#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3ibm s GLU 7 N 0.00 3.70 0.10 -1.40 2.02 -1.26 -5.05 118.70 116.82 3ibm s GLU 7 Ca 0.00 1.39 -0.15 0.00 0.02 0.00 0.00 54.97 56.23 3ibm s GLU 7 Cb 0.00 -2.08 -0.07 0.00 0.10 0.00 0.00 34.13 32.09 3ibm s GLU 7 CO 0.00 -0.52 0.51 0.00 0.02 0.00 0.00 175.26 175.28 3ibm s ALA 8 N -1.98 3.62 0.46 5.21 0.00 -1.26 -4.75 121.76 123.06 3ibm s ALA 8 Ca 0.68 -0.14 -0.22 0.00 0.00 0.00 0.00 51.96 52.27 3ibm s ALA 8 Cb -0.17 -2.49 -0.08 0.00 0.00 0.00 0.00 23.12 20.38 3ibm s ALA 8 CO 0.22 0.46 1.12 -1.12 0.00 0.00 0.00 175.76 176.44 3ibm s SER 9 N -1.52 6.25 -0.04 0.00 0.01 -1.26 -4.64 113.70 112.51 3ibm s SER 9 Ca 0.33 2.18 0.03 0.00 1.31 0.00 0.00 55.95 59.80 3ibm s SER 9 Cb -0.16 -2.59 0.01 0.00 0.21 0.00 0.00 66.02 63.49 3ibm s SER 9 CO 0.18 -0.86 -0.10 -0.13 0.41 0.00 0.00 173.24 172.74 3ibm s ARG 10 N -2.82 1.18 -0.24 12.44 1.81 -0.33 -4.97 118.95 126.02 3ibm s ARG 10 Ca 0.64 -0.35 -0.08 0.00 -1.72 0.00 0.00 55.73 54.22 3ibm s ARG 10 Cb -0.25 -1.06 -0.04 0.00 -0.45 0.00 0.00 34.95 33.15 3ibm s ARG 10 CO 0.30 0.11 0.10 0.08 -0.68 0.00 0.00 175.30 175.21 3ibm s VAL 11 N 0.29 4.71 -0.43 3.52 1.01 -1.26 -0.11 120.40 128.14 3ibm s VAL 11 Ca -0.05 -0.04 -0.02 0.00 0.00 0.00 0.00 61.98 61.86 3ibm s VAL 11 Cb -0.10 -3.19 0.11 0.00 0.00 0.00 0.00 36.38 33.20 3ibm s VAL 11 CO 0.01 0.35 0.22 -0.76 0.00 0.00 0.00 175.10 174.92 3ibm s LEU 12 N 1.31 5.21 0.46 3.92 1.43 0.13 -4.99 118.68 126.16 3ibm s LEU 12 Ca 0.06 -2.14 -0.21 0.00 -1.03 0.00 0.00 54.13 50.82 3ibm s LEU 12 Cb -0.15 -1.82 -0.10 0.00 0.03 0.00 0.00 46.19 44.16 3ibm s LEU 12 CO 0.05 -0.51 0.99 -0.13 0.23 0.00 0.00 176.35 176.97 3ibm s ARG 13 N 0.99 4.04 0.02 1.70 0.52 -1.26 -0.41 118.95 124.55 3ibm s ARG 13 Ca 0.09 1.22 0.09 0.00 -0.52 0.00 0.00 55.73 56.61 3ibm s ARG 13 Cb -0.22 -2.14 -0.03 0.00 0.52 0.00 0.00 34.95 33.08 3ibm s ARG 13 CO -0.04 -0.21 -0.25 -2.00 0.02 0.00 0.00 175.30 172.81 3ibm s GLU 14 N -3.23 1.93 -0.04 3.54 -6.30 -1.26 -0.88 118.70 112.45 3ibm s GLU 14 Ca 0.64 -1.04 -0.01 0.00 -2.50 0.00 0.00 54.97 52.06 3ibm s GLU 14 Cb -0.12 -2.02 0.03 0.00 0.00 0.00 0.00 34.13 32.02 3ibm s GLU 14 CO 0.17 0.53 0.08 0.50 0.02 0.00 0.00 175.26 176.56 3ibm s ARG 15 N -1.07 0.02 -1.53 4.30 3.52 -0.27 -4.66 118.95 119.26 3ibm s ARG 15 Ca 0.11 0.27 -0.09 0.00 -0.13 0.00 0.00 55.73 55.90 3ibm s ARG 15 Cb -0.10 -0.22 0.07 0.00 -1.56 0.00 0.00 34.95 33.14 3ibm s ARG 15 CO 0.01 -0.17 0.65 -0.25 -0.81 0.00 0.00 175.30 174.73 3ibm n ASP 16 N 4.22 -2.12 -1.95 -2.12 8.00 -1.26 -1.31 116.55 120.01 3ibm n ASP 16 Ca -0.27 -0.97 -0.16 0.00 0.71 0.00 0.00 54.79 54.10 3ibm n ASP 16 Cb 0.51 -3.12 -0.00 0.00 -0.02 0.00 0.00 41.12 38.49 3ibm n ASP 16 CO 0.00 0.00 0.00 -1.22 -0.39 0.00 0.00 177.20 175.59 3ibm n TYR 17 N -4.44 -0.90 -4.41 1.24 4.01 -1.26 -5.01 117.16 106.39 3ibm n TYR 17 Ca -0.12 0.07 -0.28 0.00 -0.16 0.00 0.00 57.90 57.41 3ibm n TYR 17 Cb 0.59 -3.40 -0.17 0.00 -0.31 0.00 0.00 39.34 36.06 3ibm n TYR 17 CO 0.00 0.00 0.00 1.03 -0.46 0.00 0.00 176.86 177.43 3ibm s ARG 18 N -4.92 2.17 -0.18 -0.72 0.52 -0.43 -5.13 118.95 110.26 3ibm s ARG 18 Ca 0.04 -0.54 -0.11 0.00 -0.52 0.00 0.00 55.73 54.60 3ibm s ARG 18 Cb -0.02 -1.86 -0.05 0.00 0.52 0.00 0.00 34.95 33.54 3ibm s ARG 18 CO 0.05 -0.08 0.19 -1.58 0.02 0.00 0.00 175.30 173.90 3ibm s TRP 19 N 1.04 3.44 0.34 -0.53 0.51 -1.26 -1.11 118.94 121.36 3ibm s TRP 19 Ca -0.06 0.43 -0.28 0.00 -2.12 0.00 0.00 56.10 54.08 3ibm s TRP 19 Cb -0.15 -2.21 -0.10 0.00 -0.81 0.00 0.00 33.47 30.20 3ibm s TRP 19 CO -0.02 0.30 1.28 -1.83 -0.51 0.00 0.00 176.95 176.17 3ibm s GLU 20 N 0.31 4.29 0.00 4.98 -1.05 -0.06 -3.04 118.70 124.14 3ibm s GLU 20 Ca 0.11 2.15 0.00 0.00 -0.15 0.00 0.00 54.97 57.09 3ibm s GLU 20 Cb -0.12 -3.00 0.00 0.00 -0.44 0.00 0.00 34.13 30.57 3ibm s GLU 20 CO 0.00 -0.22 0.00 0.41 0.95 0.00 0.00 175.26 176.40 3ibm n GLY 21 N 0.79 0.41 3.35 -3.83 0.00 -1.26 -4.45 105.19 100.20 3ibm n GLY 21 Ca 0.01 0.00 -0.21 0.00 0.00 0.00 0.00 46.02 45.82 3ibm n GLY 21 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 3ibm s THR 22 N -2.15 1.86 0.07 2.61 -4.23 -1.17 -5.16 115.64 107.48 3ibm s THR 22 Ca 0.00 -2.06 0.06 0.00 -1.18 0.00 0.00 61.69 58.50 3ibm s THR 22 Cb 0.00 -1.96 -0.04 0.00 1.34 0.00 0.00 72.50 71.85 3ibm s THR 22 CO 0.00 -0.42 -0.09 -1.61 -0.54 0.00 0.00 174.62 171.96 3ibm s GLU 23 N -3.15 2.27 -0.17 3.99 0.41 -1.26 -4.82 118.70 115.96 3ibm s GLU 23 Ca 0.19 -0.93 -0.29 0.00 -0.41 0.00 0.00 54.97 53.53 3ibm s GLU 23 Cb -0.04 -2.37 -0.00 0.00 -1.78 0.00 0.00 34.13 29.94 3ibm s GLU 23 CO 0.07 0.54 1.08 -1.21 -0.49 0.00 0.00 175.26 175.25 3ibm s GLU 24 N -1.96 4.30 0.00 1.61 2.02 -1.26 -5.12 118.70 118.30 3ibm s GLU 24 Ca 0.20 1.44 0.00 0.00 0.02 