USER MOD reduce.3.24.130724 H: found=0, std=0, add=346, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 347 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 18 ASN : amide:sc= 1.6 K(o=3.7,f=-4.1!) USER MOD Set 1.2: A 35 SER OG : rot 45:sc= 2.06 USER MOD Set 2.1: A 23 ASN : amide:sc= 0.503 K(o=1.2,f=-3.7) USER MOD Set 2.2: A 27 ASN : amide:sc= 0.724 K(o=1.2,f=-2.4!) USER MOD Set 3.1: A 19 ASN : amide:sc= 1.03 K(o=2.5,f=-6.2!) USER MOD Set 3.2: A 22 LYS NZ :NH3+ 165:sc= 1.43 (180deg=-0.253) USER MOD Set 4.1: A 10 THR OG1 : rot 152:sc= 1.37 USER MOD Set 4.2: A 24 GLN : amide:sc= -0.908 X(o=0.46,f=0.76) USER MOD Single : A 8 SER OG : rot 133:sc= 0.978 USER MOD Single : A 12 SER OG : rot -2:sc= 1.04 USER MOD Single : A 17 ASN : amide:sc= 0.948 K(o=0.95,f=-5.7!) USER MOD Single : A 30 LYS NZ :NH3+ -144:sc= 2.84 (180deg=1.41) USER MOD Single : A 33 HIS : no HD1:sc= -0.59 K(o=-0.59,f=-1.1) USER MOD Single : A 37 ASN : amide:sc= -0.67 X(o=-0.67,f=-1.1) USER MOD Single : A 38 TYR OH : rot -13:sc= 1.2 USER MOD Single : A 43 HIS : no HE2:sc= 0.951 K(o=0.95,f=-3.3!) USER MOD Single : A 44 LYS NZ :NH3+ 148:sc= 2.7 (180deg=-0.00552) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 37 N LEU A 3 2.026 2.465 1.168 1.00 1.00 N ATOM 38 CA LEU A 3 1.915 3.738 0.476 1.00 1.00 C ATOM 39 C LEU A 3 2.670 3.683 -0.847 1.00 1.00 C ATOM 40 O LEU A 3 3.727 3.057 -0.939 1.00 1.00 O ATOM 41 CB LEU A 3 2.463 4.887 1.321 1.00 1.00 C ATOM 42 CG LEU A 3 1.726 5.072 2.657 1.00 1.00 C ATOM 43 CD1 LEU A 3 2.691 5.649 3.696 1.00 1.00 C ATOM 44 CD2 LEU A 3 0.509 5.991 2.524 1.00 1.00 C ATOM 0 HA LEU A 3 0.856 3.920 0.292 1.00 1.00 H new ATOM 0 HB2 LEU A 3 3.520 4.709 1.520 1.00 1.00 H new ATOM 0 HB3 LEU A 3 2.398 5.812 0.748 1.00 1.00 H new ATOM 0 HG LEU A 3 1.366 4.093 2.974 1.00 1.00 H new ATOM 0 HD11 LEU A 3 2.169 5.781 4.644 1.00 1.00 H new ATOM 0 HD12 LEU A 3 3.528 4.965 3.835 1.00 1.00 H new ATOM 0 HD13 LEU A 3 3.064 6.613 3.350 1.00 1.00 H new ATOM 0 HD21 LEU A 3 0.021 6.091 3.494 1.00 1.00 H new ATOM 0 HD22 LEU A 3 0.831 6.973 2.176 1.00 1.00 H new ATOM 0 HD23 LEU A 3 -0.193 5.564 1.807 1.00 1.00 H new ATOM 56 N CYS A 4 2.148 4.394 -1.844 1.00 1.00 N ATOM 57 CA CYS A 4 2.759 4.587 -3.150 1.00 1.00 C ATOM 58 C CYS A 4 3.119 6.061 -3.262 1.00 1.00 C ATOM 59 O CYS A 4 2.262 6.933 -3.105 1.00 1.00 O ATOM 60 CB CYS A 4 1.842 4.138 -4.291 1.00 1.00 C ATOM 61 SG CYS A 4 1.778 2.352 -4.527 1.00 1.00 S ATOM 0 H CYS A 4 1.250 4.870 -1.757 1.00 1.00 H new ATOM 0 HA CYS A 4 3.651 3.968 -3.240 1.00 1.00 H new ATOM 0 HB2 CYS A 4 0.834 4.504 -4.098 1.00 1.00 H new ATOM 0 HB3 CYS A 4 2.178 4.604 -5.217 1.00 1.00 H new ATOM 66 N GLU A 5 4.409 6.312 -3.480 1.00 1.00 N ATOM 67 CA GLU A 5 5.052 7.609 -3.419 1.00 1.00 C ATOM 68 C GLU A 5 4.978 8.251 -4.796 1.00 1.00 C ATOM 69 O GLU A 5 5.991 8.484 -5.454 1.00 1.00 O ATOM 70 CB GLU A 5 6.495 7.411 -2.933 1.00 1.00 C ATOM 71 CG GLU A 5 6.518 6.764 -1.539 1.00 1.00 C ATOM 72 CD GLU A 5 6.214 5.264 -1.515 1.00 1.00 C ATOM 73 OE1 GLU A 5 6.318 4.605 -2.548 1.00 1.00 O ATOM 74 OE2 GLU A 5 5.753 4.763 -0.338 1.00 1.00 O ATOM 0 H GLU A 5 5.065 5.568 -3.717 1.00 1.00 H new ATOM 0 HA GLU A 5 4.554 8.279 -2.717 1.00 1.00 H new ATOM 0 HB2 GLU A 5 7.038 6.783 -3.639 1.00 1.00 H new ATOM 0 HB3 GLU A 5 7.008 8.372 -2.901 1.00 1.00 H new ATOM 0 HG2 GLU A 5 7.500 6.927 -1.096 1.00 1.00 H new ATOM 0 HG3 GLU A 5 5.794 7.276 -0.906 1.00 1.00 H new ATOM 82 N ARG A 6 3.752 8.496 -5.245 1.00 1.00 N ATOM 83 CA ARG A 6 3.510 9.055 -6.566 1.00 1.00 C ATOM 84 C ARG A 6 3.821 10.553 -6.529 1.00 1.00 C ATOM 85 O ARG A 6 3.591 11.190 -5.501 1.00 1.00 O ATOM 86 CB ARG A 6 2.033 8.842 -6.983 1.00 1.00 C ATOM 87 CG ARG A 6 1.843 8.113 -8.331 1.00 1.00 C ATOM 88 CD ARG A 6 0.798 8.706 -9.296 1.00 1.00 C ATOM 89 NE ARG A 6 1.047 10.127 -9.594 1.00 1.00 N ATOM 90 CZ ARG A 6 0.526 10.867 -10.589 1.00 1.00 C ATOM 91 NH1 ARG A 6 -0.229 10.305 -11.538 1.00 1.00 N ATOM 92 NH2 ARG A 6 0.767 12.180 -10.608 1.00 1.00 N ATOM 0 H ARG A 6 2.905 8.314 -4.707 1.00 1.00 H new ATOM 0 HA ARG A 6 4.150 8.554 -7.293 1.00 1.00 H new ATOM 0 HB2 ARG A 6 1.528 8.273 -6.203 1.00 1.00 H new ATOM 0 HB3 ARG A 6 1.541 9.813 -7.038 1.00 1.00 H new ATOM 0 HG2 ARG A 6 2.805 8.089 -8.844 1.00 1.00 H new ATOM 0 HG3 ARG A 6 1.567 7.079 -8.123 1.00 1.00 H new ATOM 0 HD2 ARG A 6 0.803 8.137 -10.226 1.00 1.00 H new ATOM 0 HD3 ARG A 6 -0.196 8.598 -8.861 1.00 1.00 H new ATOM 0 HE ARG A 6 1.694 10.609 -8.969 1.00 1.00 H new ATOM 0 HH11 ARG A 6 -0.417 9.303 -11.514 1.00 1.00 H new ATOM 0 HH12 ARG A 6 -0.618 10.878 -12.287 1.00 1.00 H new ATOM 0 HH21 ARG A 6 1.337 12.604 -9.876 1.00 1.00 H new ATOM 0 HH22 ARG A 6 0.381 12.759 -11.354 1.00 1.00 H new ATOM 106 N PRO A 7 4.334 11.154 -7.616 1.00 1.00 N ATOM 107 CA PRO A 7 4.350 12.602 -7.696 1.00 1.00 C ATOM 108 C PRO A 7 2.862 12.960 -7.656 1.00 1.00 C ATOM 109 O PRO A 7 2.069 12.248 -8.268 1.00 1.00 O ATOM 110 CB PRO A 7 5.037 12.939 -9.021 1.00 1.00 C ATOM 111 CG PRO A 7 4.785 11.702 -9.886 1.00 1.00 C ATOM 112 CD PRO A 7 4.738 10.553 -8.875 1.00 1.00 C ATOM 0 HA