USER MOD reduce.3.24.130724 H: found=0, std=0, add=436, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 0 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 38 CYS SG : rot 125:sc= 0.124 USER MOD Set 1.2: A 42 CYS SG : rot 27:sc= 1.69 USER MOD Set 1.3: A 69 CYS SG : rot -150:sc= 0.357 USER MOD Set 1.4: A 72 CYS SG : rot -60:sc= -2.43 USER MOD Single : A 8 THR OG1 : rot -22:sc= 0.446 USER MOD Single : A 11 GLN :FLIP amide:sc=-0.00554 F(o=-0.79,f=-0.0055) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 SER OG : rot 74:sc= 1.24 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 61:sc= 0.889 USER MOD Single : A 46 HIS : no HD1:sc= -0.104 X(o=-0.1,f=-0.0021) USER MOD Single : A 51 ASN : amide:sc= -9.68! C(o=-9.7!,f=-14!) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 55 TYR OH : rot 180:sc= -0.667 USER MOD Single : A 57 ASN : amide:sc= -0.586 K(o=-0.59,f=-7.7!) USER MOD Single : A 59 SER OG : rot 180:sc= -0.305 USER MOD Single : A 70 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 53 N THR A 8 7.157 11.908 -12.836 1.00 0.00 N ATOM 54 CA THR A 8 6.898 12.118 -11.412 1.00 0.00 C ATOM 55 C THR A 8 5.863 11.142 -10.904 1.00 0.00 C ATOM 56 O THR A 8 6.110 10.354 -9.979 1.00 0.00 O ATOM 57 CB THR A 8 6.453 13.594 -11.144 1.00 0.00 C ATOM 58 OG1 THR A 8 5.711 14.100 -12.246 1.00 0.00 O ATOM 59 CG2 THR A 8 7.586 14.624 -10.936 1.00 0.00 C ATOM 0 HA THR A 8 7.825 11.938 -10.867 1.00 0.00 H new ATOM 0 HB THR A 8 5.887 13.504 -10.217 1.00 0.00 H new ATOM 0 HG1 THR A 8 5.921 13.579 -13.049 1.00 0.00 H new ATOM 0 HG21 THR A 8 7.154 15.609 -10.759 1.00 0.00 H new ATOM 0 HG22 THR A 8 8.189 14.333 -10.076 1.00 0.00 H new ATOM 0 HG23 THR A 8 8.215 14.658 -11.826 1.00 0.00 H new ATOM 60 N ASP A 9 4.556 11.150 -11.595 1.00 0.00 N ATOM 61 CA ASP A 9 3.453 10.288 -11.180 1.00 0.00 C ATOM 62 C ASP A 9 3.695 8.859 -11.605 1.00 0.00 C ATOM 63 O ASP A 9 3.385 7.895 -10.889 1.00 0.00 O ATOM 64 CB ASP A 9 2.109 10.835 -11.727 1.00 0.00 C ATOM 65 CG ASP A 9 1.112 11.376 -10.692 1.00 0.00 C ATOM 66 OD1 ASP A 9 1.453 11.822 -9.606 1.00 0.00 O ATOM 67 OD2 ASP A 9 -0.183 11.327 -11.128 1.00 0.00 O ATOM 0 H ASP A 9 4.342 11.748 -12.393 1.00 0.00 H new ATOM 0 HA ASP A 9 3.395 10.292 -10.092 1.00 0.00 H new ATOM 0 HB2 ASP A 9 2.330 11.633 -12.436 1.00 0.00 H new ATOM 0 HB3 ASP A 9 1.620 10.038 -12.286 1.00 0.00 H new ATOM 68 N ASP A 10 4.301 8.669 -12.943 1.00 0.00 N ATOM 69 CA ASP A 10 4.456 7.345 -13.537 1.00 0.00 C ATOM 70 C ASP A 10 5.675 6.644 -12.985 1.00 0.00 C ATOM 71 O ASP A 10 5.717 5.411 -12.869 1.00 0.00 O ATOM 72 CB ASP A 10 4.492 7.445 -15.084 1.00 0.00 C ATOM 73 CG ASP A 10 3.365 6.732 -15.848 1.00 0.00 C ATOM 74 OD1 ASP A 10 2.749 5.781 -15.390 1.00 0.00 O ATOM 75 OD2 ASP A 10 3.118 7.291 -17.071 1.00 0.00 O ATOM 0 H ASP A 10 4.643 9.433 -13.526 1.00 0.00 H new ATOM 0 HA ASP A 10 3.591 6.739 -13.268 1.00 0.00 H new ATOM 0 HB2 ASP A 10 4.474 8.500 -15.357 1.00 0.00 H new ATOM 0 HB3 ASP A 10 5.444 7.043 -15.429 1.00 0.00 H new ATOM 76 N GLN A 11 6.798 7.505 -12.554 1.00 0.00 N ATOM 77 CA GLN A 11 7.962 6.970 -11.852 1.00 0.00 C ATOM 78 C GLN A 11 7.586 6.509 -10.462 1.00 0.00 C ATOM 79 O GLN A 11 7.956 5.421 -10.000 1.00 0.00 O ATOM 80 CB GLN A 11 9.048 8.066 -11.793 1.00 0.00 C ATOM 81 CG GLN A 11 9.739 8.427 -13.150 1.00 0.00 C ATOM 82 CD GLN A 11 11.043 7.717 -13.535 1.00 0.00 C ATOM 83 OE1 GLN A 11 11.783 7.164 -12.608 1.00 0.00 O flip ATOM 84 NE2 GLN A 11 11.397 7.635 -14.700 1.00 0.00 N flip ATOM 0 H GLN A 11 6.834 8.512 -12.715 1.00 0.00 H new ATOM 0 HA GLN A 11 8.347 6.103 -12.388 1.00 0.00 H new ATOM 0 HB2 GLN A 11 8.599 8.972 -11.385 1.00 0.00 H new ATOM 0 HB3 GLN A 11 9.818 7.748 -11.090 1.00 0.00 H new ATOM 0 HG2 GLN A 11 9.017 8.243 -13.946 1.00 0.00 H new ATOM 0 HG3 GLN A 11 9.938 9.499 -13.142 1.00 0.00 H new ATOM 0 HE21 GLN A 11 10.833 8.060 -15.436 1.00 0.00 H new ATOM 0 HE22 GLN A 11 12.257 7.141 -14.938 1.00 0.00 H new ATOM 85 N ARG A 12 6.765 7.451 -9.671 1.00 0.00 N ATOM 86 CA ARG A 12 6.259 7.161 -8.337 1.00 0.00 C ATOM 87 C ARG A 12 5.737 5.751 -8.194 1.00 0.00 C ATOM 88 O ARG A 12 6.292 4.866 -7.508 1.00 0.00 O ATOM 89 CB ARG A 12 5.098 8.170 -8.039 1.00 0.00 C ATOM 90 CG ARG A 12 5.488 9.518 -7.389 1.00 0.00 C ATOM 91 CD ARG A 12 6.631 9.410 -6.373 1.00 0.00 C ATOM 92 NE ARG A 12 7.859 9.966 -6.998 1.00 0.00 N ATOM 93 CZ ARG A 12 8.014 11.218 -7.406 1.00 0.00 C ATOM 94 NH1 ARG A 12 7.103 12.141 -7.307 1.00 0.00 N ATOM 95 NH2 ARG A 12 9.143 11.534 -7.935 1.00 0.00 N ATOM 0 H ARG A 12 6.498 8.374 -10.013 1.00 0.00 H new ATOM 0 HA ARG A 12 7.084 7.262 -7.632 1.00 0.00 H new ATOM 0 HB2 ARG A 12 4.585 8.382 -8.977 1.00 0.00 H new ATOM 0 HB3 ARG A 12 4.378 7.675 -7.387 1.00 0.00 H new ATOM 0 HG2 ARG A 12 5.777 10.218 -8.173 1.00 0.00 H new ATOM 0 HG3 ARG A 12 4.613 9.938 -6.893 1.00 0.00 H new ATOM 0 HD2 ARG A 12 6.385 9.959 -5.464 1.00 0.00 H new ATOM 0 HD3 ARG A 12 6.788 8.370 -6.086 1.00 0.00 H new ATOM 0 HE ARG A 12 8.648 9.332 -7.124 1.00 0.00 H new ATOM 0 HH11 ARG A 12 6.197 11.921 -6.893 1.00 0.00 H new ATOM 0 HH12 ARG A 12 7.294 13.085 -7.644 1.00 0.00 H new ATOM 0 HH21 ARG A 12 9.877 10.832 -8.027 1.00 0.00 H new ATOM 0 HH22 ARG A 12 9.304 12.487 -8.262 1.00 0.00 H new ATOM 96 N TRP A 13 4.464 5.472 -8.903 1.00 0.00 N ATOM 97 CA TRP A 13 3.720 4.245 -8.667 1.00 0.00 C ATOM 98 C TRP A 13 4.318 3.053 -9.367 1.00 0.00 C ATOM 99 O TRP A 13 4.206 1.905 -8.886 1.00 0.00 O ATOM 100 CB TRP A 13 2.241 4.467 -9.144 1.00 0.00 C ATOM 101 CG TRP A 13 1.506 3.115 -9.153 1.00 0.00 C ATOM 102 CD1 TRP A 13 1.290 2.303 -10.284 1.00 0.00 C ATOM 103 CD2 TRP A 13 1.042 2.407 -8.067 1.00 0.00 C ATOM 104 NE1 TRP A 13 0.685 1.082 -9.925 1.00 0.00 N ATOM 105 CE2 TRP A 13 0.548 1.167 -8.546 1.00 0.00 C ATOM 106 CE3 TRP A 13 1.033 2.710 -6.680 1.00 0.00 C ATOM 107 CZ2 TRP A 13 0.032 0.224 -7.630 1.00 0.00 C ATOM 108 CZ3 TRP A 13 0.501 1.768 -5.801 1.00 0.00 C ATOM 109 CH2 TRP A 13 0.005 0.542 -6.270 1.00 0.00 C ATOM 0 H TRP A 13 4.038 6.102 -9.583 1.00 0.00 H new ATOM 0 HA TRP A 13 3.758 4.023 -7.601 1.00 0.00 H new ATOM 0 HB2 TRP A 13 1.733 5.167 -8.480 1.00 0.00 H new ATOM 0 HB3 TRP A 13 2.230 4.908 -10.141 1.00 0.00 H new ATOM 0 HD1 TRP A 13 1.554 2.580 -11.294 1.00 0.00 H new ATOM 0 HE1 TRP A 13 0.411 0.313 -10.537 1.00 0.00 H new ATOM 0 HE3 TRP A 13 1.428 3.647 -6.315 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -0.337 -0.730 -7.976 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 0.470 1.985 -4.743 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -0.405 -0.168 -5.567 1.00 0.00 H new ATOM 110 N GLN A 14 5.002 3.277 -10.661 1.00 0.00 N ATOM 111 CA GLN A 14 5.773 2.213 -11.304 1.00 0.00 C ATOM 112 C GLN A 14 6.826 1.699 -10.340 1.00 0.00 C ATOM 113 O GLN A 14 7.309 0.564 -10.435 1.00 0.00 O ATOM 114 CB GLN A 14 6.421 2.741 -12.598 1.00 0.00 C ATOM 115 CG GLN A 14 7.259 1.707 -13.423 1.00 0.00 C ATOM 116 CD GLN A 14 6.544 0.521 -14.082 1.00 0.00 C ATOM 117 OE1 GLN A 14 6.233 0.548 -15.262 1.00 0.00 O ATOM 118 NE2 GLN A 14 6.252 -0.541 -13.375 1.00 0.00 N ATOM 0 H GLN A 14 4.983 4.158 -11.175 1.00 0.00 H new ATOM 0 HA GLN A 14 5.111 1.389 -11.569 1.00 0.00 H new ATOM 0 HB2 GLN A 14 5.633 3.134 -13.240 1.00 0.00 H new ATOM 0 HB3 GLN A 14 7.069 3.579 -12.340 1.00 0.00 H new ATOM 0 HG2 GLN A 14 7.776 2.257 -14.210 1.00 0.00 H new ATOM 0 HG3 GLN A 14 8.024 1.302 -12.761 1.00 0.00 H new ATOM 0 HE21 GLN A 14 6.504 -0.581 -12.387 1.00 0.00 H new ATOM 0 HE22 GLN A 14 5.772 -1.328 -13.812 1.00 0.00 H new ATOM 119 N SER A 15 7.205 2.639 -9.257 1.00 0.00 N ATOM 120 CA SER A 15 8.066 2.236 -8.150 1.00 0.00 C ATOM 121 C SER A 15 7.333 1.300 -7.216 1.00 0.00 C ATOM 122 O SER A 15 7.906 0.291 -6.757 1.00 0.00 O ATOM 123 CB SER A 15 8.663 3.454 -7.407 1.00 0.00 C ATOM 124 OG SER A 15 9.595 4.194 -8.206 1.00 0.00 O ATOM 0 H SER A 15 6.895 3.610 -9.215 1.00 0.00 H new ATOM 0 HA SER A 15 8.912 1.690 -8.567 1.00 0.00 H new ATOM 0 HB2 SER A 15 7.854 4.115 -7.096 1.00 0.00 H new ATOM 0 HB3 SER A 15 9.162 3.111 -6.500 1.00 0.00 H new ATOM 0 HG SER A 15 9.108 4.711 -8.882 1.00 0.00 H new ATOM 125 N VAL A 16 5.929 1.654 -6.841 1.00 0.00 N ATOM 126 CA VAL A 16 5.122 0.696 -6.091 1.00 0.00 C ATOM 127 C VAL A 16 5.162 -0.669 -6.737 1.00 0.00 C ATOM 128 O VAL A 16 5.508 -1.695 -6.099 1.00 0.00 O ATOM 129 CB VAL A 16 3.655 1.155 -5.760 1.00 0.00 C ATOM 130 CG1 VAL A 16 2.914 0.277 -4.690 1.00 0.00 C ATOM 131 CG2 VAL A 16 3.547 2.600 -5.221 1.00 0.00 C ATOM 0 H VAL A 16 5.466 2.534 -7.068 1.00 0.00 H new ATOM 0 HA VAL A 16 5.596 0.636 -5.111 1.00 0.00 H new ATOM 0 HB VAL A 16 3.188 1.055 -6.740 1.00 0.00 H new ATOM 0 HG11 VAL A 16 1.910 0.671 -4.528 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.848 -0.751 -5.046 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.469 0.301 -3.752 1.00 0.00 H new ATOM 0 HG21 VAL A 16 2.502 2.836 -5.019 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.124 2.689 -4.301 1.00 0.00 H new ATOM 0 HG23 VAL A 16 3.939 3.295 -5.963 1.00 0.00 H new ATOM 132 N LEU A 17 4.739 -0.780 -8.147 1.00 0.00 N ATOM 133 CA LEU A 17 4.723 -2.077 -8.861 1.00 0.00 C ATOM 134 C LEU A 17 6.037 -2.784 -8.663 1.00 0.00 C ATOM 135 O LEU A 17 6.133 -3.998 -8.447 1.00 0.00 O ATOM 136 CB LEU A 17 4.422 -1.874 -10.373 1.00 0.00 C ATOM 137 CG LEU A 17 2.997 -1.377 -10.755 1.00 0.00 C ATOM 138 CD1 LEU A 17 2.752 -1.585 -12.254 1.00 0.00 C ATOM 139 CD2 LEU A 17 1.892 -2.077 -9.947 1.00 0.00 C ATOM 0 H LEU A 17 4.436 0.013 -8.712 1.00 0.00 H new ATOM 0 HA LEU A 17 3.927 -2.696 -8.447 1.00 0.00 H new ATOM 0 HB2 LEU A 17 5.146 -1.161 -10.769 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.597 -2.822 -10.882 1.00 0.00 H new ATOM 0 HG LEU A 17 2.954 -0.315 -10.514 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.753 -1.234 -12.511 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.492 -1.024 -12.825 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.837 -2.645 -12.493 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.919 -1.693 -10.253 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.932 -3.151 -10.130 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.040 -1.884 -8.885 1.00 0.00 H new ATOM 205 N PHE A 27 9.571 7.481 -0.273 1.00 0.00 N ATOM 206 CA PHE A 27 8.193 7.920 -0.520 1.00 0.00 C ATOM 207 C PHE A 27 7.162 6.951 -0.005 1.00 0.00 C ATOM 208 O PHE A 27 7.416 5.766 0.249 1.00 0.00 O ATOM 209 CB PHE A 27 8.002 8.184 -2.042 1.00 0.00 C ATOM 210 CG PHE A 27 7.664 7.011 -2.978 1.00 0.00 C ATOM 211 CD1 PHE A 27 6.366 6.503 -3.070 1.00 0.00 C ATOM 212 CD2 PHE A 27 8.677 6.463 -3.775 1.00 0.00 C ATOM 213 CE1 PHE A 27 6.087 5.455 -3.944 1.00 0.00 C ATOM 214 CE2 PHE A 27 8.397 5.417 -4.646 1.00 0.00 C ATOM 215 CZ PHE A 27 7.101 4.914 -4.732 1.00 0.00 C ATOM 0 HA PHE A 27 8.036 8.843 0.038 1.00 0.00 H new ATOM 0 HB2 PHE A 27 7.210 8.925 -2.148 1.00 0.00 H new ATOM 0 HB3 PHE A 27 8.919 8.643 -2.411 1.00 0.00 H new ATOM 0 HD1 PHE A 27 5.578 6.923 -2.463 1.00 0.00 H new ATOM 0 HD2 PHE A 27 9.681 6.855 -3.712 1.00 0.00 H new ATOM 0 HE1 PHE A 27 5.084 5.061 -4.011 1.00 0.00 H new ATOM 0 HE2 PHE A 27 9.183 4.995 -5.255 1.00 0.00 H new ATOM 0 HZ PHE A 27 6.882 4.103 -5.411 1.00 0.00 H new ATOM 216 N VAL A 28 5.804 7.508 0.230 1.00 0.00 N ATOM 217 CA VAL A 28 4.715 6.778 0.875 1.00 0.00 C ATOM 218 C VAL A 28 3.423 7.006 0.111 1.00 0.00 C ATOM 219 O VAL A 28 3.272 8.039 -0.575 1.00 0.00 O ATOM 220 CB VAL A 28 4.564 7.259 2.370 1.00 0.00 C ATOM 221 CG1 VAL A 28 5.887 7.573 3.129 1.00 0.00 C ATOM 222 CG2 VAL A 28 3.683 8.525 2.542 1.00 0.00 C ATOM 0 H VAL A 28 5.542 8.453 -0.050 1.00 0.00 H new ATOM 0 HA VAL A 28 4.940 5.711 0.872 1.00 0.00 H new ATOM 0 HB VAL A 28 4.096 6.375 2.803 1.00 0.00 H new ATOM 0 HG11 VAL A 28 5.656 7.894 4.145 1.00 0.00 H new ATOM 0 HG12 VAL A 28 6.508 6.678 3.163 1.00 0.00 H new ATOM 0 HG13 VAL A 28 6.424 8.368 2.611 1.00 0.00 H new ATOM 0 HG21 VAL A 28 3.629 8.790 3.598 1.00 0.00 H new ATOM 0 HG22 VAL A 28 4.120 9.351 1.982 1.00 0.00 H new ATOM 0 HG23 VAL A 28 2.679 8.324 2.167 1.00 0.00 H new ATOM 223 N PHE A 29 2.368 5.975 0.178 1.00 0.00 N ATOM 224 CA PHE A 29 1.159 6.021 -0.647 1.00 0.00 C ATOM 225 C PHE A 29 -0.055 5.691 0.192 1.00 0.00 C ATOM 226 O PHE A 29 0.005 4.838 1.097 1.00 0.00 O ATOM 227 CB PHE A 29 1.260 4.981 -1.803 1.00 0.00 C ATOM 228 CG PHE A 29 0.987 3.515 -1.430 1.00 0.00 C ATOM 229 CD1 PHE A 29 2.026 2.677 -1.015 1.00 0.00 C ATOM 230 CD2 PHE A 29 -0.310 3.002 -1.539 1.00 0.00 C ATOM 231 CE1 PHE A 29 1.770 1.342 -0.713 1.00 0.00 C ATOM 232 CE2 PHE A 29 -0.567 1.670 -1.231 1.00 0.00 C ATOM 233 CZ PHE A 29 0.474 0.839 -0.819 1.00 0.00 C ATOM 0 H PHE A 29 2.412 5.168 0.800 1.00 0.00 H