 52 CG LYS A 4 7.655 -0.989 1.295 1.00 0.00 C ATOM 53 CD LYS A 4 7.338 -2.075 2.326 1.00 0.00 C ATOM 54 CE LYS A 4 8.570 -2.339 3.198 1.00 0.00 C ATOM 55 NZ LYS A 4 9.811 -2.039 2.427 1.00 0.00 N ATOM 0 H LYS A 4 6.896 1.681 1.244 1.00 0.00 H new ATOM 0 HA LYS A 4 7.659 0.264 -0.988 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.595 -0.351 1.170 1.00 0.00 H new ATOM 0 HB3 LYS A 4 6.045 -1.543 -0.034 1.00 0.00 H new ATOM 0 HG2 LYS A 4 8.444 -1.329 0.624 1.00 0.00 H new ATOM 0 HG3 LYS A 4 8.026 -0.095 1.796 1.00 0.00 H new ATOM 0 HD2 LYS A 4 6.500 -1.764 2.949 1.00 0.00 H new ATOM 0 HD3 LYS A 4 7.036 -2.992 1.820 1.00 0.00 H new ATOM 0 HE2 LYS A 4 8.531 -1.721 4.095 1.00 0.00 H new ATOM 0 HE3 LYS A 4 8.578 -3.378 3.527 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 10.640 -2.362 2.965 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 9.779 -2.531 1.512 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 9.881 -1.014 2.266 1.00 0.00 H new ATOM 69 N THR A 5 5.611 -0.371 -2.496 1.00 0.00 N ATOM 70 CA THR A 5 4.559 -0.352 -3.551 1.00 0.00 C ATOM 71 C THR A 5 4.465 -1.727 -4.218 1.00 0.00 C ATOM 72 O THR A 5 4.350 -1.834 -5.423 1.00 0.00 O ATOM 73 CB THR A 5 4.912 0.703 -4.601 1.00 0.00 C ATOM 74 OG1 THR A 5 6.253 0.512 -5.032 1.00 0.00 O ATOM 75 CG2 THR A 5 4.766 2.097 -3.989 1.00 0.00 C ATOM 0 H THR A 5 6.300 -1.118 -2.582 1.00 0.00 H new ATOM 0 HA THR A 5 3.598 -0.109 -3.097 1.00 0.00 H new ATOM 0 HB THR A 5 4.240 0.608 -5.454 1.00 0.00 H new ATOM 0 HG1 THR A 5 6.479 1.187 -5.706 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.017 2.850 -4.736 1.00 0.00 H new ATOM 0 HG22 THR A 5 3.738 2.243 -3.658 1.00 0.00 H new ATOM 0 HG23 THR A 5 5.439 2.192 -3.137 1.00 0.00 H new ATOM 83 N CYS A 6 4.508 -2.778 -3.446 1.00 0.00 N ATOM 84 CA CYS A 6 4.415 -4.141 -4.040 1.00 0.00 C ATOM 85 C CYS A 6 2.956 -4.604 -4.023 1.00 0.00 C ATOM 86 O CYS A 6 2.060 -3.853 -3.699 1.00 0.00 O ATOM 87 CB CYS A 6 5.262 -5.116 -3.218 1.00 0.00 C ATOM 88 SG CYS A 6 7.011 -4.889 -3.620 1.00 0.00 S ATOM 0 H CYS A 6 4.603 -2.752 -2.431 1.00 0.00 H new ATOM 0 HA CYS A 6 4.781 -4.115 -5.066 1.00 0.00 H new ATOM 0 HB2 CYS A 6 5.098 -4.947 -2.154 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.960 -6.142 -3.428 1.00 0.00 H new ATOM 93 N SER A 7 2.710 -5.839 -4.363 1.00 0.00 N ATOM 94 CA SER A 7 1.308 -6.347 -4.355 1.00 0.00 C ATOM 95 C SER A 7 1.143 -7.341 -3.208 1.00 0.00 C ATOM 96 O SER A 7 0.198 -8.104 -3.161 1.00 0.00 O ATOM 97 CB SER A 7 1.004 -7.037 -5.685 1.00 0.00 C ATOM 98 OG SER A 7 -0.403 -7.188 -5.826 1.00 0.00 O ATOM 0 H SER A 7 3.417 -6.518 -4.646 1.00 0.00 H new ATOM 0 HA SER A 7 0.617 -5.515 -4.220 1.00 0.00 H new ATOM 0 HB2 SER A 7 1.403 -6.450 -6.512 1.00 0.00 H new ATOM 0 HB3 SER A 7 1.491 -8.011 -5.722 1.00 0.00 H new ATOM 0 HG SER A 7 -0.790 -7.464 -4.969 1.00 0.00 H new ATOM 104 N PHE A 8 2.057 -7.331 -2.277 1.00 0.00 N ATOM 105 CA PHE A 8 1.959 -8.264 -1.121 1.00 0.00 C ATOM 106 C PHE A 8 1.827 -7.445 0.167 1.00 0.00 C ATOM 107 O PHE A 8 2.239 -6.303 0.231 1.00 0.00 O ATOM 108 CB PHE A 8 3.217 -9.136 -1.060 1.00 0.00 C ATOM 109 CG PHE A 8 3.033 -10.346 -1.944 1.00 0.00 C ATOM 110 CD1 PHE A 8 3.081 -10.211 -3.336 1.00 0.00 C ATOM 111 CD2 PHE A 8 2.815 -11.603 -1.369 1.00 0.00 C ATOM 112 CE1 PHE A 8 2.910 -11.334 -4.154 1.00 0.00 C ATOM 113 CE2 PHE A 8 2.644 -12.726 -2.187 1.00 0.00 C ATOM 114 CZ PHE A 8 2.692 -12.592 -3.579 1.00 0.00 C ATOM 0 H PHE A 8 2.870 -6.715 -2.268 1.00 0.00 H new ATOM 0 HA PHE A 8 1.087 -8.908 -1.234 1.00 0.00 H new ATOM 0 HB2 PHE A 8 4.086 -8.563 -1.385 1.00 0.00 H new ATOM 0 HB3 PHE A 8 3.407 -9.448 -0.033 1.00 0.00 H new ATOM 0 HD1 PHE A 8 3.250 -9.241 -3.779 1.00 0.00 H new ATOM 0 HD2 PHE A 8 2.779 -11.707 -0.295 1.00 0.00 H new ATOM 0 HE1 PHE A 8 2.946 -11.230 -5.228 1.00 0.00 H new ATOM 0 HE2 PHE A 8 2.475 -13.696 -1.744 1.00 0.00 H new ATOM 0 HZ PHE A 8 2.561 -13.459 -4.210 1.00 0.00 H new ATOM 124 N TYR A 9 1.247 -8.012 1.188 1.00 0.00 N ATOM 125 CA TYR A 9 1.077 -7.262 2.467 1.00 0.00 C ATOM 126 C TYR A 9 2.449 -6.981 3.097 1.00 0.00 C ATOM 127 O TYR A 9 2.559 -6.250 4.060 1.00 0.00 O ATOM 128 CB TYR A 9 0.220 -8.100 3.423 1.00 0.00 C ATOM 129 CG TYR A 9 0.439 -7.652 4.850 1.00 0.00 C ATOM 130 CD1 TYR A 9 0.242 -6.312 5.202 1.00 0.00 C ATOM 131 CD2 TYR A 9 0.847 -8.579 5.818 1.00 0.00 C ATOM 132 CE1 TYR A 9 0.449 -5.897 6.522 1.00 0.00 C ATOM 133 CE2 TYR A 9 1.053 -8.164 7.138 1.00 0.00 C ATOM 134 CZ TYR A 9 0.855 -6.823 7.491 1.00 0.00 C ATOM 135 OH TYR A 9 1.060 -6.414 8.792 1.00 0.00 O ATOM 0 H TYR A 9 0.882 -8.964 1.193 1.00 0.00 H new ATOM 0 HA TYR A 9 0.584 -6.310 2.273 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -0.833 -8.001 3.161 1.00 0.00 H new ATOM 0 HB3 TYR A 9 0.475 -9.155 3.322 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -0.070 -5.598 4.454 1.00 0.00 H new ATOM 0 HD2 TYR A 9 1.002 -9.612 5.546 1.00 0.00 H new ATOM 0 HE1 TYR A 9 0.296 -4.863 6.794 1.00 0.00 H new ATOM 0 HE2 TYR A 9 1.365 -8.878 7.886 1.00 0.00 H new ATOM 0 HH TYR A 9 1.338 -7.180 9.336 1.00 0.00 H new ATOM 145 N THR A 10 3.489 -7.557 2.566 1.00 0.00 N ATOM 146 CA THR A 10 4.843 -7.320 3.144 1.00 0.00 C ATOM 147 C THR A 10 5.885 -7.347 2.025 1.00 0.00 C ATOM 148 O THR A 10 6.206 -8.386 1.484 1.00 0.00 O ATOM 149 CB