0.00 0.00 54.97 56.63 3ibm s GLU 24 Cb -0.11 -3.63 0.00 0.00 0.10 0.00 0.00 34.13 30.49 3ibm s GLU 24 CO 0.12 -0.55 0.00 0.39 0.02 0.00 0.00 175.26 175.24 3ibm n GLU 25 N 5.94 1.33 0.00 1.61 1.02 -1.26 -5.28 120.64 123.99 3ibm n GLU 25 Ca 0.11 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.25 3ibm n GLU 25 Cb 0.47 -0.93 0.00 0.00 -0.02 0.00 0.00 31.44 30.95 3ibm n GLU 25 CO 0.00 0.00 0.00 -1.13 1.18 0.00 0.00 177.13 177.18 3ibm n SER 35 N -2.15 0.00 -3.26 1.62 3.41 -1.26 -5.35 113.62 106.63 3ibm n SER 35 Ca 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 58.87 58.61 3ibm n SER 35 Cb 0.43 0.00 0.00 0.00 -0.26 0.00 0.00 64.21 64.38 3ibm n SER 35 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 3ibm n GLY 36 N -0.24 -1.12 3.58 5.00 0.00 -1.25 -1.55 105.19 109.61 3ibm n GLY 36 Ca 0.00 -1.48 -0.31 0.00 0.00 0.00 0.00 46.02 44.23 3ibm n GLY 36 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3ibm s ALA 37 N -3.48 2.96 -0.28 4.61 0.00 -1.26 -4.49 121.76 119.82 3ibm s ALA 37 Ca 0.00 -1.12 -0.17 0.00 0.00 0.00 0.00 51.96 50.67 3ibm s ALA 37 Cb 0.00 -1.01 -0.03 0.00 0.00 0.00 0.00 23.12 22.08 3ibm s ALA 37 CO 0.00 0.62 0.46 1.03 0.00 0.00 0.00 175.76 177.87 3ibm s ARG 38 N -1.73 3.99 -0.16 0.00 1.81 0.74 -4.89 118.95 118.71 3ibm s ARG 38 Ca 0.19 0.15 -0.08 0.00 -1.72 0.00 0.00 55.73 54.26 3ibm s ARG 38 Cb -0.11 -3.67 -0.04 0.00 -0.45 0.00 0.00 34.95 30.67 3ibm s ARG 38 CO 0.10 -0.36 0.13 0.50 -0.68 0.00 0.00 175.30 174.99 3ibm s ARG 39 N 2.22 3.80 -0.20 3.54 3.52 -1.26 -0.54 118.95 130.02 3ibm s ARG 39 Ca 0.18 -0.18 0.01 0.00 -0.13 0.00 0.00 55.73 55.61 3ibm s ARG 39 Cb -0.16 -3.29 0.03 0.00 -1.56 0.00 0.00 34.95 29.97 3ibm s ARG 39 CO 0.10 0.54 -0.16 -0.65 -0.81 0.00 0.00 175.30 174.32 3ibm s GLN 40 N -0.35 2.85 -0.35 5.12 -0.21 0.55 -5.00 119.66 122.29 3ibm s GLN 40 Ca 0.11 -0.93 -0.27 0.00 0.02 0.00 0.00 55.36 54.29 3ibm s GLN 40 Cb -0.12 -2.68 0.02 0.00 1.00 0.00 0.00 33.01 31.23 3ibm s GLN 40 CO 0.01 -0.29 1.00 0.99 -2.12 0.00 0.00 175.29 174.88 3ibm s THR 41 N 1.27 4.54 -0.15 -0.19 2.01 -1.26 -0.48 115.64 121.37 3ibm s THR 41 Ca 0.02 1.46 -0.22 0.00 0.31 0.00 0.00 61.69 63.26 3ibm s THR 41 Cb -0.15 -4.38 -0.24 0.00 0.01 0.00 0.00 72.50 67.75 3ibm s THR 41 CO -0.10 -0.52 0.49 -0.07 -0.69 0.00 0.00 174.62 173.73 3ibm h LEU 42 N 10.10 0.12 -7.31 4.42 3.38 -1.29 -3.45 115.31 121.29 3ibm h LEU 42 Ca -0.22 -0.76 -0.47 0.00 0.09 0.00 0.00 57.88 56.52 3ibm h LEU 42 Cb 1.07 -0.04 -0.39 0.00 0.09 0.00 0.00 40.66 41.39 3ibm h LEU 42 CO 1.01 1.39 -0.76 -0.69 0.09 0.00 0.00 178.44 179.47 3ibm s VAL 43 N -2.36 0.31 0.28 1.22 1.01 -0.89 -5.02 120.40 114.95 3ibm s VAL 43 Ca -0.23 -0.16 -0.20 0.00 0.00 0.00 0.00 61.98 61.38 3ibm s VAL 43 Cb 0.03 -0.70 0.05 0.00 0.00 0.00 0.00 36.38 35.76 3ibm s VAL 43 CO 0.68 -0.02 0.83 -0.83 0.00 0.00 0.00 175.10 175.75 3ibm s GLY 44 N 1.98 0.05 0.18 4.51 0.00 -1.26 -0.84 107.32 111.94 3ibm s GLY 44 Ca 0.02 -0.37 -0.12 0.00 0.00 0.00 0.00 44.72 44.26 3ibm s GLY 44 CO -0.07 0.17 1.76 3.21 0.00 0.00 0.00 173.10 178.17 3ibm h ARG 45 N 2.00 0.89 -0.62 2.90 3.08 -1.92 -0.49 114.38 120.23 3ibm h ARG 45 Ca -0.25 -0.13 0.10 0.00 0.07 0.00 0.00 59.98 59.76 3ibm h ARG 45 Cb 1.24 -0.16 -0.08 0.00 0.08 0.00 0.00 29.97 31.06 3ibm h ARG 45 CO 0.31 0.72 0.22 -1.35 -1.07 0.00 0.00 179.97 178.79 3ibm h PRO 46 N 0.85 0.37 0.00 0.04 0.11 -1.97 0.61 132.00 132.01 3ibm h PRO 46 Ca 0.21 -0.02 0.00 0.00 0.11 0.00 0.00 66.00 66.30 3ibm h PRO 46 Cb 0.13 -0.08 0.00 0.00 0.11 0.00 0.00 31.00 31.15 3ibm h PRO 46 CO -0.03 0.25 0.00 0.00 -0.21 0.00 0.00 178.00 178.01 3ibm n ALA 47 N -2.49 1.73 0.00 -0.75 0.00 -1.22 -4.88 120.51 112.90 3ibm n ALA 47 Ca 0.09 -0.05 0.00 0.00 0.00 0.00 0.00 53.44 53.48 3ibm n ALA 47 Cb 0.29 -1.27 0.00 0.00 0.00 0.00 0.00 19.45 18.47 3ibm n ALA 47 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3ibm n GLY 48 N 0.15 1.16 3.49 0.00 0.00 0.21 -5.03 105.19 105.16 3ibm n GLY 48 Ca 0.04 0.00 -0.44 0.00 0.00 0.00 0.00 46.02 45.62 3ibm n GLY 48 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 3ibm s GLN 49 N -0.63 3.99 0.11 1.61 1.11 -0.20 -4.72 119.66 120.93 3ibm s GLN 49 Ca 0.00 -2.30 0.16 0.00 0.01 0.00 0.00 55.36 53.23 3ibm s GLN 49 Cb 0.00 -5.17 -0.10 0.00 -1.01 0.00 0.00 33.01 26.73 3ibm s GLN 49 CO 0.00 -1.90 0.98 0.93 0.01 0.00 0.00 175.29 175.31 3ibm h GLU 50 N 7.54 0.00 -0.45 2.91 4.39 -1.85 -3.24 114.58 123.88 3ibm h GLU 50 Ca 0.32 0.00 0.05 0.00 0.34 0.00 0.00 59.36 60.08 3ibm h GLU 50 Cb 0.89 0.00 -0.05 0.00 -0.10 0.00 0.00 28.75 29.50 3ibm h GLU 50 CO 1.29 0.38 0.17 0.00 -1.16 0.00 0.00 179.01 179.69 3ibm h ALA 51 N 1.40 0.55 -2.40 3.43 0.00 -1.98 -3.45 119.26 116.81 3ibm h ALA 51 Ca -0.13 0.05 -0.51 0.00 0.00 0.00 0.00 54.91 54.32 