USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 312 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 42 SER OG : rot -176:sc= 0.0915 USER MOD Set 1.2: A 44 TYR OH : rot 180:sc= 0.0833 USER MOD Set 2.1: A 6 ASN : amide:sc= -0.782 K(o=-1,f=-8.5!) USER MOD Set 2.2: A 8 THR OG1 : rot 30:sc= -0.267 USER MOD Single : A 2 SER OG : rot 170:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -7.93! C(o=-7.9!,f=-20!) USER MOD Single : A 13 TYR OH : rot 149:sc= -2.38 USER MOD Single : A 14 ASN :FLIP amide:sc= -0.949 F(o=-2.8,f=-0.95) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0.109 USER MOD Single : A 28 SER OG : rot -6:sc= 0.586 USER MOD Single : A 30 SER OG : rot -70:sc= -4.43! USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot -52:sc= 0.0539 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 THR OG1 : rot 180:sc= -0.0959 USER MOD Single : A 46 LYS NZ :NH3+ -166:sc= -0.0306 (180deg=-0.228) USER MOD ----------------------------------------------------------------- ATOM 25 N SER A 2 -4.196 1.387 -2.034 1.00 0.00 N ATOM 26 CA SER A 2 -2.837 1.703 -1.612 1.00 0.00 C ATOM 27 C SER A 2 -1.963 2.058 -2.812 1.00 0.00 C ATOM 28 O SER A 2 -2.318 1.779 -3.957 1.00 0.00 O ATOM 29 CB SER A 2 -2.228 0.524 -0.853 1.00 0.00 C ATOM 30 OG SER A 2 -1.890 -0.531 -1.737 1.00 0.00 O ATOM 0 HA SER A 2 -2.881 2.567 -0.949 1.00 0.00 H new ATOM 0 HB2 SER A 2 -1.338 0.853 -0.317 1.00 0.00 H new ATOM 0 HB3 SER A 2 -2.935 0.164 -0.106 1.00 0.00 H new ATOM 0 HG SER A 2 -1.360 -1.202 -1.258 1.00 0.00 H new ATOM 36 N CYS A 3 -0.818 2.674 -2.538 1.00 0.00 N ATOM 37 CA CYS A 3 0.111 3.069 -3.591 1.00 0.00 C ATOM 38 C CYS A 3 1.453 2.368 -3.418 1.00 0.00 C ATOM 39 O CYS A 3 2.365 2.901 -2.788 1.00 0.00 O ATOM 40 CB CYS A 3 0.312 4.586 -3.580 1.00 0.00 C ATOM 41 SG CYS A 3 0.954 5.263 -5.145 1.00 0.00 S ATOM 0 H CYS A 3 -0.511 2.911 -1.595 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.316 2.773 -4.549 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.640 5.066 -3.352 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.000 4.845 -2.775 1.00 0.00 H new ATOM 46 N CYS A 4 1.567 1.170 -3.980 1.00 0.00 N ATOM 47 CA CYS A 4 2.799 0.396 -3.882 1.00 0.00 C ATOM 48 C CYS A 4 3.630 0.524 -5.157 1.00 0.00 C ATOM 49 O CYS A 4 3.087 0.568 -6.260 1.00 0.00 O ATOM 50 CB CYS A 4 2.480 -1.072 -3.606 1.00 0.00 C ATOM 51 SG CYS A 4 1.827 -1.383 -1.934 1.00 0.00 S ATOM 0 H CYS A 4 0.822 0.714 -4.508 1.00 0.00 H new ATOM 0 HA CYS A 4 3.384 0.794 -3.053 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.753 -1.420 -4.340 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.385 -1.663 -3.748 1.00 0.00 H new ATOM 56 N PRO A 5 4.967 0.585 -5.020 1.00 0.00 N ATOM 57 CA PRO A 5 5.875 0.712 -6.166 1.00 0.00 C ATOM 58 C PRO A 5 5.935 -0.556 -7.010 1.00 0.00 C ATOM 59 O PRO A 5 6.187 -0.499 -8.214 1.00 0.00 O ATOM 60 CB PRO A 5 7.233 0.984 -5.516 1.00 0.00 C ATOM 61 CG PRO A 5 7.133 0.375 -4.162 1.00 0.00 C ATOM 62 CD PRO A 5 5.700 0.539 -3.739 1.00 0.00 C ATOM 0 HA PRO A 5 5.550 1.493 -6.854 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.044 0.538 -6.092 1.00 0.00 H new ATOM 0 HB3 PRO A 5 7.436 2.053 -5.455 1.00 0.00 H new ATOM 0 HG2 PRO A 5 7.415 -0.678 -4.186 1.00 0.00 H new ATOM 0 HG3 PRO A 5 7.806 0.869 -3.461 1.00 0.00 H new ATOM 0 HD2 PRO A 5 5.368 -0.291 -3.116 1.00 0.00 H new ATOM 0 HD3 PRO A 5 5.554 1.451 -3.160 1.00 0.00 H new ATOM 70 N ASN A 6 5.705 -1.701 -6.374 1.00 0.00 N ATOM 71 CA ASN A 6 5.739 -2.979 -7.074 1.00 0.00 C ATOM 72 C ASN A 6 4.920 -4.030 -6.332 1.00 0.00 C ATOM 73 O ASN A 6 4.380 -3.768 -5.257 1.00 0.00 O ATOM 74 CB ASN A 6 7.182 -3.460 -7.237 1.00 0.00 C ATOM 75 CG ASN A 6 7.997 -3.295 -5.970 1.00 0.00 C ATOM 76 OD1 ASN A 6 7.446 -3.119 -4.882 1.00 0.00 O ATOM 77 ND2 ASN A 6 9.317 -3.349 -6.103 1.00 0.00 N ATOM 0 H ASN A 6 5.494 -1.769 -5.378 1.00 0.00 H new ATOM 0 HA ASN A 6 5.300 -2.834 -8.061 1.00 0.00 H new ATOM 0 HB2 ASN A 6 7.180 -4.510 -7.530 1.00 0.00 H new ATOM 0 HB3 ASN A 6 7.657 -2.905 -8.045 1.00 0.00 H new ATOM 0 HD21 ASN A 6 9.917 -3.243 -5.285 1.00 0.00 H new ATOM 0 HD22 ASN A 6 9.731 -3.497 -7.023 1.00 0.00 H new ATOM 84 N THR A 7 4.831 -5.222 -6.915 1.00 0.00 N ATOM 85 CA THR A 7 4.075 -6.313 -6.311 1.00 0.00 C ATOM 86 C THR A 7 4.637 -6.678 -4.942 1.00 0.00 C ATOM 87 O THR A 7 3.901 -7.115 -4.058 1.00 0.00 O ATOM 88 CB THR A 7 4.085 -7.540 -7.225 1.00 0.00 C ATOM 89 OG1 THR A 7 3.653 -8.691 -6.522 1.00 0.00 O ATOM 90 CG2 THR A 7 5.448 -7.843 -7.810 1.00 0.00 C ATOM 0 H THR A 7 5.273 -5.456 -7.804 1.00 0.00 H new ATOM 0 HA THR A 7 3.047 -5.976 -6.181 1.00 0.00 H new ATOM 0 HB THR A 7 3.405 -7.296 -8.042 1.00 0.00 H new ATOM 0 HG1 THR A 7 3.665 -9.465 -7.123 1.00 0.00 H new ATOM 0 HG21 THR A 7 5.382 -8.725 -8.448 1.00 0.00 H new ATOM 0 HG22 THR A 7 5.788 -6.992 -8.401 1.00 0.00 H new ATOM 0 HG23 THR A 7 6.157 -8.030 -7.003 1.00 0.00 H new ATOM 98 N THR A 8 5.943 -6.494 -4.765 1.00 0.00 N ATOM 99 CA THR A 8 6.586 -6.806 -3.493 1.00 0.00 C ATOM 100 C THR A 8 6.008 -5.956 -2.367 1.00 0.00 C ATOM 101 O THR A 8 6.165 -6.283 -1.191 1.00 0.00 O ATOM 102 CB THR A 8 8.092 -6.589 -3.574 1.00 0.00 C ATOM 103 OG1 THR A 8 8.392 -5.374 -4.237 1.00 0.00 O ATOM 104 CG2 THR A 8 8.820 -7.702 -4.296 1.00 0.00 C ATOM 0 H THR A 8 6.573 -6.133 -5.482 1.00 0.00 H new ATOM 0 HA THR A 8 6.392 -7.857 -3.279 1.00 0.00 H new ATOM 0 HB THR A 8 8.435 -6.566 -2.540 1.00 0.00 H new ATOM 0 HG1 THR A 8 7.671 -4.729 -4.080 1.00 0.00 H new ATOM 0 HG21 THR A 8 9.888 -7.484 -4.318 1.00 0.00 H new ATOM 0 HG22 THR A 8 8.652 -8.644 -3.775 1.00 0.00 H new ATOM 0 HG23 THR A 8 8.445 -7.780 -5.316 1.00 0.00 H new ATOM 112 N GLY A 9 5.333 -4.872 -2.730 1.00 0.00 N ATOM 113 CA GLY A 9 4.733 -4.006 -1.736 1.00 0.00 C ATOM 114 C GLY A 9 3.234 -4.198 -1.666 1.00 0.00 C ATOM 115 O GLY A 9 2.641 -4.177 -0.586 1.00 0.00 O ATOM 0 H GLY A 9 5.191 -4.578 -3.696 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.173 -4.211 -0.760 1.00 0.00 H new ATOM 0 HA3 GLY A 9 4.957 -2.966 -1.975 1.00 0.00 H new ATOM 119 N ARG A 10 2.626 -4.399 -2.829 1.00 0.00 N ATOM 120 CA ARG A 10 1.192 -4.607 -2.923 1.00 0.00 C ATOM 121 C ARG A 10 0.780 -5.861 -2.162 1.00 0.00 C ATOM 122 O ARG A 10 -0.273 -5.893 -1.529 1.00 0.00 O ATOM 123 CB ARG A 10 0.784 -4.723 -4.392 1.00 0.00 C ATOM 124 CG ARG A 10 -0.696 -4.981 -4.594 1.00 0.00 C ATOM 125 CD ARG A 10 -1.451 -3.697 -4.896 1.00 0.00 C ATOM 126 NE ARG A 10 -1.708 -3.536 -6.325 1.00 0.00 N ATOM 127 CZ ARG A 10 -2.564 -4.289 -7.014 1.00 0.00 C ATOM 128 NH1 ARG A 10 -3.244 -5.255 -6.409 1.00 0.00 N ATOM 129 NH2 ARG A 10 -2.739 -4.075 -8.310 1.00 0.00 N ATOM 0 H ARG A 10 3.112 -4.422 -3.726 1.00 0.00 H new ATOM 0 HA ARG A 10 0.683 -3.753 -2.475 1.00 0.00 H new ATOM 0 HB2 ARG A 10 1.058 -3.804 -4.910 1.00 0.00 H new ATOM 0 HB3 ARG A 10 1.351 -5.530 -4.855 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -0.835 -5.687 -5.413 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -1.110 -5.446 -3.699 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -2.397 -3.697 -4.355 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -0.877 -2.845 -4.533 1.00 0.00 H new ATOM 0 HE ARG A 10 -1.202 -2.804 -6.824 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -3.112 -5.424 -5.412 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -3.898 -5.829 -6.941 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -2.218 -3.334 -8.779 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -3.394 -4.651 -8.838 1.00 0.00 H new ATOM 143 N ASN A 11 1.616 -6.890 -2.229 1.00 0.00 N ATOM 144 CA ASN A 11 1.344 -8.142 -1.552 1.00 0.00 C ATOM 145 C ASN A 11 1.266 -7.947 -0.050 1.00 0.00 C ATOM 146 O ASN A 11 0.221 -8.162 0.548 1.00 0.00 O ATOM 147 CB ASN A 11 2.425 -9.162 -1.894 1.00 0.00 C ATOM 148 CG ASN A 11 3.825 -8.604 -1.762 1.00 0.00 C ATOM 149 OD1 ASN A 11 4.006 -7.431 -1.441 1.00 0.00 O ATOM 150 ND2 ASN A 11 4.825 -9.443 -2.006 1.00 0.00 N ATOM 0 H ASN A 11 2.493 -6.876 -2.750 1.00 0.00 H new ATOM 0 HA ASN A 11 0.378 -8.512 -1.894 1.00 0.00 H new ATOM 0 HB2 ASN A 11 2.321 -10.027 -1.239 1.00 0.00 H new ATOM 0 HB3 ASN A 11 2.275 -9.515 -2.914 1.00 0.00 H new ATOM 0 HD21 ASN A 11 5.790 -9.122 -1.930 1.00 0.00 H new ATOM 0 HD22 ASN A 11 4.628 -10.408 -2.270 1.00 0.00 H new ATOM 157 N ILE A 12 2.369 -7.540 0.559 1.00 0.00 N ATOM 158 CA ILE A 12 2.386 -7.329 2.006 1.00 0.00 C ATOM 159 C ILE A 12 1.271 -6.389 2.428 1.00 0.00 C ATOM 160 O ILE A 12 0.570 -6.650 3.401 1.00 0.00 O ATOM 161 CB ILE A 12 3.747 -6.787 2.501 1.00 0.00 C ATOM 162 CG1 ILE A 12 4.809 -7.884 2.432 1.00 0.00 C ATOM 163 CG2 ILE A 12 3.635 -6.249 3.923 1.00 0.00 C ATOM 164 CD1 ILE A 12 5.678 -7.800 1.200 1.00 0.00 C ATOM 0 H ILE A 12 3.253 -7.351 0.087 1.00 0.00 H new ATOM 0 HA ILE A 12 2.228 -8.303 2.468 1.00 0.00 H new ATOM 0 HB ILE A 12 4.044 -5.965 1.849 1.00 0.00 H new ATOM 0 HG12 ILE A 12 5.441 -7.824 3.318 1.00 0.00 H new ATOM 0 HG13 ILE A 12 4.318 -8.857 2.456 1.00 0.00 H new ATOM 0 HG21 ILE A 12 4.606 -5.874 4.248 1.00 0.00 H new ATOM 0 HG22 ILE A 12 2.906 -5.439 3.949 1.00 0.00 H new ATOM 0 HG23 ILE A 12 3.314 -7.049 4.590 1.00 0.00 H new ATOM 0 HD11 ILE A 12 6.410 -8.608 1.215 1.00 0.00 H new ATOM 0 HD12 ILE A 12 5.056 -7.890 0.309 1.00 0.00 H new ATOM 0 HD13 ILE A 12 6.196 -6.841 1.185 1.00 0.00 H new