USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 348 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 79 GLN : amide:sc= 0.791 K(o=1.7,f=-0.29) USER MOD Set 1.2: A 108 TYR OH : rot -6:sc= 0.954 USER MOD Single : A 65 MET CE :methyl -164:sc= -0.0713 (180deg=-0.407) USER MOD Single : A 66 SER OG : rot 180:sc= -0.51 USER MOD Single : A 68 SER OG : rot -169:sc= 1.18 USER MOD Single : A 80 SER OG : rot 99:sc= 1.24 USER MOD Single : A 90 ASN : amide:sc= 0.962 K(o=0.96,f=0) USER MOD Single : A 92 HIS : no HD1:sc= -0.435 X(o=-0.44,f=-0.26) USER MOD Single : A 93 ASN : amide:sc=-0.00172 K(o=-0.0017,f=-0.8) USER MOD Single : A 95 SER OG : rot -150:sc= 0 USER MOD Single : A 96 THR OG1 : rot 180:sc= 0.0571 USER MOD Single : A 109 HIS : no HD1:sc= -2.28 K(o=-2.3,f=0.29) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 65 11.832 -4.537 4.252 1.00 11.00 N ATOM 2 CA MET A 65 12.972 -4.053 5.006 1.00 43.05 C ATOM 3 C MET A 65 12.867 -4.603 6.414 1.00 11.32 C ATOM 4 O MET A 65 11.768 -4.901 6.857 1.00 63.23 O ATOM 5 CB MET A 65 12.946 -2.516 5.021 1.00 13.21 C ATOM 6 CG MET A 65 14.051 -1.854 5.825 1.00 61.12 C ATOM 7 SD MET A 65 13.875 -0.057 5.894 1.00 23.33 S ATOM 8 CE MET A 65 14.061 0.385 4.163 1.00 11.11 C ATOM 0 HA MET A 65 13.910 -4.379 4.556 1.00 43.05 H new ATOM 0 HB2 MET A 65 13.004 -2.158 3.993 1.00 13.21 H new ATOM 0 HB3 MET A 65 11.985 -2.190 5.419 1.00 13.21 H new ATOM 0 HG2 MET A 65 14.049 -2.255 6.838 1.00 61.12 H new ATOM 0 HG3 MET A 65 15.016 -2.105 5.385 1.00 61.12 H new ATOM 0 HE1 MET A 65 14.260 1.454 4.080 1.00 11.11 H new ATOM 0 HE2 MET A 65 14.892 -0.173 3.732 1.00 11.11 H new ATOM 0 HE3 MET A 65 13.144 0.143 3.625 1.00 11.11 H new ATOM 18 N SER A 66 14.008 -4.828 7.069 1.00 65.32 N ATOM 19 CA SER A 66 14.089 -5.229 8.493 1.00 63.12 C ATOM 20 C SER A 66 13.654 -6.700 8.744 1.00 42.34 C ATOM 21 O SER A 66 14.346 -7.463 9.430 1.00 55.43 O ATOM 22 CB SER A 66 13.250 -4.268 9.361 1.00 74.13 C ATOM 23 OG SER A 66 13.495 -2.901 9.007 1.00 25.15 O ATOM 0 H SER A 66 14.922 -4.738 6.626 1.00 65.32 H new ATOM 0 HA SER A 66 15.140 -5.166 8.777 1.00 63.12 H new ATOM 0 HB2 SER A 66 12.191 -4.494 9.238 1.00 74.13 H new ATOM 0 HB3 SER A 66 13.489 -4.422 10.413 1.00 74.13 H new ATOM 0 HG SER A 66 12.949 -2.314 9.571 1.00 25.15 H new ATOM 29 N GLY A 67 12.539 -7.082 8.174 1.00 62.03 N ATOM 30 CA GLY A 67 11.984 -8.380 8.398 1.00 50.31 C ATOM 31 C GLY A 67 10.865 -8.274 9.387 1.00 55.45 C ATOM 32 O GLY A 67 10.769 -9.064 10.321 1.00 72.12 O ATOM 0 H GLY A 67 11.994 -6.496 7.541 1.00 62.03 H new ATOM 0 HA2 GLY A 67 11.618 -8.799 7.461 1.00 50.31 H new ATOM 0 HA3 GLY A 67 12.752 -9.057 8.771 1.00 50.31 H new ATOM 36 N SER A 68 10.022 -7.291 9.165 1.00 51.01 N ATOM 37 CA SER A 68 8.939 -6.967 10.044 1.00 73.33 C ATOM 38 C SER A 68 7.889 -8.083 10.087 1.00 25.33 C ATOM 39 O SER A 68 7.607 -8.738 9.064 1.00 23.53 O ATOM 40 CB SER A 68 8.328 -5.635 9.580 1.00 43.34 C ATOM 41 OG SER A 68 8.094 -5.654 8.166 1.00 44.22 O ATOM 0 H SER A 68 10.078 -6.685 8.347 1.00 51.01 H new ATOM 0 HA SER A 68 9.313 -6.866 11.063 1.00 73.33 H new ATOM 0 HB2 SER A 68 7.391 -5.455 10.107 1.00 43.34 H new ATOM 0 HB3 SER A 68 8.998 -4.813 9.832 1.00 43.34 H new ATOM 0 HG SER A 68 7.864 -4.752 7.860 1.00 44.22 H new ATOM 47 N GLY A 69 7.359 -8.335 11.271 1.00 71.44 N ATOM 48 CA GLY A 69 6.301 -9.292 11.427 1.00 20.33 C ATOM 49 C GLY A 69 5.006 -8.675 10.989 1.00 52.54 C ATOM 50 O GLY A 69 4.284 -8.089 11.805 1.00 12.22 O ATOM 0 H GLY A 69 7.652 -7.883 12.137 1.00 71.44 H new ATOM 0 HA2 GLY A 69 6.511 -10.183 10.835 1.00 20.33 H new ATOM 0 HA3 GLY A 69 6.232 -9.609 12.468 1.00 20.33 H new ATOM 54 N ARG A 70 4.727 -8.795 9.696 1.00 52.01 N ATOM 55 CA ARG A 70 3.589 -8.168 9.039 1.00 22.23 C ATOM 56 C ARG A 70 3.716 -6.667 9.108 1.00 25.44 C ATOM 57 O ARG A 70 3.033 -6.003 9.894 1.00 43.00 O ATOM 58 CB ARG A 70 2.181 -8.620 9.534 1.00 64.41 C ATOM 59 CG ARG A 70 1.800 -10.070 9.253 1.00 64.30 C ATOM 60 CD ARG A 70 2.581 -11.039 10.110 1.00 54.32 C ATOM 61 NE ARG A 70 2.247 -12.427 9.827 1.00 62.12 N ATOM 62 CZ ARG A 70 2.382 -13.430 10.697 1.00 44.14 C ATOM 63 NH1 ARG A 70 2.685 -13.181 11.968 1.00 14.42 N ATOM 64 NH2 ARG A 70 2.171 -14.676 10.307 1.00 5.01 N ATOM 0 H ARG A 70 5.303 -9.346 9.060 1.00 52.01 H new ATOM 0 HA ARG A 70 3.636 -8.516 8.007 1.00 22.23 H new ATOM 0 HB2 ARG A 70 2.127 -8.454 10.610 1.00 64.41 H new ATOM 0 HB3 ARG A 70 1.433 -7.974 9.074 1.00 64.41 H new ATOM 0 HG2 ARG A 70 0.734 -10.206 9.433 1.00 64.30 H new ATOM 0 HG3 ARG A 70 1.977 -10.293 8.201 1.00 64.30 H new ATOM 0 HD2 ARG A 70 3.648 -10.885 9.947 1.00 54.32 H new ATOM 0 HD3 ARG A 70 2.385 -10.829 11.161 1.00 54.32 H new ATOM 0 HE ARG A 70 1.885 -12.649 8.900 1.00 62.12 H new ATOM 0 HH11 ARG A 70 2.815 -12.219 12.282 1.00 14.42 H new ATOM 0 HH12 ARG A 70 2.787 -13.952 12.628 1.00 14.42 H new ATOM 0 HH21 ARG A 70 1.905 -14.870 9.342 1.00 5.01 H new ATOM 0 HH22 ARG A 70 2.274 -15.443 10.972 1.00 5.01 H new ATOM 78 N GLY A 71 4.660 -6.148 8.355 1.00 20.23 N ATOM 79 CA GLY A 71 4.850 -4.724 8.275 