3ibm h ALA 51 Cb 1.57 0.01 0.11 0.00 0.00 0.00 0.00 17.79 19.48 3ibm h ALA 51 CO 0.06 -0.21 0.35 -2.14 0.00 0.00 0.00 179.25 177.31 3ibm s PRO 52 N -6.14 2.58 0.00 0.00 0.02 -1.26 -4.91 135.00 125.29 3ibm s PRO 52 Ca -0.13 1.31 0.26 0.00 0.02 0.00 0.00 61.00 62.46 3ibm s PRO 52 Cb 0.13 -1.93 1.52 0.00 0.02 0.00 0.00 34.50 34.25 3ibm s PRO 52 CO 0.72 -1.41 1.98 0.00 -0.33 0.00 0.00 177.00 177.97 3ibm n ALA 53 N -2.83 2.65 -2.52 -1.55 0.00 -1.26 -4.83 120.51 110.16 3ibm n ALA 53 Ca 0.10 -0.18 -0.08 0.00 0.00 0.00 0.00 53.44 53.28 3ibm n ALA 53 Cb 0.52 -1.41 -0.09 0.00 0.00 0.00 0.00 19.45 18.47 3ibm n ALA 53 CO 0.00 0.00 0.00 -0.59 0.00 0.00 0.00 177.50 176.91 3ibm s PHE 54 N -2.00 0.30 0.06 0.00 -0.12 -1.26 -0.62 117.98 114.35 3ibm s PHE 54 Ca 0.39 -0.69 0.09 0.00 -0.05 0.00 0.00 56.93 56.66 3ibm s PHE 54 Cb 0.18 -0.21 -0.03 0.00 -0.63 0.00 0.00 43.02 42.32 3ibm s PHE 54 CO 0.30 -0.38 -0.23 -1.21 -0.05 0.00 0.00 175.22 173.65 3ibm s GLU 55 N -3.09 1.82 -0.18 1.99 2.02 0.63 -4.71 118.70 117.19 3ibm s GLU 55 Ca -0.01 -1.11 0.01 0.00 0.02 0.00 0.00 54.97 53.88 3ibm s GLU 55 Cb 0.02 -2.05 0.03 0.00 0.10 0.00 0.00 34.13 32.23 3ibm s GLU 55 CO -0.07 0.51 -0.14 0.99 0.02 0.00 0.00 175.26 176.57 3ibm s THR 56 N -0.91 1.76 0.13 3.63 2.01 -0.02 -1.81 115.64 120.42 3ibm s THR 56 Ca 0.14 -0.90 0.06 0.00 0.31 0.00 0.00 61.69 61.30 3ibm s THR 56 Cb -0.10 -1.70 -0.04 0.00 0.01 0.00 0.00 72.50 70.67 3ibm s THR 56 CO 0.04 0.35 -0.15 -0.13 -0.69 0.00 0.00 174.62 174.04 3ibm s ARG 57 N 1.38 1.07 -0.12 4.92 3.00 -0.43 -0.74 118.95 128.02 3ibm s ARG 57 Ca 0.02 -1.26 -0.01 0.00 0.00 0.00 0.00 55.73 54.49 3ibm s ARG 57 Cb -0.14 -1.01 -0.02 0.00 0.00 0.00 0.00 34.95 33.77 3ibm s ARG 57 CO -0.10 0.20 -0.10 -0.47 0.00 0.00 0.00 175.30 174.83 3ibm s TYR 58 N -2.03 2.88 -0.04 -0.53 5.04 0.37 -0.25 117.35 122.79 3ibm s TYR 58 Ca 0.10 -0.43 0.05 0.00 -2.44 0.00 0.00 57.07 54.34 3ibm s TYR 58 Cb -0.06 -1.84 -0.03 0.00 0.35 0.00 0.00 41.96 40.39 3ibm s TYR 58 CO 0.04 -0.07 -0.17 -0.06 -1.34 0.00 0.00 175.55 173.95 3ibm s PHE 59 N 0.13 2.63 -0.10 4.97 0.08 -0.01 -0.33 117.98 125.36 3ibm s PHE 59 Ca -0.05 -0.21 0.03 0.00 0.12 0.00 0.00 56.93 56.82 3ibm s PHE 59 Cb -0.14 -1.59 0.01 0.00 -0.57 0.00 0.00 43.02 40.72 3ibm s PHE 59 CO 0.04 0.15 -0.20 -2.00 -0.10 0.00 0.00 175.22 173.11 3ibm s GLU 60 N -0.77 2.66 -0.13 0.44 2.12 0.30 -1.14 118.70 122.18 3ibm s GLU 60 Ca 0.12 -0.74 0.02 0.00 0.36 0.00 0.00 54.97 54.73 3ibm s GLU 60 Cb -0.10 -2.07 0.00 0.00 0.26 0.00 0.00 34.13 32.22 3ibm s GLU 60 CO 0.01 0.10 -0.21 0.08 -0.54 0.00 0.00 175.26 174.70 3ibm s VAL 61 N 0.53 2.22 0.54 3.70 1.01 0.89 -0.18 120.40 129.10 3ibm s VAL 61 Ca -0.16 -0.94 -0.21 0.00 0.00 0.00 0.00 61.98 60.67 3ibm s VAL 61 Cb -0.17 -1.88 -0.05 0.00 0.00 0.00 0.00 36.38 34.28 3ibm s VAL 61 CO 0.06 0.55 1.25 -1.61 0.00 0.00 0.00 175.10 175.35 3ibm s GLU 62 N 0.64 3.25 0.17 2.72 2.02 -1.26 -0.63 118.70 125.61 3ibm s GLU 62 Ca -0.11 1.97 -0.33 0.00 0.02 0.00 0.00 54.97 56.52 3ibm s GLU 62 Cb -0.16 -2.19 -0.14 0.00 0.10 0.00 0.00 34.13 31.73 3ibm s GLU 62 CO 0.02 -1.02 1.43 -2.30 0.02 0.00 0.00 175.26 173.41 3ibm n PRO 63 N -1.07 1.81 -0.11 0.39 -0.02 -1.26 -0.36 135.00 134.38 3ibm n PRO 63 Ca 0.11 0.65 0.00 0.00 -2.02 0.00 0.00 63.50 62.23 3ibm n PRO 63 Cb 0.47 -2.32 0.00 0.00 -0.02 0.00 0.00 33.50 31.63 3ibm n PRO 63 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3ibm n GLY 64 N 2.67 1.43 3.93 -1.23 0.00 -0.46 -5.03 105.19 106.50 3ibm n GLY 64 Ca 0.15 0.00 -0.27 0.00 0.00 0.00 0.00 46.02 45.90 3ibm n GLY 64 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 3ibm s GLY 65 N -1.90 1.70 -0.00 -0.02 0.00 0.52 -4.83 107.32 102.78 3ibm s GLY 65 Ca 0.00 -1.02 -0.20 0.00 0.00 0.00 0.00 44.72 43.49 3ibm s GLY 65 CO 0.00 -0.49 0.45 -2.52 0.00 0.00 0.00 173.10 170.54 3ibm s TYR 66 N -3.47 -0.34 0.90 1.90 -0.85 -0.59 -1.01 117.35 113.89 3ibm s TYR 66 Ca 0.65 0.48 -0.14 0.00 -0.52 0.00 0.00 57.07 57.53 3ibm s TYR 66 Cb -0.08 0.23 0.14 0.00 0.38 0.00 0.00 41.96 42.63 3ibm s TYR 66 CO 0.48 -0.52 1.23 0.95 -1.52 0.00 0.00 175.55 176.17 3ibm s THR 67 N -1.72 1.98 -0.02 -3.49 -4.23 -0.30 -3.77 115.64 104.09 3ibm s THR 67 Ca -0.10 0.00 -0.30 0.00 -1.18 0.00 0.00 61.69 60.11 3ibm s THR 67 Cb -0.02 -2.95 -0.03 0.00 1.34 0.00 0.00 72.50 70.84 3ibm s THR 67 CO 0.03 0.00 1.06 -0.89 -0.54 0.00 0.00 174.62 174.29 3ibm s THR 68 N -3.64 4.59 -0.04 3.99 2.01 -1.26 -4.63 115.64 116.65 3ibm s THR 68 Ca 0.67 1.86 -0.30 0.00 0.31 0.00 0.00 61.69 64.24 3ibm s THR 68 Cb -0.09 -4.19 -0.05 0.00 0.01 0.00 0.00 72.50 68.18 3ibm s THR 68 CO 0.51 0.09 1.56 -0.22 -0.69 0.00 0.00 174.62 175.88 3ibm s LEU 69 N 1.43 4.31 0.22 4.42 2.96 -1.26 -4.66 118.68 126.10 3ibm s LEU 69 Ca 0.53 2.18 -0.23 