new ATOM 0 HA PHE A 29 1.063 7.025 -1.059 1.00 0.00 H new ATOM 0 HB2 PHE A 29 0.558 5.271 -2.585 1.00 0.00 H new ATOM 0 HB3 PHE A 29 2.260 5.044 -2.232 1.00 0.00 H new ATOM 0 HD1 PHE A 29 3.030 3.066 -0.928 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -1.116 3.643 -1.864 1.00 0.00 H new ATOM 0 HE1 PHE A 29 2.576 0.696 -0.397 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -1.571 1.280 -1.311 1.00 0.00 H new ATOM 0 HZ PHE A 29 0.276 -0.196 -0.582 1.00 0.00 H new ATOM 234 N ALA A 30 -1.303 6.434 -0.084 1.00 0.00 N ATOM 235 CA ALA A 30 -2.498 6.264 0.737 1.00 0.00 C ATOM 236 C ALA A 30 -3.676 5.817 -0.095 1.00 0.00 C ATOM 237 O ALA A 30 -4.256 6.590 -0.871 1.00 0.00 O ATOM 238 CB ALA A 30 -2.755 7.594 1.467 1.00 0.00 C ATOM 0 H ALA A 30 -1.410 7.100 -0.849 1.00 0.00 H new ATOM 0 HA ALA A 30 -2.350 5.475 1.474 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -3.644 7.501 2.091 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -1.896 7.837 2.093 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -2.907 8.387 0.735 1.00 0.00 H new ATOM 239 N VAL A 31 -4.101 4.410 0.067 1.00 0.00 N ATOM 240 CA VAL A 31 -5.331 3.902 -0.546 1.00 0.00 C ATOM 241 C VAL A 31 -6.515 4.206 0.340 1.00 0.00 C ATOM 242 O VAL A 31 -6.698 3.607 1.412 1.00 0.00 O ATOM 243 CB VAL A 31 -5.192 2.359 -0.846 1.00 0.00 C ATOM 244 CG1 VAL A 31 -5.400 1.385 0.346 1.00 0.00 C ATOM 245 CG2 VAL A 31 -6.149 1.848 -1.955 1.00 0.00 C ATOM 0 H VAL A 31 -3.580 3.716 0.603 1.00 0.00 H new ATOM 0 HA VAL A 31 -5.499 4.404 -1.499 1.00 0.00 H new ATOM 0 HB VAL A 31 -4.145 2.332 -1.149 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -5.277 0.358 0.002 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -4.666 1.598 1.123 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -6.404 1.514 0.751 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -5.995 0.779 -2.105 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -7.182 2.027 -1.656 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -5.944 2.378 -2.885 1.00 0.00 H new ATOM 246 N ARG A 32 -7.428 5.279 -0.112 1.00 0.00 N ATOM 247 CA ARG A 32 -8.481 5.805 0.748 1.00 0.00 C ATOM 248 C ARG A 32 -9.716 4.942 0.790 1.00 0.00 C ATOM 249 O ARG A 32 -10.772 5.376 1.302 1.00 0.00 O ATOM 250 CB ARG A 32 -8.826 7.251 0.283 1.00 0.00 C ATOM 251 CG ARG A 32 -9.460 7.351 -1.129 1.00 0.00 C ATOM 252 CD ARG A 32 -10.977 7.125 -1.120 1.00 0.00 C ATOM 253 NE ARG A 32 -11.556 7.773 -2.324 1.00 0.00 N ATOM 254 CZ ARG A 32 -12.811 7.651 -2.736 1.00 0.00 C ATOM 255 NH1 ARG A 32 -13.715 6.936 -2.134 1.00 0.00 N ATOM 256 NH2 ARG A 32 -13.150 8.285 -3.802 1.00 0.00 N ATOM 0 H ARG A 32 -7.383 5.713 -1.034 1.00 0.00 H new ATOM 0 HA ARG A 32 -8.103 5.811 1.770 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -9.511 7.695 1.005 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -7.915 7.849 0.299 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -9.247 8.334 -1.549 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -8.992 6.616 -1.785 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -11.201 6.058 -1.119 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -11.417 7.544 -0.215 1.00 0.00 H new ATOM 0 HE ARG A 32 -10.937 8.361 -2.881 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -13.477 6.422 -1.286 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -14.662 6.889 -2.510 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -12.464 8.855 -4.297 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -14.105 8.218 -4.153 1.00 0.00 H new ATOM 257 N THR A 33 -9.663 3.595 0.183 1.00 0.00 N ATOM 258 CA THR A 33 -10.810 2.688 0.222 1.00 0.00 C ATOM 259 C THR A 33 -10.752 1.804 1.445 1.00 0.00 C ATOM 260 O THR A 33 -11.778 1.406 2.013 1.00 0.00 O ATOM 261 CB THR A 33 -10.906 1.835 -1.087 1.00 0.00 C ATOM 262 OG1 THR A 33 -12.026 0.958 -1.026 1.00 0.00 O ATOM 263 CG2 THR A 33 -9.711 0.910 -1.400 1.00 0.00 C ATOM 0 H THR A 33 -8.843 3.217 -0.292 1.00 0.00 H new ATOM 0 HA THR A 33 -11.714 3.294 0.285 1.00 0.00 H new ATOM 0 HB THR A 33 -10.962 2.601 -1.860 1.00 0.00 H new ATOM 0 HG1 THR A 33 -12.075 0.432 -1.851 1.00 0.00 H new ATOM 0 HG21 THR A 33 -9.899 0.375 -2.331 1.00 0.00 H new ATOM 0 HG22 THR A 33 -8.805 1.508 -1.502 1.00 0.00 H new ATOM 0 HG23 THR A 33 -9.583 0.193 -0.589 1.00 0.00 H new ATOM 264 N THR A 34 -9.401 1.417 1.907 1.00 0.00 N ATOM 265 CA THR A 34 -9.180 0.718 3.168 1.00 0.00 C ATOM 266 C THR A 34 -8.663 1.662 4.229 1.00 0.00 C ATOM 267 O THR A 34 -8.346 1.246 5.357 1.00 0.00 O ATOM 268 CB THR A 34 -8.193 -0.481 2.969 1.00 0.00 C ATOM 269 OG1 THR A 34 -8.678 -1.366 1.969 1.00 0.00 O ATOM 270 CG2 THR A 34 -7.954 -1.382 4.200 1.00 0.00 C ATOM 0 H THR A 34 -8.548 1.610 1.383 1.00 0.00 H new ATOM 0 HA THR A 34 -10.138 0.323 3.506 1.00 0.00 H new ATOM 0 HB THR A 34 -7.260 0.022 2.717 1.00 0.00 H new ATOM 0 HG1 THR A 34 -8.048 -2.109 1.856 1.00 0.00 H new ATOM 0 HG21 THR A 34 -7.254 -2.176 3.940 1.00 0.00 H new ATOM 0 HG22 THR A 34 -7.540 -0.785 5.013 1.00 0.00 H new ATOM 0 HG23 THR A 34 -8.899 -1.822 4.518 1.00 0.00 H new ATOM 271 N GLY A 35 -8.526 3.091 3.868 1.00 0.00 N ATOM 272 CA GLY A 35 -8.157 4.100 4.858 1.00 0.00 C ATOM 273 C GLY A 35 -6.832 3.767 5.502 1.00 0.00 C ATOM 274 O GLY A 35 -6.662 3.869 6.727 1.00 0.00 O ATOM 0 H GLY A 35 -8.676 3.458 2.928 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -8.098 5.078 4.381 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -8.931 4.165 5.623 1.00 0.00 H new ATOM 275 N ILE A 36 -5.735 3.350 4.598 1.00 0.00 N ATOM 276 CA ILE A 36 -4.380 3.126 5.091 1.00 0.00 C ATOM 277 C ILE A 36 -3.338 3.802 4.231 1.00 0.00 C ATOM 278 O ILE A 36 -3.436 3.857 2.997 1.00 0.00 O ATOM 279 CB ILE A 36 -4.081 1.585 5.296 1.00 0.00 C ATOM 280 CG1 ILE A 36 -3.974 0.740 3.987 1.00 0.00 C ATOM 281 CG2 ILE A 36 -5.122 0.892 6.233 1.00 0.00 C ATOM 282 CD1 ILE A 36 -2.790 -0.246 3.916 1.00 0.00 C ATOM 0 H ILE A 36 -5.850 3.195 3.596 1.00 0.00 H new ATOM 0 HA ILE A 36 -4.317 3.596 6.072 1.00 0.00 H new ATOM 0 HB ILE A 36 -3.094 1.599 5.758 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -4.899 0.176 3.865 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -3.903 1.424 3.141 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -4.870 -0.163 6.339 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -5.105 1.370 7.213 