ATOM 176 N TYR A 13 1.098 -5.309 1.687 1.00 0.00 N ATOM 177 CA TYR A 13 0.055 -4.351 1.983 1.00 0.00 C ATOM 178 C TYR A 13 -1.315 -5.016 1.882 1.00 0.00 C ATOM 179 O TYR A 13 -2.182 -4.829 2.742 1.00 0.00 O ATOM 180 CB TYR A 13 0.161 -3.185 1.007 1.00 0.00 C ATOM 181 CG TYR A 13 -0.225 -1.849 1.592 1.00 0.00 C ATOM 182 CD1 TYR A 13 -1.546 -1.419 1.582 1.00 0.00 C ATOM 183 CD2 TYR A 13 0.732 -1.011 2.149 1.00 0.00 C ATOM 184 CE1 TYR A 13 -1.900 -0.193 2.110 1.00 0.00 C ATOM 185 CE2 TYR A 13 0.386 0.215 2.681 1.00 0.00 C ATOM 186 CZ TYR A 13 -0.929 0.620 2.658 1.00 0.00 C ATOM 187 OH TYR A 13 -1.276 1.842 3.185 1.00 0.00 O ATOM 0 H TYR A 13 1.669 -5.076 0.875 1.00 0.00 H new ATOM 0 HA TYR A 13 0.175 -3.979 3.001 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.186 -3.125 0.640 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.475 -3.389 0.145 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.308 -2.054 1.155 1.00 0.00 H new ATOM 0 HD2 TYR A 13 1.766 -1.324 2.166 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.931 0.128 2.094 1.00 0.00 H new ATOM 0 HE2 TYR A 13 1.143 0.853 3.113 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.672 2.063 3.924 1.00 0.00 H new ATOM 197 N ASN A 14 -1.492 -5.806 0.827 1.00 0.00 N ATOM 198 CA ASN A 14 -2.738 -6.513 0.595 1.00 0.00 C ATOM 199 C ASN A 14 -2.998 -7.552 1.681 1.00 0.00 C ATOM 200 O ASN A 14 -4.012 -7.486 2.378 1.00 0.00 O ATOM 201 CB ASN A 14 -2.702 -7.182 -0.776 1.00 0.00 C ATOM 202 CG ASN A 14 -3.185 -6.261 -1.881 1.00 0.00 C ATOM 203 OD1 ASN A 14 -2.662 -5.038 -1.906 1.00 0.00 O flip ATOM 204 ND2 ASN A 14 -4.019 -6.642 -2.702 1.00 0.00 N flip ATOM 0 H ASN A 14 -0.779 -5.970 0.116 1.00 0.00 H new ATOM 0 HA ASN A 14 -3.552 -5.789 0.625 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -1.684 -7.504 -0.994 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -3.322 -8.078 -0.757 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -4.394 -7.589 -2.646 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -4.335 -6.011 -3.438 1.00 0.00 H new ATOM 211 N THR A 15 -2.082 -8.510 1.836 1.00 0.00 N ATOM 212 CA THR A 15 -2.253 -9.540 2.857 1.00 0.00 C ATOM 213 C THR A 15 -2.360 -8.899 4.231 1.00 0.00 C ATOM 214 O THR A 15 -3.208 -9.276 5.037 1.00 0.00 O ATOM 215 CB THR A 15 -1.109 -10.556 2.828 1.00 0.00 C ATOM 216 OG1 THR A 15 -1.019 -11.246 4.061 1.00 0.00 O ATOM 217 CG2 THR A 15 0.246 -9.944 2.549 1.00 0.00 C ATOM 0 H THR A 15 -1.231 -8.593 1.279 1.00 0.00 H new ATOM 0 HA THR A 15 -3.176 -10.078 2.641 1.00 0.00 H new ATOM 0 HB THR A 15 -1.355 -11.231 2.008 1.00 0.00 H new ATOM 0 HG1 THR A 15 -0.283 -11.892 4.022 1.00 0.00 H new ATOM 0 HG21 THR A 15 1.005 -10.727 2.544 1.00 0.00 H new ATOM 0 HG22 THR A 15 0.229 -9.450 1.578 1.00 0.00 H new ATOM 0 HG23 THR A 15 0.482 -9.214 3.324 1.00 0.00 H new ATOM 225 N CYS A 16 -1.517 -7.903 4.483 1.00 0.00 N ATOM 226 CA CYS A 16 -1.545 -7.188 5.748 1.00 0.00 C ATOM 227 C CYS A 16 -2.976 -6.769 6.059 1.00 0.00 C ATOM 228 O CYS A 16 -3.524 -7.106 7.110 1.00 0.00 O ATOM 229 CB CYS A 16 -0.632 -5.965 5.666 1.00 0.00 C ATOM 230 SG CYS A 16 -0.973 -4.666 6.895 1.00 0.00 S ATOM 0 H CYS A 16 -0.808 -7.575 3.827 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.186 -7.836 6.548 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.401 -6.293 5.783 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.718 -5.533 4.669 1.00 0.00 H new ATOM 235 N ARG A 17 -3.582 -6.049 5.120 1.00 0.00 N ATOM 236 CA ARG A 17 -4.958 -5.602 5.275 1.00 0.00 C ATOM 237 C ARG A 17 -5.886 -6.799 5.454 1.00 0.00 C ATOM 238 O ARG A 17 -6.875 -6.731 6.183 1.00 0.00 O ATOM 239 CB ARG A 17 -5.388 -4.789 4.054 1.00 0.00 C ATOM 240 CG ARG A 17 -5.426 -3.290 4.303 1.00 0.00 C ATOM 241 CD ARG A 17 -6.588 -2.633 3.575 1.00 0.00 C ATOM 242 NE ARG A 17 -7.236 -1.608 4.391 1.00 0.00 N ATOM 243 CZ ARG A 17 -7.897 -1.867 5.517 1.00 0.00 C ATOM 244 NH1 ARG A 17 -8.000 -3.112 5.964 1.00 0.00 N ATOM 245 NH2 ARG A 17 -8.457 -0.875 6.198 1.00 0.00 N ATOM 0 H ARG A 17 -3.141 -5.764 4.246 1.00 0.00 H new ATOM 0 HA ARG A 17 -5.021 -4.971 6.162 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -4.703 -4.995 3.231 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -6.376 -5.121 3.737 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -5.512 -3.100 5.373 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -4.489 -2.842 3.974 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -6.229 -2.185 2.648 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -7.319 -3.393 3.299 1.00 0.00 H new ATOM 0 HE ARG A 17 -7.178 -0.638 4.080 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -7.571 -3.878 5.444 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -8.508 -3.303 6.828 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -8.380 0.084 5.858 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -8.964 -1.071 7.061 1.00 0.00 H new ATOM 259 N LEU A 18 -5.553 -7.898 4.780 1.00 0.00 N ATOM 260 CA LEU A 18 -6.349 -9.114 4.858 1.00 0.00 C ATOM 261 C LEU A 18 -6.399 -9.638 6.289 1.00 0.00 C ATOM 262 O LEU A 18 -7.329 -10.352 6.668 1.00 0.00 O ATOM 263 CB LEU A 18 -5.777 -10.175 3.899 1.00 0.00 C ATOM 264 CG LEU A 18 -5.056 -11.349 4.561 1.00 0.00 C ATOM 265 CD1 LEU A 18 -6.056 -12.318 5.180 1.00 0.00 C ATOM 266 CD2 LEU A 18 -4.168 -12.068 3.557 1.00 0.00 C ATOM 0 H LEU A 18 -4.736 -7.968 4.174 1.00 0.00 H new ATOM 0 HA LEU A 18 -7.371 -8.887 4.555 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -6.594 -10.569 3.294 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -5.083 -9.684 3.217 1.00 0.00 H new ATOM 0 HG LEU A 18 -4.425 -10.954 5.357 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -5.521 -13.146 5.645 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -6.647 -11.798 5.934 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -6.717 -12.704 4.404 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -3.664 -12.900 4.048 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -4.778 -12.446 2.737 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -3.425 -11.373 3.166 1.00 0.00 H new ATOM 278 N GLY A 19 -5.396 -9.279 7.079 1.00 0.00 N ATOM 279 CA GLY A 19 -5.346 -9.720 8.457 1.00 0.00 C ATOM 280 C GLY A 19 -5.675 -8.606 9.429 1.00 0.00 C ATOM 281 O GLY A 19 -5.306 -8.671 10.602 1.00 0.00 O ATOM 0 H GLY A 19 -4.616 -8.690 6.789 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.048 -10.542 8.599 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.351 -10.108 8.676 1.00 0.00 H new ATOM 285 N GLY A 20 -6.366 -7.580 8.942 1.00 0.00 N ATOM 286 CA GLY A 20 -6.722 -6.466 9.796 1.00 0.00 C ATOM 287 C GLY A 20 -5.505 -5.685 10.248 1.00 0.00 C ATOM 288 O GLY A 20 -5.239 -5.567 11.444 1.00 0.00 O ATOM 0 H GLY A 20 -6.684 -7.502 7.976 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -7.401 -5.802 9.261 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -7.260 -6.836 10.669 1.00 0.00 H new ATOM 292 N GLY A 21 -4.767 -5.151 9.282 1.00 0.00 N ATOM 293 CA GLY A 21 -3.581 -4.383 9.585 1.00 0.00 C ATOM 294 C GLY A 21 -3.638 -3.002 8.976 1.00 0.00 C ATOM 295 O GLY A 21 -3.778 -2.853 7.762 1.00 0.00 O ATOM 0 H GLY A 21 -4.974 -5.239 8.287 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.468 -4.299 10.666 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -2.702 -4.909 9.212 1.00 0.00 H new ATOM 299 N SER A 22 -3.540 -1.995 9.829 1.00 0.00 N ATOM 300 CA SER A 22 -3.587 -0.598 9.401 1.00 0.00 C ATOM 301 C SER A 22 -2.823 -0.385 8.100 1.00 0.00 C ATOM 302 O SER A 22 -1.912 -1.144 7.769 1.00 0.00 O ATOM 303 CB SER A 22 -3.019 0.316 10.487 1.00 0.00 C ATOM 304 OG SER A 22 -2.932 -0.358 11.731 1.00 0.00 O ATOM 0 H SER A 22 -3.426 -2.118 10.835 1.00 0.00 H new ATOM 0 HA SER A 22 -4.633 -0.346 9.228 1.00 0.00 H new ATOM 0 HB2 SER A 22 -2.030 0.666 10.190 1.00 0.00 H new ATOM 0 HB3 SER A 22 -3.652 1.197 10.592 1.00 0.00 H new ATOM 0 HG SER A 22 -2.564 0.249 12.407 1.00 0.00 H new ATOM 310 N ARG A 23 -3.206 0.649 7.370 1.00 0.00 N ATOM 311 CA ARG A 23 -2.572 0.972 6.104 1.00 0.00 C ATOM 312 C ARG A 23 -1.101 1.309 6.305 1.00 0.00 C ATOM 313 O ARG A 23 -0.246 0.930 5.504 1.00 0.00 O ATOM 314 CB ARG A 23 -3.298 2.148 5.449 1.00 0.00 C ATOM 315 CG ARG A 23 -4.108 1.760 4.222 1.00 0.00 C ATOM 316 CD ARG A 23 -5.105 0.657 4.539 1.00 0.00 C ATOM 317 NE ARG A 23 -6.262 1.158 5.276 1.00 0.00 N ATOM 318 CZ ARG A 23 -7.181 1.966 4.753 1.00 0.00 C ATOM 319 NH1 ARG A 23 -7.083 2.365 3.491 1.00 0.00 N ATOM 320 NH2 ARG A 23 -8.202 2.376 5.493 1.00 0.00 N ATOM 0 H ARG A 23 -3.959 1.283 7.636 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.634 0.101 5.451 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.962 2.607 6.181 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -2.565 2.904 5.166 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -4.639 2.634 3.844 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -3.436 1.428 3.431 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -5.440 0.194 3.611 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -4.612 -0.120 5.123 1.00 0.00 H new ATOM 0 HE ARG A 23 -6.372 0.872 6.249 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -6.300 2.052 2.917 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -7.790 2.984 3.096 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -8.283 