USER MOD reduce.3.24.130724 H: found=0, std=0, add=461, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 464 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 49 MET CE :methyl -151:sc= -3.85 (180deg=-2.13) USER MOD Set 1.2: A 64 CYS SG : rot -30:sc= -1.14 USER MOD Set 1.3: A 77 SER OG : rot 65:sc= -1.37! USER MOD Set 2.1: A 50 GLN : amide:sc= -2.42 K(o=-0.79,f=-6.3!) USER MOD Set 2.2: A 54 SER OG : rot -110:sc= 1.63 USER MOD Set 3.1: A 34 ASN : amide:sc= -4.51! C(o=-4.4!,f=-8.3!) USER MOD Set 3.2: A 63 TYR OH : rot 129:sc= 0.0646 USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ -116:sc= 1.11 (180deg=-0.471) USER MOD Single : A 35 THR OG1 : rot 165:sc= 2.13 USER MOD Single : A 41 TYR OH : rot -168:sc= 1.17 USER MOD Single : A 45 THR OG1 : rot 180:sc= -0.0195 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 48 GLN : amide:sc= -0.0145 X(o=-0.014,f=0) USER MOD Single : A 51 THR OG1 : rot 63:sc= 1.26 USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 73 GLN : amide:sc=-0.00235 K(o=-0.0023,f=-0.72) USER MOD Single : A 75 TYR OH : rot 180:sc= 0 USER MOD Single : A 76 ASN : amide:sc= 0.00492 K(o=0.0049,f=-6.2!) USER MOD Single : A 78 LYS NZ :NH3+ 163:sc= -0.0203 (180deg=-0.243) USER MOD Single : A 85 TYR OH : rot 180:sc= 0 USER MOD Single : A 86 THR OG1 : rot -47:sc= 1.17 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 25 -3.908 3.710 -14.177 1.00 0.00 N ATOM 2 CA ASP A 25 -3.041 2.621 -13.654 1.00 0.00 C ATOM 3 C ASP A 25 -2.071 3.146 -12.600 1.00 0.00 C ATOM 4 O ASP A 25 -0.855 3.116 -12.789 1.00 0.00 O ATOM 5 CB ASP A 25 -2.271 2.006 -14.826 1.00 0.00 C ATOM 6 CG ASP A 25 -1.596 3.054 -15.689 1.00 0.00 C ATOM 7 OD1 ASP A 25 -1.134 4.074 -15.133 1.00 0.00 O ATOM 8 OD2 ASP A 25 -1.529 2.856 -16.920 1.00 0.00 O ATOM 0 HA ASP A 25 -3.664 1.865 -13.176 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -1.519 1.317 -14.441 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -2.956 1.420 -15.439 1.00 0.00 H new ATOM 15 N VAL A 26 -2.618 3.629 -11.490 1.00 0.00 N ATOM 16 CA VAL A 26 -1.804 4.162 -10.405 1.00 0.00 C ATOM 17 C VAL A 26 -0.998 3.057 -9.729 1.00 0.00 C ATOM 18 O VAL A 26 -1.552 2.050 -9.292 1.00 0.00 O ATOM 19 CB VAL A 26 -2.670 4.876 -9.350 1.00 0.00 C ATOM 20 CG1 VAL A 26 -1.795 5.540 -8.296 1.00 0.00 C ATOM 21 CG2 VAL A 26 -3.585 5.896 -10.010 1.00 0.00 C ATOM 0 H VAL A 26 -3.623 3.662 -11.318 1.00 0.00 H new ATOM 0 HA VAL A 26 -1.120 4.886 -10.848 1.00 0.00 H new ATOM 0 HB VAL A 26 -3.291 4.130 -8.855 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -2.426 6.039 -7.560 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -1.187 4.784 -7.799 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -1.145 6.273 -8.773 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.189 6.390 -9.248 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -2.984 6.639 -10.534 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -4.239 5.392 -10.721 1.00 0.00 H new ATOM 31 N MET A 27 0.313 3.257 -9.648 1.00 0.00 N ATOM 32 CA MET A 27 1.199 2.280 -9.025 1.00 0.00 C ATOM 33 C MET A 27 1.367 2.570 -7.536 1.00 0.00 C ATOM 34 O MET A 27 1.400 3.728 -7.119 1.00 0.00 O ATOM 35 CB MET A 27 2.557 2.283 -9.728 1.00 0.00 C ATOM 36 CG MET A 27 2.853 0.991 -10.472 1.00 0.00 C ATOM 37 SD MET A 27 3.317 1.264 -12.193 1.00 0.00 S ATOM 38 CE MET A 27 2.589 -0.176 -12.969 1.00 0.00 C ATOM 0 H MET A 27 0.786 4.087 -10.006 1.00 0.00 H new ATOM 0 HA MET A 27 0.751 1.292 -9.127 1.00 0.00 H new ATOM 0 HB2 MET A 27 2.592 3.115 -10.431 1.00 0.00 H new ATOM 0 HB3 MET A 27 3.340 2.456 -8.990 1.00 0.00 H new ATOM 0 HG2 MET A 27 3.658 0.461 -9.963 1.00 0.00 H new ATOM 0 HG3 MET A 27 1.974 0.347 -10.435 1.00 0.00 H new ATOM 0 HE1 MET A 27 2.790 -0.153 -14.040 1.00 0.00 H new ATOM 0 HE2 MET A 27 3.021 -1.079 -12.538 1.00 0.00 H new ATOM 0 HE3 MET A 27 1.512 -0.174 -12.802 1.00 0.00 H new ATOM 48 N TRP A 28 1.457 1.510 -6.738 1.00 0.00 N ATOM 49 CA TRP A 28 1.605 1.654 -5.292 1.00 0.00 C ATOM 50 C TRP A 28 2.662 0.701 -4.736 1.00 0.00 C ATOM 51 O TRP A 28 3.349 0.012 -5.486 1.00 0.00 O ATOM 52 CB TRP A 28 0.262 1.399 -4.604 1.00 0.00 C ATOM 53 CG TRP A 28 -0.754 2.467 -4.869 1.00 0.00 C ATOM 54 CD1 TRP A 28 -1.443 2.672 -6.029 1.00 0.00 C ATOM 55 CD2 TRP A 28 -1.193 3.476 -3.956 1.00 0.00 C ATOM 56 NE1 TRP A 28 -2.285 3.749 -5.893 1.00 0.00 N ATOM 57 CE2 TRP A 28 -2.150 4.260 -4.628 1.00 0.00 C ATOM 58 CE3 TRP A 28 -0.871 3.795 -2.633 1.00 0.00 C ATOM 59 CZ2 TRP A 28 -2.786 5.340 -4.023 1.00 0.00 C ATOM 60 CZ3 TRP A 28 -1.503 4.867 -2.034 1.00 0.00 C ATOM 61 CH2 TRP A 28 -2.452 5.629 -2.727 1.00 0.00 C ATOM 0 H TRP A 28 1.430 0.545 -7.066 1.00 0.00 H new ATOM 0 HA TRP A 28 1.934 2.673 -5.090 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -0.133 0.440 -4.940 1.00 0.00 H new ATOM 0 HB3 TRP A 28 0.422 1.319 -3.529 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -1.341 2.075 -6.923 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -2.909 4.110 -6.615 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -0.141 3.213 -2.089 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -3.517 5.929 -4.557 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -1.261 5.122 -1.013 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -2.929 6.460 -2.230 1.00 0.00 H new ATOM 72 N GLU A 29 2.777 0.679 -3.410 1.00 0.00 N ATOM 73 CA GLU A 29 3.735 -0.182 -2.720 1.00 0.00 C ATOM 74 C GLU A 29 3.290 -0.387 -1.277 1.00 0.00 C ATOM 75 O GLU A 29 2.683 0.501 -0.681 1.00 0.00 O ATOM 76 CB GLU A 29 5.137 0.431 -2.752 1.00 0.00 C ATOM 77 CG GLU A 29 5.172 1.896 -2.348 1.00 0.00 C ATOM 78 CD GLU A 29 6.127 2.162 -1.200 1.00 0.00 C ATOM 79 OE1 GLU A 29 5.826 1.736 -0.066 1.00 0.00 O ATOM 80 OE2 GLU A 29 7.176 2.798 -1.436 1.00 0.00 O ATOM 0 H GLU A 29 2.212 1.255 -2.786 1.00 0.00 H new ATOM 0 HA GLU A 29 3.771 -1.144 -3.231 1.00 0.00 H new ATOM 0 HB2 GLU A 29 5.787 -0.136 -2.086 1.00 0.00 H new ATOM 0 HB3 GLU A 29 5.545 0.331 -3.758 1.00 0.00 H new ATOM 0 HG2 GLU A 29 5.466 2.499 -3.207 1.00 0.00 H new ATOM 0 HG3 GLU A 29 4.169 2.214 -2.063 1.00 0.00 H new ATOM 87 N TYR A 30 3.579 -1.557 -0.716 1.00 0.00 N ATOM 88 CA TYR A 30 3.182 -1.853 0.657 1.00 0.00 C ATOM 89 C TYR A 30 4.345 -2.419 1.467 1.00 0.00 C ATOM 90 O TYR A 30 5.129 -3.228 0.969 1.00 0.00 O ATOM 91 CB TYR A 30 2.014 -2.843 0.665 1.00 0.00 C ATOM 92 CG TYR A 30 2.378 -4.216 0.145 1.00 0.00 C ATOM 93 CD1 TYR A 30 3.042 -5.130 0.952 1.00 0.00 C ATOM 94 CD2 TYR A 30 2.056 -4.596 -1.152 1.00 0.00 C ATOM 95 CE1 TYR A 30 3.376 -6.386 0.481 1.00 0.00 C ATOM 96 CE2 TYR A 30 2.386 -5.850 -1.630 1.00 0.00 C ATOM 97 CZ TYR A 30 3.046 -6.740 -0.811 1.00 0.00 C ATOM 98 OH TYR A 30 3.377 -7.989 -1.283 1.00 0.00 O ATOM 0 H TYR A 30 4.082 -2.310 -1.186 1.00 0.00 H new ATOM 0 HA TYR A 30 2.871 -0.918 1.122 1.00 0.00 H new ATOM 0 HB2 TYR A 30 1.637 -2.938 1.683 1.00 0.00 H new ATOM 0 HB3 TYR A 30 1.202 -2.439 0.061 1.00 0.00 H new ATOM 0 HD1 TYR A 30 3.302 -4.855 1.964 1.00 0.00 H new ATOM 0 HD2 TYR