#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3ibm s ALA 8 N 0.00 3.27 0.45 0.62 0.00 -1.26 -4.77 121.76 120.07 3ibm s ALA 8 Ca 0.00 -1.09 -0.23 0.00 0.00 0.00 0.00 51.96 50.64 3ibm s ALA 8 Cb 0.00 -1.21 -0.08 0.00 0.00 0.00 0.00 23.12 21.83 3ibm s ALA 8 CO 0.00 0.69 1.16 -1.12 0.00 0.00 0.00 175.76 176.49 3ibm s SER 9 N -2.14 6.25 -0.03 0.00 0.01 -1.26 -4.69 113.70 111.85 3ibm s SER 9 Ca 0.24 2.30 0.04 0.00 1.31 0.00 0.00 55.95 59.84 3ibm s SER 9 Cb -0.12 -2.60 -0.00 0.00 0.21 0.00 0.00 66.02 63.51 3ibm s SER 9 CO 0.16 -0.86 -0.14 -0.13 0.41 0.00 0.00 173.24 172.69 3ibm s ARG 10 N -2.63 1.38 -0.22 12.44 0.52 -0.61 -4.98 118.95 124.84 3ibm s ARG 10 Ca 0.62 -0.48 -0.07 0.00 -0.52 0.00 0.00 55.73 55.29 3ibm s ARG 10 Cb -0.28 -1.24 -0.03 0.00 0.52 0.00 0.00 34.95 33.91 3ibm s ARG 10 CO 0.35 0.21 0.04 0.08 0.02 0.00 0.00 175.30 176.00 3ibm s VAL 11 N 0.03 4.24 -0.52 3.52 1.01 -1.26 -0.47 120.40 126.95 3ibm s VAL 11 Ca -0.02 -0.20 0.01 0.00 0.00 0.00 0.00 61.98 61.76 3ibm s VAL 11 Cb -0.09 -2.95 0.13 0.00 0.00 0.00 0.00 36.38 33.47 3ibm s VAL 11 CO 0.01 0.39 0.29 -0.76 0.00 0.00 0.00 175.10 175.02 3ibm s LEU 12 N 1.24 4.84 0.37 3.92 1.02 0.97 -4.96 118.68 126.09 3ibm s LEU 12 Ca 0.04 -2.70 -0.25 0.00 0.02 0.00 0.00 54.13 51.24 3ibm s LEU 12 Cb -0.15 -1.74 -0.09 0.00 0.02 0.00 0.00 46.19 44.24 3ibm s LEU 12 CO 0.03 -0.34 1.09 -0.13 0.02 0.00 0.00 176.35 177.01 3ibm s ARG 13 N 0.16 4.24 -0.12 1.70 0.52 -1.26 -0.75 118.95 123.42 3ibm s ARG 13 Ca 0.15 1.65 -0.04 0.00 -0.52 0.00 0.00 55.73 56.97 3ibm s ARG 13 Cb -0.22 -2.71 -0.03 0.00 0.52 0.00 0.00 34.95 32.50 3ibm s ARG 13 CO -0.03 -0.11 0.01 -2.00 0.02 0.00 0.00 175.30 173.19 3ibm s GLU 14 N -2.23 3.35 -0.03 3.54 -6.30 -1.26 -0.02 118.70 115.75 3ibm s GLU 14 Ca 0.55 -0.41 -0.00 0.00 -2.50 0.00 0.00 54.97 52.61 3ibm s GLU 14 Cb -0.26 -2.92 0.03 0.00 0.00 0.00 0.00 34.13 30.98 3ibm s GLU 14 CO 0.33 0.52 0.02 -0.98 0.02 0.00 0.00 175.26 175.17 3ibm s ARG 15 N -0.36 0.17 -1.51 4.30 1.70 -0.08 -4.65 118.95 118.51 3ibm s ARG 15 Ca 0.07 0.17 -0.09 0.00 -0.47 0.00 0.00 55.73 55.41 3ibm s ARG 15 Cb -0.12 -0.48 0.07 0.00 -0.57 0.00 0.00 34.95 33.84 3ibm s ARG 15 CO 0.02 -0.20 0.71 -0.25 -1.08 0.00 0.00 175.30 174.50 3ibm n ASP 16 N 4.50 -2.47 -2.46 -2.89 8.00 -1.26 -1.75 116.55 118.22 3ibm n ASP 16 Ca -0.20 -0.92 -0.20 0.00 0.71 0.00 0.00 54.79 54.18 3ibm n ASP 16 Cb 0.50 -3.32 0.01 0.00 -0.02 0.00 0.00 41.12 38.30 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 -4.46 -1.35 -3.99 1.24 4.01 -1.26 -5.00 117.16 106.36 3ibm n TYR 17 Ca -0.10 0.24 -0.29 0.00 -0.16 0.00 0.00 57.90 57.58 3ibm n TYR 17 Cb 0.59 -3.95 -0.17 0.00 -0.31 0.00 0.00 39.34 35.50 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 -5.27 2.09 -0.16 -0.72 1.81 -0.72 -5.13 118.95 110.85 3ibm s ARG 18 Ca 0.14 -0.51 -0.16 0.00 -1.72 0.00 0.00 55.73 53.48 3ibm s ARG 18 Cb -0.06 -2.02 -0.04 0.00 -0.45 0.00 0.00 34.95 32.38 3ibm s ARG 18 CO 0.17 -0.26 0.40 -1.58 -0.68 0.00 0.00 175.30 173.35 3ibm s TRP 19 N 1.53 3.44 0.08 -0.53 0.51 -1.26 -0.90 118.94 121.81 3ibm s TRP 19 Ca 0.04 0.70 -0.34 0.00 -2.12 0.00 0.00 56.10 54.39 3ibm s TRP 19 Cb -0.13 -2.49 -0.13 0.00 -0.81 0.00 0.00 33.47 29.91 3ibm s TRP 19 CO -0.10 0.11 1.69 -1.91 -0.51 0.00 0.00 176.95 176.23 3ibm n GLU 20 N 4.00 2.20 -0.39 4.98 4.07 0.96 -2.26 120.64 134.21 3ibm n GLU 20 Ca -0.09 0.80 0.00 0.00 -0.06 0.00 0.00 57.16 57.81 3ibm n GLU 20 Cb 0.51 -2.60 0.00 0.00 -0.06 0.00 0.00 31.44 29.29 3ibm n GLU 20 CO 0.00 0.00 0.00 0.41 -0.06 0.00 0.00 177.13 177.48 3ibm n GLY 21 N 3.78 0.72 3.61 8.31 0.00 -1.26 -4.54 105.19 115.82 3ibm n GLY 21 Ca 0.19 0.00 -0.28 0.00 0.00 0.00 0.00 46.02 45.92 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 -2.61 3.52 -0.05 2.61 -4.23 -0.96 -5.13 115.64 108.80 3ibm s THR 22 Ca 0.00 -1.35 -0.04 0.00 -1.18 0.00 0.00 61.69 59.12 3ibm s THR 22 Cb 0.00 -2.70 -0.04 0.00 1.34 0.00 0.00 72.50 71.10 3ibm s THR 22 CO 0.00 0.01 0.17 -1.61 -0.54 0.00 0.00 174.62 172.65 3ibm s GLU 23 N -2.53 3.45 -0.46 3.99 8.01 -1.26 -4.90 118.70 124.99 3ibm s GLU 23 Ca 0.24 -0.25 -0.18 0.00 0.01 0.00 0.00 54.97 54.79 3ibm s GLU 23 Cb -0.10 -3.13 0.04 0.00 -4.31 0.00 0.00 34.13 26.63 3ibm s GLU 23 CO 0.16 0.71 0.52 -1.21 0.01 0.00 0.00 175.26 175.45 3ibm s GLU 24 N -1.63 3.11 -0.09 1.61 2.02 -1.26 -5.06 118.70 117.41 3ibm s GLU 24 Ca 0.23 -0.82 -0.03 0.00 0.02 0.00 0.00 54.97 54.37 3ibm s GLU 24 Cb -0.12 -4.03 -0.03 0.00 0.10 0.00 0.00 34.13 30.04 3ibm s GLU 24 CO 0.14 -1.01 0.03 -1.83 0.02 0.00 0.00 175.26 172.60 3ibm s GLU 25 N 2.32 3.05 -0.94 1.61 -1.05 -1.26 -5.30 118.70 117.13 3ibm s GLU 25 Ca 0.13 -0.37 -0.21 0.00 -0.15 0.00 0.00 54.97 54.37 3ibm s GLU 25 Cb -0.18 -2.86 -0.12 0.00 -0.44 0.00 