2.072 6.463 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -8.906 2.995 5.092 1.00 0.00 H new ATOM 334 N GLU A 24 -0.823 2.030 7.377 1.00 0.00 N ATOM 335 CA GLU A 24 0.537 2.440 7.701 1.00 0.00 C ATOM 336 C GLU A 24 1.389 1.261 8.160 1.00 0.00 C ATOM 337 O GLU A 24 2.584 1.202 7.873 1.00 0.00 O ATOM 338 CB GLU A 24 0.515 3.530 8.774 1.00 0.00 C ATOM 339 CG GLU A 24 -0.705 4.432 8.689 1.00 0.00 C ATOM 340 CD GLU A 24 -0.510 5.751 9.410 1.00 0.00 C ATOM 341 OE1 GLU A 24 0.372 6.531 8.995 1.00 0.00 O ATOM 342 OE2 GLU A 24 -1.241 6.006 10.390 1.00 0.00 O ATOM 0 H GLU A 24 -1.526 2.347 8.045 1.00 0.00 H new ATOM 0 HA GLU A 24 0.990 2.838 6.793 1.00 0.00 H new ATOM 0 HB2 GLU A 24 0.545 3.062 9.758 1.00 0.00 H new ATOM 0 HB3 GLU A 24 1.415 4.138 8.683 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -0.936 4.626 7.642 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -1.565 3.914 9.114 1.00 0.00 H new ATOM 349 N ARG A 25 0.774 0.326 8.878 1.00 0.00 N ATOM 350 CA ARG A 25 1.491 -0.841 9.375 1.00 0.00 C ATOM 351 C ARG A 25 2.161 -1.590 8.230 1.00 0.00 C ATOM 352 O ARG A 25 3.348 -1.910 8.292 1.00 0.00 O ATOM 353 CB ARG A 25 0.540 -1.774 10.125 1.00 0.00 C ATOM 354 CG ARG A 25 1.223 -2.997 10.713 1.00 0.00 C ATOM 355 CD ARG A 25 2.189 -2.617 11.824 1.00 0.00 C ATOM 356 NE ARG A 25 1.491 -2.244 13.052 1.00 0.00 N ATOM 357 CZ ARG A 25 0.966 -3.123 13.903 1.00 0.00 C ATOM 358 NH1 ARG A 25 1.059 -4.425 13.664 1.00 0.00 N ATOM 359 NH2 ARG A 25 0.349 -2.699 14.996 1.00 0.00 N ATOM 0 H ARG A 25 -0.215 0.354 9.127 1.00 0.00 H new ATOM 0 HA ARG A 25 2.262 -0.497 10.064 1.00 0.00 H new ATOM 0 HB2 ARG A 25 0.057 -1.217 10.928 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -0.247 -2.100 9.445 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.471 -3.683 11.103 1.00 0.00 H new ATOM 0 HG3 ARG A 25 1.761 -3.527 9.927 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.856 -3.455 12.026 1.00 0.00 H new ATOM 0 HD3 ARG A 25 2.812 -1.786 11.494 1.00 0.00 H new ATOM 0 HE ARG A 25 1.401 -1.252 13.270 1.00 0.00 H new ATOM 0 HH11 ARG A 25 1.535 -4.757 12.825 1.00 0.00 H new ATOM 0 HH12 ARG A 25 0.655 -5.094 14.319 1.00 0.00 H new ATOM 0 HH21 ARG A 25 0.276 -1.699 15.185 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -0.053 -3.372 15.648 1.00 0.00 H new ATOM 373 N CYS A 26 1.394 -1.855 7.181 1.00 0.00 N ATOM 374 CA CYS A 26 1.921 -2.556 6.013 1.00 0.00 C ATOM 375 C CYS A 26 2.883 -1.655 5.253 1.00 0.00 C ATOM 376 O CYS A 26 3.913 -2.108 4.756 1.00 0.00 O ATOM 377 CB CYS A 26 0.802 -3.035 5.076 1.00 0.00 C ATOM 378 SG CYS A 26 -0.879 -2.975 5.782 1.00 0.00 S ATOM 0 H CYS A 26 0.409 -1.598 7.113 1.00 0.00 H new ATOM 0 HA CYS A 26 2.451 -3.438 6.372 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.821 -2.426 4.172 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.016 -4.060 4.775 1.00 0.00 H new ATOM 383 N ALA A 27 2.541 -0.372 5.173 1.00 0.00 N ATOM 384 CA ALA A 27 3.382 0.595 4.480 1.00 0.00 C ATOM 385 C ALA A 27 4.798 0.561 5.037 1.00 0.00 C ATOM 386 O ALA A 27 5.770 0.477 4.287 1.00 0.00 O ATOM 387 CB ALA A 27 2.788 1.993 4.593 1.00 0.00 C ATOM 0 H ALA A 27 1.691 0.019 5.578 1.00 0.00 H new ATOM 0 HA ALA A 27 3.425 0.328 3.424 1.00 0.00 H new ATOM 0 HB1 ALA A 27 3.428 2.704 4.070 1.00 0.00 H new ATOM 0 HB2 ALA A 27 1.794 2.003 4.146 1.00 0.00 H new ATOM 0 HB3 ALA A 27 2.716 2.274 5.644 1.00 0.00 H new ATOM 393 N SER A 28 4.908 0.605 6.360 1.00 0.00 N ATOM 394 CA SER A 28 6.206 0.553 7.014 1.00 0.00 C ATOM 395 C SER A 28 6.811 -0.841 6.870 1.00 0.00 C ATOM 396 O SER A 28 8.028 -1.014 6.930 1.00 0.00 O ATOM 397 CB SER A 28 6.074 0.918 8.493 1.00 0.00 C ATOM 398 OG SER A 28 5.173 0.048 9.156 1.00 0.00 O ATOM 0 H SER A 28 4.115 0.676 6.998 1.00 0.00 H new ATOM 0 HA SER A 28 6.866 1.276 6.535 1.00 0.00 H new ATOM 0 HB2 SER A 28 7.052 0.867 8.972 1.00 0.00 H new ATOM 0 HB3 SER A 28 5.726 1.947 8.587 1.00 0.00 H new ATOM 0 HG SER A 28 4.745 -0.542 8.500 1.00 0.00 H new ATOM 404 N LEU A 29 5.942 -1.833 6.680 1.00 0.00 N ATOM 405 CA LEU A 29 6.368 -3.218 6.526 1.00 0.00 C ATOM 406 C LEU A 29 7.081 -3.435 5.196 1.00 0.00 C ATOM 407 O LEU A 29 8.237 -3.856 5.163 1.00 0.00 O ATOM 408 CB LEU A 29 5.156 -4.150 6.621 1.00 0.00 C ATOM 409 CG LEU A 29 5.391 -5.450 7.393 1.00 0.00 C ATOM 410 CD1 LEU A 29 6.323 -6.369 6.620 1.00 0.00 C ATOM 411 CD2 LEU A 29 5.954 -5.154 8.775 1.00 0.00 C ATOM 0 H LEU A 29 4.932 -1.699 6.629 1.00 0.00 H new ATOM 0 HA LEU A 29 7.070 -3.445 7.329 1.00 0.00 H new ATOM 0 HB2 LEU A 29 4.338 -3.608 7.095 1.00 0.00 H new ATOM 0 HB3 LEU A 29 4.830 -4.400 5.611 1.00 0.00 H new ATOM 0 HG LEU A 29 4.434 -5.957 7.514 