USER MOD reduce.3.24.130724 H: found=0, std=0, add=249, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 250 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 19 THR OG1 : rot 91:sc= 0.228 USER MOD Set 1.2: A 33 GLN : amide:sc= 0 X(o=0.23,f=0.23) USER MOD Set 2.1: A 8 GLN : amide:sc= -0.669 K(o=-1.7,f=-1.2!) USER MOD Set 2.2: A 27 SER OG : rot 91:sc= -1.05 USER MOD Single : A 6 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -1.55! C(o=-1.5!,f=-7.8!) USER MOD Single : A 14 ASN : amide:sc= -0.0616 X(o=-0.062,f=-0.062) USER MOD Single : A 15 ASN : amide:sc= -0.759 K(o=-0.76,f=-5.3!) USER MOD Single : A 17 SER OG : rot 180:sc= 0.0836 USER MOD Single : A 18 SER OG : rot 14:sc= 0.135 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot -52:sc= -0.111! USER MOD Single : A 29 GLN : amide:sc= -0.0291 X(o=-0.029,f=0) USER MOD Single : A 34 ASN : amide:sc= -0.207 X(o=-0.21,f=-0.0015) USER MOD Single : A 36 GLN : amide:sc= -0.0189 K(o=-0.019,f=-0.79) USER MOD ----------------------------------------------------------------- ATOM 24 N CYS A 3 7.682 1.533 -4.730 1.00 0.00 N ATOM 25 CA CYS A 3 6.488 1.432 -3.847 1.00 0.00 C ATOM 26 C CYS A 3 6.444 2.630 -2.904 1.00 0.00 C ATOM 27 O CYS A 3 7.162 2.691 -1.926 1.00 0.00 O ATOM 28 CB CYS A 3 6.573 0.166 -3.010 1.00 0.00 C ATOM 29 SG CYS A 3 4.910 -0.492 -2.739 1.00 0.00 S ATOM 0 HA CYS A 3 5.593 1.410 -4.468 1.00 0.00 H new ATOM 0 HB2 CYS A 3 7.191 -0.576 -3.516 1.00 0.00 H new ATOM 0 HB3 CYS A 3 7.051 0.381 -2.054 1.00 0.00 H new ATOM 34 N TRP A 4 5.598 3.576 -3.177 1.00 0.00 N ATOM 35 CA TRP A 4 5.511 4.760 -2.282 1.00 0.00 C ATOM 36 C TRP A 4 4.742 4.391 -1.013 1.00 0.00 C ATOM 37 O TRP A 4 4.990 4.924 0.050 1.00 0.00 O ATOM 38 CB TRP A 4 4.811 5.914 -2.980 1.00 0.00 C ATOM 39 CG TRP A 4 3.721 5.411 -3.848 1.00 0.00 C ATOM 40 CD1 TRP A 4 3.800 5.285 -5.181 1.00 0.00 C ATOM 41 CD2 TRP A 4 2.395 4.973 -3.474 1.00 0.00 C ATOM 42 NE1 TRP A 4 2.606 4.816 -5.658 1.00 0.00 N ATOM 43 CE2 TRP A 4 1.701 4.604 -4.645 1.00 0.00 C ATOM 44 CE3 TRP A 4 1.737 4.869 -2.248 1.00 0.00 C ATOM 45 CZ2 TRP A 4 0.393 4.145 -4.604 1.00 0.00 C ATOM 46 CZ3 TRP A 4 0.416 4.403 -2.192 1.00 0.00 C ATOM 47 CH2 TRP A 4 -0.260 4.043 -3.370 1.00 0.00 C ATOM 0 H TRP A 4 4.965 3.583 -3.977 1.00 0.00 H new ATOM 0 HA TRP A 4 6.523 5.071 -2.023 1.00 0.00 H new ATOM 0 HB2 TRP A 4 4.405 6.603 -2.239 1.00 0.00 H new ATOM 0 HB3 TRP A 4 5.530 6.475 -3.577 1.00 0.00 H new ATOM 0 HD1 TRP A 4 4.667 5.517 -5.782 1.00 0.00 H new ATOM 0 HE1 TRP A 4 2.411 4.645 -6.644 1.00 0.00 H new ATOM 0 HE3 TRP A 4 2.248 5.149 -1.338 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -0.117 3.869 -5.515 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -0.085 4.320 -1.239 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -1.279 3.689 -3.324 1.00 0.00 H new ATOM 58 N ALA A 5 3.810 3.481 -1.112 1.00 0.00 N ATOM 59 CA ALA A 5 3.033 3.083 0.096 1.00 0.00 C ATOM 60 C ALA A 5 3.993 2.575 1.169 1.00 0.00 C ATOM 61 O ALA A 5 3.682 2.581 2.342 1.00 0.00 O ATOM 62 CB ALA A 5 2.041 1.972 -0.265 1.00 0.00 C ATOM 0 H ALA A 5 3.554 2.998 -1.973 1.00 0.00 H new ATOM 0 HA ALA A 5 2.484 3.947 0.471 1.00 0.00 H new ATOM 0 HB1 ALA A 5 1.476 1.686 0.622 1.00 0.00 H new ATOM 0 HB2 ALA A 5 1.355 2.332 -1.031 1.00 0.00 H new ATOM 0 HB3 ALA A 5 2.586 1.107 -0.643 1.00 0.00 H new ATOM 68 N GLN A 6 5.157 2.130 0.779 1.00 0.00 N ATOM 69 CA GLN A 6 6.129 1.618 1.762 1.00 0.00 C ATOM 70 C GLN A 6 6.381 2.668 2.854 1.00 0.00 C ATOM 71 O GLN A 6 6.406 2.362 4.030 1.00 0.00 O ATOM 72 CB GLN A 6 7.420 1.275 1.018 1.00 0.00 C ATOM 73 CG GLN A 6 8.351 2.480 1.003 1.00 0.00 C ATOM 74 CD GLN A 6 9.658 2.117 0.295 1.00 0.00 C ATOM 75 OE1 GLN A 6 9.942 0.955 0.078 1.00 0.00 O ATOM 76 NE2 GLN A 6 10.471 3.068 -0.075 1.00 0.00 N ATOM 0 H GLN A 6 5.471 2.103 -0.191 1.00 0.00 H new ATOM 0 HA GLN A 6 5.742 0.724 2.252 1.00 0.00 H new ATOM 0 HB2 GLN A 6 7.913 0.431 1.500 1.00 0.00 H new ATOM 0 HB3 GLN A 6 7.191 0.970 -0.003 1.00 0.00 H new ATOM 0 HG2 GLN A 6 7.871 3.316 0.494 1.00 0.00 H new ATOM 0 HG3 GLN