#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kk4 s ASN -1 N 0.00 -0.04 -1.14 6.43 2.20 -1.26 -5.08 114.94 116.05 3kk4 s ASN -1 Ca 0.00 -1.05 -0.24 0.00 -0.94 0.00 0.00 52.86 50.63 3kk4 s ASN -1 Cb 0.00 0.83 -0.12 0.00 -2.00 0.00 0.00 41.25 39.96 3kk4 s ASN -1 CO 0.00 -1.63 1.99 0.00 -2.94 0.00 0.00 177.10 174.52 3kk4 s ALA 0 N -2.60 1.46 0.00 3.54 0.00 -1.26 -4.66 121.76 118.24 3kk4 s ALA 0 Ca 0.15 -1.94 0.00 0.00 0.00 0.00 0.00 51.96 50.16 3kk4 s ALA 0 Cb -0.05 -4.68 0.00 0.00 0.00 0.00 0.00 23.12 18.39 3kk4 s ALA 0 CO 0.11 -5.62 0.00 0.39 0.00 0.00 0.00 175.76 170.63 3kk4 n GLU 3 N 8.29 0.00 -0.06 0.00 -0.58 -1.26 -4.61 120.64 122.42 3kk4 n GLU 3 Ca 0.44 0.00 -0.11 0.00 -0.42 0.00 0.00 57.16 57.07 3kk4 n GLU 3 Cb 0.47 0.00 -0.04 0.00 -0.57 0.00 0.00 31.44 31.29 3kk4 n GLU 3 CO 0.00 0.00 0.00 0.82 -0.48 0.00 0.00 177.13 177.47 3kk4 h ILE 4 N 0.00 1.17 0.14 -3.67 2.04 -1.95 -2.98 117.51 112.26 3kk4 h ILE 4 Ca 0.00 -0.54 -0.32 0.00 1.00 0.00 0.00 64.86 65.00 3kk4 h ILE 4 Cb 0.00 1.13 -0.00 0.00 -0.74 0.00 0.00 36.82 37.21 3kk4 h ILE 4 CO 0.00 0.17 -1.61 -0.26 0.00 0.00 0.00 178.15 176.45 3kk4 h PHE 5 N 0.19 0.52 -0.03 1.37 -1.00 -1.96 -3.33 116.94 112.69 3kk4 h PHE 5 Ca 0.07 -0.38 -0.12 0.00 2.81 0.00 0.00 57.97 60.35 3kk4 h PHE 5 Cb 0.20 -0.02 -0.01 0.00 3.61 0.00 0.00 35.95 39.72 3kk4 h PHE 5 CO -0.01 1.47 -0.54 0.82 -1.61 0.00 0.00 178.31 178.44 3kk4 h ILE 6 N 0.08 1.38 -0.54 -0.55 1.08 -1.96 -3.26 117.51 113.74 3kk4 h ILE 6 Ca -0.28 -1.85 -0.32 0.00 -0.39 0.00 0.00 64.86 62.02 3kk4 h ILE 6 Cb 2.04 1.96 -0.12 0.00 -3.07 0.00 0.00 36.82 37.63 3kk4 h ILE 6 CO 0.16 0.54 0.25 0.54 -0.69 0.00 0.00 178.15 178.95 3kk4 n ARG 7 N -3.91 1.91 -2.03 2.37 1.74 -1.12 -4.90 116.66 110.72 3kk4 n ARG 7 Ca -0.02 -1.54 -0.35 0.00 -0.77 0.00 0.00 57.85 55.18 3kk4 n ARG 7 Cb 0.56 -1.75 0.03 0.00 -1.02 0.00 0.00 32.46 30.28 3kk4 n ARG 7 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 3kk4 s ALA 8 N -1.19 2.56 0.21 7.54 0.00 -1.23 -4.99 121.76 124.65 3kk4 s ALA 8 Ca 0.40 0.86 -0.32 0.00 0.00 0.00 0.00 51.96 52.90 3kk4 s ALA 8 Cb 0.27 -3.40 -0.13 0.00 0.00 0.00 0.00 23.12 19.86 3kk4 s ALA 8 CO -0.07 -1.08 1.61 -1.71 0.00 0.00 0.00 175.76 174.51 3kk4 n ASN 9 