USER MOD reduce.3.24.130724 H: found=0, std=0, add=383, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 377 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 42 CYS SG : rot 141:sc= -0.0425 USER MOD Set 1.2: A 47 CYS SG : rot -139:sc= -0.025 USER MOD Set 1.3: A 60 HIS : no HE2:sc= -13.5! C(o=-15!,f=-16!) USER MOD Set 1.4: A 65 HIS :FLIP no HD1:sc= -1.65 F(o=-16!,f=-15) USER MOD Set 2.1: A 5 CYS SG : rot -44:sc= 0.42 USER MOD Set 2.2: A 10 CYS SG : rot -160:sc= 0.021 USER MOD Set 2.3: A 23 HIS : no HE2:sc= -0.937 K(o=-7.4,f=-8.5) USER MOD Set 2.4: A 28 HIS :FLIP no HD1:sc= -6.89! C(o=-8.5!,f=-7.4!) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0355) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 21 GLN : amide:sc= -0.575 X(o=-0.58,f=-0.15) USER MOD Single : A 26 LYS NZ :NH3+ -127:sc= -0.0258 (180deg=-0.285) USER MOD Single : A 43 ASN :FLIP amide:sc= -0.373 F(o=-1.8,f=-0.37) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 SER OG : rot -179:sc= 0.0163 USER MOD Single : A 59 ASN :FLIP amide:sc= -0.439 F(o=-1.3,f=-0.44) USER MOD Single : A 62 ASN : amide:sc= -3.44! C(o=-3.4!,f=-6.1!) USER MOD Single : A 64 GLN : amide:sc= -0.484 X(o=-0.48,f=-0.067) USER MOD ----------------------------------------------------------------- ATOM 34 N LYS A 4 -9.772 -7.055 0.969 1.00 0.00 N ATOM 35 CA LYS A 4 -10.447 -5.973 1.685 1.00 0.00 C ATOM 36 C LYS A 4 -9.468 -4.916 2.197 1.00 0.00 C ATOM 37 O LYS A 4 -8.672 -5.191 3.094 1.00 0.00 O ATOM 38 CB LYS A 4 -11.250 -6.543 2.855 1.00 0.00 C ATOM 39 CG LYS A 4 -12.634 -5.932 2.998 1.00 0.00 C ATOM 40 CD LYS A 4 -12.641 -4.800 4.012 1.00 0.00 C ATOM 41 CE LYS A 4 -13.654 -3.728 3.643 1.00 0.00 C ATOM 42 NZ LYS A 4 -14.987 -3.989 4.252 1.00 0.00 N ATOM 0 HA LYS A 4 -11.116 -5.484 0.977 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -11.349 -7.621 2.726 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -10.694 -6.383 3.779 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -12.969 -5.558 2.031 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -13.343 -6.701 3.305 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -12.873 -5.197 5.000 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -11.647 -4.357 4.072 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -13.289 -2.755 3.972 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -13.754 -3.681 2.559 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -15.648 -3.235 3.976 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -15.348 -4.906 3.918 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -14.898 -4.009 5.288 1.00 0.00 H new ATOM 56 N CYS A 5 -9.539 -3.704 1.650 1.00 0.00 N ATOM 57 CA CYS A 5 -8.658 -2.628 2.101 1.00 0.00 C ATOM 58 C CYS A 5 -8.874 -2.377 3.590 1.00 0.00 C ATOM 59 O CYS A 5 -10.002 -2.161 4.035 1.00 0.00 O ATOM 60 CB CYS A 5 -8.921 -1.347 1.301 1.00 0.00 C ATOM 61 SG CYS A 5 -7.565 -0.149 1.343 1.00 0.00 S ATOM 0 H CYS A 5 -10.186 -3.444 0.906 1.00 0.00 H new ATOM 0 HA CYS A 5 -7.623 -2.927 1.936 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -9.121 -1.615 0.264 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -9.823 -0.871 1.686 1.00 0.00 H new ATOM 0 HG CYS A 5 -7.123 -0.036 2.560 1.00 0.00 H new ATOM 66 N LYS A 6 -7.792 -2.435 4.361 1.00 0.00 N ATOM 67 CA LYS A 6 -7.874 -2.243 5.805 1.00 0.00 C ATOM 68 C LYS A 6 -7.578 -0.802 6.211 1.00 0.00 C ATOM 69 O LYS A 6 -7.229 -0.536 7.361 1.00 0.00 O ATOM 70 CB LYS A 6 -6.911 -3.193 6.518 1.00 0.00 C ATOM 71 CG LYS A 6 -7.305 -3.491 7.956 1.00 0.00 C ATOM 72 CD LYS A 6 -7.819 -4.914 8.111 1.00 0.00 C ATOM 73 CE LYS A 6 -8.745 -5.045 9.310 1.00 0.00 C ATOM 74 NZ LYS A 6 -9.936 -5.883 9.002 1.00 0.00 N ATOM 0 H LYS A 6 -6.851 -2.613 4.011 1.00 0.00 H new ATOM 0 HA LYS A 6 -8.898 -2.466 6.105 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -6.859 -4.129 5.962 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.911 -2.760 6.506 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -6.445 -3.341 8.608 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -8.074 -2.788 8.276 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -8.349 -5.211 7.206 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -6.976 -5.596 8.225 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -8.198 -5.484 10.145 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -9.070 -4.054 9.628 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -10.542 -5.948 9.845 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -10.472 -5.451 8.222 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -9.627 -6.836 8.724 1.00 0.00 H new ATOM 88 N TRP A 7 -7.732 0.129 5.276 1.00 0.00 N ATOM 89 CA TRP A 7 -7.491 1.536 5.570 1.00 0.00 C ATOM 90 C TRP A 7 -8.705 2.139 6.270 1.00 0.00 C ATOM 91 O TRP A 7 -9.840 1.953 5.833 1.00 0.00 O ATOM 92 CB TRP A 7 -7.182 2.311 4.288 1.00 0.00 C ATOM 93 CG TRP A 7 -5.804 2.065 3.753 1.00 0.00 C ATOM 94 CD1 TRP A 7 -5.240 0.856 3.466 1.00 0.00 C ATOM 95 CD2 TRP A 7 -4.816 3.054 3.437 1.00 0.00 C ATOM 96 NE1 TRP A 7 -3.963 1.032 2.990 1.00 0.00 N ATOM 97 CE2 TRP A 7 -3.680 2.372 2.964 1.00 0.00 C ATOM 98 CE3 TRP A 7 -4.782 4.450 3.508 1.00 0.00 C ATOM 99 CZ2 TRP A 7 -2.524 3.038 2.563 1.00 0.00 C ATOM 100 CZ3 TRP A 7 -3.634 5.110 3.110 1.00 0.00 C ATOM 101 CH2 TRP A 7 -2.518 4.404 2.643 1.00 0.00 C ATOM 0 H TRP A 7 -8.020 -0.063 4.316 1.00 0.00 H new ATOM 0 HA TRP A 7 -6.627 1.608 6.231 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -7.912 2.040 3.525 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -7.303 3.377 4.480 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -5.726 -0.100 3.594 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -3.329 0.286 2.703 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -5.637 5.003 3.867 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -1.663 2.495 2.202 