A 6 8.557 2.804 2.023 1.00 0.00 H new ATOM 0 HE21 GLN A 6 10.232 4.043 0.107 1.00 0.00 H new ATOM 0 HE22 GLN A 6 11.345 2.837 -0.547 1.00 0.00 H new ATOM 85 N SER A 7 6.570 3.901 2.471 1.00 0.00 N ATOM 86 CA SER A 7 6.825 4.967 3.482 1.00 0.00 C ATOM 87 C SER A 7 5.870 4.797 4.666 1.00 0.00 C ATOM 88 O SER A 7 6.225 5.047 5.801 1.00 0.00 O ATOM 89 CB SER A 7 6.603 6.337 2.843 1.00 0.00 C ATOM 90 OG SER A 7 6.654 7.338 3.852 1.00 0.00 O ATOM 0 H SER A 7 6.559 4.217 1.501 1.00 0.00 H new ATOM 0 HA SER A 7 7.853 4.890 3.835 1.00 0.00 H new ATOM 0 HB2 SER A 7 7.365 6.527 2.087 1.00 0.00 H new ATOM 0 HB3 SER A 7 5.638 6.363 2.337 1.00 0.00 H new ATOM 0 HG SER A 7 6.514 8.219 3.446 1.00 0.00 H new ATOM 96 N GLN A 8 4.660 4.381 4.413 1.00 0.00 N ATOM 97 CA GLN A 8 3.687 4.205 5.527 1.00 0.00 C ATOM 98 C GLN A 8 3.782 2.779 6.081 1.00 0.00 C ATOM 99 O GLN A 8 3.641 2.556 7.266 1.00 0.00 O ATOM 100 CB GLN A 8 2.271 4.463 5.010 1.00 0.00 C ATOM 101 CG GLN A 8 2.300 5.609 3.999 1.00 0.00 C ATOM 102 CD GLN A 8 0.985 6.388 4.070 1.00 0.00 C ATOM 103 OE1 GLN A 8 0.359 6.450 5.109 1.00 0.00 O ATOM 104 NE2 GLN A 8 0.538 6.989 3.002 1.00 0.00 N ATOM 0 H GLN A 8 4.303 4.156 3.484 1.00 0.00 H new ATOM 0 HA GLN A 8 3.919 4.912 6.323 1.00 0.00 H new ATOM 0 HB2 GLN A 8 1.873 3.562 4.543 1.00 0.00 H new ATOM 0 HB3 GLN A 8 1.609 4.712 5.839 1.00 0.00 H new ATOM 0 HG2 GLN A 8 3.139 6.272 4.209 1.00 0.00 H new ATOM 0 HG3 GLN A 8 2.448 5.216 2.993 1.00 0.00 H new ATOM 0 HE21 GLN A 8 1.064 6.937 2.130 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -0.337 7.511 3.039 1.00 0.00 H new ATOM 113 N GLY A 9 4.027 1.812 5.238 1.00 0.00 N ATOM 114 CA GLY A 9 4.136 0.409 5.732 1.00 0.00 C ATOM 115 C GLY A 9 3.131 -0.491 5.004 1.00 0.00 C ATOM 116 O GLY A 9 2.786 -1.555 5.479 1.00 0.00 O ATOM 0 H GLY A 9 4.156 1.932 4.233 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.148 0.038 5.573 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.950 0.379 6.806 1.00 0.00 H new ATOM 120 N TYR A 10 2.660 -0.084 3.856 1.00 0.00 N ATOM 121 CA TYR A 10 1.686 -0.933 3.112 1.00 0.00 C ATOM 122 C TYR A 10 2.447 -1.804 2.105 1.00 0.00 C ATOM 123 O TYR A 10 3.630 -1.628 1.891 1.00 0.00 O ATOM 124 CB TYR A 10 0.672 -0.036 2.393 1.00 0.00 C ATOM 125 CG TYR A 10 -0.306 0.515 3.406 1.00 0.00 C ATOM 126 CD1 TYR A 10 0.100 1.532 4.272 1.00 0.00 C ATOM 127 CD2 TYR A 10 -1.617 0.013 3.480 1.00 0.00 C ATOM 128 CE1 TYR A 10 -0.794 2.053 5.211 1.00 0.00 C ATOM 129 CE2 TYR A 10 -2.511 0.536 4.419 1.00 0.00 C ATOM 130 CZ TYR A 10 -2.101 1.556 5.286 1.00 0.00 C ATOM 131 OH TYR A 10 -2.984 2.071 6.213 1.00 0.00 O ATOM 0 H TYR A 10 2.906 0.796 3.403 1.00 0.00 H new ATOM 0 HA TYR A 10 1.147 -1.581 3.804 1.00 0.00 H new ATOM 0 HB2 TYR A 10 1.186 0.780 1.884 1.00 0.00 H new ATOM 0 HB3 TYR A 10 0.142 -0.605 1.629 1.00 0.00 H new ATOM 0 HD1 TYR A 10 1.108 1.917 4.216 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -1.933 -0.775 2.813 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -0.477 2.840 5.879 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -3.519 0.153 4.476 1.00 0.00 H new ATOM 0 HH TYR A 10 -3.848 1.616 6.130 1.00 0.00 H new ATOM 141 N ASN A 11 1.789 -2.760 1.506 1.00 0.00 N ATOM 142 CA ASN A 11 2.485 -3.661 0.540 1.00 0.00 C ATOM 143 C ASN A 11 2.599 -2.999 -0.839 1.00 0.00 C ATOM 144 O ASN A 11 2.668 -1.793 -0.960 1.00 0.00 O ATOM 145 CB ASN A 11 1.692 -4.962 0.412 1.00 0.00 C ATOM 146 CG ASN A 11 1.355 -5.498 1.806 1.00 0.00 C ATOM 147 OD1 ASN A 11 1.047 -4.739 2.704 1.00 0.00 O ATOM 148 ND2 ASN A 11 1.403 -6.784 2.027 1.00 0.00 N ATOM 0 H ASN A 11 0.798 -2.957 1.644 1.00 0.00 H new ATOM 0 HA ASN A 11 3.490 -3.864 0.911 1.00 0.00 H new ATOM 0 HB2 ASN A 11 0.776 -4.787 -0.153 1.00 0.00 H new ATOM 0 HB3 ASN A 11 2.272 -5.700 -0.142 1.00 0.00 H new ATOM 0 HD21 ASN A 11 1.182 -7.151 2.953 1.00 0.00 H new ATOM 0 HD22 ASN A 11 1.661 -7.422 1.274 1.00 0.00 H new ATOM 155 N CYS A 12 2.629 -3.798 -1.876 1.00 0.00 N ATOM 156 CA CYS A 12 2.743 -3.258 -3.263 1.00 0.00 C ATOM 157 C CYS A 12 1.939 -4.148 -4.214 