0.00 -0.22 0.00 0.00 54.13 56.40 3ibm s LEU 69 Cb -0.23 -3.54 0.04 0.00 0.50 0.00 0.00 46.19 42.96 3ibm s LEU 69 CO 0.25 -0.86 0.78 -1.83 -1.32 0.00 0.00 176.35 173.37 3ibm s GLU 70 N 3.48 1.53 0.05 1.98 -1.05 -0.99 -4.37 118.70 119.33 3ibm s GLU 70 Ca 0.70 -0.82 -0.03 0.00 -0.15 0.00 0.00 54.97 54.67 3ibm s GLU 70 Cb -0.32 0.54 -0.03 0.00 -0.44 0.00 0.00 34.13 33.88 3ibm s GLU 70 CO 0.28 -0.70 0.03 -0.98 0.95 0.00 0.00 175.26 174.83 3ibm s ARG 71 N -3.70 0.63 0.10 -4.83 1.70 -0.64 -1.21 118.95 111.01 3ibm s ARG 71 Ca 0.10 -1.08 -0.26 0.00 -0.47 0.00 0.00 55.73 54.02 3ibm s ARG 71 Cb -0.04 0.23 0.08 0.00 -0.57 0.00 0.00 34.95 34.65 3ibm s ARG 71 CO 0.03 -0.14 0.85 -3.38 -1.08 0.00 0.00 175.30 171.58 3ibm s HIS 72 N -3.61 -0.29 0.22 5.89 -3.43 -1.26 -0.41 115.29 112.40 3ibm s HIS 72 Ca 0.04 0.06 -0.03 0.00 -0.80 0.00 0.00 55.06 54.33 3ibm s HIS 72 Cb 0.05 0.59 0.22 0.00 -1.43 0.00 0.00 32.58 32.01 3ibm s HIS 72 CO -0.09 -0.75 1.65 1.49 -2.00 0.00 0.00 174.74 175.04 3ibm h GLU 73 N 2.00 0.73 -7.17 -0.38 4.81 -1.91 0.94 114.58 113.61 3ibm h GLU 73 Ca -0.24 -0.29 -0.50 0.00 -0.13 0.00 0.00 59.36 58.20 3ibm h GLU 73 Cb 1.25 -0.04 0.08 0.00 0.63 0.00 0.00 28.75 30.67 3ibm h GLU 73 CO 0.30 0.89 0.39 -3.38 -0.73 0.00 0.00 179.01 176.47 3ibm s HIS 74 N -4.60 2.77 0.45 0.92 -3.43 -1.26 -4.35 115.29 105.79 3ibm s HIS 74 Ca -0.09 1.54 0.02 0.00 -0.80 0.00 0.00 55.06 55.73 3ibm s HIS 74 Cb 0.13 -3.13 0.01 0.00 -1.43 0.00 0.00 32.58 28.15 3ibm s HIS 74 CO 0.83 -1.43 0.66 0.95 -2.00 0.00 0.00 174.74 173.75 3ibm s THR 75 N -2.24 3.61 0.05 -5.38 -4.23 -1.26 -4.68 115.64 101.50 3ibm s THR 75 Ca 0.67 -0.66 0.09 0.00 -1.18 0.00 0.00 61.69 60.61 3ibm s THR 75 Cb -0.19 -3.31 -0.03 0.00 1.34 0.00 0.00 72.50 70.30 3ibm s THR 75 CO 0.36 -0.20 -0.25 -1.00 -0.54 0.00 0.00 174.62 172.99 3ibm s HIS 76 N -2.53 2.16 -0.18 3.99 3.76 -0.92 -4.52 115.29 117.06 3ibm s HIS 76 Ca 0.50 -0.40 0.00 0.00 -0.15 0.00 0.00 55.06 55.02 3ibm s HIS 76 Cb -0.10 -1.29 0.02 0.00 1.11 0.00 0.00 32.58 32.32 3ibm s HIS 76 CO 0.36 0.13 -0.18 0.08 -0.85 0.00 0.00 174.74 174.28 3ibm s VAL 77 N -0.82 2.22 -0.08 -0.90 1.01 -0.71 -0.83 120.40 120.29 3ibm s VAL 77 Ca 0.11 -0.89 0.02 0.00 0.00 0.00 0.00 61.98 61.22 3ibm s VAL 77 Cb -0.10 -1.94 -0.02 0.00 0.00 0.00 0.00 36.38 34.32 3ibm s VAL 77 CO 0.02 0.53 -0.13 -0.69 0.00 0.00 0.00 175.10 174.82 3ibm s VAL 78 N 1.31 3.09 -0.14 2.92 1.01 0.11 -0.77 120.40 127.93 3ibm s VAL 78 Ca 0.05 -0.69 0.00 0.00 0.00 0.00 0.00 61.98 61.35 3ibm s VAL 78 Cb -0.13 -2.25 0.02 0.00 0.00 0.00 0.00 36.38 34.02 3ibm s VAL 78 CO -0.12 0.57 -0.14 -0.32 0.00 0.00 0.00 175.10 175.09 3ibm s MET 79 N -0.34 2.25 0.05 2.72 1.75 -0.12 -0.32 119.30 125.29 3ibm s MET 79 Ca 0.03 -0.54 -0.31 0.00 -1.25 0.00 0.00 55.69 53.63 3ibm s MET 79 Cb -0.13 -2.06 -0.06 0.00 2.84 0.00 0.00 34.83 35.42 3ibm s MET 79 CO 0.02 -0.23 1.26 0.08 -0.65 0.00 0.00 175.02 175.50 3ibm s VAL 80 N 1.47 3.89 0.00 10.11 1.01 -0.68 0.03 120.40 136.23 3ibm s VAL 80 Ca 0.04 1.34 0.00 0.00 0.00 0.00 0.00 61.98 63.36 3ibm s VAL 80 Cb -0.13 -3.86 0.00 0.00 0.00 0.00 0.00 36.38 32.39 3ibm s VAL 80 CO -0.10 0.08 0.05 1.33 0.00 0.00 0.00 175.10 176.46 3ibm n VAL 81 N 4.09 0.00 -3.72 2.92 0.24 -0.11 -4.09 118.33 117.67 3ibm n VAL 81 Ca 0.10 -0.48 -0.12 0.00 -2.04 0.00 0.00 64.34 61.81 3ibm n VAL 81 Cb 0.45 1.00 -0.11 0.00 -1.47 0.00 0.00 33.84 33.72 3ibm n VAL 81 CO 0.00 0.00 0.00 -0.60 -2.14 0.00 0.00 176.83 174.09 3ibm s ARG 82 N -0.86 0.38 2.56 7.34 3.52 -0.37 -4.87 118.95 126.64 3ibm s ARG 82 Ca 0.00 0.67 0.00 0.00 -0.13 0.00 0.00 55.73 56.27 3ibm s ARG 82 Cb 0.00 0.04 0.00 0.00 -1.56 0.00 0.00 34.95 33.43 3ibm s ARG 82 CO 0.00 -0.12 0.00 0.41 -0.81 0.00 0.00 175.30 174.78 3ibm n GLY 83 N 3.80 -0.76 3.23 8.12 0.00 -1.24 -0.74 105.19 117.59 3ibm n GLY 83 Ca -0.20 -1.16 -0.25 0.00 0.00 0.00 0.00 46.02 44.41 3ibm n GLY 83 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 3ibm s HIS 84 N 0.00 1.73 0.10 1.61 3.76 -1.25 -4.11 115.29 117.13 3ibm s HIS 84 Ca 0.00 -0.36 0.04 0.00 -0.15 0.00 0.00 55.06 54.60 3ibm s HIS 84 Cb 0.00 -1.05 -0.03 0.00 1.11 0.00 0.00 32.58 32.61 3ibm s HIS 84 CO 0.00 0.06 -0.12 0.00 -0.85 0.00 0.00 174.74 173.83 3ibm s ALA 85 N -0.72 1.20 -0.11 -1.40 0.00 -0.19 -1.75 121.76 118.79 3ibm s ALA 85 Ca 0.07 -1.16 0.01 0.00 0.00 0.00 0.00 51.96 50.88 3ibm s ALA 85 Cb -0.08 -0.02 0.02 0.00 0.00 0.00 0.00 23.12 23.03 3ibm s ALA 85 CO 0.01 0.04 -0.14 -1.21 0.00 0.00 0.00 175.76 174.46 3ibm s GLU 86 N -2.49 2.11 -0.12 0.00 2.02 -0.77 0.08 118.70 119.53 3ibm s GLU 86 Ca 0.04 -0.51 -0.01 0.00 0.02 0.00 0.00 54.97 54.50 3ibm s GLU 86 Cb -0.05 -1.84 -0.03 0.00 0.10 0.00 0.00 34.13 32.31 3ibm s GLU 86 CO 0.01 -0.10 -0.07 0.54 0.02 0.00 0.00 175.26 