N -1.69 3.51 -0.10 0.00 2.85 -1.26 -4.91 115.26 113.65 3kk4 n ASN 9 Ca 0.12 1.09 -0.10 0.00 -0.11 0.00 0.00 54.58 55.58 3kk4 n ASN 9 Cb 0.51 -1.51 -0.03 0.00 1.24 0.00 0.00 39.78 39.99 3kk4 n ASN 9 CO 0.00 0.00 0.00 -0.61 -2.11 0.00 0.00 177.26 174.54 3kk4 h GLN 10 N 5.82 0.50 0.00 1.20 4.15 -1.96 -1.92 115.11 122.91 3kk4 h GLN 10 Ca -0.45 -0.13 0.00 0.00 0.77 0.00 0.00 58.65 58.84 3kk4 h GLN 10 Cb 1.23 -0.06 0.00 0.00 0.21 0.00 0.00 27.48 28.86 3kk4 h GLN 10 CO 0.88 0.60 0.00 0.00 -1.93 0.00 0.00 178.83 178.38 3kk4 h ARG 11 N 0.33 0.00 0.00 1.69 2.47 -1.96 -3.08 114.38 113.83 3kk4 h ARG 11 Ca 0.09 0.00 -0.02 0.00 -1.26 0.00 0.00 59.98 58.79 3kk4 h ARG 11 Cb 0.34 0.00 -0.00 0.00 -1.65 0.00 0.00 29.97 28.66 3kk4 h ARG 11 CO 0.01 0.00 -0.09 0.66 0.56 0.00 0.00 179.97 181.10 3kk4 h SER 12 N 0.00 0.00 -0.43 7.04 4.64 -1.73 -1.29 113.55 121.79 3kk4 h SER 12 Ca 0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 3kk4 h SER 12 Cb 0.24 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.33 3kk4 h SER 12 CO 0.00 0.09 0.00 0.00 -0.87 0.00 0.00 176.83 176.05 3kk4 n TYR 13 N -4.01 0.86 -2.79 4.77 0.18 -1.16 -1.04 117.16 113.97 3kk4 n TYR 13 Ca -0.02 -0.62 -0.37 0.00 1.88 0.00 0.00 57.90 58.77 3kk4 n TYR 13 Cb 0.18 -0.14 -0.06 0.00 -0.38 0.00 0.00 39.34 38.93 3kk4 n TYR 13 CO 0.00 0.00 0.00 -1.54 -2.08 0.00 0.00 176.86 173.24 3kk4 s SER 14 N -1.20 7.32 -0.02 9.48 1.04 -0.48 -4.85 113.70 124.98 3kk4 s SER 14 Ca 0.36 1.83 -0.22 0.00 0.48 0.00 0.00 55.95 58.40 3kk4 s SER 14 Cb 0.23 -2.58 -0.05 0.00 0.10 0.00 0.00 66.02 63.73 3kk4 s SER 14 CO 0.18 -0.08 0.64 -0.69 0.98 0.00 0.00 173.24 174.26 3kk4 s VAL 15 N -1.65 4.94 -0.20 5.02 1.01 -1.26 -1.11 120.40 127.16 3kk4 s VAL 15 Ca 0.51 1.34 0.01 0.00 0.00 0.00 0.00 61.98 63.84 3kk4 s VAL 15 Cb -0.18 -3.98 0.03 0.00 0.00 0.00 0.00 36.38 32.25 3kk4 s VAL 15 CO 0.23 0.36 -0.16 -1.10 0.00 0.00 0.00 175.10 174.43 3kk4 s GLN 16 N 0.15 2.61 -0.16 2.72 -1.52 0.59 -4.92 119.66 119.13 3kk4 s GLN 16 Ca 0.33 -0.92 -0.29 0.00 -1.95 0.00 0.00 55.36 52.54 3kk4 s GLN 16 Cb -0.18 -2.57 -0.00 0.00 -0.22 0.00 0.00 33.01 30.03 3kk4 s GLN 16 CO 0.18 -0.33 1.00 0.00 -0.25 0.00 0.00 175.29 175.89 3kk4 s ALA 17 N 1.28 3.52 0.32 6.09 0.00 -1.26 -2.77 121.76 128.95 3kk4 s ALA 17 Ca 0.01 0.26 0.09 0.00 0.00 0.00 0.00 51.96 52.32 3kk4 s ALA 17 Cb -0.15 -3.45 -0.06 0.00 0.00 0.00 0.00 23.12 19.46 3kk4 s ALA 17 CO -0.10 -0.77 -0.09 1.03 0.00 0.00 0.00 175.76 175.82 3kk4 s ARG 18 N 2.46 1.75 0.17 0.00 0.52 0.14 -5.00 118.95 118.99 3kk4 s ARG 18 Ca 0.45 -1.89 0.03 0.00 -0.52 0.00 0.00 55.73 53.81 3kk4 s ARG 18 Cb -0.17 -1.58 -0.05 0.00 0.52 0.00 0.00 34.95 33.68 3kk4 s ARG 18 CO 0.13 0.13 -0.06 -1.54 0.02 0.00 0.00 175.30 173.98 3kk4 s SER 19 N -3.56 1.63 0.20 0.23 1.04 -1.26 -0.78 113.70 111.19 3kk4 s SER 19 Ca 0.32 -1.09 -0.21 0.00 0.48 0.00 0.00 55.95 55.45 3kk4 s SER 19 Cb 0.02 0.03 0.04 0.00 0.10 0.00 0.00 66.02 66.22 3kk4 s SER 19 CO 0.15 -0.43 0.60 -1.48 0.98 0.00 0.00 173.24 173.06 3kk4 s LEU 20 N -3.19 -0.27 -0.19 2.42 2.34 -0.68 -4.99 118.68 114.11 3kk4 s LEU 20 Ca 0.20 -0.29 -0.14 0.00 0.06 0.00 0.00 54.13 53.96 3kk4 s LEU 20 Cb 0.04 2.46 -0.04 0.00 -0.56 0.00 0.00 46.19 48.09 3kk4 s LEU 20 CO 0.03 -1.08 0.29 -0.13 -1.06 0.00 0.00 176.35 174.40 3kk4 s ARG 21 N -3.83 4.19 -0.20 1.48 0.52 -1.26 -0.84 118.95 119.00 3kk4 s ARG 21 Ca 0.06 0.04 -0.04 0.00 -0.52 0.00 0.00 55.73 55.27 3kk4 s ARG 21 Cb -0.02 -3.49 -0.02 0.00 0.52 0.00 0.00 34.95 31.94 3kk4 s ARG 21 CO -0.05 0.10 -0.03 -0.51 0.02 0.00 0.00 175.30 174.83 3kk4 s LEU 22 N 0.90 3.07 -1.09 2.53 1.43 0.05 -4.46 118.68 121.11 3kk4 s LEU 22 Ca 0.15 -0.29 -0.01 0.00 -1.03 0.00 0.00 54.13 52.95 3kk4 s LEU 22 Cb -0.14 -1.78 0.01 0.00 0.03 0.00 0.00 46.19 44.31 3kk4 s LEU 22 CO 0.05 0.03 0.05 1.41 0.23 0.00 0.00 176.35 178.12 3kk4 n HIS 23 N 4.44 -1.45 -0.65 0.29 8.25 -1.26 0.06 115.22 124.91 3kk4 n HIS 23 Ca -0.18 0.04 0.00 0.00 -0.26 0.00 0.00 57.72 57.33 3kk4 n HIS 23 Cb 0.51 -2.81 0.00 0.00 1.12 0.00 0.00 29.99 28.81 3kk4 n HIS 23 CO 0.00 0.00 0.00 0.41 0.64 0.00 0.00 176.34 177.39 3kk4 n GLY 24 N -0.85 1.25 3.64 -1.41 0.00 -1.26 -5.02 105.19 101.54 3kk4 n GLY 24 Ca -0.14 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.51 3kk4 n GLY 24 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 3kk4 s VAL 25 N -3.48 5.34 0.23 1.61 1.01 0.11 -4.94 120.40 120.28 3kk4 s VAL 25 Ca 0.00 0.19 -0.31 0.00 0.00 0.00 0.00 61.98 61.86 3kk4 s VAL 