THR A 10 5.161 -8.412 4.172 1.00 0.00 C ATOM 150 OG1 THR A 10 6.559 -8.663 4.176 1.00 0.00 O ATOM 151 CG2 THR A 10 4.411 -9.696 3.813 1.00 0.00 C ATOM 0 H THR A 10 3.463 -8.180 1.759 1.00 0.00 H new ATOM 0 HA THR A 10 4.864 -6.347 3.635 1.00 0.00 H new ATOM 0 HB THR A 10 4.847 -8.079 5.161 1.00 0.00 H new ATOM 0 HG1 THR A 10 6.764 -9.360 4.834 1.00 0.00 H new ATOM 0 HG21 THR A 10 4.641 -10.469 4.547 1.00 0.00 H new ATOM 0 HG22 THR A 10 3.338 -9.503 3.813 1.00 0.00 H new ATOM 0 HG23 THR A 10 4.719 -10.033 2.823 1.00 0.00 H new ATOM 159 N CYS A 11 6.415 -6.207 1.671 1.00 0.00 N ATOM 160 CA CYS A 11 7.436 -6.163 0.584 1.00 0.00 C ATOM 161 C CYS A 11 8.587 -5.253 1.004 1.00 0.00 C ATOM 162 O CYS A 11 8.532 -4.057 0.804 1.00 0.00 O ATOM 163 CB CYS A 11 6.799 -5.607 -0.688 1.00 0.00 C ATOM 164 SG CYS A 11 7.985 -5.709 -2.052 1.00 0.00 S ATOM 0 H CYS A 11 6.185 -5.305 2.087 1.00 0.00 H new ATOM 0 HA CYS A 11 7.811 -7.169 0.399 1.00 0.00 H new ATOM 0 HB2 CYS A 11 5.898 -6.170 -0.932 1.00 0.00 H new ATOM 0 HB3 CYS A 11 6.495 -4.572 -0.533 1.00 0.00 H new ATOM 169 N PRO A 12 9.602 -5.847 1.572 1.00 0.00 N ATOM 170 CA PRO A 12 10.784 -5.110 2.033 1.00 0.00 C ATOM 171 C PRO A 12 11.683 -4.775 0.842 1.00 0.00 C ATOM 172 O PRO A 12 12.634 -4.028 0.955 1.00 0.00 O ATOM 173 CB PRO A 12 11.473 -6.091 2.984 1.00 0.00 C ATOM 174 CG PRO A 12 10.979 -7.502 2.584 1.00 0.00 C ATOM 175 CD PRO A 12 9.665 -7.303 1.804 1.00 0.00 C ATOM 0 HA PRO A 12 10.546 -4.163 2.516 1.00 0.00 H new ATOM 0 HB2 PRO A 12 12.557 -6.020 2.898 1.00 0.00 H new ATOM 0 HB3 PRO A 12 11.220 -5.870 4.021 1.00 0.00 H new ATOM 0 HG2 PRO A 12 11.721 -8.013 1.970 1.00 0.00 H new ATOM 0 HG3 PRO A 12 10.816 -8.120 3.467 1.00 0.00 H new ATOM 0 HD2 PRO A 12 9.671 -7.857 0.865 1.00 0.00 H new ATOM 0 HD3 PRO A 12 8.805 -7.653 2.375 1.00 0.00 H new ATOM 183 N ASN A 13 11.385 -5.330 -0.299 1.00 0.00 N ATOM 184 CA ASN A 13 12.215 -5.054 -1.505 1.00 0.00 C ATOM 185 C ASN A 13 12.198 -3.554 -1.813 1.00 0.00 C ATOM 186 O ASN A 13 13.096 -2.825 -1.443 1.00 0.00 O ATOM 187 CB ASN A 13 11.651 -5.827 -2.699 1.00 0.00 C ATOM 188 CG ASN A 13 11.983 -7.312 -2.548 1.00 0.00 C ATOM 189 OD1 ASN A 13 12.921 -7.801 -3.145 1.00 0.00 O ATOM 190 ND2 ASN A 13 11.248 -8.056 -1.766 1.00 0.00 N ATOM 0 H ASN A 13 10.601 -5.964 -0.449 1.00 0.00 H new ATOM 0 HA ASN A 13 13.241 -5.371 -1.317 1.00 0.00 H new ATOM 0 HB2 ASN A 13 10.571 -5.689 -2.758 1.00 0.00 H new ATOM 0 HB3 ASN A 13 12.073 -5.442 -3.627 1.00 0.00 H new ATOM 0 HD21 ASN A 13 11.462 -9.047 -1.657 1.00 0.00 H new ATOM 0 HD22 ASN A 13 10.460 -7.646 -1.264 1.00 0.00 H new ATOM 197 N SER A 14 11.187 -3.086 -2.494 1.00 0.00 N ATOM 198 CA SER A 14 11.121 -1.635 -2.831 1.00 0.00 C ATOM 199 C SER A 14 11.035 -0.807 -1.552 1.00 0.00 C ATOM 200 O SER A 14 10.618 -1.284 -0.515 1.00 0.00 O ATOM 201 CB SER A 14 9.881 -1.356 -3.676 1.00 0.00 C ATOM 202 OG SER A 14 9.827 -2.279 -4.756 1.00 0.00 O ATOM 0 H SER A 14 10.404 -3.646 -2.832 1.00 0.00 H new ATOM 0 HA SER A 14 12.019 -1.365 -3.387 1.00 0.00 H new ATOM 0 HB2 SER A 14 8.983 -1.443 -3.064 1.00 0.00 H new ATOM 0 HB3 SER A 14 9.909 -0.335 -4.057 1.00 0.00 H new ATOM 0 HG SER A 14 9.030 -2.102 -5.298 1.00 0.00 H new ATOM 208 N GLU A 15 11.416 0.438 -1.622 1.00 0.00 N ATOM 209 CA GLU A 15 11.345 1.303 -0.415 1.00 0.00 C ATOM 210 C GLU A 15 11.375 2.780 -0.834 1.00 0.00 C ATOM 211 O GLU A 15 10.356 3.377 -1.117 1.00 0.00 O ATOM 212 CB GLU A 15 12.528 1.001 0.509 1.00 0.00 C ATOM 213 CG GLU A 15 13.742 0.584 -0.324 1.00 0.00 C ATOM 214 CD GLU A 15 15.020 1.095 0.346 1.00 0.00 C ATOM 215 OE1 GLU A 15 15.017 1.227 1.560 1.00 0.00 O ATOM 216 OE2 GLU A 15 15.978 1.347 -0.364 1.00 0.00 O ATOM 0 H GLU A 15 11.773 0.892 -2.463 1.00 0.00 H new ATOM 0 HA GLU A 15 10.416 1.101 0.118 1.00 0.00 H new ATOM 0 HB2 GLU A 15 12.769 1.881 1.105 1.00 0.00 H new ATOM 0 HB3 GLU A 15 12.263 0.206 1.206 1.00 0.00 H new ATOM 0 HG2 GLU A 15 13.777 -0.501 -0.418 1.00 0.00 H new ATOM 0 HG3 GLU A 15 13.661 0.989 -1.333 1.00 0.00 H new ATOM 223 N THR A 16 12.537 3.371 -0.854 1.00 0.00 N ATOM 224 CA THR A 16 12.655 4.811 -1.231 1.00 0.00 C ATOM 225 C THR A 16 12.083 5.051 -2.633 1.00 0.00 C ATOM 226 O THR A 16 12.653 4.643 -3.626 1.00 0.00 O ATOM 227 CB THR A 16 14.133 5.206 -1.221 1.00 0.00 C ATOM 228 OG1 THR A 16 14.733 4.764 -0.010 1.00 0.00 O ATOM 229 CG2 THR A 16 14.263 6.726 -1.334 1.00 0.00 C ATOM 0 H THR A 16 13.420 2.915 -0.623 1.00 0.00 H new ATOM 0 HA THR A 16 12.094 5.411 -0.515 1.00 0.00 H new ATOM 0 HB THR A 16 14.637 4.740 -2.068 1.00 0.00 H new ATOM 0 HG1 THR A 16 15.680 5.015 -0.004 1.00 0.00 H new ATOM 0 HG21 THR A 16 15.317 7.003 -1.326 1.00 0.00 H new ATOM 0 HG22 THR A 16 13.806 7.062 -2.265 1.00 0.00 H new ATOM 0 HG23 THR A 16 13.758 7.198 -0.491 1.00 0.00 H new ATOM 237 N CYS A 17 10.969 5.730 -2.716 1.00 0.00 N ATOM 238 CA CYS A 17 10.359 6.028 -4.045 1.00 0.00 C ATOM 239 C CYS A 17 11.110 7.209 -4.669 1.00 0.00 C ATOM 240 O CYS A 17 12.007 7.754 -4.057 1.00 0.00 O ATOM 241 CB CYS A 17 8.869 6.349 -3.853 1.00 0.00 C ATOM 242 SG CYS A 17 7.878 5.076 -4.692 1.00 0.00 S ATOM 0 H CYS A 17 10.453 6.093 -1.915 1.00 0.00 H new ATOM 0 HA CYS A 17 10.437 5.171 -4.714 1.00 0.00 H new ATOM 0 HB2 CYS A 17 8.624 6.378 -2.791 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.640 