A 30 1.540 -3.900 -1.797 1.00 0.00 H new ATOM 0 HE1 TYR A 30 3.892 -7.086 1.121 1.00 0.00 H new ATOM 0 HE2 TYR A 30 2.128 -6.131 -2.640 1.00 0.00 H new ATOM 0 HH TYR A 30 3.073 -8.079 -2.210 1.00 0.00 H new ATOM 108 N LYS A 31 4.438 -1.998 2.723 1.00 0.00 N ATOM 109 CA LYS A 31 5.488 -2.466 3.618 1.00 0.00 C ATOM 110 C LYS A 31 4.876 -3.074 4.875 1.00 0.00 C ATOM 111 O LYS A 31 4.109 -2.419 5.581 1.00 0.00 O ATOM 112 CB LYS A 31 6.429 -1.319 3.992 1.00 0.00 C ATOM 113 CG LYS A 31 7.674 -1.770 4.739 1.00 0.00 C ATOM 114 CD LYS A 31 8.738 -0.684 4.751 1.00 0.00 C ATOM 115 CE LYS A 31 8.453 0.363 5.815 1.00 0.00 C ATOM 116 NZ LYS A 31 8.966 1.706 5.427 1.00 0.00 N ATOM 0 H LYS A 31 3.794 -1.329 3.146 1.00 0.00 H new ATOM 0 HA LYS A 31 6.066 -3.232 3.100 1.00 0.00 H new ATOM 0 HB2 LYS A 31 6.730 -0.797 3.084 1.00 0.00 H new ATOM 0 HB3 LYS A 31 5.886 -0.601 4.608 1.00 0.00 H new ATOM 0 HG2 LYS A 31 7.410 -2.034 5.763 1.00 0.00 H new ATOM 0 HG3 LYS A 31 8.075 -2.669 4.271 1.00 0.00 H new ATOM 0 HD2 LYS A 31 9.715 -1.132 4.933 1.00 0.00 H new ATOM 0 HD3 LYS A 31 8.783 -0.207 3.772 1.00 0.00 H new ATOM 0 HE2 LYS A 31 7.378 0.421 5.988 1.00 0.00 H new ATOM 0 HE3 LYS A 31 8.911 0.058 6.756 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 9.710 1.999 6.092 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 9.359 1.663 4.465 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 8.188 2.395 5.452 1.00 0.00 H new ATOM 130 N TRP A 32 5.214 -4.329 5.147 1.00 0.00 N ATOM 131 CA TRP A 32 4.688 -5.023 6.316 1.00 0.00 C ATOM 132 C TRP A 32 5.035 -4.277 7.598 1.00 0.00 C ATOM 133 O TRP A 32 4.162 -3.983 8.415 1.00 0.00 O ATOM 134 CB TRP A 32 5.243 -6.447 6.382 1.00 0.00 C ATOM 135 CG TRP A 32 4.855 -7.295 5.211 1.00 0.00 C ATOM 136 CD1 TRP A 32 5.673 -7.744 4.215 1.00 0.00 C ATOM 137 CD2 TRP A 32 3.548 -7.799 4.913 1.00 0.00 C ATOM 138 NE1 TRP A 32 4.957 -8.496 3.318 1.00 0.00 N ATOM 139 CE2 TRP A 32 3.649 -8.545 3.723 1.00 0.00 C ATOM 140 CE3 TRP A 32 2.302 -7.691 5.537 1.00 0.00 C ATOM 141 CZ2 TRP A 32 2.552 -9.180 3.148 1.00 0.00 C ATOM 142 CZ3 TRP A 32 1.215 -8.322 4.964 1.00 0.00 C ATOM 143 CH2 TRP A 32 1.345 -9.059 3.780 1.00 0.00 C ATOM 0 H TRP A 32 5.849 -4.886 4.575 1.00 0.00 H new ATOM 0 HA TRP A 32 3.603 -5.063 6.222 1.00 0.00 H new ATOM 0 HB2 TRP A 32 6.330 -6.402 6.443 1.00 0.00 H new ATOM 0 HB3 TRP A 32 4.892 -6.923 7.297 1.00 0.00 H new ATOM 0 HD1 TRP A 32 6.731 -7.537 4.143 1.00 0.00 H new ATOM 0 HE1 TRP A 32 5.337 -8.946 2.485 1.00 0.00 H new ATOM 0 HE3 TRP A 32 2.191 -7.125 6.450 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 2.650 -9.748 2.235 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 0.247 -8.246 5.438 1.00 0.00 H new ATOM 0 HH2 TRP A 32 0.476 -9.541 3.358 1.00 0.00 H new ATOM 154 N GLU A 33 6.317 -3.977 7.769 1.00 0.00 N ATOM 155 CA GLU A 33 6.784 -3.267 8.954 1.00 0.00 C ATOM 156 C GLU A 33 6.727 -1.758 8.748 1.00 0.00 C ATOM 157 O GLU A 33 6.458 -1.281 7.645 1.00 0.00 O ATOM 158 CB GLU A 33 8.211 -3.699 9.301 1.00 0.00 C ATOM 159 CG GLU A 33 8.296 -4.582 10.535 1.00 0.00 C ATOM 160 CD GLU A 33 9.330 -5.681 10.396 1.00 0.00 C ATOM 161 OE1 GLU A 33 10.421 -5.406 9.853 1.00 0.00 O ATOM 162 OE2 GLU A 33 9.049 -6.819 10.828 1.00 0.00 O ATOM 0 H GLU A 33 7.052 -4.214 7.102 1.00 0.00 H new ATOM 0 HA GLU A 33 6.123 -3.521 9.783 1.00 0.00 H new ATOM 0 HB2 GLU A 33 8.636 -4.234 8.452 1.00 0.00 H new ATOM 0 HB3 GLU A 33 8.823 -2.811 9.457 1.00 0.00 H new ATOM 0 HG2 GLU A 33 8.540 -3.967 11.401 1.00 0.00 H new ATOM 0 HG3 GLU A 33 7.320 -5.029 10.725 1.00 0.00 H new ATOM 169 N ASN A 34 6.984 -1.013 9.818 1.00 0.00 N ATOM 170 CA ASN A 34 6.964 0.444 9.760 1.00 0.00 C ATOM 171 C ASN A 34 8.339 1.016 10.092 1.00 0.00 C ATOM 172 O ASN A 34 8.453 2.020 10.795 1.00 0.00 O ATOM 173 CB ASN A 34 5.919 0.998 10.730 1.00 0.00 C ATOM 174 CG ASN A 34 5.756 2.502 10.612 1.00 0.00 C ATOM 175 OD1 ASN A 34 6.471 3.157 9.854 1.00 0.00 O ATOM 176 ND2 ASN A 34 4.812 3.055 11.363 1.00 0.00 N ATOM 0 H ASN A 34 7.209 -1.395 10.737 1.00 0.00 H new ATOM 0 HA ASN A 34 6.700 0.742 8.745 1.00 0.00 H new ATOM 0 HB2 ASN A 34 4.960 0.516 10.540 1.00 0.00 H new ATOM 0 HB3 ASN A 34 6.206 0.746 11.751 1.00 0.00 H new ATOM 0 HD21 ASN A 34 4.656 4.062 11.326 1.00 0.00 H new ATOM 0 HD22 ASN A 34 4.243 2.473 11.977 1.00 0.00 H new ATOM 183 N THR A 35 9.381 0.365 9.585 1.00 0.00 N ATOM 184 CA THR A 35 10.749 0.803 9.829 1.00 0.00 C ATOM 185 C THR A 35 11.349 1.439 8.581 1.00 0.00 C ATOM 186 O THR A 35 10.686 1.557 7.550 1.00 0.00 O ATOM 187 CB THR A 35 11.617 -0.378 10.271 1.00 0.00 C ATOM 188 OG1 THR A 35 12.133 -1.072 9.149 1.00 0.00 O ATOM 189 CG2 THR A 35 10.878 -1.381 11.126 1.00 0.00 C ATOM 0 H THR A 35 9.303 -0.468 9.002 1.00 0.00 H new ATOM 0 HA THR A 35 10.724 1.549 10.624 1.00 0.00 H new ATOM 0 HB THR A 35 12.416 0.064 10.866 1.00 0.00 H new ATOM 0 HG1 THR A 35 12.858 -1.665 9.436 1.00 0.00 H new ATOM 0 HG21 THR A 35 11.553 -2.191 11.403 1.00 0.00 H new ATOM 0 HG22 THR A 35 10.511 -0.890 12.027 1.00 0.00 H new ATOM 0 HG23 THR A 35 10.036 -1.787 10.565 1.00 0.00 H new ATOM 197 N GLY A 36 12.613 1.834 8.678 1.00 0.00 N ATOM 198 CA GLY A 36 13.291 2.437 7.548 1.00 0.00 C ATOM 199 C GLY A 36 14.039 1.412 6.716 1.00 0.00 C ATOM 200 O GLY A 36 14.524 1.721 5.627 1.00 0.00 O ATOM 0 H GLY A 36 13.181 1.747 9.521 1.00 0.00 H new ATOM 0 HA2 GLY A 36 12.562 2.950 6.921 1.00 0.00 H new ATOM 0 HA3 GLY A 36 13.991 3.192 7.907 1.00 0.00 H new ATOM 204 N ASP A 37 14.134 0.187 7.231 1.00 0.00 N ATOM 205 CA ASP A 37 14.827 -0.888 6.532 1.00 0.00 C ATOM 206 C ASP A 37 13.855 -1.980 6.088 1.00 0.00 C ATOM 207 O ASP A 37 14.183 -2.795 5.226 1.00 0.00 O ATOM 208 CB ASP A 37 15.911 -1.489 7.430 1.00 0.00 C ATOM 209 CG ASP A 37 15.376 -1.895 8.789 1.00 0.00 C ATOM 210 OD1 ASP A 37 14.239 -2.410 8.850 1.00 0.00 O ATOM 211 OD2 ASP A 37 16.093 -1.698 9.792 1.00 0.00 O ATOM 0 H ASP A 37 13.738 -0.083 8.131 1.00 0.00 H new ATOM 0 HA ASP A 37 15.290 -0.463 5.641 1.00 0.00 H new ATOM 0 HB2 ASP A 37 16.345 -2.360 6.938 1.00 0.00 H new ATOM 0 HB3 ASP A 37 16.714 -0.764 7.561 1.00 0.00 H new ATOM 216 N ALA A 38 12.657 -1.994 6.679 1.00 0.00 N ATOM 217 CA ALA A 38 11.641 -2.990 6.339 1.00 0.00 C ATOM 218 C ALA A 38 11.554 -3.208 4.831 1.00 0.00 C ATOM 219 O ALA A 38 12.035 -2.391 4.047 1.00 0.00 O ATOM 220 CB ALA A 38 10.286 -2.565 6.885 1.00 0.00 C ATOM 0 H ALA A 38 12.368 -1.327 7.395 1.00 0.00 H new ATOM 0 HA ALA A 38 11.933 -3.935 6.798 1.00 0.00 H new ATOM 0 HB1 ALA A 38 9.538 -3.314 6.626 1.00 0.00 H new ATOM 0 HB2 ALA A 38 10.344 -2.470 7.969 1.00 0.00 H new ATOM 0 HB3 ALA A 38 10.004 -1.605 6.452 1.00 0.00 H new ATOM 226 N GLU A 39 10.935 -4.316 4.431 1.00 0.00 N ATOM 227 CA GLU A 39 10.785 -4.639 3.018 1.00 0.00 C ATOM 228 C GLU A 39 10.099 -3.500 2.273 1.00 0.00 C ATOM 229 O GLU A 39 9.803 -2.456 2.853 1.00 0.00 O ATOM 230 CB GLU A 39 9.983 -5.931 2.851 1.00 0.00 C ATOM 231 CG GLU A 39 10.618 -7.133 3.534 1.00 0.00 C ATOM 232 CD GLU A 39 9.659 -8.299 