25 Cb 0.00 -3.51 -0.12 0.00 0.00 0.00 0.00 36.38 32.75 3kk4 s VAL 25 CO 0.00 0.32 1.67 0.00 0.00 0.00 0.00 175.10 177.09 3kk4 s ALA 26 N 1.25 3.87 -0.04 5.51 0.00 -1.26 -0.77 121.76 130.32 3kk4 s ALA 26 Ca 0.08 1.56 0.01 0.00 0.00 0.00 0.00 51.96 53.60 3kk4 s ALA 26 Cb -0.14 -3.67 0.02 0.00 0.00 0.00 0.00 23.12 19.33 3kk4 s ALA 26 CO 0.06 -0.92 -0.04 0.99 0.00 0.00 0.00 175.76 175.85 3kk4 s THR 27 N 0.86 0.52 -0.19 0.00 2.01 -0.02 -4.91 115.64 113.90 3kk4 s THR 27 Ca 0.71 -0.12 -0.11 0.00 0.31 0.00 0.00 61.69 62.48 3kk4 s THR 27 Cb -0.48 -0.54 -0.05 0.00 0.01 0.00 0.00 72.50 71.44 3kk4 s THR 27 CO 0.36 0.22 0.16 -0.55 -0.69 0.00 0.00 174.62 174.12 3kk4 s SER 28 N 0.85 6.26 -0.20 3.53 0.15 -1.26 -1.69 113.70 121.33 3kk4 s SER 28 Ca -0.11 0.29 0.01 0.00 0.70 0.00 0.00 55.95 56.83 3kk4 s SER 28 Cb -0.14 -2.11 0.04 0.00 -1.71 0.00 0.00 66.02 62.11 3kk4 s SER 28 CO 0.00 0.17 -0.10 -0.69 1.20 0.00 0.00 173.24 173.82 3kk4 s VAL 29 N 0.37 1.61 -0.47 4.45 1.01 0.04 -4.94 120.40 122.47 3kk4 s VAL 29 Ca 0.10 -1.00 -0.10 0.00 0.00 0.00 0.00 61.98 60.98 3kk4 s VAL 29 Cb -0.11 -1.70 0.11 0.00 0.00 0.00 0.00 36.38 34.68 3kk4 s VAL 29 CO -0.01 0.15 0.34 -0.13 0.00 0.00 0.00 175.10 175.46 3kk4 s ARG 30 N 1.41 2.52 0.05 2.72 0.52 -1.26 -0.68 118.95 124.23 3kk4 s ARG 30 Ca -0.01 -1.72 0.08 0.00 -0.52 0.00 0.00 55.73 53.56 3kk4 s ARG 30 Cb -0.16 -3.93 -0.03 0.00 0.52 0.00 0.00 34.95 31.35 3kk4 s ARG 30 CO -0.08 -1.17 -0.23 -0.51 0.02 0.00 0.00 175.30 173.34 3kk4 s LEU 31 N 1.38 2.39 0.39 2.53 1.43 -1.11 -4.88 118.68 120.80 3kk4 s LEU 31 Ca 0.05 -0.53 -0.26 0.00 -1.03 0.00 0.00 54.13 52.36 3kk4 s LEU 31 Cb -0.26 -1.39 -0.11 0.00 0.03 0.00 0.00 46.19 44.46 3kk4 s LEU 31 CO -0.00 0.25 1.16 -0.62 0.23 0.00 0.00 176.35 177.37 3kk4 n GLU 32 N 1.57 1.73 -0.26 1.70 4.71 -1.26 -0.30 120.64 128.53 3kk4 n GLU 32 Ca -0.17 0.61 0.06 0.00 -0.01 0.00 0.00 57.16 57.66 3kk4 n GLU 32 Cb 0.52 -2.20 0.19 0.00 -1.01 0.00 0.00 31.44 28.94 3kk4 n GLU 32 CO 0.00 0.00 0.00 0.37 0.09 0.00 0.00 177.13 177.59 3kk4 h GLN 33 N 2.00 0.40 -0.17 3.49 5.75 -0.92 -0.81 115.11 124.86 3kk4 h GLN 33 Ca -0.45 -0.02 -0.02 0.00 -0.15 0.00 0.00 58.65 58.00 3kk4 h GLN 33 Cb 1.31 -0.09 -0.01 0.00 1.07 0.00 0.00 