1.00 0.00 C ATOM 158 O CYS A 12 2.001 -5.358 -4.143 1.00 0.00 O ATOM 159 CB CYS A 12 4.208 -3.259 -3.696 1.00 0.00 C ATOM 160 SG CYS A 12 5.210 -2.461 -2.420 1.00 0.00 S ATOM 0 H CYS A 12 2.579 -4.815 -1.818 1.00 0.00 H new ATOM 0 HA CYS A 12 2.357 -2.239 -3.289 1.00 0.00 H new ATOM 0 HB2 CYS A 12 4.551 -4.281 -3.857 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.319 -2.732 -4.644 1.00 0.00 H new ATOM 165 N CYS A 13 1.171 -3.561 -5.093 1.00 0.00 N ATOM 166 CA CYS A 13 0.355 -4.362 -6.027 1.00 0.00 C ATOM 167 C CYS A 13 1.234 -4.959 -7.127 1.00 0.00 C ATOM 168 O CYS A 13 2.024 -4.275 -7.744 1.00 0.00 O ATOM 169 CB CYS A 13 -0.682 -3.440 -6.656 1.00 0.00 C ATOM 170 SG CYS A 13 -1.371 -2.345 -5.391 1.00 0.00 S ATOM 0 H CYS A 13 1.079 -2.551 -5.198 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.127 -5.178 -5.489 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.225 -2.851 -7.451 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.477 -4.029 -7.113 1.00 0.00 H new ATOM 175 N ASN A 14 1.088 -6.229 -7.386 1.00 0.00 N ATOM 176 CA ASN A 14 1.901 -6.867 -8.459 1.00 0.00 C ATOM 177 C ASN A 14 1.403 -6.359 -9.813 1.00 0.00 C ATOM 178 O ASN A 14 0.219 -6.360 -10.086 1.00 0.00 O ATOM 179 CB ASN A 14 1.738 -8.387 -8.392 1.00 0.00 C ATOM 180 CG ASN A 14 1.903 -8.856 -6.945 1.00 0.00 C ATOM 181 OD1 ASN A 14 1.045 -9.531 -6.412 1.00 0.00 O ATOM 182 ND2 ASN A 14 2.978 -8.526 -6.284 1.00 0.00 N ATOM 0 H ASN A 14 0.442 -6.852 -6.902 1.00 0.00 H new ATOM 0 HA ASN A 14 2.954 -6.616 -8.329 1.00 0.00 H new ATOM 0 HB2 ASN A 14 0.757 -8.675 -8.769 1.00 0.00 H new ATOM 0 HB3 ASN A 14 2.478 -8.871 -9.029 1.00 0.00 H new ATOM 0 HD21 ASN A 14 3.098 -8.835 -5.319 1.00 0.00 H new ATOM 0 HD22 ASN A 14 3.698 -7.959 -6.732 1.00 0.00 H new ATOM 189 N ASN A 15 2.289 -5.913 -10.660 1.00 0.00 N ATOM 190 CA ASN A 15 1.842 -5.396 -11.983 1.00 0.00 C ATOM 191 C ASN A 15 0.707 -4.392 -11.760 1.00 0.00 C ATOM 192 O ASN A 15 -0.454 -4.745 -11.824 1.00 0.00 O ATOM 193 CB ASN A 15 1.339 -6.557 -12.843 1.00 0.00 C ATOM 194 CG ASN A 15 2.461 -7.581 -13.026 1.00 0.00 C ATOM 195 OD1 ASN A 15 3.439 -7.561 -12.307 1.00 0.00 O ATOM 196 ND2 ASN A 15 2.359 -8.480 -13.965 1.00 0.00 N ATOM 0 H ASN A 15 3.295 -5.884 -10.495 1.00 0.00 H new ATOM 0 HA ASN A 15 2.673 -4.909 -12.493 1.00 0.00 H new ATOM 0 HB2 ASN A 15 0.477 -7.027 -12.370 1.00 0.00 H new ATOM 0 HB3 ASN A 15 1.008 -6.188 -13.813 1.00 0.00 H new ATOM 0 HD21 ASN A 15 3.101 -9.167 -14.096 1.00 0.00 H new ATOM 0 HD22 ASN A 15 1.537 -8.496 -14.569 1.00 0.00 H new ATOM 203 N PRO A 16 1.082 -3.168 -11.491 1.00 0.00 N ATOM 204 CA PRO A 16 0.123 -2.079 -11.234 1.00 0.00 C ATOM 205 C PRO A 16 -0.495 -1.577 -12.543 1.00 0.00 C ATOM 206 O PRO A 16 -1.506 -0.902 -12.544 1.00 0.00 O ATOM 207 CB PRO A 16 0.983 -0.992 -10.581 1.00 0.00 C ATOM 208 CG PRO A 16 2.443 -1.275 -11.003 1.00 0.00 C ATOM 209 CD PRO A 16 2.500 -2.755 -11.421 1.00 0.00 C ATOM 0 HA PRO A 16 -0.715 -2.388 -10.609 1.00 0.00 H new ATOM 0 HB2 PRO A 16 0.670 -0.001 -10.908 1.00 0.00 H new ATOM 0 HB3 PRO A 16 0.881 -1.016 -9.496 1.00 0.00 H new ATOM 0 HG2 PRO A 16 2.740 -0.628 -11.828 1.00 0.00 H new ATOM 0 HG3 PRO A 16 3.130 -1.078 -10.180 1.00 0.00 H new ATOM 0 HD2 PRO A 16 2.998 -2.878 -12.383 1.00 0.00 H new ATOM 0 HD3 PRO A 16 3.053 -3.352 -10.696 1.00 0.00 H new ATOM 217 N SER A 17 0.104 -1.899 -13.656 1.00 0.00 N ATOM 218 CA SER A 17 -0.451 -1.436 -14.959 1.00 0.00 C ATOM 219 C SER A 17 -1.732 -2.209 -15.286 1.00 0.00 C ATOM 220 O SER A 17 -2.366 -1.973 -16.295 1.00 0.00 O ATOM 221 CB SER A 17 0.581 -1.674 -16.063 1.00 0.00 C ATOM 222 OG SER A 17 1.859 -1.871 -15.475 1.00 0.00 O ATOM 0 H SER A 17 0.952 -2.462 -13.720 1.00 0.00 H new ATOM 0 HA SER A 17 -0.682 -0.373 -14.893 1.00 0.00 H new ATOM 0 HB2 SER A 17 0.302 -2.545 -16.656 1.00 0.00 H new ATOM 0 HB3 SER A 17 0.608 -0.822 -16.742 1.00 0.00 H new ATOM 0 HG SER A 17 2.523 -2.026 -16.179 1.00 0.00 H new ATOM 228 N SER A 18 -2.120 -3.132 -14.448 1.00 0.00 N ATOM 229 CA SER A 18 -3.359 -3.911 -14.727 1.00 0.00 C ATOM 230 C SER A 