PRO A 7 4.882 13.144 -6.914 1.00 1.00 H new ATOM 0 HB2 PRO A 7 4.615 13.837 -9.474 1.00 1.00 H new ATOM 0 HB3 PRO A 7 6.103 13.121 -8.884 1.00 1.00 H new ATOM 0 HG2 PRO A 7 3.850 11.785 -10.441 1.00 1.00 H new ATOM 0 HG3 PRO A 7 5.579 11.558 -10.619 1.00 1.00 H new ATOM 0 HD2 PRO A 7 4.030 9.785 -9.187 1.00 1.00 H new ATOM 0 HD3 PRO A 7 5.711 10.071 -8.784 1.00 1.00 H new ATOM 120 N SER A 8 2.456 13.961 -6.880 1.00 1.00 N ATOM 121 CA SER A 8 1.052 14.224 -6.586 1.00 1.00 C ATOM 122 C SER A 8 0.140 14.100 -7.807 1.00 1.00 C ATOM 123 O SER A 8 0.498 14.518 -8.908 1.00 1.00 O ATOM 124 CB SER A 8 0.915 15.588 -5.928 1.00 1.00 C ATOM 125 OG SER A 8 1.661 15.589 -4.734 1.00 1.00 O ATOM 0 H SER A 8 3.098 14.617 -6.435 1.00 1.00 H new ATOM 0 HA SER A 8 0.716 13.451 -5.895 1.00 1.00 H new ATOM 0 HB2 SER A 8 1.274 16.369 -6.599 1.00 1.00 H new ATOM 0 HB3 SER A 8 -0.133 15.804 -5.719 1.00 1.00 H new ATOM 0 HG SER A 8 2.204 16.403 -4.688 1.00 1.00 H new ATOM 131 N GLY A 9 -1.030 13.486 -7.607 1.00 1.00 N ATOM 132 CA GLY A 9 -2.027 13.259 -8.640 1.00 1.00 C ATOM 133 C GLY A 9 -2.334 14.558 -9.371 1.00 1.00 C ATOM 134 O GLY A 9 -2.430 14.575 -10.594 1.00 1.00 O ATOM 0 H GLY A 9 -1.311 13.126 -6.695 1.00 1.00 H new ATOM 0 HA2 GLY A 9 -1.665 12.513 -9.347 1.00 1.00 H new ATOM 0 HA3 GLY A 9 -2.938 12.860 -8.194 1.00 1.00 H new ATOM 138 N THR A 10 -2.436 15.648 -8.609 1.00 1.00 N ATOM 139 CA THR A 10 -2.620 16.979 -9.147 1.00 1.00 C ATOM 140 C THR A 10 -1.250 17.550 -9.526 1.00 1.00 C ATOM 141 O THR A 10 -0.905 17.663 -10.701 1.00 1.00 O ATOM 142 CB THR A 10 -3.323 17.824 -8.074 1.00 1.00 C ATOM 143 OG1 THR A 10 -2.632 17.738 -6.838 1.00 1.00 O ATOM 144 CG2 THR A 10 -4.747 17.322 -7.830 1.00 1.00 C ATOM 0 H THR A 10 -2.392 15.622 -7.590 1.00 1.00 H new ATOM 0 HA THR A 10 -3.236 16.975 -10.046 1.00 1.00 H new ATOM 0 HB THR A 10 -3.338 18.851 -8.438 1.00 1.00 H new ATOM 0 HG1 THR A 10 -2.781 18.558 -6.322 1.00 1.00 H new ATOM 0 HG21 THR A 10 -5.224 17.937 -7.066 1.00 1.00 H new ATOM 0 HG22 THR A 10 -5.319 17.386 -8.756 1.00 1.00 H new ATOM 0 HG23 THR A 10 -4.715 16.286 -7.494 1.00 1.00 H new ATOM 152 N TRP A 11 -0.458 17.905 -8.513 1.00 1.00 N ATOM 153 CA TRP A 11 0.835 18.554 -8.671 1.00 1.00 C ATOM 154 C TRP A 11 1.885 17.537 -9.134 1.00 1.00 C ATOM 155 O TRP A 11 2.823 17.207 -8.409 1.00 1.00 O ATOM 156 CB TRP A 11 1.186 19.272 -7.357 1.00 1.00 C ATOM 157 CG TRP A 11 2.325 20.248 -7.336 1.00 1.00 C ATOM 158 CD1 TRP A 11 3.289 20.411 -8.271 1.00 1.00 C ATOM 159 CD2 TRP A 11 2.610 21.238 -6.304 1.00 1.00 C ATOM 160 NE1 TRP A 11 4.136 21.433 -7.895 1.00 1.00 N ATOM 161 CE2 TRP A 11 3.753 21.990 -6.693 1.00 1.00 C ATOM 162 CE3 TRP A 11 2.007 21.583 -5.078 1.00 1.00 C ATOM 163 CZ2 TRP A 11 4.261 23.038 -5.910 1.00 1.00 C ATOM 164 CZ3 TRP A 11 2.517 22.616 -4.274 1.00 1.00 C ATOM 165 CH2 TRP A 11 3.658 23.328 -4.676 1.00 1.00 C ATOM 0 H TRP A 11 -0.708 17.743 -7.538 1.00 1.00 H new ATOM 0 HA TRP A 11 0.806 19.313 -9.452 1.00 1.00 H new ATOM 0 HB2 TRP A 11 0.294 19.803 -7.025 1.00 1.00 H new ATOM 0 HB3 TRP A 11 1.397 18.506 -6.611 1.00 1.00 H new ATOM 0 HD1 TRP A 11 3.382 19.829 -9.176 1.00 1.00 H new ATOM 0 HE1 TRP A 11 4.944 21.738 -8.438 1.00 1.00 H new ATOM 0 HE3 TRP A 11 1.133 21.041 -4.749 1.00 1.00 H new ATOM 0 HZ2 TRP A 11 5.107 23.615 -6.253 1.00 1.00 H new ATOM 0 HZ3 TRP A 11 2.029 22.863 -3.343 1.00 1.00 H new ATOM 0 HH2 TRP A 11 4.070 24.096 -4.038 1.00 1.00 H new ATOM 176 N SER A 12 1.778 17.094 -10.386 1.00 1.00 N ATOM 177 CA SER A 12 2.665 16.085 -10.942 1.00 1.00 C ATOM 178 C SER A 12 3.895 16.796 -11.510 1.00 1.00 C ATOM 179 O SER A 12 4.128 16.761 -12.716 1.00 1.00 O ATOM 180 CB SER A 12 1.926 15.326 -12.058 1.00 1.00 C ATOM 181 OG SER A 12 0.804 14.619 -11.561 1.00 1.00 O ATOM 0 H SER A 12 1.071 17.428 -11.041 1.00 1.00 H new ATOM 0 HA SER A 12 2.972 15.372 -10.177 1.00 1.00 H new ATOM 0 HB2 SER A 12 1.601 16.031 -12.823 1.00 1.00 H new ATOM 0 HB3 SER A 12 2.612 14.628 -12.538 1.00 1.00 H new ATOM 0 HG SER A 12 0.750 14.733 -10.589 1.00 1.00 H new ATOM 187 N GLY A 13 4.676 17.459 -10.649 1.00 1.00 N ATOM 188 CA GLY A 13 5.802 18.251 -11.119 1.00 1.00 C ATOM 189 C GLY A 13 6.675 18.823 -10.003 1.00 1.00 C ATOM 190 O GLY A 13 6.591 18.408 -8.842 1.00 1.00 O ATOM 0 H GLY A 13 4.546 17.459 -9.637 1.00 1.00 H new ATOM 0 HA2 GLY A 13 6.421 17.632 -11.768 1.00 1.00 H new ATOM 0 HA3 GLY A 13 5.425 19.073 -11.727 1.00 1.00 H new ATOM 194 N VAL A 14 7.535 19.770 -10.398 1.00 1.00 N ATOM 195 CA VAL A 14 8.501 20.437 -9.538 1.00 1.00 C ATOM 196 C VAL A 14 7.763 21.192 -8.435 1.00 1.00 C ATOM 197 O VAL A 14 6.738 21.822 -8.691 1.00 1.00 O ATOM 198 CB VAL A 14 9.404 21.375 -10.360 1.00 1.00 C ATOM 199 CG1 VAL A 14 10.447 22.076 -9.476 1.00 1.00 C ATOM 200 CG2 VAL A 14 10.146 20.599 -11.459 1.00 1.00 C ATOM 0 H VAL A 14 7.573 20.100 -11.362 1.00 1.00 H new ATOM 0 HA VAL A 14 9.148 19.693 -9.074 1.00 1.00 H new ATOM 0 HB VAL A 14 8.750 22.123 -10.808 1.00 1.00 H new ATOM 0 HG11 VAL A 14 11.065 22.729 -10.091 1.00 1.00 H new ATOM 0 HG12 VAL A 14 9.940 22.668 -8.715 1.00 1.00 