27.48 29.76 3kk4 h GLN 33 CO 0.60 0.26 -0.01 1.25 -2.65 0.00 0.00 178.83 178.28 3kk4 h LEU 34 N 0.41 0.22 -0.50 -2.39 5.85 -1.37 -0.55 115.31 116.98 3kk4 h LEU 34 Ca 0.43 -0.03 -0.13 0.00 0.84 0.00 0.00 57.88 58.99 3kk4 h LEU 34 Cb 0.67 -0.06 -0.01 0.00 0.37 0.00 0.00 40.66 41.64 3kk4 h LEU 34 CO -0.43 0.27 -0.23 -0.26 -0.34 0.00 0.00 178.44 177.45 3kk4 h PHE 35 N 0.24 1.13 -0.53 1.25 -1.00 -1.42 -0.88 116.94 115.73 3kk4 h PHE 35 Ca 0.06 -0.28 0.05 0.00 2.81 0.00 0.00 57.97 60.61 3kk4 h PHE 35 Cb 0.18 -0.26 -0.05 0.00 3.61 0.00 0.00 35.95 39.43 3kk4 h PHE 35 CO 0.00 1.10 0.26 -1.49 -1.61 0.00 0.00 178.31 176.58 3kk4 h TRP 36 N 0.85 0.48 -0.58 -0.55 4.06 -0.81 0.25 115.95 119.65 3kk4 h TRP 36 Ca 0.11 0.02 0.00 0.00 2.06 0.00 0.00 58.89 61.08 3kk4 h TRP 36 Cb 0.81 -0.14 -0.03 0.00 -1.00 0.00 0.00 29.16 28.80 3kk4 h TRP 36 CO 0.05 0.22 0.38 -0.44 -3.56 0.00 0.00 178.44 175.09 3kk4 h ASP 37 N 0.50 0.67 -0.44 -3.49 3.32 -0.76 -1.06 116.42 115.16 3kk4 h ASP 37 Ca 0.24 -0.03 -0.06 0.00 0.02 0.00 0.00 57.03 57.20 3kk4 h ASP 37 Cb 0.16 -0.17 -0.02 0.00 0.22 0.00 0.00 39.33 39.52 3kk4 h ASP 37 CO -0.17 0.49 0.03 0.58 -1.72 0.00 0.00 179.24 178.45 3kk4 h VAL 38 N 0.78 1.26 -0.99 -1.35 2.07 -0.92 -2.00 116.25 115.09 3kk4 h VAL 38 Ca 0.21 -0.98 0.02 0.00 0.82 0.00 0.00 66.70 66.77 3kk4 h VAL 38 Cb -0.08 1.03 -0.05 0.00 -1.52 0.00 0.00 31.29 30.68 3kk4 h VAL 38 CO -0.04 0.34 0.66 -0.07 0.02 0.00 0.00 177.57 178.47 3kk4 h LEU 39 N 0.60 1.12 -0.78 2.57 3.38 -0.68 0.40 115.31 121.92 3kk4 h LEU 39 Ca 0.13 -0.03 -0.07 0.00 0.09 0.00 0.00 57.88 58.00 3kk4 h LEU 39 Cb 0.45 -0.28 -0.03 0.00 0.09 0.00 0.00 40.66 40.90 3kk4 h LEU 39 CO 0.02 0.81 0.10 -0.33 0.09 0.00 0.00 178.44 179.12 3kk4 h GLU 40 N 1.32 1.02 -0.40 1.13 5.08 -1.06 -0.17 114.58 121.50 3kk4 h GLU 40 Ca 0.37 -0.26 -0.04 0.00 -1.00 0.00 0.00 59.36 58.43 3kk4 h GLU 40 Cb -0.12 -0.13 -0.02 0.00 0.50 0.00 0.00 28.75 28.99 3kk4 h GLU 40 CO -0.09 0.94 0.08 1.49 -1.00 0.00 0.00 179.01 180.43 3kk4 h GLU 41 N 0.96 0.66 -0.29 2.33 4.81 -0.68 -0.74 114.58 121.62 3kk4 h GLU 41 Ca 0.19 -0.17 0.01 0.00 -0.13 0.00 0.00 59.36 59.26 3kk4 h GLU 41 Cb 0.42 -0.08 -0.02 0.00 0.63 0.00 0.00 28.75 29.70 3kk4 h GLU 41 CO 0.01 0.69 