18 -4.098 -4.206 -13.418 1.00 0.00 C ATOM 231 O SER A 18 -4.781 -5.202 -13.295 1.00 0.00 O ATOM 232 CB SER A 18 -2.986 -5.229 -15.407 1.00 0.00 C ATOM 233 OG SER A 18 -2.781 -5.000 -16.795 1.00 0.00 O ATOM 0 H SER A 18 -1.634 -3.379 -13.586 1.00 0.00 H new ATOM 0 HA SER A 18 -4.008 -3.329 -15.381 1.00 0.00 H new ATOM 0 HB2 SER A 18 -2.082 -5.641 -14.957 1.00 0.00 H new ATOM 0 HB3 SER A 18 -3.778 -5.964 -15.261 1.00 0.00 H new ATOM 0 HG SER A 18 -2.710 -4.037 -16.961 1.00 0.00 H new ATOM 239 N THR A 19 -3.969 -3.351 -12.440 1.00 0.00 N ATOM 240 CA THR A 19 -4.669 -3.591 -11.150 1.00 0.00 C ATOM 241 C THR A 19 -5.697 -2.482 -10.915 1.00 0.00 C ATOM 242 O THR A 19 -5.371 -1.409 -10.449 1.00 0.00 O ATOM 243 CB THR A 19 -3.638 -3.600 -10.013 1.00 0.00 C ATOM 244 OG1 THR A 19 -2.973 -4.854 -9.992 1.00 0.00 O ATOM 245 CG2 THR A 19 -4.337 -3.371 -8.673 1.00 0.00 C ATOM 0 H THR A 19 -3.410 -2.499 -12.480 1.00 0.00 H new ATOM 0 HA THR A 19 -5.183 -4.552 -11.179 1.00 0.00 H new ATOM 0 HB THR A 19 -2.914 -2.802 -10.178 1.00 0.00 H new ATOM 0 HG1 THR A 19 -2.174 -4.810 -10.558 1.00 0.00 H new ATOM 0 HG21 THR A 19 -3.598 -3.379 -7.871 1.00 0.00 H new ATOM 0 HG22 THR A 19 -4.846 -2.407 -8.688 1.00 0.00 H new ATOM 0 HG23 THR A 19 -5.066 -4.163 -8.503 1.00 0.00 H new ATOM 253 N LYS A 20 -6.938 -2.737 -11.232 1.00 0.00 N ATOM 254 CA LYS A 20 -7.987 -1.705 -11.024 1.00 0.00 C ATOM 255 C LYS A 20 -7.787 -1.058 -9.660 1.00 0.00 C ATOM 256 O LYS A 20 -7.806 -1.712 -8.637 1.00 0.00 O ATOM 257 CB LYS A 20 -9.366 -2.354 -11.090 1.00 0.00 C ATOM 258 CG LYS A 20 -9.905 -2.220 -12.510 1.00 0.00 C ATOM 259 CD LYS A 20 -11.434 -2.190 -12.479 1.00 0.00 C ATOM 260 CE LYS A 20 -11.940 -1.033 -13.341 1.00 0.00 C ATOM 261 NZ LYS A 20 -13.187 -1.446 -14.046 1.00 0.00 N ATOM 0 H LYS A 20 -7.268 -3.618 -11.626 1.00 0.00 H new ATOM 0 HA LYS A 20 -7.914 -0.946 -11.803 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -9.302 -3.405 -10.808 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -10.043 -1.875 -10.383 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -9.523 -1.309 -12.970 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -9.560 -3.054 -13.121 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -11.834 -3.134 -12.848 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -11.785 -2.074 -11.454 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -12.134 -0.160 -12.718 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -11.178 -0.745 -14.066 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -13.531 -0.659 -14.632 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -12.988 -2.268 -14.652 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -13.913 -1.700 -13.346 1.00 0.00 H new ATOM 275 N VAL A 21 -7.574 0.223 -9.643 1.00 0.00 N ATOM 276 CA VAL A 21 -7.347 0.922 -8.356 1.00 0.00 C ATOM 277 C VAL A 21 -8.647 1.011 -7.551 1.00 0.00 C ATOM 278 O VAL A 21 -9.651 1.501 -8.027 1.00 0.00 O ATOM 279 CB VAL A 21 -6.833 2.339 -8.636 1.00 0.00 C ATOM 280 CG1 VAL A 21 -6.920 3.186 -7.373 1.00 0.00 C ATOM 281 CG2 VAL A 21 -5.377 2.276 -9.079 1.00 0.00 C ATOM 0 H VAL A 21 -7.547 0.819 -10.470 1.00 0.00 H new ATOM 0 HA VAL A 21 -6.613 0.360 -7.778 1.00 0.00 H new ATOM 0 HB VAL A 21 -7.446 2.784 -9.420 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.553 4.191 -7.583 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -7.957 3.241 -7.042 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -6.313 2.734 -6.589 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -5.013 3.284 -9.278 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -4.776 1.822 -8.291 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -5.298 1.677 -9.986 1.00 0.00 H new ATOM 291 N GLU A 22 -8.618 0.578 -6.318 1.00 0.00 N ATOM 292 CA GLU A 22 -9.830 0.681 -5.468 1.00 0.00 C ATOM 293 C GLU A 22 -9.552 1.755 -4.416 1.00 0.00 C ATOM 294 O GLU A 22 -10.453 2.337 -3.845 1.00 0.00 O ATOM 295 CB GLU A 22 -10.110 -0.663 -4.788 1.00 0.00 C ATOM 296 CG GLU A 22 -9.614 -1.804 -5.677 1.00 0.00 C ATOM 297 CD GLU A 22 -10.421 -1.829 -6.975 1.00 0.00 C ATOM 298 OE1 GLU A 22 -11.433 -1.150 -7.034 1.00 0.00 O ATOM 299 OE2 GLU A 22 -10.014 -2.528 -7.889 1.00 0.00 O ATOM 0 H GLU A 22 -7.805 0.158 -5.867 1.00 0.00 H new ATOM 0 HA GLU A 22 -10.703 0.942 -6.066 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -9.613 -0.702 -3.819 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -11.179 -0.772 -4.602 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -8.555 -1.673 -5.898 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -9.715 -2.756 -5.155 1.00 0.00 H new ATOM 306 N TYR A 23 -8.293 2.024 -4.170 1.00 0.00 N ATOM 307 CA TYR A 23 -7.920 3.058 -3.175 1.00 0.00 C ATOM 308 C TYR A 23 -7.500 4.324 -3.912 1.00 0.00 C ATOM 309 O TYR A 23 -7.253 4.316 -5.100 1.00 0.00 O ATOM 310 CB TYR A 23 -6.718 2.578 -2.363 1.00 0.00 C ATOM 311 CG TYR A 23 -6.819 3.100 -0.962 1.00 0.00 C ATOM 312 CD1 TYR A 23 -8.035 2.994 -0.296 1.00 0.00 C ATOM 313 CD2 TYR A 23 -5.717 3.704 -0.332 1.00 0.00 C ATOM 314 CE1 TYR A 23 -8.166 3.478 0.999 1.00 0.00 C ATOM 315 CE2 TYR A 23 -5.848 4.196 0.960 1.00 0.00 C ATOM 316 CZ TYR A 23 -7.072 4.083 1.635 1.00 0.00 C ATOM 317 OH TYR A 23 -7.202 4.572 2.919 1.00 0.00 O ATOM 0 H TYR A 23 -7.505 1.563 -4.625 1.00 0.00 H new ATOM 0 HA TYR A 23 -8.771 3.248 -2.521 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -6.683 1.489 -2.355 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -5.793 2.923 -2.825 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -8.880 2.534 -0.787 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -4.773 3.785 -0.850 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -9.110 3.389 1.516 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -5.006 4.666 1.446 1.00 0.00 H new ATOM 0 HH TYR A 23 -6.349 4.958 3.210 1.00 0.00 H new ATOM 327 N THR A 24 -7.380 5.396 -3.201 1.00 0.00 N ATOM 328 CA THR A 24 -6.935 6.663 -3.821 1.00 0.00 C ATOM 329 C THR A 24 -6.672 7.661 -2.706 1.00 0.00 C ATOM 330 O THR A 24 -7.579 8.135 -2.051 1.00 0.00 O ATOM 331 CB THR A 24 -7.997 7.211 -4.768 1.00 0.00 C ATOM 332 OG1 THR A 24 -8.681 6.134 -5.394 1.00 0.00 O ATOM 333 CG2 THR A 24 -7.307 8.070 -5.824 1.00 0.00 C ATOM 0 H THR A 24 -7.574 5.451 -2.201 1.00 0.00 H new ATOM 0 HA THR A 24 -6.031 6.488 -4.404 1.00 0.00 H new ATOM 0 HB THR A 24 -8.719 7.811 -4.215 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.029 5.518 -5.789 1.00 0.00 H new ATOM 0 HG21 THR A 24 -8.052 8.471 -6.511 1.00 0.00 H new ATOM 0 HG22 THR A 24 -6.782 8.892 -5.338 1.00 0.00 H new ATOM 0 HG23 THR A 24 -6.593 7.461 -6.378 1.00 0.00 H new ATOM 341 N ASP A 25 -5.436 7.965 -2.469 1.00 0.00 N ATOM 342 CA ASP A 25 -5.112 8.918 -1.370 1.00 0.00 C ATOM 343 C ASP A 25 -3.864 9.716 -1.737 1.00 0.00 C ATOM 344 O ASP A 25 -3.414 9.692 -2.862 1.00 0.00 O ATOM 345 CB ASP A 25 -4.853 8.126 -0.085 1.00 0.00 C ATOM 346 CG ASP A 25 -6.166 7.953 0.681 1.00 0.00 C ATOM 347 OD1 ASP A 25 -7.028 7.246 0.186 1.00 0.00 O ATOM 348 OD2 ASP A 25 -6.287 8.531 1.749 1.00 0.00 O ATOM 0 H ASP A 25 -4.634 7.600 -2.983 1.00 0.00 H new ATOM 0 HA ASP A 25 -5.945 9.604 -1.220 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -4.429 7.151 -0.325 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -4.124 8.647 0.535 1.00 0.00 H new ATOM 353 N ALA A 26 -3.286 10.410 -0.794 1.00 0.00 N ATOM 354 CA ALA A 26 -2.052 11.185 -1.097 1.00 0.00 C ATOM 355 C ALA A 26 -0.921 10.208 -1.437 1.00 0.00 C ATOM 356 O ALA A 26 0.157 10.602 -1.836 1.00 0.00 O ATOM 357 CB ALA A 26 -1.657 12.020 0.123 1.00 0.00 C ATOM 0 H ALA A 26 -3.615 10.473 0.170 1.00 0.00 H new ATOM 0 HA ALA A 26 -2.233 11.849 -1.942 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -0.753 12.587 -0.101 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -2.465 12.709 0.370 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -1.471 11.360 0.971 1.00 0.00 H new ATOM 363 N SER A 27 -1.166 8.932 -1.288 1.00 0.00 N ATOM 364 CA SER A 27 -0.128 7.921 -1.605 1.00 0.00 C ATOM 365 C SER A 27 -0.252 7.519 -3.071 1.00 0.00 C ATOM 366 O SER A 27 0.379 6.594 -3.535 1.00 0.00 O ATOM 367 