0.00 34.13 30.53 3ibm s GLU 25 CO 0.13 0.71 1.94 0.00 0.95 0.00 0.00 175.26 178.99 3ibm n ALA 26 N 2.08 3.09 -0.57 -0.84 0.00 -1.26 -5.35 120.51 117.66 3ibm n ALA 26 Ca -0.19 -3.30 0.00 0.00 0.00 0.00 0.00 53.44 49.95 3ibm n ALA 26 Cb 0.54 -3.59 0.00 0.00 0.00 0.00 0.00 19.45 16.40 3ibm n ALA 26 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 177.50 175.37 3ibm n ARG 38 N 7.32 0.00 -4.52 0.00 3.00 -1.26 -5.35 116.66 115.85 3ibm n ARG 38 Ca 0.49 0.42 -0.34 0.00 -0.00 0.00 0.00 57.85 58.42 3ibm n ARG 38 Cb 0.42 -0.77 -0.12 0.00 0.00 0.00 0.00 32.46 31.99 3ibm n ARG 38 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 177.63 178.13 3ibm s ARG 39 N -1.37 3.33 -0.26 -0.14 3.52 -1.26 0.22 118.95 122.98 3ibm s ARG 39 Ca 0.00 -0.55 0.01 0.00 -0.13 0.00 0.00 55.73 55.07 3ibm s ARG 39 Cb 0.00 -2.77 0.07 0.00 -1.56 0.00 0.00 34.95 30.69 3ibm s ARG 39 CO 0.00 0.38 -0.03 -0.65 -0.81 0.00 0.00 175.30 174.19 3ibm s GLN 40 N -0.05 1.58 -0.44 5.12 -0.21 0.26 -5.00 119.66 120.93 3ibm s GLN 40 Ca 0.00 -1.15 -0.29 0.00 0.02 0.00 0.00 55.36 53.95 3ibm s GLN 40 Cb -0.13 -2.64 0.03 0.00 1.00 0.00 0.00 33.01 31.26 3ibm s GLN 40 CO 0.03 -0.68 1.11 0.99 -2.12 0.00 0.00 175.29 174.62 3ibm s THR 41 N 1.32 4.30 -0.14 -0.19 2.01 -1.26 -0.43 115.64 121.25 3ibm s THR 41 Ca -0.02 1.33 -0.19 0.00 0.31 0.00 0.00 61.69 63.12 3ibm s THR 41 Cb -0.19 -4.55 -0.16 0.00 0.01 0.00 0.00 72.50 67.61 3ibm s THR 41 CO -0.08 -0.87 0.42 -0.07 -0.69 0.00 0.00 174.62 173.34 3ibm h LEU 42 N 10.90 0.00 -7.69 4.42 3.38 -1.05 -3.45 115.31 121.83 3ibm h LEU 42 Ca -0.22 -0.59 -0.34 0.00 0.09 0.00 0.00 57.88 56.81 3ibm h LEU 42 Cb 1.06 0.00 -0.33 0.00 0.09 0.00 0.00 40.66 41.49 3ibm h LEU 42 CO 1.10 0.91 -0.75 -0.69 0.09 0.00 0.00 178.44 179.10 3ibm s VAL 43 N -2.05 0.25 -5.00 1.22 1.01 -0.82 -4.88 120.40 110.12 3ibm s VAL 43 Ca -0.15 -0.00 0.00 0.00 0.00 0.00 0.00 61.98 61.83 3ibm s VAL 43 Cb -0.01 -0.31 0.00 0.00 0.00 0.00 0.00 36.38 36.07 3ibm s VAL 43 CO 0.46 0.14 0.00 0.61 0.00 0.00 0.00 175.10 176.31 3ibm n GLY 44 N 3.84 -0.44 0.26 4.51 0.00 -1.26 -0.34 105.19 111.76 3ibm n GLY 44 Ca -0.24 -1.56 -0.03 0.00 0.00 0.00 0.00 46.02 44.19 3ibm n GLY 44 CO 0.00 0.00 0.00 3.21 0.00 0.00 0.00 173.32 176.53 3ibm h ARG 45 N 3.55 -0.07 -0.00 1.61 3.08 -1.58 0.47 114.38 121.43 3ibm h ARG 45 Ca 0.00 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.06 3ibm h ARG 45 Cb 0.00 0.02 -0.00 0.00 0.08 0.00 0.00 29.97 30.07 3ibm h ARG 45 CO 0.00 -0.05 0.01 -1.35 -1.07 0.00 0.00 179.97 177.51 3ibm h PRO 46 N -0.07 0.00 -0.17 0.04 0.11 -1.93 -2.01 132.00 127.97 3ibm h PRO 46 Ca 0.25 0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.36 3ibm h PRO 46 Cb 0.47 0.00 0.00 0.00 0.11 0.00 0.00 31.00 31.58 3ibm h PRO 46 CO -0.60 0.00 0.00 0.00 -0.21 0.00 0.00 178.00 177.19 3ibm n ALA 47 N -2.22 2.44 0.00 -0.75 0.00 -0.42 -4.96 120.51 114.60 3ibm n ALA 47 Ca -0.03 -0.81 0.00 0.00 0.00 0.00 0.00 53.44 52.60 3ibm n ALA 47 Cb 0.08 -0.83 0.00 0.00 0.00 0.00 0.00 19.45 18.70 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 1.41 1.14 3.16 0.00 0.00 -0.74 -4.85 105.19 105.30 3ibm n GLY 48 Ca 0.16 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.84 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 -0.59 2.41 0.07 1.61 1.11 0.02 -4.95 119.66 119.34 3ibm s GLN 49 Ca 0.00 -1.28 0.23 0.00 0.01 0.00 0.00 55.36 54.33 3ibm s GLN 49 Cb 0.00 -3.15 0.10 0.00 -1.01 0.00 0.00 33.01 28.95 3ibm s GLN 49 CO 0.00 -0.61 1.07 0.39 0.01 0.00 0.00 175.29 176.15 3ibm n GLU 50 N 4.60 0.33 -0.06 2.91 -0.58 -1.26 -1.42 120.64 125.15 3ibm n GLU 50 Ca -0.13 0.02 -0.14 0.00 -0.42 0.00 0.00 57.16 56.49 3ibm n GLU 50 Cb 0.43 -1.63 -0.06 0.00 -0.57 0.00 0.00 31.44 29.61 3ibm n GLU 50 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65 3ibm h ALA 51 N 2.47 0.29 -2.73 0.62 0.00 -1.96 -3.46 119.26 114.50 3ibm h ALA 51 Ca 0.00 -0.39 -0.52 0.00 0.00 0.00 0.00 54.91 54.00 3ibm h ALA 51 Cb 0.76 -0.06 0.09 0.00 0.00 0.00 0.00 17.79 18.59 3ibm h ALA 51 CO 0.00 0.28 0.46 -2.14 0.00 0.00 0.00 179.25 177.85 3ibm s PRO 52 N -4.19 3.20 0.00 0.00 0.02 -1.26 -4.91 135.00 127.85 3ibm s PRO 52 Ca -0.13 1.74 0.12 0.00 0.02 0.00 0.00 61.00 62.75 3ibm s PRO 52 Cb 0.07 -2.01 0.60 0.00 0.02 0.00 0.00 34.50 33.18 3ibm s PRO 52 CO 0.80 -1.00 1.41 0.00 -0.33 0.00 0.00 177.00 177.87 3ibm n ALA 53 N -1.37 2.54 -2.81 -1.55 0.00 -1.26 -4.80 120.51 111.26 3ibm n ALA 53 Ca 0.12 -0.24 -0.09 0.00 0.00 0.00 0.00 53.44 53.24 3ibm n ALA 53 Cb 0.50 -1.12 -0.11 0.00 0.00 0.00 0.00 19.45 18.72 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 -1.89 0.30 -0.04 0.00 -0.12 -1.26 -0.50 117.98 114.47 3ibm s PHE 54 Ca 0.20 -0.62 0.03 0.00 -0.05 0.00 0.00 56.93 56.48 3ibm s PHE 54 Cb 0.10 -0.22 -0.03 0.00 -0.63 0.00 0.00 43.02 42.24 3ibm s PHE 54 CO 0.15 -0.23 -0.09 -2.00 -0.05 0.00 0.00 175.22 173.00 3ibm s GLU 55 N -1.94 2.59 -0.20 1.99 2.12 0.59 -4.69 118.70 119.17 3ibm s GLU 55 Ca -0.12 -0.66 0.01 0.00 0.36 0.00 0.00 54.97 54.57 3ibm s GLU 55 Cb -0.06 -2.49 0.04 0.00 0.26 0.00 0.00 34.13 31.87 3ibm s GLU 55 CO -0.03 0.63 -0.13 0.99 -0.54 0.00 0.00 175.26 176.18 3ibm s THR 56 N -0.84 1.85 0.15 -1.70 2.01 0.53 -2.08 115.64 115.56 3ibm s THR 56 Ca 0.13 -1.08 0.08 0.00 0.31 0.00 0.00 61.69 61.13 3ibm s THR 56 Cb -0.11 -1.85 -0.04 0.00 0.01 0.00 0.00 72.50 70.51 3ibm s THR 56 CO 0.03 0.25 -0.18 -0.13 -0.69 0.00 0.00 174.62 173.90 3ibm s ARG 57 N 1.32 1.22 -0.08 4.92 3.00 -0.51 -0.36 118.95 128.46 3ibm s ARG 57 Ca -0.01 -1.35 0.04 0.00 0.00 0.00 0.00 55.73 54.41 3ibm s ARG 57 Cb -0.16 -1.28 -0.01 0.00 0.00 0.00 0.00 34.95 33.50 3ibm s ARG 57 CO -0.09 0.26 -0.20 -0.47 0.00 0.00 0.00 175.30 174.80 3ibm s TYR 58 N -1.95 2.58 -0.00 -0.53 5.04 0.43 -0.26 117.35 122.66 3ibm s TYR 58 Ca 0.14 -0.65 0.08 0.00 -2.44 0.00 0.00 57.07 54.19 3ibm s TYR 58 Cb -0.06 -1.67 -0.02 0.00 0.35 0.00 0.00 41.96 40.55 3ibm s TYR 58 CO 0.06 -0.17 -0.23 -0.06 -1.34 0.00 0.00 175.55 173.80 3ibm s PHE 59 N -0.09 2.41 -0.06 4.97 0.08 0.00 -0.57 117.98 124.72 3ibm s PHE 59 Ca -0.04 -0.37 0.04 0.00 0.12 0.00 0.00 56.93 56.67 3ibm s PHE 59 Cb -0.14 -1.49 -0.00 0.00 -0.57 0.00 0.00 43.02 40.82 3ibm s PHE 59 CO 0.04 0.06 -0.18 -2.00 -0.10 0.00 0.00 175.22 173.05 3ibm s GLU 60 N -0.85 1.98 -0.09 0.44 2.12 0.13 -1.02 118.70 121.42 3ibm s GLU 60 Ca 0.11 -0.63 0.01 0.00 0.36 0.00 0.00 54.97 54.82 3ibm s GLU 60 Cb -0.10 -1.66 0.02 0.00 0.26 0.00 0.00 34.13 32.65 3ibm s GLU 60 CO 0.01 0.20 -0.09 0.08 -0.54 0.00 0.00 175.26 174.91 3ibm s VAL 61 N 0.19 1.03 0.53 3.70 1.01 0.24 -4.17 120.40 122.92 3ibm s VAL 61 Ca -0.08 -0.36 -0.22 0.00 0.00 0.00 0.00 61.98 61.32 3ibm s VAL 61 Cb -0.13 -1.00 -0.05 0.00 0.00 0.00 0.00 36.38 35.20 3ibm s VAL 61 CO 0.03 0.35 1.34 -1.61 0.00 0.00 0.00 175.10 175.22 3ibm s GLU 62 N 1.17 3.25 0.26 2.72 0.41 -1.26 -0.64 118.70 124.60 3ibm s GLU 62 Ca -0.05 2.20 -0.30 0.00 -0.41 0.00 0.00 54.97 56.40 3ibm s GLU 62 Cb -0.14 -2.30 -0.13 0.00 -1.78 0.00 0.00 34.13 29.77 3ibm s GLU 62 CO -0.02 -1.09 1.37 -2.30 -0.49 0.00 0.00 175.26 172.72 3ibm n PRO 63 N -0.91 2.01 0.00 0.39 -0.02 -1.26 -0.72 135.00 134.49 3ibm n PRO 63 Ca 0.10 0.71 0.00 0.00 -2.02 0.00 0.00 63.50 62.29 3ibm n PRO 63 Cb 0.45 -2.34 0.00 0.00 -0.02 0.00 0.00 33.50 31.59 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 1.85 2.10 3.92 -1.23 0.00 0.13 -5.03 105.19 106.94 3ibm n GLY 64 Ca 0.10 0.00 -0.27 0.00 0.00 0.00 0.00 46.02 45.86 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 -1.99 1.67 0.07 -0.02 0.00 0.10 -4.85 107.32 102.30 3ibm s GLY 65 Ca 0.00 -0.89 -0.24 0.00 0.00 0.00 0.00 44.72 43.59 3ibm s GLY 65 CO 0.00 -0.44 0.56 -2.52 0.00 0.00 0.00 173.10 170.70 3ibm s TYR 66 N -3.35 -0.49 0.85 1.90 -0.85 -1.26 -1.06 117.35 113.09 3ibm s TYR 66 Ca 0.61 0.51 -0.10 0.00 -0.52 0.00 0.00 57.07 57.57 3ibm s TYR 66 Cb -0.10 0.41 0.15 0.00 0.38 0.00 0.00 41.96 42.79 3ibm s TYR 66 CO 0.46 -0.70 1.18 0.95 -1.52 0.00 0.00 175.55 175.92 3ibm s THR 67 N -2.67 2.08 0.04 -3.49 -4.23 -0.23 -4.99 115.64 102.14 3ibm s THR 67 Ca -0.04 -0.18 -0.29 0.00 -1.18 0.00 0.00 61.69 59.99 3ibm s THR 67 Cb -0.00 -2.90 -0.04 0.00 1.34 0.00 0.00 72.50 70.90 3ibm s THR 67 CO -0.03 0.00 0.94 -0.89 -0.54 0.00 0.00 174.62 174.10 3ibm s THR 68 N -3.58 4.72 -0.06 3.99 2.01 -1.26 -4.63 115.64 116.84 3ibm s THR 68 Ca 0.69 2.01 -0.30 0.00 0.31 0.00 0.00 61.69 64.39 3ibm s THR 68 Cb -0.06 -4.29 -0.04 0.00 0.01 0.00 0.00 72.50 68.11 3ibm s THR 68 CO 0.49 0.24 1.47 -0.22 -0.69 0.00 0.00 174.62 175.91 3ibm s LEU 69 N 0.53 4.28 0.24 4.42 2.96 -1.26 -4.62 118.68 125.23 3ibm s LEU 69 Ca 0.48 2.06 -0.22 0.00 -0.22 0.00 0.00 54.13 56.23 3ibm s LEU 69 Cb -0.22 -3.54 0.04 0.00 0.50 0.00 0.00 46.19 42.96 3ibm s LEU 69 CO 0.28 -0.82 0.80 -1.83 -1.32 0.00 0.00 176.35 173.47 3ibm s GLU 70 N 3.36 1.58 0.10 1.98 -1.05 -0.96 -4.43 118.70 119.29 3ibm s GLU 70 Ca 0.65 -0.88 -0.03 0.00 -0.15 0.00 0.00 54.97 54.56 3ibm s GLU 70 Cb -0.30 0.54 -0.03 0.00 -0.44 0.00 0.00 34.13 33.90 3ibm s GLU 70 CO 0.25 -0.73 0.08 -0.98 0.95 0.00 0.00 175.26 174.83 3ibm s ARG 71 N -3.69 0.84 0.07 -4.83 1.70 -0.31 -1.28 118.95 111.45 3ibm s ARG 71 Ca 0.11 -1.25 -0.27 0.00 -0.47 0.00 0.00 55.73 53.86 3ibm s ARG 71 Cb -0.04 0.27 0.08 0.00 -0.57 0.00 0.00 34.95 34.69 3ibm s ARG 71 CO 0.05 -0.24 0.95 -3.38 -1.08 0.00 0.00 175.30 171.61 3ibm s HIS 72 N -3.96 -0.22 0.14 5.89 -3.43 -1.26 0.54 115.29 112.99 3ibm s HIS 72 Ca 0.14 -0.00 -0.11 0.00 -0.80 0.00 0.00 55.06 54.29 3ibm s HIS 72 Cb 0.07 