0.17 0.82 -0.73 0.00 0.00 179.01 179.97 3kk4 h ILE 42 N 0.52 1.04 -0.13 2.32 2.04 -0.51 -0.92 117.51 121.86 3kk4 h ILE 42 Ca 0.12 -0.12 0.04 0.00 1.00 0.00 0.00 64.86 65.90 3kk4 h ILE 42 Cb 0.34 0.65 -0.04 0.00 -0.74 0.00 0.00 36.82 37.04 3kk4 h ILE 42 CO 0.00 0.07 -0.09 0.00 0.00 0.00 0.00 178.15 178.13 3kk4 h ALA 43 N 1.12 0.02 -0.54 1.87 0.00 -0.97 -2.77 119.26 117.99 3kk4 h ALA 43 Ca 0.11 0.05 0.01 0.00 0.00 0.00 0.00 54.91 55.08 3kk4 h ALA 43 Cb -0.01 0.20 -0.03 0.00 0.00 0.00 0.00 17.79 17.95 3kk4 h ALA 43 CO -0.04 -0.54 0.36 0.00 0.00 0.00 0.00 179.25 179.02 3kk4 h ALA 44 N 1.02 1.62 -0.73 0.00 0.00 -0.79 -1.75 119.26 118.62 3kk4 h ALA 44 Ca 0.08 -0.04 0.17 0.00 0.00 0.00 0.00 54.91 55.13 3kk4 h ALA 44 Cb 0.21 -0.22 -0.04 0.00 0.00 0.00 0.00 17.79 17.74 3kk4 h ALA 44 CO -0.19 0.35 0.50 0.00 0.00 0.00 0.00 179.25 179.91 3kk4 h ARG 45 N 0.72 0.25 -0.22 0.00 3.08 -0.87 -1.46 114.38 115.88 3kk4 h ARG 45 Ca 0.20 -0.02 -0.03 0.00 0.07 0.00 0.00 59.98 60.21 3kk4 h ARG 45 Cb -0.07 -0.06 -0.02 0.00 0.08 0.00 0.00 29.97 29.90 3kk4 h ARG 45 CO -0.04 0.17 -0.01 -0.25 -1.07 0.00 0.00 179.97 178.76 3kk4 n ASP 46 N -4.43 3.40 -2.83 7.04 9.92 -0.70 -3.78 116.55 125.17 3kk4 n ASP 46 Ca 0.14 -3.14 -0.06 0.00 -0.53 0.00 0.00 54.79 51.20 3kk4 n ASP 46 Cb 0.62 -0.54 0.01 0.00 -0.64 0.00 0.00 41.12 40.57 3kk4 n ASP 46 CO 0.00 0.00 0.00 0.61 0.13 0.00 0.00 177.20 177.94 3kk4 n GLY 47 N -0.77 -2.16 3.71 0.44 0.00 -0.55 -5.09 105.19 100.77 3kk4 n GLY 47 Ca 0.22 1.03 -0.33 0.00 0.00 0.00 0.00 46.02 46.94 3kk4 n GLY 47 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 3kk4 s ARG 49 N -2.31 2.87 0.46 1.61 0.52 -1.26 -4.99 118.95 115.84 3kk4 s ARG 49 Ca 0.18 -0.57 0.12 0.00 -0.52 0.00 0.00 55.73 54.93 3kk4 s ARG 49 Cb -0.05 -2.73 1.05 0.00 0.52 0.00 0.00 34.95 33.74 3kk4 s ARG 49 CO 0.77 0.63 2.08 -0.24 0.02 0.00 0.00 175.30 178.57 3kk4 h VAL 50 N 3.45 1.04 -0.31 3.52 3.04 -1.90 -1.24 116.25 123.86 3kk4 h VAL 50 Ca -0.49 -0.11 -0.12 0.00 -1.01 0.00 0.00 66.70 64.97 3kk4 h VAL 50 Cb 1.18 0.69 -0.01 0.00 -2.01 0.00 0.00 31.29 31.14 3kk4 h VAL 50 CO 0.59 0.06 -0.31 0.71 -1.01 0.00 0.00 177.57 177.61 3kk4 h THR 51 N 0.32 1.28 -0.19 3.17 1.35 -1.99 -1.20 112.91 115.65 3kk4 h