3.675 1.00 0.00 C ATOM 233 OE1 GLU A 39 8.808 -8.262 4.588 1.00 0.00 O ATOM 234 OE2 GLU A 39 9.759 -9.250 2.871 1.00 0.00 O ATOM 0 H GLU A 39 10.530 -5.004 5.066 1.00 0.00 H new ATOM 0 HA GLU A 39 11.779 -4.781 2.594 1.00 0.00 H new ATOM 0 HB2 GLU A 39 8.981 -5.782 3.254 1.00 0.00 H new ATOM 0 HB3 GLU A 39 9.871 -6.145 1.788 1.00 0.00 H new ATOM 0 HG2 GLU A 39 11.490 -7.452 2.963 1.00 0.00 H new ATOM 0 HG3 GLU A 39 10.974 -6.839 4.521 1.00 0.00 H new ATOM 241 N LEU A 40 9.855 -3.707 0.987 1.00 0.00 N ATOM 242 CA LEU A 40 9.207 -2.692 0.165 1.00 0.00 C ATOM 243 C LEU A 40 8.683 -3.284 -1.137 1.00 0.00 C ATOM 244 O LEU A 40 9.353 -3.241 -2.168 1.00 0.00 O ATOM 245 CB LEU A 40 10.180 -1.553 -0.139 1.00 0.00 C ATOM 246 CG LEU A 40 9.530 -0.185 -0.353 1.00 0.00 C ATOM 247 CD1 LEU A 40 8.450 -0.270 -1.421 1.00 0.00 C ATOM 248 CD2 LEU A 40 8.951 0.338 0.952 1.00 0.00 C ATOM 0 H LEU A 40 10.095 -4.565 0.490 1.00 0.00 H new ATOM 0 HA LEU A 40 8.360 -2.301 0.728 1.00 0.00 H new ATOM 0 HB2 LEU A 40 10.892 -1.475 0.682 1.00 0.00 H new ATOM 0 HB3 LEU A 40 10.750 -1.811 -1.032 1.00 0.00 H new ATOM 0 HG LEU A 40 10.296 0.512 -0.694 1.00 0.00 H new ATOM 0 HD11 LEU A 40 7.998 0.712 -1.560 1.00 0.00 H new ATOM 0 HD12 LEU A 40 8.892 -0.603 -2.360 1.00 0.00 H new ATOM 0 HD13 LEU A 40 7.685 -0.981 -1.109 1.00 0.00 H new ATOM 0 HD21 LEU A 40 8.492 1.312 0.782 1.00 0.00 H new ATOM 0 HD22 LEU A 40 8.198 -0.358 1.321 1.00 0.00 H new ATOM 0 HD23 LEU A 40 9.747 0.436 1.690 1.00 0.00 H new ATOM 260 N TYR A 41 7.471 -3.825 -1.082 1.00 0.00 N ATOM 261 CA TYR A 41 6.839 -4.412 -2.256 1.00 0.00 C ATOM 262 C TYR A 41 5.551 -3.670 -2.583 1.00 0.00 C ATOM 263 O TYR A 41 5.364 -2.529 -2.168 1.00 0.00 O ATOM 264 CB TYR A 41 6.548 -5.897 -2.027 1.00 0.00 C ATOM 265 CG TYR A 41 7.659 -6.636 -1.312 1.00 0.00 C ATOM 266 CD1 TYR A 41 8.967 -6.579 -1.777 1.00 0.00 C ATOM 267 CD2 TYR A 41 7.397 -7.389 -0.175 1.00 0.00 C ATOM 268 CE1 TYR A 41 9.983 -7.252 -1.126 1.00 0.00 C ATOM 269 CE2 TYR A 41 8.409 -8.065 0.481 1.00 0.00 C ATOM 270 CZ TYR A 41 9.700 -7.993 0.001 1.00 0.00 C ATOM 271 OH TYR A 41 10.710 -8.665 0.649 1.00 0.00 O ATOM 0 H TYR A 41 6.906 -3.869 -0.234 1.00 0.00 H new ATOM 0 HA TYR A 41 7.525 -4.321 -3.099 1.00 0.00 H new ATOM 0 HB2 TYR A 41 5.630 -5.992 -1.447 1.00 0.00 H new ATOM 0 HB3 TYR A 41 6.368 -6.375 -2.990 1.00 0.00 H new ATOM 0 HD1 TYR A 41 9.193 -6.000 -2.660 1.00 0.00 H new ATOM 0 HD2 TYR A 41 6.387 -7.447 0.203 1.00 0.00 H new ATOM 0 HE1 TYR A 41 10.995 -7.198 -1.499 1.00 0.00 H new ATOM 0 HE2 TYR A 41 8.190 -8.646 1.364 1.00 0.00 H new ATOM 0 HH TYR A 41 10.324 -9.286 1.301 1.00 0.00 H new ATOM 281 N GLY A 42 4.666 -4.324 -3.324 1.00 0.00 N ATOM 282 CA GLY A 42 3.410 -3.709 -3.683 1.00 0.00 C ATOM 283 C GLY A 42 3.456 -2.895 -4.967 1.00 0.00 C ATOM 284 O GLY A 42 2.532 -2.127 -5.223 1.00 0.00 O ATOM 0 H GLY A 42 4.799 -5.270 -3.682 1.00 0.00 H new ATOM 0 HA2 GLY A 42 2.654 -4.488 -3.787 1.00 0.00 H new ATOM 0 HA3 GLY A 42 3.090 -3.061 -2.867 1.00 0.00 H new ATOM 288 N PRO A 43 4.500 -3.033 -5.817 1.00 0.00 N ATOM 289 CA PRO A 43 4.580 -2.274 -7.069 1.00 0.00 C ATOM 290 C PRO A 43 3.562 -2.756 -8.095 1.00 0.00 C ATOM 291 O PRO A 43 3.912 -3.098 -9.225 1.00 0.00 O ATOM 292 CB PRO A 43 6.004 -2.531 -7.558 1.00 0.00 C ATOM 293 CG PRO A 43 6.379 -3.842 -6.964 1.00 0.00 C ATOM 294 CD PRO A 43 5.662 -3.928 -5.644 1.00 0.00 C ATOM 0 HA PRO A 43 4.359 -1.217 -6.922 1.00 0.00 H new ATOM 0 HB2 PRO A 43 6.049 -2.563 -8.647 1.00 0.00 H new ATOM 0 HB3 PRO A 43 6.682 -1.741 -7.234 1.00 0.00 H new ATOM 0 HG2 PRO A 43 6.088 -4.663 -7.619 1.00 0.00 H new ATOM 0 HG3 PRO A 43 7.458 -3.912 -6.826 1.00 0.00 H new ATOM 0 HD2 PRO A 43 5.351 -4.949 -5.423 1.00 0.00 H new ATOM 0 HD3 PRO A 43 6.298 -3.603 -4.821 1.00 0.00 H new ATOM 302 N PHE A 44 2.297 -2.778 -7.689 1.00 0.00 N ATOM 303 CA PHE A 44 1.215 -3.213 -8.559 1.00 0.00 C ATOM 304 C PHE A 44 0.167 -2.113 -8.681 1.00 0.00 C ATOM 305 O PHE A 44 0.163 -1.160 -7.902 1.00 0.00 O ATOM 306 CB PHE A 44 0.579 -4.497 -8.015 1.00 0.00 C ATOM 307 CG PHE A 44 1.572 -5.456 -7.415 1.00 0.00 C ATOM 308 CD1 PHE A 44 1.996 -5.306 -6.103 1.00 0.00 C ATOM 309 CD2 PHE A 44 2.084 -6.506 -8.162 1.00 0.00 C ATOM 310 CE1 PHE A 44 2.909 -6.185 -5.550 1.00 0.00 C ATOM 311 CE2 PHE A 44 2.998 -7.387 -7.612 1.00 0.00 C ATOM 312 CZ PHE A 44 3.410 -7.225 -6.303 1.00 0.00 C ATOM 0 H PHE A 44 1.996 -2.497 -6.756 1.00 0.00 H new ATOM 0 HA PHE A 44 1.622 -3.420 -9.549 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -0.161 -4.234 -7.259 1.00 0.00 H new ATOM 0 HB3 PHE A 44 0.045 -4.998 -8.823 1.00 0.00 H new ATOM 0 HD1 PHE A 44 1.609 -4.493 -5.506 1.00 0.00 H new ATOM 0 HD2 PHE A 44 1.765 -6.638 -9.186 1.00 0.00 H new ATOM 0 HE1 PHE A 44 3.230 -6.056 -4.527 1.00 0.00 H new ATOM 0 HE2 PHE A 44 3.389 -8.200 -8.205 1.00 0.00 H new ATOM 0 HZ PHE A 44 4.123 -7.912 -5.871 1.00 0.00 H new ATOM 322 N THR A 45 -0.713 -2.243 -9.664 1.00 0.00 N ATOM 323 CA THR A 45 -1.758 -1.248 -9.884 1.00 0.00 C ATOM 324 C THR A 45 -2.610 -1.065 -8.635 1.00 0.00 C ATOM 325 O THR A 45 -2.861 -2.020 -7.900 1.00 0.00 O ATOM 326 CB THR A 45 -2.647 -1.656 -11.061 1.00 0.00 C ATOM 327 OG1 THR A 45 -3.557 -2.670 -10.676 1.00 0.00 O ATOM 328 CG2 THR A 45 -1.867 -2.166 -12.255 1.00 0.00 C ATOM 0 H THR A 45 -0.726 -3.024 -10.320 1.00 0.00 H new ATOM 0 HA THR A 45 -1.272 -0.300 -10.115 1.00 0.00 H new ATOM 0 HB THR A 45 -3.171 -0.746 -11.353 1.00 0.00 H new ATOM 0 HG1 THR A 45 -4.117 -2.915 -11.442 1.00 0.00 H new ATOM 0 HG21 THR A 45 -2.559 -2.437 -13.053 1.00 0.00 H new ATOM 0 HG22 THR A 45 -1.193 -1.386 -12.609 1.00 0.00 H new ATOM 0 HG23 THR A 45 -1.287 -3.042 -11.964 1.00 0.00 H new ATOM 336 N SER A 46 -3.060 0.167 -8.401 1.00 0.00 N ATOM 337 CA SER A 46 -3.896 0.467 -7.241 1.00 0.00 C ATOM 338 C SER A 46 -5.019 -0.556 -7.127 1.00 0.00 C ATOM 339 O SER A 46 -5.478 -0.879 -6.031 1.00 0.00 O ATOM 340 CB SER A 46 -4.481 1.876 -7.353 1.00 0.00 C ATOM 341 OG SER A 46 -5.486 1.935 -8.349 1.00 0.00 O ATOM 0 H SER A 46 -2.860 0.970 -8.997 1.00 0.00 H new ATOM 0 HA SER A 46 -3.277 0.417 -6.345 1.00 0.00 H new ATOM 0 HB2 SER A 46 -4.899 2.177 -6.392 1.00 0.00 H new ATOM 0 HB3 SER A 46 -3.687 2.584 -7.591 1.00 0.00 H new ATOM 0 HG SER A 46 -5.844 2.846 -8.399 1.00 0.00 H new ATOM 347 N ALA A 47 -5.441 -1.074 -8.275 1.00 0.00 N ATOM 348 CA ALA A 47 -6.492 -2.075 -8.328 1.00 0.00 C ATOM 349 C ALA A 47 -6.029 -3.366 -7.664 1.00 0.00 C ATOM 350 O ALA A 47 -6.781 -4.006 -6.928 1.00 0.00 O ATOM 351 CB ALA A 47 -6.889 -2.330 -9.774 1.00 0.00 C ATOM 0 H ALA A 47 -5.066 -0.812 -9.187 1.00 0.00 H new ATOM 0 HA ALA A 47 -7.362 -1.705 -7.785 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -7.678 -3.082 -9.808 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -7.251 -1.404 -10.221 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -6.023 -2.687 -10.331 1.00 0.00 H new ATOM 357 N GLN A 48 -4.779 -3.737 -7.928 1.00 0.00 N ATOM 358 CA GLN A 48 -4.201 -4.947 -7.358 1.00 0.00 