0.59 -0.06 0.00 -1.43 0.00 0.00 32.58 31.75 3ibm s HIS 72 CO -0.05 -0.66 1.46 1.49 -2.00 0.00 0.00 174.74 174.98 3ibm h GLU 73 N 2.00 0.92 -7.03 -0.38 4.81 -1.90 0.51 114.58 113.50 3ibm h GLU 73 Ca -0.23 -0.51 -0.52 0.00 -0.13 0.00 0.00 59.36 57.96 3ibm h GLU 73 Cb 1.23 0.03 0.10 0.00 0.63 0.00 0.00 28.75 30.74 3ibm h GLU 73 CO 0.28 1.16 0.52 -3.38 -0.73 0.00 0.00 179.01 176.86 3ibm s HIS 74 N -4.33 2.60 0.57 0.92 -3.43 -1.26 -4.25 115.29 106.11 3ibm s HIS 74 Ca -0.11 1.48 -0.03 0.00 -0.80 0.00 0.00 55.06 55.60 3ibm s HIS 74 Cb 0.11 -3.53 0.02 0.00 -1.43 0.00 0.00 32.58 27.75 3ibm s HIS 74 CO 0.88 -2.08 0.84 0.95 -2.00 0.00 0.00 174.74 173.34 3ibm s THR 75 N -1.48 3.17 -0.00 -5.38 -4.23 -1.26 -4.69 115.64 101.77 3ibm s THR 75 Ca 0.68 -0.34 0.07 0.00 -1.18 0.00 0.00 61.69 60.93 3ibm s THR 75 Cb -0.33 -3.24 -0.02 0.00 1.34 0.00 0.00 72.50 70.25 3ibm s THR 75 CO 0.39 -0.21 -0.22 -1.00 -0.54 0.00 0.00 174.62 173.03 3ibm s HIS 76 N -2.89 1.93 -0.21 3.99 3.76 -0.66 -4.59 115.29 116.62 3ibm s HIS 76 Ca 0.55 -0.37 0.02 0.00 -0.15 0.00 0.00 55.06 55.11 3ibm s HIS 76 Cb -0.10 -1.22 0.04 0.00 1.11 0.00 0.00 32.58 32.41 3ibm s HIS 76 CO 0.42 0.00 -0.14 0.08 -0.85 0.00 0.00 174.74 174.25 3ibm s VAL 77 N -0.59 1.97 -0.07 -0.90 1.01 -0.79 -0.32 120.40 120.72 3ibm s VAL 77 Ca 0.08 -1.18 0.03 0.00 0.00 0.00 0.00 61.98 60.91 3ibm s VAL 77 Cb -0.09 -1.95 -0.02 0.00 0.00 0.00 0.00 36.38 34.32 3ibm s VAL 77 CO -0.00 0.25 -0.14 -0.69 0.00 0.00 0.00 175.10 174.52 3ibm s VAL 78 N 1.26 3.06 -0.13 2.92 1.01 -0.35 -0.43 120.40 127.73 3ibm s VAL 78 Ca -0.01 -0.71 0.00 0.00 0.00 0.00 0.00 61.98 61.26 3ibm s VAL 78 Cb -0.16 -2.21 0.02 0.00 0.00 0.00 0.00 36.38 34.03 3ibm s VAL 78 CO -0.09 0.58 -0.12 -0.32 0.00 0.00 0.00 175.10 175.15 3ibm s MET 79 N -0.51 2.01 0.00 2.72 1.75 -0.55 -0.91 119.30 123.81 3ibm s MET 79 Ca 0.07 -0.45 -0.30 0.00 -1.25 0.00 0.00 55.69 53.76 3ibm s MET 79 Cb -0.12 -1.90 -0.05 0.00 2.84 0.00 0.00 34.83 35.60 3ibm s MET 79 CO 0.02 -0.24 1.31 0.08 -0.65 0.00 0.00 175.02 175.54 3ibm s VAL 80 N 1.54 3.89 -0.12 10.11 1.01 -0.68 -0.16 120.40 135.99 3ibm s VAL 80 Ca 0.04 1.28 0.03 0.00 0.00 0.00 0.00 61.98 63.33 3ibm s VAL 80 Cb -0.13 -3.82 -0.03 0.00 0.00 0.00 0.00 36.38 32.40 3ibm s VAL 80 CO -0.09 0.02 0.11 1.33 0.00 0.00 0.00 175.10 176.47 3ibm n VAL 81 N 4.49 0.00 -3.75 2.92 0.24 -0.02 -4.06 118.33 118.16 3ibm n VAL 81 Ca 0.12 -0.43 -0.12 0.00 -2.04 0.00 0.00 64.34 61.86 3ibm n VAL 81 Cb 0.45 0.99 -0.12 0.00 -1.47 0.00 0.00 33.84 33.69 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 -1.27 0.32 2.60 7.34 3.52 -0.63 -4.84 118.95 125.99 3ibm s ARG 82 Ca 0.01 0.51 0.00 0.00 -0.13 0.00 0.00 55.73 56.12 3ibm s ARG 82 Cb 0.02 0.07 0.00 0.00 -1.56 0.00 0.00 34.95 33.48 3ibm s ARG 82 CO 0.11 -0.09 0.00 0.41 -0.81 0.00 0.00 175.30 174.92 3ibm n GLY 83 N 3.47 -0.50 3.27 8.12 0.00 -1.25 -0.54 105.19 117.77 3ibm n GLY 83 Ca -0.18 -1.10 -0.28 0.00 0.00 0.00 0.00 46.02 44.46 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 2.04 0.14 1.61 3.76 -1.26 -4.07 115.29 117.51 3ibm s HIS 84 Ca 0.00 -0.39 0.06 0.00 -0.15 0.00 0.00 55.06 54.58 3ibm s HIS 84 Cb 0.00 -1.28 -0.04 0.00 1.11 0.00 0.00 32.58 32.37 3ibm s HIS 84 CO 0.00 0.02 -0.13 0.00 -0.85 0.00 0.00 174.74 173.78 3ibm s ALA 85 N -0.63 1.56 -0.11 -1.40 0.00 -0.26 -1.86 121.76 119.06 3ibm s ALA 85 Ca 0.09 -1.41 0.02 0.00 0.00 0.00 0.00 51.96 50.66 3ibm s ALA 85 Cb -0.09 -0.04 0.01 0.00 0.00 0.00 0.00 23.12 23.01 3ibm s ALA 85 CO 0.00 0.03 -0.16 -1.21 0.00 0.00 0.00 175.76 174.42 3ibm s GLU 86 N -3.17 2.30 -0.18 0.00 2.02 -0.54 0.29 118.70 119.42 3ibm s GLU 86 Ca 0.13 -0.60 -0.06 0.00 0.02 0.00 0.00 54.97 54.47 3ibm s GLU 86 Cb -0.02 -1.92 -0.03 0.00 0.10 0.00 0.00 34.13 32.26 3ibm s GLU 86 CO 0.03 -0.03 0.03 0.54 0.02 0.00 0.00 175.26 175.85 3ibm s VAL 87 N 0.88 4.43 -0.22 2.63 0.11 0.56 -1.00 120.40 127.78 3ibm s VAL 87 Ca -0.08 -0.16 -0.28 0.00 -2.93 0.00 0.00 61.98 58.53 3ibm s VAL 87 Cb -0.15 -2.99 0.00 0.00 -1.53 0.00 0.00 36.38 31.71 3ibm s VAL 87 CO -0.00 0.45 0.98 -0.69 -3.33 0.00 0.00 175.10 172.51 3ibm s VAL 88 N 0.57 4.73 -0.33 2.04 1.01 0.12 -0.57 120.40 127.98 3ibm s VAL 88 Ca 0.01 1.90 0.01 0.00 0.00 0.00 0.00 61.98 63.91 3ibm s VAL 88 Cb -0.13 -4.26 0.10 0.00 0.00 0.00 0.00 36.38 32.09 3ibm s VAL 88 CO 0.02 -0.14 0.08 -0.76 0.00 0.00 0.00 175.10 174.30 3ibm s LEU 89 N 3.00 3.28 0.00 3.92 1.43 1.00 -2.75 118.68 128.56 3ibm s LEU 89 Ca 0.42 -1.88 0.00 0.00 -1.03 0.00 0.00 54.13 51.63 3ibm s LEU 89 Cb -0.15 -1.18 0.00 0.00 0.03 0.00 0.00 46.19 44.89 3ibm s LEU 89 CO 0.07 -0.40 0.00 0.47 0.23 0.00 0.00 176.35 176.73 3ibm n ASP 90 N 4.56 0.00 -1.46 2.29 8.00 -0.57 -1.13 116.55 128.24 3ibm n ASP 90 Ca 0.01 0.00 0.07 0.00 