1.00 44.32 C ATOM 80 C GLY A 71 3.689 -4.103 7.566 1.00 75.41 C ATOM 81 O GLY A 71 3.230 -3.034 7.937 1.00 31.41 O ATOM 0 H GLY A 71 5.308 -6.696 7.789 1.00 20.23 H new ATOM 0 HA2 GLY A 71 4.946 -4.303 9.276 1.00 44.32 H new ATOM 0 HA3 GLY A 71 5.775 -4.499 7.745 1.00 44.32 H new ATOM 85 N ARG A 72 3.198 -4.823 6.554 1.00 52.21 N ATOM 86 CA ARG A 72 2.031 -4.453 5.761 1.00 15.13 C ATOM 87 C ARG A 72 2.277 -3.194 4.931 1.00 63.32 C ATOM 88 O ARG A 72 3.385 -2.632 4.929 1.00 1.44 O ATOM 89 CB ARG A 72 0.763 -4.323 6.640 1.00 73.14 C ATOM 90 CG ARG A 72 0.359 -5.617 7.356 1.00 24.12 C ATOM 91 CD ARG A 72 -0.022 -6.720 6.369 1.00 15.34 C ATOM 92 NE ARG A 72 -1.187 -6.335 5.561 1.00 21.22 N ATOM 93 CZ ARG A 72 -1.672 -6.991 4.494 1.00 24.35 C ATOM 94 NH1 ARG A 72 -1.096 -8.110 4.053 1.00 23.43 N ATOM 95 NH2 ARG A 72 -2.746 -6.521 3.882 1.00 32.30 N ATOM 0 H ARG A 72 3.616 -5.705 6.258 1.00 52.21 H new ATOM 0 HA ARG A 72 1.855 -5.265 5.056 1.00 15.13 H new ATOM 0 HB2 ARG A 72 0.930 -3.545 7.385 1.00 73.14 H new ATOM 0 HB3 ARG A 72 -0.067 -3.993 6.015 1.00 73.14 H new ATOM 0 HG2 ARG A 72 1.184 -5.959 7.981 1.00 24.12 H new ATOM 0 HG3 ARG A 72 -0.482 -5.417 8.020 1.00 24.12 H new ATOM 0 HD2 ARG A 72 0.823 -6.933 5.714 1.00 15.34 H new ATOM 0 HD3 ARG A 72 -0.242 -7.638 6.914 1.00 15.34 H new ATOM 0 HE ARG A 72 -1.677 -5.484 5.838 1.00 21.22 H new ATOM 0 HH11 ARG A 72 -0.273 -8.481 4.528 1.00 23.43 H new ATOM 0 HH12 ARG A 72 -1.478 -8.595 3.241 1.00 23.43 H new ATOM 0 HH21 ARG A 72 -3.195 -5.670 4.221 1.00 32.30 H new ATOM 0 HH22 ARG A 72 -3.125 -7.009 3.070 1.00 32.30 H new ATOM 109 N GLY A 73 1.264 -2.783 4.214 1.00 43.43 N ATOM 110 CA GLY A 73 1.371 -1.641 3.363 1.00 43.53 C ATOM 111 C GLY A 73 0.208 -1.574 2.416 1.00 63.33 C ATOM 112 O GLY A 73 0.270 -2.079 1.294 1.00 70.43 O ATOM 0 H GLY A 73 0.348 -3.232 4.207 1.00 43.43 H new ATOM 0 HA2 GLY A 73 1.408 -0.734 3.966 1.00 43.53 H new ATOM 0 HA3 GLY A 73 2.303 -1.687 2.800 1.00 43.53 H new ATOM 116 N ALA A 74 -0.874 -1.019 2.882 1.00 30.32 N ATOM 117 CA ALA A 74 -2.057 -0.861 2.091 1.00 21.30 C ATOM 118 C ALA A 74 -2.597 0.532 2.288 1.00 62.02 C ATOM 119 O ALA A 74 -2.959 0.928 3.404 1.00 53.34 O ATOM 120 CB ALA A 74 -3.100 -1.908 2.456 1.00 41.43 C ATOM 0 H ALA A 74 -0.959 -0.660 3.833 1.00 30.32 H new ATOM 0 HA ALA A 74 -1.809 -1.005 1.039 1.00 21.30 H new ATOM 0 HB1 ALA A 74 -3.989 -1.766 1.841 1.00 41.43 H new ATOM 0 HB2 ALA A 74 -2.693 -2.904 2.281 1.00 41.43 H new ATOM 0 HB3 ALA A 74 -3.366 -1.805 3.508 1.00 41.43 H new ATOM 126 N ILE A 75 -2.595 1.284 1.237 1.00 71.24 N ATOM 127 CA ILE A 75 -3.080 2.630 1.255 1.00 25.22 C ATOM 128 C ILE A 75 -4.273 2.667 0.354 1.00 41.33 C ATOM 129 O ILE A 75 -4.318 1.936 -0.642 1.00 63.25 O ATOM 130 CB ILE A 75 -2.003 3.610 0.694 1.00 12.11 C ATOM 131 CG1 ILE A 75 -0.711 3.516 1.494 1.00 0.53 C ATOM 132 CG2 ILE A 75 -2.498 5.054 0.645 1.00 54.51 C ATOM 133 CD1 ILE A 75 -0.811 3.940 2.946 1.00 4.23 C ATOM 0 H ILE A 75 -2.252 0.979 0.326 1.00 71.24 H new ATOM 0 HA ILE A 75 -3.322 2.931 2.274 1.00 25.22 H new ATOM 0 HB ILE A 75 -1.804 3.302 -0.332 1.00 12.11 H new ATOM 0 HG12 ILE A 75 -0.356 2.486 1.458 1.00 0.53 H new ATOM 0 HG13 ILE A 75 0.044 4.131 1.005 1.00 0.53 H new ATOM 0 HG21 ILE A 75 -1.711 5.695 0.247 1.00 54.51 H new ATOM 0 HG22 ILE A 75 -3.376 5.116 0.002 1.00 54.51 H new ATOM 0 HG23 ILE A 75 -2.760 5.383 1.650 1.00 54.51 H new ATOM 0 HD11 ILE A 75 0.163 3.835 3.424 1.00 4.23 H new ATOM 0 HD12 ILE A 75 -1.131 4.981 3.000 1.00 4.23 H new ATOM 0 HD13 ILE A 75 -1.537 3.310 3.460 1.00 4.23 H new ATOM 145 N ASP A 76 -5.236 3.467 0.679 1.00 24.21 N ATOM 146 CA ASP A 76 -6.375 3.625 -0.189 1.00 42.41 C ATOM 147 C ASP A 76 -6.126 4.643 -1.256 1.00 34.54 C ATOM 148 O ASP A 76 -6.581 5.788 -1.197 1.00 4.30 O ATOM 149 CB ASP A 76 -7.710 3.788 0.518 1.00 22.24 C ATOM 150 CG ASP A 76 -8.287 2.456 0.907 1.00 43.31 C ATOM 151 OD1 ASP A 76 -8.193 2.057 2.081 1.00 23.31 O ATOM 152 OD2 ASP A 76 -8.827 1.757 0.029 1.00 11.10 O ATOM 0 H ASP A 76 -5.264 4.023 1.534 1.00 24.21 H new ATOM 0 HA ASP A 76 -6.486 2.664 -0.691 1.00 42.41 H new ATOM 0 HB2 ASP A 76 -7.580 4.404 1.408 1.00 22.24 H new ATOM 0 HB3 ASP A 76 -8.408 4.313 -0.134 1.00 22.24 H new ATOM 157 N ARG A 77 -5.287 4.201 -2.145 1.00 62.13 N ATOM 158 CA ARG A 77 -4.808 4.821 -3.346 1.00 74.01 C ATOM 159 C ARG A 77 -3.890 3.833 -3.938 1.00 74.24 C ATOM 160 O ARG A 77 -3.299 3.044 -3.200 1.00 41.02 O ATOM 161 CB ARG A 77 -4.073 6.147 -3.134 1.00 73.31 C ATOM 162 CG ARG A 77 -4.953 7.346 -3.375 1.00 12.02 C ATOM 163 CD ARG A 77 -4.211 8.658 -3.182 1.00 51.15 C ATOM 164 NE ARG A 77 -3.629 8.787 -1.839 1.00 52.23 N ATOM 165 CZ ARG A 77 -4.119 9.551 -0.856 1.00 31.32 C ATOM 166 NH1 ARG A 77 -5.304 10.159 -0.993 1.00 35.52 N ATOM 167 NH2 ARG A 77 -3.425 9.696 0.265 1.00 44.14 N ATOM 0 H ARG A 77 -4.869 3.278 -2.029 1.00 62.13 H new ATOM 0 HA ARG A 77 -5.656 5.082 -3.979 1.00 74.01 H new ATOM 0 HB2 ARG A 77 -3.686 6.184 -2.116 1.00 73.31 H new ATOM 0 HB3 ARG A 77 -3.214 6.192 -3.803 1.00 73.31 H new ATOM 0 HG2 ARG A 77 -5.351 7.303 -4.389 1.00 12.02 H new ATOM 0 HG3 ARG A 77 -5.805 7.310 -2.696 1.00 12.02 H new ATOM 0 HD2 ARG A 77 -3.418 8.735 -3.926 1.00 51.15 H new ATOM 0 HD3 ARG A 77 -4.896 9.488 -3.358 1.00 51.15 H new ATOM 0 HE ARG A 77 -2.784 8.251 -1.640 1.00 52.23 H new ATOM 0 HH11 ARG A 77 -5.841 10.042 -1.852 1.00 35.52 H new ATOM 0 HH12 ARG A 77 -5.670 10.740 -0.238 1.00 35.52 H new ATOM 0 HH21 ARG A 77 -2.526 9.227 0.372 1.00 44.14 H new ATOM 0 HH22 ARG A 77 -3.791 10.277 1.020 1.00 44.14 H new ATOM 181 N GLU A 78 -3.761 3.839 -5.213 1.00 11.33 N ATOM 182 CA GLU A 78 -2.988 2.842 -5.866 1.00 11.23 C ATOM 183 C GLU A 78 -1.489 3.075 -5.681 1.00 1.33 C ATOM 184 O GLU A 78 -0.930 4.092 -6.125 1.00 34.14 O ATOM 185 CB GLU A 78 -3.385 2.750 -7.323 1.00 33.25 C ATOM 186 CG GLU A 78 -2.752 1.569 -8.038 1.00 34.51 C ATOM 187 CD GLU A 78 -2.948 0.282 -7.256 1.00 31.12 C ATOM 188 OE1 GLU A 78 -4.019 -0.361 -7.371 1.00 31.40 O ATOM 189 OE2 GLU A 78 -2.041 -0.100 -6.496 1.00 2.15 O ATOM 0 H GLU A 78 -4.184 4.529 -5.833 1.00 11.33 H new ATOM 0 HA GLU A 78 -3.200 1.879 -5.402 1.00 11.23 H new ATOM 0 HB2 GLU A 78 -4.470 2.671 -7.394 1.00 33.25 H new ATOM 0 HB3 GLU A 78 -3.098 3.671 -7.831 1.00 33.25 H new ATOM 0 HG2 GLU A 78 -3.190 1.464 -9.031 1.00 34.51 H new ATOM 0 HG3 GLU A 78 -1.687 1.754 -8.178 1.00 34.51 H new ATOM 196 N GLN A 79 -0.857 2.144 -4.999 1.00 43.23 N ATOM 197 CA GLN A 79 0.552 2.225 -4.708 1.00 73.44 C ATOM 198 C GLN A 79 1.336 1.152 -5.443 1.00 33.34 C ATOM 199 O GLN A 79 2.526 1.304 -5.642 1.00 34.03 O ATOM 200 CB GLN A 79 0.805 2.076 -3.199 1.00 70.42 C ATOM 201 CG GLN A 79 0.120 3.122 -2.334 1.00 24.34 C ATOM 202 CD GLN A 79 0.549 4.537 -2.660 1.00 71.23 C ATOM 203 OE1 GLN A 79 1.678 4.788 -3.087 1.00 70.32 O ATOM 204 NE2 GLN A 79 -0.340 5.464 -2.482 1.00 0.43 N ATOM 0 H GLN A 79 -1.311 1.308 -4.631 1.00 43.23 H new ATOM 0 HA GLN A 79 0.890 3.205 -5.045 1.00 73.44 H new ATOM 0 HB2 GLN A 79 0.470 1.088 -2.884 1.00 70.42 H new ATOM 0 HB3 GLN A 79 1.879 2.121 -3.018 1.00 70.42 H new ATOM 0 HG2 GLN A 79 -0.959 3.038 -2.460 1.00 24.34 H new ATOM 0 HG3 GLN A 79 0.336 2.916 -1.286 1.00 24.34 H new ATOM 0 HE21 GLN A 79 -1.265 5.222 -2.127 1.00 0.43 H new ATOM 0 HE22 GLN A 79 -0.114 6.435 -2.697 1.00 0.43 H new ATOM 213 N SER A 80 0.654 0.106 -5.902 1.00 71.45 N ATOM 214 CA SER A 80 1.316 -1.088 -6.459 1.00 3.13 C ATOM 215 C SER A 80 2.252 -0.751 -7.635 1.00 35.15 C ATOM 216 O SER A 80 3.398 -1.227 -7.691 1.00 4.43 O ATOM 217 CB SER A 80 0.263 -2.109 -6.878 1.00 2.53 C ATOM 218 OG SER A 80 -0.715 -2.258 -5.845 1.00 62.12 O ATOM 0 H SER A 80 -0.365 0.054 -5.902 1.00 71.45 H new ATOM 0 HA SER A 80 1.945 -1.513 -5.677 1.00 3.13 H new ATOM 0 HB2 SER A 80 -0.218 -1.788 -7.802 1.00 2.53 H new ATOM 0 HB3 SER A 80 0.737 -3.069 -7.082 1.00 2.53 H new ATOM 0 HG SER A 80 -1.506 -1.722 -6.063 1.00 62.12 H new ATOM 224 N ALA A 81 1.781 0.098 -8.540 1.00 64.25 N ATOM 225 CA ALA A 81 2.580 0.518 -9.689 1.00 74.32 C ATOM 226 C ALA A 81 3.820 1.276 -9.224 1.00 64.00 C ATOM 227 O ALA A 81 4.940 1.046 -9.723 1.00 25.01 O ATOM 228 CB ALA A 81 1.754 1.391 -10.622 1.00 73.40 C ATOM 0 H ALA A 81 0.849 0.511 -8.502 1.00 64.25 H new ATOM 0 HA ALA A 81 2.895 -0.373 -10.233 1.00 74.32 H new ATOM 0 HB1 ALA A 81 2.365 1.695 -11.472 1.00 73.40 H new ATOM 0 HB2 ALA A 81 0.891 0.828 -10.978 1.00 73.40 H new ATOM 0 HB3 ALA A 81 1.413 2.276 -10.085 1.00 73.40 H new ATOM 234 N ALA A 82 3.621 2.119 -8.229 1.00 73.35 N ATOM 235 CA ALA A 82 4.670 2.944 -7.682 1.00 50.44 C ATOM 236 C ALA A 82 5.686 2.104 -6.940 1.00 75.54 C ATOM 237 O ALA A 82 6.865 2.382 -7.008 1.00 45.44 O ATOM 238 CB ALA A 82 4.093 4.026 -6.785 1.00 1.21 C ATOM 0 H ALA A 82 2.716 2.248 -7.776 1.00 73.35 H new ATOM 0 HA ALA A 82 5.184 3.434 -8.509 1.00 50.44 H new ATOM 0 HB1 ALA A 82 4.902 4.636 -6.384 1.00 1.21 H new ATOM 0 HB2 ALA A 82 3.417 4.656 -7.363 1.00 1.21 H new ATOM 0 HB3 ALA A 82 3.545 3.564 -5.964 1.00 1.21 H new ATOM 244 N ILE A 83 5.221 1.059 -6.255 1.00 40.11 N ATOM 245 CA ILE A 83 6.111 0.137 -5.553 1.00 1.14 C ATOM 246 C ILE A 83 7.058 -0.515 -6.554 1.00 22.11 C ATOM 247 O ILE A 83 8.257 -0.592 -6.325 1.00 3.14 O ATOM 248 CB ILE A 83 5.325 -0.970 -4.779 1.00 32.34 C ATOM 249 CG1 ILE A 83 4.357 -0.331 -3.776 1.00 62.14 C ATOM 250 CG2 ILE A 83 6.296 -1.907 -4.051 1.00 31.54 C ATOM 251 CD1 ILE A 83 3.491 -1.313 -3.014 1.00 2.42 C ATOM 0 H ILE A 83 4.230 0.830 -6.172 1.00 40.11 H new ATOM 0 HA ILE A 83 6.672 0.715 -4.819 1.00 1.14 H new ATOM 0 HB ILE A 83 4.751 -1.554 -5.499 1.00 32.34 H new ATOM 0 HG12 ILE A 83 4.933 0.255 -3.060 1.00 62.14 H new ATOM 0 HG13 ILE A 83 3.709 0.364 -4.310 1.00 62.14 H new ATOM 0 HG21 ILE A 83 5.732 -2.672 -3.517 1.00 31.54 H new ATOM 0 HG22 ILE A 83 6.956 -2.383 -4.777 1.00 31.54 H new ATOM 0 HG23 ILE A 83 6.892 -1.333 -3.341 1.00 31.54 H new ATOM 0 HD11 ILE A 83 2.840 -0.769 -2.330 1.00 2.42 H new ATOM 0 HD12 ILE A 83 2.883 -1.883 -3.716 1.00 2.42 H new ATOM 0 HD13 ILE A 83 4.126 -1.994 -2.447 1.00 2.42 H new ATOM 263 N ARG A 84 6.506 -0.935 -7.690 1.00 74.30 N ATOM 264 CA