C ATOM 359 C GLN A 48 -4.003 -4.795 -5.852 1.00 0.00 C ATOM 360 O GLN A 48 -4.006 -5.779 -5.110 1.00 0.00 O ATOM 361 CB GLN A 48 -2.863 -5.258 -8.036 1.00 0.00 C ATOM 362 CG GLN A 48 -2.416 -6.701 -7.868 1.00 0.00 C ATOM 363 CD GLN A 48 -3.027 -7.626 -8.902 1.00 0.00 C ATOM 364 OE1 GLN A 48 -2.438 -7.877 -9.953 1.00 0.00 O ATOM 365 NE2 GLN A 48 -4.217 -8.136 -8.609 1.00 0.00 N ATOM 0 H GLN A 48 -4.147 -3.215 -8.535 1.00 0.00 H new ATOM 0 HA GLN A 48 -4.890 -5.773 -7.532 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -2.943 -5.033 -9.099 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -2.097 -4.599 -7.628 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -1.329 -6.751 -7.938 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -2.687 -7.048 -6.871 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -4.669 -7.901 -7.725 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -4.679 -8.763 -9.267 1.00 0.00 H new ATOM 374 N MET A 49 -3.848 -3.552 -5.407 1.00 0.00 N ATOM 375 CA MET A 49 -3.662 -3.265 -3.992 1.00 0.00 C ATOM 376 C MET A 49 -4.989 -3.375 -3.251 1.00 0.00 C ATOM 377 O MET A 49 -5.092 -4.070 -2.241 1.00 0.00 O ATOM 378 CB MET A 49 -3.069 -1.866 -3.802 1.00 0.00 C ATOM 379 CG MET A 49 -1.550 -1.850 -3.707 1.00 0.00 C ATOM 380 SD MET A 49 -0.912 -2.912 -2.395 1.00 0.00 S ATOM 381 CE MET A 49 -2.108 -2.618 -1.093 1.00 0.00 C ATOM 0 H MET A 49 -3.848 -2.728 -6.008 1.00 0.00 H new ATOM 0 HA MET A 49 -2.967 -3.997 -3.581 1.00 0.00 H new ATOM 0 HB2 MET A 49 -3.378 -1.234 -4.635 1.00 0.00 H new ATOM 0 HB3 MET A 49 -3.485 -1.425 -2.896 1.00 0.00 H new ATOM 0 HG2 MET A 49 -1.129 -2.168 -4.661 1.00 0.00 H new ATOM 0 HG3 MET A 49 -1.213 -0.828 -3.535 1.00 0.00 H new ATOM 0 HE1 MET A 49 -1.629 -2.750 -0.123 1.00 0.00 H new ATOM 0 HE2 MET A 49 -2.491 -1.601 -1.173 1.00 0.00 H new ATOM 0 HE3 MET A 49 -2.932 -3.324 -1.190 1.00 0.00 H new ATOM 391 N GLN A 50 -6.006 -2.695 -3.773 1.00 0.00 N ATOM 392 CA GLN A 50 -7.334 -2.728 -3.173 1.00 0.00 C ATOM 393 C GLN A 50 -7.818 -4.169 -3.055 1.00 0.00 C ATOM 394 O GLN A 50 -8.545 -4.519 -2.126 1.00 0.00 O ATOM 395 CB GLN A 50 -8.314 -1.898 -4.012 1.00 0.00 C ATOM 396 CG GLN A 50 -9.784 -2.172 -3.717 1.00 0.00 C ATOM 397 CD GLN A 50 -10.087 -2.246 -2.233 1.00 0.00 C ATOM 398 OE1 GLN A 50 -10.891 -3.068 -1.793 1.00 0.00 O ATOM 399 NE2 GLN A 50 -9.445 -1.386 -1.452 1.00 0.00 N ATOM 0 H GLN A 50 -5.935 -2.115 -4.609 1.00 0.00 H new ATOM 0 HA GLN A 50 -7.283 -2.295 -2.174 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -8.113 -0.840 -3.842 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -8.125 -2.093 -5.068 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -10.392 -1.387 -4.168 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -10.075 -3.111 -4.189 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -8.787 -0.721 -1.858 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -9.610 -1.390 -0.445 1.00 0.00 H new ATOM 408 N THR A 51 -7.398 -5.002 -4.002 1.00 0.00 N ATOM 409 CA THR A 51 -7.776 -6.407 -4.005 1.00 0.00 C ATOM 410 C THR A 51 -7.184 -7.122 -2.796 1.00 0.00 C ATOM 411 O THR A 51 -7.912 -7.587 -1.923 1.00 0.00 O ATOM 412 CB THR A 51 -7.309 -7.084 -5.295 1.00 0.00 C ATOM 413 OG1 THR A 51 -7.869 -6.443 -6.428 1.00 0.00 O ATOM 414 CG2 THR A 51 -7.676 -8.550 -5.367 1.00 0.00 C ATOM 0 H THR A 51 -6.795 -4.726 -4.777 1.00 0.00 H new ATOM 0 HA THR A 51 -8.863 -6.469 -3.950 1.00 0.00 H new ATOM 0 HB THR A 51 -6.222 -6.999 -5.291 1.00 0.00 H new ATOM 0 HG1 THR A 51 -7.546 -5.519 -6.474 1.00 0.00 H new ATOM 0 HG21 THR A 51 -7.316 -8.970 -6.306 1.00 0.00 H new ATOM 0 HG22 THR A 51 -7.218 -9.081 -4.533 1.00 0.00 H new ATOM 0 HG23 THR A 51 -8.759 -8.657 -5.314 1.00 0.00 H new ATOM 422 N TRP A 52 -5.856 -7.202 -2.750 1.00 0.00 N ATOM 423 CA TRP A 52 -5.166 -7.860 -1.646 1.00 0.00 C ATOM 424 C TRP A 52 -5.688 -7.371 -0.296 1.00 0.00 C ATOM 425 O TRP A 52 -5.896 -8.162 0.625 1.00 0.00 O ATOM 426 CB TRP A 52 -3.663 -7.601 -1.741 1.00 0.00 C ATOM 427 CG TRP A 52 -2.974 -8.453 -2.762 1.00 0.00 C ATOM 428 CD1 TRP A 52 -3.061 -9.809 -2.896 1.00 0.00 C ATOM 429 CD2 TRP A 52 -2.089 -8.003 -3.792 1.00 0.00 C ATOM 430 NE1 TRP A 52 -2.284 -10.230 -3.948 1.00 0.00 N ATOM 431 CE2 TRP A 52 -1.677 -9.139 -4.515 1.00 0.00 C ATOM 432 CE3 TRP A 52 -1.608 -6.749 -4.174 1.00 0.00 C ATOM 433 CZ2 TRP A 52 -0.804 -9.056 -5.597 1.00 0.00 C ATOM 434 CZ3 TRP A 52 -0.742 -6.667 -5.248 1.00 0.00 C ATOM 435 CH2 TRP A 52 -0.348 -7.814 -5.949 1.00 0.00 C ATOM 0 H TRP A 52 -5.237 -6.819 -3.465 1.00 0.00 H new ATOM 0 HA TRP A 52 -5.358 -8.930 -1.720 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -3.498 -6.551 -1.984 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -3.209 -7.778 -0.766 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -3.654 -10.456 -2.267 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -2.176 -11.196 -4.257 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -1.907 -5.859 -3.640 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -0.498 -9.939 -6.138 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 -0.363 -5.703 -5.552 1.00 0.00 H new ATOM 0 HH2 TRP A 52 0.329 -7.717 -6.784 1.00 0.00 H new ATOM 446 N VAL A 53 -5.892 -6.065 -0.187 1.00 0.00 N ATOM 447 CA VAL A 53 -6.382 -5.462 1.046 1.00 0.00 C ATOM 448 C VAL A 53 -7.777 -5.972 1.403 1.00 0.00 C ATOM 449 O VAL A 53 -7.990 -6.520 2.485 1.00 0.00 O ATOM 450 CB VAL A 53 -6.404 -3.921 0.936 1.00 0.00 C ATOM 451 CG1 VAL A 53 -7.037 -3.290 2.168 1.00 0.00 C ATOM 452 CG2 VAL A 53 -4.996 -3.385 0.726 1.00 0.00 C ATOM 0 H VAL A 53 -5.725 -5.400 -0.942 1.00 0.00 H new ATOM 0 HA VAL A 53 -5.695 -5.752 1.841 1.00 0.00 H new ATOM 0 HB VAL A 53 -7.013 -3.653 0.073 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -7.038 -2.205 2.061 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -8.062 -3.645 2.273 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -6.465 -3.567 3.053 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -5.028 -2.298 0.650 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -4.368 -3.672 1.569 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -4.582 -3.801 -0.193 1.00 0.00 H new ATOM 462 N SER A 54 -8.723 -5.777 0.495 1.00 0.00 N ATOM 463 CA SER A 54 -10.103 -6.205 0.717 1.00 0.00 C ATOM 464 C SER A 54 -10.258 -7.719 0.567 1.00 0.00 C ATOM 465 O SER A 54 -11.180 -8.312 1.126 1.00 0.00 O ATOM 466 CB SER A 54 -11.041 -5.490 -0.255 1.00 0.00 C ATOM 467 OG SER A 54 -10.649 -5.710 -1.600 1.00 0.00 O ATOM 0 H SER A 54 -8.563 -5.325 -0.405 1.00 0.00 H new ATOM 0 HA SER A 54 -10.368 -5.940 1.741 1.00 0.00 H new ATOM 0 HB2 SER A 54 -12.061 -5.845 -0.108 1.00 0.00 H new ATOM 0 HB3 SER A 54 -11.042 -4.421 -0.044 1.00 0.00 H new ATOM 0 HG SER A 54 -10.294 -4.878 -1.977 1.00 0.00 H new ATOM 473 N GLU A 55 -9.361 -8.337 -0.195 1.00 0.00 N ATOM 474 CA GLU A 55 -9.414 -9.780 -0.416 1.00 0.00 C ATOM 475 C GLU A 55 -9.182 -10.545 0.882 1.00 0.00 C ATOM 476 O GLU A 55 -9.910 -11.487 1.198 1.00 0.00 O ATOM 477 