CB SER A 27 -0.336 6.699 -0.718 1.00 0.00 C ATOM 368 OG SER A 27 -0.732 7.125 0.578 1.00 0.00 O ATOM 0 H SER A 27 -2.051 8.549 -0.957 1.00 0.00 H new ATOM 0 HA SER A 27 0.864 8.336 -1.426 1.00 0.00 H new ATOM 0 HB2 SER A 27 -1.097 6.048 -1.148 1.00 0.00 H new ATOM 0 HB3 SER A 27 0.584 6.118 -0.658 1.00 0.00 H new ATOM 0 HG SER A 27 -1.710 7.172 0.622 1.00 0.00 H new ATOM 374 N GLY A 28 -1.075 8.208 -3.799 1.00 0.00 N ATOM 375 CA GLY A 28 -1.263 7.869 -5.232 1.00 0.00 C ATOM 376 C GLY A 28 -2.541 7.058 -5.369 1.00 0.00 C ATOM 377 O GLY A 28 -3.587 7.426 -4.873 1.00 0.00 O ATOM 0 H GLY A 28 -1.629 8.996 -3.463 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -1.324 8.777 -5.832 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -0.411 7.299 -5.602 1.00 0.00 H new ATOM 381 N GLN A 29 -2.452 5.945 -6.019 1.00 0.00 N ATOM 382 CA GLN A 29 -3.639 5.075 -6.180 1.00 0.00 C ATOM 383 C GLN A 29 -3.249 3.676 -5.721 1.00 0.00 C ATOM 384 O GLN A 29 -2.102 3.292 -5.802 1.00 0.00 O ATOM 385 CB GLN A 29 -4.056 5.047 -7.648 1.00 0.00 C ATOM 386 CG GLN A 29 -4.782 6.346 -7.994 1.00 0.00 C ATOM 387 CD GLN A 29 -5.077 6.383 -9.494 1.00 0.00 C ATOM 388 OE1 GLN A 29 -4.302 6.915 -10.265 1.00 0.00 O ATOM 389 NE2 GLN A 29 -6.172 5.835 -9.945 1.00 0.00 N ATOM 0 H GLN A 29 -1.598 5.594 -6.452 1.00 0.00 H new ATOM 0 HA GLN A 29 -4.477 5.448 -5.591 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -3.179 4.927 -8.284 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -4.706 4.193 -7.837 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -5.711 6.417 -7.428 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -4.170 7.203 -7.712 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -6.823 5.389 -9.299 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -6.377 5.853 -10.944 1.00 0.00 H new ATOM 398 N TRP A 30 -4.173 2.912 -5.223 1.00 0.00 N ATOM 399 CA TRP A 30 -3.812 1.552 -4.757 1.00 0.00 C ATOM 400 C TRP A 30 -4.743 0.525 -5.384 1.00 0.00 C ATOM 401 O TRP A 30 -5.663 0.858 -6.095 1.00 0.00 O ATOM 402 CB TRP A 30 -3.979 1.430 -3.248 1.00 0.00 C ATOM 403 CG TRP A 30 -3.466 2.626 -2.498 1.00 0.00 C ATOM 404 CD1 TRP A 30 -3.592 3.947 -2.822 1.00 0.00 C ATOM 405 CD2 TRP A 30 -2.771 2.599 -1.236 1.00 0.00 C ATOM 406 NE1 TRP A 30 -2.979 4.699 -1.852 1.00 0.00 N ATOM 407 CE2 TRP A 30 -2.469 3.920 -0.852 1.00 0.00 C ATOM 408 CE3 TRP A 30 -2.368 1.553 -0.401 1.00 0.00 C ATOM 409 CZ2 TRP A 30 -1.799 4.198 0.319 1.00 0.00 C ATOM 410 CZ3 TRP A 30 -1.693 1.828 0.785 1.00 0.00 C ATOM 411 CH2 TRP A 30 -1.411 3.149 1.143 1.00 0.00 C ATOM 0 H TRP A 30 -5.155 3.167 -5.119 1.00 0.00 H new ATOM 0 HA TRP A 30 -2.774 1.377 -5.041 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -5.035 1.289 -3.016 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -3.455 0.539 -2.902 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -4.092 4.335 -3.697 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -2.912 5.717 -1.875 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -2.580 0.531 -0.676 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -1.578 5.219 0.593 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -1.386 1.018 1.430 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -0.889 3.356 2.065 1.00 0.00 H new ATOM 422 N GLY A 31 -4.522 -0.724 -5.084 1.00 0.00 N ATOM 423 CA GLY A 31 -5.399 -1.799 -5.618 1.00 0.00 C ATOM 424 C GLY A 31 -5.715 -2.774 -4.483 1.00 0.00 C ATOM 425 O GLY A 31 -4.934 -2.942 -3.566 1.00 0.00 O ATOM 0 H GLY A 31 -3.763 -1.048 -4.485 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -6.319 -1.373 -6.019 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -4.904 -2.319 -6.438 1.00 0.00 H new ATOM 429 N VAL A 32 -6.847 -3.417 -4.525 1.00 0.00 N ATOM 430 CA VAL A 32 -7.189 -4.374 -3.436 1.00 0.00 C ATOM 431 C VAL A 32 -7.029 -5.799 -3.954 1.00 0.00 C ATOM 432 O VAL A 32 -7.473 -6.136 -5.034 1.00 0.00 O ATOM 433 CB VAL A 32 -8.627 -4.146 -2.969 1.00 0.00 C ATOM 434 CG1 VAL A 32 -9.093 -5.329 -2.122 1.00 0.00 C ATOM 435 CG2 VAL A 32 -8.684 -2.882 -2.122 1.00 0.00 C ATOM 