USER MOD reduce.3.24.130724 H: found=0, std=0, add=461, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 465 hydrogens (19 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 NoAdj-H: A1129 DA2 HXT : A1129 DA2 OXT : A1129 DA2 C :(short bond) USER MOD Set 1.1: A 117 THR OG1 : rot 180:sc= -0.733 USER MOD Set 1.2: A 121 ASN : amide:sc= -1.75 X(o=-2.5,f=-2.4!) USER MOD Set 2.1: A 80 MET CE :methyl 155:sc= -0.17 (180deg=-0.803) USER MOD Set 2.2: A 89 CYS SG : rot 180:sc= 0.0388 USER MOD Set 3.1: A 66 SER OG : rot 149:sc= 0.0841 USER MOD Set 3.2: A 101 ASN : amide:sc= 1.08 K(o=1.2,f=-0.99) USER MOD Single : A 67 THR OG1 : rot 120:sc= 0 USER MOD Single : A 68 GLN :FLIP amide:sc= -0.075 F(o=-1.4,f=-0.075) USER MOD Single : A 70 THR OG1 : rot -38:sc= 0.0899 USER MOD Single : A 71 HIS :FLIP no HD1:sc=-0.00235 F(o=-0.55,f=-0.0024) USER MOD Single : A 72 SER OG : rot 180:sc= 0 USER MOD Single : A 74 LYS NZ :NH3+ -172:sc= 1.29 (180deg=1.11) USER MOD Single : A 78 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0575) USER MOD Single : A 79 CYS SG : rot -13:sc= 0.123 USER MOD Single : A 84 SER OG : rot 180:sc= 0 USER MOD Single : A 88 GLN : amide:sc= -0.028 X(o=-0.028,f=-0.028) USER MOD Single : A 90 TYR OH : rot 180:sc= 0 USER MOD Single : A 103 THR OG1 : rot 180:sc= -0.0996 USER MOD Single : A 107 THR OG1 : rot 180:sc= -0.358 USER MOD Single : A 111 TYR OH : rot -129:sc= 0.117 USER MOD Single : A 113 ASN : amide:sc= 0 K(o=0,f=-0.88) USER MOD Single : A 123 LYS NZ :NH3+ -134:sc= 0.554 (180deg=0) USER MOD Single : A1129 DA2 NH2 :NH3+ -91:sc= -0.355 (180deg=-4.54!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 65 16.116 -8.391 -1.076 1.00 0.00 N ATOM 2 CA ALA A 65 15.874 -7.498 -2.194 1.00 0.00 C ATOM 3 C ALA A 65 14.790 -8.077 -3.084 1.00 0.00 C ATOM 4 O ALA A 65 14.905 -9.205 -3.577 1.00 0.00 O ATOM 5 CB ALA A 65 17.151 -7.272 -2.989 1.00 0.00 C ATOM 0 HA ALA A 65 15.542 -6.534 -1.809 1.00 0.00 H new ATOM 0 HB1 ALA A 65 16.947 -6.600 -3.822 1.00 0.00 H new ATOM 0 HB2 ALA A 65 17.908 -6.829 -2.342 1.00 0.00 H new ATOM 0 HB3 ALA A 65 17.514 -8.225 -3.373 1.00 0.00 H new ATOM 13 N SER A 66 13.731 -7.331 -3.267 1.00 0.00 N ATOM 14 CA SER A 66 12.628 -7.757 -4.091 1.00 0.00 C ATOM 15 C SER A 66 12.144 -6.584 -4.952 1.00 0.00 C ATOM 16 O SER A 66 12.442 -6.509 -6.143 1.00 0.00 O ATOM 17 CB SER A 66 11.499 -8.304 -3.207 1.00 0.00 C ATOM 18 OG SER A 66 11.999 -9.289 -2.318 1.00 0.00 O ATOM 0 H SER A 66 13.608 -6.409 -2.848 1.00 0.00 H new ATOM 0 HA SER A 66 12.953 -8.557 -4.757 1.00 0.00 H new ATOM 0 HB2 SER A 66 11.046 -7.491 -2.641 1.00 0.00 H new ATOM 0 HB3 SER A 66 10.715 -8.733 -3.831 1.00 0.00 H new ATOM 0 HG SER A 66 11.484 -9.269 -1.484 1.00 0.00 H new ATOM 24 N THR A 67 11.453 -5.660 -4.347 1.00 0.00 N ATOM 25 CA THR A 67 10.978 -4.508 -5.039 1.00 0.00 C ATOM 26 C THR A 67 11.902 -3.338 -4.780 1.00 0.00 C ATOM 27 O THR A 67 12.123 -2.954 -3.628 1.00 0.00 O ATOM 28 CB THR A 67 9.531 -4.172 -4.616 1.00 0.00 C ATOM 29 OG1 THR A 67 8.666 -5.279 -4.953 1.00 0.00 O ATOM 30 CG2 THR A 67 9.028 -2.899 -5.293 1.00 0.00 C ATOM 0 H THR A 67 11.206 -5.689 -3.358 1.00 0.00 H new ATOM 0 HA THR A 67 10.970 -4.718 -6.109 1.00 0.00 H new ATOM 0 HB THR A 67 9.521 -4.002 -3.539 1.00 0.00 H new ATOM 0 HG1 THR A 67 8.245 -5.625 -4.139 1.00 0.00 H new ATOM 0 HG21 THR A 67 8.007 -2.695 -4.971 1.00 0.00 H new ATOM 0 HG22 THR A 67 9.670 -2.062 -5.017 1.00 0.00 H new ATOM 0 HG23 THR A 67 9.048 -3.030 -6.375 1.00 0.00 H new ATOM 38 N GLN A 68 12.467 -2.814 -5.835 1.00 0.00 N ATOM 39 CA GLN A 68 13.355 -1.688 -5.746 1.00 0.00 C ATOM 40 C GLN A 68 12.474 -0.445 -5.662 1.00 0.00 C ATOM 41 O GLN A 68 11.708 -0.173 -6.593 1.00 0.00 O ATOM 42 CB GLN A 68 14.222 -1.633 -7.001 1.00 0.00 C ATOM 43 CG GLN A 68 15.425 -0.698 -6.939 1.00 0.00 C ATOM 44 CD GLN A 68 16.470 -1.157 -5.933 1.00 0.00 C ATOM 45 OE1 GLN A 68 16.440 -0.623 -4.754 1.00 0.00 O flip ATOM 46 NE2 GLN A 68 17.352 -1.951 -6.262 1.00 0.00 N flip ATOM 0 H GLN A 68 12.323 -3.159 -6.784 1.00 0.00 H new ATOM 0 HA GLN A 68 14.011 -1.758 -4.879 1.00 0.00 H new ATOM 0 HB2 GLN A 68 14.580 -2.640 -7.217 1.00 0.00 H new ATOM 0 HB3 GLN A 68 13.595 -1.331 -7.840 1.00 0.00 H new ATOM 0 HG2 GLN A 68 15.881 -0.632 -7.927 1.00 0.00 H new ATOM 0 HG3 GLN A 68 15.088 0.305 -6.676 1.00 0.00 H new ATOM 0 HE21 GLN A 68 17.350 -2.356 -7.198 1.00 0.00 H new ATOM 0 HE22 GLN A 68 18.084 -2.204 -5.598 1.00 0.00 H new ATOM 55 N PRO A 69 12.496 0.271 -4.531 1.00 0.00 N ATOM 56 CA PRO A 69 11.654 1.449 -4.330 1.00 0.00 C ATOM 57 C PRO A 69 11.904 2.553 -5.344 1.00 0.00 C ATOM 58 O PRO A 69 13.051 2.913 -5.642 1.00 0.00 O ATOM 59 CB PRO A 69 12.046 1.936 -2.938 1.00 0.00 C ATOM 60 CG PRO A 69 12.574 0.730 -2.273 1.00 0.00 C ATOM 61 CD PRO A 69 13.296 -0.027 -3.341 1.00 0.00 C ATOM 0 HA PRO A 69 10.600 1.196 -4.444 1.00 0.00 H new ATOM 0 HB2 PRO A 69 12.796 2.725 -2.988 1.00 0.00 H new ATOM 0 HB3 PRO A 69 11.189 2.344 -2.402 1.00 0.00 H new ATOM 0 HG2 PRO A 69 13.245 0.994 -1.456 1.00 0.00 H new ATOM 0 HG3 PRO A 69 11.769 0.133 -1.844 1.00 0.00 H new ATOM 0 HD2 PRO A 69 14.327 0.308 -3.450 1.00 0.00 H new ATOM 0 HD3 PRO A 69 13.329 -1.096 -3.130 1.00 0.00 H new ATOM 69 N THR A 70 10.834 3.072 -5.858 1.00 0.00 N ATOM 70 CA THR A 70 10.872 4.198 -6.766 1.00 0.00 C ATOM 71 C THR A 70 10.233 5.398 -6.051 1.00 0.00 C ATOM 72 O THR A 70 10.202 6.517 -6.555 1.00 0.00 O ATOM 73 CB THR A 70 10.090 3.884 -8.094 1.00 0.00 C ATOM 74 OG1 THR A 70 10.324 4.911 -9.077 1.00 0.00 O ATOM 75 CG2 THR A 70 8.584 3.785 -7.827 1.00 0.00 C ATOM 0 H THR A 70 9.893 2.729 -5.663 1.00 0.00 H new ATOM 0 HA THR A 70 11.905 4.414 -7.039 1.00 0.00 H new ATOM 0 HB THR A 70 10.454 2.929 -8.473 1.00 0.00 H new ATOM 0 HG1 THR A 70 10.352 5.786 -8.636 1.00 0.00 H new ATOM 0 HG21 THR A 70 8.063 3.567 -8.759 1.00 0.00 H new ATOM 0 HG22 THR A 70 8.393 2.987 -7.110 1.00 0.00 H new ATOM 0 HG23 THR A 70 8.223 4.731 -7.422 1.00 0.00 H new ATOM 83 N HIS A 71 9.747 5.143 -4.859 1.00 0.00 N ATOM 84 CA HIS A 71 9.052 6.128 -4.096 1.00 0.00 C ATOM 85 C HIS A 71 9.471 5.946 -2.640 1.00 0.00 C ATOM 86 O HIS A 71 9.713 4.809 -2.201 1.00 0.00 O ATOM 87 CB HIS A 71 7.531 5.901 -4.277 1.00 0.00 C ATOM 88 CG HIS A 71 6.633 7.022 -3.818 1.00 0.00 C ATOM 89 ND1 HIS A 71 6.605 7.699 -2.658 1.00 0.00 N flip ATOM 90 CD2 HIS A 71 5.581 7.507 -4.557 1.00 0.00 C flip ATOM 91 CE1 HIS A 71 5.545 8.599 -2.668 1.00 0.00 C flip ATOM 92 NE2 HIS A 71 4.963 8.438 -3.841 1.00 0.00 N flip ATOM 0 H HIS A 71 9.828 4.237 -4.397 1.00 0.00 H new ATOM 0 HA HIS A 71 9.286 7.143 -4.417 1.00 0.00 H new ATOM 0 HB2 HIS A 71 7.335 5.715 -5.333 1.00 0.00 H new ATOM 0 HB3 HIS A 71 7.253 4.996 -3.737 1.00 0.00 H new ATOM 0 HD2 HIS A 71 5.304 7.186 -5.550 1.00 0.00 H new ATOM 0 HE1 HIS A 71 5.259 9.284 -1.883 1.00 0.00 H new