CB GLU A 55 -8.375 -10.197 -1.459 1.00 0.00 C ATOM 478 CG GLU A 55 -8.381 -11.686 -1.767 1.00 0.00 C ATOM 479 CD GLU A 55 -8.710 -11.982 -3.216 1.00 0.00 C ATOM 480 OE1 GLU A 55 -7.774 -12.026 -4.042 1.00 0.00 O ATOM 481 OE2 GLU A 55 -9.906 -12.170 -3.527 1.00 0.00 O ATOM 0 H GLU A 55 -8.591 -7.864 -0.669 1.00 0.00 H new ATOM 0 HA GLU A 55 -10.410 -10.025 -0.785 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -8.556 -9.644 -2.381 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -7.384 -9.912 -1.106 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -7.404 -12.106 -1.527 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -9.108 -12.183 -1.125 1.00 0.00 H new ATOM 488 N GLY A 56 -8.164 -10.137 1.632 1.00 0.00 N ATOM 489 CA GLY A 56 -7.857 -10.797 2.886 1.00 0.00 C ATOM 490 C GLY A 56 -6.454 -10.491 3.372 1.00 0.00 C ATOM 491 O GLY A 56 -6.202 -10.450 4.576 1.00 0.00 O ATOM 0 H GLY A 56 -7.546 -9.361 1.393 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -8.577 -10.486 3.643 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -7.969 -11.874 2.763 1.00 0.00 H new ATOM 495 N TYR A 57 -5.539 -10.274 2.432 1.00 0.00 N ATOM 496 CA TYR A 57 -4.154 -9.970 2.771 1.00 0.00 C ATOM 497 C TYR A 57 -4.072 -8.730 3.657 1.00 0.00 C ATOM 498 O TYR A 57 -4.976 -7.895 3.655 1.00 0.00 O ATOM 499 CB TYR A 57 -3.329 -9.753 1.497 1.00 0.00 C ATOM 500 CG TYR A 57 -2.998 -11.028 0.747 1.00 0.00 C ATOM 501 CD1 TYR A 57 -3.682 -12.214 1.000 1.00 0.00 C ATOM 502 CD2 TYR A 57 -1.998 -11.045 -0.216 1.00 0.00 C ATOM 503 CE1 TYR A 57 -3.377 -13.374 0.314 1.00 0.00 C ATOM 504 CE2 TYR A 57 -1.688 -12.201 -0.908 1.00 0.00 C ATOM 505 CZ TYR A 57 -2.381 -13.363 -0.638 1.00 0.00 C ATOM 506 OH TYR A 57 -2.075 -14.515 -1.324 1.00 0.00 O ATOM 0 H TYR A 57 -5.732 -10.303 1.431 1.00 0.00 H new ATOM 0 HA TYR A 57 -3.746 -10.818 3.321 1.00 0.00 H new ATOM 0 HB2 TYR A 57 -3.877 -9.085 0.832 1.00 0.00 H new ATOM 0 HB3 TYR A 57 -2.400 -9.248 1.761 1.00 0.00 H new ATOM 0 HD1 TYR A 57 -4.464 -12.228 1.745 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -1.452 -10.138 -0.429 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -3.917 -14.286 0.523 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -0.908 -12.194 -1.655 1.00 0.00 H new ATOM 0 HH TYR A 57 -1.351 -14.335 -1.959 1.00 0.00 H new ATOM 516 N PHE A 58 -2.984 -8.617 4.410 1.00 0.00 N ATOM 517 CA PHE A 58 -2.786 -7.479 5.300 1.00 0.00 C ATOM 518 C PHE A 58 -3.861 -7.442 6.384 1.00 0.00 C ATOM 519 O PHE A 58 -4.636 -6.487 6.471 1.00 0.00 O ATOM 520 CB PHE A 58 -2.801 -6.168 4.505 1.00 0.00 C ATOM 521 CG PHE A 58 -2.303 -6.306 3.094 1.00 0.00 C ATOM 522 CD1 PHE A 58 -1.165 -7.045 2.817 1.00 0.00 C ATOM 523 CD2 PHE A 58 -2.973 -5.698 2.046 1.00 0.00 C ATOM 524 CE1 PHE A 58 -0.705 -7.175 1.520 1.00 0.00 C ATOM 525 CE2 PHE A 58 -2.518 -5.824 0.748 1.00 0.00 C ATOM 526 CZ PHE A 58 -1.383 -6.563 0.485 1.00 0.00 C ATOM 0 H PHE A 58 -2.226 -9.299 4.422 1.00 0.00 H new ATOM 0 HA PHE A 58 -1.814 -7.592 5.780 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -3.819 -5.779 4.484 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -2.189 -5.432 5.026 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -0.631 -7.525 3.624 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -3.862 -5.118 2.246 1.00 0.00 H new ATOM 0 HE1 PHE A 58 0.183 -7.754 1.317 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -3.050 -5.345 -0.060 1.00 0.00 H new ATOM 0 HZ PHE A 58 -1.025 -6.663 -0.529 1.00 0.00 H new ATOM 536 N PRO A 59 -3.926 -8.484 7.230 1.00 0.00 N ATOM 537 CA PRO A 59 -4.916 -8.561 8.310 1.00 0.00 C ATOM 538 C PRO A 59 -4.891 -7.329 9.206 1.00 0.00 C ATOM 539 O PRO A 59 -5.936 -6.849 9.647 1.00 0.00 O ATOM 540 CB PRO A 59 -4.492 -9.803 9.098 1.00 0.00 C ATOM 541 CG PRO A 59 -3.734 -10.635 8.123 1.00 0.00 C ATOM 542 CD PRO A 59 -3.044 -9.667 7.203 1.00 0.00 C ATOM 0 HA PRO A 59 -5.934 -8.613 7.924 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -3.873 -9.535 9.954 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -5.358 -10.339 9.486 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -3.011 -11.272 8.632 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -4.403 -11.292 7.568 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -2.039 -9.428 7.551 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -2.944 -10.071 6.196 1.00 0.00 H new ATOM 550 N ASP A 60 -3.693 -6.823 9.471 1.00 0.00 N ATOM 551 CA ASP A 60 -3.526 -5.648 10.316 1.00 0.00 C ATOM 552 C ASP A 60 -3.185 -4.409 9.486 1.00 0.00 C ATOM 553 O ASP A 60 -2.912 -3.342 10.035 1.00 0.00 O ATOM 554 CB ASP A 60 -2.432 -5.902 11.355 1.00 0.00 C ATOM 555 CG ASP A 60 -2.223 -4.719 12.282 1.00 0.00 C ATOM 556 OD1 ASP A 60 -3.067 -4.511 13.179 1.00 0.00 O ATOM 557 OD2 ASP A 60 -1.215 -4.003 12.112 1.00 0.00 O ATOM 0 H ASP A 60 -2.820 -7.210 9.111 1.00 0.00 H new ATOM 0 HA ASP A 60 -4.471 -5.461 10.825 1.00 0.00 H new ATOM 0 HB2 ASP A 60 -2.693 -6.780 11.946 1.00 0.00 H new ATOM 0 HB3 ASP A 60 -1.496 -6.129 10.844 1.00 0.00 H new ATOM 562 N GLY A 61 -3.198 -4.554 8.164 1.00 0.00 N ATOM 563 CA GLY A 61 -2.884 -3.437 7.294 1.00 0.00 C ATOM 564 C GLY A 61 -1.408 -3.364 6.963 1.00 0.00 C ATOM 565 O GLY A 61 -0.579 -3.944 7.664 1.00 0.00 O ATOM 0 H GLY A 61 -3.420 -5.425 7.681 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -3.457 -3.526 6.371 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -3.193 -2.508 7.773 1.00 0.00 H new ATOM 569 N VAL A 62 -1.076 -2.651 5.893 1.00 0.00 N ATOM 570 CA VAL A 62 0.311 -2.508 5.474 1.00 0.00 C ATOM 571 C VAL A 62 0.640 -1.057 5.138 1.00 0.00 C ATOM 572 O VAL A 62 -0.255 -0.231 4.966 1.00 0.00 O ATOM 573 CB VAL A 62 0.621 -3.393 4.253 1.00 0.00 C ATOM 574 CG1 VAL A 62 0.720 -4.852 4.665 1.00 0.00 C ATOM 575 CG2 VAL A 62 -0.436 -3.211 3.175 1.00 0.00 C ATOM 0 H VAL A 62 -1.749 -2.164 5.301 1.00 0.00 H new ATOM 0 HA VAL A 62 0.930 -2.829 6.312 1.00 0.00 H new ATOM 0 HB VAL A 62 1.583 -3.086 3.842 1.00 0.00 H new ATOM 0 HG11 VAL A 62 0.940 -5.463 3.790 1.00 0.00 H new ATOM 0 HG12 VAL A 62 1.517 -4.970 5.399 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -0.226 -5.171 5.103 1.00 0.00 H new ATOM 0 HG21 VAL A 62 -0.198 -3.845 2.321 1.00 0.00 H new ATOM 0 HG22 VAL A 62 -1.412 -3.489 3.572 1.00 0.00 H new ATOM 0 HG23 VAL A 62 -0.456 -2.168 2.858 1.00 0.00 H new ATOM 585 N TYR A 63 1.931 -0.755 5.051 1.00 0.00 N ATOM 586 CA TYR A 63 2.382 0.593 4.737 1.00 0.00 C ATOM 587 C TYR A 63 2.248 0.876 3.246 1.00 0.00 C ATOM 588 O TYR A 63 3.214 0.766 2.491 1.00 0.00 O ATOM 589 CB TYR A 63 3.834 0.774 5.183 1.00 0.00 C ATOM 590 CG TYR A 63 4.009 1.818 6.262 1.00 0.00 C ATOM 591 CD1 TYR A 63 3.135 1.884 7.339 1.00 0.00 C ATOM 592 CD2 TYR A 63 5.050 2.736 6.204 1.00 0.00 C ATOM 593 CE1 TYR A 63 3.292 2.838 8.327 1.00 0.00 C ATOM 594 CE2 TYR A 63 5.214 3.692 7.187 1.00 0.00 C ATOM 595 CZ TYR A 63 4.333 3.738 8.246 1.00 0.00 C ATOM 596 OH TYR A 63 4.493 4.689 9.229 1.00 0.00 O ATOM 0 H TYR A 63 2.684 -1.428 5.194 1.00 