175.67 3ibm s VAL 87 N 1.10 3.68 -0.20 2.63 0.11 0.11 -0.89 120.40 126.94 3ibm s VAL 87 Ca -0.04 -0.46 -0.24 0.00 -2.93 0.00 0.00 61.98 58.31 3ibm s VAL 87 Cb -0.14 -2.56 -0.01 0.00 -1.53 0.00 0.00 36.38 32.13 3ibm s VAL 87 CO -0.03 0.54 0.78 -0.69 -3.33 0.00 0.00 175.10 172.37 3ibm s VAL 88 N -0.10 4.90 -0.40 2.04 1.01 0.15 -0.48 120.40 127.52 3ibm s VAL 88 Ca 0.01 1.51 0.02 0.00 0.00 0.00 0.00 61.98 63.51 3ibm s VAL 88 Cb -0.13 -4.09 0.12 0.00 0.00 0.00 0.00 36.38 32.28 3ibm s VAL 88 CO 0.03 0.01 0.18 -0.76 0.00 0.00 0.00 175.10 174.56 3ibm s LEU 89 N 2.35 2.87 0.00 3.92 1.43 -0.20 -2.70 118.68 126.35 3ibm s LEU 89 Ca 0.35 -2.32 0.00 0.00 -1.03 0.00 0.00 54.13 51.13 3ibm s LEU 89 Cb -0.16 -1.08 0.00 0.00 0.03 0.00 0.00 46.19 44.98 3ibm s LEU 89 CO 0.10 -0.32 0.00 0.47 0.23 0.00 0.00 176.35 176.83 3ibm n ASP 90 N 3.96 0.00 -0.59 2.29 8.00 0.19 -2.21 116.55 128.19 3ibm n ASP 90 Ca 0.05 0.00 0.07 0.00 0.71 0.00 0.00 54.79 55.62 3ibm n ASP 90 Cb 0.37 0.00 0.23 0.00 -0.02 0.00 0.00 41.12 41.70 3ibm n ASP 90 CO 0.00 0.00 0.00 -0.90 -0.39 0.00 0.00 177.20 175.91 3ibm n ASP 91 N 8.43 1.73 -4.43 -2.24 5.68 -1.26 -4.90 116.55 119.57 3ibm n ASP 91 Ca 0.00 -1.90 -0.30 0.00 -0.50 0.00 0.00 54.79 52.09 3ibm n ASP 91 Cb 0.00 -0.18 -0.13 0.00 -1.14 0.00 0.00 41.12 39.67 3ibm n ASP 91 CO 0.00 0.00 0.00 -0.13 -1.33 0.00 0.00 177.20 175.74 3ibm s ARG 92 N -1.63 1.81 -0.20 0.11 1.81 -0.94 -4.78 118.95 115.14 3ibm s ARG 92 Ca 0.26 -1.13 0.00 0.00 -1.72 0.00 0.00 55.73 53.14 3ibm s ARG 92 Cb 0.14 -2.07 0.02 0.00 -0.45 0.00 0.00 34.95 32.59 3ibm s ARG 92 CO 0.19 0.50 -0.16 0.08 -0.68 0.00 0.00 175.30 175.23 3ibm s VAL 93 N -0.97 2.34 -0.18 3.52 1.01 -1.26 -1.03 120.40 123.82 3ibm s VAL 93 Ca 0.15 -0.92 0.01 0.00 0.00 0.00 0.00 61.98 61.22 3ibm s VAL 93 Cb -0.10 -2.04 0.03 0.00 0.00 0.00 0.00 36.38 34.27 3ibm s VAL 93 CO 0.06 0.46 -0.17 -1.61 0.00 0.00 0.00 175.10 173.84 3ibm s GLU 94 N 1.31 2.73 0.37 2.72 0.41 0.37 -4.93 118.70 121.68 3ibm s GLU 94 Ca 0.04 -0.83 -0.27 0.00 -0.41 0.00 0.00 54.97 53.50 3ibm s GLU 94 Cb -0.14 -2.50 -0.09 0.00 -1.78 0.00 0.00 34.13 29.62 3ibm s GLU 94 CO -0.10 -0.26 1.25 -1.25 -0.49 0.00 0.00 175.26 174.41 3ibm s PRO 95 N 1.32 4.18 0.01 0.39 0.04 -1.26 -0.72 135.00 138.96 3ibm s PRO 95 Ca 0.03 2.07 0.01 0.00 0.04 0.00 0.00 61.00 63.15 3ibm s PRO 95 Cb -0.14 -2.88 -0.01 0.00 0.04 0.00 0.00 34.50 31.51 3ibm s PRO 95 CO -0.12 -0.28 -0.04 -0.51 0.04 0.00 0.00 177.00 176.09 3ibm s LEU 96 N -2.14 2.12 0.09 -3.56 1.43 0.11 -4.94 118.68 111.78 3ibm s LEU 96 Ca 0.53 -0.27 0.00 0.00 -1.03 0.00 0.00 54.13 53.37 3ibm s LEU 96 Cb -0.36 -0.10 -0.04 0.00 0.03 0.00 0.00 46.19 45.72 3ibm s LEU 96 CO 0.47 -0.09 -0.03 0.42 0.23 0.00 0.00 176.35 177.34 3ibm s THR 97 N -0.68 0.43 0.33 5.49 -4.23 -1.26 -1.02 115.64 114.70 3ibm s THR 97 Ca -0.05 -1.88 -0.29 0.00 -1.18 0.00 0.00 61.69 58.29 3ibm s THR 97 Cb -0.05 -1.69 -0.11 0.00 1.34 0.00 0.00 72.50 72.00 3ibm s THR 97 CO -0.00 -0.85 1.44 -2.84 -0.54 0.00 0.00 174.62 171.82 3ibm s PRO 98 N -3.90 4.22 -0.53 3.99 0.02 -1.26 -1.10 135.00 136.44 3ibm s PRO 98 Ca 0.12 2.41 0.03 0.00 0.02 0.00 0.00 61.00 63.58 3ibm s PRO 98 Cb 0.07 -3.03 0.42 0.00 0.02 0.00 0.00 34.50 31.98 3ibm s PRO 98 CO -0.06 -0.42 1.51 1.28 -0.33 0.00 0.00 177.00 178.98 3ibm n LEU 99 N 1.14 5.96 -4.69 -5.54 4.77 -1.26 -4.95 117.00 112.44 3ibm n LEU 99 Ca 0.03 -4.82 -0.43 0.00 -0.03 0.00 0.00 56.01 50.75 3ibm n LEU 99 Cb 0.40 -0.66 -0.01 0.00 -2.33 0.00 0.00 43.42 40.82 3ibm n LEU 99 CO 0.62 1.95 0.93 0.47 -1.33 0.00 0.00 177.39 180.03 3ibm n ASP 100 N -0.64 2.75 -4.62 -1.43 8.00 -0.26 -4.61 116.55 115.73 3ibm n ASP 100 Ca 0.48 1.19 -0.34 0.00 0.71 0.00 0.00 54.79 56.83 3ibm n ASP 100 Cb 0.66 -1.46 -0.10 0.00 -0.02 0.00 0.00 41.12 40.19 3ibm n ASP 100 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 3ibm s VAL 102 N -0.90 1.16 -0.32 0.00 1.01 0.57 0.22 120.40 122.14 3ibm s VAL 102 Ca 0.14 -0.45 -0.15 0.00 0.00 0.00 0.00 61.98 61.52 3ibm s VAL 102 Cb -0.11 -1.09 -0.02 0.00 0.00 0.00 0.00 36.38 35.16 3ibm s VAL 102 CO 0.04 0.37 0.38 -0.47 0.00 0.00 0.00 175.10 175.42 3ibm s TYR 103 N 1.00 3.22 -0.42 5.22 5.04 0.85 -0.72 117.35 131.55 3ibm s TYR 103 Ca -0.08 0.16 -0.16 0.00 -2.44 0.00 0.00 57.07 54.55 3ibm s TYR 103 Cb -0.15 -2.66 0.03 0.00 0.35 0.00 0.00 41.96 39.53 3ibm s TYR 103 CO -0.01 -0.36 0.36 0.42 -1.34 0.00 0.00 175.55 174.63 3ibm s ILE 104 N 2.08 5.19 0.84 3.14 1.01 -0.01 -1.19 121.20 132.26 3ibm s ILE 104 Ca 0.14 -0.58 -0.11 0.00 0.00 0.00 0.00 60.65 60.09 3ibm s ILE 104 Cb -0.16 -4.00 0.10 0.00 0.01 0.00 0.00 42.46 38.41 3ibm s ILE 104 CO 0.11 -0.39 1.09 0.00 0.00 0.00 0.00 174.94 175.76 3ibm s ALA 105 N 1.86 1.92 0.20 9.38 0.00 -1.26 -2.15 121.76 131.71 3ibm s ALA 105 