ARG A 84 7.303 -1.563 -8.737 1.00 70.40 C ATOM 265 C ARG A 84 8.315 -0.580 -9.321 1.00 41.22 C ATOM 266 O ARG A 84 9.475 -0.923 -9.509 1.00 21.15 O ATOM 267 CB ARG A 84 6.425 -2.142 -9.848 1.00 2.53 C ATOM 268 CG ARG A 84 5.462 -3.211 -9.372 1.00 45.32 C ATOM 269 CD ARG A 84 4.671 -3.821 -10.520 1.00 2.31 C ATOM 270 NE ARG A 84 3.900 -2.824 -11.279 1.00 25.35 N ATOM 271 CZ ARG A 84 2.652 -3.009 -11.730 1.00 41.44 C ATOM 272 NH1 ARG A 84 1.980 -4.122 -11.437 1.00 1.42 N ATOM 273 NH2 ARG A 84 2.084 -2.078 -12.479 1.00 14.22 N ATOM 0 H ARG A 84 5.513 -0.852 -7.907 1.00 74.30 H new ATOM 0 HA ARG A 84 7.845 -2.388 -8.274 1.00 70.40 H new ATOM 0 HB2 ARG A 84 5.857 -1.333 -10.308 1.00 2.53 H new ATOM 0 HB3 ARG A 84 7.066 -2.562 -10.623 1.00 2.53 H new ATOM 0 HG2 ARG A 84 6.017 -3.995 -8.858 1.00 45.32 H new ATOM 0 HG3 ARG A 84 4.773 -2.780 -8.646 1.00 45.32 H new ATOM 0 HD2 ARG A 84 5.357 -4.333 -11.195 1.00 2.31 H new ATOM 0 HD3 ARG A 84 3.990 -4.575 -10.125 1.00 2.31 H new ATOM 0 HE ARG A 84 4.347 -1.929 -11.476 1.00 25.35 H new ATOM 0 HH11 ARG A 84 2.415 -4.845 -10.864 1.00 1.42 H new ATOM 0 HH12 ARG A 84 1.030 -4.251 -11.786 1.00 1.42 H new ATOM 0 HH21 ARG A 84 2.596 -1.226 -12.710 1.00 14.22 H new ATOM 0 HH22 ARG A 84 1.134 -2.212 -12.826 1.00 14.22 H new ATOM 287 N GLU A 85 7.878 0.642 -9.571 1.00 45.33 N ATOM 288 CA GLU A 85 8.752 1.669 -10.132 1.00 22.03 C ATOM 289 C GLU A 85 9.816 2.103 -9.139 1.00 22.15 C ATOM 290 O GLU A 85 10.958 2.295 -9.508 1.00 75.32 O ATOM 291 CB GLU A 85 7.957 2.855 -10.647 1.00 61.12 C ATOM 292 CG GLU A 85 7.072 2.494 -11.817 1.00 72.43 C ATOM 293 CD GLU A 85 6.280 3.650 -12.330 1.00 2.12 C ATOM 294 OE1 GLU A 85 5.095 3.779 -11.957 1.00 32.30 O ATOM 295 OE2 GLU A 85 6.808 4.437 -13.130 1.00 21.14 O ATOM 0 H GLU A 85 6.922 0.952 -9.396 1.00 45.33 H new ATOM 0 HA GLU A 85 9.266 1.225 -10.984 1.00 22.03 H new ATOM 0 HB2 GLU A 85 7.342 3.254 -9.840 1.00 61.12 H new ATOM 0 HB3 GLU A 85 8.644 3.647 -10.946 1.00 61.12 H new ATOM 0 HG2 GLU A 85 7.689 2.098 -12.623 1.00 72.43 H new ATOM 0 HG3 GLU A 85 6.390 1.698 -11.517 1.00 72.43 H new ATOM 302 N TRP A 86 9.440 2.224 -7.884 1.00 44.24 N ATOM 303 CA TRP A 86 10.371 2.547 -6.809 1.00 33.11 C ATOM 304 C TRP A 86 11.403 1.423 -6.665 1.00 54.05 C ATOM 305 O TRP A 86 12.604 1.672 -6.447 1.00 74.40 O ATOM 306 CB TRP A 86 9.586 2.759 -5.500 1.00 51.43 C ATOM 307 CG TRP A 86 10.418 2.913 -4.262 1.00 12.22 C ATOM 308 CD1 TRP A 86 10.908 4.066 -3.723 1.00 33.41 C ATOM 309 CD2 TRP A 86 10.835 1.856 -3.399 1.00 14.25 C ATOM 310 NE1 TRP A 86 11.615 3.781 -2.579 1.00 40.32 N ATOM 311 CE2 TRP A 86 11.582 2.425 -2.363 1.00 62.50 C ATOM 312 CE3 TRP A 86 10.644 0.478 -3.418 1.00 22.23 C ATOM 313 CZ2 TRP A 86 12.141 1.656 -1.350 1.00 11.12 C ATOM 314 CZ3 TRP A 86 11.196 -0.280 -2.422 1.00 73.22 C ATOM 315 CH2 TRP A 86 11.938 0.309 -1.399 1.00 51.03 C ATOM 0 H TRP A 86 8.476 2.102 -7.573 1.00 44.24 H new ATOM 0 HA TRP A 86 10.906 3.468 -7.041 1.00 33.11 H new ATOM 0 HB2 TRP A 86 8.964 3.647 -5.611 1.00 51.43 H new ATOM 0 HB3 TRP A 86 8.913 1.913 -5.360 1.00 51.43 H new ATOM 0 HD1 TRP A 86 10.762 5.054 -4.133 1.00 33.41 H new ATOM 0 HE1 TRP A 86 12.087 4.465 -1.987 1.00 40.32 H new ATOM 0 HE3 TRP A 86 10.069 0.014 -4.206 1.00 22.23 H new ATOM 0 HZ2 TRP A 86 12.714 2.108 -0.554 1.00 11.12 H new ATOM 0 HZ3 TRP A 86 11.055 -1.351 -2.428 1.00 73.22 H new ATOM 0 HH2 TRP A 86 12.362 -0.317 -0.627 1.00 51.03 H new ATOM 326 N ALA A 87 10.933 0.199 -6.797 1.00 73.35 N ATOM 327 CA ALA A 87 11.779 -0.971 -6.759 1.00 52.31 C ATOM 328 C ALA A 87 12.770 -0.928 -7.916 1.00 21.45 C ATOM 329 O ALA A 87 13.967 -1.087 -7.713 1.00 70.40 O ATOM 330 CB ALA A 87 10.933 -2.226 -6.826 1.00 71.44 C ATOM 0 H ALA A 87 9.944 -0.011 -6.935 1.00 73.35 H new ATOM 0 HA ALA A 87 12.337 -0.982 -5.822 1.00 52.31 H new ATOM 0 HB1 ALA A 87 11.580 -3.103 -6.797 1.00 71.44 H new ATOM 0 HB2 ALA A 87 10.250 -2.250 -5.977 1.00 71.44 H new ATOM 0 HB3 ALA A 87 10.359 -2.229 -7.753 1.00 71.44 H new ATOM 336 N ARG A 88 12.262 -0.673 -9.117 1.00 55.04 N ATOM 337 CA ARG A 88 13.096 -0.546 -10.322 1.00 25.20 C ATOM 338 C ARG A 88 14.092 0.604 -10.166 1.00 24.25 C ATOM 339 O ARG A 88 15.253 0.479 -10.516 1.00 71.13 O ATOM 340 CB ARG A 88 12.223 -0.323 -11.561 1.00 4.14 C ATOM 341 CG ARG A 88 11.359 -1.519 -11.950 1.00 44.31 C ATOM 342 CD ARG A 88 10.396 -1.157 -13.069 1.00 2.04 C ATOM 343 NE ARG A 88 11.095 -0.651 -14.257 1.00 25.25 N ATOM 344 CZ ARG A 88 10.723 0.426 -14.964 1.00 23.44 C ATOM 345 NH1 ARG A 88 9.552 1.027 -14.717 1.00 13.10 N ATOM 346 NH2 ARG A 88 11.495 0.871 -15.948 1.00 73.11 N ATOM 0 H ARG A 88 11.265 -0.548 -9.290 1.00 55.04 H new ATOM 0 HA ARG A 88 13.652 -1.475 -10.451 1.00 25.20 H new ATOM 0 HB2 ARG A 88 11.575 0.535 -11.383 1.00 4.14 H new ATOM 0 HB3 ARG A 88 12.867 -0.067 -12.402 1.00 4.14 H new ATOM 0 HG2 ARG A 88 11.996 -2.344 -12.267 1.00 44.31 H new ATOM 0 HG3 ARG A 88 10.799 -1.865 -11.081 1.00 44.31 H new ATOM 0 HD2 ARG A 88 9.810 -2.035 -13.340 1.00 2.04 H new ATOM 0 HD3 ARG A 88 9.694 -0.403 -12.713 1.00 2.04 H