0.00 H new ATOM 0 HA TYR A 63 1.753 1.302 5.275 1.00 0.00 H new ATOM 0 HB2 TYR A 63 4.215 -0.180 5.547 1.00 0.00 H new ATOM 0 HB3 TYR A 63 4.439 1.051 4.320 1.00 0.00 H new ATOM 0 HD1 TYR A 63 2.320 1.179 7.406 1.00 0.00 H new ATOM 0 HD2 TYR A 63 5.743 2.701 5.376 1.00 0.00 H new ATOM 0 HE1 TYR A 63 2.603 2.878 9.158 1.00 0.00 H new ATOM 0 HE2 TYR A 63 6.028 4.399 7.126 1.00 0.00 H new ATOM 0 HH TYR A 63 5.417 4.670 9.555 1.00 0.00 H new ATOM 606 N CYS A 64 1.041 1.239 2.826 1.00 0.00 N ATOM 607 CA CYS A 64 0.772 1.532 1.423 1.00 0.00 C ATOM 608 C CYS A 64 1.369 2.876 1.015 1.00 0.00 C ATOM 609 O CYS A 64 1.428 3.810 1.813 1.00 0.00 O ATOM 610 CB CYS A 64 -0.733 1.530 1.163 1.00 0.00 C ATOM 611 SG CYS A 64 -1.392 -0.077 0.666 1.00 0.00 S ATOM 0 H CYS A 64 0.232 1.338 3.439 1.00 0.00 H new ATOM 0 HA CYS A 64 1.242 0.754 0.821 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -1.248 1.858 2.066 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -0.958 2.260 0.385 1.00 0.00 H new ATOM 0 HG CYS A 64 -0.477 -0.742 0.024 1.00 0.00 H new ATOM 617 N ARG A 65 1.808 2.962 -0.238 1.00 0.00 N ATOM 618 CA ARG A 65 2.401 4.186 -0.761 1.00 0.00 C ATOM 619 C ARG A 65 2.414 4.160 -2.289 1.00 0.00 C ATOM 620 O ARG A 65 2.331 3.098 -2.901 1.00 0.00 O ATOM 621 CB ARG A 65 3.823 4.355 -0.211 1.00 0.00 C ATOM 622 CG ARG A 65 4.755 5.135 -1.124 1.00 0.00 C ATOM 623 CD ARG A 65 6.087 5.423 -0.451 1.00 0.00 C ATOM 624 NE ARG A 65 6.180 6.805 0.010 1.00 0.00 N ATOM 625 CZ ARG A 65 7.275 7.333 0.554 1.00 0.00 C ATOM 626 NH1 ARG A 65 8.369 6.599 0.705 1.00 0.00 N ATOM 627 NH2 ARG A 65 7.274 8.600 0.947 1.00 0.00 N ATOM 0 H ARG A 65 1.763 2.196 -0.910 1.00 0.00 H new ATOM 0 HA ARG A 65 1.799 5.036 -0.440 1.00 0.00 H new ATOM 0 HB2 ARG A 65 3.770 4.861 0.753 1.00 0.00 H new ATOM 0 HB3 ARG A 65 4.251 3.369 -0.031 1.00 0.00 H new ATOM 0 HG2 ARG A 65 4.925 4.570 -2.040 1.00 0.00 H new ATOM 0 HG3 ARG A 65 4.282 6.074 -1.412 1.00 0.00 H new ATOM 0 HD2 ARG A 65 6.219 4.749 0.395 1.00 0.00 H new ATOM 0 HD3 ARG A 65 6.898 5.219 -1.150 1.00 0.00 H new ATOM 0 HE ARG A 65 5.358 7.401 -0.090 1.00 0.00 H new ATOM 0 HH11 ARG A 65 8.375 5.624 0.404 1.00 0.00 H new ATOM 0 HH12 ARG A 65 9.205 7.009 1.122 1.00 0.00 H new ATOM 0 HH21 ARG A 65 6.435 9.169 0.832 1.00 0.00 H new ATOM 0 HH22 ARG A 65 8.112 9.005 1.364 1.00 0.00 H new ATOM 641 N LYS A 66 2.519 5.335 -2.900 1.00 0.00 N ATOM 642 CA LYS A 66 2.544 5.445 -4.349 1.00 0.00 C ATOM 643 C LYS A 66 3.978 5.467 -4.868 1.00 0.00 C ATOM 644 O LYS A 66 4.843 6.137 -4.302 1.00 0.00 O ATOM 645 CB LYS A 66 1.810 6.712 -4.779 1.00 0.00 C ATOM 646 CG LYS A 66 0.303 6.540 -4.877 1.00 0.00 C ATOM 647 CD LYS A 66 -0.352 7.719 -5.581 1.00 0.00 C ATOM 648 CE LYS A 66 -1.380 8.400 -4.690 1.00 0.00 C ATOM 649 NZ LYS A 66 -1.637 9.805 -5.113 1.00 0.00 N ATOM 0 H LYS A 66 2.588 6.227 -2.409 1.00 0.00 H new ATOM 0 HA LYS A 66 2.044 4.575 -4.773 1.00 0.00 H new ATOM 0 HB2 LYS A 66 2.031 7.508 -4.068 1.00 0.00 H new ATOM 0 HB3 LYS A 66 2.194 7.033 -5.747 1.00 0.00 H new ATOM 0 HG2 LYS A 66 0.076 5.621 -5.417 1.00 0.00 H new ATOM 0 HG3 LYS A 66 -0.117 6.434 -3.877 1.00 0.00 H new ATOM 0 HD2 LYS A 66 0.412 8.440 -5.873 1.00 0.00 H new ATOM 0 HD3 LYS A 66 -0.833 7.376 -6.497 1.00 0.00 H new ATOM 0 HE2 LYS A 66 -2.313 7.837 -4.716 1.00 0.00 H new ATOM 0 HE3 LYS A 66 -1.030 8.390 -3.658 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 -2.343 10.234 -4.481 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 -0.752 10.350 -5.064 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 -1.996 9.814 -6.089 1.00 0.00 H new ATOM 663 N LEU A 67 4.223 4.733 -5.948 1.00 0.00 N ATOM 664 CA LEU A 67 5.554 4.671 -6.543 1.00 0.00 C ATOM 665 C LEU A 67 5.895 5.981 -7.245 1.00 0.00 C ATOM 666 O LEU A 67 6.819 6.689 -6.844 1.00 0.00 O ATOM 667 CB LEU A 67 5.642 3.510 -7.535 1.00 0.00 C ATOM 668 CG LEU A 67 4.924 2.230 -7.106 1.00 0.00 C ATOM 669 CD1 LEU A 67 5.146 1.127 -8.125 1.00 0.00 C ATOM 670 CD2 LEU A 67 5.400 1.782 -5.735 1.00 0.00 C ATOM 0 H LEU A 67 3.519 4.173 -6.429 1.00 0.00 H new ATOM 0 HA LEU A 67 6.275 4.508 -5.742 1.00 0.00 H new ATOM 0 HB2 LEU A 67 5.229 3.837 -8.489 1.00 0.00 H new ATOM 0 HB3 LEU A 67 6.693 3.278 -7.706 1.00 0.00 H new ATOM 0 HG LEU A 67 3.856 2.442 -7.049 1.00 0.00 H new ATOM 0 HD11 LEU A 67 4.628 0.224 -7.803 1.00 0.00 H new ATOM 0 HD12 LEU A 67 4.757 1.443 -9.093 1.00 0.00 H new ATOM 0 HD13 LEU A 67 6.213 0.921 -8.212 1.00 0.00 H new ATOM 0 HD21 LEU A 67 4.877 0.870 -5.448 1.00 0.00 H new ATOM 0 HD22 LEU A 67 6.473 1.590 -5.767 1.00 0.00 H new ATOM 0 HD23 LEU A 67 5.193 2.564 -5.004 1.00 0.00 H new ATOM 682 N ASP A 68 5.143 6.298 -8.293 1.00 0.00 N ATOM 683 CA ASP A 68 5.365 7.525 -9.051 1.00 0.00 C ATOM 684 C ASP A 68 4.226 8.519 -8.820 1.00 0.00 C ATOM 685 O ASP A 68 3.055 8.172 -8.981 1.00 0.00 O ATOM 686 CB ASP A 68 5.486 7.210 -10.544 1.00 0.00 C ATOM 687 CG ASP A 68 6.053 8.372 -11.335 1.00 0.00 C ATOM 688 OD1 ASP A 68 5.305 9.340 -11.587 1.00 0.00 O ATOM 689 OD2 ASP A 68 7.246 8.314 -11.703 1.00 0.00 O ATOM 0 H ASP A 68 4.374 5.723 -8.637 1.00 0.00 H new ATOM 0 HA ASP A 68 6.295 7.976 -8.704 1.00 0.00 H new ATOM 0 HB2 ASP A 68 6.125 6.337 -10.678 1.00 0.00 H new ATOM 0 HB3 ASP A 68 4.504 6.950 -10.939 1.00 0.00 H new ATOM 694 N PRO A 69 4.543 9.772 -8.438 1.00 0.00 N ATOM 695 CA PRO A 69 5.921 10.240 -8.232 1.00 0.00 C ATOM 696 C PRO A 69 6.547 9.654 -6.968 1.00 0.00 C ATOM 697 O PRO A 69 5.870 9.003 -6.173 1.00 0.00 O ATOM 698 CB PRO A 69 5.778 11.766 -8.097 1.00 0.00 C ATOM 699 CG PRO A 69 4.366 12.078 -8.474 1.00 0.00 C ATOM 700 CD PRO A 69 3.573 10.839 -8.179 1.00 0.00 C ATOM 0 HA PRO A 69 6.575 9.935 -9.049 1.00 0.00 H new ATOM 0 HB2 PRO A 69 5.991 12.090 -7.078 1.00 0.00 H new ATOM 0 HB3 PRO A 69 6.481 12.284 -8.750 1.00 0.00 H new ATOM 0 HG2 PRO A 69 3.989 12.927 -7.904 1.00 0.00 H new ATOM 0 HG3 PRO A 69 4.294 12.345 -9.528 1.00 0.00 H new ATOM 0 HD2 PRO A 69 3.216 10.821 -7.149 1.00 0.00 H new ATOM 0 HD3 PRO A 69 2.697 10.756 -8.822 1.00 0.00 H new ATOM 708 N PRO A 70 7.857 9.881 -6.765 1.00 0.00 N ATOM 709 CA PRO A 70 8.574 9.372 -5.591 1.00 0.00 C ATOM 710 C PRO A 70 8.118 10.043 -4.299 1.00 0.00 C ATOM 711 O PRO A 70 7.502 11.108 -4.325 1.00 0.00 O ATOM 712 CB PRO A 70 10.036 9.719 -5.886 1.00 0.00 C ATOM 713 CG PRO A 70 9.972 10.867 -6.832 1.00 0.00 C ATOM 714 CD PRO A 70 8.739 10.649 -7.663 1.00 0.00 C ATOM 0 HA PRO A 70 8.399 8.307 -5.437 1.00 0.00 H new ATOM 0 HB2 PRO A 70 10.570 9.987 -4.975 1.00 0.00 H new ATOM 0 HB3 PRO A 70 10.562 8.872 -6.327 1.00 0.00 H new ATOM 0 HG2 PRO A 70 9.918 11.814 -6.294 1.00 0.00 H new ATOM 0 HG3 PRO A 70 10.863 10.907 -7.459 1.00 0.00 H new ATOM 0 HD2 PRO A 70 8.284 11.593 -7.963 1.00 0.00 H new ATOM 0 HD3 PRO A 70 8.962 10.098 -8.577 1.00 0.00 H new ATOM 722 N GLY A 71 8.426 9.412 -3.170 1.00 0.00 N ATOM 723 CA GLY A 71 8.040 9.961 -1.883 1.00 0.00 C ATOM 724 C GLY A 71 6.541 10.161 -1.764 1.00 0.00 C ATOM 725 O GLY A 71 6.082 11.193 -1.277 1.00 