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -3.597 6.188 3.160 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -1.636 4.948 2.340 1.00 0.00 H new ATOM 112 N LYS A 8 -8.461 2.850 7.365 1.00 0.00 N ATOM 113 CA LYS A 8 -9.539 3.465 8.133 1.00 0.00 C ATOM 114 C LYS A 8 -10.256 4.546 7.329 1.00 0.00 C ATOM 115 O LYS A 8 -11.479 4.670 7.396 1.00 0.00 O ATOM 116 CB LYS A 8 -8.989 4.063 9.430 1.00 0.00 C ATOM 117 CG LYS A 8 -7.776 4.955 9.223 1.00 0.00 C ATOM 118 CD LYS A 8 -7.440 5.739 10.482 1.00 0.00 C ATOM 119 CE LYS A 8 -6.248 6.656 10.265 1.00 0.00 C ATOM 120 NZ LYS A 8 -5.595 7.031 11.549 1.00 0.00 N ATOM 0 H LYS A 8 -7.527 3.015 7.741 1.00 0.00 H new ATOM 0 HA LYS A 8 -10.262 2.685 8.370 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -9.775 4.641 9.916 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -8.722 3.253 10.109 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -6.920 4.346 8.933 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -7.967 5.647 8.403 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -8.304 6.330 10.786 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -7.225 5.047 11.296 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.522 6.161 9.620 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -6.573 7.558 9.746 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -4.711 7.543 11.353 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -6.234 7.641 12.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -5.383 6.171 12.095 1.00 0.00 H new ATOM 134 N GLU A 9 -9.492 5.333 6.581 1.00 0.00 N ATOM 135 CA GLU A 9 -10.063 6.410 5.780 1.00 0.00 C ATOM 136 C GLU A 9 -10.502 5.926 4.399 1.00 0.00 C ATOM 137 O GLU A 9 -10.889 6.730 3.552 1.00 0.00 O ATOM 138 CB GLU A 9 -9.052 7.549 5.632 1.00 0.00 C ATOM 139 CG GLU A 9 -7.761 7.131 4.947 1.00 0.00 C ATOM 140 CD GLU A 9 -6.845 8.306 4.664 1.00 0.00 C ATOM 141 OE1 GLU A 9 -6.860 8.809 3.521 1.00 0.00 O ATOM 142 OE2 GLU A 9 -6.113 8.723 5.586 1.00 0.00 O ATOM 0 H GLU A 9 -8.478 5.246 6.512 1.00 0.00 H new ATOM 0 HA GLU A 9 -10.949 6.770 6.303 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -9.510 8.358 5.063 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -8.817 7.946 6.620 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -7.238 6.410 5.575 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -7.998 6.626 4.011 1.00 0.00 H new ATOM 149 N CYS A 10 -10.439 4.616 4.165 1.00 0.00 N ATOM 150 CA CYS A 10 -10.833 4.066 2.872 1.00 0.00 C ATOM 151 C CYS A 10 -12.141 3.279 2.968 1.00 0.00 C ATOM 152 O CYS A 10 -12.242 2.324 3.739 1.00 0.00 O ATOM 153 CB CYS A 10 -9.730 3.156 2.336 1.00 0.00 C ATOM 154 SG CYS A 10 -9.931 2.693 0.602 1.00 0.00 S ATOM 0 H CYS A 10 -10.123 3.925 4.845 1.00 0.00 H new ATOM 0 HA CYS A 10 -10.989 4.902 2.191 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -8.770 3.657 2.458 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -9.696 2.250 2.941 1.00 0.00 H new ATOM 0 HG CYS A 10 -9.233 1.625 0.354 1.00 0.00 H new ATOM 159 N PRO A 11 -13.164 3.669 2.183 1.00 0.00 N ATOM 160 CA PRO A 11 -14.461 3.014 2.170 1.00 0.00 C ATOM 161 C PRO A 11 -14.637 2.086 0.969 1.00 0.00 C ATOM 162 O PRO A 11 -15.762 1.767 0.584 1.00 0.00 O ATOM 163 CB PRO A 11 -15.387 4.216 2.039 1.00 0.00 C ATOM 164 CG PRO A 11 -14.634 5.174 1.160 1.00 0.00 C ATOM 165 CD PRO A 11 -13.165 4.801 1.246 1.00 0.00 C ATOM 0 HA PRO A 11 -14.631 2.378 3.038 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -16.342 3.935 1.594 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -15.606 4.657 3.012 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -14.987 5.111 0.131 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -14.790 6.202 1.488 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -12.763 4.519 0.273 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -12.559 5.629 1.614 1.00 0.00 H new ATOM 173 N GLU A 12 -13.525 1.671 0.366 1.00 0.00 N ATOM 174 CA GLU A 12 -13.574 0.801 -0.806 1.00 0.00 C ATOM 175 C GLU A 12 -12.939 -0.558 -0.528 1.00 0.00 C ATOM 176 O GLU A 12 -11.942 -0.659 0.187 1.00 0.00 O ATOM 177 CB GLU A 12 -12.870 1.470 -1.989 1.00 0.00 C ATOM 178 CG GLU A 12 -13.825 2.135 -2.967 1.00 0.00 C ATOM 179 CD GLU A 12 -14.260 1.203 -4.082 1.00 0.00 C ATOM 180 OE1 GLU A 12 -13.381 0.703 -4.814 1.00 0.00 O ATOM 181 OE2 GLU A 12 -15.480 0.975 -4.222 1.00 0.00 O ATOM 0 H GLU A 12 -12.584 1.922 0.668 1.00 0.00 H new ATOM 0 HA GLU A 12 -14.624 0.637 -1.050 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -12.172 2.217 -1.611 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -12.281 0.723 -2.520 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -14.705 2.486 -2.428 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -13.344 3.013 -3.399 1.00 0.00 H new ATOM 188 N SER A 13 -13.527 -1.600 -1.110 1.00 0.00 N ATOM 189 CA SER A 13 -13.029 -2.960 -0.945 1.00 0.00 C ATOM 190 C SER A 13 -12.514 -3.507 -2.274 1.00 0.00 C ATOM 191 O SER A 13 -12.817 -2.964 -3.336 1.00 0.00 O ATOM 192 CB SER A 13 -14.132 -3.868 -0.398 1.00 0.00 C ATOM 193 OG SER A 13 -15.342 -3.688 -1.113 1.00 0.00 O ATOM 0 H SER A 13 -14.354 -1.526 -1.703 1.00 0.00 H new ATOM 0 HA SER A 13 -12.204 -2.939 -0.233 1.00 0.00 H new ATOM 0 HB2 SER A 13 -13.817 -4.909 -0.466 1.00 0.00 H new ATOM 0 HB3 SER A 13 -14.294 -3.652 0.658 1.00 0.00 H new ATOM 0 HG SER A 13 -16.030 -4.281 -0.745 1.00 0.00 H new ATOM 199 N ALA A 14 -11.733 -4.581 -2.210 1.00 0.00 N ATOM 200 CA ALA A 14 -11.177 -5.193 -3.412 1.00 0.00 C ATOM 201 C ALA A 14 -11.813 -6.556 -3.680 1.00 0.00 C ATOM 202 O ALA A 14 -12.332 -7.200 -2.767 1.00 0.00 O ATOM 203 CB ALA A 14 -9.666 -5.323 -3.284 1.00 0.00 C ATOM 0 H ALA A 14 -11.471 -5.045 -1.340 1.00 0.00 H new ATOM 0 HA ALA A 14 -11.403 -4.547 -4.260 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -9.262 -5.781 -4.187 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -9.226 -4.335 -3.150 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -9.426 -5.946 -2.423 1.00 0.00 H new ATOM 209 N SER A 15 -11.780 -6.984 -4.940 1.00 0.00 N ATOM 210 CA SER A 15 -12.364 -8.264 -5.331 1.00 0.00 C ATOM 211 C SER A 15 -11.321 -9.380 -5.343 1.00 0.00 C ATOM 212 O SER A 15 -11.661 -10.556 -5.219 1.00 0.00 O ATOM 213 CB SER A 15 -13.013 -8.147 -6.712 1.00 0.00 C ATOM 214 OG SER A 15 -13.513 -9.399 -7.148 1.00 0.00 O ATOM 0 H SER A 15 -11.355 -6.463 -5.707 1.00 0.00 H new ATOM 0 HA SER A 15 -13.122 -8.520 -4.591 1.00 0.00 H new ATOM 0 HB2 SER A 15 -13.825 -7.420 -6.675 1.00 0.00 H new ATOM 0 HB3 SER A 15 -12.283 -7.773 -7.430 1.00 0.00 H new ATOM 0 HG SER A 15 -13.924 -9.297 -8.032 1.00 0.00 H new ATOM 220 N SER A 16 -10.054 -9.011 -5.498 1.00 0.00 N ATOM 221 CA SER A 16 -8.973 -9.992 -5.525 1.00 0.00 C ATOM 222 C SER A 16 -7.741 -9.466 -4.795 1.00 0.00 C ATOM 223 O SER A 16 -7.570 -8.256 -4.644 1.00 0.00 O ATOM 224 CB SER A 16 -8.611 -10.342 -6.970 1.00 0.00 C ATOM 225 OG SER A 16 -9.764 -10.698 -7.713 1.00 0.00 O ATOM 0 H SER A 16 -9.750 -8.043 -5.607 1.00 0.00 H new ATOM 0 HA SER A 16 -9.319 -10.891 -5.015 1.00 0.00 H new ATOM 0 HB2 SER A 16 -8.119 -9.491 -7.441 1.00 0.00 H new ATOM 0 HB3 SER A 16 -7.899 -11.167 -6.980 1.00 0.00 H new ATOM 0 HG SER A 16 -9.506 -10.916 -8.633 1.00 0.00 H new ATOM 231 N LEU A 17 -6.877 -10.380 -4.353 1.00 0.00 N ATOM 232 CA LEU A 17 -5.655 -9.996 -3.648 1.00 0.00 C ATOM 233 C LEU A 17 -4.903 -8.937 -4.444 1.00 0.00 C ATOM 234 O LEU A 17 -4.441 -7.937 -3.896 1.00 0.00 O ATOM 235 CB LEU A 17 -4.764 -11.222 -3.422 1.00 0.00 C ATOM 236 CG LEU A 17 -3.348 -10.921 -2.925 1.00 0.00 C ATOM 237 CD1 LEU A 17 -3.383 -10.390 -1.500 1.00 0.00 C ATOM 238 CD2 LEU A 17 -2.479 -12.166 -3.011 1.00 0.00 C ATOM 0 H LEU A 17 -7.000 -11.386 -4.470 1.00 0.00 H new ATOM 0 HA LEU A 17 -5.926 -9.580 -2.678 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -5.252 -11.877 -2.701 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -4.692 -11.776 -4.358 1.00 0.00 H new ATOM 0 HG LEU A 17 -2.914 -10.153 -3.565 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -2.367 -10.182 -1.164 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.971 -9.473 -1.468 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -3.836 -11.134 -0.845 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -1.475 -11.935 -2.654 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -2.911 -12.954 -2.394 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -2.427 -12.503 -4.046 1.00 0.00 H new ATOM 250 N PHE A 18 -4.813 -9.161 -5.746 1.00 0.00 N ATOM 251 CA PHE A 18 -4.153 -8.231 -6.644 1.00 0.00 C ATOM 252 C PHE A 18 -4.895 -6.902 -6.653 1.00 0.00 C ATOM 253 O PHE A 18 -4.288 -5.841 -6.802 1.00 0.00 O ATOM 254 CB PHE A 18 -4.088 -8.810 -8.058 1.00 0.00 C ATOM 255 CG PHE A 18 -2.906 -9.709 -8.284 1.00 0.00 C ATOM 256 CD1 PHE A 18 -3.081 -10.999 -8.758 1.00 0.00 C ATOM 257 CD2 PHE A 18 -1.621 -9.263 -8.022 1.00 0.00 C ATOM 258 CE1 PHE A 18 -1.995 -11.828 -8.967 1.00 0.00 C ATOM 259 CE2 PHE A 18 -0.531 -10.088 -8.228 1.00 0.00 C ATOM 260 CZ PHE A 18 -0.719 -11.372 -8.701 1.00 0.00 C ATOM 0 H PHE A 18 -5.194 -9.988 -6.206 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.135 -8.066 -6.291 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -5.003 -9.369 -8.255 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -4.054 -7.991 -8.776 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -4.077 -11.361 -8.966 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -1.469 -8.260 -7.653 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -2.144 -12.831 -9.338 1.00 0.00 H new ATOM 0 HE2 PHE A 18 0.466 -9.729 -8.019 1.00 0.00 H new ATOM 0 HZ PHE A 18 0.131 -12.019 -8.863 1.00 0.00 H new ATOM 270 N ASP A 19 -6.218 -6.968 -6.509 1.00 0.00 N ATOM 271 CA ASP A 19 -7.041 -5.766 -6.519 1.00 0.00 C ATOM 272 C ASP A 19 -6.618 -4.805 -5.413 1.00 0.00 C ATOM 273 O ASP A 19 -6.462 -3.611 -5.665 1.00 0.00 O ATOM 274 CB ASP A 19 -8.517 -6.131 -6.364 1.00 0.00 C ATOM 275 CG ASP A 19 -9.439 -5.043 -6.879 1.00 0.00 C ATOM 276 OD1 ASP A 19 -9.526 -4.873 -8.113 1.00 0.00 O ATOM 277 OD2 ASP A 19 -10.074 -4.360 -6.048 1.00 0.00 O ATOM 0 H ASP A 19 -6.738 -7.837 -6.385 1.00 0.00 H new ATOM 0 HA ASP A 19 -6.899 -5.267 -7.478 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -8.718 -7.058 -6.901 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -8.733 -6.319 -5.312 1.00 0.00 H new ATOM 282 N LEU A 20 -6.396 -5.312 -4.195 1.00 0.00 N ATOM 283 CA LEU A 20 -5.956 -4.445 -3.112 1.00 0.00 C ATOM 284 C LEU A 20 -4.592 -3.861 -3.444 1.00 0.00 C ATOM 285 O LEU A 20 -4.360 -2.666 -3.287 1.00 0.00 O ATOM 286 CB LEU A 20 -5.870 -5.211 -1.794 1.00 0.00 C ATOM 287 CG LEU A 20 -5.318 -4.401 -0.621 1.00 0.00 C ATOM 288 CD1 LEU A 20 -6.453 -3.769 0.163 1.00 0.00 C ATOM 289 CD2 LEU A 20 -4.461 -5.276 0.283 1.00 0.00 C ATOM 0 H LEU A 20 -6.512 -6.294 -3.944 1.00 0.00 H new ATOM 0 HA LEU A 20 -6.687 -3.644 -3.001 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -6.865 -5.571 -1.533 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -5.241 -6.089 -1.940 1.00 0.00 H new ATOM 0 HG LEU A 20 -4.687 -3.606 -1.018 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -6.045 -3.195 0.995 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -7.022 -3.107 -0.490 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -7.109 -4.550 0.548 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -4.079 -4.679 1.111 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -5.064 -6.095 0.674 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -3.626 -5.681 -0.288 1.00 0.00 H new ATOM 301 N GLN A 21 -3.693 -4.721 -3.908 1.00 0.00 N ATOM 302 CA GLN A 21 -2.346 -4.303 -4.266 1.00 0.00 C ATOM 303 C GLN A 21 -2.381 -3.212 -5.331 1.00 0.00 C ATOM 304 O GLN A 21 -1.680 -2.207 -5.226 1.00 0.00 O ATOM 