0.71 0.00 0.00 54.79 55.58 3ibm n ASP 90 Cb 0.42 0.00 0.31 0.00 -0.02 0.00 0.00 41.12 41.83 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 6.10 4.33 -4.14 -2.24 5.75 -1.26 -4.90 116.55 120.18 3ibm n ASP 91 Ca 0.00 -2.49 -0.22 0.00 -0.01 0.00 0.00 54.79 52.07 3ibm n ASP 91 Cb 0.00 -0.57 -0.14 0.00 -1.03 0.00 0.00 41.12 39.38 3ibm n ASP 91 CO 0.00 0.00 0.00 -0.13 -0.11 0.00 0.00 177.20 176.96 3ibm s ARG 92 N -2.00 1.12 -0.19 0.11 0.52 -0.29 -4.83 118.95 113.39 3ibm s ARG 92 Ca 0.44 -0.64 -0.02 0.00 -0.52 0.00 0.00 55.73 54.99 3ibm s ARG 92 Cb 0.30 -1.11 -0.00 0.00 0.52 0.00 0.00 34.95 34.65 3ibm s ARG 92 CO 0.18 0.29 -0.09 0.08 0.02 0.00 0.00 175.30 175.78 3ibm s VAL 93 N -0.55 3.02 -0.17 3.52 1.01 -1.26 -0.00 120.40 125.97 3ibm s VAL 93 Ca 0.04 -0.62 0.01 0.00 0.00 0.00 0.00 61.98 61.41 3ibm s VAL 93 Cb -0.07 -2.34 0.02 0.00 0.00 0.00 0.00 36.38 34.00 3ibm s VAL 93 CO 0.00 0.47 -0.20 -1.61 0.00 0.00 0.00 175.10 173.76 3ibm s GLU 94 N 1.22 2.97 0.25 2.72 0.41 0.27 -4.93 118.70 121.60 3ibm s GLU 94 Ca 0.02 -0.82 -0.30 0.00 -0.41 0.00 0.00 54.97 53.46 3ibm s GLU 94 Cb -0.14 -2.53 -0.09 0.00 -1.78 0.00 0.00 34.13 29.59 3ibm s GLU 94 CO -0.04 -0.18 1.15 -1.25 -0.49 0.00 0.00 175.26 174.45 3ibm s PRO 95 N 1.22 4.57 0.06 0.39 0.04 -1.26 -0.33 135.00 139.69 3ibm s PRO 95 Ca 0.03 1.86 0.04 0.00 0.04 0.00 0.00 61.00 62.96 3ibm s PRO 95 Cb -0.13 -3.20 -0.03 0.00 0.04 0.00 0.00 34.50 31.18 3ibm s PRO 95 CO -0.11 0.08 -0.12 -0.51 0.04 0.00 0.00 177.00 176.38 3ibm s LEU 96 N -1.04 2.27 0.12 -3.56 1.43 0.15 -4.95 118.68 113.09 3ibm s LEU 96 Ca 0.48 -0.59 -0.01 0.00 -1.03 0.00 0.00 54.13 52.97 3ibm s LEU 96 Cb -0.33 -0.37 -0.04 0.00 0.03 0.00 0.00 46.19 45.49 3ibm s LEU 96 CO 0.40 -0.13 0.04 0.42 0.23 0.00 0.00 176.35 177.32 3ibm s THR 97 N -1.33 0.12 0.31 5.49 -4.23 -1.26 -1.10 115.64 113.64 3ibm s THR 97 Ca -0.05 -1.89 -0.29 0.00 -1.18 0.00 0.00 61.69 58.28 3ibm s THR 97 Cb -0.10 -1.96 -0.10 0.00 1.34 0.00 0.00 72.50 71.68 3ibm s THR 97 CO 0.01 -0.55 1.40 -2.84 -0.54 0.00 0.00 174.62 172.10 3ibm s PRO 98 N -4.03 4.26 -0.59 3.99 0.02 -1.26 -0.93 135.00 136.47 3ibm s PRO 98 Ca 0.21 2.34 0.03 0.00 0.02 0.00 0.00 61.00 63.60 3ibm s PRO 98 Cb 0.08 -3.06 0.39 0.00 0.02 0.00 0.00 34.50 31.92 3ibm s PRO 98 CO -0.00 -0.36 1.35 1.28 -0.33 0.00 0.00 177.00 178.95 3ibm n LEU 99 N 1.30 5.52 -4.77 -5.54 4.77 -1.26 -4.94 117.00 112.07 3ibm n LEU 99 Ca 0.03 -5.19 -0.40 0.00 -0.03 0.00 0.00 56.01 50.41 3ibm n LEU 99 Cb 0.41 -0.66 0.01 0.00 -2.33 0.00 0.00 43.42 40.85 3ibm n LEU 99 CO 0.61 2.13 1.09 -1.81 -1.33 0.00 0.00 177.39 178.07 3ibm s ASP 100 N -2.82 6.05 -0.05 -1.43 1.01 -0.11 -4.60 116.67 114.73 3ibm s ASP 100 Ca 0.49 2.95 0.03 0.00 0.71 0.00 0.00 52.55 56.73 3ibm s ASP 100 Cb 0.38 -2.66 -0.03 0.00 1.01 0.00 0.00 42.92 41.63 3ibm s ASP 100 CO -0.24 -1.06 -0.12 0.00 0.21 0.00 0.00 175.17 173.96 3ibm s VAL 102 N -0.77 1.19 -0.35 0.00 1.01 -0.09 -0.02 120.40 121.36 3ibm s VAL 102 Ca 0.12 -0.45 -0.18 0.00 0.00 0.00 0.00 61.98 61.47 3ibm s VAL 102 Cb -0.11 -1.12 -0.00 0.00 0.00 0.00 0.00 36.38 35.15 3ibm s VAL 102 CO 0.01 0.38 0.51 -0.47 0.00 0.00 0.00 175.10 175.53 3ibm s TYR 103 N 1.12 3.18 -0.42 5.22 5.04 0.38 -1.21 117.35 130.65 3ibm s TYR 103 Ca -0.05 0.17 -0.17 0.00 -2.44 0.00 0.00 57.07 54.57 3ibm s TYR 103 Cb -0.14 -2.92 0.02 0.00 0.35 0.00 0.00 41.96 39.27 3ibm s TYR 103 CO -0.02 -0.54 0.43 0.42 -1.34 0.00 0.00 175.55 174.50 3ibm s ILE 104 N 2.38 5.10 0.95 3.14 1.01 0.57 -1.58 121.20 132.78 3ibm s ILE 104 Ca 0.18 -0.40 -0.12 0.00 0.00 0.00 0.00 60.65 60.31 3ibm s ILE 104 Cb -0.15 -4.04 0.16 0.00 0.01 0.00 0.00 42.46 38.44 3ibm s ILE 104 CO 0.13 -0.43 1.09 0.00 0.00 0.00 0.00 174.94 175.73 3ibm s ALA 105 N 2.10 1.15 0.31 9.38 0.00 -1.26 -1.65 121.76 131.78 3ibm s ALA 105 Ca 0.11 -0.10 -0.29 0.00 0.00 0.00 0.00 51.96 51.68 3ibm s ALA 105 Cb -0.17 -3.20 -0.11 0.00 0.00 0.00 0.00 23.12 19.64 3ibm s ALA 105 CO 0.13 -2.68 1.51 -2.14 0.00 0.00 0.00 175.76 172.58 3ibm s PRO 106 N -4.86 4.16 0.00 0.00 0.02 -1.26 -2.77 135.00 130.29 3ibm s PRO 106 Ca 0.65 2.50 0.00 0.00 0.02 0.00 0.00 61.00 64.17 3ibm s PRO 106 Cb -0.19 -3.02 0.00 0.00 0.02 0.00 0.00 34.50 31.30 3ibm s PRO 106 CO 0.58 -0.53 0.00 0.72 -0.33 0.00 0.00 177.00 177.44 3ibm n HIS 107 N 1.54 0.00 -2.48 6.54 8.25 0.17 -4.98 115.22 124.26 3ibm n HIS 107 Ca 0.05 0.00 -0.42 0.00 -0.26 0.00 0.00 57.72 57.09 3ibm n HIS 107 Cb 0.39 -1.20 -0.03 0.00 1.12 0.00 0.00 29.99 30.26 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 -1.51 3.36 0.25 -1.41 0.00 -1.11 -4.77 121.76 116.56 3ibm s ALA 108 Ca 0.00 0.80 -0.30 0.00 0.00 0.00 0.00 51.96 52.46 3ibm s ALA 108 Cb 0.00 -3.41 -0.11 0.00 0.00 0.00 0.00 23.12 19.61 3ibm s ALA 108 CO 0.00 -0.35 