new ATOM 0 HE ARG A 88 11.925 -1.156 -14.567 1.00 25.25 H new ATOM 0 HH11 ARG A 88 8.937 0.666 -13.988 1.00 13.10 H new ATOM 0 HH12 ARG A 88 9.275 1.846 -15.258 1.00 13.10 H new ATOM 0 HH21 ARG A 88 12.370 0.394 -16.165 1.00 73.11 H new ATOM 0 HH22 ARG A 88 11.213 1.690 -16.487 1.00 73.11 H new ATOM 360 N ARG A 89 13.615 1.702 -9.605 1.00 40.43 N ATOM 361 CA ARG A 89 14.412 2.899 -9.312 1.00 74.12 C ATOM 362 C ARG A 89 15.579 2.568 -8.371 1.00 72.43 C ATOM 363 O ARG A 89 16.683 3.094 -8.517 1.00 10.33 O ATOM 364 CB ARG A 89 13.497 3.953 -8.672 1.00 62.34 C ATOM 365 CG ARG A 89 14.170 5.233 -8.224 1.00 25.24 C ATOM 366 CD ARG A 89 13.158 6.163 -7.584 1.00 31.12 C ATOM 367 NE ARG A 89 13.765 7.398 -7.091 1.00 40.12 N ATOM 368 CZ ARG A 89 13.085 8.508 -6.756 1.00 2.25 C ATOM 369 NH1 ARG A 89 11.755 8.540 -6.850 1.00 63.04 N ATOM 370 NH2 ARG A 89 13.744 9.585 -6.346 1.00 24.41 N ATOM 0 H ARG A 89 12.637 1.796 -9.330 1.00 40.43 H new ATOM 0 HA ARG A 89 14.835 3.284 -10.240 1.00 74.12 H new ATOM 0 HB2 ARG A 89 12.715 4.208 -9.387 1.00 62.34 H new ATOM 0 HB3 ARG A 89 13.006 3.503 -7.809 1.00 62.34 H new ATOM 0 HG2 ARG A 89 14.965 5.005 -7.514 1.00 25.24 H new ATOM 0 HG3 ARG A 89 14.637 5.724 -9.078 1.00 25.24 H new ATOM 0 HD2 ARG A 89 12.384 6.408 -8.311 1.00 31.12 H new ATOM 0 HD3 ARG A 89 12.668 5.648 -6.758 1.00 31.12 H new ATOM 0 HE ARG A 89 14.780 7.419 -6.994 1.00 40.12 H new ATOM 0 HH11 ARG A 89 11.247 7.719 -7.178 1.00 63.04 H new ATOM 0 HH12 ARG A 89 11.246 9.386 -6.594 1.00 63.04 H new ATOM 0 HH21 ARG A 89 14.762 9.568 -6.286 1.00 24.41 H new ATOM 0 HH22 ARG A 89 13.232 10.430 -6.091 1.00 24.41 H new ATOM 384 N ASN A 90 15.322 1.711 -7.406 1.00 63.10 N ATOM 385 CA ASN A 90 16.357 1.290 -6.466 1.00 11.10 C ATOM 386 C ASN A 90 17.173 0.133 -6.993 1.00 51.04 C ATOM 387 O ASN A 90 18.260 -0.149 -6.491 1.00 33.44 O ATOM 388 CB ASN A 90 15.788 0.952 -5.092 1.00 62.23 C ATOM 389 CG ASN A 90 15.457 2.171 -4.264 1.00 32.33 C ATOM 390 OD1 ASN A 90 16.312 2.701 -3.552 1.00 13.05 O ATOM 391 ND2 ASN A 90 14.236 2.615 -4.325 1.00 11.43 N ATOM 0 H ASN A 90 14.408 1.288 -7.246 1.00 63.10 H new ATOM 0 HA ASN A 90 17.021 2.147 -6.354 1.00 11.10 H new ATOM 0 HB2 ASN A 90 14.887 0.352 -5.218 1.00 62.23 H new ATOM 0 HB3 ASN A 90 16.507 0.338 -4.550 1.00 62.23 H new ATOM 0 HD21 ASN A 90 13.960 3.427 -3.772 1.00 11.43 H new ATOM 0 HD22 ASN A 90 13.554 2.151 -4.925 1.00 11.43 H new ATOM 398 N GLY A 91 16.649 -0.542 -7.982 1.00 64.42 N ATOM 399 CA GLY A 91 17.354 -1.645 -8.581 1.00 21.41 C ATOM 400 C GLY A 91 17.076 -2.937 -7.859 1.00 54.22 C ATOM 401 O GLY A 91 17.932 -3.809 -7.783 1.00 33.41 O ATOM 0 H GLY A 91 15.735 -0.347 -8.391 1.00 64.42 H new ATOM 0 HA2 GLY A 91 17.060 -1.741 -9.626 1.00 21.41 H new ATOM 0 HA3 GLY A 91 18.425 -1.443 -8.568 1.00 21.41 H new ATOM 405 N HIS A 92 15.877 -3.061 -7.331 1.00 20.52 N ATOM 406 CA HIS A 92 15.485 -4.257 -6.608 1.00 53.13 C ATOM 407 C HIS A 92 15.077 -5.341 -7.579 1.00 52.01 C ATOM 408 O HIS A 92 14.818 -5.072 -8.778 1.00 51.32 O ATOM 409 CB HIS A 92 14.335 -3.988 -5.621 1.00 54.22 C ATOM 410 CG HIS A 92 14.639 -2.998 -4.530 1.00 21.13 C ATOM 411 ND1 HIS A 92 15.888 -2.794 -3.987 1.00 12.54 N ATOM 412 CD2 HIS A 92 13.817 -2.140 -3.890 1.00 23.54 C ATOM 413 CE1 HIS A 92 15.784 -1.843 -3.058 1.00 20.53 C ATOM 414 NE2 HIS A 92 14.546 -1.412 -2.960 1.00 25.05 N ATOM 0 H HIS A 92 15.152 -2.346 -7.388 1.00 20.52 H new ATOM 0 HA HIS A 92 16.350 -4.583 -6.030 1.00 53.13 H new ATOM 0 HB2 HIS A 92 13.473 -3.630 -6.183 1.00 54.22 H new ATOM 0 HB3 HIS A 92 14.045 -4.933 -5.161 1.00 54.22 H new ATOM 0 HD2 HIS A 92 12.758 -2.036 -4.073 1.00 23.54 H new ATOM 0 HE1 HIS A 92 16.608 -1.475 -2.465 1.00 20.53 H new ATOM 0 HE2 HIS A 92 14.194 -0.691 -2.330 1.00 25.05 H new ATOM 422 N ASN A 93 14.997 -6.546 -7.095 1.00 22.41 N ATOM 423 CA ASN A 93 14.643 -7.659 -7.926 1.00 61.54 C ATOM 424 C ASN A 93 13.142 -7.843 -7.950 1.00 50.24 C ATOM 425 O ASN A 93 12.569 -8.640 -7.204 1.00 14.14 O ATOM 426 CB ASN A 93 15.394 -8.942 -7.520 1.00 73.04 C ATOM 427 CG ASN A 93 16.904 -8.829 -7.740 1.00 13.20 C ATOM 428 OD1 ASN A 93 17.370 -8.153 -8.668 1.00 42.53 O ATOM 429 ND2 ASN A 93 17.678 -9.460 -6.897 1.00 61.31 N ATOM 0 H ASN A 93 15.174 -6.784 -6.119 1.00 22.41 H new ATOM 0 HA ASN A 93 14.961 -7.440 -8.945 1.00 61.54 H new ATOM 0 HB2 ASN A 93 15.198 -9.157 -6.470 1.00 73.04 H new ATOM 0 HB3 ASN A 93 15.008 -9.783 -8.096 1.00 73.04 H new ATOM 0 HD21 ASN A 93 18.692 -9.403 -6.994 1.00 61.31 H new ATOM 0 HD22 ASN A 93 17.268 -10.010 -6.142 1.00 61.31 H new ATOM 436 N VAL A 94 12.520 -6.999 -8.739 1.00 22.21 N ATOM 437 CA VAL A 94 11.096 -6.974 -8.990 1.00 42.32 C ATOM 438 C VAL A 94 10.979 -6.766 -10.491 1.00 51.11 C ATOM 439 O VAL A 94 11.926 -6.220 -11.086 1.00 52.00 O ATOM 440 CB VAL A 94 10.387 -5.793 -8.228 1.00 71.30 C ATOM 441 CG1 VAL A 94 8.876 -5.794 -8.459 1.00 51.54 C ATOM 442 CG2 VAL A 94 10.681 -5.845 -6.734 1.00 64.51 C ATOM 0 H VAL A 94 13.020 -6.272 -9.251 1.00 22.21 H new ATOM 0 HA VAL A 94 10.615 -7.889 -8.643 1.00 42.32 H new ATOM 0 HB