0 H VAL A 32 -7.547 -3.323 -5.261 1.00 0.00 H new ATOM 0 HA VAL A 32 -6.520 -4.216 -2.590 1.00 0.00 H new ATOM 0 HB VAL A 32 -9.274 -4.045 -3.840 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -10.118 -5.159 -1.793 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -9.049 -6.242 -2.716 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -8.445 -5.431 -1.252 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -9.707 -2.715 -1.786 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -8.032 -2.995 -1.256 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -8.353 -2.030 -2.717 1.00 0.00 H new ATOM 445 N GLN A 33 -6.392 -6.637 -3.191 1.00 0.00 N ATOM 446 CA GLN A 33 -6.190 -8.045 -3.635 1.00 0.00 C ATOM 447 C GLN A 33 -6.028 -8.950 -2.412 1.00 0.00 C ATOM 448 O GLN A 33 -5.319 -8.629 -1.480 1.00 0.00 O ATOM 449 CB GLN A 33 -4.931 -8.128 -4.503 1.00 0.00 C ATOM 450 CG GLN A 33 -5.222 -7.544 -5.887 1.00 0.00 C ATOM 451 CD GLN A 33 -3.948 -7.575 -6.733 1.00 0.00 C ATOM 452 OE1 GLN A 33 -3.363 -8.621 -6.934 1.00 0.00 O ATOM 453 NE2 GLN A 33 -3.489 -6.464 -7.241 1.00 0.00 N ATOM 0 H GLN A 33 -6.001 -6.410 -2.277 1.00 0.00 H new ATOM 0 HA GLN A 33 -7.054 -8.371 -4.214 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -4.115 -7.581 -4.031 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -4.608 -9.165 -4.595 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -6.010 -8.116 -6.376 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -5.583 -6.520 -5.793 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -3.979 -5.586 -7.073 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -2.640 -6.474 -7.806 1.00 0.00 H new ATOM 462 N ASN A 34 -6.681 -10.080 -2.409 1.00 0.00 N ATOM 463 CA ASN A 34 -6.564 -11.004 -1.246 1.00 0.00 C ATOM 464 C ASN A 34 -7.120 -10.321 0.004 1.00 0.00 C ATOM 465 O ASN A 34 -6.931 -10.782 1.112 1.00 0.00 O ATOM 466 CB ASN A 34 -5.092 -11.359 -1.023 1.00 0.00 C ATOM 467 CG ASN A 34 -4.994 -12.706 -0.305 1.00 0.00 C ATOM 468 OD1 ASN A 34 -4.987 -13.745 -0.934 1.00 0.00 O ATOM 469 ND2 ASN A 34 -4.918 -12.733 0.998 1.00 0.00 N ATOM 0 H ASN A 34 -7.290 -10.403 -3.161 1.00 0.00 H new ATOM 0 HA ASN A 34 -7.130 -11.914 -1.445 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -4.570 -11.406 -1.979 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -4.606 -10.583 -0.431 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -4.853 -13.626 1.487 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -4.924 -11.861 1.527 1.00 0.00 H new ATOM 476 N GLY A 35 -7.805 -9.223 -0.166 1.00 0.00 N ATOM 477 CA GLY A 35 -8.373 -8.509 1.012 1.00 0.00 C ATOM 478 C GLY A 35 -7.263 -7.739 1.730 1.00 0.00 C ATOM 479 O GLY A 35 -7.319 -7.520 2.924 1.00 0.00 O ATOM 0 H GLY A 35 -7.996 -8.790 -1.070 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -9.156 -7.823 0.691 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -8.835 -9.223 1.695 1.00 0.00 H new ATOM 483 N GLN A 36 -6.254 -7.326 1.013 1.00 0.00 N ATOM 484 CA GLN A 36 -5.144 -6.572 1.657 1.00 0.00 C ATOM 485 C GLN A 36 -4.765 -5.373 0.791 1.00 0.00 C ATOM 486 O GLN A 36 -4.779 -5.439 -0.422 1.00 0.00 O ATOM 487 CB GLN A 36 -3.931 -7.484 1.815 1.00 0.00 C ATOM 488 CG GLN A 36 -3.511 -8.020 0.445 1.00 0.00 C ATOM 489 CD GLN A 36 -1.992 -8.197 0.410 1.00 0.00 C ATOM 490 OE1 GLN A 36 -1.370 -8.415 1.432 1.00 0.00 O ATOM 491 NE2 GLN A 36 -1.363 -8.112 -0.730 1.00 0.00 N ATOM 0 H GLN A 36 -6.151 -7.478 0.010 1.00 0.00 H new ATOM 0 HA GLN A 36 -5.469 -6.223 2.637 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -3.107 -6.935 2.270 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -4.170 -8.312 2.483 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -4.003 -8.972 0.249 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -3.826 -7.331 -0.339 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -1.884 -7.929 -1.588 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -0.350 -8.228 -0.764 1.00 0.00 H new ATOM 500 N TRP A 37 -4.437 -4.277 1.408 1.00 0.00 N ATOM 501 CA TRP A 37 -4.068 -3.066 0.647 1.00 