THR 51 Ca 0.11 -1.42 -0.17 0.00 -0.55 0.00 0.00 66.41 64.38 3kk4 h THR 51 Cb 0.05 1.38 -0.00 0.00 -1.73 0.00 0.00 68.15 67.84 3kk4 h THR 51 CO -0.02 0.46 -0.58 -0.61 -0.25 0.00 0.00 175.52 174.52 3kk4 h GLN 52 N 0.55 0.59 -0.42 4.72 4.15 -1.71 -1.11 115.11 121.88 3kk4 h GLN 52 Ca 0.07 -0.39 0.04 0.00 0.77 0.00 0.00 58.65 59.13 3kk4 h GLN 52 Cb 0.80 0.05 -0.04 0.00 0.21 0.00 0.00 27.48 28.50 3kk4 h GLN 52 CO 0.07 1.00 0.20 1.25 -1.93 0.00 0.00 178.83 179.42 3kk4 h LEU 53 N 0.45 0.29 -0.50 -2.39 5.85 -1.01 -0.76 115.31 117.22 3kk4 h LEU 53 Ca 0.00 0.03 -0.02 0.00 0.84 0.00 0.00 57.88 58.73 3kk4 h LEU 53 Cb 1.14 -0.03 -0.02 0.00 0.37 0.00 0.00 40.66 42.12 3kk4 h LEU 53 CO 0.11 0.21 0.23 0.40 -0.34 0.00 0.00 178.44 179.05 3kk4 h ILE 54 N 0.41 1.20 -0.16 4.05 2.04 -1.05 -0.96 117.51 123.04 3kk4 h ILE 54 Ca 0.18 -0.57 -0.09 0.00 1.00 0.00 0.00 64.86 65.38 3kk4 h ILE 54 Cb 0.10 0.65 -0.01 0.00 -0.74 0.00 0.00 36.82 36.82 3kk4 h ILE 54 CO -0.14 0.22 -0.32 1.05 0.00 0.00 0.00 178.15 178.97 3kk4 h GLU 55 N 0.67 0.31 -0.31 2.37 4.11 -0.99 -0.86 114.58 119.88 3kk4 h GLU 55 Ca 0.17 -0.12 -0.15 0.00 0.07 0.00 0.00 59.36 59.33 3kk4 h GLU 55 Cb 0.14 -0.01 -0.00 0.00 0.50 0.00 0.00 28.75 29.37 3kk4 h GLU 55 CO -0.02 0.60 -0.39 0.00 0.07 0.00 0.00 179.01 179.27 3kk4 h ARG 56 N 0.27 0.81 -0.24 1.06 3.08 -0.92 -2.42 114.38 116.02 3kk4 h ARG 56 Ca 0.04 -0.46 -0.01 0.00 0.07 0.00 0.00 59.98 59.62 3kk4 h ARG 56 Cb 0.70 0.03 -0.01 0.00 0.08 0.00 0.00 29.97 30.77 3kk4 h ARG 56 CO 0.05 1.09 0.11 -0.07 -1.07 0.00 0.00 179.97 180.09 3kk4 h LEU 57 N 0.57 0.31 -0.32 3.04 3.38 -0.98 -1.46 115.31 119.86 3kk4 h LEU 57 Ca 0.04 -0.13 0.07 0.00 0.09 0.00 0.00 57.88 57.95 3kk4 h LEU 57 Cb 0.98 -0.08 -0.08 0.00 0.09 0.00 0.00 40.66 41.58 3kk4 h LEU 57 CO 0.09 0.36 -0.24 0.22 0.09 0.00 0.00 178.44 178.96 3kk4 h TYR 58 N 0.25 -0.63 -0.62 1.13 3.20 -1.19 0.86 116.97 119.97 3kk4 h TYR 58 Ca 0.08 0.04 0.01 0.00 3.14 0.00 0.00 58.73 62.00 3kk4 h TYR 58 Cb 0.13 0.33 -0.03 0.00 1.54 0.00 0.00 36.73 38.69 3kk4 h TYR 58 CO -0.02 -0.32 0.41 -0.44 -1.64 0.00 0.00 178.16 176.15 3kk4 h ASP 59 N -0.21 0.72 0.18 -2.11 3.32 -1.27 -1.05 116.42 116.00 3kk4 h ASP 59 Ca 0.16 -0.02 -0.13 0.00 0.02 0.00 0.00 