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -6.119 0.985 5.802 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -2.816 -0.778 2.965 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -1.853 0.304 3.999 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -2.864 -0.963 4.734 1.00 0.00 H new ATOM 283 N PHE A 37 -2.184 4.386 4.948 1.00 0.00 N ATOM 284 CA PHE A 37 -1.004 4.926 4.255 1.00 0.00 C ATOM 285 C PHE A 37 0.206 4.108 4.644 1.00 0.00 C ATOM 286 O PHE A 37 0.432 3.858 5.851 1.00 0.00 O ATOM 287 CB PHE A 37 -0.746 6.407 4.659 1.00 0.00 C ATOM 288 CG PHE A 37 0.073 6.635 5.944 1.00 0.00 C ATOM 289 CD1 PHE A 37 -0.558 6.588 7.191 1.00 0.00 C ATOM 290 CD2 PHE A 37 1.447 6.897 5.878 1.00 0.00 C ATOM 291 CE1 PHE A 37 0.175 6.798 8.356 1.00 0.00 C ATOM 292 CE2 PHE A 37 2.179 7.104 7.044 1.00 0.00 C ATOM 293 CZ PHE A 37 1.544 7.053 8.282 1.00 0.00 C ATOM 0 H PHE A 37 -2.131 4.452 5.964 1.00 0.00 H new ATOM 0 HA PHE A 37 -1.183 4.879 3.181 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.232 6.901 3.834 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -1.710 6.902 4.776 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -1.618 6.388 7.251 1.00 0.00 H new ATOM 0 HD2 PHE A 37 1.941 6.939 4.918 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -0.317 6.763 9.317 1.00 0.00 H new ATOM 0 HE2 PHE A 37 3.239 7.304 6.988 1.00 0.00 H new ATOM 0 HZ PHE A 37 2.113 7.211 9.186 1.00 0.00 H new ATOM 294 N CYS A 38 1.086 3.583 3.583 1.00 0.00 N ATOM 295 CA CYS A 38 2.157 2.633 3.868 1.00 0.00 C ATOM 296 C CYS A 38 3.347 2.847 2.965 1.00 0.00 C ATOM 297 O CYS A 38 3.251 3.469 1.897 1.00 0.00 O ATOM 298 CB CYS A 38 1.582 1.204 3.721 1.00 0.00 C ATOM 299 SG CYS A 38 2.869 -0.064 3.649 1.00 0.00 S ATOM 0 H CYS A 38 1.007 3.843 2.600 1.00 0.00 H new ATOM 0 HA CYS A 38 2.519 2.783 4.885 1.00 0.00 H new ATOM 0 HB2 CYS A 38 0.919 0.996 4.561 1.00 0.00 H new ATOM 0 HB3 CYS A 38 0.976 1.152 2.816 1.00 0.00 H new ATOM 0 HG CYS A 38 2.655 -0.952 4.574 1.00 0.00 H new ATOM 300 N ARG A 39 4.634 2.294 3.434 1.00 0.00 N ATOM 301 CA ARG A 39 5.796 2.227 2.533 1.00 0.00 C ATOM 302 C ARG A 39 5.554 1.087 1.560 1.00 0.00 C ATOM 303 O ARG A 39 5.518 -0.089 1.944 1.00 0.00 O ATOM 304 CB ARG A 39 7.090 2.063 3.365 1.00 0.00 C ATOM 305 CG ARG A 39 7.777 3.374 3.830 1.00 0.00 C ATOM 306 CD ARG A 39 8.073 3.385 5.335 1.00 0.00 C ATOM 307 NE ARG A 39 9.228 2.489 5.600 1.00 0.00 N ATOM 308 CZ ARG A 39 10.499 2.863 5.645 1.00 0.00 C ATOM 309 NH1 ARG A 39 10.913 4.080 5.454 1.00 0.00 N ATOM 310 NH2 ARG A 39 11.376 1.956 5.897 1.00 0.00 N ATOM 0 H ARG A 39 4.799 1.936 4.375 1.00 0.00 H new ATOM 0 HA ARG A 39 5.923 3.144 1.958 1.00 0.00 H new ATOM 0 HB2 ARG A 39 6.857 1.467 4.247 1.00 0.00 H new ATOM 0 HB3 ARG A 39 7.806 1.492 2.775 1.00 0.00 H new ATOM 0 HG2 ARG A 39 8.708 3.506 3.280 1.00 0.00 H new ATOM 0 HG3 ARG A 39 7.138 4.222 3.583 1.00 0.00 H new ATOM 0 HD2 ARG A 39 8.297 4.398 5.669 1.00 0.00 H new ATOM 0 HD3 ARG A 39 7.199 3.051 5.894 1.00 0.00 H new ATOM 0 HE ARG A 39 9.026 1.502 5.761 1.00 0.00 H new ATOM 0 HH11 ARG A 39 10.242 4.822 5.254 1.00 0.00 H new ATOM 0 HH12 ARG A 39 11.909 4.294 5.504 1.00 0.00 H new ATOM 0 HH21 ARG A 39 11.082 0.992 6.053 1.00 0.00 H new ATOM 0 HH22 ARG A 39 12.365 2.201 5.941 1.00 0.00 H new ATOM 311 N PRO A 40 5.388 1.460 0.145 1.00 0.00 N ATOM 312 CA PRO A 40 5.083 0.516 -1.033 1.00 0.00 C ATOM 313 C PRO A 40 5.400 -0.941 -0.823 1.00 0.00 C ATOM 314 O PRO A 40 6.461 -1.431 -1.271 1.00 0.00 O ATOM 315 CB PRO A 40 5.930 1.095 -2.173 1.00 0.00 C ATOM 316 CG PRO A 40 5.687 2.597 -1.956 1.00 0.00 C ATOM 317 CD PRO A 40 5.480 2.815 -0.453 1.00 0.00 C ATOM 0 HA PRO A 40 4.008 0.490 -1.213 1.00 0.00 H new ATOM 0 HB2 PRO A 40 6.983 0.827 -2.086 1.00 0.00 H new ATOM 0 HB3 PRO A 40 5.595 0.757 -3.153 1.00 0.00 H new ATOM 0 HG2 PRO A 40 6.536 3.179 -2.315 1.00 0.00 H new ATOM 0 HG3 PRO A 40 4.813 2.929 -2.516 1.00 0.00 H new ATOM 0 HD2 PRO A 40 6.309 3.377 -0.022 1.00 0.00 H new ATOM 0 HD3 PRO A 40 4.573 3.388 -0.263 1.00 0.00 H new ATOM 318 N SER A 41 4.438 -1.769 -0.044 1.00 0.00 N ATOM 319 CA SER A 41 4.626 -3.207 0.091 1.00 0.00 C ATOM 320 C SER A 41 3.559 -3.957 0.845 1.00 0.00 C ATOM 321 O SER A 41 3.831 -5.129 1.254 1.00 0.00 O ATOM 322 CB SER A 41 6.036 -3.495 0.699 1.00 0.00 C ATOM 323 OG SER A 41 6.998 -3.885 -0.285 1.00 0.00 O ATOM 0 H SER A 41 3.614 -1.400 0.430 1.00 0.00 H new ATOM 0 HA SER A 41 4.543 -3.596 -0.924 1.00 0.00 H new ATOM 0 HB2 SER A 41 6.393 -2.603 1.215 1.00 0.00 H new ATOM 0 HB3 SER A 41 5.949 -4.283 1.447 1.00 0.00 H new ATOM 0 HG SER A 41 7.113 -3.161 -0.935 1.00 0.00 H new ATOM 324 N CYS A 42 2.241 -3.364 1.152 1.00 0.00 N ATOM 325 CA CYS A 42 1.149 -4.155 1.713 1.00 0.00 C ATOM 326 C CYS A 42 1.037 -5.484 0.996 1.00 0.00 C ATOM 327 O CYS A 42 1.181 -5.600 -0.228 1.00 0.00 O ATOM 328 CB CYS A 42 -0.150 -3.341 1.814 1.00 0.00 C ATOM 329 SG CYS A 42 0.080 -1.900 2.878 1.00 0.00 S ATOM 0 H CYS A 42 2.010 -2.383 0.996 1.00 0.00 H new ATOM 0 HA CYS A 42 1.374 -4.409 2.749 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -0.462 -3.019 0.820 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.948 -3.968 2.211 1.00 0.00 H new ATOM 0 HG CYS A 42 1.330 -1.545 2.863 1.00 0.00 H new ATOM 330 N ARG A 43 0.782 -6.654 1.864 1.00 0.00 N ATOM 331 CA ARG A 43 0.873 -8.036 1.408 1.00 0.00 C ATOM 332 C ARG A 43 -0.442 -8.633 0.987 1.00 0.00 C ATOM 333 O ARG A 43 -0.490 -9.781 0.495 1.00 0.00 O ATOM 334 CB ARG A 43 1.557 -8.851 2.557 1.00 0.00 C ATOM 335 CG ARG A 43 2.456 -7.989 3.481 1.00 0.00 C ATOM 336 CD ARG A 43 3.366 -8.829 4.386 1.00 0.00 C ATOM 337 NE ARG A 43 4.693 -8.947 3.729 1.00 0.00 N ATOM 338 CZ ARG A 43 5.526 -9.971 3.855 1.00 0.00 C ATOM 339 NH1 ARG A 43 5.291 -11.022 4.583 1.00 0.00 N ATOM 340 NH2 ARG A 43 6.637 -9.915 3.210 1.00 0.00 N ATOM 0 H ARG A 43 0.524 -6.568 2.847 1.00 0.00 H new ATOM 0 HA ARG A 43 1.468 -8.072 0.495 1.00 0.00 H new ATOM 0 HB2 ARG A 43 0.786 -9.331 3.160 1.00 0.00 H new ATOM 0 HB3 ARG A 43 2.159 -9.646 2.118 1.00 0.00 H new ATOM 0 HG2 ARG A 43 3.071 -7.330 2.868 1.00 0.00 H new ATOM 0 HG3 ARG A 43 1.825 -7.352 4.101 1.00 0.00 H new ATOM 0 HD2 ARG A 43 3.467 -8.360 5.365 1.00 0.00 H new ATOM 0 HD3 ARG A 43 2.933 -9.816 4.549 1.00 0.00 H new ATOM 0 HE ARG A 43 4.988 -8.176 3.131 1.00 0.00 H new ATOM 0 HH11 ARG A 43 