1.53 -1.58 0.00 0.00 0.00 175.76 175.36 3ibm s TRP 109 N 0.66 2.93 0.01 0.00 0.52 -1.26 -4.54 118.94 117.27 3ibm s TRP 109 Ca 0.55 0.84 -0.09 0.00 0.02 0.00 0.00 56.10 57.42 3ibm s TRP 109 Cb -0.28 -3.94 0.01 0.00 -1.15 0.00 0.00 33.47 28.10 3ibm s TRP 109 CO 0.31 -3.19 0.18 -3.38 0.02 0.00 0.00 176.95 170.89 3ibm s HIS 110 N 0.26 0.00 -0.27 -1.98 -3.43 -0.40 -1.51 115.29 107.95 3ibm s HIS 110 Ca 0.63 -0.09 -0.19 0.00 -0.80 0.00 0.00 55.06 54.61 3ibm s HIS 110 Cb -0.45 -0.02 0.08 0.00 -1.43 0.00 0.00 32.58 30.76 3ibm s HIS 110 CO 0.42 -0.34 0.69 -1.14 -2.00 0.00 0.00 174.74 172.37 3ibm s GLN 111 N -1.63 0.75 -0.13 -0.38 0.74 -1.11 -2.26 119.66 115.65 3ibm s GLN 111 Ca -0.13 1.13 -0.02 0.00 0.05 0.00 0.00 55.36 56.39 3ibm s GLN 111 Cb -0.06 0.23 -0.03 0.00 1.10 0.00 0.00 33.01 34.26 3ibm s GLN 111 CO 0.01 -0.13 -0.04 0.42 -0.55 0.00 0.00 175.29 175.00 3ibm s ILE 112 N 1.17 3.87 -0.06 -2.34 1.01 -1.26 -0.70 121.20 122.89 3ibm s ILE 112 Ca -0.06 -0.38 0.05 0.00 0.00 0.00 0.00 60.65 60.26 3ibm s ILE 112 Cb -0.05 -2.66 -0.01 0.00 0.01 0.00 0.00 42.46 39.75 3ibm s ILE 112 CO -0.12 0.53 -0.23 -1.00 0.00 0.00 0.00 174.94 174.12 3ibm s HIS 113 N -0.05 2.50 -0.47 3.97 3.76 -0.17 -1.07 115.29 123.77 3ibm s HIS 113 Ca 0.01 -0.63 -0.26 0.00 -0.15 0.00 0.00 55.06 54.04 3ibm s HIS 113 Cb -0.13 -1.62 0.03 0.00 1.11 0.00 0.00 32.58 31.97 3ibm s HIS 113 CO 0.03 -0.15 0.96 0.00 -0.85 0.00 0.00 174.74 174.73 3ibm s ALA 114 N -0.21 3.21 -1.28 -1.40 0.00 -0.22 -1.47 121.76 120.40 3ibm s ALA 114 Ca -0.02 -0.77 0.12 0.00 0.00 0.00 0.00 51.96 51.29 3ibm s ALA 114 Cb -0.13 -3.69 0.18 0.00 0.00 0.00 0.00 23.12 19.48 3ibm s ALA 114 CO 0.03 -2.12 1.03 0.25 0.00 0.00 0.00 175.76 174.95 3ibm n THR 115 N 6.49 0.39 -1.58 0.00 -2.24 -0.78 -0.70 114.28 115.86 3ibm n THR 115 Ca 0.07 -0.70 -0.30 0.00 -2.27 0.00 0.00 64.05 60.86 3ibm n THR 115 Cb 0.49 0.95 0.10 0.00 -2.10 0.00 0.00 70.33 69.77 3ibm n THR 115 CO 0.00 0.00 0.00 -0.83 -0.57 0.00 0.00 175.07 173.67 3ibm s GLY 116 N -0.99 1.61 -0.05 3.38 0.00 -1.25 -4.95 107.32 105.07 3ibm s GLY 116 Ca 0.18 -0.30 -0.21 0.00 0.00 0.00 0.00 44.72 44.39 3ibm s GLY 116 CO 0.15 0.16 0.87 0.00 0.00 0.00 0.00 173.10 174.28 3ibm h ALA 117 N -1.14 -0.21 0.00 3.20 0.00 -1.97 -3.42 119.26 115.71 3ibm h ALA 117 Ca -0.48 -0.23 0.00 0.00 0.00 0.00 0.00 54.91 54.21 3ibm h ALA 117 Cb 1.28 0.08 0.00 0.00 0.00 0.00 0.00 17.79 19.16 3ibm h ALA 117 CO 0.60 -0.30 -0.61 0.09 0.00 0.00 0.00 179.25 179.04 3ibm n ASN 118 N -4.92 3.04 -4.68 0.00 4.13 -1.26 -4.91 115.26 106.66 3ibm n ASN 118 Ca -0.08 0.00 -0.42 0.00 1.68 0.00 0.00 54.58 55.77 3ibm n ASN 118 Cb 0.26 0.39 -0.03 0.00 -1.54 0.00 0.00 39.78 38.86 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 -1.49 4.35 0.62 3.52 2.56 -1.26 -4.84 118.70 122.15 3ibm s GLU 119 Ca 0.00 1.15 -0.19 0.00 0.00 0.00 0.00 54.97 55.93 3ibm s GLU 119 Cb 0.00 -3.56 -0.02 0.00 2.00 0.00 0.00 34.13 32.55 3ibm s GLU 119 CO 0.00 -0.31 1.27 -2.14 -0.56 0.00 0.00 175.26 173.53 3ibm s PRO 120 N 2.04 2.77 0.08 4.30 0.02 -1.26 -4.52 135.00 138.43 3ibm s PRO 120 Ca 0.42 2.01 -0.30 0.00 0.02 0.00 0.00 61.00 63.15 3ibm s PRO 120 Cb -0.17 -1.93 -0.05 0.00 0.02 0.00 0.00 34.50 32.36 3ibm s PRO 120 CO 0.14 -1.41 1.08 -1.17 -0.33 0.00 0.00 177.00 175.32 3ibm s LEU 121 N -4.15 4.42 -0.03 -5.54 2.96 0.19 -3.75 118.68 112.78 3ibm s LEU 121 Ca 0.79 1.91 0.04 0.00 -0.22 0.00 0.00 54.13 56.66 3ibm s LEU 121 Cb -0.36 -3.58 -0.01 0.00 0.50 0.00 0.00 46.19 42.74 3ibm s LEU 121 CO 0.39 -0.30 -0.16 -0.83 -1.32 0.00 0.00 176.35 174.13 3ibm s GLY 122 N 0.61 0.84 -0.06 7.98 0.00 0.30 -0.59 107.32 116.39 3ibm s GLY 122 Ca 0.53 -0.65 -0.11 0.00 0.00 0.00 0.00 44.72 44.50 3ibm s GLY 122 CO 0.30 -0.39 0.26 -0.11 0.00 0.00 0.00 173.10 173.17 3ibm s PHE 123 N -0.07 -0.22 0.27 1.90 -0.12 -0.19 -0.84 117.98 118.72 3ibm s PHE 123 Ca -0.01 0.48 -0.30 0.00 -0.05 0.00 0.00 56.93 57.06 3ibm s PHE 123 Cb -0.10 0.08 -0.09 0.00 -0.63 0.00 0.00 43.02 42.28 3ibm s PHE 123 CO 0.01 -0.23 1.08 -1.17 -0.05 0.00 0.00 175.22 174.86 3ibm s LEU 124 N -0.47 4.56 -0.10 -1.99 2.96 0.77 -0.82 118.68 123.59 3ibm s LEU 124 Ca -0.06 2.22 -0.01 0.00 -0.22 0.00 0.00 54.13 56.06 3ibm s LEU 124 Cb -0.04 -3.62 0.03 0.00 0.50 0.00 0.00 46.19 43.06 3ibm s LEU 124 CO 0.02 -0.11 -0.05 0.00 -1.32 0.00 0.00 176.35 174.88 3ibm s ILE 126 N 1.79 3.52 0.10 0.00 1.01 0.43 -1.43 121.20 126.62 3ibm s ILE 126 Ca 0.05 -0.49 0.01 0.00 0.00 0.00 0.00 60.65 60.22 3ibm s ILE 126 Cb -0.12 -2.53 -0.04 0.00 0.01 0.00 0.00 42.46 39.77 3ibm s ILE 126 CO -0.07 0.49 -0.05 0.68 0.00 0.00 0.00 174.94 176.00 3ibm s VAL 127 N 0.51 0.57 0.44 2.92 -7.23 -0.88 -1.89 120.40 114.84 3ibm s VAL 127 Ca -0.05 -1.92 -0.26 0.00 -1.81 0.00 0.00 61.98 57.94 