7.334 -4.260 1.00 0.00 H new ATOM 247 N PRO A 18 10.749 7.550 -5.876 1.00 0.00 N ATOM 248 CA PRO A 18 11.409 8.643 -6.616 1.00 0.00 C ATOM 249 C PRO A 18 11.088 10.018 -6.011 1.00 0.00 C ATOM 250 O PRO A 18 10.206 10.157 -5.188 1.00 0.00 O ATOM 251 CB PRO A 18 10.864 8.492 -8.037 1.00 0.00 C ATOM 252 CG PRO A 18 9.551 7.692 -7.923 1.00 0.00 C ATOM 253 CD PRO A 18 9.645 6.898 -6.610 1.00 0.00 C ATOM 0 HA PRO A 18 12.497 8.583 -6.580 1.00 0.00 H new ATOM 0 HB2 PRO A 18 10.685 9.468 -8.489 1.00 0.00 H new ATOM 0 HB3 PRO A 18 11.580 7.972 -8.673 1.00 0.00 H new ATOM 0 HG2 PRO A 18 8.689 8.359 -7.914 1.00 0.00 H new ATOM 0 HG3 PRO A 18 9.428 7.023 -8.775 1.00 0.00 H new ATOM 0 HD2 PRO A 18 8.712 6.943 -6.049 1.00 0.00 H new ATOM 0 HD3 PRO A 18 9.856 5.845 -6.795 1.00 0.00 H new ATOM 261 N ASP A 19 11.828 11.028 -6.400 1.00 0.00 N ATOM 262 CA ASP A 19 11.605 12.393 -5.835 1.00 0.00 C ATOM 263 C ASP A 19 10.637 13.196 -6.708 1.00 0.00 C ATOM 264 O ASP A 19 11.035 13.910 -7.606 1.00 0.00 O ATOM 265 CB ASP A 19 12.941 13.133 -5.761 1.00 0.00 C ATOM 266 CG ASP A 19 14.040 12.168 -5.313 1.00 0.00 C ATOM 267 OD1 ASP A 19 13.708 11.175 -4.685 1.00 0.00 O ATOM 268 OD2 ASP A 19 15.194 12.437 -5.602 1.00 0.00 O ATOM 0 H ASP A 19 12.579 10.964 -7.087 1.00 0.00 H new ATOM 0 HA ASP A 19 11.173 12.288 -4.840 1.00 0.00 H new ATOM 0 HB2 ASP A 19 13.189 13.555 -6.735 1.00 0.00 H new ATOM 0 HB3 ASP A 19 12.868 13.966 -5.062 1.00 0.00 H new ATOM 273 N GLY A 20 9.371 13.095 -6.428 1.00 0.00 N ATOM 274 CA GLY A 20 8.353 13.859 -7.204 1.00 0.00 C ATOM 275 C GLY A 20 7.079 13.903 -6.375 1.00 0.00 C ATOM 276 O GLY A 20 6.670 14.936 -5.882 1.00 0.00 O ATOM 0 H GLY A 20 8.991 12.509 -5.685 1.00 0.00 H new ATOM 0 HA2 GLY A 20 8.709 14.868 -7.413 1.00 0.00 H new ATOM 0 HA3 GLY A 20 8.167 13.381 -8.166 1.00 0.00 H new ATOM 280 N LYS A 21 6.474 12.768 -6.185 1.00 0.00 N ATOM 281 CA LYS A 21 5.254 12.704 -5.349 1.00 0.00 C ATOM 282 C LYS A 21 5.722 12.736 -3.901 1.00 0.00 C ATOM 283 O LYS A 21 6.769 13.277 -3.620 1.00 0.00 O ATOM 284 CB LYS A 21 4.469 11.430 -5.661 1.00 0.00 C ATOM 285 CG LYS A 21 5.435 10.296 -5.975 1.00 0.00 C ATOM 286 CD LYS A 21 4.726 8.974 -5.752 1.00 0.00 C ATOM 287 CE LYS A 21 5.013 8.034 -6.928 1.00 0.00 C ATOM 288 NZ LYS A 21 6.478 7.781 -7.017 1.00 0.00 N ATOM 0 H LYS A 21 6.777 11.876 -6.577 1.00 0.00 H new ATOM 0 HA LYS A 21 4.583 13.540 -5.547 1.00 0.00 H new ATOM 0 HB2 LYS A 21 3.841 11.161 -4.812 1.00 0.00 H new ATOM 0 HB3 LYS A 21 3.804 11.599 -6.508 1.00 0.00 H new ATOM 0 HG2 LYS A 21 5.781 10.370 -7.006 1.00 0.00 H new ATOM 0 HG3 LYS A 21 6.317 10.364 -5.337 1.00 0.00 H new ATOM 0 HD2 LYS A 21 5.064 8.521 -4.820 1.00 0.00 H new ATOM 0 HD3 LYS A 21 3.652 9.137 -5.657 1.00 0.00 H new ATOM 0 HE2 LYS A 21 4.478 7.094 -6.794 1.00 0.00 H new ATOM 0 HE3 LYS A 21 4.653 8.476 -7.857 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 6.818 8.040 -7.965 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 6.973 8.353 -6.304 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 6.667 6.773 -6.844 1.00 0.00 H new ATOM 302 N ASN A 22 4.996 12.203 -2.967 1.00 0.00 N ATOM 303 CA ASN A 22 5.508 12.310 -1.566 1.00 0.00 C ATOM 304 C ASN A 22 4.730 11.471 -0.570 1.00 0.00 C ATOM 305 O ASN A 22 4.540 11.889 0.555 1.00 0.00 O ATOM 306 CB ASN A 22 5.391 13.767 -1.128 1.00 0.00 C ATOM 307 CG ASN A 22 6.744 14.465 -1.300 1.00 0.00 C ATOM 308 OD1 ASN A 22 6.931 15.247 -2.334 1.00 0.00 O flip ATOM 309 ND2 ASN A 22 7.636 14.296 -0.493 1.00 0.00 N flip ATOM 0 H ASN A 22 4.108 11.717 -3.094 1.00 0.00 H new ATOM 0 HA ASN A 22 6.535 11.946 -1.573 1.00 0.00 H new ATOM 0 HB2 ASN A 22 4.630 14.275 -1.720 1.00 0.00 H new ATOM 0 HB3 ASN A 22 5.073 13.820 -0.087 1.00 0.00 H new ATOM 0 HD21 ASN A 22 7.487 13.686 0.311 1.00 0.00 H new ATOM 0 HD22 ASN A 22 8.534 14.764 -0.620 1.00 0.00 H new ATOM 316 N ILE A 23 4.289 10.304 -0.906 1.00 0.00 N ATOM 317 CA ILE A 23 3.568 9.553 0.139 1.00 0.00 C ATOM 318 C ILE A 23 3.519 8.065 -0.151 1.00 0.00 C ATOM 319 O ILE A 23 3.921 7.579 -1.190 1.00 0.00 O ATOM 320 CB ILE A 23 2.158 10.124 0.300 1.00 0.00 C ATOM 321 CG1 ILE A 23 2.015 10.657 1.709 1.00 0.00 C ATOM 322 CG2 ILE A 23 1.088 9.048 0.078 1.00 0.00 C ATOM 323 CD1 ILE A 23 0.608 11.204 1.867 1.00 0.00 C ATOM 0 H ILE A 23 4.389 9.853 -1.815 1.00 0.00 H new ATOM 0 HA ILE A 23 4.116 9.669 1.074 1.00 0.00 H new ATOM 0 HB ILE A 23 2.017 10.911 -0.441 1.00 0.00 H new ATOM 0 HG12 ILE A 23 2.199 9.866 2.436 1.00 0.00 H new ATOM 0 HG13 ILE A 23 2.751 11.439 1.896 1.00 0.00 H new ATOM 0 HG21 ILE A 23 0.098 9.488 0.200 1.00 0.00 H new ATOM 0 HG22 ILE A 23 1.183 8.643 -0.929 1.00 0.00 H new ATOM 0 HG23 ILE A 23 1.221 8.247 0.805 1.00 0.00 H new ATOM 0 HD11 ILE A 23 0.481 11.595 2.877 1.00 0.00 H new ATOM 0 HD12 ILE A 23 0.446 12.004 1.145 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -0.114 10.406 1.693 1.00 0.00 H new ATOM 335 N CYS A 24 3.007 7.357 0.805 1.00 0.00 N ATOM 336 CA CYS A 24 2.873 5.896 0.706 1.00 0.00 C ATOM 337 C CYS A 24 1.394 5.566 0.774 1.00 0.00 C ATOM 338 O CYS A 24 0.844 5.450 1.845 1.00 0.00 O ATOM 339 CB CYS A 24 3.564 5.258 1.909 1.00 0.00 C ATOM 340 SG CYS A 24 4.943 6.295 2.485 1.00 0.00 S ATOM 0 H CYS A 24 2.665 7.751 1.681 1.00 0.00 H new ATOM 0 HA CYS A 24 3.316 