ATOM 0 HE2 HIS A 71 4.146 8.960 -4.156 1.00 0.00 H new ATOM 100 N SER A 72 9.599 7.028 -1.921 1.00 0.00 N ATOM 101 CA SER A 72 9.967 6.985 -0.532 1.00 0.00 C ATOM 102 C SER A 72 8.707 7.027 0.334 1.00 0.00 C ATOM 103 O SER A 72 7.953 7.999 0.303 1.00 0.00 O ATOM 104 CB SER A 72 10.902 8.151 -0.217 1.00 0.00 C ATOM 105 OG SER A 72 12.054 8.101 -1.064 1.00 0.00 O ATOM 0 H SER A 72 9.450 7.969 -2.284 1.00 0.00 H new ATOM 0 HA SER A 72 10.496 6.057 -0.313 1.00 0.00 H new ATOM 0 HB2 SER A 72 10.378 9.096 -0.359 1.00 0.00 H new ATOM 0 HB3 SER A 72 11.208 8.110 0.828 1.00 0.00 H new ATOM 0 HG SER A 72 12.646 8.853 -0.856 1.00 0.00 H new ATOM 111 N TRP A 73 8.455 5.956 1.042 1.00 0.00 N ATOM 112 CA TRP A 73 7.284 5.846 1.890 1.00 0.00 C ATOM 113 C TRP A 73 7.674 5.782 3.357 1.00 0.00 C ATOM 114 O TRP A 73 8.780 5.333 3.682 1.00 0.00 O ATOM 115 CB TRP A 73 6.466 4.608 1.520 1.00 0.00 C ATOM 116 CG TRP A 73 5.790 4.693 0.183 1.00 0.00 C ATOM 117 CD1 TRP A 73 6.138 4.047 -0.972 1.00 0.00 C ATOM 118 CD2 TRP A 73 4.641 5.482 -0.129 1.00 0.00 C ATOM 119 NE1 TRP A 73 5.259 4.383 -1.975 1.00 0.00 N ATOM 120 CE2 TRP A 73 4.337 5.261 -1.480 1.00 0.00 C ATOM 121 CE3 TRP A 73 3.838 6.352 0.609 1.00 0.00 C ATOM 122 CZ2 TRP A 73 3.265 5.876 -2.107 1.00 0.00 C ATOM 123 CZ3 TRP A 73 2.779 6.961 -0.015 1.00 0.00 C ATOM 124 CH2 TRP A 73 2.502 6.720 -1.361 1.00 0.00 C ATOM 0 H TRP A 73 9.054 5.131 1.050 1.00 0.00 H new ATOM 0 HA TRP A 73 6.676 6.737 1.731 1.00 0.00 H new ATOM 0 HB2 TRP A 73 7.122 3.737 1.528 1.00 0.00 H new ATOM 0 HB3 TRP A 73 5.709 4.444 2.287 1.00 0.00 H new ATOM 0 HD1 TRP A 73 6.976 3.375 -1.080 1.00 0.00 H new ATOM 0 HE1 TRP A 73 5.290 4.033 -2.933 1.00 0.00 H new ATOM 0 HE3 TRP A 73 4.046 6.542 1.652 1.00 0.00 H new ATOM 0 HZ2 TRP A 73 3.044 5.692 -3.148 1.00 0.00 H new ATOM 0 HZ3 TRP A 73 2.150 7.638 0.544 1.00 0.00 H new ATOM 0 HH2 TRP A 73 1.661 7.216 -1.822 1.00 0.00 H new ATOM 135 N LYS A 74 6.788 6.256 4.236 1.00 0.00 N ATOM 136 CA LYS A 74 7.006 6.163 5.668 1.00 0.00 C ATOM 137 C LYS A 74 5.759 5.553 6.335 1.00 0.00 C ATOM 138 O LYS A 74 4.672 5.540 5.742 1.00 0.00 O ATOM 139 CB LYS A 74 7.310 7.527 6.316 1.00 0.00 C ATOM 140 CG LYS A 74 6.095 8.414 6.479 1.00 0.00 C ATOM 141 CD LYS A 74 6.395 9.613 7.352 1.00 0.00 C ATOM 142 CE LYS A 74 5.113 10.302 7.780 1.00 0.00 C ATOM 143 NZ LYS A 74 4.420 10.999 6.663 1.00 0.00 N ATOM 0 H LYS A 74 5.912 6.708 3.973 1.00 0.00 H new ATOM 0 HA LYS A 74 7.879 5.529 5.820 1.00 0.00 H new ATOM 0 HB2 LYS A 74 7.760 7.361 7.295 1.00 0.00 H new ATOM 0 HB3 LYS A 74 8.050 8.049 5.710 1.00 0.00 H new ATOM 0 HG2 LYS A 74 5.756 8.752 5.500 1.00 0.00 H new ATOM 0 HG3 LYS A 74 5.280 7.839 6.917 1.00 0.00 H new ATOM 0 HD2 LYS A 74 6.955 9.297 8.232 1.00 0.00 H new ATOM 0 HD3 LYS A 74 7.027 10.315 6.808 1.00 0.00 H new ATOM 0 HE2 LYS A 74 4.438 9.563 8.213 1.00 0.00 H new ATOM 0 HE3 LYS A 74 5.341 11.024 8.564 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 3.630 11.560 7.041 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 5.090 11.628 6.177 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 4.054 10.296 5.989 1.00 0.00 H new ATOM 157 N VAL A 75 5.933 5.027 7.527 1.00 0.00 N ATOM 158 CA VAL A 75 4.846 4.435 8.304 1.00 0.00 C ATOM 159 C VAL A 75 3.809 5.503 8.693 1.00 0.00 C ATOM 160 O VAL A 75 4.168 6.587 9.157 1.00 0.00 O ATOM 161 CB VAL A 75 5.379 3.699 9.573 1.00 0.00 C ATOM 162 CG1 VAL A 75 4.241 3.134 10.417 1.00 0.00 C ATOM 163 CG2 VAL A 75 6.342 2.583 9.179 1.00 0.00 C ATOM 0 H VAL A 75 6.838 4.994 7.996 1.00 0.00 H new ATOM 0 HA VAL A 75 4.359 3.692 7.672 1.00 0.00 H new ATOM 0 HB VAL A 75 5.911 4.434 10.177 1.00 0.00 H new ATOM 0 HG11 VAL A 75 4.652 2.629 11.291 1.00 0.00 H new ATOM 0 HG12 VAL A 75 3.590 3.946 10.740 1.00 0.00 H new ATOM 0 HG13 VAL A 75 3.667 2.422 9.824 1.00 0.00 H new ATOM 0 HG21 VAL A 75 6.704 2.081 10.076 1.00 0.00 H new ATOM 0 HG22 VAL A 75 5.825 1.864 8.544 1.00 0.00 H new ATOM 0 HG23 VAL A 75 7.186 3.006 8.635 1.00 0.00 H new ATOM 173 N GLY A 76 2.543 5.198 8.504 1.00 0.00 N ATOM 174 CA GLY A 76 1.494 6.126 8.858 1.00 0.00 C ATOM 175 C GLY A 76 1.226 7.127 7.775 1.00 0.00 C ATOM 176 O GLY A 76 0.783 8.246 8.045 1.00 0.00 O ATOM 0 H GLY A 76 2.217 4.316 8.108 1.00 0.00 H new ATOM 0 HA2 GLY A 76 0.580 5.572 9.071 1.00 0.00 H new ATOM 0 HA3 GLY A 76 1.770 6.650 9.773 1.00 0.00 H new ATOM 180 N ASP A 77 1.506 6.751 6.558 1.00 0.00 N ATOM 181 CA ASP A 77 1.261 7.629 5.444 1.00 0.00 C ATOM 182 C ASP A 77 0.077 7.114 4.703 1.00 0.00 C ATOM 183 O ASP A 77 -0.230 5.908 4.756 1.00 0.00 O ATOM 184 CB ASP A 77 2.426 7.648 4.479 1.00 0.00 C ATOM 185 CG ASP A 77 2.769 9.053 3.983 1.00 0.00 C ATOM 186 OD1 ASP A 77 2.068 9.594 3.103 1.00 0.00 O ATOM 187 OD2 ASP A 77 3.774 9.643 4.457 1.00 0.00 O ATOM 0 H ASP A 77 1.903 5.845 6.311 1.00 0.00 H new ATOM 0 HA ASP A 77 1.106 8.636 5.830 1.00 0.00 H new ATOM 0 HB2 ASP A 77 3.301 7.217 4.966 1.00 0.00 H new ATOM 0 HB3 ASP A 77 2.192 7.014 3.624 1.00 0.00 H new ATOM 192 N LYS A 78 -0.563 7.979 4.021 1.00 0.00 N ATOM 193 CA LYS A 78 -1.687 7.656 3.239 1.00 0.00 C ATOM 194 C LYS A 78 -1.263 7.448 1.840 1.00 0.00 C ATOM 195 O LYS A 78 -0.546 8.257 1.268 1.00 0.00 O ATOM 196 CB LYS A 78 -2.714 8.756 3.338 1.00 0.00 C ATOM 197 CG LYS A 78 -3.428 8.744 4.653 1.00 0.00 C ATOM 198 CD LYS A 78 -4.484 7.655 4.669 1.00 0.00 C ATOM 199 CE LYS A 78 -5.074 7.458 6.041 1.00 0.00 C ATOM 200 NZ LYS A 78 -5.618 8.714 6.620 1.00 0.00 N ATOM 0 H LYS A 78 -0.310 8.967 3.990 1.00 0.00 H new ATOM 0 HA LYS A 78 -2.143 6.736 3.606 1.00 0.00 H new ATOM 0 HB2 LYS A 78 -2.226 9.721 3.200 1.00 0.00 H new ATOM 0 HB3 LYS A 78 -3.439 8.648 2.531 1.00 0.00 H new ATOM 0 HG2 LYS A 78 -2.714 8.580 5.460 1.00 0.00 H new ATOM 0 HG3 LYS A 78 -3.893 9.714 4.831 1.00 0.00 H new ATOM 0 HD2 LYS A 78 -5.278 7.910 3.967 1.00 0.00 H new ATOM 0 HD3 LYS A 78 -4.044 6.719 4.326 1.00 0.00 H new ATOM 0 HE2 LYS A 78 -5.869 6.714 5.986 1.00 0.00 H new ATOM 0 HE3 LYS A 78 -4.309 7.058 6.706 1.00 0.00 H new ATOM 0 HZ1 LYS A 78 -6.158 8.494 7.481 1.00 0.00 H new ATOM 0 HZ2 LYS A 78 -4.834 9.355 6.