4.418 -11.096 5.105 1.00 0.00 H new ATOM 0 HH12 ARG A 43 5.980 -11.773 4.632 1.00 0.00 H new ATOM 0 HH21 ARG A 43 6.849 -9.104 2.629 1.00 0.00 H new ATOM 0 HH22 ARG A 43 7.306 -10.682 3.279 1.00 0.00 H new ATOM 341 N ALA A 44 -1.665 -7.818 1.137 1.00 0.00 N ATOM 342 CA ALA A 44 -2.945 -8.239 0.576 1.00 0.00 C ATOM 343 C ALA A 44 -2.936 -8.038 -0.928 1.00 0.00 C ATOM 344 O ALA A 44 -1.946 -7.628 -1.546 1.00 0.00 O ATOM 345 CB ALA A 44 -4.049 -7.426 1.271 1.00 0.00 C ATOM 0 H ALA A 44 -1.696 -6.926 1.632 1.00 0.00 H new ATOM 0 HA ALA A 44 -3.129 -9.299 0.749 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -5.021 -7.718 0.873 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -4.023 -7.620 2.343 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -3.887 -6.363 1.090 1.00 0.00 H new ATOM 346 N ARG A 45 -4.203 -8.410 -1.617 1.00 0.00 N ATOM 347 CA ARG A 45 -4.390 -8.113 -3.035 1.00 0.00 C ATOM 348 C ARG A 45 -4.168 -6.631 -3.279 1.00 0.00 C ATOM 349 O ARG A 45 -5.071 -5.803 -3.104 1.00 0.00 O ATOM 350 CB ARG A 45 -5.785 -8.589 -3.512 1.00 0.00 C ATOM 351 CG ARG A 45 -6.961 -8.371 -2.527 1.00 0.00 C ATOM 352 CD ARG A 45 -7.262 -9.560 -1.608 1.00 0.00 C ATOM 353 NE ARG A 45 -6.936 -10.830 -2.303 1.00 0.00 N ATOM 354 CZ ARG A 45 -7.755 -11.512 -3.092 1.00 0.00 C ATOM 355 NH1 ARG A 45 -8.972 -11.151 -3.373 1.00 0.00 N ATOM 356 NH2 ARG A 45 -7.311 -12.602 -3.610 1.00 0.00 N ATOM 0 H ARG A 45 -4.991 -8.876 -1.167 1.00 0.00 H new ATOM 0 HA ARG A 45 -3.654 -8.660 -3.625 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -6.021 -8.076 -4.444 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -5.723 -9.653 -3.740 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -6.742 -7.500 -1.910 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -7.858 -8.138 -3.101 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -6.680 -9.478 -0.690 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -8.313 -9.552 -1.321 1.00 0.00 H new ATOM 0 HE ARG A 45 -6.001 -11.211 -2.162 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -9.353 -10.292 -2.977 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -9.545 -11.727 -3.989 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -6.361 -12.912 -3.408 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -7.909 -13.156 -4.223 1.00 0.00 H new ATOM 357 N HIS A 46 -2.803 -6.245 -3.692 1.00 0.00 N ATOM 358 CA HIS A 46 -2.332 -4.870 -3.792 1.00 0.00 C ATOM 359 C HIS A 46 -3.436 -3.863 -3.994 1.00 0.00 C ATOM 360 O HIS A 46 -4.120 -3.836 -5.026 1.00 0.00 O ATOM 361 CB HIS A 46 -1.361 -4.838 -4.990 1.00 0.00 C ATOM 362 CG HIS A 46 0.035 -4.453 -4.595 1.00 0.00 C ATOM 363 ND1 HIS A 46 1.198 -5.138 -4.940 1.00 0.00 N ATOM 364 CD2 HIS A 46 0.314 -3.337 -3.817 1.00 0.00 C ATOM 365 CE1 HIS A 46 2.112 -4.361 -4.327 1.00 0.00 C ATOM 366 NE2 HIS A 46 1.671 -3.272 -3.641 1.00 0.00 N ATOM 0 H HIS A 46 -2.090 -6.931 -3.938 1.00 0.00 H new ATOM 0 HA HIS A 46 -1.857 -4.585 -2.853 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -1.342 -5.820 -5.463 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -1.731 -4.132 -5.734 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -0.412 -2.642 -3.420 1.00 0.00 H new ATOM 0 HE1 HIS A 46 3.165 -4.596 -4.379 1.00 0.00 H new ATOM 0 HE2 HIS A 46 2.215 -2.580 -3.125 1.00 0.00 H new ATOM 367 N ALA A 47 -3.684 -2.931 -2.869 1.00 0.00 N ATOM 368 CA ALA A 47 -4.641 -1.833 -2.952 1.00 0.00 C ATOM 369 C ALA A 47 -4.582 -1.163 -4.305 1.00 0.00 C ATOM 370 O ALA A 47 -3.563 -1.198 -5.008 1.00 0.00 O ATOM 371 CB ALA A 47 -4.341 -0.864 -1.795 1.00 0.00 C ATOM 0 H ALA A 47 -3.206 -2.996 -1.970 1.00 0.00 H new ATOM 0 HA ALA A 47 -5.662 -2.201 -2.853 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -5.041 -0.029 -1.829 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -4.446 -1.388 -0.845 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -3.323 -0.487 -1.891 1.00 0.00 H new ATOM 372 N LEU A 48 -5.798 -0.431 -4.724 1.00 0.00 N ATOM 373 CA LEU A 48 -5.924 0.165 -6.049 1.00 0.00 C ATOM 374 C LEU A 48 -5.182 1.480 -6.127 1.00 0.00 C ATOM 375 O LEU A 48 -5.328 2.357 -5.265 1.00 0.00 O ATOM 376 CB LEU A 48 -7.421 0.362 -6.425 1.00 0.00 C ATOM 377 CG LEU A 48 -8.447 -0.720 -5.995 1.00 0.00 C ATOM 378 CD1 LEU A 48 -9.730 -0.054 -5.477 1.00 0.00 C ATOM 379 CD2 LEU A 48 -8.794 -1.694 -7.134 1.00 0.00 C ATOM 0 H LEU A 48 -6.613 -0.297 -4.126 1.00 0.00 H new ATOM 0 HA LEU A 48 -5.475 -0.521 -6.767 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -7.746 1.312 -6.001 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -7.479 0.460 -7.509 1.00 0.00 H new ATOM 0 HG LEU A 48 -7.980 -1.302 -5.200 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -10.443 -0.822 -5.178 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -9.493 0.575 -4.619 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -10.166 0.559 -6.266 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -9.515 -2.429 -6.777 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -9.223 -1.140 -7.969 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -7.889 -2.204 -7.465 1.00 0.00 H new ATOM 380 N ARG A 49 -4.254 1.645 -7.266 1.00 0.00 N ATOM 381 CA ARG A 49 -3.609 2.914 -7.583 1.00 0.00 C ATOM 382 C ARG A 49 -4.620 3.976 -7.948 1.00 0.00 C ATOM 383 O ARG A 49 -4.318 5.177 -7.988 1.00 0.00 O ATOM 384 CB ARG A 49 -2.623 2.676 -8.769 1.00 0.00 C ATOM 385 CG ARG A 49 -3.308 2.538 -10.153 1.00 0.00 C ATOM 386 CD ARG A 49 -2.460 3.081 -11.309 1.00 0.00 C ATOM 387 NE ARG A 49 -3.350 3.303 -12.478 1.00 0.00 N ATOM 388 CZ ARG A 49 -3.983 4.434 -12.760 1.00 0.00 C ATOM 389 NH1 ARG A 49 -3.915 5.513 -12.039 1.00 0.00 N ATOM 390 NH2 ARG A 49 -4.712 4.457 -13.819 1.00 0.00 N ATOM 0 H ARG A 49 -4.006 0.886 -7.901 1.00 0.00 H new ATOM 0 HA ARG A 49 -3.072 3.272 -6.705 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -1.915 3.504 -8.809 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -2.047 1.772 -8.571 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -3.529 1.487 -10.337 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -4.261 3.066 -10.132 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -1.975 4.013 -11.019 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -1.669 2.376 -11.563 1.00 0.00 H new ATOM 0 HE ARG A 49 -3.486 2.520 -13.117 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -3.346 