VAL A 94 10.794 -4.867 -8.635 1.00 71.30 H new ATOM 0 HG11 VAL A 94 8.424 -4.964 -7.916 1.00 51.54 H new ATOM 0 HG12 VAL A 94 8.671 -5.686 -9.524 1.00 51.54 H new ATOM 0 HG13 VAL A 94 8.454 -6.733 -8.102 1.00 51.54 H new ATOM 0 HG21 VAL A 94 10.178 -5.017 -6.235 1.00 64.51 H new ATOM 0 HG22 VAL A 94 10.320 -6.789 -6.325 1.00 64.51 H new ATOM 0 HG23 VAL A 94 11.756 -5.767 -6.572 1.00 64.51 H new ATOM 452 N SER A 95 9.892 -7.259 -11.107 1.00 35.00 N ATOM 453 CA SER A 95 9.661 -7.218 -12.575 1.00 53.52 C ATOM 454 C SER A 95 10.446 -8.330 -13.262 1.00 11.22 C ATOM 455 O SER A 95 9.962 -8.986 -14.185 1.00 64.32 O ATOM 456 CB SER A 95 9.964 -5.835 -13.198 1.00 33.30 C ATOM 457 OG SER A 95 9.166 -4.808 -12.609 1.00 51.10 O ATOM 0 H SER A 95 9.131 -7.707 -10.597 1.00 35.00 H new ATOM 0 HA SER A 95 8.597 -7.387 -12.740 1.00 53.52 H new ATOM 0 HB2 SER A 95 11.020 -5.598 -13.064 1.00 33.30 H new ATOM 0 HB3 SER A 95 9.779 -5.870 -14.272 1.00 33.30 H new ATOM 0 HG SER A 95 9.003 -4.102 -13.269 1.00 51.10 H new ATOM 463 N THR A 96 11.638 -8.548 -12.782 1.00 12.14 N ATOM 464 CA THR A 96 12.474 -9.621 -13.204 1.00 10.31 C ATOM 465 C THR A 96 12.126 -10.851 -12.362 1.00 21.25 C ATOM 466 O THR A 96 12.499 -11.979 -12.661 1.00 10.44 O ATOM 467 CB THR A 96 13.922 -9.193 -12.985 1.00 40.34 C ATOM 468 OG1 THR A 96 14.057 -8.703 -11.630 1.00 0.44 O ATOM 469 CG2 THR A 96 14.266 -8.070 -13.946 1.00 15.24 C ATOM 0 H THR A 96 12.062 -7.961 -12.063 1.00 12.14 H new ATOM 0 HA THR A 96 12.331 -9.866 -14.256 1.00 10.31 H new ATOM 0 HB THR A 96 14.589 -10.039 -13.154 1.00 40.34 H new ATOM 0 HG1 THR A 96 14.984 -8.425 -11.473 1.00 0.44 H new ATOM 0 HG21 THR A 96 15.300 -7.763 -13.791 1.00 15.24 H new ATOM 0 HG22 THR A 96 14.140 -8.417 -14.971 1.00 15.24 H new ATOM 0 HG23 THR A 96 13.605 -7.222 -13.767 1.00 15.24 H new ATOM 477 N ARG A 97 11.372 -10.592 -11.319 1.00 10.01 N ATOM 478 CA ARG A 97 10.875 -11.581 -10.410 1.00 34.33 C ATOM 479 C ARG A 97 9.373 -11.434 -10.393 1.00 31.24 C ATOM 480 O ARG A 97 8.866 -10.312 -10.575 1.00 23.24 O ATOM 481 CB ARG A 97 11.428 -11.335 -9.001 1.00 62.02 C ATOM 482 CG ARG A 97 12.947 -11.411 -8.887 1.00 21.24 C ATOM 483 CD ARG A 97 13.480 -12.814 -9.116 1.00 11.24 C ATOM 484 NE ARG A 97 12.964 -13.763 -8.125 1.00 32.12 N ATOM 485 CZ ARG A 97 13.706 -14.589 -7.376 1.00 71.41 C ATOM 486 NH1 ARG A 97 15.035 -14.619 -7.514 1.00 22.04 N ATOM 487 NH2 ARG A 97 13.109 -15.397 -6.502 1.00 35.31 N ATOM 0 H ARG A 97 11.080 -9.645 -11.077 1.00 10.01 H new ATOM 0 HA ARG A 97 11.178 -12.581 -10.721 1.00 34.33 H new ATOM 0 HB2 ARG A 97 11.101 -10.351 -8.665 1.00 62.02 H new ATOM 0 HB3 ARG A 97 10.990 -12.066 -8.321 1.00 62.02 H new ATOM 0 HG2 ARG A 97 13.396 -10.733 -9.612 1.00 21.24 H new ATOM 0 HG3 ARG A 97 13.251 -11.068 -7.898 1.00 21.24 H new ATOM 0 HD2 ARG A 97 13.205 -13.148 -10.116 1.00 11.24 H new ATOM 0 HD3 ARG A 97 14.569 -12.800 -9.073 1.00 11.24 H new ATOM 0 HE ARG A 97 11.953 -13.797 -7.995 1.00 32.12 H new ATOM 0 HH11 ARG A 97 15.491 -14.010 -8.193 1.00 22.04 H new ATOM 0 HH12 ARG A 97 15.593 -15.251 -6.940 1.00 22.04 H new ATOM 0 HH21 ARG A 97 12.094 -15.384 -6.407 1.00 35.31 H new ATOM 0 HH22 ARG A 97 13.667 -16.029 -5.928 1.00 35.31 H new ATOM 501 N GLY A 98 8.678 -12.526 -10.205 1.00 4.20 N ATOM 502 CA GLY A 98 7.239 -12.504 -10.193 1.00 14.41 C ATOM 503 C GLY A 98 6.697 -11.957 -8.896 1.00 61.20 C ATOM 504 O GLY A 98 7.367 -12.071 -7.842 1.00 12.11 O ATOM 0 H GLY A 98 9.089 -13.448 -10.057 1.00 4.20 H new ATOM 0 HA2 GLY A 98 6.878 -11.896 -11.023 1.00 14.41 H new ATOM 0 HA3 GLY A 98 6.859 -13.514 -10.349 1.00 14.41 H new ATOM 508 N ARG A 99 5.487 -11.401 -8.957 1.00 1.52 N ATOM 509 CA ARG A 99 4.820 -10.759 -7.817 1.00 75.34 C ATOM 510 C ARG A 99 5.591 -9.540 -7.327 1.00 70.22 C ATOM 511 O ARG A 99 6.547 -9.076 -7.958 1.00 52.43 O ATOM 512 CB ARG A 99 4.607 -11.726 -6.631 1.00 43.55 C ATOM 513 CG ARG A 99 3.601 -12.827 -6.854 1.00 12.40 C ATOM 514 CD ARG A 99 3.368 -13.600 -5.564 1.00 12.04 C ATOM 515 NE ARG A 99 2.882 -12.727 -4.474 1.00 23.13 N ATOM 516 CZ ARG A 99 3.092 -12.928 -3.157 1.00 3.04 C ATOM 517 NH1 ARG A 99 3.833 -13.953 -2.735 1.00 30.31 N ATOM 518 NH2 ARG A 99 2.575 -12.088 -2.266 1.00 53.41 N ATOM 0 H ARG A 99 4.931 -11.382 -9.812 1.00 1.52 H new ATOM 0 HA ARG A 99 3.844 -10.447 -8.189 1.00 75.34 H new ATOM 0 HB2 ARG A 99 5.566 -12.181 -6.381 1.00 43.55 H new ATOM 0 HB3 ARG A 99 4.294 -11.144 -5.764 1.00 43.55 H new ATOM 0 HG2 ARG A 99 2.661 -12.403 -7.207 1.00 12.40 H new ATOM 0 HG3 ARG A 99 3.958 -13.503 -7.631 1.00 12.40 H new ATOM 0 HD2 ARG A 99 2.643 -14.394 -5.743 1.00 12.04 H new ATOM 0 HD3 ARG A 99 4.297 -14.080 -5.257 1.00 12.04 H new ATOM 0 HE ARG A 99 2.342 -11.903 -4.741 1.00 23.13 H new ATOM 0 HH11 ARG A 99 4.248 -14.595 -3.411 1.00 30.31 H new ATOM 0 HH12 ARG A 99 3.985 -14.095 -1.737 1.00 30.31 H new ATOM 0 HH21 ARG A 99 2.020 -11.292 -2.578 1.00 53.41 H new ATOM 0 HH22 ARG A 99 2.734 -12.240 -1.270 1.00 53.41 H new ATOM 532 N ILE A 100 5.134 -9.001 -6.240 1.00 21.43 N ATOM 533 CA ILE A 100 5.816 -7.951 -5.559 1.00 4.25 C ATOM 534 C ILE A 100 6.149 -8.488 -4.179 1.00 14.31 C ATOM 535 O ILE A 100 5.243 -8.924 -3.464 1.00 64.30 O ATOM 536 CB ILE A 100 4.939 -6.680 -5.394 1.00 62.24 C ATOM 537 CG1 ILE A 100 4.456 -6.150 -6.755 1.00 63.00 C ATOM 538 CG2 ILE A 100 5.733 -5.606 -4.656 1.00 45.41 C ATOM 539 CD1 ILE A 100 3.524 -4.949 -6.655 1.00 64.22 C ATOM 0 H ILE A 100 4.261 -9.285 -5.795 1.00 21.43 H new ATOM 0 HA ILE A 100 6.696 -7.660 -6.133 1.00 4.25 H new ATOM 0 HB ILE A 100 4.055 -6.943 -4.813 1.00 62.24 H new ATOM 0 HG12 ILE A 100 5.323 -5.875 -7.355 1.00 63.00 H new ATOM 0 HG13 ILE A 100 3.943 -6.952 -7.285 1.00 63.00 H new ATOM 0 HG21 ILE A 100 5.118 -4.714 -4.540 1.00 45.41 H new ATOM 0 HG22 ILE A 100 6.022 -5.978 -3.673 1.00 45.41 H new ATOM 0 HG23 ILE A 100 6.628 -5.358 -5.227 1.00 45.41 H new ATOM 0 HD11 ILE A 100 3.227 -4.634 -7.656 1.00 64.22 H new ATOM 0 HD12 ILE A 100 2.637 -5.223 -6.083 1.00 64.22 H new ATOM 0 HD13 ILE A 100 4.039 -4.129 -6.155 1.00 64.22 H new ATOM 551 N PRO A 101 7.430 -8.549 -3.812 1.00 20.21 N ATOM 552 CA PRO A 101 7.835 -8.993 -2.479 1.00 71.30 C ATOM 553 C PRO A 101 7.223 -8.121 -1.397 1.00 31.33 C ATOM 554 O PRO A 101 7.318 -6.886 -1.450 1.00 23.10 O ATOM 555 CB PRO A 101 9.359 -8.850 -2.494 1.00 20.23 C ATOM 556 CG PRO A 101 9.725 -8.858 -3.936 1.00 70.22 C ATOM 557 CD PRO A 101 8.585 -8.210 -4.654 1.00 51.22 C ATOM 0 HA PRO A 101 7.505 -10.009 -2.261 1.00 71.30 H new ATOM 0 HB2 PRO A 101 9.675 -7.926 -2.010 1.00 20.23 H new ATOM 0 HB3 PRO A 101 9.839 -9.670 -1.959 1.00 20.23 H new ATOM 0 HG2 PRO A 101 10.654 -8.313 -4.106 1.00 70.22 H new ATOM 0 HG3 PRO A 101 9.883 -9.876 -4.293 1.00 70.22 H new ATOM 0 HD2 PRO A 101 8.721 -7.132 -4.738 1.00 51.22 H new ATOM 0 HD3 PRO A 101 8.474 -8.597 -5.667 1.00 51.22 H new ATOM 565 N ALA A 102 6.584 -8.759 -0.434 1.00 51.11 N ATOM 566 CA ALA A 102 5.958 -8.076 0.688 1.00 45.45 C ATOM 567 C ALA A 102 6.994 -7.288 1.460 1.00 30.24 C ATOM 568 O ALA A 102 6.718 -6.201 1.963 1.00 63.41 O ATOM 569 CB ALA A 102 5.254 -9.070 1.597 1.00 64.31 C ATOM 0 H ALA A 102 6.483 -9.774 -0.406 1.00 51.11 H new ATOM 0 HA ALA A 102 5.210 -7.384 0.301 1.00 45.45 H new ATOM 0 HB1 ALA A 102 4.793 -8.538 2.429 1.00 64.31 H new ATOM 0 HB2 ALA A 102 4.485 -9.598 1.033 1.00 64.31 H new ATOM 0 HB3 ALA A 102 5.979 -9.788 1.982 1.00 64.31 H new ATOM 575 N ASP A 103 8.206 -7.821 1.499 1.00 14.53 N ATOM 576 CA ASP A 103 9.329 -7.159 2.144 1.00 13.15 C ATOM 577 C ASP A 103 9.701 -5.895 1.379 1.00 63.04 C ATOM 578 O ASP A 103 10.122 -4.900 1.970 1.00 24.54 O ATOM 579 CB ASP A 103 10.532 -8.089 2.237 1.00 34.32 C ATOM 580 CG ASP A 103 11.734 -7.422 2.869 1.00 52.23 C ATOM 581 OD1 ASP A 103 12.698 -7.106 2.150 1.00 40.22 O ATOM 582 OD2 ASP A 103 11.721 -7.156 4.103 1.00 61.25 O ATOM 0 H ASP A 103 8.438 -8.724 1.085 1.00 14.53 H new ATOM 0 HA ASP A 103 9.029 -6.889 3.157 1.00 13.15 H new ATOM 0 HB2 ASP A 103 10.262 -8.970 2.819 1.00 34.32 H new ATOM 0 HB3 ASP A 103 10.797 -8.436 1.238 1.00 34.32 H new ATOM 587 N VAL A 104 9.505 -5.929 0.067 1.00 15.13 N ATOM 588 CA VAL A 104 9.749 -4.764 -0.785 1.00 54.31 C ATOM 589 C VAL A 104 8.661 -3.714 -0.569 1.00 3.30 C ATOM 590 O VAL A 104 8.946 -2.528 -0.503 1.00 73.04 O ATOM 591 CB VAL A 104 9.877 -5.158 -2.293 1.00 22.44 C ATOM 592 CG1 VAL A 104 9.655 -3.961 -3.216 1.00 24.13 C ATOM 593 CG2 VAL A 104 11.256 -5.744 -2.554 1.00 21.01 C ATOM 0 H VAL A 104 9.176 -6.753 -0.436 1.00 15.13 H new ATOM 0 HA VAL A 104 10.707 -4.331 -0.496 1.00 54.31 H new ATOM 0 HB VAL A 104 9.105 -5.897 -2.507 1.00 22.44 H new ATOM 0 HG11 VAL A 104 9.753 -4.279 -4.254 1.00 24.13 H new ATOM 0 HG12 VAL A 104 8.656 -3.556 -3.053 1.00 24.13 H new ATOM 0 HG13 VAL A 104 10.397 -3.193 -3.000 1.00 24.13 H new ATOM 0 HG21 VAL A 104 11.342 -6.018 -3.606 1.00 21.01 H new ATOM 0 HG22 VAL A 104 12.018 -5.005 -2.308 1.00 21.01 H new ATOM 0 HG23 VAL A 104 11.398 -6.630 -1.936 1.00 21.01 H new ATOM 603 N ILE A 105 7.429 -4.170 -0.420 1.00 31.02 N ATOM 604 CA ILE A 105 6.295 -3.285 -0.123 1.00 63.24 C ATOM 605 C ILE A 105 6.545 -2.587 1.208 1.00 2.05 C ATOM 606 O ILE A 105 6.436 -1.373 1.325 1.00 32.14 O ATOM 607 CB ILE A 105 4.973 -4.093 -0.053 1.00 72.15 C ATOM 608 CG1 ILE A 105 4.728 -4.790 -1.397 1.00 34.50 C ATOM 609 CG2 ILE A 105 3.788 -3.196 0.328 1.00 0.33 C ATOM 610 CD1 ILE A 105 3.493 -5.674 -1.437 1.00 1.54 C ATOM 0 H ILE A 105 7.178 -5.156 -0.499 1.00 31.02 H new ATOM 0 HA ILE A 105 6.202 -2.546 -0.919 1.00 63.24 H new ATOM 0 HB ILE A 105 5.065 -4.848 0.728 1.00 72.15 H new ATOM 0 HG12 ILE A 105 4.640 -4.031 -2.174 1.00 34.50 H new ATOM 0 HG13 ILE A 105 5.600 -5.396 -1.641 1.00 34.50 H new ATOM 0 HG21 ILE A 105 2.877 -3.794 0.368 1.00 0.33 H new ATOM 0 HG22 ILE A 105 3.971 -2.747 1.304 1.00 0.33 H new ATOM 0 HG23 ILE A 105 3.673 -2.409 -0.417 1.00 0.33 H new ATOM 0 HD11 ILE A 105 3.400 -6.125 -2.425 1.00 1.54 H new ATOM 0 HD12 ILE A 105 3.583 -6.459 -0.687 1.00 1.54 H new ATOM 0 HD13 ILE A 105 2.608 -5.073 -1.228 1.00 1.54 H new ATOM 622 N ASP A 106 6.957 -3.371 2.170 1.00 64.21 N ATOM 623 CA