0.00 C ATOM 502 C TRP A 37 -2.659 -3.159 0.075 1.00 0.00 C ATOM 503 O TRP A 37 -1.717 -3.526 0.748 1.00 0.00 O ATOM 504 CB TRP A 37 -4.153 -1.890 1.595 1.00 0.00 C ATOM 505 CG TRP A 37 -5.477 -1.269 1.465 1.00 0.00 C ATOM 506 CD1 TRP A 37 -6.205 -0.870 2.495 1.00 0.00 C ATOM 507 CD2 TRP A 37 -6.233 -0.957 0.264 1.00 0.00 C ATOM 508 NE1 TRP A 37 -7.376 -0.328 2.039 1.00 0.00 N ATOM 509 CE2 TRP A 37 -7.449 -0.358 0.656 1.00 0.00 C ATOM 510 CE3 TRP A 37 -5.989 -1.136 -1.108 1.00 0.00 C ATOM 511 CZ2 TRP A 37 -8.393 0.053 -0.288 1.00 0.00 C ATOM 512 CZ3 TRP A 37 -6.932 -0.724 -2.052 1.00 0.00 C ATOM 513 CH2 TRP A 37 -8.132 -0.131 -1.643 1.00 0.00 C ATOM 0 H TRP A 37 -4.410 -4.172 2.422 1.00 0.00 H new ATOM 0 HA TRP A 37 -4.749 -2.952 -0.196 1.00 0.00 H new ATOM 0 HB2 TRP A 37 -3.991 -2.220 2.621 1.00 0.00 H new ATOM 0 HB3 TRP A 37 -3.372 -1.164 1.367 1.00 0.00 H new ATOM 0 HD1 TRP A 37 -5.920 -0.958 3.533 1.00 0.00 H new ATOM 0 HE1 TRP A 37 -8.105 0.051 2.643 1.00 0.00 H new ATOM 0 HE3 TRP A 37 -5.067 -1.595 -1.434 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 -9.318 0.510 0.031 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -6.734 -0.864 -3.104 1.00 0.00 H new ATOM 0 HH2 TRP A 37 -8.856 0.184 -2.379 1.00 0.00 H new ATOM 524 N CYS A 38 -2.516 -2.796 -1.169 1.00 0.00 N ATOM 525 CA CYS A 38 -1.179 -2.820 -1.809 1.00 0.00 C ATOM 526 C CYS A 38 -0.942 -1.463 -2.475 1.00 0.00 C ATOM 527 O CYS A 38 -1.866 -0.811 -2.916 1.00 0.00 O ATOM 528 CB CYS A 38 -1.131 -3.933 -2.850 1.00 0.00 C ATOM 529 SG CYS A 38 -2.344 -3.597 -4.145 1.00 0.00 S ATOM 0 H CYS A 38 -3.277 -2.482 -1.772 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.404 -3.007 -1.066 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -0.132 -4.000 -3.281 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -1.341 -4.894 -2.381 1.00 0.00 H new ATOM 534 N GLY A 39 0.280 -1.025 -2.535 1.00 0.00 N ATOM 535 CA GLY A 39 0.567 0.304 -3.152 1.00 0.00 C ATOM 536 C GLY A 39 0.783 0.156 -4.658 1.00 0.00 C ATOM 537 O GLY A 39 1.653 -0.564 -5.103 1.00 0.00 O ATOM 0 H GLY A 39 1.096 -1.527 -2.185 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -0.261 0.987 -2.962 1.00 0.00 H new ATOM 0 HA3 GLY A 39 1.453 0.742 -2.692 1.00 0.00 H new ATOM 541 N ILE A 40 0.004 0.848 -5.444 1.00 0.00 N ATOM 542 CA ILE A 40 0.173 0.761 -6.920 1.00 0.00 C ATOM 543 C ILE A 40 1.166 1.830 -7.366 1.00 0.00 C ATOM 544 O ILE A 40 0.960 3.010 -7.163 1.00 0.00 O ATOM 545 CB ILE A 40 -1.178 0.988 -7.602 1.00 0.00 C ATOM 546 CG1 ILE A 40 -2.068 -0.230 -7.359 1.00 0.00 C ATOM 547 CG2 ILE A 40 -0.986 1.188 -9.108 1.00 0.00 C ATOM 548 CD1 ILE A 40 -3.294 -0.144 -8.260 1.00 0.00 C ATOM 0 H ILE A 40 -0.741 1.469 -5.127 1.00 0.00 H new ATOM 0 HA ILE A 40 0.548 -0.225 -7.196 1.00 0.00 H new ATOM 0 HB ILE A 40 -1.645 1.881 -7.187 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -1.515 -1.146 -7.565 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -2.373 -0.270 -6.313 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -1.955 1.348 -9.580 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -0.350 2.056 -9.282 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -0.516 0.302 -9.536 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -3.932 -1.011 -8.090 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -3.850 0.766 -8.032 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -2.978 -0.125 -9.303 1.00 0.00 H new ATOM 560 N ASP A 41 2.243 1.423 -7.967 1.00 0.00 N ATOM 561 CA ASP A 41 3.259 2.414 -8.425 1.00 0.00 C ATOM 562 C ASP A 41 3.847 1.966 -9.761 1.00 0.00 C ATOM 563 O ASP A 41 3.994 0.790 -10.024 1.00 0.00 O ATOM 564 CB ASP A 41 4.376 2.515 -7.384 1.00 0.00 C ATOM 565 CG ASP A 41 5.211 3.768 -7.651 1.00 0.00 C ATOM 566 OD1 ASP A 41 4.703 4.668 -8.302 1.00 0.00 O ATOM 567 OD2 ASP A 41 6.345 3.808 -7.203 1.00 0.00 O ATOM 0 H ASP A 41 2.468 0.448 -8.163 1.00 0.00 H new ATOM 0 HA ASP A 41 2.785 3.388 -8.548 1.00 0.00 H new ATOM 0 HB2 ASP A 41 3.950 2.556 -6.381 1.00 0.00 H new ATOM 0 HB3 ASP A 41 5.008 1.628 -7.426 1.00 0.00 H new