H new ATOM 0 HG13 VAL A 14 11.077 21.328 -8.994 1.00 1.00 H new ATOM 0 HG21 VAL A 14 10.777 21.284 -12.025 1.00 1.00 H new ATOM 0 HG22 VAL A 14 10.766 19.827 -11.004 1.00 1.00 H new ATOM 0 HG23 VAL A 14 9.422 20.135 -12.129 1.00 1.00 H new ATOM 210 N CYS A 15 8.283 21.104 -7.211 1.00 1.00 N ATOM 211 CA CYS A 15 7.622 21.576 -6.000 1.00 1.00 C ATOM 212 C CYS A 15 8.206 22.889 -5.491 1.00 1.00 C ATOM 213 O CYS A 15 7.484 23.862 -5.306 1.00 1.00 O ATOM 214 CB CYS A 15 7.686 20.500 -4.914 1.00 1.00 C ATOM 215 SG CYS A 15 9.285 19.712 -4.656 1.00 1.00 S ATOM 0 H CYS A 15 9.199 20.692 -7.032 1.00 1.00 H new ATOM 0 HA CYS A 15 6.580 21.773 -6.253 1.00 1.00 H new ATOM 0 HB2 CYS A 15 7.370 20.947 -3.972 1.00 1.00 H new ATOM 0 HB3 CYS A 15 6.959 19.725 -5.158 1.00 1.00 H new ATOM 220 N GLY A 16 9.503 22.896 -5.183 1.00 1.00 N ATOM 221 CA GLY A 16 10.160 23.997 -4.491 1.00 1.00 C ATOM 222 C GLY A 16 9.518 24.400 -3.152 1.00 1.00 C ATOM 223 O GLY A 16 9.846 25.467 -2.638 1.00 1.00 O ATOM 0 H GLY A 16 10.132 22.126 -5.411 1.00 1.00 H new ATOM 0 HA2 GLY A 16 11.200 23.724 -4.310 1.00 1.00 H new ATOM 0 HA3 GLY A 16 10.168 24.866 -5.149 1.00 1.00 H new ATOM 227 N ASN A 17 8.639 23.579 -2.554 1.00 1.00 N ATOM 228 CA ASN A 17 8.001 23.907 -1.277 1.00 1.00 C ATOM 229 C ASN A 17 7.269 22.710 -0.656 1.00 1.00 C ATOM 230 O ASN A 17 6.201 22.303 -1.114 1.00 1.00 O ATOM 231 CB ASN A 17 7.034 25.090 -1.406 1.00 1.00 C ATOM 232 CG ASN A 17 6.650 25.562 -0.009 1.00 1.00 C ATOM 233 OD1 ASN A 17 5.740 25.025 0.614 1.00 1.00 O ATOM 234 ND2 ASN A 17 7.378 26.536 0.525 1.00 1.00 N ATOM 0 H ASN A 17 8.355 22.679 -2.941 1.00 1.00 H new ATOM 0 HA ASN A 17 8.815 24.189 -0.609 1.00 1.00 H new ATOM 0 HB2 ASN A 17 7.502 25.901 -1.964 1.00 1.00 H new ATOM 0 HB3 ASN A 17 6.145 24.792 -1.962 1.00 1.00 H new ATOM 0 HD21 ASN A 17 7.186 26.854 1.475 1.00 1.00 H new ATOM 0 HD22 ASN A 17 8.129 26.966 -0.015 1.00 1.00 H new ATOM 241 N ASN A 18 7.843 22.159 0.416 1.00 1.00 N ATOM 242 CA ASN A 18 7.366 20.981 1.112 1.00 1.00 C ATOM 243 C ASN A 18 5.964 21.167 1.685 1.00 1.00 C ATOM 244 O ASN A 18 5.069 20.351 1.474 1.00 1.00 O ATOM 245 CB ASN A 18 8.379 20.678 2.220 1.00 1.00 C ATOM 246 CG ASN A 18 8.351 19.200 2.524 1.00 1.00 C ATOM 247 OD1 ASN A 18 9.128 18.446 1.950 1.00 1.00 O ATOM 248 ND2 ASN A 18 7.410 18.757 3.338 1.00 1.00 N ATOM 0 H ASN A 18 8.689 22.545 0.834 1.00 1.00 H new ATOM 0 HA ASN A 18 7.285 20.148 0.413 1.00 1.00 H new ATOM 0 HB2 ASN A 18 9.379 20.979 1.908 1.00 1.00 H new ATOM 0 HB3 ASN A 18 8.139 21.251 3.116 1.00 1.00 H new ATOM 0 HD21 ASN A 18 7.312 17.756 3.507 1.00 1.00 H new ATOM 0 HD22 ASN A 18 6.782 19.416 3.798 1.00 1.00 H new ATOM 255 N ASN A 19 5.803 22.245 2.451 1.00 1.00 N ATOM 256 CA ASN A 19 4.574 22.566 3.164 1.00 1.00 C ATOM 257 C ASN A 19 3.377 22.609 2.216 1.00 1.00 C ATOM 258 O ASN A 19 2.356 21.959 2.476 1.00 1.00 O ATOM 259 CB ASN A 19 4.712 23.898 3.911 1.00 1.00 C ATOM 260 CG ASN A 19 3.404 24.249 4.619 1.00 1.00 C ATOM 261 OD1 ASN A 19 2.760 23.378 5.201 1.00 1.00 O ATOM 262 ND2 ASN A 19 2.980 25.506 4.556 1.00 1.00 N ATOM 0 H ASN A 19 6.542 22.933 2.594 1.00 1.00 H new ATOM 0 HA ASN A 19 4.398 21.775 3.893 1.00 1.00 H new ATOM 0 HB2 ASN A 19 5.521 23.832 4.639 1.00 1.00 H new ATOM 0 HB3 ASN A 19 4.978 24.690 3.210 1.00 1.00 H new ATOM 0 HD21 ASN A 19 2.099 25.770 4.997 1.00 1.00 H new ATOM 0 HD22 ASN A 19 3.535 26.208 4.066 1.00 1.00 H new ATOM 269 N ALA A 20 3.521 23.387 1.139 1.00 1.00 N ATOM 270 CA ALA A 20 2.530 23.514 0.087 1.00 1.00 C ATOM 271 C ALA A 20 2.297 22.159 -0.555 1.00 1.00 C ATOM 272 O ALA A 20 1.152 21.733 -0.633 1.00 1.00 O ATOM 273 CB ALA A 20 2.972 24.515 -0.980 1.00 1.00 C ATOM 0 H ALA A 20 4.352 23.956 0.979 1.00 1.00 H new ATOM 0 HA ALA A 20 1.606 23.881 0.534 1.00 1.00 H new ATOM 0 HB1 ALA A 20 2.206 24.585 -1.752 1.00 1.00 H new ATOM 0 HB2 ALA A 20 3.117 25.494 -0.523 1.00 1.00 H new ATOM 0 HB3 ALA A 20 3.908 24.181 -1.427 1.00 1.00 H new ATOM 279 N CYS A 21 3.366 21.491 -1.007 1.00 1.00 N ATOM 280 CA CYS A 21 3.249 20.192 -1.657 1.00 1.00 C ATOM 281 C CYS A 21 2.362 19.250 -0.838 1.00 1.00 C ATOM 282 O CYS A 21 1.336 18.776 -1.328 1.00 1.00 O ATOM 283 CB CYS A 21 4.630 19.573 -1.877 1.00 1.00 C ATOM 284 SG CYS A 21 4.511 17.833 -2.328 1.00 1.00 S ATOM 0 H CYS A 21 4.323 21.836 -0.931 1.00 1.00 H new ATOM 0 HA CYS A 21 2.780 20.341 -2.629 1.00 1.00 H new ATOM 0 HB2 CYS A 21 5.153 20.118 -2.663 1.00 1.00 H new ATOM 0 HB3 CYS A 21 5.224 19.674 -0.969 1.00 1.00 H new ATOM 289 N LYS A 22 2.741 19.039 0.427 1.00 1.00 N ATOM 290 CA LYS A 22 1.960 18.301 1.409 1.00 1.00 C ATOM 291 C LYS A 22 0.503 18.772 1.393 1.00 1.00 C ATOM 292 O LYS A 22 -0.408 17.980 1.144 1.00 1.00 O ATOM 293 CB LYS A 22 2.587 18.542 2.794 1.00 1.00 C ATOM 294 CG LYS A 22 1.715 18.047 3.961 1.00 1.00 C ATOM 295 CD LYS A 22 2.318 18.374 5.334 1.00 1.00 C ATOM 296 CE LYS A 22 2.745 19.840 5.540 1.00 1.00 C ATOM 297 NZ LYS A 22 1.771 20.839 5.040 1.00 1.00 N ATOM 0 H LYS A 22 3.624 19.389 0.800 1.00 1.00 H new ATOM 0 HA LYS A 22 1.968 17.237 1.174 1.00 1.00 H new ATOM 