5.526 -11.193 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -4.431 6.347 -12.319 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -4.786 3.626 -14.405 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -5.216 5.307 -14.073 1.00 0.00 H new ATOM 391 N GLU A 50 -5.988 3.507 -8.264 1.00 0.00 N ATOM 392 CA GLU A 50 -7.013 4.372 -8.829 1.00 0.00 C ATOM 393 C GLU A 50 -7.800 5.129 -7.789 1.00 0.00 C ATOM 394 O GLU A 50 -8.728 5.896 -8.140 1.00 0.00 O ATOM 395 CB GLU A 50 -7.954 3.506 -9.718 1.00 0.00 C ATOM 396 CG GLU A 50 -8.478 2.161 -9.115 1.00 0.00 C ATOM 397 CD GLU A 50 -9.929 2.100 -8.630 1.00 0.00 C ATOM 398 OE1 GLU A 50 -10.479 3.032 -8.059 1.00 0.00 O ATOM 399 OE2 GLU A 50 -10.546 0.915 -8.895 1.00 0.00 O ATOM 0 H GLU A 50 -6.300 2.549 -8.107 1.00 0.00 H new ATOM 0 HA GLU A 50 -6.516 5.136 -9.427 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -8.818 4.114 -9.986 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -7.426 3.277 -10.644 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -8.347 1.385 -9.869 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -7.835 1.901 -8.274 1.00 0.00 H new ATOM 400 N ASN A 51 -7.469 4.946 -6.369 1.00 0.00 N ATOM 401 CA ASN A 51 -8.066 5.801 -5.312 1.00 0.00 C ATOM 402 C ASN A 51 -6.960 6.160 -4.345 1.00 0.00 C ATOM 403 O ASN A 51 -7.125 6.528 -3.176 1.00 0.00 O ATOM 404 CB ASN A 51 -9.181 4.991 -4.608 1.00 0.00 C ATOM 405 CG ASN A 51 -8.955 4.481 -3.180 1.00 0.00 C ATOM 406 OD1 ASN A 51 -9.821 4.549 -2.321 1.00 0.00 O ATOM 407 ND2 ASN A 51 -7.808 3.935 -2.881 1.00 0.00 N ATOM 0 H ASN A 51 -6.823 4.237 -6.022 1.00 0.00 H new ATOM 0 HA ASN A 51 -8.503 6.714 -5.717 1.00 0.00 H new ATOM 0 HB2 ASN A 51 -10.077 5.611 -4.596 1.00 0.00 H new ATOM 0 HB3 ASN A 51 -9.401 4.126 -5.233 1.00 0.00 H new ATOM 0 HD21 ASN A 51 -7.645 3.573 -1.942 1.00 0.00 H new ATOM 0 HD22 ASN A 51 -7.074 3.870 -3.587 1.00 0.00 H new ATOM 408 N VAL A 52 -5.583 6.037 -4.920 1.00 0.00 N ATOM 409 CA VAL A 52 -4.375 6.015 -4.098 1.00 0.00 C ATOM 410 C VAL A 52 -3.714 7.365 -4.105 1.00 0.00 C ATOM 411 O VAL A 52 -3.780 8.087 -5.136 1.00 0.00 O ATOM 412 CB VAL A 52 -3.416 4.861 -4.619 1.00 0.00 C ATOM 413 CG1 VAL A 52 -2.172 5.294 -5.437 1.00 0.00 C ATOM 414 CG2 VAL A 52 -2.874 3.948 -3.488 1.00 0.00 C ATOM 0 H VAL A 52 -5.400 5.961 -5.921 1.00 0.00 H new ATOM 0 HA VAL A 52 -4.627 5.799 -3.060 1.00 0.00 H new ATOM 0 HB VAL A 52 -4.103 4.337 -5.283 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -1.604 4.411 -5.731 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -2.492 5.833 -6.329 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -1.544 5.943 -4.827 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -2.227 3.183 -3.917 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -2.306 4.548 -2.777 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -3.709 3.471 -2.974 1.00 0.00 H new ATOM 415 N SER A 53 -3.026 7.856 -2.893 1.00 0.00 N ATOM 416 CA SER A 53 -2.284 9.117 -2.882 1.00 0.00 C ATOM 417 C SER A 53 -0.796 8.866 -2.832 1.00 0.00 C ATOM 418 O SER A 53 -0.330 7.717 -2.776 1.00 0.00 O ATOM 419 CB SER A 53 -2.758 10.045 -1.738 1.00 0.00 C ATOM 420 OG SER A 53 -2.717 11.433 -2.098 1.00 0.00 O ATOM 0 H SER A 53 -3.022 7.359 -2.002 1.00 0.00 H new ATOM 0 HA SER A 53 -2.494 9.640 -3.815 1.00 0.00 H new ATOM 0 HB2 SER A 53 -3.776 9.777 -1.456 1.00 0.00 H new ATOM 0 HB3 SER A 53 -2.132 9.883 -0.861 1.00 0.00 H new ATOM 0 HG SER A 53 -3.027 11.976 -1.343 1.00 0.00 H new ATOM 421 N PHE A 54 0.082 10.059 -2.894 1.00 0.00 N ATOM 422 CA PHE A 54 1.530 9.943 -2.766 1.00 0.00 C ATOM 423 C PHE A 54 2.143 11.050 -1.940 1.00 0.00 C ATOM 424 O PHE A 54 1.694 12.203 -1.906 1.00 0.00 O ATOM 425 CB PHE A 54 2.206 9.923 -4.169 1.00 0.00 C ATOM 426 CG PHE A 54 1.841 8.747 -5.088 1.00 0.00 C ATOM 427 CD1 PHE A 54 0.755 8.834 -5.963 1.00 0.00 C ATOM 428 CD2 PHE A 54 2.606 7.576 -5.052 1.00 0.00 C ATOM 429 CE1 PHE A 54 0.439 7.761 -6.793 1.00 0.00 C ATOM 430 CE2 PHE A 54 2.290 6.506 -5.881 1.00 0.00 C ATOM 431 CZ PHE A 54 1.207 6.598 -6.752 1.00 0.00 C ATOM 0 H PHE A 54 -0.257 11.012 -3.026 1.00 0.00 H new ATOM 0 HA PHE A 54 1.710 9.002 -2.246 1.00 0.00 H new ATOM 0 HB2 PHE A 54 1.952 10.850 -4.683 1.00 0.00 H new ATOM 0 HB3 PHE A 54 3.287 9.923 -4.027 1.00 0.00 H new ATOM 0 HD1 PHE A 54 0.160 9.735 -5.996 1.00 0.00 H new ATOM 0 HD2 PHE A 54 3.446 7.503 -4.377 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -0.401 7.830 -7.468 1.00 0.00 H new ATOM 0 HE2 PHE A 54 2.884 5.604 -5.850 1.00 0.00 H new ATOM 0 HZ PHE A 54 0.962 5.767 -7.397 1.00 0.00 H new ATOM 432 N TYR A 55 3.358 10.674 -1.180 1.00 0.00 N ATOM 433 CA TYR A 55 4.098 11.571 -0.299 1.00 0.00 C ATOM 434 C TYR A 55 5.578 11.231 -0.342 1.00 0.00 C ATOM 435 O TYR A 55 5.958 10.125 -0.800 1.00 0.00 O ATOM 436 CB TYR A 55 3.622 11.384 1.171 1.00 0.00 C ATOM 437 CG TYR A 55 2.132 11.064 1.384 1.00 0.00 C ATOM 438 CD1 TYR A 55 1.610 9.792 1.149 1.00 0.00 C ATOM 439 CD2 TYR A 55 1.265 12.087 1.831 1.00 0.00 C ATOM 440 CE1 TYR A 55 0.260 9.532 1.359 1.00 0.00 C ATOM 441 CE2 TYR A 55 -0.084 11.821 2.038 1.00 0.00 C ATOM 442 CZ TYR A 55 -0.584 10.544 1.804 1.00 0.00 C ATOM 443 OH TYR A 55 -1.911 10.287 2.006 1.00 0.00 O ATOM 0 H TYR A 55 3.763 9.739 -1.227 1.00 0.00 H new ATOM 0 HA TYR A 55 3.926 12.594 -0.632 1.00 0.00 H new ATOM 0 HB2 TYR A 55 4.209 10.582 1.618 1.00 0.00 H new ATOM 0 HB3 TYR A 55 3.856 12.295 1.722 1.00 0.00 H new ATOM 0 HD1 TYR A 55 2.260 9.002 0.801 1.00 0.00 H new ATOM 0 HD2 TYR A 55 1.652 13.079 2.012 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -0.134 8.543 1.176 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -0.743 12.605 2.380 1.00 0.00 H new ATOM 0 HH TYR A 55 -2.358 11.101 2.318 1.00 0.00 H new ATOM 444 N ALA A 56 6.592 12.207 0.117 1.00 0.00 N ATOM 445 CA ALA A 56 8.012 11.875 0.249 1.00 0.00 C ATOM 446 C ALA A 56 8.317 11.053 1.477 1.00 0.00 C ATOM 447 O ALA A 56 9.341 10.338 1.525 1.00 0.00 O ATOM 448 CB ALA A 56 8.804 13.194 0.204 1.00 0.00 C ATOM 0 H ALA A 56 6.369 13.170 0.370 1.00 0.00 H new ATOM 0 HA ALA A 56 8.314 11.233 -0.579 1.00 0.00 H new ATOM 0 HB1 ALA A 56 9.869 12.982 0.300 1.00 0.00 H new ATOM 0 HB2 ALA A 56 8.618 13.698 -0.745 1.00 0.00 H new ATOM 0 HB3 ALA A 56 8.486 13.837 1.025 1.00 0.00 H new ATOM 449 N ASN A 57 7.398 11.147 2.633 