1.00 0.00 H new ATOM 0 HD11 LEU A 29 6.478 -7.288 7.185 1.00 0.00 H new ATOM 0 HD12 LEU A 29 5.879 -6.607 5.653 1.00 0.00 H new ATOM 0 HD13 LEU A 29 7.280 -5.871 6.467 1.00 0.00 H new ATOM 0 HD21 LEU A 29 6.115 -6.090 9.310 1.00 0.00 H new ATOM 0 HD22 LEU A 29 6.902 -4.625 8.676 1.00 0.00 H new ATOM 0 HD23 LEU A 29 5.249 -4.535 9.330 1.00 0.00 H new ATOM 423 N SER A 30 6.382 -3.155 4.100 1.00 0.00 N ATOM 424 CA SER A 30 6.953 -3.331 2.769 1.00 0.00 C ATOM 425 C SER A 30 7.630 -2.054 2.283 1.00 0.00 C ATOM 426 O SER A 30 8.702 -2.099 1.680 1.00 0.00 O ATOM 427 CB SER A 30 5.871 -3.767 1.778 1.00 0.00 C ATOM 428 OG SER A 30 6.281 -4.912 1.051 1.00 0.00 O ATOM 0 H SER A 30 5.423 -2.807 4.107 1.00 0.00 H new ATOM 0 HA SER A 30 7.711 -4.111 2.831 1.00 0.00 H new ATOM 0 HB2 SER A 30 4.947 -3.984 2.315 1.00 0.00 H new ATOM 0 HB3 SER A 30 5.655 -2.952 1.088 1.00 0.00 H new ATOM 0 HG SER A 30 7.000 -4.666 0.432 1.00 0.00 H new ATOM 434 N GLY A 31 6.999 -0.916 2.549 1.00 0.00 N ATOM 435 CA GLY A 31 7.557 0.355 2.132 1.00 0.00 C ATOM 436 C GLY A 31 6.715 1.042 1.073 1.00 0.00 C ATOM 437 O GLY A 31 7.222 1.850 0.294 1.00 0.00 O ATOM 0 H GLY A 31 6.111 -0.852 3.046 1.00 0.00 H new ATOM 0 HA2 GLY A 31 7.649 1.009 2.999 1.00 0.00 H new ATOM 0 HA3 GLY A 31 8.563 0.196 1.744 1.00 0.00 H new ATOM 441 N CYS A 32 5.426 0.720 1.045 1.00 0.00 N ATOM 442 CA CYS A 32 4.511 1.308 0.080 1.00 0.00 C ATOM 443 C CYS A 32 4.176 2.748 0.453 1.00 0.00 C ATOM 444 O CYS A 32 4.704 3.287 1.426 1.00 0.00 O ATOM 445 CB CYS A 32 3.231 0.477 0.008 1.00 0.00 C ATOM 446 SG CYS A 32 3.453 -1.169 -0.736 1.00 0.00 S ATOM 0 H CYS A 32 4.993 0.052 1.683 1.00 0.00 H new ATOM 0 HA CYS A 32 4.996 1.312 -0.896 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.831 0.358 1.015 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.486 1.026 -0.568 1.00 0.00 H new ATOM 451 N LYS A 33 3.293 3.363 -0.323 1.00 0.00 N ATOM 452 CA LYS A 33 2.882 4.738 -0.076 1.00 0.00 C ATOM 453 C LYS A 33 1.365 4.834 0.035 1.00 0.00 C ATOM 454 O LYS A 33 0.635 4.172 -0.701 1.00 0.00 O ATOM 455 CB LYS A 33 3.384 5.653 -1.196 1.00 0.00 C ATOM 456 CG LYS A 33 3.293 7.136 -0.863 1.00 0.00 C ATOM 457 CD LYS A 33 3.915 7.452 0.490 1.00 0.00 C ATOM 458 CE LYS A 33 5.345 6.940 0.588 1.00 0.00 C ATOM 459 NZ LYS A 33 6.284 7.997 1.056 1.00 0.00 N ATOM 0 H LYS A 33 2.847 2.929 -1.131 1.00 0.00 H new ATOM 0 HA LYS A 33 3.321 5.061 0.868 1.00 0.00 H new ATOM 0 HB2 LYS A 33 4.421 5.403 -1.420 1.00 0.00 H new ATOM 0 HB3 LYS A 33 2.807 5.457 -2.100 1.00 0.00 H new ATOM 0 HG2 LYS A 33 3.796 7.714 -1.638 1.00 0.00 H new ATOM 0 HG3 LYS A 33 2.248 7.445 -0.863 1.00 0.00 H new ATOM 0 HD2 LYS A 33 3.903 8.530 0.653 1.00 0.00 H new ATOM 0 HD3 LYS A 33 3.313 7.003 1.280 1.00 0.00 H new ATOM 0 HE2 LYS A 33 5.381 6.093 1.274 1.00 0.00 H new ATOM 0 HE3 LYS A 33 5.667 6.574 -0.387 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 7.247 7.607 1.109 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 6.269 8.795 0.389 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 5.992 8.328 1.998 1.00 0.00 H new ATOM 473 N ILE A 34 0.897 5.660 0.964 1.00 0.00 N ATOM 474 CA ILE A 34 -0.533 5.837 1.172 1.00 0.00 C ATOM 475 C ILE A 34 -1.111 6.847 0.183 1.00 0.00 C ATOM 476 O ILE A 34 -0.513 7.893 -0.068 1.00 0.00 O ATOM 477 CB ILE A 34 -0.837 6.287 2.620 1.00 0.00 C ATOM 478 CG1 ILE A 34 -2.245 5.849 3.021 1.00 0.00 C ATOM 479 CG2 ILE A 34 -0.674 7.794 2.778 1.00 0.00 C ATOM 480 CD1 ILE A 34 -2.387 4.350 3.160 1.00 0.00 C ATOM 0 H ILE A 34 1.487 6.216 1.583 1.00 0.00 H new ATOM 0 HA ILE A 34 -1.007 4.870 1.002 1.00 0.00 H new ATOM 0 HB ILE A 34 -0.117 5.808 3.284 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.510 6.322 3.967 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -2.956 6.207 2.276 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -0.895 8.078 3.807 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.350 8.077 2.535 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -1.361 8.307 2.105 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.410 4.106 3.446 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -2.153 3.873 2.208 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -1.700 3.989 3.926 1.00 0.00 H new ATOM 492 N ILE A 35 -2.273 6.527 -0.377 1.00 0.00 N ATOM 493 CA ILE A 35 -2.923 7.411 -1.340 1.00 0.00 C ATOM 494 C ILE A 35 -3.159 8.792 -0.743 1.00 0.00 C ATOM 495 O ILE A 35 -3.154 8.964 0.475 1.00 0.00 O ATOM 496 CB ILE A 35 -4.276 6.852 -1.834 1.00 0.00 C ATOM 497 CG1 ILE A 35 -4.219 5.330 -2.005 1.00 0.00 C ATOM 498 CG2 ILE A 35 -4.670 7.517 -3.144 1.00 0.00 C ATOM 499 CD1 ILE A 35 -3.034 