0 HB2 LYS A 22 3.555 18.042 2.837 1.00 1.00 H new ATOM 0 HB3 LYS A 22 2.774 19.609 2.918 1.00 1.00 H new ATOM 0 HG2 LYS A 22 0.726 18.499 3.887 1.00 1.00 H new ATOM 0 HG3 LYS A 22 1.580 16.969 3.876 1.00 1.00 H new ATOM 0 HD2 LYS A 22 1.589 18.115 6.102 1.00 1.00 H new ATOM 0 HD3 LYS A 22 3.187 17.735 5.491 1.00 1.00 H new ATOM 0 HE2 LYS A 22 2.909 20.012 6.604 1.00 1.00 H new ATOM 0 HE3 LYS A 22 3.700 20.001 5.040 1.00 1.00 H new ATOM 0 HZ1 LYS A 22 2.000 21.774 5.434 1.00 1.00 H new ATOM 0 HZ2 LYS A 22 1.817 20.880 4.002 1.00 1.00 H new ATOM 0 HZ3 LYS A 22 0.811 20.565 5.333 1.00 1.00 H new ATOM 311 N ASN A 23 0.298 20.051 1.741 1.00 1.00 N ATOM 312 CA ASN A 23 -1.027 20.633 1.919 1.00 1.00 C ATOM 313 C ASN A 23 -1.852 20.376 0.669 1.00 1.00 C ATOM 314 O ASN A 23 -2.769 19.569 0.696 1.00 1.00 O ATOM 315 CB ASN A 23 -0.905 22.136 2.229 1.00 1.00 C ATOM 316 CG ASN A 23 -2.230 22.904 2.176 1.00 1.00 C ATOM 317 OD1 ASN A 23 -3.319 22.339 2.219 1.00 1.00 O ATOM 318 ND2 ASN A 23 -2.148 24.228 2.084 1.00 1.00 N ATOM 0 H ASN A 23 1.058 20.711 1.907 1.00 1.00 H new ATOM 0 HA ASN A 23 -1.534 20.169 2.765 1.00 1.00 H new ATOM 0 HB2 ASN A 23 -0.469 22.256 3.221 1.00 1.00 H new ATOM 0 HB3 ASN A 23 -0.210 22.585 1.520 1.00 1.00 H new ATOM 0 HD21 ASN A 23 -2.998 24.790 2.048 1.00 1.00 H new ATOM 0 HD22 ASN A 23 -1.235 24.681 2.049 1.00 1.00 H new ATOM 325 N GLN A 24 -1.481 21.023 -0.432 1.00 1.00 N ATOM 326 CA GLN A 24 -2.096 20.885 -1.737 1.00 1.00 C ATOM 327 C GLN A 24 -2.406 19.421 -2.043 1.00 1.00 C ATOM 328 O GLN A 24 -3.543 19.128 -2.412 1.00 1.00 O ATOM 329 CB GLN A 24 -1.162 21.571 -2.747 1.00 1.00 C ATOM 330 CG GLN A 24 -1.709 21.708 -4.173 1.00 1.00 C ATOM 331 CD GLN A 24 -1.838 20.387 -4.919 1.00 1.00 C ATOM 332 OE1 GLN A 24 -2.780 20.193 -5.677 1.00 1.00 O ATOM 333 NE2 GLN A 24 -0.910 19.455 -4.721 1.00 1.00 N ATOM 0 H GLN A 24 -0.707 21.687 -0.433 1.00 1.00 H new ATOM 0 HA GLN A 24 -3.069 21.374 -1.788 1.00 1.00 H new ATOM 0 HB2 GLN A 24 -0.921 22.566 -2.373 1.00 1.00 H new ATOM 0 HB3 GLN A 24 -0.228 21.011 -2.788 1.00 1.00 H new ATOM 0 HG2 GLN A 24 -2.688 22.186 -4.131 1.00 1.00 H new ATOM 0 HG3 GLN A 24 -1.055 22.370 -4.740 1.00 1.00 H new ATOM 0 HE21 GLN A 24 -0.133 19.636 -4.086 1.00 1.00 H new ATOM 0 HE22 GLN A 24 -0.975 18.559 -5.205 1.00 1.00 H new ATOM 342 N CYS A 25 -1.447 18.503 -1.863 1.00 1.00 N ATOM 343 CA CYS A 25 -1.723 17.104 -2.151 1.00 1.00 C ATOM 344 C CYS A 25 -2.928 16.606 -1.363 1.00 1.00 C ATOM 345 O CYS A 25 -3.917 16.192 -1.961 1.00 1.00 O ATOM 346 CB CYS A 25 -0.542 16.175 -1.879 1.00 1.00 C ATOM 347 SG CYS A 25 -1.013 14.489 -2.321 1.00 1.00 S ATOM 0 H CYS A 25 -0.504 18.702 -1.530 1.00 1.00 H new ATOM 0 HA CYS A 25 -1.929 17.072 -3.221 1.00 1.00 H new ATOM 0 HB2 CYS A 25 0.326 16.489 -2.459 1.00 1.00 H new ATOM 0 HB3 CYS A 25 -0.258 16.224 -0.828 1.00 1.00 H new ATOM 352 N ILE A 26 -2.849 16.630 -0.031 1.00 1.00 N ATOM 353 CA ILE A 26 -3.866 15.979 0.797 1.00 1.00 C ATOM 354 C ILE A 26 -5.141 16.833 0.894 1.00 1.00 C ATOM 355 O ILE A 26 -6.216 16.357 1.275 1.00 1.00 O ATOM 356 CB ILE A 26 -3.268 15.587 2.160 1.00 1.00 C ATOM 357 CG1 ILE A 26 -3.135 16.773 3.126 1.00 1.00 C ATOM 358 CG2 ILE A 26 -1.910 14.911 1.927 1.00 1.00 C ATOM 359 CD1 ILE A 26 -2.460 16.398 4.449 1.00 1.00 C ATOM 0 H ILE A 26 -2.102 17.087 0.492 1.00 1.00 H new ATOM 0 HA ILE A 26 -4.182 15.051 0.320 1.00 1.00 H new ATOM 0 HB ILE A 26 -3.957 14.894 2.642 1.00 1.00 H new ATOM 0 HG12 ILE A 26 -2.561 17.564 2.644 1.00 1.00 H new ATOM 0 HG13 ILE A 26 -4.125 17.178 3.333 1.00 1.00 H new ATOM 0 HG21 ILE A 26 -1.475 14.628 2.886 1.00 1.00 H new ATOM 0 HG22 ILE A 26 -2.047 14.020 1.314 1.00 1.00 H new ATOM 0 HG23 ILE A 26 -1.242 15.604 1.416 1.00 1.00 H new ATOM 0 HD11 ILE A 26 -2.396 17.279 5.087 1.00 1.00 H new ATOM 0 HD12 ILE A 26 -3.046 15.628 4.951 1.00 1.00 H new ATOM 0 HD13 ILE A 26 -1.457 16.020 4.251 1.00 1.00 H new ATOM 371 N ASN A 27 -5.026 18.107 0.519 1.00 1.00 N ATOM 372 CA ASN A 27 -6.115 19.063 0.505 1.00 1.00 C ATOM 373 C ASN A 27 -6.966 18.797 -0.730 1.00 1.00 C ATOM 374 O ASN A 27 -8.162 18.541 -0.599 1.00 1.00 O ATOM 375 CB ASN A 27 -5.510 20.466 0.549 1.00 1.00 C ATOM 376 CG ASN A 27 -6.513 21.593 0.727 1.00 1.00 C ATOM 377 OD1 ASN A 27 -7.649 21.520 0.275 1.00 1.00 O ATOM 378 ND2 ASN A 27 -6.078 22.658 1.394 1.00 1.00 N ATOM 0 H ASN A 27 -4.141 18.507 0.208 1.00 1.00 H new ATOM 0 HA ASN A 27 -6.773 18.970 1.369 1.00 1.00 H new ATOM 0 HB2 ASN A 27 -4.789 20.509 1.366 1.00 1.00 H new ATOM 0 HB3 ASN A 27 -4.956 20.635 -0.374 1.00 1.00 H new ATOM 0 HD21 ASN A 27 -6.698 23.454 1.545 1.00 1.00 H new ATOM 0 HD22 ASN A 27 -5.124 22.679 1.755 1.00 1.00 H new ATOM 385 N LEU A 28 -6.344 18.744 -1.913 1.00 1.00 N ATOM 386 CA LEU A 28 -7.043 18.384 -3.135 1.00 1.00 C ATOM 387 C LEU A 28 -7.305 16.872 -3.159 1.00 1.00 C ATOM 388 O LEU A 28 -8.431 16.451 -2.879 1.00 1.00 O ATOM 389 CB LEU A 28 -6.290 18.904 -4.368 1.00 1.00 C ATOM 390 CG LEU A 28 -6.626 20.375 -4.682 1.00 1.00 C ATOM 391 CD1 LEU A 28 -5.921 21.343 -3.725 1.00 1.00 C ATOM 392 CD2 LEU A 28 -6.239 20.705 -6.127 1.00 1.00 C ATOM 0 H LEU A 28 -5.353 18.948 -2.042 1.00 1.00 H new ATOM 0 HA LEU A 28 -8.018 18.870 -3.162 1.00 1.00 H new ATOM 0 HB2 LEU A 28 -5.217 18.806 -4.204 1.00 1.00 H new ATOM 0 HB3 LEU A 28 -6.538 18.285 -5.230 1.00 1.00 H new ATOM 0 HG LEU A 28 -7.701 20.499 -4.549 1.00 1.00 H new ATOM 0 HD11 LEU A 28 -6.187 22.368 -3.983 1.00 1.00 H new ATOM 0 HD12 LEU A 28 -6.233 21.134 -2.702 1.00 1.00 H new ATOM 0 HD13 LEU A 28 -4.842 21.216 -3.809 1.00 1.00 H new ATOM 0 HD21 LEU A 28 -6.480 21.747 -6.339 1.00 1.00 H new ATOM 0 HD22 LEU A 28 -5.169 20.545 -6.263 1.00 1.00 H new ATOM 0 HD23 LEU A 28 -6.792 20.058 -6.808 1.00 1.00 H new ATOM 404 N GLU A 29 -6.285 16.025 -3.350 1.00 1.00 N ATOM 405 CA GLU A 29 -6.511 14.581 -3.363 1.00 1.00 C ATOM 406 C GLU A 29 -6.443 14.111 -1.905 1.00 1.00 C ATOM 407 O GLU A 29 -6.377 14.946 -1.010 1.00 1.00 O ATOM 408 CB GLU A 29 -5.594 13.839 -4.363 1.00 1.00 C ATOM 409 CG GLU A 29 -4.070 13.965 -4.203 1.00 1.00 C ATOM 410 CD GLU A 29 -3.456 15.106 -5.014 1.00 1.00 C ATOM 411 OE1 GLU A 29 -2.541 14.856 -5.797 1.00 1.00 O ATOM 412 OE2 GLU A 29 -3.978 16.348 -4.848 1.00 1.00 O ATOM 0 H GLU A 29 -5.316 16.310 -3.494 1.00 1.00 H new ATOM 0 HA GLU A 29 -7.497 14.330 -3.753 1.00 1.00 H new ATOM 0 HB2 GLU A 29 -5.844 12.779 -4.317 1.00 1.00 H new ATOM 0 HB3 GLU A 29 -5.851 14.184 -5.365 1.00 1.00 H new ATOM 0 HG2 GLU A 29 -3.836 14.114 -3.149 1.00 1.00 H new ATOM 0 HG3 GLU A 29 -3.604 13.027 -4.503 1.00 1.00 H new ATOM 420 N LYS A 30 -6.594 12.816 -1.621 1.00 1.00 N ATOM 421 CA LYS A 30 -6.814 12.329 -0.252 1.00 1.00 C ATOM 422 C LYS A 30 -5.683 11.477 0.326 1.00 1.00 C ATOM 423 O LYS A 30 -5.884 10.784 1.325 1.00 1.00 O ATOM 424 CB LYS A 30 -8.224 11.728 -0.141 1.00 1.00 C ATOM 425 CG LYS A 30 -9.295 12.821 -0.342 1.00 1.00 C ATOM 426 CD LYS A 30 -9.421 13.763 0.875 1.00 1.00 C ATOM 427 CE LYS A 30 -9.763 15.222 0.519 1.00 1.00 C ATOM 428 NZ LYS A 30 -8.657 15.946 -0.147 1.00 1.00 N ATOM 0 H LYS A 30 -6.568 12.078 -2.325 1.00 1.00 H new ATOM 0 HA LYS A 30 -6.775 13.188 0.418 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -8.351 10.944 -0.888 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -8.351 11.261 0.836 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -9.048 13.408 -1.226 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -10.259 12.349 -0.532 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -10.191 13.375 1.541 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -8.483 13.748 1.429 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -10.637 15.233 -0.132 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -10.038 15.754 1.430 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -8.653 16.938 0.167 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -7.751 15.500 0.101 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -8.789 15.910 -1.178 1.00 1.00 H new ATOM 442 N ALA A 31 -4.521 11.495 -0.329 1.00 1.00 N ATOM 443 CA ALA A 31 -3.257 10.943 0.154 1.00 1.00 C ATOM 444 C ALA A 31 -2.968 11.269 1.631 1.00 1.00 C ATOM 445 O ALA A 31 -3.613 12.142 2.211 1.00 1.00 O ATOM 446 CB ALA A 31 -2.163 11.564 -0.703 1.00 1.00 C ATOM 0 H ALA A 31 -4.433 11.915 -1.254 1.00 1.00 H new ATOM 0 HA ALA A 31 -3.302 9.856 0.083 1.00 1.00 H new ATOM 0 HB1 ALA A 31 -1.192 11.185 -0.384 1.00 1.00 H new ATOM 0 HB2 ALA A 31 -2.328 11.304 -1.749 1.00 1.00 H new ATOM 0 HB3 ALA A 31 -2.184 12.648 -0.591 1.00 1.00 H new ATOM 452 N ARG A 32 -2.004 10.572 2.251 1.00 1.00 N ATOM 453 CA ARG A 32 -1.733 10.722 3.682 1.00 1.00 C ATOM 454 C ARG A 32 -0.758 11.861 3.971 1.00 1.00 C ATOM 455 O ARG A 32 -1.166 12.865 4.547 1.00 1.00 O ATOM 456 CB ARG A 32 -1.258 9.393 4.301 1.00 1.00 C ATOM 457 CG ARG A 32 -2.267 8.234 4.218 1.00 1.00 C ATOM 458 CD ARG A 32 -3.384 8.262 5.280 1.00 1.00 C ATOM 459 NE ARG A 32 -4.242 9.455 5.201 1.00 1.00 N ATOM 460 CZ ARG A 32 -4.987 9.798 4.138 1.00 1.00 C ATOM 461 NH1 ARG A 32 -5.189 8.927 3.148 1.00 1.00 N ATOM 462 NH2 ARG A 32 -5.497 11.026 4.036 1.00 1.00 N ATOM 0 H ARG A 32 -1.400 9.899 1.780 1.00 1.00 H new ATOM 0 HA ARG A 32 -2.675 10.993 4.160 1.00 1.00 H new ATOM 0 HB2 ARG A 32 -0.337 9.088 3.804 1.00 1.00 H new ATOM 0 HB3 ARG A 32 -1.013 9.566 5.349 1.00 1.00 H new ATOM 0 HG2 ARG A 32 -2.726 8.243 3.230 1.00 1.00 H new ATOM 0 HG3 ARG A 32 -1.724 7.293 4.309 1.00 1.00 H new ATOM 0 HD2 ARG A 32 -4.003 7.372 5.168 1.00 1.00 H new ATOM 0 HD3 ARG A 32 -2.933 8.214 6.271 1.00 1.00 H new ATOM 0 HE ARG A 32 -4.273 10.068 6.016 1.00 1.00 H new ATOM 0 HH11 ARG A 32 -4.777 7.995 3.196 1.00 1.00 H new ATOM 0 HH12 ARG A 32 -5.756 9.193 2.343 1.00 1.00 H new ATOM 0 HH21 ARG A 32 -5.322 11.713 4.769 1.00 1.00 H new ATOM 0 HH22 ARG A 32 -6.062 11.278 3.225 1.00 1.00 H new ATOM 476 N HIS A 33 0.535 11.673 3.695 1.00 1.00 N ATOM 477 CA HIS A 33 1.517 12.752 3.715 1.00 1.00 C ATOM 478 C HIS A 33 1.949 13.096 2.289 1.00 1.00 C ATOM 479 O HIS A 33 1.718 12.319 1.361 1.00 1.00 O ATOM 480 CB HIS A 33 2.680 12.442 4.670 1.00 1.00 C ATOM 481 CG HIS A 33 3.249 11.049 4.603 1.00 1.00 C ATOM 482 ND1 