305 CB GLN A 21 -1.541 -5.507 -4.763 1.00 0.00 C ATOM 306 CG GLN A 21 -0.269 -5.754 -3.970 1.00 0.00 C ATOM 307 CD GLN A 21 0.760 -6.548 -4.749 1.00 0.00 C ATOM 308 OE1 GLN A 21 1.392 -6.034 -5.672 1.00 0.00 O ATOM 309 NE2 GLN A 21 0.934 -7.812 -4.378 1.00 0.00 N ATOM 0 H GLN A 21 -3.875 -5.715 -4.045 1.00 0.00 H new ATOM 0 HA GLN A 21 -1.863 -3.894 -3.379 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -2.168 -6.398 -4.716 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -1.283 -5.354 -5.811 1.00 0.00 H new ATOM 0 HG2 GLN A 21 0.163 -4.797 -3.676 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -0.516 -6.288 -3.052 1.00 0.00 H new ATOM 0 HE21 GLN A 21 0.388 -8.197 -3.607 1.00 0.00 H new ATOM 0 HE22 GLN A 21 1.613 -8.397 -4.864 1.00 0.00 H new ATOM 318 N ARG A 22 -3.205 -3.414 -6.352 1.00 0.00 N ATOM 319 CA ARG A 22 -3.333 -2.442 -7.429 1.00 0.00 C ATOM 320 C ARG A 22 -4.081 -1.202 -6.949 1.00 0.00 C ATOM 321 O ARG A 22 -3.742 -0.079 -7.317 1.00 0.00 O ATOM 322 CB ARG A 22 -4.057 -3.064 -8.625 1.00 0.00 C ATOM 323 CG ARG A 22 -3.121 -3.504 -9.739 1.00 0.00 C ATOM 324 CD ARG A 22 -3.887 -4.104 -10.907 1.00 0.00 C ATOM 325 NE ARG A 22 -3.227 -5.293 -11.441 1.00 0.00 N ATOM 326 CZ ARG A 22 -3.601 -5.910 -12.560 1.00 0.00 C ATOM 327 NH1 ARG A 22 -4.629 -5.454 -13.265 1.00 0.00 N ATOM 328 NH2 ARG A 22 -2.946 -6.985 -12.976 1.00 0.00 N ATOM 0 H ARG A 22 -3.793 -4.241 -6.456 1.00 0.00 H new ATOM 0 HA ARG A 22 -2.332 -2.144 -7.741 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -4.632 -3.925 -8.284 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -4.769 -2.342 -9.024 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -2.539 -2.650 -10.085 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -2.413 -4.237 -9.352 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -4.895 -4.363 -10.584 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -3.986 -3.359 -11.696 1.00 0.00 H new ATOM 0 HE ARG A 22 -2.433 -5.673 -10.926 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -5.137 -4.627 -12.950 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -4.911 -5.930 -14.122 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -2.155 -7.340 -12.439 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -3.233 -7.457 -13.833 1.00 0.00 H new ATOM 342 N HIS A 23 -5.100 -1.415 -6.124 1.00 0.00 N ATOM 343 CA HIS A 23 -5.896 -0.314 -5.594 1.00 0.00 C ATOM 344 C HIS A 23 -5.082 0.522 -4.609 1.00 0.00 C ATOM 345 O HIS A 23 -5.074 1.748 -4.683 1.00 0.00 O ATOM 346 CB HIS A 23 -7.162 -0.861 -4.917 1.00 0.00 C ATOM 347 CG HIS A 23 -7.695 -0.003 -3.807 1.00 0.00 C ATOM 348 ND1 HIS A 23 -8.792 0.822 -3.949 1.00 0.00 N ATOM 349 CD2 HIS A 23 -7.278 0.147 -2.528 1.00 0.00 C ATOM 350 CE1 HIS A 23 -9.024 1.442 -2.806 1.00 0.00 C ATOM 351 NE2 HIS A 23 -8.120 1.050 -1.928 1.00 0.00 N ATOM 0 H HIS A 23 -5.394 -2.339 -5.808 1.00 0.00 H new ATOM 0 HA HIS A 23 -6.188 0.332 -6.422 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -7.939 -0.981 -5.672 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -6.947 -1.853 -4.521 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -9.338 0.935 -4.803 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -6.439 -0.351 -2.066 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -9.819 2.150 -2.621 1.00 0.00 H new ATOM 359 N LEU A 24 -4.406 -0.147 -3.685 1.00 0.00 N ATOM 360 CA LEU A 24 -3.603 0.540 -2.680 1.00 0.00 C ATOM 361 C LEU A 24 -2.415 1.256 -3.307 1.00 0.00 C ATOM 362 O LEU A 24 -2.106 2.394 -2.954 1.00 0.00 O ATOM 363 CB LEU A 24 -3.117 -0.451 -1.618 1.00 0.00 C ATOM 364 CG LEU A 24 -3.365 -0.021 -0.171 1.00 0.00 C ATOM 365 CD1 LEU A 24 -3.592 -1.235 0.718 1.00 0.00 C ATOM 366 CD2 LEU A 24 -2.200 0.814 0.343 1.00 0.00 C ATOM 0 H LEU A 24 -4.397 -1.164 -3.610 1.00 0.00 H new ATOM 0 HA LEU A 24 -4.237 1.290 -2.208 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.608 -1.410 -1.786 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.048 -0.612 -1.755 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.265 0.593 -0.143 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.767 -0.908 1.743 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -4.460 -1.790 0.361 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.712 -1.878 0.687 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.393 1.112 1.374 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.284 0.225 0.300 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.089 1.704 -0.277 1.00 0.00 H new ATOM 378 N LEU A 25 -1.744 0.582 -4.225 1.00 0.00 N ATOM 379 CA LEU A 25 -0.580 1.152 -4.885 1.00 0.00 C ATOM 380 C LEU A 25 -0.962 2.347 -5.759 1.00 0.00 C ATOM 381 O LEU A 25 -0.302 3.383 -5.728 1.00 0.00 O ATOM 382 CB LEU A 25 0.077 0.068 -5.742 1.00 0.00 C ATOM 383 CG LEU A 25 1.519 0.317 -6.184 1.00 0.00 C ATOM 384 CD1 LEU A 25 1.838 -0.573 -7.370 1.00 0.00 C ATOM 385 CD2 LEU A 25 1.754 1.779 -6.540 1.00 0.00 C ATOM 0 H LEU A 25 -1.984 -0.361 -4.531 1.00 0.00 H new ATOM 0 HA LEU A 25 0.115 1.509 -4.125 1.00 0.00 H new ATOM 0 HB2 LEU A 25 0.050 -0.868 -5.185 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -0.532 -0.074 -6.635 1.00 0.00 H new ATOM 0 HG LEU A 25 2.181 0.076 -5.352 1.00 0.00 H new ATOM 0 HD11 LEU A 25 2.866 -0.399 -7.689 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.719 -1.618 -7.083 1.00 0.00 H new ATOM 0 HD13 LEU A 25 1.159 -0.342 -8.191 1.00 0.00 H new ATOM 0 HD21 LEU A 25 2.790 1.916 -6.849 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.091 2.066 -7.356 1.00 0.00 H new ATOM 0 HD23 LEU A 25 1.549 2.403 -5.670 1.00 0.00 H new ATOM 397 N LYS A 26 -2.020 2.195 -6.544 1.00 0.00 N ATOM 398 CA LYS A 26 -2.471 3.265 -7.429 1.00 0.00 C ATOM 399 C LYS A 26 -3.271 4.338 -6.697 1.00 0.00 C ATOM 400 O LYS A 26 -3.139 5.528 -6.981 1.00 0.00 O ATOM 401 CB LYS A 26 -3.323 2.686 -8.556 1.00 0.00 C ATOM 402 CG LYS A 26 -2.692 1.491 -9.245 1.00 0.00 C ATOM 403 CD LYS A 26 -1.759 1.920 -10.365 1.00 0.00 C ATOM 404 CE LYS A 26 -0.715 0.855 -10.659 1.00 0.00 C ATOM 405 NZ LYS A 26 -1.332 -0.408 -11.150 1.00 0.00 N ATOM 0 H LYS A 26 -2.582 1.345 -6.588 1.00 0.00 H new ATOM 0 HA LYS A 26 -1.575 3.738 -7.832 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -4.292 2.392 -8.153 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.509 3.465 -9.296 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -2.138 0.900 -8.515 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -3.474 0.848 -9.648 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -2.339 2.121 -11.266 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -1.263 2.851 -10.090 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -0.014 1.230 -11.405 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -0.140 0.651 -9.755 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -0.997 -1.205 -10.572 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -2.367 -0.339 -11.079 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -1.063 -0.563 -12.143 1.00 0.00 H new ATOM 419 N ASP A 27 -4.139 3.902 -5.793 1.00 0.00 N ATOM 420 CA ASP A 27 -5.010 4.822 -5.061 1.00 0.00 C ATOM 421 C ASP A 27 -4.341 5.461 -3.844 1.00 0.00 C ATOM 422 O ASP A 27 -4.474 6.664 -3.622 1.00 0.00 O ATOM 423 CB ASP A 27 -6.281 4.095 -4.624 1.00 0.00 C ATOM 424 CG ASP A 27 -7.402 5.051 -4.266 1.00 0.00 C ATOM 425 OD1 ASP A 27 -8.281 4.662 -3.468 1.00 0.00 O ATOM 426 OD2 ASP A 27 -7.401 6.188 -4.784 1.00 0.00 O ATOM 0 H ASP A 27 -4.261 2.920 -5.547 1.00 0.00 H new ATOM 0 HA ASP A 27 -5.248 5.634 -5.749 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -6.612 3.435 -5.426 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -6.057 3.464 -3.764 1.00 0.00 H new ATOM 431 N HIS A 28 -3.652 4.659 -3.042 1.00 0.00 N ATOM 432 CA HIS A 28 -3.007 5.176 -1.836 1.00 0.00 C ATOM 433 C HIS A 28 -1.553 5.575 -2.082 1.00 0.00 C ATOM 434 O HIS A 28 -0.841 5.942 -1.147 1.00 0.00 O ATOM 435 CB HIS A 28 -3.084 4.151 -0.702 1.00 0.00 C ATOM 436 CG HIS A 28 -4.484 3.830 -0.266 1.00 0.00 C ATOM 437 ND1 HIS A 28 -5.290 2.788 -0.576 1.00 0.00 N flip ATOM 438 CD2 HIS A 28 -5.206 4.618 0.608 1.00 0.00 C flip ATOM 439 CE1 HIS A 28 -6.465 2.958 0.107 1.00 0.00 C flip ATOM 440 NE2 HIS A 28 -6.391 4.069 0.816 1.00 0.00 N flip ATOM 0 H HIS A 28 -3.525 3.659 -3.199 1.00 0.00 H new ATOM 0 HA HIS A 28 -3.550 6.076 -1.547 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -2.594 3.232 -1.023 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -2.525 4.528 0.154 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -4.858 5.539 1.052 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -7.314 2.291 0.071 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -7.123 4.441 1.421 1.00 0.00 H new ATOM 624 N LEU A 40 10.197 4.519 1.351 1.00 0.00 N ATOM 625 CA LEU A 40 8.760 4.299 1.244 1.00 0.00 C ATOM 626 C LEU A 40 8.262 3.451 2.411 1.00 0.00 C ATOM 627 O LEU A 40 8.500 2.244 2.468 1.00 0.00 O ATOM 628 CB LEU A 40 8.423 3.621 -0.088 1.00 0.00 C ATOM 629 CG LEU A 40 7.399 4.360 -0.953 1.00 0.00 C ATOM 630 CD1 LEU A 40 6.167 4.730 -0.136 1.00 0.00 C ATOM 631 CD2 LEU A 40 8.025 5.602 -1.572 1.00 0.00 C ATOM 0 HA LEU A 40 8.258 5.266 1.280 1.00 0.00 H new ATOM 0 HB2 LEU A 40 9.343 3.504 -0.661 1.00 0.00 H new ATOM 0 HB3 LEU A 40 8.046 2.619 0.117 1.00 0.00 H new ATOM 0 HG LEU A 40 7.085 3.694 -1.757 1.00 0.00 H new ATOM 0 HD11 LEU A 40 5.453 5.254 -0.771 1.00 0.00 H new ATOM 0 HD12 LEU A 40 5.706 3.824 0.257 1.00 0.00 H new ATOM 0 HD13 LEU A 40 6.460 5.377 0.691 1.00 0.00 H new ATOM 0 HD21 LEU A 40 7.284 6.116 -2.184 1.00 0.00 H new ATOM 0 HD22 LEU A 40 8.369 6.269 -0.781 1.00 0.00 H new ATOM 0 HD23 LEU A 40 8.871 5.311 -2.195 1.00 0.00 H new ATOM 643 N ALA A 41 7.583 4.104 3.346 1.00 0.00 N ATOM 644 CA ALA A 41 7.058 3.441 4.533 1.00 0.00 C ATOM 645 C ALA A 41 5.558 3.188 4.429 1.00 0.00 C ATOM 646 O ALA A 41 4.838 3.920 3.751 1.00 0.00 O ATOM 647 CB ALA A 41 7.369 4.263 5.775 1.00 0.00 C ATOM 0 H ALA A 41 7.382 5.103 3.303 1.00 0.00 H new ATOM 0 HA ALA A 41 7.548 2.471 4.611 1.00 0.00 H new ATOM 0 HB1 ALA A 41 6.972 3.757 6.655 1.00 0.00 H new ATOM 0 HB2 ALA A 41 8.449 4.374 5.877 1.00 0.00 H new ATOM 0 HB3 ALA A 41 6.910 5.247 5.684 1.00 0.00 H new ATOM 653 N CYS A 42 5.095 2.147 5.118 1.00 0.00 N ATOM 654 CA CYS A 42 3.681 1.793 5.118 1.00 0.00 C ATOM 655 C CYS A 42 2.867 2.951 5.680 1.00 0.00 C ATOM 656 O CYS A 42 3.313 3.651 6.589 1.00 0.00 O ATOM 657 CB CYS A 42 3.455 0.534 5.957 1.00 0.00 C ATOM 658 SG CYS A 42 1.970 -0.409 5.527 1.00 0.00 S ATOM 0 H CYS A 42 5.682 1.534 5.684 1.00 0.00 H new ATOM 0 HA CYS A 42 3.360 1.592 4.096 1.00 0.00 H new ATOM 0 HB2 CYS A 42 4.324 -0.116 5.853 1.00 0.00 H new ATOM 0 HB3 CYS A 42 3.395 0.820 7.007 1.00 0.00 H new ATOM 0 HG CYS A 42 2.227 -1.681 5.600 1.00 0.00 H new ATOM 663 N ASN A 43 1.694 3.175 5.107 1.00 0.00 N ATOM 664 CA ASN A 43 0.845 4.281 5.523 1.00 0.00 C ATOM 665 C ASN A 43 -0.387 3.807 6.283 1.00 0.00 C ATOM 666 O ASN A 43 -1.475 4.360 6.124 1.00 0.00 O ATOM 667 CB ASN A 43 0.440 5.094 4.293 1.00 0.00 C ATOM 668 CG ASN A 43 1.646 5.473 3.452 1.00 0.00 C ATOM 669 OD1 ASN A 43 2.260 4.483 2.805 1.00 0.00 O flip ATOM 670 ND2 ASN A 43 2.023 6.643 3.382 1.00 0.00 N flip ATOM 0 H ASN A 43 1.309 2.606 4.353 1.00 0.00 H new ATOM 0 HA ASN A 43 1.414 4.908 6.210 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -0.259 4.516 3.688 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -0.082 5.997 4.609 1.00 0.00 H new ATOM 0 HD21 ASN A 43 1.524 7.371 3.894 1.00 0.00 H new ATOM 0 HD22 ASN A 43 2.834 6.884 2.812 1.00 0.00 H new ATOM 677 N TRP A 44 -0.209 2.797 7.126 1.00 0.00 N ATOM 678 CA TRP A 44 -1.309 2.274 7.923 1.00 0.00 C ATOM 679 C TRP A 44 -1.327 2.931 9.300 1.00 0.00 C ATOM 680 O TRP A 44 -0.284 3.306 