3ibm s VAL 127 Cb -0.15 -1.71 -0.09 0.00 0.56 0.00 0.00 36.38 34.99 3ibm s VAL 127 CO 0.03 -0.84 1.45 -1.81 -0.31 0.00 0.00 175.10 173.63 3ibm s ASP 128 N -3.03 5.92 0.23 4.85 1.01 -1.26 -0.30 116.67 124.09 3ibm s ASP 128 Ca 0.13 2.97 -0.07 0.00 0.71 0.00 0.00 52.55 56.29 3ibm s ASP 128 Cb 0.06 -2.66 0.21 0.00 1.01 0.00 0.00 42.92 41.54 3ibm s ASP 128 CO -0.05 -1.15 1.84 0.28 0.21 0.00 0.00 175.17 176.31 3ibm h SER 129 N 2.42 1.12 -3.63 0.27 0.02 -1.07 -3.38 113.55 109.29 3ibm h SER 129 Ca -0.51 -0.11 -0.69 0.00 -0.84 0.00 0.00 61.79 59.63 3ibm h SER 129 Cb 1.26 -0.29 -0.21 0.00 0.14 0.00 0.00 62.40 63.31 3ibm h SER 129 CO 0.62 0.92 -0.48 -1.81 -1.14 0.00 0.00 176.83 174.93 3ibm s ASP 130 N -6.27 5.96 0.03 3.07 -0.00 -1.26 -4.99 116.67 113.21 3ibm s ASP 130 Ca -0.13 -0.63 -0.11 0.00 -0.00 0.00 0.00 52.55 51.68 3ibm s ASP 130 Cb 0.17 -2.11 0.01 0.00 -0.00 0.00 0.00 42.92 40.99 3ibm s ASP 130 CO 0.83 -0.30 0.24 0.00 -0.00 0.00 0.00 175.17 175.94 3ibm s ARG 131 N 1.68 0.70 0.84 8.23 1.70 -1.26 -5.03 118.95 125.80 3ibm s ARG 131 Ca 0.05 -0.49 -0.11 0.00 -0.47 0.00 0.00 55.73 54.71 3ibm s ARG 131 Cb -0.18 0.30 0.14 0.00 -0.57 0.00 0.00 34.95 34.63 3ibm s ARG 131 CO 0.09 -0.20 1.17 0.16 -1.08 0.00 0.00 175.30 175.44 3ibm s ASP 132 N -1.87 3.94 0.30 -2.89 -4.77 -1.26 -5.06 116.67 105.05 3ibm s ASP 132 Ca -0.08 0.28 -0.16 0.00 -3.30 0.00 0.00 52.55 49.30 3ibm s ASP 132 Cb -0.02 -0.59 -0.09 0.00 -1.09 0.00 0.00 42.92 41.12 3ibm s ASP 132 CO -0.02 -2.19 0.73 -0.13 0.70 0.00 0.00 175.17 174.26 3ibm s ARG 133 N -5.56 4.05 0.55 2.11 1.81 -1.26 -4.87 118.95 115.78 3ibm s ARG 133 Ca 0.68 0.70 -0.20 0.00 -1.72 0.00 0.00 55.73 55.18 3ibm s ARG 133 Cb -0.07 -2.54 -0.05 0.00 -0.45 0.00 0.00 34.95 31.85 3ibm s ARG 133 CO 0.49 0.21 1.23 -2.14 -0.68 0.00 0.00 175.30 174.41 3ibm s PRO 134 N -2.75 3.22 -0.09 3.54 0.02 -1.26 -4.72 135.00 132.95 3ibm s PRO 134 Ca 0.51 1.90 0.04 0.00 0.02 0.00 0.00 61.00 63.47 3ibm s PRO 134 Cb -0.12 -2.12 -0.01 0.00 0.02 0.00 0.00 34.50 32.27 3ibm s PRO 134 CO 0.18 -1.02 -0.22 -1.14 -0.33 0.00 0.00 177.00 174.47 3ibm s GLN 135 N -3.08 2.95 0.28 5.54 0.74 0.19 -4.95 119.66 121.34 3ibm s GLN 135 Ca 0.73 -0.84 -0.12 0.00 0.05 0.00 0.00 55.36 55.18 3ibm s GLN 135 Cb -0.32 -2.33 -0.08 0.00 1.10 0.00 0.00 33.01 31.38 3ibm s GLN 135 CO 0.36 0.27 0.65 1.03 -0.55 0.00 0.00 175.29 177.05 3ibm s ARG 136 N 0.15 3.89 0.45 1.67 1.81 -1.26 -1.16 118.95 124.49 3ibm s ARG 136 Ca -0.12 0.46 -0.22 0.00 -1.72 0.00 0.00 55.73 54.13 3ibm s ARG 136 Cb -0.16 -2.53 -0.08 0.00 -0.45 0.00 0.00 34.95 31.73 3ibm s ARG 136 CO 0.06 0.22 1.08 -1.25 -0.68 0.00 0.00 175.30 174.74 3ibm s PRO 137 N -2.96 3.87 0.06 3.54 0.04 -1.26 -4.96 135.00 133.33 3ibm s PRO 137 Ca 0.51 1.55 0.01 0.00 0.04 0.00 0.00 61.00 63.10 3ibm s PRO 137 Cb -0.11 -2.33 0.01 0.00 0.04 0.00 0.00 34.50 32.12 3ibm s PRO 137 CO 0.20 -0.40 0.08 -0.40 0.04 0.00 0.00 177.00 176.52 3ibm n ASP 138 N -0.55 0.30 -0.29 6.66 5.68 -1.26 -4.89 116.55 122.20 3ibm n ASP 138 Ca 0.07 -1.17 -0.05 0.00 -0.50 0.00 0.00 54.79 53.15 3ibm n ASP 138 Cb 0.50 -0.04 0.07 0.00 -1.14 0.00 0.00 41.12 40.51 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 0.48 1.00 -0.17 2.12 0.00 -1.98 0.84 119.26 121.55 3ibm h ALA 139 Ca -0.03 -0.08 -0.20 0.00 0.00 0.00 0.00 54.91 54.60 3ibm h ALA 139 Cb 0.13 -0.32 0.00 0.00 0.00 0.00 0.00 17.79 17.61 3ibm h ALA 139 CO 0.04 0.46 -0.68 -0.44 0.00 0.00 0.00 179.25 178.63 3ibm h ASP 140 N 1.08 0.80 -0.44 0.00 3.32 -1.98 0.16 116.42 119.36 3ibm h ASP 140 Ca 0.28 -0.49 0.04 0.00 0.02 0.00 0.00 57.03 56.89 3ibm h ASP 140 Cb -0.05 -0.23 -0.04 0.00 0.22 0.00 0.00 39.33 39.22 3ibm h ASP 140 CO -0.05 1.26 0.20 0.44 -1.72 0.00 0.00 179.24 179.37 3ibm h ASP 141 N 0.50 0.26 -0.15 6.45 3.32 -1.85 -1.28 116.42 123.66 3ibm h ASP 141 Ca -0.02 0.03 -0.03 0.00 0.02 0.00 0.00 57.03 57.03 3ibm h ASP 141 Cb 1.28 -0.01 -0.01 0.00 0.22 0.00 0.00 39.33 40.82 3ibm h ASP 141 CO 0.14 0.19 -0.01 -0.07 -1.72 0.00 0.00 179.24 177.76 3ibm h LEU 142 N 0.40 0.26 -0.48 1.55 3.38 -0.74 -2.23 115.31 117.45 3ibm h LEU 142 Ca 0.20 -0.33 0.01 0.00 0.09 0.00 0.00 57.88 57.85 3ibm h LEU 142 Cb 0.14 -0.07 -0.03 0.00 0.09 0.00 0.00 40.66 40.80 3ibm h LEU 142 CO -0.17 0.53 0.31 0.00 0.09 0.00 0.00 178.44 179.20 3ibm h ALA 143 N 0.75 0.61 -0.34 1.53 0.00 -0.89 -0.50 119.26 120.41 3ibm h ALA 143 Ca 0.04 -0.03 -0.00 0.00 0.00 0.00 0.00 54.91 54.92 3ibm h ALA 143 Cb 0.40 -0.18 -0.02 0.00 0.00 0.00 0.00 17.79 17.99 3ibm h ALA 143 CO 0.01 0.04 0.20 0.00 0.00 0.00 0.00 179.25 179.49 3ibm h ARG 144 N 0.63 0.47 0.00 0.00 3.08 -1.26 -3.05 114.38 114.26 3ibm h ARG 144 Ca 0.18 -0.05 -0.05 0.00 0.07 0.00 0.00 59.98 60.13 3ibm h ARG 144 Cb -0.05 -0.10 -0.01 0.00 0.08 0.00 