HIS A 33 2.603 9.961 5.169 1.00 1.00 N ATOM 483 CD2 HIS A 33 4.460 10.565 4.171 1.00 1.00 C ATOM 484 CE1 HIS A 33 3.418 8.902 5.045 1.00 1.00 C ATOM 485 NE2 HIS A 33 4.567 9.204 4.441 1.00 1.00 N ATOM 0 H HIS A 33 0.928 10.764 3.451 1.00 1.00 H new ATOM 0 HA HIS A 33 1.057 13.652 4.123 1.00 1.00 H new ATOM 0 HB2 HIS A 33 3.485 13.150 4.469 1.00 1.00 H new ATOM 0 HB3 HIS A 33 2.342 12.624 5.690 1.00 1.00 H new ATOM 0 HD2 HIS A 33 5.223 11.158 3.689 1.00 1.00 H new ATOM 0 HE1 HIS A 33 3.170 7.912 5.397 1.00 1.00 H new ATOM 0 HE2 HIS A 33 5.346 8.581 4.226 1.00 1.00 H new ATOM 493 N GLY A 34 2.609 14.245 2.135 1.00 1.00 N ATOM 494 CA GLY A 34 3.285 14.664 0.921 1.00 1.00 C ATOM 495 C GLY A 34 4.479 15.514 1.329 1.00 1.00 C ATOM 496 O GLY A 34 4.536 15.929 2.487 1.00 1.00 O ATOM 0 H GLY A 34 2.686 14.931 2.886 1.00 1.00 H new ATOM 0 HA2 GLY A 34 3.611 13.797 0.346 1.00 1.00 H new ATOM 0 HA3 GLY A 34 2.609 15.234 0.284 1.00 1.00 H new ATOM 500 N SER A 35 5.452 15.711 0.436 1.00 1.00 N ATOM 501 CA SER A 35 6.673 16.462 0.702 1.00 1.00 C ATOM 502 C SER A 35 7.429 16.696 -0.607 1.00 1.00 C ATOM 503 O SER A 35 7.305 15.943 -1.574 1.00 1.00 O ATOM 504 CB SER A 35 7.564 15.710 1.707 1.00 1.00 C ATOM 505 OG SER A 35 7.154 15.972 3.036 1.00 1.00 O ATOM 0 H SER A 35 5.408 15.342 -0.514 1.00 1.00 H new ATOM 0 HA SER A 35 6.406 17.425 1.138 1.00 1.00 H new ATOM 0 HB2 SER A 35 7.516 14.639 1.511 1.00 1.00 H new ATOM 0 HB3 SER A 35 8.603 16.012 1.576 1.00 1.00 H new ATOM 0 HG SER A 35 6.178 15.909 3.096 1.00 1.00 H new ATOM 511 N CYS A 36 8.238 17.752 -0.621 1.00 1.00 N ATOM 512 CA CYS A 36 8.973 18.220 -1.782 1.00 1.00 C ATOM 513 C CYS A 36 10.275 17.430 -1.894 1.00 1.00 C ATOM 514 O CYS A 36 11.376 17.970 -1.779 1.00 1.00 O ATOM 515 CB CYS A 36 9.180 19.731 -1.632 1.00 1.00 C ATOM 516 SG CYS A 36 10.076 20.569 -2.948 1.00 1.00 S ATOM 0 H CYS A 36 8.402 18.323 0.208 1.00 1.00 H new ATOM 0 HA CYS A 36 8.430 18.055 -2.712 1.00 1.00 H new ATOM 0 HB2 CYS A 36 8.200 20.199 -1.538 1.00 1.00 H new ATOM 0 HB3 CYS A 36 9.709 19.909 -0.696 1.00 1.00 H new ATOM 521 N ASN A 37 10.133 16.114 -2.056 1.00 1.00 N ATOM 522 CA ASN A 37 11.257 15.190 -2.049 1.00 1.00 C ATOM 523 C ASN A 37 12.227 15.490 -3.193 1.00 1.00 C ATOM 524 O ASN A 37 11.819 15.993 -4.243 1.00 1.00 O ATOM 525 CB ASN A 37 10.753 13.750 -2.146 1.00 1.00 C ATOM 526 CG ASN A 37 11.922 12.779 -2.285 1.00 1.00 C ATOM 527 OD1 ASN A 37 12.838 12.793 -1.469 1.00 1.00 O ATOM 528 ND2 ASN A 37 11.951 11.991 -3.353 1.00 1.00 N ATOM 0 H ASN A 37 9.230 15.662 -2.196 1.00 1.00 H new ATOM 0 HA ASN A 37 11.795 15.317 -1.110 1.00 1.00 H new ATOM 0 HB2 ASN A 37 10.171 13.502 -1.258 1.00 1.00 H new ATOM 0 HB3 ASN A 37 10.086 13.649 -3.002 1.00 1.00 H new ATOM 0 HD21 ASN A 37 12.749 11.376 -3.512 1.00 1.00 H new ATOM 0 HD22 ASN A 37 11.175 12.000 -4.015 1.00 1.00 H new ATOM 535 N TYR A 38 13.505 15.156 -2.974 1.00 1.00 N ATOM 536 CA TYR A 38 14.565 15.300 -3.954 1.00 1.00 C ATOM 537 C TYR A 38 14.602 14.106 -4.919 1.00 1.00 C ATOM 538 O TYR A 38 13.612 13.836 -5.602 1.00 1.00 O ATOM 539 CB TYR A 38 15.912 15.638 -3.280 1.00 1.00 C ATOM 540 CG TYR A 38 17.027 15.981 -4.263 1.00 1.00 C ATOM 541 CD1 TYR A 38 16.767 16.871 -5.321 1.00 1.00 C ATOM 542 CD2 TYR A 38 18.211 15.214 -4.289 1.00 1.00 C ATOM 543 CE1 TYR A 38 17.599 16.894 -6.449 1.00 1.00 C ATOM 544 CE2 TYR A 38 19.015 15.201 -5.443 1.00 1.00 C ATOM 545 CZ TYR A 38 18.675 16.001 -6.546 1.00 1.00 C ATOM 546 OH TYR A 38 19.376 15.901 -7.710 1.00 1.00 O ATOM 0 H TYR A 38 13.828 14.770 -2.087 1.00 1.00 H new ATOM 0 HA TYR A 38 14.348 16.161 -4.587 1.00 1.00 H new ATOM 0 HB2 TYR A 38 15.767 16.479 -2.603 1.00 1.00 H new ATOM 0 HB3 TYR A 38 16.226 14.790 -2.672 1.00 1.00 H new ATOM 0 HD1 TYR A 38 15.921 17.540 -5.264 1.00 1.00 H new ATOM 0 HD2 TYR A 38 18.500 14.637 -3.423 1.00 1.00 H new ATOM 0 HE1 TYR A 38 17.411 17.600 -7.244 1.00 1.00 H new ATOM 0 HE2 TYR A 38 19.894 14.575 -5.481 1.00 1.00 H new ATOM 0 HH TYR A 38 18.887 16.357 -8.427 1.00 1.00 H new ATOM 556 N VAL A 39 15.751 13.427 -5.014 1.00 1.00 N ATOM 557 CA VAL A 39 16.098 12.433 -6.022 1.00 1.00 C ATOM 558 C VAL A 39 16.264 13.159 -7.366 1.00 1.00 C ATOM 559 O VAL A 39 15.698 14.232 -7.581 1.00 1.00 O ATOM 560 CB VAL A 39 15.107 11.246 -6.041 1.00 1.00 C ATOM 561 CG1 VAL A 39 15.506 10.177 -7.067 1.00 1.00 C ATOM 562 CG2 VAL A 39 15.060 10.582 -4.657 1.00 1.00 C ATOM 0 H VAL A 39 16.507 13.570 -4.344 1.00 1.00 H new ATOM 0 HA VAL A 39 17.048 11.956 -5.781 1.00 1.00 H new ATOM 0 HB VAL A 39 14.133 11.651 -6.315 1.00 1.00 H new ATOM 0 HG11 VAL A 39 14.781 9.363 -7.045 1.00 1.00 H new ATOM 0 HG12 VAL A 39 15.526 10.618 -8.063 1.00 1.00 H new ATOM 0 HG13 VAL A 39 16.495 9.789 -6.823 1.00 1.00 H new ATOM 0 HG21 VAL A 39 14.360 9.747 -4.678 1.00 1.00 H new ATOM 0 HG22 VAL A 39 16.053 10.217 -4.395 1.00 1.00 H new ATOM 0 HG23 VAL A 39 14.734 11.311 -3.915 1.00 1.00 H new ATOM 572 N PHE A 40 17.058 12.597 -8.278 1.00 1.00 N ATOM 573 CA PHE A 40 17.275 13.176 -9.600 1.00 1.00 C ATOM 574 C PHE A 40 15.933 13.459 -10.303 1.00 1.00 C