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 78 -6.243 9.173 5.927 1.00 0.00 H new ATOM 214 N CYS A 79 -1.699 6.394 1.298 1.00 0.00 N ATOM 215 CA CYS A 79 -1.349 6.036 -0.030 1.00 0.00 C ATOM 216 C CYS A 79 -2.532 5.389 -0.676 1.00 0.00 C ATOM 217 O CYS A 79 -3.584 5.233 -0.045 1.00 0.00 O ATOM 218 CB CYS A 79 -0.169 5.065 0.010 1.00 0.00 C ATOM 219 SG CYS A 79 -0.450 3.613 1.054 1.00 0.00 S ATOM 0 H CYS A 79 -2.322 5.733 1.761 1.00 0.00 H new ATOM 0 HA CYS A 79 -1.062 6.918 -0.603 1.00 0.00 H new ATOM 0 HB2 CYS A 79 0.051 4.734 -1.005 1.00 0.00 H new ATOM 0 HB3 CYS A 79 0.713 5.595 0.371 1.00 0.00 H new ATOM 0 HG CYS A 79 -1.505 3.805 1.790 1.00 0.00 H new ATOM 225 N MET A 80 -2.411 5.059 -1.911 1.00 0.00 N ATOM 226 CA MET A 80 -3.413 4.310 -2.553 1.00 0.00 C ATOM 227 C MET A 80 -2.779 3.050 -2.997 1.00 0.00 C ATOM 228 O MET A 80 -1.714 3.069 -3.609 1.00 0.00 O ATOM 229 CB MET A 80 -4.061 5.051 -3.721 1.00 0.00 C ATOM 230 CG MET A 80 -4.657 6.395 -3.336 1.00 0.00 C ATOM 231 SD MET A 80 -5.888 6.985 -4.504 1.00 0.00 S ATOM 232 CE MET A 80 -7.184 5.763 -4.271 1.00 0.00 C ATOM 0 H MET A 80 -1.614 5.303 -2.499 1.00 0.00 H new ATOM 0 HA MET A 80 -4.232 4.121 -1.859 1.00 0.00 H new ATOM 0 HB2 MET A 80 -3.315 5.204 -4.501 1.00 0.00 H new ATOM 0 HB3 MET A 80 -4.845 4.425 -4.147 1.00 0.00 H new ATOM 0 HG2 MET A 80 -5.112 6.314 -2.349 1.00 0.00 H new ATOM 0 HG3 MET A 80 -3.857 7.131 -3.259 1.00 0.00 H new ATOM 0 HE1 MET A 80 -8.145 6.194 -4.552 1.00 0.00 H new ATOM 0 HE2 MET A 80 -6.980 4.893 -4.895 1.00 0.00 H new ATOM 0 HE3 MET A 80 -7.215 5.460 -3.224 1.00 0.00 H new ATOM 242 N ALA A 81 -3.399 1.976 -2.690 1.00 0.00 N ATOM 243 CA ALA A 81 -2.851 0.696 -2.963 1.00 0.00 C ATOM 244 C ALA A 81 -3.753 -0.031 -3.884 1.00 0.00 C ATOM 245 O ALA A 81 -4.953 0.248 -3.941 1.00 0.00 O ATOM 246 CB ALA A 81 -2.677 -0.085 -1.678 1.00 0.00 C ATOM 0 H ALA A 81 -4.312 1.955 -2.237 1.00 0.00 H new ATOM 0 HA ALA A 81 -1.872 0.813 -3.429 1.00 0.00 H new ATOM 0 HB1 ALA A 81 -2.256 -1.065 -1.902 1.00 0.00 H new ATOM 0 HB2 ALA A 81 -2.004 0.455 -1.012 1.00 0.00 H new ATOM 0 HB3 ALA A 81 -3.645 -0.209 -1.193 1.00 0.00 H new ATOM 252 N VAL A 82 -3.193 -0.919 -4.616 1.00 0.00 N ATOM 253 CA VAL A 82 -3.930 -1.727 -5.515 1.00 0.00 C ATOM 254 C VAL A 82 -4.441 -2.934 -4.767 1.00 0.00 C ATOM 255 O VAL A 82 -3.654 -3.721 -4.247 1.00 0.00 O ATOM 256 CB VAL A 82 -3.053 -2.146 -6.717 1.00 0.00 C ATOM 257 CG1 VAL A 82 -3.794 -3.099 -7.633 1.00 0.00 C ATOM 258 CG2 VAL A 82 -2.618 -0.905 -7.480 1.00 0.00 C ATOM 0 H VAL A 82 -2.191 -1.109 -4.608 1.00 0.00 H new ATOM 0 HA VAL A 82 -4.774 -1.164 -5.913 1.00 0.00 H new ATOM 0 HB VAL A 82 -2.174 -2.669 -6.342 1.00 0.00 H new ATOM 0 HG11 VAL A 82 -3.151 -3.375 -8.468 1.00 0.00 H new ATOM 0 HG12 VAL A 82 -4.072 -3.995 -7.078 1.00 0.00 H new ATOM 0 HG13 VAL A 82 -4.693 -2.614 -8.013 1.00 0.00 H new ATOM 0 HG21 VAL A 82 -1.999 -1.198 -8.328 1.00 0.00 H new ATOM 0 HG22 VAL A 82 -3.498 -0.372 -7.840 1.00 0.00 H new ATOM 0 HG23 VAL A 82 -2.044 -0.254 -6.820 1.00 0.00 H new ATOM 268 N TRP A 83 -5.750 -3.046 -4.679 1.00 0.00 N ATOM 269 CA TRP A 83 -6.389 -4.135 -3.982 1.00 0.00 C ATOM 270 C TRP A 83 -6.094 -5.399 -4.734 1.00 0.00 C ATOM 271 O TRP A 83 -6.410 -5.495 -5.902 1.00 0.00 O ATOM 272 CB TRP A 83 -7.908 -3.909 -3.926 1.00 0.00 C ATOM 273 CG TRP A 83 -8.646 -4.829 -2.993 1.00 0.00 C ATOM 274 CD1 TRP A 83 -8.120 -5.494 -1.937 1.00 0.00 C ATOM 275 CD2 TRP A 83 -10.047 -5.147 -3.007 1.00 0.00 C ATOM 276 NE1 TRP A 83 -9.090 -6.212 -1.291 1.00 0.00 N ATOM 277 CE2 TRP A 83 -10.288 -6.009 -1.920 1.00 0.00 C ATOM 278 CE3 TRP A 83 -11.114 -4.789 -3.825 1.00 0.00 C ATOM 279 CZ2 TRP A 83 -11.558 -6.512 -1.634 1.00 0.00 C ATOM 280 CZ3 TRP A 83 -12.368 -5.292 -3.541 1.00 0.00 C ATOM 281 CH2 TRP A 83 -12.576 -6.141 -2.455 1.00 0.00 C ATOM 0 H TRP A 83 -6.401 -2.379 -5.092 1.00 0.00 H new ATOM 0 HA TRP A 83 -6.013 -4.199 -2.961 1.00 0.00 H new ATOM 0 HB2 TRP A 83 -8.098 -2.879 -3.624 1.00 0.00 H new ATOM 0 HB3 TRP A 83 -8.317 -4.027 -4.930 1.00 0.00 H new ATOM 0 HD1 TRP A 83 -7.081 -5.462 -1.645 1.00 0.00 H new ATOM 0 HE1 TRP A 83 -8.943 -6.803 -0.473 1.00 0.00 H new ATOM 0 HE3 TRP A 83 -10.964 -4.129 -4.667 1.00 0.00 H new ATOM 0 HZ2 TRP A 83 -11.725 -7.170 -0.794 1.00 0.00 H new ATOM 0 HZ3 TRP A 83 -13.203 -5.023 -4.171 1.00 0.00 H new ATOM 0 HH2 TRP A 83 -13.571 -6.513 -2.261 1.00 0.00 H new ATOM 292 N SER A 84 -5.521 -6.357 -4.069 1.00 0.00 N ATOM 293 CA SER A 84 -5.122 -7.610 -4.685 1.00 0.00 C ATOM 294 C SER A 84 -6.342 -8.369 -5.271 1.00 0.00 C ATOM 295 O SER A 84 -6.213 -9.160 -6.222 1.00 0.00 O ATOM 296 CB SER A 84 -4.375 -8.469 -3.642 1.00 0.00 C ATOM 297 OG SER A 84 -3.879 -9.681 -4.191 1.00 0.00 O ATOM 0 H SER A 84 -5.310 -6.301 -3.073 1.00 0.00 H new ATOM 0 HA SER A 84 -4.454 -7.399 -5.520 1.00 0.00 H new ATOM 0 HB2 SER A 84 -3.546 -7.894 -3.230 1.00 0.00 H new ATOM 0 HB3 SER A 84 -5.047 -8.697 -2.815 1.00 0.00 H new ATOM 0 HG SER A 84 -3.413 -10.189 -3.494 1.00 0.00 H new ATOM 303 N GLU A 85 -7.519 -8.080 -4.751 1.00 0.00 N ATOM 304 CA GLU A 85 -8.713 -8.781 -5.165 1.00 0.00 C ATOM 305 C GLU A 85 -9.319 -8.206 -6.447 1.00 0.00 C ATOM 306 O GLU A 85 -9.707 -8.962 -7.344 1.00 0.00 O ATOM 307 CB GLU A 85 -9.728 -8.739 -4.053 1.00 0.00 C ATOM 308 CG GLU A 85 -9.240 -9.352 -2.753 1.00 0.00 C ATOM 309 CD GLU A 85 -8.840 -10.794 -2.902 1.00 0.00 C ATOM 310 OE1 GLU A 85 -9.699 -11.676 -2.791 1.00 0.00 O ATOM 311 OE2 GLU A 85 -7.648 -11.070 -3.120 1.00 0.00 O ATOM 0 H GLU A 85 -7.671 -7.364 -4.041 1.00 0.00 H new ATOM 0 HA GLU A 85 -8.430 -9.811 -5.382 1.00 0.00 H new ATOM 0 HB2 GLU A 85 -10.011 -7.702 -3.871 1.00 0.00 H new ATOM 0 HB3 GLU A 85 -10.628 -9.263 -4.375 1.00 0.00 H new ATOM 0 HG2 GLU A 85 -8.389 -8.780 -2.384 1.00 0.00 H new ATOM 0 HG3 GLU A 85 -10.026 -9.274 -2.002 1.00 0.00 H new ATOM 318 N ASP A 86 -9.373 -6.884 -6.559 1.00 0.00 N ATOM 319 CA ASP A 86 -9.984 -6.253 -7.764 1.00 0.00 C ATOM 320 C ASP A 86 -8.959 -5.657 -8.670 1.00 0.00 C ATOM 321 O ASP A 86 -9.244 -5.364 -9.823 1.00 0.00 O ATOM 322 CB ASP A 86 -10.967 -5.125 -7.404 1.00 0.00 C ATOM 323 CG ASP A 86 -12.341 -5.571 -6.973 1.00 0.00 C ATOM 324 OD1 ASP A 86 -12.568 -6.769 -6.776 1.00 0.00 O ATOM 325 OD2 ASP A 86 -13.227 -4.704 -6.833 1.00 0.00 O ATOM 0 H ASP A 86 -9.018 -6.229 -5.863 1.00 0.00 H new ATOM 0 HA ASP A 86 -10.510 -7.067 -8.263 1.00 0.00 H new ATOM 0 HB2 ASP A 86 -10.530 -4.529 -6.603 1.00 0.00 H new ATOM 0 HB3 ASP A 86 -11.072 -4.469 -8.268 1.00 0.00 H new ATOM 330 N GLY A 87 -7.770 -5.448 -8.162 1.00 0.00 N ATOM 331 CA GLY A 87 -6.733 -4.841 -8.986 1.00 0.00 C ATOM 332 C GLY A 87 -6.918 -3.325 -9.136 1.00 0.00 C ATOM 333 O GLY A 87 -6.165 -2.667 -9.849 1.00 0.00 O ATOM 0 H GLY A 87 -7.492 -5.679 -7.208 1.00 0.00 H new ATOM 0 HA2 GLY A 87 -5.757 -5.043 -8.545 1.00 0.00 H new ATOM 0 HA3 GLY A 87 -6.739 -5.304 -9.973 1.00 0.00 H new ATOM 337 N GLN A 88 -7.916 -2.784 -8.460 1.00 0.00 N ATOM 338 CA GLN A 88 -8.201 -1.355 -8.490 1.00 0.00 C ATOM 339 C GLN A 88 -7.461 -0.667 -7.354 1.00 0.00 C ATOM 340 O GLN A 88 -7.039 -1.329 -6.404 1.00 0.00 O ATOM 341 CB GLN A 88 -9.702 -1.108 -8.323 1.00 0.00 C ATOM 342 CG GLN A 88 -10.590 -1.729 -9.390 1.00 0.00 C ATOM 343 CD GLN A 88 -10.313 -1.194 -10.770 1.00 0.00 C ATOM 344 OE1 GLN A 88 -10.890 -0.177 -11.186 1.00 0.00 O ATOM 345 NE2 GLN A 88 -9.488 -1.875 -11.508 1.00 0.00 N ATOM 0 H GLN A 88 -8.554 -3.321 -7.873 1.00 0.00 H new ATOM 0 HA GLN A 88 -7.874 -0.954 -9.449 1.00 0.00 H new ATOM 0 HB2 GLN A 88 -10.010 -1.492 -7.350 1.00 0.00 H new ATOM 0 HB3 GLN A 88 -9.876 -0.032 -8.311 1.00 0.00 H new ATOM 0 HG2 GLN A 88 -10.447 -2.810 -9.390 1.00 0.00 H new ATOM 0 HG3 GLN A 88 -11.634 -1.545 -9.138 1.00 0.00 H new ATOM 0 HE21 GLN A 88 -9.033 -2.706 -11.130 1.00 0.00 H new ATOM 0 HE22 GLN A 88 -9.296 -1.578 -12.465 1.00 0.00 H new ATOM 354 N CYS A 89 -7.338 0.635 -7.419 1.00 0.00 N ATOM 355 CA CYS A 89 -6.633 1.372 -6.388 1.00 0.00 C ATOM 356 C CYS A 89 -7.610 1.901 -5.338 1.00 0.00 C ATOM 357 O CYS A 89 -8.692 2.390 -5.674 1.00 0.00 O ATOM 358 CB CYS A 89 -5.815 2.513 -7.005 1.00 0.00 C ATOM 359 SG CYS A 89 -6.787 3.678 -7.990 1.00 0.00 S ATOM 0 H CYS A 89 -7.715 1.210 -8.172 1.00 0.00 H new ATOM 0 HA CYS A 89 -5.942 0.692 -5.890 1.00 0.00 H new ATOM 0 HB2 CYS A 89 -5.315 3.060 -6.205 1.00 0.00 H new ATOM 0 HB3 CYS A 89 -5.035 2.086 -7.635 1.00 0.00 H new ATOM 0 HG CYS A 89 -6.006 4.603 -8.464 1.00 0.00 H new ATOM 365 N TYR A 90 -7.241 1.769 -4.084 1.00 0.00 N ATOM 366 CA TYR A 90 -8.043 2.227 -2.956 1.00 0.00 C ATOM 367 C TYR A 90 -7.151 2.916 -1.946 1.00 0.00 C ATOM 368 O TYR A 90 -5.947 2.667 -1.923 1.00 0.00 O ATOM 369 CB TYR A 90 -8.756 1.062 -2.286 1.00 0.00 C ATOM 370 CG TYR A 90 -9.801 0.387 -3.136 1.00 0.00 C ATOM 371 CD1 TYR A 90 -9.474 -0.667 -3.976 1.00 0.00 C ATOM 372 CD2 TYR A 90 -11.113 0.792 -3.081 1.00 0.00 C ATOM 373 CE1 TYR A 90 -10.432 -1.294 -4.739 1.00 0.00 C ATOM 374 CE2 TYR A 90 -12.082 0.170 -3.839 1.00 0.00 C ATOM 375 CZ TYR A 90 -11.734 -0.872 -4.667 1.00 0.00 C ATOM 376 OH TYR A 90 -12.698 -1.495 -5.421 1.00 0.00 O ATOM 0 H TYR A 90 -6.361 1.334 -3.807 1.00 0.00 H new ATOM 0 HA TYR A 90 -8.793 2.925 -3.329 1.00 0.00 H new ATOM 0 HB2 TYR A 90 -8.013 0.321 -1.992 1.00 0.00 H new ATOM 0 HB3 TYR A 90 -9.228 1.421 -1.371 1.00 0.00 H new ATOM 0 HD1 TYR A 90 -8.449 -1.002 -4.032 1.00 0.00 H new ATOM 0 HD2 TYR A 90 -11.389 1.611 -2.433 1.00 0.00 H new ATOM 0 HE1 TYR A 90 -10.160 -2.112 -5.389 1.00 0.00 H new ATOM 0 HE2 TYR A 90 -13.109 0.499 -3.783 1.00 0.00 H new ATOM 0 HH TYR A 90 -13.567 -1.075 -5.252 1.00 0.00 H new ATOM 386 N GLU A 91 -7.730 3.766 -1.121 1.00 0.00 N ATOM 387 CA GLU A 91 -6.971 4.537 -0.137 1.00 0.00 C ATOM 388 C GLU A 91 -6.562 3.629 1.022 1.00 0.00 C ATOM 389 O GLU A 91 -7.399 2.918 1.597 1.00 0.00 O ATOM 390 CB GLU A 91 -7.828 5.680 0.389 1.00 0.00 C ATOM 391 CG GLU A 91 -7.112 6.649 1.308 1.00 0.00 C ATOM 392 CD GLU A 91 -8.061 7.649 1.907 1.00 0.00 C ATOM 393 OE1 GLU A 91 -8.653 8.464 1.157 1.00 0.00 O ATOM 394 OE2 GLU A 91 -8.272 7.620 3.123 1.00 0.00 O ATOM 0 H GLU A 91 -8.734 3.946 -1.108 1.00 0.00 H new ATOM 0 HA GLU A 91 -6.077 4.944 -0.610 1.00 0.00 H new ATOM 0 HB2 GLU A 91 -8.227 6.235 -0.460 1.00 0.00 H new ATOM 0 HB3 GLU A 91 -8.680 5.259 0.923 1.00 0.00 H new ATOM 0 HG2 GLU A 91 -6.615 6.096 2.105 1.00 0.00 H new ATOM 0 HG3 GLU A 91 -6.335 7.173 0.751 1.00 0.00 H new ATOM 401 N ALA A 92 -5.303 3.653 1.361 1.00 0.00 N ATOM 402 CA ALA A 92 -4.774 2.806 2.397 1.00 0.00 C ATOM 403 C ALA A 92 -3.679 3.511 3.173 1.00 0.00 C ATOM 404 O ALA A 92 -3.013 4.401 2.653 1.00 0.00 O ATOM 405 CB ALA A 92 -4.244 1.525 1.790 1.00 0.00 C ATOM 0 H ALA A 92 -4.611 4.263 0.925 1.00 0.00 H new ATOM 0 HA ALA A 92 -5.579 2.569 3.093 1.00 0.00 H new ATOM 0 HB1 ALA A 92 -3.844 0.887 2.578 1.00 0.00 H new ATOM 0 HB2 ALA A 92 -5.052 1.004 1.276 1.00 0.00 H new ATOM 0 HB3 ALA A 92 -3.453 1.760 1.078 1.00 0.00 H new ATOM 411 N GLU A 93 -3.502 3.128 4.405 1.00 0.00 N ATOM 412 CA GLU A 93 -2.469 3.689 5.239 1.00 0.00 C ATOM 413 C GLU A 93 -1.412 2.642 5.547 1.00 0.00 C ATOM 414 O GLU A 93 -1.740 1.490 5.827 1.00 0.00 O ATOM 415 CB GLU A 93 -3.061 4.267 6.527 1.00 0.00 C ATOM 416 CG GLU A 93 -2.015 4.783 7.501 1.00 0.00 C ATOM 417 CD GLU A 93 -2.610 5.493 8.684 1.00 0.00 C ATOM 418 OE1 GLU A 93 -3.194 4.837 9.557 1.00 0.00 O ATOM 419 OE2 GLU A 93 -2.483 6.722 8.773 1.00 0.00 O ATOM 0 H GLU A 93 -4.070 2.416 4.864 1.00 0.00 H new ATOM 0 HA GLU A 93 -1.994 4.506 4.696 1.00 0.00 H new ATOM 0 HB2 GLU A 93 -3.740 5.081 6.271 1.00 0.00 H new ATOM 0 HB3 GLU A 93 -3.656 3.498 7.020 1.00 0.00 H new ATOM 0 HG2 GLU A 93 -1.411 3.947 7.853 1.00 0.00 H new ATOM 0 HG3 GLU A 93 -1.343 5.463 6.977 1.00 0.00 H new ATOM 426 N ILE A 94 -0.167 3.036 5.434 1.00 0.00 N ATOM 427 CA ILE A 94 0.967 2.178 5.716 1.00 0.00 C ATOM 428 C ILE A 94 1.113 1.920 7.207 1.00 0.00 C ATOM 429 O ILE A 94 1.245 2.851 8.008 1.00 0.00 O ATOM 430 CB ILE A 94 2.251 2.815 5.176 1.00 0.00 C ATOM 431 CG1 ILE A 94 2.105 3.043 3.682 1.00 0.00 C ATOM 432 CG2 ILE A 94 3.458 1.930 5.467 1.00 0.00 C ATOM 433 CD1 ILE A 94 3.162 3.921 3.096 1.00 0.00 C ATOM 0 H ILE A 94 0.095 3.977 5.139 1.00 0.00 H new ATOM 0 HA ILE A 94 0.794 1.222 5.221 1.00 0.00 H new ATOM 0 HB ILE A 94 2.412 3.771 5.674 1.00 0.00 H new ATOM 0 HG12 ILE A 94 2.125 2.079 3.174 1.00 0.00 H new ATOM 0 HG13 ILE A 94 1.129 3.486 3.486 1.00 0.00 H new ATOM 0 HG21 ILE A 94 4.359 2.402 5.074 1.00 0.00 H new ATOM 0 HG22 ILE A 94 3.559 1.795 6.544 1.00 0.00 H new ATOM 0 HG23 ILE A 94 3.321 0.959 4.991 1.00 0.00 H new ATOM 0 HD11 ILE A 94 2.988 4.035 2.026 1.00 0.00 H new ATOM 0 HD12 ILE A 94 3.129 4.899 3.575 1.00 0.00 H new ATOM 0 HD13 ILE A 94 4.141 3.470 3.258 1.00 0.00 H new ATOM 445 N GLU A 95 1.104 0.671 7.550 1.00 0.00 N ATOM 446 CA GLU A 95 1.235 0.210 8.909 1.00 0.00 C ATOM 447 C GLU A 95 2.659 -0.217 9.203 1.00 0.00 C ATOM 448 O GLU A 95 3.173 0.009 10.293 1.00 0.00 O ATOM 449 CB GLU A 95 0.306 -0.957 9.097 1.00 0.00 C ATOM 450 CG GLU A 95 -1.138 -0.566 9.015 1.00 0.00 C ATOM 451 CD GLU A 95 -1.602 0.128 10.266 1.00 0.00 C ATOM 452 OE1 GLU A 95 -1.306 1.314 10.440 1.00 0.00 O ATOM 453 OE2 GLU A 95 -2.270 -0.520 11.121 1.00 0.00 O ATOM 0 H GLU A 95 1.002 -0.086 6.875 1.00 0.00 H new ATOM 0 HA GLU A 95 0.982 1.020 9.593 1.00 0.00 H new ATOM 0 HB2 GLU A 95 0.518 -1.710 8.338 1.00 0.00 H new ATOM 0 HB3 GLU A 95 0.499 -1.417 10.066 1.00 0.00 H new ATOM 0 HG2 GLU A 95 -1.288 0.091 8.158 1.00 0.00 H new ATOM 0 HG3 GLU A 95 -1.746 -1.455 8.846 1.00 0.00 H new ATOM 460 N GLU A 96 3.284 -0.823 8.229 1.00 0.00 N ATOM 461 CA GLU A 96 4.613 -1.338 8.369 1.00 0.00 C ATOM 462 C GLU A 96 5.282 -1.351 7.006 1.00 0.00 C ATOM 463 O GLU A 96 4.616 -1.539 6.008 1.00 0.00 O ATOM 464 CB GLU A 96 4.546 -2.752 8.977 1.00 0.00 C ATOM 465 CG GLU A 96 5.852 -3.496 8.955 1.00 0.00 C ATOM 466 CD GLU A 96 5.795 -4.823 9.663 1.00 0.00 C ATOM 467 OE1 GLU A 96 5.314 -5.806 9.067 1.00 0.00 O ATOM 468 OE2 GLU A 96 6.253 -4.916 10.820 1.00 0.00 O ATOM 0 H GLU A 96 2.876 -0.973 7.306 1.00 0.00 H new ATOM 0 HA GLU A 96 5.202 -0.709 9.036 1.00 0.00 H new ATOM 0 HB2 GLU A 96 4.202 -2.676 10.008 1.00 0.00 H new ATOM 0 HB3 GLU A 96 3.801 -3.333 8.434 1.00 0.00 H new ATOM 0 HG2 GLU A 96 6.153 -3.657 7.920 1.00 0.00 H new ATOM 0 HG3 GLU A 96 6.622 -2.878 