0.00 29.97 29.90 3ibm h ARG 144 CO -0.05 0.38 -0.25 0.00 -1.07 0.00 0.00 179.97 178.97 3ibm h MET 145 N 0.44 0.00 -0.03 0.04 -0.00 -1.18 -2.94 114.93 111.25 3ibm h MET 145 Ca 0.12 0.00 0.00 0.00 -0.00 0.00 0.00 59.70 59.82 3ibm h MET 145 Cb 0.03 0.00 0.00 0.00 -0.00 0.00 0.00 31.60 31.63 3ibm h MET 145 CO -0.02 0.25 0.00 0.00 -0.00 0.00 0.00 176.91 177.14 3ibm h ALA 147 N 4.01 1.00 -2.75 0.00 0.00 -1.41 -3.40 119.26 116.72 3ibm h ALA 147 Ca 0.00 0.00 -0.59 0.00 0.00 0.00 0.00 54.91 54.32 3ibm h ALA 147 Cb 0.21 0.00 -0.10 0.00 0.00 0.00 0.00 17.79 17.90 3ibm h ALA 147 CO 0.00 0.00 -0.06 0.34 0.00 0.00 0.00 179.25 179.53 3ibm s ASP 148 N -5.33 6.58 0.28 0.00 2.15 -1.20 -5.00 116.67 114.15 3ibm s ASP 148 Ca -0.02 0.70 0.02 0.00 0.43 0.00 0.00 52.55 53.69 3ibm s ASP 148 Cb 0.11 -2.29 0.42 0.00 -0.30 0.00 0.00 42.92 40.85 3ibm s ASP 148 CO 0.46 -0.15 1.73 1.55 -0.17 0.00 0.00 175.17 178.60 3ibm h PRO 149 N 7.32 0.49 -0.46 4.34 0.13 -1.90 -1.72 132.00 140.20 3ibm h PRO 149 Ca -0.35 -0.18 -0.12 0.00 -0.87 0.00 0.00 66.00 64.48 3ibm h PRO 149 Cb 1.16 -0.03 -0.01 0.00 0.13 0.00 0.00 31.00 32.24 3ibm h PRO 149 CO 0.74 0.69 -0.19 0.00 -0.23 0.00 0.00 178.00 179.02 3ibm h ALA 150 N 1.31 0.65 -0.25 -0.56 0.00 -1.94 -2.04 119.26 116.43 3ibm h ALA 150 Ca 0.06 -0.38 -0.05 0.00 0.00 0.00 0.00 54.91 54.55 3ibm h ALA 150 Cb 0.65 -0.16 -0.01 0.00 0.00 0.00 0.00 17.79 18.28 3ibm h ALA 150 CO 0.05 0.61 -0.06 0.28 0.00 0.00 0.00 179.25 180.13 3ibm h VAL 151 N 0.79 1.28 -0.74 0.00 2.07 -1.84 -2.51 116.25 115.30 3ibm h VAL 151 Ca 0.11 -1.06 0.05 0.00 0.82 0.00 0.00 66.70 66.62 3ibm h VAL 151 Cb 0.76 1.48 -0.04 0.00 -1.52 0.00 0.00 31.29 31.96 3ibm h VAL 151 CO 0.06 0.33 0.49 0.00 0.02 0.00 0.00 177.57 178.47 3ibm h ALA 152 N 0.76 1.63 -0.03 1.67 0.00 -1.30 -0.97 119.26 121.03 3ibm h ALA 152 Ca 0.06 -0.03 -0.17 0.00 0.00 0.00 0.00 54.91 54.78 3ibm h ALA 152 Cb 0.52 -0.22 -0.01 0.00 0.00 0.00 0.00 17.79 18.08 3ibm h ALA 152 CO 0.02 0.27 -0.74 -0.09 0.00 0.00 0.00 179.25 178.71 3ibm h ARG 153 N 0.83 0.19 0.10 0.00 9.65 -1.24 -3.36 114.38 120.55 3ibm h ARG 153 Ca 0.31 -0.16 -0.36 0.00 -1.10 0.00 0.00 59.98 58.66 3ibm h ARG 153 Cb 0.17 0.04 -0.03 0.00 -1.39 0.00 0.00 29.97 28.76 3ibm h ARG 153 CO -0.10 0.84 -2.03 -2.13 2.80 0.00 0.00 179.97 179.35 3ibm n ARG 154 N -3.75 0.73 -1.77 0.20 3.00 -0.96 -4.77 116.66 109.34 3ibm n ARG 154 Ca -0.03 0.26 -0.39 0.00 -0.00 0.00 0.00 57.85 57.69 3ibm n ARG 154 Cb 0.71 -1.68 0.03 0.00 0.00 0.00 0.00 32.46 31.52 3ibm n ARG 154 CO 0.00 0.00 0.00 0.96 0.00 0.00 0.00 177.63 178.59 3ibm s ILE 155 N -2.54 2.03 -0.12 5.15 -4.36 -0.40 -5.01 121.20 115.94 3ibm s ILE 155 Ca -0.25 0.03 -0.01 0.00 -0.26 0.00 0.00 60.65 60.16 3ibm s ILE 155 Cb 0.07 -3.01 0.03 0.00 1.25 0.00 0.00 42.46 40.80 3ibm s ILE 155 CO 0.74 0.00 -0.05 -0.13 0.24 0.00 0.00 174.94 175.74 3ibm s ARG 156 N -2.65 1.26 0.40 0.37 1.81 -1.26 -4.68 118.95 114.20 3ibm s ARG 156 Ca 0.66 -0.26 0.02 0.00 -1.72 0.00 0.00 55.73 54.42 3ibm s ARG 156 Cb -0.43 -1.61 -0.01 0.00 -0.45 0.00 0.00 34.95 32.46 3ibm s ARG 156 CO 0.53 -0.34 0.06 0.25 -0.68 0.00 0.00 175.30 175.12 3ibm n THR 157 N 4.97 0.00 0.16 0.02 -2.24 -0.71 -4.60 114.28 111.88 3ibm n THR 157 Ca -0.11 -2.06 0.03 0.00 -2.27 0.00 0.00 64.05 59.64 3ibm n THR 157 Cb 0.49 0.57 0.16 0.00 -2.10 0.00 0.00 70.33 69.45 3ibm n THR 157 CO 0.00 0.00 0.00 1.05 -0.57 0.00 0.00 175.07 175.55 3ibm h GLU 158 N 0.00 0.00 0.00 -0.78 4.11 -2.03 -3.13 114.58 112.74 3ibm h GLU 158 Ca -0.32 0.00 0.00 0.00 0.07 0.00 0.00 59.36 59.11 3ibm h GLU 158 Cb 1.08 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.33 3ibm h GLU 158 CO 0.52 0.49 -0.79 0.41 0.07 0.00 0.00 179.01 179.71 3ibm n GLY 159 N 0.77 -1.11 2.98 1.06 0.00 -1.26 -4.82 105.19 102.81 3ibm n GLY 159 Ca 0.01 -0.49 -0.31 0.00 0.00 0.00 0.00 46.02 45.23 3ibm n GLY 159 CO 0.00 0.00 0.00 -1.58 0.00 0.00 0.00 173.32 171.74 3ibm s HIS 160 N -3.00 2.58 0.12 1.61 5.65 -1.18 -5.09 115.29 115.97 3ibm s HIS 160 Ca 0.09 -1.82 0.01 0.00 0.25 0.00 0.00 55.06 53.59 3ibm s HIS 160 Cb 0.17 -1.67 -0.00 0.00 -1.18 0.00 0.00 32.58 29.89 3ibm s HIS 160 CO 0.80 -0.79 0.03 -2.39 -0.65 0.00 0.00 174.74 171.74 3ibm n HIS 161 N 4.63 0.13 -1.59 3.88 1.44 -1.26 -1.74 115.22 120.71 3ibm n HIS 161 Ca -0.13 -0.69 -0.39 0.00 -2.01 0.00 0.00 57.72 54.50 3ibm n HIS 161 Cb 0.44 -0.03 0.04 0.00 0.12 0.00 0.00 29.99 30.56 3ibm n HIS 161 CO 0.00 0.00 0.00 -2.39 -2.81 0.00 0.00 176.34 171.14 3ibm n HIS 162 N -0.28 0.67 -0.73 -1.40 1.44 -1.26 -5.04 115.22 108.62 3ibm n HIS 162 Ca -0.03 0.47 0.00 0.00 -2.01 0.00 0.00 57.72 56.15 3ibm n HIS 162 Cb 0.17 -2.13 0.00 0.00 0.12 0.00 0.00 29.99 28.14 3ibm n HIS 162 CO 0.00 0.00 0.00 -2.39 -2.81 0.00 0.00 176.34 171.14