Ca 0.08 -0.11 -0.32 0.00 0.00 0.00 0.00 51.96 51.61 3ibm s ALA 105 Cb -0.19 -3.16 -0.13 0.00 0.00 0.00 0.00 23.12 19.64 3ibm s ALA 105 CO 0.11 -2.02 1.53 -2.30 0.00 0.00 0.00 175.76 173.08 3ibm n PRO 106 N -3.65 2.21 -0.99 0.00 -0.02 -1.26 -2.86 135.00 128.44 3ibm n PRO 106 Ca 0.07 0.79 0.00 0.00 -2.02 0.00 0.00 63.50 62.34 3ibm n PRO 106 Cb 0.56 -2.53 0.00 0.00 -0.02 0.00 0.00 33.50 31.50 3ibm n PRO 106 CO 0.00 0.00 0.00 0.72 1.98 0.00 0.00 175.50 178.20 3ibm n HIS 107 N 2.83 0.00 -2.63 6.00 8.25 0.32 -4.93 115.22 125.06 3ibm n HIS 107 Ca 0.14 0.00 -0.41 0.00 -0.26 0.00 0.00 57.72 57.19 3ibm n HIS 107 Cb 0.31 -0.85 -0.04 0.00 1.12 0.00 0.00 29.99 30.53 3ibm n HIS 107 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 3ibm s ALA 108 N -1.63 3.28 0.18 -1.41 0.00 -1.13 -4.74 121.76 116.30 3ibm s ALA 108 Ca 0.00 0.67 -0.32 0.00 0.00 0.00 0.00 51.96 52.31 3ibm s ALA 108 Cb 0.00 -3.33 -0.10 0.00 0.00 0.00 0.00 23.12 19.69 3ibm s ALA 108 CO 0.00 -0.16 1.58 -1.58 0.00 0.00 0.00 175.76 175.60 3ibm s TRP 109 N 0.25 3.03 0.00 0.00 0.52 -1.26 -4.45 118.94 117.03 3ibm s TRP 109 Ca 0.50 0.61 -0.04 0.00 0.02 0.00 0.00 56.10 57.19 3ibm s TRP 109 Cb -0.25 -3.96 -0.00 0.00 -1.15 0.00 0.00 33.47 28.11 3ibm s TRP 109 CO 0.31 -3.51 0.08 -3.38 0.02 0.00 0.00 176.95 170.46 3ibm s HIS 110 N 1.06 0.09 -0.23 -1.98 -3.43 -0.35 -0.64 115.29 109.80 3ibm s HIS 110 Ca 0.70 -0.19 -0.19 0.00 -0.80 0.00 0.00 55.06 54.57 3ibm s HIS 110 Cb -0.45 -0.08 0.06 0.00 -1.43 0.00 0.00 32.58 30.69 3ibm s HIS 110 CO 0.32 -0.21 0.61 -1.14 -2.00 0.00 0.00 174.74 172.32 3ibm s GLN 111 N -1.15 0.69 -0.09 -0.38 0.74 -1.10 -2.36 119.66 116.02 3ibm s GLN 111 Ca -0.12 0.92 0.01 0.00 0.05 0.00 0.00 55.36 56.21 3ibm s GLN 111 Cb -0.07 0.28 -0.02 0.00 1.10 0.00 0.00 33.01 34.30 3ibm s GLN 111 CO 0.00 -0.10 -0.10 0.42 -0.55 0.00 0.00 175.29 174.96 3ibm s ILE 112 N 0.65 3.37 -0.07 -2.34 1.01 -1.26 -0.67 121.20 121.89 3ibm s ILE 112 Ca -0.03 -0.58 0.05 0.00 0.00 0.00 0.00 60.65 60.09 3ibm s ILE 112 Cb -0.05 -2.38 -0.01 0.00 0.01 0.00 0.00 42.46 40.03 3ibm s ILE 112 CO -0.04 0.57 -0.23 -1.00 0.00 0.00 0.00 174.94 174.23 3ibm s HIS 113 N -0.36 2.33 -0.42 3.97 3.76 -0.07 -1.15 115.29 123.35 3ibm s HIS 113 Ca 0.04 -0.77 -0.26 0.00 -0.15 0.00 0.00 55.06 53.93 3ibm s HIS 113 Cb -0.12 -1.54 0.02 0.00 1.11 0.00 0.00 32.58 32.04 3ibm s HIS 113 CO 0.02 -0.27 0.94 0.00 -0.85 0.00 0.00 174.74 174.58 3ibm s ALA 114 N 0.03 3.32 0.18 -1.40 0.00 -0.18 -1.84 121.76 121.87 3ibm s ALA 114 Ca -0.08 -0.61 0.05 0.00 0.00 0.00 0.00 51.96 51.33 3ibm s ALA 114 Cb -0.15 -3.60 -0.04 0.00 0.00 0.00 0.00 23.12 19.33 3ibm s ALA 114 CO 0.05 -1.85 0.14 0.95 0.00 0.00 0.00 175.76 175.05 3ibm s THR 115 N 3.66 4.45 0.00 0.00 -4.23 -0.72 -1.35 115.64 117.45 3ibm s THR 115 Ca 0.38 -1.14 0.00 0.00 -1.18 0.00 0.00 61.69 59.75 3ibm s THR 115 Cb -0.11 -3.29 0.00 0.00 1.34 0.00 0.00 72.50 70.44 3ibm s THR 115 CO 0.23 -0.14 0.00 0.61 -0.54 0.00 0.00 174.62 174.78 3ibm n GLY 116 N -0.46 2.62 0.32 3.99 0.00 -1.26 -3.82 105.19 106.58 3ibm n GLY 116 Ca -0.08 -1.74 -0.15 0.00 0.00 0.00 0.00 46.02 44.05 3ibm n GLY 116 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3ibm h ALA 117 N 0.00 -0.76 0.00 4.61 0.00 -1.98 -3.41 119.26 117.71 3ibm h ALA 117 Ca 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 54.91 54.71 3ibm h ALA 117 Cb 0.00 0.29 0.00 0.00 0.00 0.00 0.00 17.79 18.08 3ibm h ALA 117 CO 0.00 -0.79 -0.32 0.09 0.00 0.00 0.00 179.25 178.22 3ibm n ASN 118 N -5.32 1.62 -4.65 0.00 4.13 -1.26 -4.84 115.26 104.94 3ibm n ASN 118 Ca -0.11 -0.12 -0.42 0.00 1.68 0.00 0.00 54.58 55.61 3ibm n ASN 118 Cb 0.34 0.56 -0.04 0.00 -1.54 0.00 0.00 39.78 39.10 3ibm n ASN 118 CO 0.00 0.00 0.00 -0.70 0.28 0.00 0.00 177.26 176.84 3ibm s GLU 119 N -0.88 4.23 0.75 3.52 2.56 -1.26 -4.86 118.70 122.75 3ibm s GLU 119 Ca 0.00 1.08 -0.14 0.00 0.00 0.00 0.00 54.97 55.91 3ibm s GLU 119 Cb 0.00 -3.63 0.05 0.00 2.00 0.00 0.00 34.13 32.55 3ibm s GLU 119 CO 0.00 -0.51 1.19 -2.14 -0.56 0.00 0.00 175.26 173.23 3ibm s PRO 120 N 2.81 2.06 -0.11 4.30 0.02 -1.26 -4.56 135.00 138.27 3ibm s PRO 120 Ca 0.38 1.67 -0.21 0.00 0.02 0.00 0.00 61.00 62.87 3ibm s PRO 120 Cb -0.15 -1.83 -0.04 0.00 0.02 0.00 0.00 34.50 32.49 3ibm s PRO 120 CO 0.08 -1.87 0.59 -1.17 -0.33 0.00 0.00 177.00 174.29 3ibm s LEU 121 N -5.34 4.28 -0.06 -5.54 2.96 0.19 -3.69 118.68 111.47 3ibm s LEU 121 Ca 0.72 0.97 0.04 0.00 -0.22 0.00 0.00 54.13 55.64 3ibm s LEU 121 Cb -0.27 -2.88 0.00 0.00 0.50 0.00 0.00 46.19 43.54 3ibm s LEU 121 CO 0.47 -0.08 -0.18 -0.83 -1.32 0.00 0.00 176.35 174.41 3ibm s GLY 122 N 0.77 1.01 -0.03 7.98 0.00 0.08 -0.07 107.32 117.05 3ibm s GLY 122 Ca 0.31 -0.72 -0.09 0.00 0.00 0.00 0.00 44.72 44.23 3ibm s GLY 122 CO 0.13 -0.27 0.19 -0.11 0.00 0.00 0.00 173.10 173.04 3ibm s PHE 123 N 0.21 -0.10 0.11 1.90 -0.12 -0.29 -0.93 117.98 118.76 3ibm s PHE 123 Ca -0.09 0.20 -0.29 0.00 -0.05 0.00 0.00 56.93 56.69 3ibm s PHE 123 Cb -0.14 0.02 -0.06 0.00 -0.63 0.00 0.00 43.02 42.22 3ibm s PHE 123 CO 0.04 -0.24 0.94 -1.17 -0.05 0.00 0.00 175.22 174.74 3ibm s LEU 124 N -0.81 4.50 -0.10 -1.99 2.96 0.10 -0.83 118.68 122.51 3ibm s LEU 124 Ca -0.09 1.76 -0.00 0.00 -0.22 0.00 0.00 54.13 55.58 3ibm s LEU 124 Cb -0.05 -3.55 0.02 0.00 0.50 0.00 0.00 46.19 43.12 3ibm s LEU 124 CO 0.02 -0.05 -0.07 0.00 -1.32 0.00 0.00 176.35 174.93 3ibm s ILE 126 N 1.70 3.46 0.08 0.00 1.01 0.05 -1.31 121.20 126.18 3ibm s ILE 126 Ca 0.04 -0.52 0.02 0.00 0.00 0.00 0.00 60.65 60.18 3ibm s ILE 126 Cb -0.13 -2.47 -0.04 0.00 0.01 0.00 0.00 42.46 39.83 3ibm s ILE 126 CO -0.07 0.52 -0.06 0.68 0.00 0.00 0.00 174.94 176.01 3ibm s VAL 127 N 0.16 0.60 0.38 2.92 -7.23 -0.75 -1.74 120.40 114.74 3ibm s VAL 127 Ca -0.04 -1.72 -0.28 0.00 -1.81 0.00 0.00 61.98 58.13 3ibm s VAL 127 Cb -0.14 -1.41 -0.11 0.00 0.56 0.00 0.00 36.38 35.28 3ibm s VAL 127 CO 0.04 -0.78 1.47 0.47 -0.31 0.00 0.00 175.10 175.99 3ibm n ASP 128 N 0.32 3.67 -0.04 4.85 8.00 -1.26 -0.27 116.55 131.83 3ibm n ASP 128 Ca -0.15 1.22 -0.09 0.00 0.71 0.00 0.00 54.79 56.48 3ibm n ASP 128 Cb 0.59 -1.61 0.08 0.00 -0.02 0.00 0.00 41.12 40.16 3ibm n ASP 128 CO 0.00 0.00 0.00 0.28 -0.39 0.00 0.00 177.20 177.09 3ibm h SER 129 N 2.86 0.70 -3.48 -2.24 0.02 -1.15 -3.39 113.55 106.88 3ibm h SER 129 Ca -0.50 -0.31 -0.67 0.00 -0.84 0.00 0.00 61.79 59.47 3ibm h SER 129 Cb 1.25 -0.20 -0.17 0.00 0.14 0.00 0.00 62.40 63.42 3ibm h SER 129 CO 0.64 1.01 0.03 -0.62 -1.14 0.00 0.00 176.83 176.75 3ibm s ASP 130 N -6.84 6.26 0.07 3.07 -1.08 -1.26 -5.02 116.67 111.87 3ibm s ASP 130 Ca -0.08 -0.58 -0.18 0.00 -0.52 0.00 0.00 52.55 51.19 3ibm s ASP 130 Cb 0.12 -2.29 0.04 0.00 -1.46 0.00 0.00 42.92 39.33 3ibm s ASP 130 CO 0.84 -0.77 0.42 0.00 0.52 0.00 0.00 175.17 176.17 3ibm s ARG 131 N 2.62 0.97 0.67 4.34 1.70 -1.26 -5.02 118.95 122.97 3ibm s ARG 131 Ca 0.18 -0.46 -0.05 0.00 -0.47 0.00 0.00 55.73 54.94 3ibm s ARG 131 Cb -0.16 0.43 0.06 0.00 -0.57 0.00 0.00 34.95 34.71 3ibm s ARG 131 CO 0.16 -0.35 0.96 0.16 -1.08 0.00 0.00 175.30 175.15 3ibm s ASP 132 N -2.24 4.90 0.26 -2.89 -4.77 -1.26 -5.07 116.67 105.60 3ibm s ASP 132 Ca -0.03 0.32 -0.26 0.00 -3.30 0.00 0.00 52.55 49.29 3ibm s ASP 132 Cb 0.00 -1.02 -0.09 0.00 -1.09 0.00 0.00 42.92 40.72 3ibm s ASP 132 CO -0.05 -1.50 0.87 -0.13 0.70 0.00 0.00 175.17 175.06 3ibm s ARG 133 N -5.13 4.58 0.42 2.11 1.81 -1.26 -4.88 118.95 116.60 3ibm s ARG 133 Ca 0.60 1.25 -0.27 0.00 -1.72 0.00 0.00 55.73 55.59 3ibm s ARG 133 Cb -0.10 -3.00 -0.09 0.00 -0.45 0.00 0.00 34.95 31.30 3ibm s ARG 133 CO 0.43 0.41 1.46 -2.14 -0.68 0.00 0.00 175.30 174.78 3ibm s PRO 134 N -1.69 3.87 -0.12 3.54 0.02 -1.26 -4.80 135.00 134.57 3ibm s PRO 134 Ca 0.44 2.50 -0.01 0.00 0.02 0.00 0.00 61.00 63.96 3ibm s PRO 134 Cb -0.21 -2.80 -0.02 0.00 0.02 0.00 0.00 34.50 31.50 3ibm s PRO 134 CO 0.25 -0.70 -0.10 -1.14 -0.33 0.00 0.00 177.00 174.99 3ibm s GLN 135 N -2.30 3.26 0.39 5.54 0.74 0.45 -4.96 119.66 122.79 3ibm s GLN 135 Ca 0.57 -0.62 -0.05 0.00 0.05 0.00 0.00 55.36 55.31 3ibm s GLN 135 Cb -0.45 -2.67 -0.04 0.00 1.10 0.00 0.00 33.01 30.94 3ibm s GLN 135 CO 0.60 0.34 0.68 1.03 -0.55 0.00 0.00 175.29 177.39 3ibm s ARG 136 N 0.04 3.60 0.41 1.67 1.81 -1.26 -1.62 118.95 123.59 3ibm s ARG 136 Ca -0.03 0.10 -0.23 0.00 -1.72 0.00 0.00 55.73 53.85 3ibm s ARG 136 Cb -0.14 -2.50 -0.09 0.00 -0.45 0.00 0.00 34.95 31.77 3ibm s ARG 136 CO 0.04 -0.00 1.01 -1.25 -0.68 0.00 0.00 175.30 174.41 3ibm s PRO 137 N -4.20 4.19 0.38 3.54 0.04 -1.26 -4.95 135.00 132.74 3ibm s PRO 137 Ca 0.46 1.38 0.06 0.00 0.04 0.00 0.00 61.00 62.94 3ibm s PRO 137 Cb -0.10 -2.45 0.06 0.00 0.04 0.00 0.00 34.50 32.05 3ibm s PRO 137 CO 0.37 -0.09 0.47 -0.40 0.04 0.00 0.00 177.00 177.39 3ibm n ASP 138 N -0.21 1.60 -0.26 6.66 5.68 -1.26 -4.93 116.55 123.82 3ibm n ASP 138 Ca 0.06 -2.09 0.12 0.00 -0.50 0.00 0.00 54.79 52.38 3ibm n ASP 138 Cb 0.51 -0.22 0.38 0.00 -1.14 0.00 0.00 41.12 40.65 3ibm n ASP 138 CO 0.00 0.00 0.00 0.00 -1.33 0.00 0.00 177.20 175.87 3ibm h ALA 139 N 0.36 1.84 -0.25 2.12 0.00 -1.99 -1.37 119.26 119.97 3ibm h ALA 139 Ca -0.19 0.02 -0.18 0.00 0.00 0.00 0.00 54.91 54.55 3ibm h ALA 139 Cb 0.84 -0.12 -0.00 0.00 0.00 0.00 0.00 17.79 18.50 3ibm h ALA 139 CO 0.28 -0.08 -0.57 -0.44 0.00 0.00 0.00 179.25 178.45 3ibm h ASP 140 N 0.68 0.88 -0.56 0.00 3.32 -1.99 -1.14 116.42 117.61 3ibm h ASP 140 Ca 0.44 -0.48 -0.07 0.00 0.02 0.00 0.00 57.03 56.94 3ibm h ASP 140 Cb 0.72 -0.25 -0.02 0.00 0.22 0.00 0.00 39.33 39.99 3ibm h ASP 140 CO -0.20 1.26 0.07 0.44 -1.72 0.00 0.00 