9.418 1.00 0.00 H new ATOM 475 N ILE A 97 6.564 -1.106 6.971 1.00 0.00 N ATOM 476 CA ILE A 97 7.334 -1.116 5.741 1.00 0.00 C ATOM 477 C ILE A 97 8.450 -2.134 5.860 1.00 0.00 C ATOM 478 O ILE A 97 9.060 -2.279 6.932 1.00 0.00 O ATOM 479 CB ILE A 97 7.983 0.276 5.470 1.00 0.00 C ATOM 480 CG1 ILE A 97 6.915 1.355 5.390 1.00 0.00 C ATOM 481 CG2 ILE A 97 8.840 0.266 4.189 1.00 0.00 C ATOM 482 CD1 ILE A 97 7.462 2.732 5.197 1.00 0.00 C ATOM 0 H ILE A 97 7.116 -0.891 7.801 1.00 0.00 H new ATOM 0 HA ILE A 97 6.658 -1.363 4.923 1.00 0.00 H new ATOM 0 HB ILE A 97 8.646 0.499 6.306 1.00 0.00 H new ATOM 0 HG12 ILE A 97 6.239 1.124 4.567 1.00 0.00 H new ATOM 0 HG13 ILE A 97 6.322 1.335 6.304 1.00 0.00 H new ATOM 0 HG21 ILE A 97 9.275 1.253 4.035 1.00 0.00 H new ATOM 0 HG22 ILE A 97 9.638 -0.470 4.291 1.00 0.00 H new ATOM 0 HG23 ILE A 97 8.214 0.007 3.335 1.00 0.00 H new ATOM 0 HD11 ILE A 97 6.640 3.447 5.149 1.00 0.00 H new ATOM 0 HD12 ILE A 97 8.115 2.985 6.033 1.00 0.00 H new ATOM 0 HD13 ILE A 97 8.031 2.771 4.268 1.00 0.00 H new ATOM 494 N ASP A 98 8.701 -2.848 4.808 1.00 0.00 N ATOM 495 CA ASP A 98 9.823 -3.733 4.730 1.00 0.00 C ATOM 496 C ASP A 98 10.646 -3.291 3.551 1.00 0.00 C ATOM 497 O ASP A 98 10.313 -3.590 2.408 1.00 0.00 O ATOM 498 CB ASP A 98 9.393 -5.181 4.548 1.00 0.00 C ATOM 499 CG ASP A 98 10.567 -6.139 4.594 1.00 0.00 C ATOM 500 OD1 ASP A 98 11.312 -6.238 3.614 1.00 0.00 O ATOM 501 OD2 ASP A 98 10.764 -6.808 5.629 1.00 0.00 O ATOM 0 H ASP A 98 8.125 -2.833 3.967 1.00 0.00 H new ATOM 0 HA ASP A 98 10.392 -3.690 5.659 1.00 0.00 H new ATOM 0 HB2 ASP A 98 8.679 -5.447 5.328 1.00 0.00 H new ATOM 0 HB3 ASP A 98 8.877 -5.287 3.594 1.00 0.00 H new ATOM 506 N GLU A 99 11.670 -2.514 3.819 1.00 0.00 N ATOM 507 CA GLU A 99 12.520 -1.951 2.770 1.00 0.00 C ATOM 508 C GLU A 99 13.304 -3.010 1.987 1.00 0.00 C ATOM 509 O GLU A 99 13.675 -2.783 0.823 1.00 0.00 O ATOM 510 CB GLU A 99 13.483 -0.928 3.344 1.00 0.00 C ATOM 511 CG GLU A 99 14.384 -1.467 4.445 1.00 0.00 C ATOM 512 CD GLU A 99 15.447 -0.487 4.858 1.00 0.00 C ATOM 513 OE1 GLU A 99 15.183 0.359 5.735 1.00 0.00 O ATOM 514 OE2 GLU A 99 16.572 -0.566 4.322 1.00 0.00 O ATOM 0 H GLU A 99 11.945 -2.249 4.765 1.00 0.00 H new ATOM 0 HA GLU A 99 11.841 -1.468 2.067 1.00 0.00 H new ATOM 0 HB2 GLU A 99 14.106 -0.540 2.538 1.00 0.00 H new ATOM 0 HB3 GLU A 99 12.911 -0.088 3.737 1.00 0.00 H new ATOM 0 HG2 GLU A 99 13.776 -1.724 5.313 1.00 0.00 H new ATOM 0 HG3 GLU A 99 14.857 -2.387 4.103 1.00 0.00 H new ATOM 521 N GLU A 100 13.537 -4.157 2.611 1.00 0.00 N ATOM 522 CA GLU A 100 14.310 -5.223 2.003 1.00 0.00 C ATOM 523 C GLU A 100 13.535 -5.805 0.835 1.00 0.00 C ATOM 524 O GLU A 100 14.071 -5.987 -0.264 1.00 0.00 O ATOM 525 CB GLU A 100 14.630 -6.300 3.045 1.00 0.00 C ATOM 526 CG GLU A 100 15.545 -7.411 2.548 1.00 0.00 C ATOM 527 CD GLU A 100 16.882 -6.894 2.077 1.00 0.00 C ATOM 528 OE1 GLU A 100 17.687 -6.450 2.910 1.00 0.00 O ATOM 529 OE2 GLU A 100 17.160 -6.934 0.858 1.00 0.00 O ATOM 0 H GLU A 100 13.196 -4.371 3.548 1.00 0.00 H new ATOM 0 HA GLU A 100 15.254 -4.826 1.630 1.00 0.00 H new ATOM 0 HB2 GLU A 100 15.094 -5.824 3.909 1.00 0.00 H new ATOM 0 HB3 GLU A 100 13.695 -6.743 3.389 1.00 0.00 H new ATOM 0 HG2 GLU A 100 15.701 -8.134 3.349 1.00 0.00 H new ATOM 0 HG3 GLU A 100 15.056 -7.941 1.731 1.00 0.00 H new ATOM 536 N ASN A 101 12.273 -6.050 1.064 1.00 0.00 N ATOM 537 CA ASN A 101 11.398 -6.572 0.033 1.00 0.00 C ATOM 538 C ASN A 101 10.808 -5.450 -0.769 1.00 0.00 C ATOM 539 O ASN A 101 10.305 -5.660 -1.869 1.00 0.00 O ATOM 540 CB ASN A 101 10.277 -7.427 0.634 1.00 0.00 C ATOM 541 CG ASN A 101 10.774 -8.720 1.230 1.00 0.00 C ATOM 542 OD1 ASN A 101 10.775 -9.766 0.577 1.00 0.00 O ATOM 543 ND2 ASN A 101 11.210 -8.668 2.450 1.00 0.00 N ATOM 0 H ASN A 101 11.818 -5.896 1.964 1.00 0.00 H new ATOM 0 HA ASN A 101 11.997 -7.205 -0.621 1.00 0.00 H new ATOM 0 HB2 ASN A 101 9.763 -6.852 1.405 1.00 0.00 H new ATOM 0 HB3 ASN A 101 9.543 -7.649 -0.140 1.00 0.00 H new ATOM 0 HD21 ASN A 101 11.569 -9.510 2.900 1.00 0.00 H new ATOM 0 HD22 ASN A 101 11.194 -7.785 2.960 1.00 0.00 H new ATOM 550 N GLY A 102 10.911 -4.251 -0.239 1.00 0.00 N ATOM 551 CA GLY A 102 10.310 -3.105 -0.870 1.00 0.00 C ATOM 552 C GLY A 102 8.804 -3.209 -0.818 1.00 0.00 C ATOM 553 O GLY A 102 8.106 -2.892 -1.785 1.00 0.00 O ATOM 0 H GLY A 102 11.407 -4.048 0.629 1.00 0.00 H new ATOM 0 HA2 GLY A 102 10.636 -2.193 -0.370 1.00 0.00 H new ATOM 0 HA3 GLY A 102 10.641 -3.036 -1.906 1.00 0.00 H new ATOM 557 N THR A 103 8.303 -3.663 0.300 1.00 0.00 N ATOM 558 CA THR A 103 6.904 -3.871 0.482 1.00 0.00 C ATOM 559 C THR A 103 6.436 -3.114 1.687 1.00 0.00 C ATOM 560 O THR A 103 7.238 -2.742 2.545 1.00 0.00 O ATOM 561 CB THR A 103 6.580 -5.374 0.666 1.00 0.00 C ATOM 562 OG1 THR A 103 7.314 -5.893 1.788 1.00 0.00 O ATOM 563 CG2 THR A 103 6.939 -6.172 -0.580 1.00 0.00 C ATOM 0 H THR A 103 8.868 -3.900 1.116 1.00 0.00 H new ATOM 0 HA THR A 103 6.389 -3.513 -0.410 1.00 0.00 H new ATOM 0 HB THR A 103 5.509 -5.470 0.842 1.00 0.00 H new ATOM 0 HG1 THR A 103 7.106 -6.844 1.903 1.00 0.00 H new ATOM 0 HG21 THR A 103 6.700 -7.223 -0.420 1.00 0.00 H new ATOM 0 HG22 THR A 103 6.369 -5.796 -1.430 1.00 0.00 H new ATOM 0 HG23 THR A 103 8.005 -6.069 -0.783 1.00 0.00 H new ATOM 571 N ALA A 104 5.177 -2.839 1.733 1.00 0.00 N ATOM 572 CA ALA A 104 4.600 -2.216 2.870 1.00 0.00 C ATOM 573 C ALA A 104 3.254 -2.822 3.175 1.00 0.00 C ATOM 574 O ALA A 104 2.488 -3.182 2.267 1.00 0.00 O ATOM 575 CB ALA A 104 4.489 -0.722 2.670 1.00 0.00 C ATOM 0 H ALA A 104 4.519 -3.041 0.980 1.00 0.00 H new ATOM 0 HA ALA A 104 5.254 -2.388 3.725 1.00 0.00 H new ATOM 0 HB1 ALA A 104 4.044 -0.268 3.556 1.00 0.00 H new ATOM 0 HB2 ALA A 104 5.482 -0.302 2.507 1.00 0.00 H new ATOM 0 HB3 ALA A 104 3.861 -0.517 1.803 1.00 0.00 H new ATOM 581 N ALA A 105 2.994 -2.975 4.429 1.00 0.00 N ATOM 582 CA ALA A 105 1.746 -3.455 4.898 1.00 0.00 C ATOM 583 C ALA A 105 0.852 -2.284 5.057 1.00 0.00 C ATOM 584 O ALA A 105 1.168 -1.342 5.786 1.00 0.00 O ATOM 585 CB ALA A 105 1.903 -4.185 6.203 1.00 0.00 C ATOM 0 H ALA A 105 3.661 -2.764 5.171 1.00 0.00 H new ATOM 0 HA ALA A 105 1.324 -4.165 4.187 1.00 0.00 H new ATOM 0 HB1 ALA A 105 0.930 -4.542 6.539 1.00 0.00 H new ATOM 0 HB2 ALA A 105 2.574 -5.033 6.067 1.00 0.00 H new ATOM 0 HB3 ALA A 105 2.319 -3.509 6.950 1.00 0.00 H new ATOM 591 N ILE A 106 -0.222 -2.315 4.375 1.00 0.00 N ATOM 592 CA ILE A 106 -1.124 -1.213 4.347 1.00 0.00 C ATOM 593 C ILE A 106 -2.515 -1.643 4.746 1.00 0.00 C ATOM 594 O ILE A 106 -2.876 -2.808 4.610 1.00 0.00 O ATOM 595 CB ILE A 106 -1.116 -0.510 2.945 1.00 0.00 C ATOM 596 CG1 ILE A 106 -1.381 -1.491 1.802 1.00 0.00 C ATOM 597 CG2 ILE A 106 0.178 0.236 2.698 1.00 0.00 C ATOM 598 CD1 ILE A 106 -2.832 -1.768 1.542 1.00 0.00 C ATOM 0 H ILE A 106 -0.514 -3.112 3.809 1.00 0.00 H new ATOM 0 HA ILE A 106 -0.784 -0.480 5.079 1.00 0.00 H new ATOM 0 HB ILE A 106 -1.933 0.211 2.965 1.00 0.00 H new ATOM 0 HG12 ILE A 106 -0.931 -1.097 0.891 1.00 0.00 H new ATOM 0 HG13 ILE A 106 -0.879 -2.432 2.025 1.00 0.00 H new ATOM 0 HG21 ILE A 106 0.144 0.709 1.717 1.00 0.00 H new ATOM 0 HG22 ILE A 106 0.310 1.000 3.464 1.00 0.00 H new ATOM 0 HG23 ILE A 106 1.014 -0.463 2.735 1.00 0.00 H new ATOM 0 HD11 ILE A 106 -2.926 -2.473 0.716 1.00 0.00 H new ATOM 0 HD12 ILE A 106 -3.287 -2.194 2.436 1.00 0.00 H new ATOM 0 HD13 ILE A 106 -3.339 -0.838 1.285 1.00 0.00 H new ATOM 610 N THR A 107 -3.260 -0.728 5.263 1.00 0.00 N ATOM 611 CA THR A 107 -4.622 -0.961 5.658 1.00 0.00 C ATOM 612 C THR A 107 -5.544 -0.031 4.891 1.00 0.00 C ATOM 613 O THR A 107 -5.393 1.189 4.945 1.00 0.00 O ATOM 614 CB THR A 107 -4.779 -0.759 7.175 1.00 0.00 C ATOM 615 OG1 THR A 107 -3.876 -1.649 7.826 1.00 0.00 O ATOM 616 CG2 THR A 107 -6.202 -1.058 7.645 1.00 0.00 C ATOM 0 H THR A 107 -2.940 0.226 5.430 1.00 0.00 H new ATOM 0 HA THR A 107 -4.893 -1.991 5.424 1.00 0.00 H new ATOM 0 HB THR A 107 -4.565 0.282 7.418 1.00 0.00 H new ATOM 0 HG1 THR A 107 -3.953 -1.541 8.797 1.00 0.00 H new ATOM 0 HG21 THR A 107 -6.270 -0.903 8.722 1.00 0.00 H new ATOM 0 HG22 THR A 107 -6.900 -0.392 7.138 1.00 0.00 H new ATOM 0 HG23 THR A 107 -6.453 -2.093 7.411 1.00 0.00 H new ATOM 624 N PHE A 108 -6.458 -0.613 4.150 1.00 0.00 N ATOM 625 CA PHE A 108 -7.401 0.124 3.356 1.00 0.00 C ATOM 626 C PHE A 108 -8.383 0.835 4.264 1.00 0.00 C ATOM 627 O PHE A 108 -9.150 0.190 5.004 1.00 0.00 O ATOM 628 CB PHE A 108 -8.139 -0.816 2.410 1.00 0.00 C ATOM 629 CG PHE A 108 -7.252 -1.521 1.418 1.00 0.00 C ATOM 630 CD1 PHE A 108 -6.874 -0.885 0.248 1.00 0.00 C ATOM 631 CD2 PHE A 108 -6.822 -2.826 1.636 1.00 0.00 C ATOM 632 CE1 PHE A 108 -6.085 -1.523 -0.683 1.00 0.00 C ATOM 633 CE2 PHE A 108 -6.026 -3.469 0.710 1.00 0.00 C ATOM 634 CZ PHE A 108 -5.660 -2.814 -0.456 1.00 0.00 C ATOM 0 H PHE A 108 -6.565 -1.625 4.084 1.00 0.00 H new ATOM 0 HA PHE A 108 -6.867 0.864 2.760 1.00 0.00 H new ATOM 0 HB2 PHE A 108 -8.670 -1.563 3.000 1.00 0.00 H new ATOM 0 HB3 PHE A 108 -8.892 -0.246 1.865 1.00 0.00 H new ATOM 0 HD1 PHE A 108 -7.203 0.127 0.063 1.00 0.00 H new ATOM 0 HD2 PHE A 108 -7.114 -3.341 2.539 1.00 0.00 H new ATOM 0 HE1 PHE A 108 -5.799 -1.012 -1.591 1.00 0.00 H new ATOM 0 HE2 PHE A 108 -5.689 -4.479 0.893 1.00 0.00 H new ATOM 0 HZ PHE A 108 -5.042 -3.315 -1.186 1.00 0.00 H new ATOM 644 N ALA A 109 -8.369 2.143 4.183 1.00 0.00 N ATOM 645 CA ALA A 109 -9.167 2.994 5.042 1.00 0.00 C ATOM 646 C ALA A 109 -10.644 2.809 4.766 1.00 0.00 C ATOM 647 O ALA A 109 -11.066 2.750 3.602 1.00 0.00 O ATOM 648 CB ALA A 109 -8.762 4.450 4.862 1.00 0.00 C ATOM 0 H ALA A 109 -7.797 2.656 3.512 1.00 0.00 H new ATOM 0 HA ALA A 109 -8.983 2.708 6.078 1.00 0.00 H new ATOM 0 HB1 ALA A 109 -9.369 5.080 5.513 1.00 0.00 H new ATOM 0 HB2 ALA A 109 -7.710 4.569 5.120 1.00 0.00 H new ATOM 0 HB3 ALA A 109 -8.917 4.745 3.824 1.00 0.00 H new ATOM 654 N GLY A 110 -11.413 2.657 5.808 1.00 0.00 N ATOM 655 CA GLY A 110 -12.829 2.500 5.660 1.00 0.00 C ATOM 656 C GLY A 110 -13.240 1.057 5.711 1.00 0.00 C ATOM 657 O GLY A 110 -14.234 0.708 6.341 1.00 0.00 O ATOM 0 H GLY A 110 -11.079 2.639 6.772 1.00 0.00 H new ATOM 0 HA2 GLY A 110 -13.340 3.051 6.449 1.00 0.00 H new ATOM 0 HA3 GLY A 110 -13.145 2.934 4.712 1.00 0.00 H new ATOM 661 N TYR A 111 -12.489 0.216 5.045 1.00 0.00 N ATOM 662 CA TYR A 111 -12.790 -1.195 5.042 1.00 0.00 C ATOM 663 C TYR A 111 -12.127 -1.877 6.223 1.00 0.00 C ATOM 664 O TYR A 111 -12.731 -2.706 6.890 1.00 0.00 O ATOM 665 CB TYR A 111 -12.320 -1.837 3.748 1.00 0.00 C ATOM 666 CG TYR A 111 -12.764 -1.097 2.522 1.00 0.00 C ATOM 667 CD1 TYR A 111 -14.041 -1.251 2.013 1.00 0.00 C ATOM 668 CD2 TYR A 111 -11.894 -0.243 1.871 1.00 0.00 C ATOM 669 CE1 TYR A 111 -14.437 -0.572 0.886 1.00 0.00 C ATOM 670 CE2 TYR A 111 -12.274 0.441 0.748 1.00 0.00 C ATOM 671 CZ TYR A 111 -13.547 0.278 0.253 1.00 0.00 C ATOM 672 OH TYR A 111 -13.933 0.956 -0.886 1.00 0.00 O ATOM 0 H TYR A 111 -11.668 0.481 4.500 1.00 0.00 H new ATOM 0 HA TYR A 111 -13.870 -1.314 5.122 1.00 0.00 H new ATOM 0 HB2 TYR A 111 -11.232 -1.895 3.754 1.00 0.00 H new ATOM 0 HB3 TYR A 111 -12.694 -2.860 3.702 1.00 0.00 H new ATOM 0 HD1 TYR A 111 -14.736 -1.913 2.508 1.00 0.00 H new ATOM 0 HD2 TYR A 111 -10.894 -0.113 2.256 1.00 0.00 H new ATOM 0 HE1 TYR A 111 -15.436 -0.701 0.497 1.00 0.00 H new ATOM 0 HE2 TYR A 111 -11.579 1.104 0.254 1.00 0.00 H new ATOM 0 HH TYR A 111 -13.268 0.815 -1.592 1.00 0.00 H new ATOM 682 N GLY A 112 -10.885 -1.531 6.477 1.00 0.00 N ATOM 683 CA GLY A 112 -10.173 -2.137 7.574 1.00 0.00 C ATOM 684 C GLY A 112 -9.343 -3.320 7.130 1.00 0.00 C ATOM 685 O GLY A 112 -8.725 -3.994 7.952 1.00 0.00 O ATOM 0 H GLY A 112 -10.354 -0.841 5.945 1.00 0.00 H new ATOM 0 HA2 GLY A 112 -9.525 -1.394 8.039 1.00 0.00 H new ATOM 0 HA3 GLY A 112 -10.885 -2.459 8.334 1.00 0.00 H new ATOM 689 N ASN A 113 -9.326 -3.579 5.831 1.00 0.00 N ATOM 690 CA ASN A 113 -8.531 -4.677 5.288 1.00 0.00 C ATOM 691 C ASN A 113 -7.100 -4.285 5.221 1.00 0.00 C ATOM 692 O ASN A 113 -6.782 -3.117 5.062 1.00 0.00 O ATOM 693 CB ASN A 113 -8.966 -5.124 3.889 1.00 0.00 C ATOM 694 CG ASN A 113 -10.267 -5.875 3.842 1.00 0.00 C ATOM 695 OD1 ASN A 113 -11.168 -5.639 4.625 1.00 0.00 O ATOM 696 ND2 ASN A 113 -10.373 -6.784 2.916 1.00 0.00 N ATOM 0 H ASN A 113 -9.850 -3.049 5.134 1.00 0.00 H new ATOM 0 HA ASN A 113 -8.687 -5.515 5.967 1.00 0.00 H new ATOM 0 HB2 ASN A 113 -9.048 -4.244 3.251 1.00 0.00 H new ATOM 0 HB3 ASN A 113 -8.184 -5.754 3.465 1.00 0.00 H new ATOM 0 HD21 ASN A 113 -11.233 -7.326 2.829 1.00 0.00 H new ATOM 0 HD22 ASN A 113 -9.596 -6.954 2.277 1.00 0.00 H new ATOM 703 N ALA A 114 -6.249 -5.237 5.295 1.00 0.00 N ATOM 704 CA ALA A 114 -4.848 -4.990 5.285 1.00 0.00 C ATOM 705 C ALA A 114 -4.164 -6.046 4.482 1.00 0.00 C ATOM 706 O ALA A 114 -4.596 -7.207 4.488 1.00 0.00 O ATOM 707 CB ALA A 114 -4.310 -4.957 6.700 1.00 0.00 C ATOM 0 H ALA A 114 -6.502 -6.223 5.365 1.00 0.00 H new ATOM 0 HA ALA A 114 -4.655 -4.019 4.829 1.00 0.00 H new ATOM 0 HB1 ALA A 114 -3.237 -4.767 6.677 1.00 0.00 H new ATOM 0 HB2 ALA A 114 -4.807 -4.165 7.260 1.00 0.00 H new ATOM 0 HB3 ALA A 114 -4.499 -5.916 7.183 1.00 0.00 H new ATOM 713 N GLU A 115 -3.143 -5.652 3.772 1.00 0.00 N ATOM 714 CA GLU A 115 -2.377 -6.555 2.964 1.00 0.00 C ATOM 715 C GLU A 115 -0.957 -6.035 2.852 1.00 0.00 C ATOM 716 O GLU A 115 -0.704 -4.837 3.094 1.00 0.00 O ATOM 717 CB GLU A 115 -2.989 -6.718 1.552 1.00 0.00 C ATOM 718 CG GLU A 115 -2.995 -5.466 0.692 1.00 0.00 C ATOM 719 CD GLU A 115 -3.308 -5.792 -0.773 1.00 0.00 C ATOM 720 OE1 GLU A 115 -4.495 -5.937 -1.146 1.00 0.00 O ATOM 721 OE2 GLU A 115 -2.344 -5.951 -1.563 1.00 