5.528 -0.219 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.845 5.120 2.716 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.934 4.269 1.639 1.00 0.00 H new ATOM 345 N VAL A 25 0.744 5.435 -0.347 1.00 0.00 N ATOM 346 CA VAL A 25 -0.711 5.137 -0.322 1.00 0.00 C ATOM 347 C VAL A 25 -0.950 3.682 -0.722 1.00 0.00 C ATOM 348 O VAL A 25 -0.560 3.247 -1.787 1.00 0.00 O ATOM 349 CB VAL A 25 -1.428 6.074 -1.293 1.00 0.00 C ATOM 350 CG1 VAL A 25 -0.994 7.511 -1.018 1.00 0.00 C ATOM 351 CG2 VAL A 25 -1.074 5.708 -2.732 1.00 0.00 C ATOM 0 H VAL A 25 1.157 5.521 -1.276 1.00 0.00 H new ATOM 0 HA VAL A 25 -1.101 5.290 0.684 1.00 0.00 H new ATOM 0 HB VAL A 25 -2.505 5.977 -1.154 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -1.503 8.183 -1.709 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -1.252 7.779 0.006 1.00 0.00 H new ATOM 0 HG13 VAL A 25 0.084 7.598 -1.155 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -1.590 6.382 -3.416 1.00 0.00 H new ATOM 0 HG22 VAL A 25 0.003 5.799 -2.876 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -1.381 4.682 -2.933 1.00 0.00 H new ATOM 361 N LYS A 26 -1.586 2.923 0.129 1.00 0.00 N ATOM 362 CA LYS A 26 -1.844 1.493 -0.199 1.00 0.00 C ATOM 363 C LYS A 26 -3.345 1.199 -0.122 1.00 0.00 C ATOM 364 O LYS A 26 -4.069 1.796 0.652 1.00 0.00 O ATOM 365 CB LYS A 26 -1.089 0.597 0.790 1.00 0.00 C ATOM 366 CG LYS A 26 -1.708 0.715 2.186 1.00 0.00 C ATOM 367 CD LYS A 26 -1.674 -0.653 2.872 1.00 0.00 C ATOM 368 CE LYS A 26 -2.648 -0.659 4.052 1.00 0.00 C ATOM 369 NZ LYS A 26 -2.391 -1.855 4.903 1.00 0.00 N ATOM 0 H LYS A 26 -1.937 3.231 1.036 1.00 0.00 H new ATOM 0 HA LYS A 26 -1.496 1.290 -1.212 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -1.125 -0.439 0.454 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -0.038 0.885 0.824 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -1.159 1.446 2.779 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -2.735 1.072 2.112 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -1.943 -1.434 2.161 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -0.664 -0.872 3.220 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -2.529 0.251 4.640 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -3.676 -0.672 3.689 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -2.714 -1.667 5.873 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -2.907 -2.672 4.519 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -1.372 -2.062 4.912 1.00 0.00 H new ATOM 383 N ARG A 27 -3.808 0.270 -0.914 1.00 0.00 N ATOM 384 CA ARG A 27 -5.256 -0.094 -0.895 1.00 0.00 C ATOM 385 C ARG A 27 -5.425 -1.356 -0.051 1.00 0.00 C ATOM 386 O ARG A 27 -4.465 -2.036 0.252 1.00 0.00 O ATOM 387 CB ARG A 27 -5.733 -0.384 -2.319 1.00 0.00 C ATOM 388 CG ARG A 27 -6.037 0.928 -3.048 1.00 0.00 C ATOM 389 CD ARG A 27 -4.918 1.939 -2.789 1.00 0.00 C ATOM 390 NE ARG A 27 -5.007 3.045 -3.784 1.00 0.00 N ATOM 391 CZ ARG A 27 -4.788 2.806 -5.048 1.00 0.00 C ATOM 392 NH1 ARG A 27 -4.308 1.652 -5.424 1.00 0.00 N ATOM 393 NH2 ARG A 27 -5.046 3.726 -5.938 1.00 0.00 N ATOM 0 H ARG A 27 -3.242 -0.257 -1.579 1.00 0.00 H new ATOM 0 HA ARG A 27 -5.839 0.728 -0.479 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -4.969 -0.942 -2.861 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -6.625 -1.010 -2.292 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -6.134 0.746 -4.118 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -6.990 1.332 -2.706 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -5.001 2.338 -1.778 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -3.947 1.449 -2.860 1.00 0.00 H new ATOM 0 HE ARG A 27 -5.239 3.989 -3.477 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -4.103 0.934 -4.729 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -4.138 1.468 -6.413 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -5.418 4.629 -5.645 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -4.876 3.541 -6.927 1.00 0.00 H new ATOM 407 N SER A 28 -6.627 -1.687 0.333 1.00 0.00 N ATOM 408 CA SER A 28 -6.810 -2.916 1.149 1.00 0.00 C ATOM 409 C SER A 28 -8.267 -3.372 1.087 1.00 0.00 C ATOM 410 O SER A 28 -9.173 -2.649 1.451 1.00 0.00 O ATOM 411 CB SER A 28 -6.418 -2.628 2.598 1.00 0.00 C ATOM 412 OG SER A 28 -7.481 -1.943 3.246 1.00 0.00 O ATOM 0 H SER A 28 -7.478 -1.167 0.120 1.00 0.00 H new ATOM 0 HA SER A 28 -6.175 -3.709 0.753 1.00 0.00 H new ATOM 0 HB2 SER A 28 -6.199 -3.560 3.120 1.00 0.00 H new ATOM 0 HB3 SER A 28 -5.510 -2.025 2.628 1.00 0.00 H new ATOM 0 HG SER A 28 -8.247 -1.878 2.638 1.00 0.00 H new ATOM 418 N TRP A 29 -8.496 -4.579 0.651 1.00 0.00 N ATOM 419 CA TRP A 29 -9.885 -5.099 0.588 1.00 0.00 C ATOM 420 C TRP A 29 -9.925 -6.439 1.306 1.00 0.00 C ATOM 421 O TRP A 29 -8.909 -6.942 1.724 1.00 0.00 O ATOM 422 CB TRP A 29 -10.337 -5.274 -0.860 1.00 0.00 C ATOM 423 CG TRP A 29 -9.337 -6.056 -1.656 1.00 0.00 C ATOM 424 CD1 TRP A 29 -9.573 -7.265 -2.205 1.00 0.00 C ATOM 425 CD2 TRP A 29 -7.972 -5.702 -2.026 1.00 0.00 C ATOM 426 NE1 TRP A 29 -8.448 -7.678 -2.888 1.00 0.00 N ATOM 427 CE2 TRP A 29 -7.434 -6.750 -2.807 1.00 0.00 C ATOM 428 CE3 TRP A 29 -7.160 -4.590 -1.763 1.00 0.00 C ATOM 429 CZ2 TRP A 29 -6.140 -6.695 -3.313 1.00 0.00 C ATOM 430 CZ3 TRP A 29 -5.848 -4.527 -2.270 1.00 0.00 