1.00 0.00 N ATOM 450 CA ASN A 57 7.604 10.360 3.846 1.00 0.00 C ATOM 451 C ASN A 57 6.347 10.259 4.677 1.00 0.00 C ATOM 452 O ASN A 57 5.404 11.049 4.541 1.00 0.00 O ATOM 453 CB ASN A 57 8.765 10.978 4.679 1.00 0.00 C ATOM 454 CG ASN A 57 9.090 10.307 6.019 1.00 0.00 C ATOM 455 OD1 ASN A 57 8.816 10.823 7.092 1.00 0.00 O ATOM 456 ND2 ASN A 57 9.691 9.148 6.011 1.00 0.00 N ATOM 0 H ASN A 57 6.578 11.753 2.660 1.00 0.00 H new ATOM 0 HA ASN A 57 7.870 9.346 3.549 1.00 0.00 H new ATOM 0 HB2 ASN A 57 9.666 10.966 4.066 1.00 0.00 H new ATOM 0 HB3 ASN A 57 8.525 12.023 4.872 1.00 0.00 H new ATOM 0 HD21 ASN A 57 9.924 8.688 6.891 1.00 0.00 H new ATOM 0 HD22 ASN A 57 9.927 8.702 5.125 1.00 0.00 H new ATOM 457 N ALA A 58 6.326 9.180 5.693 1.00 0.00 N ATOM 458 CA ALA A 58 5.227 9.020 6.639 1.00 0.00 C ATOM 459 C ALA A 58 4.925 10.318 7.349 1.00 0.00 C ATOM 460 O ALA A 58 3.836 10.518 7.905 1.00 0.00 O ATOM 461 CB ALA A 58 5.604 7.886 7.610 1.00 0.00 C ATOM 0 H ALA A 58 7.068 8.488 5.796 1.00 0.00 H new ATOM 0 HA ALA A 58 4.308 8.752 6.118 1.00 0.00 H new ATOM 0 HB1 ALA A 58 4.800 7.742 8.331 1.00 0.00 H new ATOM 0 HB2 ALA A 58 5.758 6.964 7.050 1.00 0.00 H new ATOM 0 HB3 ALA A 58 6.521 8.148 8.137 1.00 0.00 H new ATOM 462 N SER A 59 6.013 11.321 7.380 1.00 0.00 N ATOM 463 CA SER A 59 5.870 12.592 8.083 1.00 0.00 C ATOM 464 C SER A 59 4.603 13.303 7.664 1.00 0.00 C ATOM 465 O SER A 59 3.760 13.684 8.485 1.00 0.00 O ATOM 466 CB SER A 59 7.117 13.487 7.871 1.00 0.00 C ATOM 467 OG SER A 59 7.018 14.310 6.702 1.00 0.00 O ATOM 0 H SER A 59 6.916 11.194 6.922 1.00 0.00 H new ATOM 0 HA SER A 59 5.793 12.381 9.150 1.00 0.00 H new ATOM 0 HB2 SER A 59 7.256 14.122 8.746 1.00 0.00 H new ATOM 0 HB3 SER A 59 8.002 12.856 7.792 1.00 0.00 H new ATOM 0 HG SER A 59 7.828 14.855 6.616 1.00 0.00 H new ATOM 468 N GLU A 60 4.453 13.557 6.212 1.00 0.00 N ATOM 469 CA GLU A 60 3.323 14.281 5.642 1.00 0.00 C ATOM 470 C GLU A 60 2.041 13.485 5.601 1.00 0.00 C ATOM 471 O GLU A 60 0.948 14.037 5.855 1.00 0.00 O ATOM 472 CB GLU A 60 3.725 14.752 4.208 1.00 0.00 C ATOM 473 CG GLU A 60 4.576 13.747 3.368 1.00 0.00 C ATOM 474 CD GLU A 60 5.678 14.292 2.460 1.00 0.00 C ATOM 475 OE1 GLU A 60 5.209 14.997 1.390 1.00 0.00 O ATOM 476 OE2 GLU A 60 6.870 14.115 2.673 1.00 0.00 O ATOM 0 H GLU A 60 5.130 13.242 5.517 1.00 0.00 H new ATOM 0 HA GLU A 60 3.108 15.129 6.293 1.00 0.00 H new ATOM 0 HB2 GLU A 60 2.814 14.978 3.653 1.00 0.00 H new ATOM 0 HB3 GLU A 60 4.283 15.684 4.297 1.00 0.00 H new ATOM 0 HG2 GLU A 60 5.038 13.045 4.063 1.00 0.00 H new ATOM 0 HG3 GLU A 60 3.889 13.174 2.745 1.00 0.00 H new ATOM 477 N ALA A 61 2.096 12.064 5.199 1.00 0.00 N ATOM 478 CA ALA A 61 0.935 11.188 5.313 1.00 0.00 C ATOM 479 C ALA A 61 0.405 11.068 6.722 1.00 0.00 C ATOM 480 O ALA A 61 -0.782 10.713 6.919 1.00 0.00 O ATOM 481 CB ALA A 61 1.305 9.826 4.702 1.00 0.00 C ATOM 0 H ALA A 61 2.929 11.611 4.824 1.00 0.00 H new ATOM 0 HA ALA A 61 0.106 11.629 4.760 1.00 0.00 H new ATOM 0 HB1 ALA A 61 0.452 9.151 4.775 1.00 0.00 H new ATOM 0 HB2 ALA A 61 1.575 9.958 3.654 1.00 0.00 H new ATOM 0 HB3 ALA A 61 2.151 9.402 5.243 1.00 0.00 H new ATOM 482 N LEU A 62 1.309 11.336 7.859 1.00 0.00 N ATOM 483 CA LEU A 62 0.824 11.377 9.242 1.00 0.00 C ATOM 484 C LEU A 62 0.207 12.720 9.548 1.00 0.00 C ATOM 485 O LEU A 62 -0.917 12.822 10.058 1.00 0.00 O ATOM 486 CB LEU A 62 1.975 11.044 10.230 1.00 0.00 C ATOM 487 CG LEU A 62 1.648 10.181 11.478 1.00 0.00 C ATOM 488 CD1 LEU A 62 2.140 8.742 11.270 1.00 0.00 C ATOM 489 CD2 LEU A 62 2.252 10.753 12.771 1.00 0.00 C ATOM 0 H LEU A 62 2.310 11.507 7.760 1.00 0.00 H new ATOM 0 HA LEU A 62 0.049 10.620 9.364 1.00 0.00 H new ATOM 0 HB2 LEU A 62 2.757 10.533 9.669 1.00 0.00 H new ATOM 0 HB3 LEU A 62 2.397 11.987 10.579 1.00 0.00 H new ATOM 0 HG LEU A 62 0.564 10.192 11.594 1.00 0.00 H new ATOM 0 HD11 LEU A 62 1.905 8.146 12.152 1.00 0.00 H new ATOM 0 HD12 LEU A 62 1.646 8.311 10.399 1.00 0.00 H new ATOM 0 HD13 LEU A 62 3.218 8.746 11.111 1.00 0.00 H new ATOM 0 HD21 LEU A 62 1.991 10.109 13.611 1.00 0.00 H new ATOM 0 HD22 LEU A 62 3.337 10.803 12.675 1.00 0.00 H new ATOM 0 HD23 LEU A 62 1.857 11.754 12.945 1.00 0.00 H new ATOM 490 N ALA A 63 1.039 13.906 9.250 1.00 0.00 N ATOM 491 CA ALA A 63 0.517 15.270 9.320 1.00 0.00 C ATOM 492 C ALA A 63 -0.731 15.410 8.480 1.00 0.00 C ATOM 493 O ALA A 63 -1.539 16.333 8.667 1.00 0.00 O ATOM 494 CB ALA A 63 1.638 16.234 8.899 1.00 0.00 C ATOM 0 H ALA A 63 2.021 13.851 8.979 1.00 0.00 H new ATOM 0 HA ALA A 63 0.215 15.517 10.338 1.00 0.00 H new ATOM 0 HB1 ALA A 63 1.272 17.260 8.943 1.00 0.00 H new ATOM 0 HB2 ALA A 63 2.487 16.122 9.574 1.00 0.00 H new ATOM 0 HB3 ALA A 63 1.952 16.005 7.881 1.00 0.00 H new ATOM 495 N ALA A 64 -0.947 14.387 7.434 1.00 0.00 N ATOM 496 CA ALA A 64 -2.197 14.305 6.680 1.00 0.00 C ATOM 497 C ALA A 64 -3.299 13.864 7.636 1.00 0.00 C ATOM 498 O ALA A 64 -4.411 14.400 7.678 1.00 0.00 O ATOM 499 CB ALA A 64 -1.986 13.322 5.521 1.00 0.00 C ATOM 0 H ALA A 64 -0.254 13.686 7.174 1.00 0.00 H new ATOM 0 HA ALA A 64 -2.493 15.264 6.255 1.00 0.00 H new ATOM 0 HB1 ALA A 64 -2.905 13.241 4.940 1.00 0.00 H new ATOM 0 HB2 ALA A 64 -1.182 13.683 4.880 1.00 0.00 H new ATOM 0 HB3 ALA A 64 -1.721 12.342 5.919 1.00 0.00 H new ATOM 500 N GLY A 65 -2.900 12.756 8.542 1.00 0.00 N ATOM 501 CA GLY A 65 -3.750 12.316 9.644 1.00 0.00 C ATOM 502 C GLY A 65 -4.318 10.942 9.326 1.00 0.00 C ATOM 503 O GLY A 65 -5.475 10.616 9.616 1.00 0.00 O ATOM 0 H GLY A 65 -2.024 12.240 8.456 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -3.175 12.279 10.569 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -4.559 13.029 9.801 1.00 0.00 H new ATOM 504 N PHE A 66 -3.390 10.040 8.607 1.00 0.00 N ATOM 505 CA PHE A 66 -3.817 8.763 8.052 1.00 0.00 C ATOM 506 C PHE A 66 -3.334 7.591 8.866 1.00 0.00 C ATOM 507 O PHE A 66 -2.734 7.771 9.949 1.00 0.00 O ATOM 508 CB PHE A 66 -3.277 8.628 6.590 1.00 0.00 C ATOM 509 CG PHE A 66 -4.141 7.772 5.652 1.00 0.00 C ATOM 510 CD1 PHE A 66 -5.490 7.559 5.985 1.00 0.00 C ATOM 511 CD2 PHE A 66 -3.617 7.194 4.495 1.00 0.00 C ATOM 512 CE1 PHE A 66 -6.296 6.772 5.172 1.00 0.00 C ATOM 513 CE2 PHE A 66 -4.428 6.407 3.680 1.00 0.00 C ATOM 514 CZ PHE A 66 -5.763 6.194 4.021 1.00 0.00 C ATOM 0 H PHE A 66 -2.404 10.250 8.455 1.00 0.00 H new ATOM 0 HA PHE A 66 -4.907 