0.00 O ATOM 0 H GLY A 71 8.936 8.530 -3.124 1.00 0.00 H new ATOM 0 HA2 GLY A 71 8.379 9.294 -1.090 1.00 0.00 H new ATOM 0 HA3 GLY A 71 8.544 10.916 -1.733 1.00 0.00 H new ATOM 729 N GLY A 72 5.778 9.169 -2.211 1.00 0.00 N ATOM 730 CA GLY A 72 4.332 9.258 -2.147 1.00 0.00 C ATOM 731 C GLY A 72 3.816 9.345 -0.726 1.00 0.00 C ATOM 732 O GLY A 72 4.486 8.913 0.212 1.00 0.00 O ATOM 0 H GLY A 72 6.136 8.304 -2.617 1.00 0.00 H new ATOM 0 HA2 GLY A 72 4.001 10.134 -2.704 1.00 0.00 H new ATOM 0 HA3 GLY A 72 3.896 8.386 -2.635 1.00 0.00 H new ATOM 736 N GLN A 73 2.620 9.901 -0.567 1.00 0.00 N ATOM 737 CA GLN A 73 2.012 10.039 0.750 1.00 0.00 C ATOM 738 C GLN A 73 1.662 8.673 1.327 1.00 0.00 C ATOM 739 O GLN A 73 0.500 8.270 1.341 1.00 0.00 O ATOM 740 CB GLN A 73 0.756 10.907 0.668 1.00 0.00 C ATOM 741 CG GLN A 73 0.928 12.150 -0.190 1.00 0.00 C ATOM 742 CD GLN A 73 -0.217 13.131 -0.031 1.00 0.00 C ATOM 743 OE1 GLN A 73 -0.731 13.329 1.069 1.00 0.00 O ATOM 744 NE2 GLN A 73 -0.622 13.751 -1.133 1.00 0.00 N ATOM 0 H GLN A 73 2.053 10.263 -1.334 1.00 0.00 H new ATOM 0 HA GLN A 73 2.734 10.521 1.409 1.00 0.00 H new ATOM 0 HB2 GLN A 73 -0.062 10.309 0.267 1.00 0.00 H new ATOM 0 HB3 GLN A 73 0.467 11.208 1.675 1.00 0.00 H new ATOM 0 HG2 GLN A 73 1.863 12.643 0.075 1.00 0.00 H new ATOM 0 HG3 GLN A 73 1.007 11.856 -1.237 1.00 0.00 H new ATOM 0 HE21 GLN A 73 -0.167 13.556 -2.025 1.00 0.00 H new ATOM 0 HE22 GLN A 73 -1.389 14.422 -1.088 1.00 0.00 H new ATOM 753 N PHE A 74 2.681 7.962 1.800 1.00 0.00 N ATOM 754 CA PHE A 74 2.488 6.637 2.378 1.00 0.00 C ATOM 755 C PHE A 74 1.452 6.673 3.498 1.00 0.00 C ATOM 756 O PHE A 74 1.272 7.697 4.158 1.00 0.00 O ATOM 757 CB PHE A 74 3.817 6.089 2.907 1.00 0.00 C ATOM 758 CG PHE A 74 4.312 6.788 4.142 1.00 0.00 C ATOM 759 CD1 PHE A 74 3.865 6.403 5.397 1.00 0.00 C ATOM 760 CD2 PHE A 74 5.220 7.829 4.049 1.00 0.00 C ATOM 761 CE1 PHE A 74 4.317 7.044 6.534 1.00 0.00 C ATOM 762 CE2 PHE A 74 5.675 8.474 5.184 1.00 0.00 C ATOM 763 CZ PHE A 74 5.223 8.080 6.428 1.00 0.00 C ATOM 0 H PHE A 74 3.650 8.282 1.794 1.00 0.00 H new ATOM 0 HA PHE A 74 2.119 5.977 1.593 1.00 0.00 H new ATOM 0 HB2 PHE A 74 3.701 5.027 3.124 1.00 0.00 H new ATOM 0 HB3 PHE A 74 4.572 6.174 2.125 1.00 0.00 H new ATOM 0 HD1 PHE A 74 3.156 5.593 5.486 1.00 0.00 H new ATOM 0 HD2 PHE A 74 5.577 8.141 3.079 1.00 0.00 H new ATOM 0 HE1 PHE A 74 3.962 6.735 7.506 1.00 0.00 H new ATOM 0 HE2 PHE A 74 6.383 9.285 5.098 1.00 0.00 H new ATOM 0 HZ PHE A 74 5.578 8.582 7.316 1.00 0.00 H new ATOM 773 N TYR A 75 0.773 5.550 3.704 1.00 0.00 N ATOM 774 CA TYR A 75 -0.245 5.450 4.740 1.00 0.00 C ATOM 775 C TYR A 75 -0.740 4.016 4.869 1.00 0.00 C ATOM 776 O TYR A 75 -0.708 3.248 3.906 1.00 0.00 O ATOM 777 CB TYR A 75 -1.419 6.379 4.423 1.00 0.00 C ATOM 778 CG TYR A 75 -1.308 7.741 5.071 1.00 0.00 C ATOM 779 CD1 TYR A 75 -1.285 7.873 6.454 1.00 0.00 C ATOM 780 CD2 TYR A 75 -1.229 8.894 4.300 1.00 0.00 C ATOM 781 CE1 TYR A 75 -1.185 9.115 7.051 1.00 0.00 C ATOM 782 CE2 TYR A 75 -1.129 10.140 4.890 1.00 0.00 C ATOM 783 CZ TYR A 75 -1.107 10.245 6.264 1.00 0.00 C ATOM 784 OH TYR A 75 -1.007 11.484 6.855 1.00 0.00 O ATOM 0 H TYR A 75 0.911 4.695 3.165 1.00 0.00 H new ATOM 0 HA TYR A 75 0.201 5.752 5.687 1.00 0.00 H new ATOM 0 HB2 TYR A 75 -1.490 6.505 3.343 1.00 0.00 H new ATOM 0 HB3 TYR A 75 -2.345 5.905 4.750 1.00 0.00 H new ATOM 0 HD1 TYR A 75 -1.346 6.990 7.073 1.00 0.00 H new ATOM 0 HD2 TYR A 75 -1.246 8.816 3.223 1.00 0.00 H new ATOM 0 HE1 TYR A 75 -1.168 9.201 8.127 1.00 0.00 H new ATOM 0 HE2 TYR A 75 -1.068 11.027 4.277 1.00 0.00 H new ATOM 0 HH TYR A 75 -0.960 12.175 6.161 1.00 0.00 H new ATOM 794 N ASN A 76 -1.201 3.660 6.060 1.00 0.00 N ATOM 795 CA ASN A 76 -1.708 2.317 6.313 1.00 0.00 C ATOM 796 C ASN A 76 -2.814 1.963 5.324 1.00 0.00 C ATOM 797 O ASN A 76 -3.740 2.745 5.109 1.00 0.00 O ATOM 798 CB ASN A 76 -2.233 2.207 7.746 1.00 0.00 C ATOM 799 CG ASN A 76 -2.469 0.769 8.166 1.00 0.00 C ATOM 800 OD1 ASN A 76 -3.569 0.239 8.017 1.00 0.00 O ATOM 801 ND2 ASN A 76 -1.432 0.130 8.696 1.00 0.00 N ATOM 0 H ASN A 76 -1.235 4.283 6.867 1.00 0.00 H new ATOM 0 HA ASN A 76 -0.886 1.613 6.182 1.00 0.00 H new ATOM 0 HB2 ASN A 76 -1.520 2.669 8.428 1.00 0.00 H new ATOM 0 HB3 ASN A 76 -3.165 2.766 7.833 1.00 0.00 H new ATOM 0 HD21 ASN A 76 -1.530 -0.839 8.998 1.00 0.00 H new ATOM 0 HD22 ASN A 76 -0.537 0.609 8.801 1.00 0.00 H new ATOM 808 N SER A 77 -2.710 0.782 4.723 1.00 0.00 N ATOM 809 CA SER A 77 -3.701 0.327 3.753 1.00 0.00 C ATOM 810 C SER A 77 -5.113 0.411 4.326 1.00 0.00 C ATOM 811 O SER A 77 -6.086 0.548 3.584 1.00 0.00 O ATOM 812 CB SER A 77 -3.398 -1.107 3.320 1.00 0.00 C ATOM 813 OG SER A 77 -3.709 -1.302 1.951 1.00 0.00 O ATOM 0 H SER A 77 -1.950 0.123 4.890 1.00 0.00 H new ATOM 0 HA SER A 77 -3.646 0.983 2.884 1.00 0.00 H new ATOM 0 HB2 SER A 77 -2.344 -1.327 3.492 1.00 0.00 H new ATOM 0 HB3 SER A 77 -3.973 -1.804 3.930 1.00 0.00 H new ATOM 0 HG SER A 77 -3.124 -0.742 1.400 1.00 0.00 H new ATOM 819 N LYS A 78 -5.217 0.328 5.648 1.00 0.00 N ATOM 820 CA LYS A 78 -6.512 0.398 6.317 1.00 0.00 C ATOM 821 C LYS A 78 -6.941 1.846 6.550 1.00 0.00 C ATOM 822 O LYS A 78 -7.983 2.100 7.156 1.00 0.00 O ATOM 823 CB LYS A 78 -6.456 -0.352 7.651 1.00 0.00 C ATOM 824 CG LYS A 78 -7.652 -1.259 7.888 1.00 0.00 C ATOM 825 CD LYS A 78 -7.243 -2.548 8.583 1.00 0.00 C ATOM 826 CE LYS A 78 -6.996 -2.327 10.067 1.00 0.00 C ATOM 827 NZ LYS A 78 -8.258 -2.038 10.802 1.00 0.00 N ATOM 0 H LYS A 78 -4.422 0.212 6.277 1.00 0.00 H new ATOM 0 HA LYS A 78 -7.251 -0.073 5.668 1.00 0.00 H new ATOM 0 HB2 LYS A 78 -5.545 -0.949 7.685 1.00 0.00 H new ATOM 0 HB3 LYS A 78 -6.393 0.372 8.463 1.00 0.00 H new ATOM 0 HG2 LYS A 78 -8.392 -0.736 8.494 1.00 0.00 H new ATOM 0 HG3 LYS A 78 -8.127 -1.493 6.935 1.00 0.00 H new ATOM 0 HD2 LYS A 78 -8.023 -3.297 8.451 1.00 0.00 H new ATOM 0 HD3 LYS A 78 -6.340 -2.943 8.118 1.00 0.00 H new ATOM 0 HE2 LYS A 78 -6.523 -3.212 10.492 1.00 0.00 H new ATOM 0 HE3 LYS A 78 -6.300 -1.498 10.200 1.00 0.00 H new ATOM 0 HZ1 LYS A 78 -8.106 -2.177 11.821 1.00 0.00 H new ATOM 0 HZ2 LYS A 78 -8.545 -1.054 10.626 1.00 0.00 H new ATOM 0 HZ3 LYS A 78 -9.006 -2.681 10.473 1.00 0.00 H new ATOM 841 N ARG A 79 -6.138 2.793 6.070 1.00 0.00 N ATOM 842 CA ARG A 79 -6.447 4.210 6.234 1.00 0.00 C ATOM 843 C ARG A 79 -6.423 4.944 4.894 1.00 0.00 C ATOM 844 O ARG A 79 -6.573 6.165 4.846 1.00 0.00 O ATOM 845 CB ARG A 79 -5.453 4.856 7.201 1.00 0.00 C ATOM 846 CG ARG A 79 -6.091 5.853 8.154 1.00 0.00 C ATOM 847 CD ARG A 79 -5.041 6.645 8.916 1.00 0.00 C ATOM 848 NE ARG A 79 -5.416 6.852 10.313 1.00 0.00 N ATOM 849 CZ ARG A 79 -6.355 7.708 10.709 1.00 0.00 C ATOM 850 NH1 ARG A 79 -7.015 8.439 9.820 1.00 0.00 N ATOM 851 NH2 ARG A 79 -6.634 7.835 12.001 1.00 0.00 N ATOM 0 H ARG A 79 -5.271 2.605 5.566 1.00 0.00 H new ATOM 0 HA ARG A 79 -7.454 4.288 6.644 1.00 0.00 H new ATOM 0 HB2 ARG A 79 -4.963 4.074 7.781 1.00 0.00 H new ATOM 0 HB3 ARG A 79 -4.676 5.361 6.627 1.00 0.00 H new ATOM 0 