C ATOM 431 CH2 TRP A 29 -5.341 -5.581 -3.047 1.00 0.00 C ATOM 0 H TRP A 29 -7.776 -5.229 0.335 1.00 0.00 H new ATOM 0 HA TRP A 29 -10.560 -4.389 1.065 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -11.300 -5.783 -0.883 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -10.483 -4.296 -1.318 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -10.495 -7.821 -2.123 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -8.376 -8.562 -3.391 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -7.544 -3.775 -1.167 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 -5.755 -7.510 -3.909 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -5.230 -3.666 -2.061 1.00 0.00 H new ATOM 0 HH2 TRP A 29 -4.336 -5.530 -3.438 1.00 0.00 H new ATOM 442 N THR A 30 -11.083 -7.014 1.469 1.00 0.00 N ATOM 443 CA THR A 30 -11.174 -8.314 2.182 1.00 0.00 C ATOM 444 C THR A 30 -11.271 -9.466 1.178 1.00 0.00 C ATOM 445 O THR A 30 -11.131 -10.620 1.529 1.00 0.00 O ATOM 446 CB THR A 30 -12.414 -8.307 3.071 1.00 0.00 C ATOM 447 OG1 THR A 30 -12.322 -9.361 4.020 1.00 0.00 O ATOM 448 CG2 THR A 30 -13.658 -8.497 2.208 1.00 0.00 C ATOM 0 H THR A 30 -11.971 -6.638 1.138 1.00 0.00 H new ATOM 0 HA THR A 30 -10.280 -8.454 2.789 1.00 0.00 H new ATOM 0 HB THR A 30 -12.482 -7.355 3.597 1.00 0.00 H new ATOM 0 HG1 THR A 30 -11.977 -10.167 3.582 1.00 0.00 H new ATOM 0 HG21 THR A 30 -14.545 -8.492 2.842 1.00 0.00 H new ATOM 0 HG22 THR A 30 -13.726 -7.686 1.483 1.00 0.00 H new ATOM 0 HG23 THR A 30 -13.594 -9.449 1.681 1.00 0.00 H new ATOM 568 N ARG A 39 -7.753 -10.110 3.965 1.00 0.00 N ATOM 569 CA ARG A 39 -7.589 -8.750 3.386 1.00 0.00 C ATOM 570 C ARG A 39 -6.348 -8.687 2.496 1.00 0.00 C ATOM 571 O ARG A 39 -5.229 -8.728 2.966 1.00 0.00 O ATOM 572 CB ARG A 39 -7.450 -7.732 4.521 1.00 0.00 C ATOM 573 CG ARG A 39 -8.203 -6.450 4.157 1.00 0.00 C ATOM 574 CD ARG A 39 -8.289 -5.541 5.386 1.00 0.00 C ATOM 575 NE ARG A 39 -9.311 -6.076 6.327 1.00 0.00 N ATOM 576 CZ ARG A 39 -9.520 -5.483 7.471 1.00 0.00 C ATOM 577 NH1 ARG A 39 -9.538 -4.179 7.536 1.00 0.00 N ATOM 578 NH2 ARG A 39 -9.712 -6.193 8.549 1.00 0.00 N ATOM 0 HA ARG A 39 -8.465 -8.520 2.780 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -7.847 -8.148 5.447 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -6.397 -7.510 4.697 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -7.692 -5.934 3.345 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -9.204 -6.693 3.800 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -7.319 -5.485 5.879 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -8.552 -4.527 5.084 1.00 0.00 H new ATOM 0 HE ARG A 39 -9.848 -6.906 6.078 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -9.389 -3.624 6.693 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -9.701 -3.715 8.430 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -9.699 -7.212 8.498 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -9.875 -5.729 9.443 1.00 0.00 H new ATOM 592 N GLU A 40 -6.542 -8.550 1.213 1.00 0.00 N ATOM 593 CA GLU A 40 -5.374 -8.441 0.292 1.00 0.00 C ATOM 594 C GLU A 40 -5.080 -6.953 0.097 1.00 0.00 C ATOM 595 O GLU A 40 -5.985 -6.152 0.012 1.00 0.00 O ATOM 596 CB GLU A 40 -5.702 -9.082 -1.061 1.00 0.00 C ATOM 597 CG GLU A 40 -6.726 -10.201 -0.878 1.00 0.00 C ATOM 598 CD GLU A 40 -6.147 -11.279 0.041 1.00 0.00 C ATOM 599 OE1 GLU A 40 -5.885 -10.971 1.191 1.00 0.00 O ATOM 600 OE2 GLU A 40 -5.974 -12.394 -0.424 1.00 0.00 O ATOM 0 H GLU A 40 -7.456 -8.509 0.763 1.00 0.00 H new ATOM 0 HA GLU A 40 -4.511 -8.957 0.713 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -6.094 -8.328 -1.744 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -4.794 -9.480 -1.513 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -7.646 -9.800 -0.452 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -6.985 -10.633 -1.845 1.00 0.00 H new ATOM 607 N ILE A 41 -3.838 -6.559 0.053 1.00 0.00 N ATOM 608 CA ILE A 41 -3.553 -5.104 -0.104 1.00 0.00 C ATOM 609 C ILE A 41 -2.474 -4.854 -1.157 1.00 0.00 C ATOM 610 O ILE A 41 -1.595 -5.664 -1.381 1.00 0.00 O ATOM 611 CB ILE A 41 -3.067 -4.543 1.233 1.00 0.00 C ATOM 612 CG1 ILE A 41 -1.754 -5.229 1.616 1.00 0.00 C ATOM 613 CG2 ILE A 41 -4.116 -4.802 2.314 1.00 0.00 C ATOM 614 CD1 ILE A 41 -0.578 -4.364 1.161 1.00 0.00 C ATOM 0 H ILE A 41 -3.022 -7.167 0.117 1.00 0.00 H new ATOM 0 HA ILE A 41 -4.472 -4.613 -0.425 1.00 0.00 H new ATOM 0 HB ILE A 41 -2.908 -3.469 1.142 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -1.712 -5.382 2.694 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -1.696 -6.214 1.152 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -3.765 -4.401 3.265 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -5.051 -4.315 2.037 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -4.280 -5.875 2.412 1.00 0.00 H new ATOM 0 HD11 ILE A 41 0.358 -4.851 1.433 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -0.619 -4.234 0.080 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -0.634 -3.389 1.646 1.00 0.00 H new ATOM 626 N ARG A 42 -2.525 -3.706 -1.775 1.00 0.00 N ATOM 627 CA ARG A 42 -1.502 -3.338 -2.788 1.00 0.00 C ATOM 628 C ARG A 42 -0.919 -1.991 -2.374 1.00 0.00 C ATOM 629 O ARG A 42 -1.285 -1.448 -1.352 1.00 0.00 O ATOM 630 CB ARG A 42 -2.146 -3.223 -4.172 1.00 