ATOM 575 O PHE A 40 14.949 12.759 -10.045 1.00 1.00 O ATOM 576 CB PHE A 40 18.152 12.211 -10.415 1.00 1.00 C ATOM 577 CG PHE A 40 18.345 12.531 -11.886 1.00 1.00 C ATOM 578 CD1 PHE A 40 17.394 12.100 -12.832 1.00 1.00 C ATOM 579 CD2 PHE A 40 19.495 13.220 -12.318 1.00 1.00 C ATOM 580 CE1 PHE A 40 17.565 12.405 -14.194 1.00 1.00 C ATOM 581 CE2 PHE A 40 19.665 13.522 -13.680 1.00 1.00 C ATOM 582 CZ PHE A 40 18.699 13.119 -14.617 1.00 1.00 C ATOM 0 H PHE A 40 17.568 11.728 -8.119 1.00 1.00 H new ATOM 0 HA PHE A 40 17.787 14.134 -9.508 1.00 1.00 H new ATOM 0 HB2 PHE A 40 19.135 12.168 -9.946 1.00 1.00 H new ATOM 0 HB3 PHE A 40 17.719 11.214 -10.339 1.00 1.00 H new ATOM 0 HD1 PHE A 40 16.532 11.534 -12.510 1.00 1.00 H new ATOM 0 HD2 PHE A 40 20.247 13.517 -11.602 1.00 1.00 H new ATOM 0 HE1 PHE A 40 16.825 12.091 -14.915 1.00 1.00 H new ATOM 0 HE2 PHE A 40 20.540 14.065 -14.007 1.00 1.00 H new ATOM 0 HZ PHE A 40 18.828 13.358 -15.662 1.00 1.00 H new ATOM 592 N PRO A 41 15.850 14.467 -11.186 1.00 1.00 N ATOM 593 CA PRO A 41 16.864 15.481 -11.419 1.00 1.00 C ATOM 594 C PRO A 41 16.755 16.581 -10.358 1.00 1.00 C ATOM 595 O PRO A 41 17.738 16.892 -9.688 1.00 1.00 O ATOM 596 CB PRO A 41 16.584 16.002 -12.831 1.00 1.00 C ATOM 597 CG PRO A 41 15.081 15.791 -13.031 1.00 1.00 C ATOM 598 CD PRO A 41 14.743 14.606 -12.120 1.00 1.00 C ATOM 0 HA PRO A 41 17.881 15.096 -11.345 1.00 1.00 H new ATOM 0 HB2 PRO A 41 16.852 17.054 -12.925 1.00 1.00 H new ATOM 0 HB3 PRO A 41 17.163 15.457 -13.576 1.00 1.00 H new ATOM 0 HG2 PRO A 41 14.514 16.680 -12.755 1.00 1.00 H new ATOM 0 HG3 PRO A 41 14.845 15.573 -14.072 1.00 1.00 H new ATOM 0 HD2 PRO A 41 13.808 14.781 -11.588 1.00 1.00 H new ATOM 0 HD3 PRO A 41 14.612 13.695 -12.703 1.00 1.00 H new ATOM 606 N ALA A 42 15.555 17.151 -10.210 1.00 1.00 N ATOM 607 CA ALA A 42 15.222 18.230 -9.291 1.00 1.00 C ATOM 608 C ALA A 42 14.222 17.724 -8.248 1.00 1.00 C ATOM 609 O ALA A 42 13.747 16.588 -8.336 1.00 1.00 O ATOM 610 CB ALA A 42 14.629 19.394 -10.092 1.00 1.00 C ATOM 0 H ALA A 42 14.750 16.852 -10.761 1.00 1.00 H new ATOM 0 HA ALA A 42 16.116 18.574 -8.770 1.00 1.00 H new ATOM 0 HB1 ALA A 42 14.375 20.210 -9.415 1.00 1.00 H new ATOM 0 HB2 ALA A 42 15.359 19.743 -10.822 1.00 1.00 H new ATOM 0 HB3 ALA A 42 13.730 19.059 -10.610 1.00 1.00 H new ATOM 616 N HIS A 43 13.872 18.573 -7.278 1.00 1.00 N ATOM 617 CA HIS A 43 12.818 18.260 -6.324 1.00 1.00 C ATOM 618 C HIS A 43 11.471 18.148 -7.042 1.00 1.00 C ATOM 619 O HIS A 43 11.240 18.855 -8.022 1.00 1.00 O ATOM 620 CB HIS A 43 12.737 19.335 -5.235 1.00 1.00 C ATOM 621 CG HIS A 43 13.891 19.375 -4.272 1.00 1.00 C ATOM 622 ND1 HIS A 43 13.773 18.917 -2.968 1.00 1.00 N ATOM 623 CD2 HIS A 43 15.165 19.881 -4.366 1.00 1.00 C ATOM 624 CE1 HIS A 43 14.951 19.132 -2.362 1.00 1.00 C ATOM 625 NE2 HIS A 43 15.849 19.703 -3.168 1.00 1.00 N ATOM 0 H HIS A 43 14.308 19.484 -7.137 1.00 1.00 H new ATOM 0 HA HIS A 43 13.055 17.305 -5.855 1.00 1.00 H new ATOM 0 HB2 HIS A 43 12.656 20.309 -5.717 1.00 1.00 H new ATOM 0 HB3 HIS A 43 11.819 19.183 -4.667 1.00 1.00 H new ATOM 0 HD1 HIS A 43 12.945 18.495 -2.548 1.00 1.00 H new ATOM 0 HD2 HIS A 43 15.577 20.351 -5.247 1.00 1.00 H new ATOM 0 HE1 HIS A 43 15.151 18.871 -1.333 1.00 1.00 H new ATOM 633 N LYS A 44 10.575 17.288 -6.548 1.00 1.00 N ATOM 634 CA LYS A 44 9.236 17.118 -7.094 1.00 1.00 C ATOM 635 C LYS A 44 8.241 16.824 -5.975 1.00 1.00 C ATOM 636 O LYS A 44 8.627 16.307 -4.926 1.00 1.00 O ATOM 637 CB LYS A 44 9.219 16.056 -8.205 1.00 1.00 C ATOM 638 CG LYS A 44 9.396 14.593 -7.758 1.00 1.00 C ATOM 639 CD LYS A 44 10.830 14.196 -7.374 1.00 1.00 C ATOM 640 CE LYS A 44 11.722 14.020 -8.611 1.00 1.00 C ATOM 641 NZ LYS A 44 13.142 13.910 -8.235 1.00 1.00 N ATOM 0 H LYS A 44 10.767 16.685 -5.748 1.00 1.00 H new ATOM 0 HA LYS A 44 8.924 18.051 -7.563 1.00 1.00 H new ATOM 0 HB2 LYS A 44 8.273 16.137 -8.741 1.00 1.00 H new ATOM 0 HB3 LYS A 44 10.010 16.294 -8.917 1.00 1.00 H new ATOM 0 HG2 LYS A 44 8.744 14.409 -6.904 1.00 1.00 H new ATOM 0 HG3 LYS A 44 9.058 13.940 -8.563 1.00 1.00 H new ATOM 0 HD2 LYS A 44 11.257 14.959 -6.723 1.00 1.00 H new ATOM 0 HD3 LYS A 44 10.810 13.267 -6.805 1.00 1.00 H new ATOM 0 HE2 LYS A 44 11.418 13.127 -9.157 1.00 1.00 H new ATOM 0 HE3 LYS A 44 11.586 14.867 -9.284 1.00 1.00 H new ATOM 0 HZ1 LYS A 44 13.633 13.290 -8.911 1.00 1.00 H new ATOM 0 HZ2 LYS A 44 13.579 14.854 -8.250 1.00 1.00 H new ATOM 0 HZ3 LYS A 44 13.218 13.508 -7.279 1.00 1.00 H new ATOM 655 N CYS A 45 6.970 17.182 -6.183 1.00 1.00 N ATOM 656 CA CYS A 45 5.972 17.079 -5.125 1.00 1.00 C ATOM 657 C CYS A 45 5.533 15.625 -4.923 1.00 1.00 C ATOM 658 O CYS A 45 4.497 15.211 -5.444 1.00 1.00 O ATOM 659 CB CYS A 45 4.765 17.985 -5.409 1.00 1.00 C ATOM 660 SG CYS A 45 3.486 17.895 -4.136 1.00 1.00 S ATOM 0 H CYS A 45 6.614 17.542 -7.068 1.00 1.00 H new ATOM 0 HA CYS A 45 6.433 17.422 -4.199 1.00 1.00 H new ATOM 0 HB2 CYS A 45 5.107 19.016 -5.498 1.00 1.00 H new ATOM 0 HB3 CYS A 45 4.331 17.709 -6.370 1.00 1.00 H new ATOM 665 N ILE A 46 6.300 14.848 -4.153 1.00 1.00 N ATOM 666 CA