0.00 O ATOM 0 H GLU A 115 -2.818 -4.686 3.739 1.00 0.00 H new ATOM 0 HA GLU A 115 -2.385 -7.535 3.441 1.00 0.00 H new ATOM 0 HB2 GLU A 115 -2.439 -7.497 1.025 1.00 0.00 H new ATOM 0 HB3 GLU A 115 -4.015 -7.069 1.658 1.00 0.00 H new ATOM 0 HG2 GLU A 115 -3.735 -4.763 1.076 1.00 0.00 H new ATOM 0 HG3 GLU A 115 -2.025 -4.974 0.757 1.00 0.00 H new ATOM 728 N VAL A 116 -0.038 -6.907 2.526 1.00 0.00 N ATOM 729 CA VAL A 116 1.326 -6.512 2.299 1.00 0.00 C ATOM 730 C VAL A 116 1.500 -6.363 0.806 1.00 0.00 C ATOM 731 O VAL A 116 1.392 -7.342 0.061 1.00 0.00 O ATOM 732 CB VAL A 116 2.344 -7.545 2.855 1.00 0.00 C ATOM 733 CG1 VAL A 116 3.776 -7.085 2.616 1.00 0.00 C ATOM 734 CG2 VAL A 116 2.109 -7.782 4.337 1.00 0.00 C ATOM 0 H VAL A 116 -0.214 -7.905 2.411 1.00 0.00 H new ATOM 0 HA VAL A 116 1.524 -5.577 2.824 1.00 0.00 H new ATOM 0 HB VAL A 116 2.193 -8.484 2.322 1.00 0.00 H new ATOM 0 HG11 VAL A 116 4.468 -7.827 3.015 1.00 0.00 H new ATOM 0 HG12 VAL A 116 3.947 -6.968 1.546 1.00 0.00 H new ATOM 0 HG13 VAL A 116 3.940 -6.130 3.116 1.00 0.00 H new ATOM 0 HG21 VAL A 116 2.832 -8.509 4.708 1.00 0.00 H new ATOM 0 HG22 VAL A 116 2.227 -6.844 4.879 1.00 0.00 H new ATOM 0 HG23 VAL A 116 1.100 -8.164 4.489 1.00 0.00 H new ATOM 744 N THR A 117 1.731 -5.171 0.377 1.00 0.00 N ATOM 745 CA THR A 117 1.809 -4.868 -1.018 1.00 0.00 C ATOM 746 C THR A 117 3.112 -4.106 -1.292 1.00 0.00 C ATOM 747 O THR A 117 3.577 -3.338 -0.443 1.00 0.00 O ATOM 748 CB THR A 117 0.541 -4.070 -1.482 1.00 0.00 C ATOM 749 OG1 THR A 117 0.473 -3.971 -2.912 1.00 0.00 O ATOM 750 CG2 THR A 117 0.508 -2.681 -0.882 1.00 0.00 C ATOM 0 H THR A 117 1.873 -4.367 0.988 1.00 0.00 H new ATOM 0 HA THR A 117 1.825 -5.789 -1.600 1.00 0.00 H new ATOM 0 HB THR A 117 -0.324 -4.629 -1.126 1.00 0.00 H new ATOM 0 HG1 THR A 117 -0.329 -3.470 -3.167 1.00 0.00 H new ATOM 0 HG21 THR A 117 -0.384 -2.157 -1.225 1.00 0.00 H new ATOM 0 HG22 THR A 117 0.489 -2.755 0.205 1.00 0.00 H new ATOM 0 HG23 THR A 117 1.395 -2.129 -1.193 1.00 0.00 H new ATOM 758 N PRO A 118 3.775 -4.385 -2.416 1.00 0.00 N ATOM 759 CA PRO A 118 5.025 -3.739 -2.762 1.00 0.00 C ATOM 760 C PRO A 118 4.839 -2.238 -2.941 1.00 0.00 C ATOM 761 O PRO A 118 3.777 -1.786 -3.372 1.00 0.00 O ATOM 762 CB PRO A 118 5.415 -4.391 -4.086 1.00 0.00 C ATOM 763 CG PRO A 118 4.138 -4.874 -4.645 1.00 0.00 C ATOM 764 CD PRO A 118 3.317 -5.288 -3.471 1.00 0.00 C ATOM 0 HA PRO A 118 5.783 -3.856 -1.987 1.00 0.00 H new ATOM 0 HB2 PRO A 118 5.897 -3.677 -4.754 1.00 0.00 H new ATOM 0 HB3 PRO A 118 6.118 -5.210 -3.934 1.00 0.00 H new ATOM 0 HG2 PRO A 118 3.639 -4.091 -5.216 1.00 0.00 H new ATOM 0 HG3 PRO A 118 4.299 -5.710 -5.325 1.00 0.00 H new ATOM 0 HD2 PRO A 118 2.250 -5.175 -3.664 1.00 0.00 H new ATOM 0 HD3 PRO A 118 3.485 -6.333 -3.209 1.00 0.00 H new ATOM 772 N LEU A 119 5.863 -1.482 -2.607 1.00 0.00 N ATOM 773 CA LEU A 119 5.869 -0.010 -2.735 1.00 0.00 C ATOM 774 C LEU A 119 5.521 0.433 -4.158 1.00 0.00 C ATOM 775 O LEU A 119 5.020 1.529 -4.364 1.00 0.00 O ATOM 776 CB LEU A 119 7.227 0.576 -2.335 1.00 0.00 C ATOM 777 CG LEU A 119 7.785 0.148 -0.974 1.00 0.00 C ATOM 778 CD1 LEU A 119 9.087 0.858 -0.692 1.00 0.00 C ATOM 779 CD2 LEU A 119 6.787 0.396 0.141 1.00 0.00 C ATOM 0 H LEU A 119 6.733 -1.861 -2.233 1.00 0.00 H new ATOM 0 HA LEU A 119 5.105 0.368 -2.056 1.00 0.00 H new ATOM 0 HB2 LEU A 119 7.954 0.306 -3.101 1.00 0.00 H new ATOM 0 HB3 LEU A 119 7.145 1.663 -2.343 1.00 0.00 H new ATOM 0 HG LEU A 119 7.973 -0.925 -1.013 1.00 0.00 H new ATOM 0 HD11 LEU A 119 9.470 0.543 0.279 1.00 0.00 H new ATOM 0 HD12 LEU A 119 9.812 0.609 -1.467 1.00 0.00 H new ATOM 0 HD13 LEU A 119 8.920 1.935 -0.684 1.00 0.00 H new ATOM 0 HD21 LEU A 119 7.217 0.080 1.091 1.00 0.00 H new ATOM 0 HD22 LEU A 119 6.548 1.459 0.186 1.00 0.00 H new ATOM 0 HD23 LEU A 119 5.877 -0.172 -0.052 1.00 0.00 H new ATOM 791 N LEU A 120 5.798 -0.442 -5.128 1.00 0.00 N ATOM 792 CA LEU A 120 5.504 -0.182 -6.534 1.00 0.00 C ATOM 793 C LEU A 120 3.986 -0.068 -6.752 1.00 0.00 C ATOM 794 O LEU A 120 3.518 0.616 -7.668 1.00 0.00 O ATOM 795 CB LEU A 120 6.140 -1.295 -7.431 1.00 0.00 C ATOM 796 CG LEU A 120 5.463 -2.682 -7.490 1.00 0.00 C ATOM 797 CD1 LEU A 120 4.364 -2.707 -8.536 1.00 0.00 C ATOM 798 CD2 LEU A 120 6.478 -3.778 -7.761 1.00 0.00 C ATOM 0 H LEU A 120 6.232 -1.349 -4.958 1.00 0.00 H new ATOM 0 HA LEU A 120 5.947 0.771 -6.824 1.00 0.00 H new ATOM 0 HB2 LEU A 120 6.191 -0.909 -8.449 1.00 0.00 H new ATOM 0 HB3 LEU A 120 7.166 -1.443 -7.095 1.00 0.00 H new ATOM 0 HG LEU A 120 5.013 -2.870 -6.515 1.00 0.00 H new ATOM 0 HD11 LEU A 120 3.904 -3.695 -8.557 1.00 0.00 H new ATOM 0 HD12 LEU A 120 3.609 -1.960 -8.289 1.00 0.00 H new ATOM 0 HD13 LEU A 120 4.788 -2.484 -9.515 1.00 0.00 H new ATOM 0 HD21 LEU A 120 5.971 -4.742 -7.797 1.00 0.00 H new ATOM 0 HD22 LEU A 120 6.970 -3.591 -8.716 1.00 0.00 H new ATOM 0 HD23 LEU A 120 7.223 -3.789 -6.965 1.00 0.00 H new ATOM 810 N ASN A 121 3.226 -0.717 -5.874 1.00 0.00 N ATOM 811 CA ASN A 121 1.773 -0.732 -5.966 1.00 0.00 C ATOM 812 C ASN A 121 1.179 0.412 -5.215 1.00 0.00 C ATOM 813 O ASN A 121 -0.002 0.725 -5.368 1.00 0.00 O ATOM 814 CB ASN A 121 1.192 -2.050 -5.454 1.00 0.00 C ATOM 815 CG ASN A 121 1.259 -3.165 -6.463 1.00 0.00 C ATOM 816 OD1 ASN A 121 1.249 -2.937 -7.670 1.00 0.00 O ATOM 817 ND2 ASN A 121 1.273 -4.371 -5.991 1.00 0.00 N ATOM 0 H ASN A 121 3.599 -1.244 -5.084 1.00 0.00 H new ATOM 0 HA ASN A 121 1.516 -0.633 -7.021 1.00 0.00 H new ATOM 0 HB2 ASN A 121 1.730 -2.351 -4.555 1.00 0.00 H new ATOM 0 HB3 ASN A 121 0.153 -1.893 -5.166 1.00 0.00 H new ATOM 0 HD21 ASN A 121 1.276 -5.168 -6.628 1.00 0.00 H new ATOM 0 HD22 ASN A 121 1.281 -4.524 -4.983 1.00 0.00 H new ATOM 824 N LEU A 122 1.984 1.027 -4.397 1.00 0.00 N ATOM 825 CA LEU A 122 1.544 2.161 -3.639 1.00 0.00 C ATOM 826 C LEU A 122 1.688 3.414 -4.458 1.00 0.00 C ATOM 827 O LEU A 122 2.761 3.720 -4.990 1.00 0.00 O ATOM 828 CB LEU A 122 2.348 2.283 -2.351 1.00 0.00 C ATOM 829 CG LEU A 122 2.252 1.096 -1.409 1.00 0.00 C ATOM 830 CD1 LEU A 122 3.047 1.334 -0.153 1.00 0.00 C ATOM 831 CD2 LEU A 122 0.815 0.799 -1.071 1.00 0.00 C ATOM 0 H LEU A 122 2.955 0.759 -4.238 1.00 0.00 H new ATOM 0 HA LEU A 122 0.494 2.023 -3.382 1.00 0.00 H new ATOM 0 HB2 LEU A 122 3.396 2.436 -2.610 1.00 0.00 H new ATOM 0 HB3 LEU A 122 2.017 3.175 -1.819 1.00 0.00 H new ATOM 0 HG LEU A 122 2.675 0.231 -1.920 1.00 0.00 H new ATOM 0 HD11 LEU A 122 2.960 0.468 0.503 1.00 0.00 H new ATOM 0 HD12 LEU A 122 4.095 1.491 -0.410 1.00 0.00 H new ATOM 0 HD13 LEU A 122 2.663 2.216 0.359 1.00 0.00 H new ATOM 0 HD21 LEU A 122 0.769 -0.055 -0.395 1.00 0.00 H new ATOM 0 HD22 LEU A 122 0.368 1.668 -0.589 1.00 0.00 H new ATOM 0 HD23 LEU A 122 0.267 0.569 -1.984 1.00 0.00 H new ATOM 843 N LYS A 123 0.615 4.118 -4.568 1.00 0.00 N ATOM 844 CA LYS A 123 0.559 5.354 -5.288 1.00 0.00 C ATOM 845 C LYS A 123 0.255 6.460 -4.302 1.00 0.00 C ATOM 846 O LYS A 123 -0.372 6.198 -3.272 1.00 0.00 O ATOM 847 CB LYS A 123 -0.534 5.278 -6.370 1.00 0.00 C ATOM 848 CG LYS A 123 -0.405 4.064 -7.291 1.00 0.00 C ATOM 849 CD LYS A 123 0.945 4.029 -8.004 1.00 0.00 C ATOM 850 CE LYS A 123 1.115 2.760 -8.828 1.00 0.00 C ATOM 851 NZ LYS A 123 2.439 2.706 -9.488 1.00 0.00 N ATOM 0 H LYS A 123 -0.275 3.847 -4.150 1.00 0.00 H new ATOM 0 HA LYS A 123 1.510 5.552 -5.782 1.00 0.00 H new ATOM 0 HB2 LYS A 123 -1.510 5.254 -5.886 1.00 0.00 H new ATOM 0 HB3 LYS A 123 -0.500 6.185 -6.973 1.00 0.00 H new ATOM 0 HG2 LYS A 123 -0.531 3.152 -6.708 1.00 0.00 H new ATOM 0 HG3 LYS A 123 -1.205 4.083 -8.031 1.00 0.00 H new ATOM 0 HD2 LYS A 123 1.036 4.899 -8.654 1.00 0.00 H new ATOM 0 HD3 LYS A 123 1.747 4.095 -7.268 1.00 0.00 H new ATOM 0 HE2 LYS A 123 0.994 1.889 -8.183 1.00 0.00 H new ATOM 0 HE3 LYS A 123 0.330 2.709 -9.583 1.00 0.00 H new ATOM 0 HZ1 LYS A 123 2.320 2.422 -10.481 1.00 0.00 H new ATOM 0 HZ2 LYS A 123 2.886 3.644 -9.447 1.00 0.00 H new ATOM 0 HZ3 LYS A 123 3.042 2.014 -9.000 1.00 0.00 H new ATOM 865 N PRO A 124 0.697 7.689 -4.557 1.00 0.00 N ATOM 866 CA PRO A 124 0.380 8.810 -3.684 1.00 0.00 C ATOM 867 C PRO A 124 -1.103 9.172 -3.777 1.00 0.00 C ATOM 868 O PRO A 124 -1.754 8.907 -4.802 1.00 0.00 O ATOM 869 CB PRO A 124 1.255 9.951 -4.213 1.00 0.00 C ATOM 870 CG PRO A 124 1.554 9.586 -5.627 1.00 0.00 C ATOM 871 CD PRO A 124 1.546 8.085 -5.694 1.00 0.00 C ATOM 0 HA PRO A 124 0.569 8.589 -2.633 1.00 0.00 H new ATOM 0 HB2 PRO A 124 0.735 10.907 -4.154 1.00 0.00 H new ATOM 0 HB3 PRO A 124 2.170 10.050 -3.629 1.00 0.00 H new ATOM 0 HG2 PRO A 124 0.809 10.008 -6.302 1.00 0.00 H new ATOM 0 HG3 PRO A 124 2.522 9.982 -5.933 1.00 0.00 H new ATOM 0 HD2 PRO A 124 1.139 7.729 -6.640 1.00 0.00 H new ATOM 0 HD3 PRO A 124 2.552 7.675 -5.605 1.00 0.00 H new ATOM 879 N VAL A 125 -1.638 9.748 -2.724 1.00 0.00 N ATOM 880 CA VAL A 125 -3.024 10.138 -2.700 1.00 0.00 C ATOM 881 C VAL A 125 -3.178 11.458 -3.429 1.00 0.00 C ATOM 882 O VAL A 125 -2.951 12.539 -2.872 1.00 0.00 O ATOM 883 CB VAL A 125 -3.599 10.254 -1.257 1.00 0.00 C ATOM 884 CG1 VAL A 125 -5.071 10.660 -1.281 1.00 0.00 C ATOM 885 CG2 VAL A 125 -3.443 8.947 -0.513 1.00 0.00 C ATOM 0 H VAL A 125 -1.126 9.957 -1.867 1.00 0.00 H new ATOM 0 HA VAL A 125 -3.595 9.355 -3.198 1.00 0.00 H new ATOM 0 HB VAL A 125 -3.033 11.029 -0.739 1.00 0.00 H new ATOM 0 HG11 VAL A 125 -5.445 10.733 -0.260 1.00 0.00 H new ATOM 0 HG12 VAL A 125 -5.174 11.626 -1.775 1.00 0.00 H new ATOM 0 HG13 VAL A 125 -5.646 9.911 -1.825 1.00 0.00 H new ATOM 0 HG21 VAL A 125 -3.851 9.050 0.493 1.00 0.00 H new ATOM 0 HG22 VAL A 125 -3.979 8.160 -1.043 1.00 0.00 H new ATOM 0 HG23 VAL A 125 -2.386 8.688 -0.451 1.00 0.00 H new ATOM 895 N GLU A 126 -3.483 11.356 -4.676 1.00 0.00 N ATOM 896 CA GLU A 126 -3.667 12.490 -5.514 1.00 0.00 C ATOM 897 C GLU A 126 -5.154 12.728 -5.622 1.00 0.00 C ATOM 898 O GLU A 126 -5.885 11.907 -6.185 1.00 0.00 O ATOM 899 CB GLU A 126 -3.038 12.216 -6.883 1.00 0.00 C ATOM 900 CG GLU A 126 -1.569 11.808 -6.786 1.00 0.00 C ATOM 901 CD GLU A 126 -0.921 11.532 -8.119 1.00 0.00 C ATOM 902 OE1 GLU A 126 -1.147 10.454 -8.698 1.00 0.00 O ATOM 903 OE2 GLU A 126 -0.155 12.388 -8.613 1.00 0.00 O ATOM 0 H GLU A 126 -3.614 10.463 -5.152 1.00 0.00 H new ATOM 0 HA GLU A 126 -3.185 13.378 -5.106 1.00 0.00 H new ATOM 0 HB2 GLU A 126 -3.598 11.426 -7.384 1.00 0.00 H new ATOM 0 HB3 GLU A 126 -3.123 13.109 -7.502 1.00 0.00 H new ATOM 0 HG2 GLU A 126 -1.015 12.599 -6.281 1.00 0.00 H new ATOM 0 HG3 GLU A 126 -1.490 10.917 -6.164 1.00 0.00 H new ATOM 910 N GLU A 127 -5.614 13.819 -5.060 1.00 0.00 N ATOM 911 CA GLU A 127 -7.029 14.100 -4.987 1.00 0.00 C ATOM 912 C GLU A 127 -7.518 14.767 -6.258 1.00 0.00 C ATOM 913 O GLU A 127 -7.934 15.934 -6.273 1.00 0.00 O ATOM 914 CB GLU A 127 -7.376 14.919 -3.741 1.00 0.00 C ATOM 915 CG GLU A 127 -6.896 14.274 -2.451 1.00 0.00 C ATOM 916 CD GLU A 127 -7.410 14.961 -1.214 1.00 0.00 C ATOM 917 OE1 GLU A 127 -6.915 16.036 -0.855 1.00 0.00 O ATOM 918 OE2 GLU A 127 -8.312 14.414 -0.555 1.00 0.00 O ATOM 0 H GLU A 127 -5.021 14.536 -4.641 1.00 0.00 H new ATOM 0 HA GLU A 127 -7.554 13.149 -4.896 1.00 0.00 H new ATOM 0 HB2 GLU A 127 -6.934 15.911 -3.831 1.00 0.00 H new ATOM 0 HB3 GLU A 127 -8.456 15.055 -3.692 1.00 0.00 H new ATOM 0 HG2 GLU A 127 -7.211 13.231 -2.436 1.00 0.00 H new ATOM 0 HG3 GLU A 127 -5.806 14.279 -2.434 1.00 0.00 H new ATOM 925 N GLY A 128 -7.397 14.042 -7.314 1.00 0.00 N ATOM 926 CA GLY A 128 -7.841 14.474 -8.585 1.00 0.00 C ATOM 927 C GLY A 128 -6.931 13.967 -9.651 1.00 0.00 C ATOM 928 O GLY A 128 -5.989 14.676 -10.023 1.00 0.00 O ATOM 929 OXT GLY A 128 -7.103 12.816 -10.082 1.00 0.00 O ATOM 0 H GLY A 128 -6.977 13.112 -7.314 1.00 0.00 H new ATOM 0 HA2 GLY A 128 -8.855 14.118 -8.764 1.00 0.00 H new ATOM 0 HA3 GLY A 128 -7.876 15.563 -8.615 1.00 0.00 H new TER 933 GLY A 128 HETATM 934 C1 DA2 A1129 -9.861 -2.002 -0.775 1.00 0.00 C HETATM 935 C2 DA2 A1129 -10.198 -3.653 1.079 1.00 0.00 C HETATM 936 N DA2 A1129 -15.892 -4.761 3.960 1.00 0.00 N HETATM 937 CA DA2 A1129 -15.838 -4.781 2.513 1.00 0.00 C HETATM 938 CB DA2 A1129 -14.590 -5.520 2.031 1.00 0.00 C HETATM 939 CG DA2 A1129 -14.482 -5.588 0.520 1.00 0.00 C HETATM 940 CD DA2 A1129 -14.099 -4.255 -0.084 1.00 0.00 C HETATM 941 NE DA2 A1129 -12.712 -3.936 0.217 1.00 0.00 N HETATM 942 CZ DA2 A1129 -11.945 -3.095 -0.450 1.00 0.00 C HETATM 943 NH2 DA2 A1129 -12.392 -2.441 -1.488 1.00 0.00 N HETATM 944 NH1 DA2 A1129 -10.725 -2.917 -0.063 1.00 0.00 N HETATM 945 C DA2 A1129 -17.059 -5.496 2.031 1.00 0.00 C HETATM 946 O DA2 A1129 -17.860 -4.905 1.291 1.00 0.00 O HETATM 947 OXT DA2 A1129 -17.247 -6.642 2.426 1.00 0.00 O HETATM 0 HNH2 DA2 A1129 -12.208 -2.979 -2.335 1.00 0.00 H new HETATM 0 HCG2 DA2 A1129 -13.740 -6.337 0.243 1.00 0.00 H new HETATM 0 HCG1 DA2 A1129 -15.435 -5.914 0.103 1.00 0.00 H new HETATM 0 HCD2 DA2 A1129 -14.245 -4.284 -1.164 1.00 0.00 H new HETATM 0 HCD1 DA2 A1129 -14.750 -3.473 0.305 1.00 0.00 H new HETATM 0 HCB2 DA2 A1129 -13.705 -5.024 2.430 1.00 0.00 H new HETATM 0 HCB1 DA2 A1129 -14.597 -6.533 2.434 1.00 0.00 H new HETATM 0 HC23 DA2 A1129 -9.358 -4.269 0.759 1.00 0.00 H new HETATM 0 HC22 DA2 A1129 -9.862 -2.950 1.841 1.00 0.00 H new HETATM 0 HC21 DA2 A1129 -10.979 -4.291 1.492 1.00 0.00 H new HETATM 0 HC13 DA2 A1129 -9.510 -1.227 -0.093 1.00 0.00 H new HETATM 0 HC12 DA2 A1129 -9.006 -2.546 -1.176 1.00 0.00 H new HETATM 0 HC11 DA2 A1129 -10.414 -1.542 -1.594 1.00 0.00 H new HETATM 0 HNE DA2 A1129 -12.293 -4.407 1.019 1.00 0.00 H new HETATM 0 HN2 DA2 A1129 -16.669 -4.302 4.435 1.00 0.00 H new HETATM 0 HN1 DA2 A1129 -15.153 -5.206 4.504 1.00 0.00 H new HETATM 0 HCA DA2 A1129 -15.798 -3.763 2.125 1.00 0.00 H new