0.00 C ATOM 631 CG ARG A 42 -3.299 -2.222 -4.129 1.00 0.00 C ATOM 632 CD ARG A 42 -4.169 -2.393 -5.378 1.00 0.00 C ATOM 633 NE ARG A 42 -3.296 -2.492 -6.584 1.00 0.00 N ATOM 634 CZ ARG A 42 -3.771 -2.191 -7.761 1.00 0.00 C ATOM 635 NH1 ARG A 42 -4.160 -0.972 -8.016 1.00 0.00 N ATOM 636 NH2 ARG A 42 -3.857 -3.109 -8.685 1.00 0.00 N ATOM 0 H ARG A 42 -3.243 -2.999 -1.617 1.00 0.00 H new ATOM 0 HA ARG A 42 -0.724 -4.099 -2.841 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -1.403 -2.903 -4.903 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -2.512 -4.198 -4.494 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -3.897 -2.378 -3.231 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -2.910 -1.205 -4.080 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -4.783 -3.289 -5.286 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -4.850 -1.548 -5.478 1.00 0.00 H new ATOM 0 HE ARG A 42 -2.327 -2.795 -6.488 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -4.093 -0.254 -7.295 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -4.531 -0.737 -8.937 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -3.553 -4.062 -8.487 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -4.229 -2.873 -9.605 1.00 0.00 H new ATOM 650 N ARG A 43 -0.020 -1.435 -3.129 1.00 0.00 N ATOM 651 CA ARG A 43 0.543 -0.122 -2.709 1.00 0.00 C ATOM 652 C ARG A 43 1.190 0.607 -3.879 1.00 0.00 C ATOM 653 O ARG A 43 1.596 0.021 -4.863 1.00 0.00 O ATOM 654 CB ARG A 43 1.581 -0.340 -1.610 1.00 0.00 C ATOM 655 CG ARG A 43 2.340 -1.637 -1.876 1.00 0.00 C ATOM 656 CD ARG A 43 1.842 -2.720 -0.921 1.00 0.00 C ATOM 657 NE ARG A 43 2.664 -2.697 0.322 1.00 0.00 N ATOM 658 CZ ARG A 43 2.380 -1.854 1.276 1.00 0.00 C ATOM 659 NH1 ARG A 43 2.622 -0.580 1.116 1.00 0.00 N ATOM 660 NH2 ARG A 43 1.852 -2.283 2.390 1.00 0.00 N ATOM 0 H ARG A 43 0.345 -1.820 -4.000 1.00 0.00 H new ATOM 0 HA ARG A 43 -0.276 0.493 -2.336 1.00 0.00 H new ATOM 0 HB2 ARG A 43 2.275 0.500 -1.579 1.00 0.00 H new ATOM 0 HB3 ARG A 43 1.092 -0.386 -0.637 1.00 0.00 H new ATOM 0 HG2 ARG A 43 2.193 -1.952 -2.909 1.00 0.00 H new ATOM 0 HG3 ARG A 43 3.410 -1.480 -1.739 1.00 0.00 H new ATOM 0 HD2 ARG A 43 0.792 -2.553 -0.680 1.00 0.00 H new ATOM 0 HD3 ARG A 43 1.908 -3.699 -1.396 1.00 0.00 H new ATOM 0 HE ARG A 43 3.449 -3.340 0.427 1.00 0.00 H new ATOM 0 HH11 ARG A 43 3.033 -0.244 0.245 1.00 0.00 H new ATOM 0 HH12 ARG A 43 2.400 0.079 1.862 1.00 0.00 H new ATOM 0 HH21 ARG A 43 1.662 -3.277 2.514 1.00 0.00 H new ATOM 0 HH22 ARG A 43 1.630 -1.624 3.136 1.00 0.00 H new ATOM 674 N GLU A 44 1.298 1.897 -3.749 1.00 0.00 N ATOM 675 CA GLU A 44 1.927 2.730 -4.801 1.00 0.00 C ATOM 676 C GLU A 44 2.307 4.055 -4.155 1.00 0.00 C ATOM 677 O GLU A 44 1.700 4.470 -3.186 1.00 0.00 O ATOM 678 CB GLU A 44 0.940 2.982 -5.940 1.00 0.00 C ATOM 679 CG GLU A 44 1.219 2.005 -7.085 1.00 0.00 C ATOM 680 CD GLU A 44 1.922 2.744 -8.228 1.00 0.00 C ATOM 681 OE1 GLU A 44 2.116 3.941 -8.103 1.00 0.00 O ATOM 682 OE2 GLU A 44 2.251 2.098 -9.210 1.00 0.00 O ATOM 0 H GLU A 44 0.968 2.419 -2.937 1.00 0.00 H new ATOM 0 HA GLU A 44 2.801 2.226 -5.215 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -0.082 2.858 -5.583 1.00 0.00 H new ATOM 0 HB3 GLU A 44 1.032 4.009 -6.294 1.00 0.00 H new ATOM 0 HG2 GLU A 44 1.842 1.183 -6.732 1.00 0.00 H new ATOM 0 HG3 GLU A 44 0.286 1.568 -7.440 1.00 0.00 H new ATOM 689 N CYS A 45 3.292 4.732 -4.657 1.00 0.00 N ATOM 690 CA CYS A 45 3.662 6.024 -4.024 1.00 0.00 C ATOM 691 C CYS A 45 2.840 7.145 -4.658 1.00 0.00 C ATOM 692 O CYS A 45 2.620 7.177 -5.853 1.00 0.00 O ATOM 693 CB CYS A 45 5.159 6.313 -4.216 1.00 0.00 C ATOM 694 SG CYS A 45 6.161 4.928 -3.626 1.00 0.00 S ATOM 0 H CYS A 45 3.851 4.456 -5.464 1.00 0.00 H new ATOM 0 HA CYS A 45 3.455 5.966 -2.955 1.00 0.00 H new ATOM 0 HB2 CYS A 45 5.367 6.495 -5.271 1.00 0.00 H new ATOM 0 HB3 CYS A 45 5.431 7.220 -3.677 1.00 0.00 H new ATOM 699 N ALA A 46 2.380 8.059 -3.857 1.00 0.00 N ATOM 700 CA ALA A 46 1.566 9.185 -4.385 1.00 0.00 C ATOM 701 C ALA A 46 1.651 10.344 -3.404 1.00 0.00 C ATOM 702 O ALA A 46 1.962 10.157 -2.251 1.00 0.00 O ATOM 703 CB ALA A 46 0.107 8.748 -4.513 1.00 0.00 C ATOM 0 H ALA A 46 2.534 8.075 -2.849 1.00 0.00 H new ATOM 0 HA ALA A 46 1.941 9.485 -5.363 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -0.488 9.575 -4.900 1.00 0.00 H new ATOM 0 HB2 ALA A 46 0.039 7.901 -5.196 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -0.272 8.455 -3.534 1.00 0.00 H new ATOM 709 N ALA A 47 1.361 11.532 -3.843 1.00 0.00 N ATOM 710 CA ALA A 47 1.406 12.693 -2.916 1.00 0.00 C ATOM 711 C ALA A 47 -0.020 12.973 -2.461 1.00 0.00 C ATOM 712 O ALA A 47 -0.426 14.104 -2.276 1.00 0.00 O ATOM 713 CB ALA A 47 1.957 13.910 -3.650 1.00 0.00 C ATOM 0 H ALA A 47 1.095 11.751 -4.803 1.00 0.00 H new ATOM 0 HA ALA A 47 2.048 12.480 -2.061 1.00 0.00 H new ATOM 0 HB1 ALA A 47 1.990 14.761 -2.970 1.00 0.00 H new ATOM 0 HB2 ALA A 47 2.963 13.694 -4.009 1.00 0.00 H new ATOM 0 HB3 ALA A 47 1.313 14.147 -4.497 1.00 0.00 H new ATOM 719 N THR A 48 -0.787 11.935 -2.318 1.00 0.00 N ATOM 720 CA THR A 48 -2.209 12.095 -1.916 1.00 0.00 C ATOM 721 C THR A 48 -2.453 11.570 -0.506 1.00 0.00 C ATOM 722 O THR A 48 -1.554 11.399 0.290 1.00 0.00 O ATOM 723 CB THR A 48 -3.087 11.278 -2.855 1.00 0.00 C