HG2 ARG A 79 -6.729 6.537 7.594 1.00 0.00 H new ATOM 0 HG3 ARG A 79 -6.733 5.325 8.859 1.00 0.00 H new ATOM 0 HD2 ARG A 79 -4.087 6.119 8.871 1.00 0.00 H new ATOM 0 HD3 ARG A 79 -4.895 7.611 8.433 1.00 0.00 H new ATOM 0 HE ARG A 79 -4.930 6.309 11.026 1.00 0.00 H new ATOM 0 HH11 ARG A 79 -6.804 8.347 8.826 1.00 0.00 H new ATOM 0 HH12 ARG A 79 -7.734 9.093 10.130 1.00 0.00 H new ATOM 0 HH21 ARG A 79 -6.129 7.277 12.689 1.00 0.00 H new ATOM 0 HH22 ARG A 79 -7.353 8.491 12.305 1.00 0.00 H new ATOM 865 N ILE A 80 -6.237 4.200 3.807 1.00 0.00 N ATOM 866 CA ILE A 80 -6.199 4.792 2.475 1.00 0.00 C ATOM 867 C ILE A 80 -7.491 4.507 1.716 1.00 0.00 C ATOM 868 O ILE A 80 -8.167 3.510 1.971 1.00 0.00 O ATOM 869 CB ILE A 80 -5.003 4.263 1.660 1.00 0.00 C ATOM 870 CG1 ILE A 80 -3.692 4.625 2.358 1.00 0.00 C ATOM 871 CG2 ILE A 80 -5.028 4.824 0.243 1.00 0.00 C ATOM 872 CD1 ILE A 80 -2.463 4.231 1.570 1.00 0.00 C ATOM 0 H ILE A 80 -6.111 3.188 3.823 1.00 0.00 H new ATOM 0 HA ILE A 80 -6.088 5.868 2.605 1.00 0.00 H new ATOM 0 HB ILE A 80 -5.077 3.177 1.596 1.00 0.00 H new ATOM 0 HG12 ILE A 80 -3.670 5.700 2.538 1.00 0.00 H new ATOM 0 HG13 ILE A 80 -3.661 4.138 3.333 1.00 0.00 H new ATOM 0 HG21 ILE A 80 -4.175 4.438 -0.316 1.00 0.00 H new ATOM 0 HG22 ILE A 80 -5.952 4.523 -0.251 1.00 0.00 H new ATOM 0 HG23 ILE A 80 -4.975 5.912 0.281 1.00 0.00 H new ATOM 0 HD11 ILE A 80 -1.569 4.517 2.123 1.00 0.00 H new ATOM 0 HD12 ILE A 80 -2.462 3.152 1.412 1.00 0.00 H new ATOM 0 HD13 ILE A 80 -2.471 4.739 0.606 1.00 0.00 H new ATOM 884 N ASP A 81 -7.827 5.389 0.781 1.00 0.00 N ATOM 885 CA ASP A 81 -9.035 5.232 -0.018 1.00 0.00 C ATOM 886 C ASP A 81 -8.691 4.821 -1.446 1.00 0.00 C ATOM 887 O ASP A 81 -8.070 5.581 -2.188 1.00 0.00 O ATOM 888 CB ASP A 81 -9.838 6.535 -0.029 1.00 0.00 C ATOM 889 CG ASP A 81 -11.280 6.323 -0.446 1.00 0.00 C ATOM 890 OD1 ASP A 81 -11.511 5.592 -1.431 1.00 0.00 O ATOM 891 OD2 ASP A 81 -12.177 6.887 0.214 1.00 0.00 O ATOM 0 H ASP A 81 -7.279 6.220 0.558 1.00 0.00 H new ATOM 0 HA ASP A 81 -9.640 4.445 0.433 1.00 0.00 H new ATOM 0 HB2 ASP A 81 -9.812 6.983 0.965 1.00 0.00 H new ATOM 0 HB3 ASP A 81 -9.366 7.243 -0.710 1.00 0.00 H new ATOM 896 N PHE A 82 -9.100 3.615 -1.824 1.00 0.00 N ATOM 897 CA PHE A 82 -8.835 3.105 -3.165 1.00 0.00 C ATOM 898 C PHE A 82 -10.034 3.324 -4.087 1.00 0.00 C ATOM 899 O PHE A 82 -10.071 2.799 -5.201 1.00 0.00 O ATOM 900 CB PHE A 82 -8.489 1.616 -3.108 1.00 0.00 C ATOM 901 CG PHE A 82 -7.434 1.277 -2.093 1.00 0.00 C ATOM 902 CD1 PHE A 82 -7.745 1.211 -0.745 1.00 0.00 C ATOM 903 CD2 PHE A 82 -6.131 1.019 -2.490 1.00 0.00 C ATOM 904 CE1 PHE A 82 -6.777 0.893 0.190 1.00 0.00 C ATOM 905 CE2 PHE A 82 -5.159 0.703 -1.561 1.00 0.00 C ATOM 906 CZ PHE A 82 -5.482 0.640 -0.219 1.00 0.00 C ATOM 0 H PHE A 82 -9.616 2.973 -1.222 1.00 0.00 H new ATOM 0 HA PHE A 82 -7.986 3.656 -3.570 1.00 0.00 H new ATOM 0 HB2 PHE A 82 -9.393 1.051 -2.881 1.00 0.00 H new ATOM 0 HB3 PHE A 82 -8.150 1.293 -4.092 1.00 0.00 H new ATOM 0 HD1 PHE A 82 -8.756 1.410 -0.420 1.00 0.00 H new ATOM 0 HD2 PHE A 82 -5.873 1.066 -3.538 1.00 0.00 H new ATOM 0 HE1 PHE A 82 -7.033 0.843 1.238 1.00 0.00 H new ATOM 0 HE2 PHE A 82 -4.147 0.505 -1.883 1.00 0.00 H new ATOM 0 HZ PHE A 82 -4.723 0.393 0.509 1.00 0.00 H new ATOM 916 N ASP A 83 -11.011 4.098 -3.622 1.00 0.00 N ATOM 917 CA ASP A 83 -12.204 4.379 -4.414 1.00 0.00 C ATOM 918 C ASP A 83 -12.208 5.826 -4.894 1.00 0.00 C ATOM 919 O ASP A 83 -13.266 6.440 -5.039 1.00 0.00 O ATOM 920 CB ASP A 83 -13.464 4.097 -3.592 1.00 0.00 C ATOM 921 CG ASP A 83 -13.960 2.675 -3.767 1.00 0.00 C ATOM 922 OD1 ASP A 83 -13.140 1.741 -3.648 1.00 0.00 O ATOM 923 OD2 ASP A 83 -15.170 2.496 -4.022 1.00 0.00 O ATOM 0 H ASP A 83 -11.000 4.541 -2.703 1.00 0.00 H new ATOM 0 HA ASP A 83 -12.195 3.726 -5.287 1.00 0.00 H new ATOM 0 HB2 ASP A 83 -13.256 4.279 -2.538 1.00 0.00 H new ATOM 0 HB3 ASP A 83 -14.250 4.792 -3.886 1.00 0.00 H new ATOM 928 N LEU A 84 -11.019 6.364 -5.142 1.00 0.00 N ATOM 929 CA LEU A 84 -10.882 7.735 -5.609 1.00 0.00 C ATOM 930 C LEU A 84 -9.678 7.873 -6.535 1.00 0.00 C ATOM 931 O LEU A 84 -9.042 8.926 -6.591 1.00 0.00 O ATOM 932 CB LEU A 84 -10.741 8.693 -4.424 1.00 0.00 C ATOM 933 CG LEU A 84 -11.588 8.343 -3.199 1.00 0.00 C ATOM 934 CD1 LEU A 84 -11.088 9.091 -1.974 1.00 0.00 C ATOM 935 CD2 LEU A 84 -13.053 8.659 -3.456 1.00 0.00 C ATOM 0 H LEU A 84 -10.135 5.868 -5.026 1.00 0.00 H new ATOM 0 HA LEU A 84 -11.782 7.993 -6.167 1.00 0.00 H new ATOM 0 HB2 LEU A 84 -9.693 8.724 -4.125 1.00 0.00 H new ATOM 0 HB3 LEU A 84 -11.007 9.697 -4.755 1.00 0.00 H new ATOM 0 HG LEU A 84 -11.495 7.273 -3.010 1.00 0.00 H new ATOM 0 HD11 LEU A 84 -11.702 8.830 -1.112 1.00 0.00 H new ATOM 0 HD12 LEU A 84 -10.052 8.816 -1.778 1.00 0.00 H new ATOM 0 HD13 LEU A 84 -11.151 10.164 -2.152 1.00 0.00 H new ATOM 0 HD21 LEU A 84 -13.640 8.404 -2.574 1.00 0.00 H new ATOM 0 HD22 LEU A 84 -13.164 9.722 -3.671 1.00 0.00 H new ATOM 0 HD23 LEU A 84 -13.406 8.078 -4.308 1.00 0.00 H new ATOM 947 N TYR A 85 -9.371 6.802 -7.261 1.00 0.00 N ATOM 948 CA TYR A 85 -8.245 6.800 -8.183 1.00 0.00 C ATOM 949 C TYR A 85 -8.638 6.180 -9.521 1.00 0.00 C ATOM 950 O TYR A 85 -8.349 6.732 -10.582 1.00 0.00 O ATOM 951 CB TYR A 85 -7.068 6.033 -7.578 1.00 0.00 C ATOM 952 CG TYR A 85 -6.548 6.633 -6.291 1.00 0.00 C ATOM 953 CD1 TYR A 85 -6.208 7.977 -6.216 1.00 0.00 C ATOM 954 CD2 TYR A 85 -6.399 5.854 -5.151 1.00 0.00 C ATOM 955 CE1 TYR A 85 -5.733 8.529 -5.042 1.00 0.00 C ATOM 956 CE2 TYR A 85 -5.924 6.397 -3.972 1.00 0.00 C ATOM 957 CZ TYR A 85 -5.593 7.735 -3.923 1.00 0.00 C ATOM 958 OH TYR A 85 -5.120 8.280 -2.751 1.00 0.00 O ATOM 0 H TYR A 85 -9.889 5.924 -7.227 1.00 0.00 H new ATOM 0 HA TYR A 85 -7.946 7.834 -8.357 1.00 0.00 H new ATOM 0 HB2 TYR A 85 -7.374 5.004 -7.391 1.00 0.00 H new ATOM 0 HB3 TYR A 85 -6.257 5.997 -8.305 1.00 0.00 H new ATOM 0 HD1 TYR A 85 -6.317 8.602 -7.090 1.00 0.00 H new ATOM 0 HD2 TYR A 85 -6.659 4.806 -5.186 1.00 0.00 H new ATOM 0 HE1 TYR A 85 -5.473 9.576 -5.001 1.00 0.00 H new ATOM 0 HE2 TYR A 85 -5.813 5.777 -3.094 1.00 0.00 H new ATOM 0 HH TYR A 85 -5.083 7.587 -2.059 1.00 0.00 H new ATOM 968 N THR A 86 -9.299 5.027 -9.460 1.00 0.00 N ATOM 969 CA THR A 86 -9.734 4.331 -10.665 1.00 0.00 C ATOM 970 C THR A 86 -11.256 4.286 -10.748 1.00 0.00 C ATOM 971 O THR A 86 -11.907 5.169 -10.152 1.00 0.00 O ATOM 972 CB THR A 86 -9.169 2.909 -10.689 1.00 0.00 C ATOM 973 OG1 THR A 86 -9.505 2.257 -11.902 1.00 0.00 O ATOM 974 CG2 THR A 86 -9.667 2.045 -9.551 1.00 0.00 C ATOM 975 OXT THR A 86 -11.785 3.368 -11.409 1.00 0.00 O ATOM 0 H THR A 86 -9.544 4.556 -8.589 1.00 0.00 H new ATOM 0 HA THR A 86 -9.357 4.880 -11.528 1.00 0.00 H new ATOM 0 HB THR A 86 -8.090 3.026 -10.588 1.00 0.00 H new ATOM 0 HG1 THR A 86 -10.457 2.389 -12.091 1.00 0.00 H new ATOM 0 HG21 THR A 86 -9.227 1.051 -9.629 1.00 0.00 H new ATOM 0 HG22 THR A 86 -9.380 2.495 -8.600 1.00 0.00 H new ATOM 0 HG23 THR A 86 -10.753 1.966 -9.602 1.00 0.00 H new TER 983 THR A 86