4.853 -2.817 1.00 0.00 C ATOM 0 H ILE A 35 -2.783 5.665 -0.182 1.00 0.00 H new ATOM 0 HA ILE A 35 -2.244 7.481 -2.189 1.00 0.00 H new ATOM 0 HB ILE A 35 -5.031 7.076 -1.080 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -4.185 4.864 -1.020 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -5.137 4.993 -2.486 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -5.625 7.116 -3.483 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -4.762 8.593 -2.993 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -3.906 7.320 -3.896 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -3.060 3.766 -2.895 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -3.077 5.290 -3.815 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -2.110 5.159 -2.326 1.00 0.00 H new ATOM 511 N SER A 36 -3.369 9.774 -1.611 1.00 0.00 N ATOM 512 CA SER A 36 -3.612 11.145 -1.175 1.00 0.00 C ATOM 513 C SER A 36 -4.298 11.959 -2.270 1.00 0.00 C ATOM 514 O SER A 36 -4.234 13.188 -2.272 1.00 0.00 O ATOM 515 CB SER A 36 -2.296 11.814 -0.776 1.00 0.00 C ATOM 516 OG SER A 36 -2.521 12.897 0.109 1.00 0.00 O ATOM 0 H SER A 36 -3.376 9.647 -2.623 1.00 0.00 H new ATOM 0 HA SER A 36 -4.274 11.110 -0.310 1.00 0.00 H new ATOM 0 HB2 SER A 36 -1.642 11.082 -0.301 1.00 0.00 H new ATOM 0 HB3 SER A 36 -1.781 12.170 -1.668 1.00 0.00 H new ATOM 0 HG SER A 36 -3.195 13.497 -0.273 1.00 0.00 H new ATOM 522 N ALA A 37 -4.954 11.267 -3.200 1.00 0.00 N ATOM 523 CA ALA A 37 -5.651 11.928 -4.301 1.00 0.00 C ATOM 524 C ALA A 37 -6.239 10.907 -5.270 1.00 0.00 C ATOM 525 O ALA A 37 -6.290 11.145 -6.476 1.00 0.00 O ATOM 526 CB ALA A 37 -4.711 12.870 -5.040 1.00 0.00 C ATOM 0 H ALA A 37 -5.017 10.249 -3.213 1.00 0.00 H new ATOM 0 HA ALA A 37 -6.470 12.509 -3.877 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -5.248 13.353 -5.856 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -4.340 13.628 -4.351 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -3.871 12.304 -5.443 1.00 0.00 H new ATOM 532 N SER A 38 -6.680 9.770 -4.737 1.00 0.00 N ATOM 533 CA SER A 38 -7.261 8.714 -5.561 1.00 0.00 C ATOM 534 C SER A 38 -6.195 8.050 -6.430 1.00 0.00 C ATOM 535 O SER A 38 -5.916 6.860 -6.283 1.00 0.00 O ATOM 536 CB SER A 38 -8.383 9.275 -6.442 1.00 0.00 C ATOM 537 OG SER A 38 -9.635 8.708 -6.095 1.00 0.00 O ATOM 0 H SER A 38 -6.646 9.557 -3.740 1.00 0.00 H new ATOM 0 HA SER A 38 -7.680 7.961 -4.894 1.00 0.00 H new ATOM 0 HB2 SER A 38 -8.428 10.359 -6.333 1.00 0.00 H new ATOM 0 HB3 SER A 38 -8.165 9.069 -7.490 1.00 0.00 H new ATOM 0 HG SER A 38 -10.335 9.083 -6.670 1.00 0.00 H new ATOM 543 N THR A 39 -5.605 8.824 -7.336 1.00 0.00 N ATOM 544 CA THR A 39 -4.573 8.302 -8.229 1.00 0.00 C ATOM 545 C THR A 39 -3.387 7.753 -7.435 1.00 0.00 C ATOM 546 O THR A 39 -3.279 6.544 -7.230 1.00 0.00 O ATOM 547 CB THR A 39 -4.109 9.383 -9.220 1.00 0.00 C ATOM 548 OG1 THR A 39 -2.813 9.091 -9.717 1.00 0.00 O ATOM 549 CG2 THR A 39 -4.079 10.784 -8.637 1.00 0.00 C ATOM 0 H THR A 39 -5.822 9.811 -7.472 1.00 0.00 H new ATOM 0 HA THR A 39 -5.008 7.481 -8.799 1.00 0.00 H new ATOM 0 HB THR A 39 -4.852 9.366 -10.017 1.00 0.00 H new ATOM 0 HG1 THR A 39 -2.539 9.790 -10.346 1.00 0.00 H new ATOM 0 HG21 THR A 39 -3.741 11.488 -9.398 1.00 0.00 H new ATOM 0 HG22 THR A 39 -5.079 11.061 -8.305 1.00 0.00 H new ATOM 0 HG23 THR A 39 -3.395 10.811 -7.789 1.00 0.00 H new ATOM 557 N CYS A 40 -2.498 8.640 -6.991 1.00 0.00 N ATOM 558 CA CYS A 40 -1.326 8.231 -6.222 1.00 0.00 C ATOM 559 C CYS A 40 -0.426 9.429 -5.923 1.00 0.00 C ATOM 560 O CYS A 40 -0.234 10.298 -6.775 1.00 0.00 O ATOM 561 CB CYS A 40 -0.535 7.161 -6.983 1.00 0.00 C ATOM 562 SG CYS A 40 -0.703 5.483 -6.294 1.00 0.00 S ATOM 0 H CYS A 40 -2.568 9.645 -7.151 1.00 0.00 H new ATOM 0 HA CYS A 40 -1.672 7.813 -5.277 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -0.865 7.151 -8.022 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.519 7.437 -6.986 1.00 0.00 H new ATOM 567 N PRO A 41 0.140 9.495 -4.704 1.00 0.00 N ATOM 568 CA PRO A 41 1.021 10.596 -4.301 1.00 0.00 C ATOM 569 C PRO A 41 2.259 10.704 -5.188 1.00 0.00 C ATOM 570 O PRO A 41 2.369 11.618 -6.005 1.00 0.00 O ATOM 571 CB PRO A 41 1.420 10.244 -2.861 1.00 0.00 C ATOM 572 CG PRO A 41 1.122 8.790 -2.713 1.00 0.00 C ATOM 573 CD PRO A 41 -0.034 8.507 -3.627 1.00 0.00 C ATOM 0 HA PRO A 41 0.522 11.561 -4.388 1.00 0.00 H new ATOM 0 HB2 PRO A 41 2.476 10.449 -2.684 1.00 0.00 H new ATOM 0 HB3 PRO A 41 0.856 10.836 -2.141 1.00 0.00 H new ATOM 0 HG2 PRO A 41 1.988 8.185 -2.982 1.00 0.00 H new ATOM 0 HG3 PRO A 41 0.871 8.547 -1.681 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -0.005 7.486 -4.008 