9.836 1.00 0.00 O ATOM 681 CB TRP A 44 -1.213 0.754 8.053 1.00 0.00 C ATOM 682 CG TRP A 44 -2.396 0.041 7.471 1.00 0.00 C ATOM 683 CD1 TRP A 44 -3.607 -0.168 8.067 1.00 0.00 C ATOM 684 CD2 TRP A 44 -2.482 -0.553 6.172 1.00 0.00 C ATOM 685 NE1 TRP A 44 -4.436 -0.862 7.220 1.00 0.00 N ATOM 686 CE2 TRP A 44 -3.769 -1.109 6.050 1.00 0.00 C ATOM 687 CE3 TRP A 44 -1.595 -0.669 5.100 1.00 0.00 C ATOM 688 CZ2 TRP A 44 -4.188 -1.772 4.899 1.00 0.00 C ATOM 689 CZ3 TRP A 44 -2.011 -1.326 3.959 1.00 0.00 C ATOM 690 CH2 TRP A 44 -3.298 -1.870 3.866 1.00 0.00 C ATOM 0 H TRP A 44 0.684 2.326 7.274 1.00 0.00 H new ATOM 0 HA TRP A 44 -2.243 2.511 7.414 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -0.307 0.409 7.555 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -1.119 0.490 9.106 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -3.874 0.164 9.059 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -5.393 -1.147 7.429 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -0.601 -0.252 5.162 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -5.180 -2.193 4.825 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -1.332 -1.422 3.124 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -3.594 -2.377 2.960 1.00 0.00 H new ATOM 701 N GLU A 45 -2.521 3.084 9.856 1.00 0.00 N ATOM 702 CA GLU A 45 -2.693 3.715 11.161 1.00 0.00 C ATOM 703 C GLU A 45 -1.779 3.110 12.228 1.00 0.00 C ATOM 704 O GLU A 45 -1.075 3.835 12.930 1.00 0.00 O ATOM 705 CB GLU A 45 -4.152 3.609 11.612 1.00 0.00 C ATOM 706 CG GLU A 45 -4.772 2.241 11.366 1.00 0.00 C ATOM 707 CD GLU A 45 -5.103 1.510 12.652 1.00 0.00 C ATOM 708 OE1 GLU A 45 -5.682 2.140 13.562 1.00 0.00 O ATOM 709 OE2 GLU A 45 -4.784 0.306 12.749 1.00 0.00 O ATOM 0 H GLU A 45 -3.392 2.778 9.421 1.00 0.00 H new ATOM 0 HA GLU A 45 -2.415 4.763 11.046 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -4.212 3.839 12.676 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -4.740 4.364 11.090 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -5.681 2.359 10.776 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -4.084 1.636 10.775 1.00 0.00 H new ATOM 716 N ASP A 46 -1.813 1.788 12.371 1.00 0.00 N ATOM 717 CA ASP A 46 -1.002 1.116 13.385 1.00 0.00 C ATOM 718 C ASP A 46 0.260 0.475 12.807 1.00 0.00 C ATOM 719 O ASP A 46 1.245 0.290 13.522 1.00 0.00 O ATOM 720 CB ASP A 46 -1.837 0.052 14.100 1.00 0.00 C ATOM 721 CG ASP A 46 -1.575 0.020 15.593 1.00 0.00 C ATOM 722 OD1 ASP A 46 -0.442 0.347 16.004 1.00 0.00 O ATOM 723 OD2 ASP A 46 -2.504 -0.330 16.351 1.00 0.00 O ATOM 0 H ASP A 46 -2.387 1.164 11.804 1.00 0.00 H new ATOM 0 HA ASP A 46 -0.681 1.882 14.091 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -2.895 0.245 13.923 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -1.616 -0.927 13.674 1.00 0.00 H new ATOM 728 N CYS A 47 0.233 0.119 11.527 1.00 0.00 N ATOM 729 CA CYS A 47 1.390 -0.518 10.901 1.00 0.00 C ATOM 730 C CYS A 47 2.580 0.429 10.813 1.00 0.00 C ATOM 731 O CYS A 47 2.433 1.607 10.487 1.00 0.00 O ATOM 732 CB CYS A 47 1.044 -1.037 9.504 1.00 0.00 C ATOM 733 SG CYS A 47 2.230 -2.240 8.863 1.00 0.00 S ATOM 0 H CYS A 47 -0.566 0.258 10.908 1.00 0.00 H new ATOM 0 HA CYS A 47 1.667 -1.359 11.536 1.00 0.00 H new ATOM 0 HB2 CYS A 47 0.055 -1.494 9.530 1.00 0.00 H new ATOM 0 HB3 CYS A 47 0.988 -0.193 8.816 1.00 0.00 H new ATOM 0 HG CYS A 47 2.441 -2.011 7.601 1.00 0.00 H new ATOM 738 N ASP A 48 3.764 -0.109 11.090 1.00 0.00 N ATOM 739 CA ASP A 48 4.998 0.665 11.030 1.00 0.00 C ATOM 740 C ASP A 48 5.951 0.056 10.005 1.00 0.00 C ATOM 741 O ASP A 48 7.170 0.190 10.114 1.00 0.00 O ATOM 742 CB ASP A 48 5.667 0.713 12.405 1.00 0.00 C ATOM 743 CG ASP A 48 4.773 1.332 13.461 1.00 0.00 C ATOM 744 OD1 ASP A 48 3.731 0.726 13.786 1.00 0.00 O ATOM 745 OD2 ASP A 48 5.116 2.423 13.964 1.00 0.00 O ATOM 0 H ASP A 48 3.894 -1.084 11.360 1.00 0.00 H new ATOM 0 HA ASP A 48 4.754 1.683 10.726 1.00 0.00 H new ATOM 0 HB2 ASP A 48 5.938 -0.298 12.710 1.00 0.00 H new ATOM 0 HB3 ASP A 48 6.593 1.284 12.336 1.00 0.00 H new ATOM 750 N PHE A 49 5.378 -0.618 9.012 1.00 0.00 N ATOM 751 CA PHE A 49 6.154 -1.258 7.958 1.00 0.00 C ATOM 752 C PHE A 49 6.920 -0.230 7.133 1.00 0.00 C ATOM 753 O PHE A 49 6.428 0.864 6.868 1.00 0.00 O ATOM 754 CB PHE A 49 5.250 -2.098 7.052 1.00 0.00 C ATOM 755 CG PHE A 49 5.895 -2.472 5.746 1.00 0.00 C ATOM 756 CD1 PHE A 49 6.669 -3.610 5.655 1.00 0.00 C ATOM 757 CD2 PHE A 49 5.729 -1.686 4.616 1.00 0.00 C ATOM 758 CE1 PHE A 49 7.268 -3.965 4.462 1.00 0.00 C ATOM 759 CE2 PHE A 49 6.324 -2.033 3.422 1.00 0.00 C ATOM 760 CZ PHE A 49 7.094 -3.173 3.342 1.00 0.00 C ATOM 0 H PHE A 49 4.369 -0.735 8.917 1.00 0.00 H new ATOM 0 HA PHE A 49 6.878 -1.917 8.436 1.00 0.00 H new ATOM 0 HB2 PHE A 49 4.963 -3.007 7.580 1.00 0.00 H new ATOM 0 HB3 PHE A 49 4.334 -1.543 6.850 1.00 0.00 H new ATOM 0 HD1 PHE A 49 6.808 -4.231 6.527 1.00 0.00 H new ATOM 0 HD2 PHE A 49 5.126 -0.791 4.672 1.00 0.00 H new ATOM 0 HE1 PHE A 49 7.871 -4.859 4.404 1.00 0.00 H new ATOM 0 HE2 PHE A 49 6.187 -1.412 2.549 1.00 0.00 H new ATOM 0 HZ PHE A 49 7.560 -3.447 2.407 1.00 0.00 H new ATOM 770 N LEU A 50 8.132 -0.598 6.737 1.00 0.00 N ATOM 771 CA LEU A 50 8.981 0.281 5.941 1.00 0.00 C ATOM 772 C LEU A 50 9.591 -0.475 4.764 1.00 0.00 C ATOM 773 O LEU A 50 9.913 -1.658 4.873 1.00 0.00 O ATOM 774 CB LEU A 50 10.088 0.882 6.810 1.00 0.00 C ATOM 775 CG LEU A 50 11.121 1.726 6.055 1.00 0.00 C ATOM 776 CD1 LEU A 50 11.168 3.142 6.609 1.00 0.00 C ATOM 777 CD2 LEU A 50 12.496 1.079 6.127 1.00 0.00 C ATOM 0 H LEU A 50 8.551 -1.502 6.955 1.00 0.00 H new ATOM 0 HA LEU A 50 8.362 1.088 5.549 1.00 0.00 H new ATOM 0 HB2 LEU A 50 9.628 1.502 7.580 1.00 0.00 H new ATOM 0 HB3 LEU A 50 10.608 0.072 7.321 1.00 0.00 H new ATOM 0 HG LEU A 50 10.819 1.778 5.009 1.00 0.00 H new ATOM 0 HD11 LEU A 50 11.908 3.724 6.059 1.00 0.00 H new ATOM 0 HD12 LEU A 50 