ASP A 106 7.301 -2.893 3.500 1.00 53.51 C ATOM 624 C ASP A 106 8.460 -1.909 3.423 1.00 71.21 C ATOM 625 O ASP A 106 8.466 -0.884 4.090 1.00 71.13 O ATOM 626 CB ASP A 106 7.656 -4.095 4.379 1.00 21.21 C ATOM 627 CG ASP A 106 8.382 -3.733 5.640 1.00 5.51 C ATOM 628 OD1 ASP A 106 9.631 -3.778 5.631 1.00 43.45 O ATOM 629 OD2 ASP A 106 7.729 -3.433 6.663 1.00 32.31 O ATOM 0 H ASP A 106 7.068 -4.379 2.057 1.00 64.21 H new ATOM 0 HA ASP A 106 6.452 -2.369 3.938 1.00 53.51 H new ATOM 0 HB2 ASP A 106 6.740 -4.626 4.638 1.00 21.21 H new ATOM 0 HB3 ASP A 106 8.272 -4.785 3.802 1.00 21.21 H new ATOM 634 N ALA A 107 9.413 -2.219 2.568 1.00 34.50 N ATOM 635 CA ALA A 107 10.560 -1.371 2.337 1.00 44.12 C ATOM 636 C ALA A 107 10.126 -0.043 1.736 1.00 41.43 C ATOM 637 O ALA A 107 10.582 0.993 2.155 1.00 12.45 O ATOM 638 CB ALA A 107 11.547 -2.069 1.425 1.00 22.52 C ATOM 0 H ALA A 107 9.411 -3.073 2.011 1.00 34.50 H new ATOM 0 HA ALA A 107 11.047 -1.172 3.292 1.00 44.12 H new ATOM 0 HB1 ALA A 107 12.408 -1.422 1.257 1.00 22.52 H new ATOM 0 HB2 ALA A 107 11.877 -2.998 1.889 1.00 22.52 H new ATOM 0 HB3 ALA A 107 11.068 -2.290 0.471 1.00 22.52 H new ATOM 644 N TYR A 108 9.228 -0.113 0.773 1.00 40.42 N ATOM 645 CA TYR A 108 8.650 1.048 0.105 1.00 72.43 C ATOM 646 C TYR A 108 7.967 1.961 1.112 1.00 42.32 C ATOM 647 O TYR A 108 8.104 3.186 1.066 1.00 64.53 O ATOM 648 CB TYR A 108 7.644 0.550 -0.950 1.00 53.22 C ATOM 649 CG TYR A 108 6.791 1.610 -1.612 1.00 4.33 C ATOM 650 CD1 TYR A 108 5.463 1.793 -1.235 1.00 23.41 C ATOM 651 CD2 TYR A 108 7.297 2.405 -2.619 1.00 44.30 C ATOM 652 CE1 TYR A 108 4.670 2.735 -1.853 1.00 63.25 C ATOM 653 CE2 TYR A 108 6.514 3.353 -3.238 1.00 24.55 C ATOM 654 CZ TYR A 108 5.199 3.511 -2.854 1.00 23.51 C ATOM 655 OH TYR A 108 4.413 4.455 -3.474 1.00 1.12 O ATOM 0 H TYR A 108 8.868 -1.000 0.421 1.00 40.42 H new ATOM 0 HA TYR A 108 9.437 1.626 -0.380 1.00 72.43 H new ATOM 0 HB2 TYR A 108 8.196 0.020 -1.726 1.00 53.22 H new ATOM 0 HB3 TYR A 108 6.983 -0.176 -0.477 1.00 53.22 H new ATOM 0 HD1 TYR A 108 5.047 1.186 -0.444 1.00 23.41 H new ATOM 0 HD2 TYR A 108 8.325 2.282 -2.927 1.00 44.30 H new ATOM 0 HE1 TYR A 108 3.640 2.862 -1.552 1.00 63.25 H new ATOM 0 HE2 TYR A 108 6.928 3.971 -4.021 1.00 24.55 H new ATOM 0 HH TYR A 108 3.490 4.373 -3.155 1.00 1.12 H new ATOM 665 N HIS A 109 7.242 1.359 2.012 1.00 72.31 N ATOM 666 CA HIS A 109 6.544 2.084 3.039 1.00 40.45 C ATOM 667 C HIS A 109 7.481 2.643 4.098 1.00 15.25 C ATOM 668 O HIS A 109 7.316 3.785 4.534 1.00 71.22 O ATOM 669 CB HIS A 109 5.422 1.243 3.644 1.00 20.30 C ATOM 670 CG HIS A 109 4.232 1.154 2.744 1.00 11.25 C ATOM 671 ND1 HIS A 109 3.202 2.060 2.749 1.00 44.45 N ATOM 672 CD2 HIS A 109 3.942 0.274 1.764 1.00 52.40 C ATOM 673 CE1 HIS A 109 2.346 1.710 1.795 1.00 13.32 C ATOM 674 NE2 HIS A 109 2.744 0.633 1.166 1.00 60.31 N ATOM 0 H HIS A 109 7.117 0.348 2.055 1.00 72.31 H new ATOM 0 HA HIS A 109 6.082 2.949 2.563 1.00 40.45 H new ATOM 0 HB2 HIS A 109 5.794 0.240 3.851 1.00 20.30 H new ATOM 0 HB3 HIS A 109 5.121 1.675 4.599 1.00 20.30 H new ATOM 0 HD2 HIS A 109 4.548 -0.577 1.488 1.00 52.40 H new ATOM 0 HE1 HIS A 109 1.437 2.246 1.567 1.00 13.32 H new ATOM 0 HE2 HIS A 109 2.272 0.158 0.397 1.00 60.31 H new ATOM 682 N ALA A 110 8.478 1.876 4.475 1.00 11.32 N ATOM 683 CA ALA A 110 9.443 2.305 5.478 1.00 63.42 C ATOM 684 C ALA A 110 10.386 3.383 4.934 1.00 54.21 C ATOM 685 O ALA A 110 10.790 4.294 5.662 1.00 64.33 O ATOM 686 CB ALA A 110 10.244 1.116 5.979 1.00 34.45 C ATOM 0 H ALA A 110 8.648 0.942 4.102 1.00 11.32 H new ATOM 0 HA ALA A 110 8.885 2.739 6.307 1.00 63.42 H new ATOM 0 HB1 ALA A 110 10.962 1.450 6.728 1.00 34.45 H new ATOM 0 HB2 ALA A 110 9.570 0.384 6.424 1.00 34.45 H new ATOM 0 HB3 ALA A 110 10.777 0.659 5.145 1.00 34.45 H new ATOM 692 N ALA A 111 10.719 3.279 3.663 1.00 71.10 N ATOM 693 CA ALA A 111 11.637 4.198 3.021 1.00 5.14 C ATOM 694 C ALA A 111 11.041 5.579 2.852 1.00 14.52 C ATOM 695 O ALA A 111 10.059 5.773 2.134 1.00 71.34 O ATOM 696 CB ALA A 111 12.099 3.659 1.683 1.00 35.34 C ATOM 0 H ALA A 111 10.359 2.552 3.044 1.00 71.10 H new ATOM 0 HA ALA A 111 12.500 4.291 3.680 1.00 5.14 H new ATOM 0 HB1 ALA A 111 12.787 4.368 1.223 1.00 35.34 H new ATOM 0 HB2 ALA A 111 12.606 2.705 1.830 1.00 35.34 H new ATOM 0 HB3 ALA A 111 11.237 3.515 1.032 1.00 35.34 H new ATOM 702 N ASP A 112 11.624 6.512 3.525 1.00 30.15 N ATOM 703 CA ASP A 112 11.238 7.894 3.435 1.00 33.02 C ATOM 704 C ASP A 112 12.294 8.648 2.682 1.00 31.42 C ATOM 705 O ASP A 112 12.026 9.114 1.566 1.00 72.15 O ATOM 706 CB ASP A 112 11.024 8.512 4.810 1.00 12.21 C ATOM 707 CG ASP A 112 10.786 10.000 4.726 1.00 11.15 C ATOM 708 OD1 ASP A 112 9.822 10.427 4.079 1.00 12.02 O ATOM 709 OD2 ASP A 112 11.557 10.772 5.337 1.00 32.35 O ATOM 710 OXT ASP A 112 13.460 8.684 3.151 1.00 38.02 O ATOM 0 H ASP A 112 12.398 6.341 4.167 1.00 30.15 H new ATOM 0 HA ASP A 112 10.287 7.954 2.905 1.00 33.02 H new ATOM 0 HB2 ASP A 112 10.172 8.035 5.294 1.00 12.21 H new ATOM 0 HB3 ASP A 112 11.896 8.318 5.435 1.00 12.21 H new TER 715 ASP A 112