ILE A 46 5.981 13.448 -3.897 1.00 1.00 C ATOM 667 C ILE A 46 4.886 13.390 -2.843 1.00 1.00 C ATOM 668 O ILE A 46 4.880 14.175 -1.892 1.00 1.00 O ATOM 669 CB ILE A 46 7.222 12.657 -3.439 1.00 1.00 C ATOM 670 CG1 ILE A 46 8.274 12.519 -4.555 1.00 1.00 C ATOM 671 CG2 ILE A 46 6.850 11.266 -2.888 1.00 1.00 C ATOM 672 CD1 ILE A 46 7.789 11.833 -5.837 1.00 1.00 C ATOM 0 H ILE A 46 7.152 15.172 -3.695 1.00 1.00 H new ATOM 0 HA ILE A 46 5.636 12.984 -4.821 1.00 1.00 H new ATOM 0 HB ILE A 46 7.664 13.239 -2.631 1.00 1.00 H new ATOM 0 HG12 ILE A 46 8.639 13.514 -4.811 1.00 1.00 H new ATOM 0 HG13 ILE A 46 9.123 11.959 -4.163 1.00 1.00 H new ATOM 0 HG21 ILE A 46 7.755 10.744 -2.577 1.00 1.00 H new ATOM 0 HG22 ILE A 46 6.185 11.380 -2.032 1.00 1.00 H new ATOM 0 HG23 ILE A 46 6.347 10.690 -3.665 1.00 1.00 H new ATOM 0 HD11 ILE A 46 8.606 11.787 -6.557 1.00 1.00 H new ATOM 0 HD12 ILE A 46 7.453 10.822 -5.604 1.00 1.00 H new ATOM 0 HD13 ILE A 46 6.962 12.401 -6.263 1.00 1.00 H new ATOM 684 N CYS A 47 3.955 12.453 -3.026 1.00 1.00 N ATOM 685 CA CYS A 47 2.830 12.281 -2.141 1.00 1.00 C ATOM 686 C CYS A 47 2.507 10.801 -1.972 1.00 1.00 C ATOM 687 O CYS A 47 2.643 10.014 -2.906 1.00 1.00 O ATOM 688 CB CYS A 47 1.675 13.125 -2.636 1.00 1.00 C ATOM 689 SG CYS A 47 0.399 13.295 -1.395 1.00 1.00 S ATOM 0 H CYS A 47 3.972 11.792 -3.803 1.00 1.00 H new ATOM 0 HA CYS A 47 3.065 12.636 -1.138 1.00 1.00 H new ATOM 0 HB2 CYS A 47 2.041 14.112 -2.919 1.00 1.00 H new ATOM 0 HB3 CYS A 47 1.252 12.673 -3.533 1.00 1.00 H new ATOM 694 N TYR A 48 2.146 10.426 -0.745 1.00 1.00 N ATOM 695 CA TYR A 48 2.038 9.051 -0.297 1.00 1.00 C ATOM 696 C TYR A 48 0.571 8.621 -0.259 1.00 1.00 C ATOM 697 O TYR A 48 -0.145 8.952 0.694 1.00 1.00 O ATOM 698 CB TYR A 48 2.711 8.964 1.083 1.00 1.00 C ATOM 699 CG TYR A 48 4.207 9.244 1.101 1.00 1.00 C ATOM 700 CD1 TYR A 48 4.698 10.551 0.905 1.00 1.00 C ATOM 701 CD2 TYR A 48 5.111 8.210 1.411 1.00 1.00 C ATOM 702 CE1 TYR A 48 6.079 10.805 0.931 1.00 1.00 C ATOM 703 CE2 TYR A 48 6.492 8.468 1.457 1.00 1.00 C ATOM 704 CZ TYR A 48 6.977 9.760 1.200 1.00 1.00 C ATOM 705 OH TYR A 48 8.319 9.992 1.214 1.00 1.00 O ATOM 0 H TYR A 48 1.914 11.100 -0.015 1.00 1.00 H new ATOM 0 HA TYR A 48 2.538 8.368 -0.983 1.00 1.00 H new ATOM 0 HB2 TYR A 48 2.219 9.669 1.753 1.00 1.00 H new ATOM 0 HB3 TYR A 48 2.541 7.967 1.489 1.00 1.00 H new ATOM 0 HD1 TYR A 48 4.007 11.363 0.734 1.00 1.00 H new ATOM 0 HD2 TYR A 48 4.742 7.215 1.614 1.00 1.00 H new ATOM 0 HE1 TYR A 48 6.449 11.802 0.744 1.00 1.00 H new ATOM 0 HE2 TYR A 48 7.182 7.670 1.691 1.00 1.00 H new ATOM 0 HH TYR A 48 8.793 9.159 1.418 1.00 1.00 H new ATOM 715 N PHE A 49 0.106 7.897 -1.287 1.00 1.00 N ATOM 716 CA PHE A 49 -1.266 7.403 -1.326 1.00 1.00 C ATOM 717 C PHE A 49 -1.295 5.966 -0.791 1.00 1.00 C ATOM 718 O PHE A 49 -0.433 5.181 -1.179 1.00 1.00 O ATOM 719 CB PHE A 49 -1.873 7.401 -2.738 1.00 1.00 C ATOM 720 CG PHE A 49 -1.399 8.387 -3.794 1.00 1.00 C ATOM 721 CD1 PHE A 49 -0.966 9.683 -3.456 1.00 1.00 C ATOM 722 CD2 PHE A 49 -1.642 8.076 -5.145 1.00 1.00 C ATOM 723 CE1 PHE A 49 -0.740 10.638 -4.459 1.00 1.00 C ATOM 724 CE2 PHE A 49 -1.410 9.031 -6.148 1.00 1.00 C ATOM 725 CZ PHE A 49 -0.906 10.297 -5.808 1.00 1.00 C ATOM 0 H PHE A 49 0.666 7.643 -2.101 1.00 1.00 H new ATOM 0 HA PHE A 49 -1.861 8.080 -0.713 1.00 1.00 H new ATOM 0 HB2 PHE A 49 -1.728 6.401 -3.147 1.00 1.00 H new ATOM 0 HB3 PHE A 49 -2.947 7.546 -2.624 1.00 1.00 H new ATOM 0 HD1 PHE A 49 -0.807 9.944 -2.420 1.00 1.00 H new ATOM 0 HD2 PHE A 49 -2.009 7.096 -5.412 1.00 1.00 H new ATOM 0 HE1 PHE A 49 -0.437 11.639 -4.190 1.00 1.00 H new ATOM 0 HE2 PHE A 49 -1.619 8.792 -7.180 1.00 1.00 H new ATOM 0 HZ PHE A 49 -0.648 11.004 -6.582 1.00 1.00 H new ATOM 735 N PRO A 50 -2.278 5.587 0.040 1.00 1.00 N ATOM 736 CA PRO A 50 -2.417 4.254 0.612 1.00 1.00 C ATOM 737 C PRO A 50 -2.877 3.258 -0.453 1.00 1.00 C ATOM 738 O PRO A 50 -4.025 2.820 -0.495 1.00 1.00 O ATOM 739 CB PRO A 50 -3.429 4.414 1.743 1.00 1.00 C ATOM 740 CG PRO A 50 -4.331 5.538 1.232 1.00 1.00 C ATOM 741 CD PRO A 50 -3.343 6.449 0.501 1.00 1.00 C ATOM 0 HA PRO A 50 -1.475 3.855 0.989 1.00 1.00 H new ATOM 0 HB2 PRO A 50 -3.988 3.495 1.919 1.00 1.00 H new ATOM 0 HB3 PRO A 50 -2.946 4.679 2.684 1.00 1.00 H new ATOM 0 HG2 PRO A 50 -5.108 5.164 0.565 1.00 1.00 H new ATOM 0 HG3 PRO A 50 -4.834 6.057 2.048 1.00 1.00 H new ATOM 0 HD2 PRO A 50 -3.824 6.957 -0.335 1.00 1.00 H new ATOM 0 HD3 PRO A 50 -2.959 7.223 1.166 1.00 1.00 H new ATOM 749 N CYS A 51 -1.952 2.886 -1.328 1.00 1.00 N ATOM 750 CA CYS A 51 -2.173 2.025 -2.481 1.00 1.00 C ATOM 751 C CYS A 51 -2.329 0.559 -2.065 1.00 1.00 C ATOM 752 O CYS A 51 -1.579 -0.302 -2.530 1.00 1.00 O ATOM 753 CB CYS A 51 -1.025 2.253 -3.469 1.00 1.00 C ATOM 754 SG CYS A 51 0.623 1.756 -2.913 1.00 1.00 S ATOM 755 OXT CYS A 51 -3.335 0.286 -1.188 1.00 0.00 O ATOM 0 H CYS A 51 -0.982 3.191 -1.249 1.00 1.00 H new ATOM 0 HA CYS A 51 -3.112 2.280 -2.973 1.00 1.00 H new ATOM 0 HB2 CYS A 51 -1.253 1.714 -4.388 1.00 1.00 H new ATOM 0 HB3 CYS A 51 -0.996 3.313 -3.720 1.00 1.00 H new