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -0.990 8.630 -3.118 1.00 0.00 H new ATOM 581 N SER A 42 3.189 9.768 -5.022 1.00 0.00 N ATOM 582 CA SER A 42 4.416 9.765 -5.808 1.00 0.00 C ATOM 583 C SER A 42 4.130 9.407 -7.265 1.00 0.00 C ATOM 584 O SER A 42 3.964 10.290 -8.106 1.00 0.00 O ATOM 585 CB SER A 42 5.429 8.785 -5.209 1.00 0.00 C ATOM 586 OG SER A 42 6.321 9.447 -4.329 1.00 0.00 O ATOM 0 H SER A 42 3.115 9.003 -4.351 1.00 0.00 H new ATOM 0 HA SER A 42 4.839 10.769 -5.781 1.00 0.00 H new ATOM 0 HB2 SER A 42 4.902 7.996 -4.672 1.00 0.00 H new ATOM 0 HB3 SER A 42 5.992 8.305 -6.009 1.00 0.00 H new ATOM 0 HG SER A 42 6.994 8.812 -4.006 1.00 0.00 H new ATOM 592 N ASP A 43 4.072 8.109 -7.560 1.00 0.00 N ATOM 593 CA ASP A 43 3.805 7.647 -8.918 1.00 0.00 C ATOM 594 C ASP A 43 3.760 6.123 -8.982 1.00 0.00 C ATOM 595 O ASP A 43 4.214 5.521 -9.956 1.00 0.00 O ATOM 596 CB ASP A 43 4.872 8.174 -9.880 1.00 0.00 C ATOM 597 CG ASP A 43 4.546 7.870 -11.329 1.00 0.00 C ATOM 598 OD1 ASP A 43 3.451 8.261 -11.787 1.00 0.00 O ATOM 599 OD2 ASP A 43 5.385 7.239 -12.007 1.00 0.00 O ATOM 0 H ASP A 43 4.206 7.362 -6.878 1.00 0.00 H new ATOM 0 HA ASP A 43 2.830 8.034 -9.216 1.00 0.00 H new ATOM 0 HB2 ASP A 43 4.972 9.252 -9.752 1.00 0.00 H new ATOM 0 HB3 ASP A 43 5.836 7.732 -9.627 1.00 0.00 H new ATOM 604 N TYR A 44 3.210 5.501 -7.943 1.00 0.00 N ATOM 605 CA TYR A 44 3.110 4.048 -7.892 1.00 0.00 C ATOM 606 C TYR A 44 1.669 3.592 -8.118 1.00 0.00 C ATOM 607 O TYR A 44 0.988 3.178 -7.180 1.00 0.00 O ATOM 608 CB TYR A 44 3.615 3.513 -6.548 1.00 0.00 C ATOM 609 CG TYR A 44 4.691 4.359 -5.903 1.00 0.00 C ATOM 610 CD1 TYR A 44 5.890 4.613 -6.556 1.00 0.00 C ATOM 611 CD2 TYR A 44 4.506 4.900 -4.637 1.00 0.00 C ATOM 612 CE1 TYR A 44 6.875 5.381 -5.965 1.00 0.00 C ATOM 613 CE2 TYR A 44 5.486 5.669 -4.039 1.00 0.00 C ATOM 614 CZ TYR A 44 6.668 5.907 -4.707 1.00 0.00 C ATOM 615 OH TYR A 44 7.647 6.671 -4.116 1.00 0.00 O ATOM 0 H TYR A 44 2.828 5.980 -7.128 1.00 0.00 H new ATOM 0 HA TYR A 44 3.736 3.647 -8.689 1.00 0.00 H new ATOM 0 HB2 TYR A 44 2.772 3.435 -5.862 1.00 0.00 H new ATOM 0 HB3 TYR A 44 4.002 2.504 -6.694 1.00 0.00 H new ATOM 0 HD1 TYR A 44 6.055 4.204 -7.542 1.00 0.00 H new ATOM 0 HD2 TYR A 44 3.581 4.716 -4.111 1.00 0.00 H new ATOM 0 HE1 TYR A 44 7.802 5.568 -6.486 1.00 0.00 H new ATOM 0 HE2 TYR A 44 5.327 6.081 -3.054 1.00 0.00 H new ATOM 0 HH TYR A 44 7.343 6.966 -3.232 1.00 0.00 H new ATOM 625 N PRO A 45 1.186 3.657 -9.370 1.00 0.00 N ATOM 626 CA PRO A 45 -0.179 3.244 -9.709 1.00 0.00 C ATOM 627 C PRO A 45 -0.376 1.737 -9.577 1.00 0.00 C ATOM 628 O PRO A 45 -0.648 1.046 -10.559 1.00 0.00 O ATOM 629 CB PRO A 45 -0.330 3.679 -11.170 1.00 0.00 C ATOM 630 CG PRO A 45 1.059 3.714 -11.702 1.00 0.00 C ATOM 631 CD PRO A 45 1.930 4.135 -10.551 1.00 0.00 C ATOM 0 HA PRO A 45 -0.918 3.687 -9.041 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -0.950 2.978 -11.729 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -0.807 4.656 -11.244 1.00 0.00 H new ATOM 0 HG2 PRO A 45 1.357 2.736 -12.080 1.00 0.00 H new ATOM 0 HG3 PRO A 45 1.142 4.416 -12.532 1.00 0.00 H new ATOM 0 HD2 PRO A 45 2.921 3.685 -10.611 1.00 0.00 H new ATOM 0 HD3 PRO A 45 2.071 5.216 -10.527 1.00 0.00 H new ATOM 639 N LYS A 46 -0.233 1.231 -8.356 1.00 0.00 N ATOM 640 CA LYS A 46 -0.395 -0.192 -8.095 1.00 0.00 C ATOM 641 C LYS A 46 -0.441 -0.469 -6.594 1.00 0.00 C ATOM 642 O LYS A 46 -0.022 -1.571 -6.182 1.00 0.00 O ATOM 643 CB LYS A 46 0.745 -0.982 -8.740 1.00 0.00 C ATOM 644 CG LYS A 46 0.273 -2.155 -9.584 1.00 0.00 C ATOM 645 CD LYS A 46 -0.567 -1.690 -10.762 1.00 0.00 C ATOM 646 CE LYS A 46 -0.937 -2.849 -11.673 1.00 0.00 C ATOM 647 NZ LYS A 46 0.258 -3.432 -12.343 1.00 0.00 N ATOM 648 OXT LYS A 46 -0.894 0.419 -5.843 1.00 0.00 O ATOM 0 H LYS A 46 -0.005 1.787 -7.532 1.00 0.00 H new ATOM 0 HA LYS A 46 -1.341 -0.512 -8.532 1.00 0.00 H new ATOM 0 HB2 LYS A 46 1.334 -0.310 -9.364 1.00 0.00 H new ATOM 0 HB3 LYS A 46 1.407 -1.352 -7.957 1.00 0.00 H new ATOM 0 HG2 LYS A 46 1.136 -2.713 -9.948 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -0.311 -2.838 -8.966 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -1.474 -1.209 -10.396 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -0.016 -0.941 -11.330 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -1.440 -3.622 -11.091 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -1.645 -2.506 -12.427 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -0.048 -4.049 -13.123 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 0.853 -2.667 -12.720 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 0.805 -3.988 -11.655 1.00 0.00 H new