ATOM 724 OG1 THR A 48 -2.358 10.967 -4.035 1.00 0.00 O ATOM 725 CG2 THR A 48 -4.340 12.076 -3.214 1.00 0.00 C ATOM 0 H THR A 48 -0.488 10.971 -2.464 1.00 0.00 H new ATOM 0 HA THR A 48 -2.446 13.158 -1.957 1.00 0.00 H new ATOM 0 HB THR A 48 -3.384 10.353 -2.361 1.00 0.00 H new ATOM 0 HG1 THR A 48 -2.922 10.440 -4.639 1.00 0.00 H new ATOM 0 HG21 THR A 48 -4.966 11.488 -3.886 1.00 0.00 H new ATOM 0 HG22 THR A 48 -4.898 12.305 -2.306 1.00 0.00 H new ATOM 0 HG23 THR A 48 -4.051 13.005 -3.706 1.00 0.00 H new ATOM 830 N LEU A 56 -11.986 0.283 -2.440 1.00 0.00 N ATOM 831 CA LEU A 56 -10.740 -0.062 -1.706 1.00 0.00 C ATOM 832 C LEU A 56 -10.455 0.982 -0.633 1.00 0.00 C ATOM 833 O LEU A 56 -10.788 2.143 -0.767 1.00 0.00 O ATOM 834 CB LEU A 56 -9.570 -0.098 -2.697 1.00 0.00 C ATOM 835 CG LEU A 56 -8.937 -1.493 -2.731 1.00 0.00 C ATOM 836 CD1 LEU A 56 -10.030 -2.559 -2.751 1.00 0.00 C ATOM 837 CD2 LEU A 56 -8.079 -1.627 -3.991 1.00 0.00 C ATOM 0 HA LEU A 56 -10.862 -1.036 -1.231 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -9.921 0.173 -3.693 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -8.821 0.641 -2.411 1.00 0.00 H new ATOM 0 HG LEU A 56 -8.318 -1.629 -1.844 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -9.573 -3.548 -2.775 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -10.646 -2.466 -1.857 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -10.653 -2.425 -3.636 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -7.627 -2.618 -4.019 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -8.704 -1.488 -4.873 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -7.295 -0.870 -3.979 1.00 0.00 H new ATOM 849 N THR A 57 -9.826 0.570 0.430 1.00 0.00 N ATOM 850 CA THR A 57 -9.498 1.523 1.521 1.00 0.00 C ATOM 851 C THR A 57 -8.059 2.007 1.336 1.00 0.00 C ATOM 852 O THR A 57 -7.153 1.219 1.132 1.00 0.00 O ATOM 853 CB THR A 57 -9.640 0.812 2.874 1.00 0.00 C ATOM 854 OG1 THR A 57 -11.016 0.748 3.226 1.00 0.00 O ATOM 855 CG2 THR A 57 -8.873 1.581 3.954 1.00 0.00 C ATOM 0 H THR A 57 -9.524 -0.391 0.590 1.00 0.00 H new ATOM 0 HA THR A 57 -10.177 2.376 1.493 1.00 0.00 H new ATOM 0 HB THR A 57 -9.230 -0.195 2.796 1.00 0.00 H new ATOM 0 HG1 THR A 57 -11.112 0.293 4.089 1.00 0.00 H new ATOM 0 HG21 THR A 57 -8.980 1.069 4.910 1.00 0.00 H new ATOM 0 HG22 THR A 57 -7.818 1.631 3.685 1.00 0.00 H new ATOM 0 HG23 THR A 57 -9.275 2.591 4.036 1.00 0.00 H new ATOM 863 N VAL A 58 -7.842 3.293 1.405 1.00 0.00 N ATOM 864 CA VAL A 58 -6.469 3.830 1.238 1.00 0.00 C ATOM 865 C VAL A 58 -5.864 4.105 2.601 1.00 0.00 C ATOM 866 O VAL A 58 -6.555 4.297 3.582 1.00 0.00 O ATOM 867 CB VAL A 58 -6.500 5.157 0.482 1.00 0.00 C ATOM 868 CG1 VAL A 58 -5.098 5.501 -0.034 1.00 0.00 C ATOM 869 CG2 VAL A 58 -7.478 5.068 -0.691 1.00 0.00 C ATOM 0 H VAL A 58 -8.563 3.995 1.571 1.00 0.00 H new ATOM 0 HA VAL A 58 -5.884 3.094 0.686 1.00 0.00 H new ATOM 0 HB VAL A 58 -6.830 5.942 1.162 1.00 0.00 H new ATOM 0 HG11 VAL A 58 -5.131 6.449 -0.572 1.00 0.00 H new ATOM 0 HG12 VAL A 58 -4.411 5.585 0.808 1.00 0.00 H new ATOM 0 HG13 VAL A 58 -4.754 4.714 -0.706 1.00 0.00 H new ATOM 0 HG21 VAL A 58 -7.494 6.018 -1.224 1.00 0.00 H new ATOM 0 HG22 VAL A 58 -7.161 4.276 -1.370 1.00 0.00 H new ATOM 0 HG23 VAL A 58 -8.477 4.846 -0.316 1.00 0.00 H new ATOM 879 N PHE A 59 -4.577 4.170 2.653 1.00 0.00 N ATOM 880 CA PHE A 59 -3.897 4.482 3.923 1.00 0.00 C ATOM 881 C PHE A 59 -2.549 5.096 3.576 1.00 0.00 C ATOM 882 O PHE A 59 -1.601 4.405 3.255 1.00 0.00 O ATOM 883 CB PHE A 59 -3.704 3.216 4.744 1.00 0.00 C ATOM 884 CG PHE A 59 -2.850 3.559 5.928 1.00 0.00 C ATOM 885 CD1 PHE A 59 -1.462 3.480 5.823 1.00 0.00 C ATOM 886 CD2 PHE A 59 -3.447 3.968 7.123 1.00 0.00 C ATOM 887 CE1 PHE A 59 -0.659 3.809 6.921 1.00 0.00 C ATOM 888 CE2 PHE A 59 -2.647 4.299 8.224 1.00 0.00 C ATOM 889 CZ PHE A 59 -1.250 4.218 8.122 1.00 0.00 C ATOM 0 H PHE A 59 -3.957 4.018 1.858 1.00 0.00 H new ATOM 0 HA PHE A 59 -4.493 5.174 4.518 1.00 0.00 H new ATOM 0 HB2 PHE A 59 -4.667 2.822 5.070 1.00 0.00 H new ATOM 0 HB3 PHE A 59 -3.229 2.440 4.143 1.00 0.00 H new ATOM 0 HD1 PHE A 59 -1.007 3.165 4.895 1.00 0.00 H new ATOM 0 HD2 PHE A 59 -4.523 4.029 7.198 1.00 0.00 H new ATOM 0 HE1 PHE A 59 0.416 3.747 6.842 1.00 0.00 H new ATOM 0 HE2 PHE A 59 -3.105 4.616 9.150 1.00 0.00 H new ATOM 0 HZ PHE A 59 -0.631 4.471 8.970 1.00 0.00 H new ATOM 899 N CYS A 60 -2.468 6.397 3.589 1.00 0.00 N ATOM 900 CA CYS A 60 -1.195 7.056 3.209 1.00 0.00 C ATOM 901 C CYS A 60 -0.341 7.358 4.432 1.00 0.00 C ATOM 902 O CYS A 60 -0.799 7.338 5.558 1.00 0.00 O ATOM 903 CB CYS A 60 -1.495 8.366 2.500 1.00 0.00 C ATOM 904 SG CYS A 60 -2.538 9.383 3.567 1.00 0.00 S ATOM 0 H CYS A 60 -3.227 7.028 3.846 1.00 0.00 H new ATOM 0 HA CYS A 60 -0.649 6.376 2.555 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -0.568 8.890 2.269 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -1.998 8.175 1.552 1.00 0.00 H new ATOM 0 HG CYS A 60 -2.800 10.509 2.972 1.00 0.00 H new ATOM 909 N CYS A 61 0.902 7.669 4.200 1.00 0.00 N ATOM 910 CA CYS A 61 1.815 8.013 5.333 1.00 0.00 C ATOM 911 C CYS A 61 3.102 8.634 4.780 1.00 0.00 C ATOM 912 O CYS A 61 3.445 8.453 3.629 1.00 0.00 O ATOM 913 CB CYS A 61 2.148 6.762 6.158 1.00 0.00 C ATOM 914 SG CYS A 61 2.185 5.299 5.095 1.00 0.00 S ATOM 0 H