8.749 8.067 1.00 0.00 H new ATOM 0 HB2 PHE A 66 -3.182 9.626 6.161 1.00 0.00 H new ATOM 0 HB3 PHE A 66 -2.275 8.200 6.627 1.00 0.00 H new ATOM 0 HD1 PHE A 66 -5.901 8.009 6.876 1.00 0.00 H new ATOM 0 HD2 PHE A 66 -2.582 7.357 4.231 1.00 0.00 H new ATOM 0 HE1 PHE A 66 -7.332 6.609 5.431 1.00 0.00 H new ATOM 0 HE2 PHE A 66 -4.022 5.962 2.784 1.00 0.00 H new ATOM 0 HZ PHE A 66 -6.387 5.578 3.390 1.00 0.00 H new ATOM 515 N ARG A 67 -3.581 6.229 8.346 1.00 0.00 N ATOM 516 CA ARG A 67 -3.282 5.041 9.150 1.00 0.00 C ATOM 517 C ARG A 67 -1.912 4.497 8.832 1.00 0.00 C ATOM 518 O ARG A 67 -1.621 4.063 7.710 1.00 0.00 O ATOM 519 CB ARG A 67 -4.418 3.999 8.991 1.00 0.00 C ATOM 520 CG ARG A 67 -4.142 2.620 9.646 1.00 0.00 C ATOM 521 CD ARG A 67 -3.258 2.727 10.895 1.00 0.00 C ATOM 522 NE ARG A 67 -4.134 2.936 12.077 1.00 0.00 N ATOM 523 CZ ARG A 67 -4.600 1.979 12.868 1.00 0.00 C ATOM 524 NH1 ARG A 67 -4.354 0.712 12.711 1.00 0.00 N ATOM 525 NH2 ARG A 67 -5.344 2.336 13.855 1.00 0.00 N ATOM 0 H ARG A 67 -3.964 6.030 7.422 1.00 0.00 H new ATOM 0 HA ARG A 67 -3.247 5.313 10.205 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -5.331 4.412 9.420 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -4.605 3.848 7.928 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -5.090 2.153 9.915 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -3.660 1.966 8.919 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -2.666 1.820 11.018 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -2.556 3.555 10.793 1.00 0.00 H new ATOM 0 HE ARG A 67 -4.399 3.896 12.298 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -3.767 0.398 11.938 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -4.748 0.032 13.361 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -5.554 3.323 14.004 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -5.724 1.632 14.488 1.00 0.00 H new ATOM 526 N PRO A 68 -0.931 4.476 9.948 1.00 0.00 N ATOM 527 CA PRO A 68 0.524 4.027 9.903 1.00 0.00 C ATOM 528 C PRO A 68 0.855 2.579 9.633 1.00 0.00 C ATOM 529 O PRO A 68 0.914 1.747 10.559 1.00 0.00 O ATOM 530 CB PRO A 68 1.137 4.395 11.262 1.00 0.00 C ATOM 531 CG PRO A 68 -0.089 4.293 12.180 1.00 0.00 C ATOM 532 CD PRO A 68 -1.208 4.921 11.343 1.00 0.00 C ATOM 0 HA PRO A 68 0.926 4.534 9.025 1.00 0.00 H new ATOM 0 HB2 PRO A 68 1.929 3.707 11.556 1.00 0.00 H new ATOM 0 HB3 PRO A 68 1.568 5.396 11.261 1.00 0.00 H new ATOM 0 HG2 PRO A 68 -0.313 3.258 12.439 1.00 0.00 H new ATOM 0 HG3 PRO A 68 0.063 4.830 13.116 1.00 0.00 H new ATOM 0 HD2 PRO A 68 -2.189 4.586 11.678 1.00 0.00 H new ATOM 0 HD3 PRO A 68 -1.199 6.008 11.421 1.00 0.00 H new ATOM 533 N CYS A 69 1.075 2.171 8.228 1.00 0.00 N ATOM 534 CA CYS A 69 1.604 0.864 7.841 1.00 0.00 C ATOM 535 C CYS A 69 3.061 0.986 7.442 1.00 0.00 C ATOM 536 O CYS A 69 3.464 1.315 6.321 1.00 0.00 O ATOM 537 CB CYS A 69 0.683 0.283 6.755 1.00 0.00 C ATOM 538 SG CYS A 69 1.070 -1.419 6.340 1.00 0.00 S ATOM 0 H CYS A 69 0.871 2.779 7.435 1.00 0.00 H new ATOM 0 HA CYS A 69 1.603 0.160 8.673 1.00 0.00 H new ATOM 0 HB2 CYS A 69 -0.351 0.342 7.095 1.00 0.00 H new ATOM 0 HB3 CYS A 69 0.759 0.896 5.857 1.00 0.00 H new ATOM 0 HG CYS A 69 0.754 -1.646 5.100 1.00 0.00 H new ATOM 539 N LYS A 70 4.032 0.713 8.552 1.00 0.00 N ATOM 540 CA LYS A 70 5.472 0.767 8.343 1.00 0.00 C ATOM 541 C LYS A 70 6.130 -0.548 8.697 1.00 0.00 C ATOM 542 O LYS A 70 7.270 -0.625 9.174 1.00 0.00 O ATOM 543 CB LYS A 70 6.074 1.949 9.149 1.00 0.00 C ATOM 544 CG LYS A 70 5.616 3.336 8.628 1.00 0.00 C ATOM 545 CD LYS A 70 5.683 4.466 9.658 1.00 0.00 C ATOM 546 CE LYS A 70 7.150 4.714 10.039 1.00 0.00 C ATOM 547 NZ LYS A 70 7.213 5.267 11.403 1.00 0.00 N ATOM 0 H LYS A 70 3.754 0.477 9.505 1.00 0.00 H new ATOM 0 HA LYS A 70 5.668 0.938 7.285 1.00 0.00 H new ATOM 0 HB2 LYS A 70 5.790 1.849 10.196 1.00 0.00 H new ATOM 0 HB3 LYS A 70 7.162 1.893 9.107 1.00 0.00 H new ATOM 0 HG2 LYS A 70 6.233 3.608 7.771 1.00 0.00 H new ATOM 0 HG3 LYS A 70 4.590 3.252 8.268 1.00 0.00 H new ATOM 0 HD2 LYS A 70 5.242 5.375 9.248 1.00 0.00 H new ATOM 0 HD3 LYS A 70 5.104 4.202 10.543 1.00 0.00 H new ATOM 0 HE2 LYS A 70 7.714 3.783 9.986 1.00 0.00 H new ATOM 0 HE3 LYS A 70 7.609 5.405 9.332 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 8.206 5.436 11.664 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 6.688 6.164 11.438 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 6.790 4.592 12.071 1.00 0.00 H new ATOM 548 N ARG A 71 5.300 -1.755 8.470 1.00 0.00 N ATOM 549 CA ARG A 71 5.724 -3.108 8.815 1.00 0.00 C ATOM 550 C ARG A 71 4.624 -4.088 8.456 1.00 0.00 C ATOM 551 O ARG A 71 4.303 -5.014 9.208 1.00 0.00 O ATOM 552 CB ARG A 71 6.082 -3.178 10.324 1.00 0.00 C ATOM 553 CG ARG A 71 6.473 -4.590 10.838 1.00 0.00 C ATOM 554 CD ARG A 71 7.727 -4.595 11.720 1.00 0.00 C ATOM 555 NE ARG A 71 8.284 -5.973 11.729 1.00 0.00 N ATOM 556 CZ ARG A 71 8.998 -6.521 10.755 1.00 0.00 C ATOM 557 NH1 ARG A 71 9.310 -5.918 9.646 1.00 0.00 N ATOM 558 NH2 ARG A 71 9.407 -7.728 10.926 1.00 0.00 N ATOM 0 H ARG A 71 4.370 -1.716 8.054 1.00 0.00 H new ATOM 0 HA ARG A 71 6.616 -3.376 8.249 1.00 0.00 H new ATOM 0 HB2 ARG A 71 6.909 -2.495 10.518 1.00 0.00 H new ATOM 0 HB3 ARG A 71 5.230 -2.820 10.902 1.00 0.00 H new ATOM 0 HG2 ARG A 71 5.639 -5.006 11.404 1.00 0.00 H new ATOM 0 HG3 ARG A 71 6.637 -5.246 9.983 1.00 0.00 H new ATOM 0 HD2 ARG A 71 8.464 -3.890 11.336 1.00 0.00 H new ATOM 0 HD3 ARG A 71 7.480 -4.278 12.733 1.00 0.00 H new ATOM 0 HE ARG A 71 8.102 -6.545 12.553 1.00 0.00 H new ATOM 0 HH11 ARG A 71 9.001 -4.960 9.482 1.00 0.00 H new ATOM 0 HH12 ARG A 71 9.864 -6.403 8.940 1.00 0.00 H new ATOM 0 HH21 ARG A 71 9.179 -8.227 11.786 1.00 0.00 H new ATOM 0 HH22 ARG A 71 9.959 -8.187 10.201 1.00 0.00 H new ATOM 559 N CYS A 72 4.035 -3.926 7.111 1.00 0.00 N ATOM 560 CA CYS A 72 2.792 -4.557 6.604 1.00 0.00 C ATOM 561 C CYS A 72 2.130 -5.246 7.775 1.00 0.00 C ATOM 562 O CYS A 72 1.726 -6.397 7.925 1.00 0.00 O ATOM 563 CB CYS A 72 3.123 -5.214 5.261 1.00 0.00 C ATOM 564 SG CYS A 72 3.497 -3.825 4.086 1.00 0.00 S ATOM 0 H CYS A 72 4.476 -3.333 6.408 1.00 0.00 H new ATOM 0 HA CYS A 72 1.958 -3.935 6.280 1.00 0.00 H new ATOM 0 HB2 CYS A 72 3.977 -5.885 5.355 1.00 0.00 H new ATOM 0 HB3 CYS A 72 2.285 -5.812 4.903 1.00 0.00 H new ATOM 0 HG CYS A 72 2.457 -3.052 3.983 1.00 0.00 H new