10.188 3.607 6.502 1.00 0.00 H new ATOM 0 HD13 LEU A 50 11.442 3.111 7.664 1.00 0.00 H new ATOM 0 HD21 LEU A 50 13.216 1.693 5.585 1.00 0.00 H new ATOM 0 HD22 LEU A 50 12.804 0.993 7.169 1.00 0.00 H new ATOM 0 HD23 LEU A 50 12.455 0.087 5.678 1.00 0.00 H new ATOM 789 N GLY A 51 9.747 0.216 3.639 1.00 0.00 N ATOM 790 CA GLY A 51 10.316 -0.407 2.458 1.00 0.00 C ATOM 791 C GLY A 51 11.256 0.517 1.708 1.00 0.00 C ATOM 792 O GLY A 51 11.317 1.714 1.990 1.00 0.00 O ATOM 0 H GLY A 51 9.489 1.196 3.524 1.00 0.00 H new ATOM 0 HA2 GLY A 51 10.855 -1.308 2.751 1.00 0.00 H new ATOM 0 HA3 GLY A 51 9.511 -0.719 1.792 1.00 0.00 H new ATOM 796 N ASP A 52 11.990 -0.039 0.749 1.00 0.00 N ATOM 797 CA ASP A 52 12.932 0.741 -0.044 1.00 0.00 C ATOM 798 C ASP A 52 12.223 1.443 -1.198 1.00 0.00 C ATOM 799 O ASP A 52 12.618 2.534 -1.611 1.00 0.00 O ATOM 800 CB ASP A 52 14.043 -0.159 -0.587 1.00 0.00 C ATOM 801 CG ASP A 52 15.193 -0.310 0.389 1.00 0.00 C ATOM 802 OD1 ASP A 52 15.814 -1.394 0.413 1.00 0.00 O ATOM 803 OD2 ASP A 52 15.474 0.655 1.130 1.00 0.00 O ATOM 0 H ASP A 52 11.950 -1.028 0.503 1.00 0.00 H new ATOM 0 HA ASP A 52 13.371 1.499 0.604 1.00 0.00 H new ATOM 0 HB2 ASP A 52 13.632 -1.142 -0.815 1.00 0.00 H new ATOM 0 HB3 ASP A 52 14.417 0.255 -1.524 1.00 0.00 H new ATOM 808 N ASP A 53 11.175 0.811 -1.716 1.00 0.00 N ATOM 809 CA ASP A 53 10.412 1.376 -2.823 1.00 0.00 C ATOM 810 C ASP A 53 8.928 1.051 -2.684 1.00 0.00 C ATOM 811 O ASP A 53 8.517 0.379 -1.738 1.00 0.00 O ATOM 812 CB ASP A 53 10.939 0.843 -4.157 1.00 0.00 C ATOM 813 CG ASP A 53 10.843 1.870 -5.268 1.00 0.00 C ATOM 814 OD1 ASP A 53 10.739 3.074 -4.956 1.00 0.00 O ATOM 815 OD2 ASP A 53 10.872 1.469 -6.451 1.00 0.00 O ATOM 0 H ASP A 53 10.835 -0.093 -1.387 1.00 0.00 H new ATOM 0 HA ASP A 53 10.532 2.459 -2.798 1.00 0.00 H new ATOM 0 HB2 ASP A 53 11.978 0.537 -4.038 1.00 0.00 H new ATOM 0 HB3 ASP A 53 10.375 -0.046 -4.438 1.00 0.00 H new ATOM 820 N THR A 54 8.130 1.532 -3.631 1.00 0.00 N ATOM 821 CA THR A 54 6.692 1.292 -3.612 1.00 0.00 C ATOM 822 C THR A 54 6.383 -0.188 -3.806 1.00 0.00 C ATOM 823 O THR A 54 5.502 -0.740 -3.146 1.00 0.00 O ATOM 824 CB THR A 54 6.002 2.115 -4.701 1.00 0.00 C ATOM 825 OG1 THR A 54 6.469 3.453 -4.691 1.00 0.00 O ATOM 826 CG2 THR A 54 4.496 2.154 -4.559 1.00 0.00 C ATOM 0 H THR A 54 8.454 2.090 -4.421 1.00 0.00 H new ATOM 0 HA THR A 54 6.312 1.599 -2.638 1.00 0.00 H new ATOM 0 HB THR A 54 6.249 1.617 -5.638 1.00 0.00 H new ATOM 0 HG1 THR A 54 6.017 3.962 -5.396 1.00 0.00 H new ATOM 0 HG21 THR A 54 4.070 2.754 -5.363 1.00 0.00 H new ATOM 0 HG22 THR A 54 4.099 1.140 -4.613 1.00 0.00 H new ATOM 0 HG23 THR A 54 4.232 2.596 -3.598 1.00 0.00 H new ATOM 834 N ALA A 55 7.111 -0.828 -4.717 1.00 0.00 N ATOM 835 CA ALA A 55 6.911 -2.245 -4.995 1.00 0.00 C ATOM 836 C ALA A 55 7.138 -3.083 -3.742 1.00 0.00 C ATOM 837 O ALA A 55 6.443 -4.070 -3.506 1.00 0.00 O ATOM 838 CB ALA A 55 7.833 -2.701 -6.116 1.00 0.00 C ATOM 0 H ALA A 55 7.843 -0.388 -5.274 1.00 0.00 H new ATOM 0 HA ALA A 55 5.878 -2.387 -5.314 1.00 0.00 H new ATOM 0 HB1 ALA A 55 7.671 -3.761 -6.311 1.00 0.00 H new ATOM 0 HB2 ALA A 55 7.619 -2.129 -7.019 1.00 0.00 H new ATOM 0 HB3 ALA A 55 8.870 -2.540 -5.822 1.00 0.00 H new ATOM 844 N SER A 56 8.109 -2.680 -2.935 1.00 0.00 N ATOM 845 CA SER A 56 8.412 -3.391 -1.702 1.00 0.00 C ATOM 846 C SER A 56 7.221 -3.332 -0.754 1.00 0.00 C ATOM 847 O SER A 56 6.965 -4.271 -0.002 1.00 0.00 O ATOM 848 CB SER A 56 9.649 -2.792 -1.030 1.00 0.00 C ATOM 849 OG SER A 56 10.605 -2.381 -1.992 1.00 0.00 O ATOM 0 H SER A 56 8.699 -1.867 -3.111 1.00 0.00 H new ATOM 0 HA SER A 56 8.618 -4.433 -1.945 1.00 0.00 H new ATOM 0 HB2 SER A 56 9.356 -1.940 -0.417 1.00 0.00 H new ATOM 0 HB3 SER A 56 10.095 -3.528 -0.361 1.00 0.00 H new ATOM 0 HG SER A 56 11.391 -2.015 -1.536 1.00 0.00 H new ATOM 855 N ILE A 57 6.490 -2.220 -0.802 1.00 0.00 N ATOM 856 CA ILE A 57 5.322 -2.043 0.046 1.00 0.00 C ATOM 857 C ILE A 57 4.180 -2.928 -0.421 1.00 0.00 C ATOM 858 O ILE A 57 3.552 -3.616 0.380 1.00 0.00 O ATOM 859 CB ILE A 57 4.849 -0.571 0.071 1.00 0.00 C ATOM 860 CG1 ILE A 57 5.975 0.344 0.546 1.00 0.00 C ATOM 861 CG2 ILE A 57 3.628 -0.411 0.965 1.00 0.00 C ATOM 862 CD1 ILE A 57 5.740 1.802 0.220 1.00 0.00 C ATOM 0 H ILE A 57 6.688 -1.432 -1.419 1.00 0.00 H new ATOM 0 HA ILE A 57 5.616 -2.329 1.056 1.00 0.00 H new ATOM 0 HB ILE A 57 4.572 -0.286 -0.944 1.00 0.00 H new ATOM 0 HG12 ILE A 57 6.092 0.234 1.624 1.00 0.00 H new ATOM 0 HG13 ILE A 57 6.911 0.023 0.089 1.00 0.00 H new ATOM 0 HG21 ILE A 57 3.313 0.632 0.967 1.00 0.00 H new ATOM 0 HG22 ILE A 57 2.817 -1.034 0.588 1.00 0.00 H new ATOM 0 HG23 ILE A 57 3.878 -0.717 1.981 1.00 0.00 H new ATOM 0 HD11 ILE A 57 6.578 2.396 0.585 1.00 0.00 H new ATOM 0 HD12 ILE A 57 5.652 1.924 -0.860 1.00 0.00 H new ATOM 0 HD13 ILE A 57 4.820 2.138 0.699 1.00 0.00 H new ATOM 874 N VAL A 58 3.919 -2.911 -1.725 1.00 0.00 N ATOM 875 CA VAL A 58 2.845 -3.712 -2.292 1.00 0.00 C ATOM 876 C VAL A 58 3.021 -5.180 -1.928 1.00 0.00 C ATOM 877 O VAL A 58 2.047 -5.896 -1.701 1.00 0.00 O ATOM 878 CB VAL A 58 2.755 -3.541 -3.828 1.00 0.00 C ATOM 879 CG1 VAL A 58 2.807 -2.066 -4.203 1.00 0.00 C ATOM 880 CG2 VAL A 58 3.848 -4.316 -4.557 1.00 0.00 C ATOM 0 H VAL A 58 4.436 -2.353 -2.405 1.00 0.00 H new ATOM 0 HA VAL A 58 1.908 -3.355 -1.864 1.00 0.00 H new ATOM 0 HB VAL A 58 1.798 -3.955 -4.145 1.00 0.00 H new ATOM 0 HG11 VAL A 58 2.743 -1.963 -5.286 1.00 0.00 H new ATOM 0 HG12 VAL A 58 1.971 -1.543 -3.739 1.00 0.00 H new ATOM 0 HG13 VAL A 58 3.745 -1.634 -3.853 1.00 0.00 H new ATOM 0 HG21 VAL A 58 3.745 -4.166 -5.632 1.00 0.00 H new ATOM 0 HG22 VAL A 58 4.825 -3.959 -4.233 1.00 0.00 H new ATOM 0 HG23 VAL A 58 3.756 -5.378 -4.328 1.00 0.00 H new ATOM 890 N ASN A 59 4.273 -5.612 -1.846 1.00 0.00 N ATOM 891 CA ASN A 59 4.576 -6.983 -1.477 1.00 0.00 C ATOM 892 C ASN A 59 4.214 -7.208 -0.014 1.00 0.00 C ATOM 893 O ASN A 59 3.650 -8.236 0.349 1.00 0.00 O ATOM 894 CB ASN A 59 6.059 -7.282 -1.714 1.00 0.00 C ATOM 895 CG ASN A 59 6.459 -8.666 -1.242 1.00 0.00 C ATOM 896 OD1 ASN A 59 6.583 -8.830 0.070 1.00 0.00 O flip ATOM 897 ND2 ASN A 59 6.655 -9.577 -2.047 1.00 0.00 N flip ATOM 0 H ASN A 59 5.091 -5.032 -2.030 1.00 0.00 H new ATOM 0 HA ASN A 59 3.988 -7.660 -2.097 1.00 0.00 H new ATOM 0 HB2 ASN A 59 6.279 -7.187 -2.777 1.00 0.00 H new ATOM 0 HB3 ASN A 59 6.663 -6.537 -1.196 1.00 0.00 H new ATOM 0 HD21 ASN A 59 6.548 -9.406 -3.047 1.00 0.00 H new ATOM 0 HD22 ASN A 59 6.924 -10.503 -1.714 1.00 0.00 H new ATOM 904 N HIS A 60 4.538 -6.227 0.821 1.00 0.00 N ATOM 905 CA HIS A 60 4.235 -6.306 2.243 1.00 0.00 C ATOM 906 C HIS A 60 2.732 -6.188 2.486 1.00 0.00 C ATOM 907 O HIS A 60 2.164 -6.927 3.287 1.00 0.00 O ATOM 908 CB HIS A 60 4.986 -5.213 3.013 1.00 0.00 C ATOM 909 CG HIS A 60 4.283 -4.759 4.261 1.00 0.00 C ATOM 910 ND1 HIS A 60 4.258 -5.501 5.423 1.00 0.00 N ATOM 911 CD2 HIS A 60 3.511 -3.670 4.498 1.00 0.00 C ATOM 912 CE1 HIS A 60 3.493 -4.894 6.313 1.00 0.00 C ATOM 913 NE2 HIS A 60 3.028 -3.784 5.773 1.00 0.00 N ATOM 0 H HIS A 60 5.010 -5.369 0.537 1.00 0.00 H new ATOM 0 HA HIS A 60 4.565 -7.279 2.606 1.00 0.00 H new ATOM 0 HB2 HIS A 60 5.976 -5.584 3.279 1.00 0.00 H new ATOM 0 HB3 HIS A 60 5.133 -4.355 2.357 1.00 0.00 H new ATOM 0 HD1 HIS A 60 4.753 -6.381 5.572 1.00 0.00 H new ATOM 0 HD2 HIS A 60 3.314 -2.863 3.808 1.00 0.00 H new ATOM 0 HE1 HIS A 60 3.284 -5.247 7.312 1.00 0.00 H new ATOM 921 N ILE A 61 2.100 -5.234 1.808 1.00 0.00 N ATOM 922 CA ILE A 61 0.669 -5.003 1.975 1.00 0.00 C ATOM 923 C ILE A 61 -0.156 -6.240 1.667 1.00 0.00 C ATOM 924 O ILE A 61 -1.090 -6.563 2.390 1.00 0.00 O ATOM 925 CB ILE A 61 0.163 -3.851 1.091 1.00 0.00 C ATOM 926 CG1 ILE A 61 1.107 -2.645 1.198 1.00 0.00 C ATOM 927 CG2 ILE A 61 -1.260 -3.486 1.490 1.00 0.00 C ATOM 928 CD1 ILE A 61 0.436 -1.300 0.995 1.00 0.00 C ATOM 0 H ILE A 61 2.554 -4.611 1.140 1.00 0.00 H new ATOM 0 HA ILE A 61 0.541 -4.740 3.025 1.00 0.00 H new ATOM 0 HB ILE A 61 0.152 -4.169 0.048 1.00 0.00 H new ATOM 0 HG12 ILE A 61 1.580 -2.656 2.180 1.00 0.00 H new ATOM 0 HG13 ILE A 61 1.902 -2.755 0.460 1.00 0.00 H new ATOM 0 HG21 ILE A 61 -1.616 -2.669 0.862 1.00 0.00 H new ATOM 0 HG22 ILE A 61 -1.908 -4.353 1.360 1.00 0.00 H new ATOM 0 HG23 ILE A 61 -1.276 -3.174 2.534 1.00 0.00 H new ATOM 0 HD11 ILE A 61 1.177 -0.506 1.088 1.00 0.00 H new ATOM 0 HD12 ILE A 61 -0.013 -1.263 0.002 1.00 0.00 H new ATOM 0 HD13 ILE A 61 -0.339 -1.163 1.749 1.00 0.00 H new ATOM 940 N ASN A 62 0.172 -6.923 0.588 1.00 0.00 N ATOM 941 CA ASN A 62 -0.576 -8.114 0.214 1.00 0.00 C ATOM 942 C ASN A 62 -0.396 -9.223 1.255 1.00 0.00 C ATOM 943 O ASN A 62 -1.327 -9.975 1.541 1.00 0.00 O ATOM 944 CB ASN A 62 -0.151 -8.601 -1.180 1.00 0.00 C ATOM 945 CG ASN A 62 0.743 -9.820 -1.119 1.00 0.00 C ATOM 946 OD1 ASN A 62 0.386 -10.899 -1.592 1.00 0.00 O ATOM 947 ND2 ASN A 62 1.914 -9.646 -0.529 1.00 0.00 N ATOM 0 H ASN A 62 0.939 -6.681 -0.039 1.00 0.00 H new ATOM 0 HA ASN A 62 -1.634 -7.855 0.180 1.00 0.00 H new ATOM 0 HB2 ASN A 62 -1.040 -8.835 -1.766 1.00 0.00 H new ATOM 0 HB3 ASN A 62 0.371 -7.797 -1.699 1.00 0.00 H new ATOM 0 HD21 ASN A 62 2.567 -10.426 -0.451 1.00 0.00 H new ATOM 0 HD22 ASN A 62 2.164 -8.732 -0.152 1.00 0.00 H new ATOM 954 N ALA A 63 0.815 -9.328 1.800 1.00 0.00 N ATOM 955 CA ALA A 63 1.126 -10.356 2.788 1.00 0.00 C ATOM 956 C ALA A 63 0.646 -9.982 4.185 1.00 0.00 C ATOM 957 O ALA A 63 0.091 -10.811 4.907 1.00 0.00 O ATOM 958 CB ALA A 63 2.624 -10.622 2.806 1.00 0.00 C ATOM 0 H ALA A 63 1.596 -8.713 1.573 1.00 0.00 H new ATOM 0 HA ALA A 63 0.593 -11.261 2.494 1.00 0.00 H new ATOM 0 HB1 ALA A 63 2.848 -11.390 3.546 1.00 0.00 H new ATOM 0 HB2 ALA A 63 2.945 -10.962 1.821 1.00 0.00 H new ATOM 0 HB3 ALA A 63 3.153 -9.705 3.064 1.00 0.00 H new ATOM 964 N GLN A 64 0.888 -8.735 4.566 1.00 0.00 N ATOM 965 CA GLN A 64 0.509 -8.249 5.886 1.00 0.00 C ATOM 966 C GLN A 64 -0.858 -7.575 5.882 1.00 0.00 C ATOM 967 O GLN A 64 -1.468 -7.394 6.935 1.00 0.00 O ATOM 968 CB GLN A 64 1.569 -7.279 6.402 1.00 0.00 C ATOM 969 CG GLN A 64 2.834 -7.971 6.883 1.00 0.00 C ATOM 970 CD GLN A 64 2.647 -8.661 8.220 1.00 0.00 C ATOM 971 OE1 GLN A 64 2.929 -8.089 9.273 1.00 0.00 O ATOM 972 NE2 GLN A 64 2.168 -9.899 8.183 1.00 0.00 N ATOM 0 H GLN A 64 1.347 -8.039 3.977 1.00 0.00 H new ATOM 0 HA GLN A 64 0.442 -9.112 6.548 1.00 0.00 H new ATOM 0 HB2 GLN A 64 1.826 -6.577 5.609 1.00 0.00 H new ATOM 0 HB3 GLN A 64 1.149 -6.695 7.221 1.00 0.00 H new ATOM 0 HG2 GLN A 64 3.148 -8.704 6.140 1.00 0.00 H new ATOM 0 HG3 GLN A 64 3.636 -7.238 6.965 1.00 0.00 H new ATOM 0 HE21 GLN A 64 1.948 -10.334 7.287 1.00 0.00 H new ATOM 0 HE22 GLN A 64 2.020 -10.415 9.050 1.00 0.00 H new ATOM 981 N HIS A 65 -1.342 -7.203 4.702 1.00 0.00 N ATOM 982 CA HIS A 65 -2.647 -6.549 4.600 1.00 0.00 C ATOM 983 C HIS A 65 -3.490 -7.185 3.498 1.00 0.00 C ATOM 984 O HIS A 65 -3.111 -8.274 3.019 1.00 0.00 O ATOM 985 CB HIS A 65 -2.494 -5.044 4.334 1.00 0.00 C ATOM 986 CG HIS A 65 -1.605 -4.330 5.311 1.00 0.00 C ATOM 987 ND1 HIS A 65 -0.345 -3.856 5.176 1.00 0.00 N flip ATOM 988 CD2 HIS A 65 -1.988 -4.021 6.602 1.00 0.00 C flip ATOM 989 CE1 HIS A 65 0.010 -3.278 6.367 1.00 0.00 C flip ATOM 990 NE2 HIS A 65 -0.997 -3.388 7.213 1.00 0.00 N flip ATOM 991 OXT HIS A 65 -4.522 -6.589 3.126 1.00 0.00 O ATOM 0 H HIS A 65 -0.861 -7.339 3.813 1.00 0.00 H new ATOM 0 HA HIS A 65 -3.155 -6.683 5.555 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -2.096 -4.903 3.329 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -3.481 -4.581 4.354 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -2.945 -4.258 7.044 1.00 0.00 H new ATOM 0 HE1 HIS A 65 0.959 -2.809 6.579 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -1.010 -3.044 8.173 1.00 0.00 H new