CYS A 61 1.330 7.701 3.275 1.00 0.00 H new ATOM 0 HA CYS A 61 1.315 8.730 5.984 1.00 0.00 H new ATOM 0 HB2 CYS A 61 3.113 6.888 6.648 1.00 0.00 H new ATOM 0 HB3 CYS A 61 1.406 6.629 6.945 1.00 0.00 H new ATOM 919 N THR A 62 3.807 9.380 5.589 1.00 0.00 N ATOM 920 CA THR A 62 5.061 10.027 5.105 1.00 0.00 C ATOM 921 C THR A 62 6.199 9.773 6.095 1.00 0.00 C ATOM 922 O THR A 62 6.739 10.690 6.680 1.00 0.00 O ATOM 923 CB THR A 62 4.836 11.536 4.982 1.00 0.00 C ATOM 924 OG1 THR A 62 4.346 12.041 6.216 1.00 0.00 O ATOM 925 CG2 THR A 62 3.820 11.813 3.878 1.00 0.00 C ATOM 0 H THR A 62 3.569 9.569 6.563 1.00 0.00 H new ATOM 0 HA THR A 62 5.326 9.607 4.135 1.00 0.00 H new ATOM 0 HB THR A 62 5.778 12.026 4.736 1.00 0.00 H new ATOM 0 HG1 THR A 62 5.032 11.937 6.908 1.00 0.00 H new ATOM 0 HG21 THR A 62 3.661 12.888 3.791 1.00 0.00 H new ATOM 0 HG22 THR A 62 4.196 11.425 2.932 1.00 0.00 H new ATOM 0 HG23 THR A 62 2.876 11.325 4.121 1.00 0.00 H new ATOM 933 N THR A 63 6.572 8.540 6.286 1.00 0.00 N ATOM 934 CA THR A 63 7.677 8.238 7.236 1.00 0.00 C ATOM 935 C THR A 63 8.759 7.437 6.509 1.00 0.00 C ATOM 936 O THR A 63 9.905 7.833 6.436 1.00 0.00 O ATOM 937 CB THR A 63 7.120 7.413 8.400 1.00 0.00 C ATOM 938 OG1 THR A 63 6.021 8.102 8.980 1.00 0.00 O ATOM 939 CG2 THR A 63 8.207 7.201 9.453 1.00 0.00 C ATOM 0 H THR A 63 6.160 7.728 5.826 1.00 0.00 H new ATOM 0 HA THR A 63 8.107 9.164 7.617 1.00 0.00 H new ATOM 0 HB THR A 63 6.789 6.442 8.030 1.00 0.00 H new ATOM 0 HG1 THR A 63 5.661 7.576 9.724 1.00 0.00 H new ATOM 0 HG21 THR A 63 7.805 6.614 10.278 1.00 0.00 H new ATOM 0 HG22 THR A 63 9.048 6.671 9.006 1.00 0.00 H new ATOM 0 HG23 THR A 63 8.545 8.168 9.827 1.00 0.00 H new ATOM 947 N ASP A 64 8.389 6.310 5.975 1.00 0.00 N ATOM 948 CA ASP A 64 9.360 5.449 5.244 1.00 0.00 C ATOM 949 C ASP A 64 8.779 4.040 5.203 1.00 0.00 C ATOM 950 O ASP A 64 8.572 3.424 6.230 1.00 0.00 O ATOM 951 CB ASP A 64 10.705 5.434 5.975 1.00 0.00 C ATOM 952 CG ASP A 64 10.467 5.434 7.486 1.00 0.00 C ATOM 953 OD1 ASP A 64 9.666 4.632 7.940 1.00 0.00 O ATOM 954 OD2 ASP A 64 11.090 6.233 8.163 1.00 0.00 O ATOM 0 H ASP A 64 7.439 5.941 6.014 1.00 0.00 H new ATOM 0 HA ASP A 64 9.525 5.830 4.236 1.00 0.00 H new ATOM 0 HB2 ASP A 64 11.277 4.552 5.687 1.00 0.00 H new ATOM 0 HB3 ASP A 64 11.295 6.305 5.690 1.00 0.00 H new ATOM 959 N ASN A 65 8.492 3.542 4.030 1.00 0.00 N ATOM 960 CA ASN A 65 7.886 2.191 3.900 1.00 0.00 C ATOM 961 C ASN A 65 6.925 1.943 5.065 1.00 0.00 C ATOM 962 O ASN A 65 6.767 0.832 5.533 1.00 0.00 O ATOM 963 CB ASN A 65 8.984 1.130 3.890 1.00 0.00 C ATOM 964 CG ASN A 65 10.029 1.515 2.847 1.00 0.00 C ATOM 965 OD1 ASN A 65 11.163 1.083 2.913 1.00 0.00 O ATOM 966 ND2 ASN A 65 9.689 2.317 1.874 1.00 0.00 N ATOM 0 H ASN A 65 8.655 4.023 3.146 1.00 0.00 H new ATOM 0 HA ASN A 65 7.331 2.133 2.964 1.00 0.00 H new ATOM 0 HB2 ASN A 65 9.444 1.054 4.875 1.00 0.00 H new ATOM 0 HB3 ASN A 65 8.562 0.152 3.659 1.00 0.00 H new ATOM 0 HD21 ASN A 65 10.376 2.582 1.168 1.00 0.00 H new ATOM 0 HD22 ASN A 65 8.737 2.679 1.820 1.00 0.00 H new ATOM 973 N CYS A 66 6.295 2.985 5.543 1.00 0.00 N ATOM 974 CA CYS A 66 5.350 2.843 6.689 1.00 0.00 C ATOM 975 C CYS A 66 4.529 1.560 6.529 1.00 0.00 C ATOM 976 O CYS A 66 4.892 0.517 7.035 1.00 0.00 O ATOM 977 CB CYS A 66 4.415 4.065 6.755 1.00 0.00 C ATOM 978 SG CYS A 66 4.126 4.731 5.092 1.00 0.00 S ATOM 0 H CYS A 66 6.396 3.935 5.185 1.00 0.00 H new ATOM 0 HA CYS A 66 5.920 2.786 7.616 1.00 0.00 H new ATOM 0 HB2 CYS A 66 3.466 3.781 7.210 1.00 0.00 H new ATOM 0 HB3 CYS A 66 4.855 4.834 7.390 1.00 0.00 H new ATOM 983 N ASN A 67 3.429 1.622 5.835 1.00 0.00 N ATOM 984 CA ASN A 67 2.598 0.400 5.655 1.00 0.00 C ATOM 985 C ASN A 67 3.367 -0.628 4.821 1.00 0.00 C ATOM 986 O ASN A 67 3.376 -0.577 3.607 1.00 0.00 O ATOM 987 CB ASN A 67 1.298 0.773 4.941 1.00 0.00 C ATOM 988 CG ASN A 67 0.105 0.314 5.783 1.00 0.00 C ATOM 989 OD1 ASN A 67 -0.921 0.963 5.810 1.00 0.00 O ATOM 990 ND2 ASN A 67 0.199 -0.787 6.477 1.00 0.00 N ATOM 0 H ASN A 67 3.069 2.464 5.385 1.00 0.00 H new ATOM 0 HA ASN A 67 2.368 -0.030 6.630 1.00 0.00 H new ATOM 0 HB2 ASN A 67 1.253 1.851 4.784 1.00 0.00 H new ATOM 0 HB3 ASN A 67 1.264 0.306 3.957 1.00 0.00 H new ATOM 0 HD21 ASN A 67 -0.589 -1.102 7.042 1.00 0.00 H new ATOM 0 HD22 ASN A 67 1.061 -1.332 6.454 1.00 0.00 H new ATOM 997 N HIS A 68 4.012 -1.566 5.464 1.00 0.00 N ATOM 998 CA HIS A 68 4.775 -2.596 4.713 1.00 0.00 C ATOM 999 C HIS A 68 4.036 -3.936 4.784 1.00 0.00 C ATOM 1000 O HIS A 68 2.866 -3.964 4.442 1.00 0.00 O ATOM 1001 CB HIS A 68 6.170 -2.751 5.323 1.00 0.00 C ATOM 1002 CG HIS A 68 6.093 -2.562 6.812 1.00 0.00 C ATOM 1003 ND1 HIS A 68 5.212 -3.284 7.603 1.00 0.00 N ATOM 1004 CD2 HIS A 68 6.779 -1.739 7.670 1.00 0.00 C ATOM 1005 CE1 HIS A 68 5.389 -2.883 8.875 1.00 0.00 C ATOM 1006 NE2 HIS A 68 6.333 -1.942 8.972 1.00 0.00 N ATOM 1007 OXT HIS A 68 4.655 -4.910 5.180 1.00 0.00 O ATOM 0 H HIS A 68 4.041 -1.660 6.479 1.00 0.00 H new ATOM 0 HA HIS A 68 4.868 -2.286 3.672 1.00 0.00 H new ATOM 0 HB2 HIS A 68 6.571 -3.738 5.092 1.00 0.00 H new ATOM 0 HB3 HIS A 68 6.851 -2.020 4.888 1.00 0.00 H new ATOM 0 HD2 HIS A 68 7.549 -1.040 7.378 1.00 0.00 H new ATOM 0 HE1 HIS A 68 4.835 -3.274 9.716 1.00 0.00 H new ATOM 0 HE2 HIS A 68 6.657 -1.474 9.818 1.00 0.00 H new