179.24 179.09 3ibm h ASP 141 N 0.60 0.90 -0.24 6.45 3.32 -1.76 -2.46 116.42 123.22 3ibm h ASP 141 Ca 0.01 -0.27 -0.05 0.00 0.02 0.00 0.00 57.03 56.74 3ibm h ASP 141 Cb 1.16 -0.24 -0.01 0.00 0.22 0.00 0.00 39.33 40.46 3ibm h ASP 141 CO 0.12 0.95 -0.03 -0.07 -1.72 0.00 0.00 179.24 178.48 3ibm h LEU 142 N 0.83 0.45 -1.00 1.55 3.38 -1.21 -1.68 115.31 117.63 3ibm h LEU 142 Ca 0.17 -0.34 0.02 0.00 0.09 0.00 0.00 57.88 57.81 3ibm h LEU 142 Cb 0.44 -0.12 -0.05 0.00 0.09 0.00 0.00 40.66 41.01 3ibm h LEU 142 CO 0.01 0.69 0.66 0.00 0.09 0.00 0.00 178.44 179.89 3ibm h ALA 143 N 0.78 1.29 -0.20 1.53 0.00 -1.22 0.07 119.26 121.51 3ibm h ALA 143 Ca 0.06 -0.06 -0.01 0.00 0.00 0.00 0.00 54.91 54.90 3ibm h ALA 143 Cb 0.48 -0.39 -0.01 0.00 0.00 0.00 0.00 17.79 17.87 3ibm h ALA 143 CO 0.02 0.62 0.08 -0.09 0.00 0.00 0.00 179.25 179.88 3ibm h ARG 144 N 1.33 0.30 0.00 0.00 2.43 -1.28 -3.00 114.38 114.15 3ibm h ARG 144 Ca 0.38 -0.06 0.00 0.00 -0.81 0.00 0.00 59.98 59.49 3ibm h ARG 144 Cb -0.10 -0.05 0.00 0.00 -0.42 0.00 0.00 29.97 29.41 3ibm h ARG 144 CO -0.10 0.37 0.00 0.00 -1.51 0.00 0.00 179.97 178.74 3ibm h MET 145 N 0.17 0.00 -0.08 0.20 -0.00 -1.07 -2.99 114.93 111.16 3ibm h MET 145 Ca 0.07 0.00 0.00 0.00 -0.00 0.00 0.00 59.70 59.77 3ibm h MET 145 Cb 0.19 0.00 0.00 0.00 -0.00 0.00 0.00 31.60 31.79 3ibm h MET 145 CO -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 176.91 176.91 3ibm h ALA 147 N 3.60 1.43 -2.31 0.00 0.00 -1.44 -3.40 119.26 117.14 3ibm h ALA 147 Ca 0.00 -0.26 -0.62 0.00 0.00 0.00 0.00 54.91 54.03 3ibm h ALA 147 Cb 0.18 -0.08 -0.12 0.00 0.00 0.00 0.00 17.79 17.77 3ibm h ALA 147 CO 0.00 0.40 0.24 0.34 0.00 0.00 0.00 179.25 180.24 3ibm s ASP 148 N -6.90 6.53 0.50 0.00 2.15 -1.20 -4.97 116.67 112.78 3ibm s ASP 148 Ca -0.05 0.41 0.18 0.00 0.43 0.00 0.00 52.55 53.52 3ibm s ASP 148 Cb 0.15 -2.36 1.26 0.00 -0.30 0.00 0.00 42.92 41.67 3ibm s ASP 148 CO 0.73 -0.58 2.10 -0.65 -0.17 0.00 0.00 175.17 176.61 3ibm h PRO 149 N 8.28 0.00 0.13 4.34 0.11 -1.89 -1.16 132.00 141.81 3ibm h PRO 149 Ca -0.26 0.00 -0.01 0.00 0.11 0.00 0.00 66.00 65.85 3ibm h PRO 149 Cb 1.11 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.22 3ibm h PRO 149 CO 0.85 0.08 -0.06 0.00 -0.21 0.00 0.00 178.00 178.65 3ibm h ALA 150 N 1.92 -0.17 -0.55 -0.75 0.00 -1.94 -2.54 119.26 115.22 3ibm h ALA 150 Ca -0.00 -0.19 0.06 0.00 0.00 0.00 0.00 54.91 54.78 3ibm h ALA 150 Cb 0.15 0.07 -0.05 0.00 0.00 0.00 0.00 17.79 17.95 3ibm h ALA 150 CO 0.01 -0.40 0.26 0.28 0.00 0.00 0.00 179.25 179.40 3ibm h VAL 151 N -0.57 0.90 -0.88 0.00 2.07 -1.78 -2.01 116.25 113.99 3ibm h VAL 151 Ca -0.02 -0.17 0.04 0.00 0.82 0.00 0.00 66.70 67.37 3ibm h VAL 151 Cb 0.44 0.37 -0.05 0.00 -1.52 0.00 0.00 31.29 30.53 3ibm h VAL 151 CO 0.03 0.09 0.58 0.00 0.02 0.00 0.00 177.57 178.28 3ibm h ALA 152 N 1.33 1.47 -0.00 1.67 0.00 -1.23 -0.26 119.26 122.24 3ibm h ALA 152 Ca 0.26 -0.04 -0.18 0.00 0.00 0.00 0.00 54.91 54.94 3ibm h ALA 152 Cb 0.21 -0.30 -0.02 0.00 0.00 0.00 0.00 17.79 17.69 3ibm h ALA 152 CO -0.21 0.44 -0.83 0.00 0.00 0.00 0.00 179.25 178.65 3ibm h ARG 153 N 1.08 0.13 0.09 0.00 3.08 -1.22 -3.37 114.38 114.16 3ibm h ARG 153 Ca 0.35 -0.14 -0.14 0.00 0.07 0.00 0.00 59.98 60.13 3ibm h ARG 153 Cb 0.06 0.04 0.01 0.00 0.08 0.00 0.00 29.97 30.16 3ibm h ARG 153 CO -0.11 0.89 -0.62 -0.09 -1.07 0.00 0.00 179.97 178.97 3ibm h ARG 154 N 0.07 0.19 -6.83 0.04 9.65 -0.55 -3.47 114.38 113.47 3ibm h ARG 154 Ca -0.03 -0.32 -0.57 0.00 -1.10 0.00 0.00 59.98 57.96 3ibm h ARG 154 Cb 1.45 0.12 0.14 0.00 -1.39 0.00 0.00 29.97 30.29 3ibm h ARG 154 CO 0.12 1.15 0.33 0.44 2.80 0.00 0.00 179.97 184.81 3ibm n ILE 155 N -4.28 3.16 -4.27 1.20 -5.35 -0.20 -5.02 119.36 104.60 3ibm n ILE 155 Ca -0.14 -0.50 -0.27 0.00 -0.27 0.00 0.00 62.75 61.57 3ibm n ILE 155 Cb 0.71 -1.37 -0.17 0.00 -1.74 0.00 0.00 39.64 37.08 3ibm n ILE 155 CO 0.00 0.00 0.00 -0.13 -1.76 0.00 0.00 176.55 174.66 3ibm s ARG 156 N -2.48 1.80 0.22 6.28 1.81 -1.26 -5.02 118.95 120.30 3ibm s ARG 156 Ca 0.68 -0.40 0.09 0.00 -1.72 0.00 0.00 55.73 54.38 3ibm s ARG 156 Cb -0.47 -1.64 -0.05 0.00 -0.45 0.00 0.00 34.95 32.35 3ibm s ARG 156 CO 0.52 -0.12 -0.18 0.95 -0.68 0.00 0.00 175.30 175.80 3ibm s THR 157 N 1.17 2.00 0.42 0.02 -4.23 -1.26 -4.57 115.64 109.20 3ibm s THR 157 Ca -0.04 -2.18 -0.18 0.00 -1.18 0.00 0.00 61.69 58.10 3ibm s THR 157 Cb -0.14 -2.07 -0.10 0.00 1.34 0.00 0.00 72.50 71.53 3ibm s THR 157 CO -0.03 -0.44 0.90 -1.61 -0.54 0.00 0.00 174.62 172.90 3ibm s GLU 158 N -3.34 4.11 0.00 3.99 0.41 -1.26 -5.18 118.70 117.43 3ibm s GLU 158 Ca 0.23 0.96 0.00 0.00 -0.41 0.00 0.00 54.97 55.75 3ibm s GLU 158 Cb -0.04 -2.24 0.00 0.00 -1.78 0.00 0.00 34.13 30.08 3ibm s GLU 158 CO 0.09 -0.03 0.00 0.41 -0.49 0.00 0.00 175.26 175.24