57.03 57.06 3kk4 h ASP 59 Cb 0.46 -0.18 -0.01 0.00 0.22 0.00 0.00 39.33 39.82 3kk4 h ASP 59 CO -0.44 0.53 -0.49 -0.33 -1.72 0.00 0.00 179.24 176.79 3kk4 h GLU 60 N 0.84 0.36 -0.22 3.56 4.39 -1.02 -2.11 114.58 120.38 3kk4 h GLU 60 Ca 0.23 -0.20 -0.02 0.00 0.34 0.00 0.00 59.36 59.70 3kk4 h GLU 60 Cb -0.09 0.01 -0.01 0.00 -0.10 0.00 0.00 28.75 28.57 3kk4 h GLU 60 CO -0.05 0.77 0.04 1.25 -1.16 0.00 0.00 179.01 179.87 3kk4 h LEU 61 N 0.28 0.34 -0.63 1.33 5.85 -0.60 -1.17 115.31 120.71 3kk4 h LEU 61 Ca 0.01 -0.25 0.09 0.00 0.84 0.00 0.00 57.88 58.58 3kk4 h LEU 61 Cb 0.97 -0.09 -0.07 0.00 0.37 0.00 0.00 40.66 41.84 3kk4 h LEU 61 CO 0.08 0.50 0.26 0.58 -0.34 0.00 0.00 178.44 179.52 3kk4 h VAL 62 N 0.17 0.80 -0.51 1.05 2.07 -1.06 0.44 116.25 119.21 3kk4 h VAL 62 Ca 0.07 -0.16 -0.09 0.00 0.82 0.00 0.00 66.70 67.34 3kk4 h VAL 62 Cb 0.30 0.30 -0.02 0.00 -1.52 0.00 0.00 31.29 30.34 3kk4 h VAL 62 CO 0.00 0.08 -0.04 -0.61 0.02 0.00 0.00 177.57 177.03 3kk4 h GLN 63 N 0.46 0.88 0.05 1.57 5.75 -1.17 0.31 115.11 122.96 3kk4 h GLN 63 Ca 0.31 -0.27 -0.20 0.00 -0.15 0.00 0.00 58.65 58.34 3kk4 h GLN 63 Cb 0.36 -0.09 0.02 0.00 1.07 0.00 0.00 27.48 28.85 3kk4 h GLN 63 CO -0.29 0.90 -0.82 -0.92 -2.65 0.00 0.00 178.83 175.05 3kk4 h TYR 64 N 0.81 0.72 0.00 3.99 3.20 -0.75 -3.37 116.97 121.57 3kk4 h TYR 64 Ca 0.15 -0.43 0.00 0.00 3.14 0.00 0.00 58.73 61.59 3kk4 h TYR 64 Cb 0.53 -0.07 0.00 0.00 1.54 0.00 0.00 36.73 38.74 3kk4 h TYR 64 CO 0.03 1.27 -0.96 0.54 -1.64 0.00 0.00 178.16 177.41 3kk4 n ARG 65 N -4.08 1.74 0.00 1.82 5.12 0.10 -4.99 116.66 116.37 3kk4 n ARG 65 Ca -0.12 -0.04 0.00 0.00 -1.93 0.00 0.00 57.85 55.76 3kk4 n ARG 65 Cb 0.79 -1.23 0.00 0.00 -1.16 0.00 0.00 32.46 30.86 3kk4 n ARG 65 CO 0.00 0.00 0.00 0.41 -1.93 0.00 0.00 177.63 176.11 3kk4 n GLY 66 N 1.43 3.28 3.62 -0.13 0.00 0.11 -4.98 105.19 108.52 3kk4 n GLY 66 Ca 0.01 0.00 -0.09 0.00 0.00 0.00 0.00 46.02 45.94 3kk4 n GLY 66 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 3kk4 s GLU 67 N -0.60 1.52 -0.80 1.61 -1.05 -1.21 -4.88 118.70 113.30 3kk4 s GLU 67 Ca 0.00 -0.97 0.02 0.00 -0.15 0.00 0.00 54.97 53.87 3kk4 s GLU 67 Cb 0.00 0.54 0.31 0.00 -0.44 0.00 0.00 34.13 34.53 3kk4 s GLU 67 CO 0.00 -0.66 1.22 0.00 0.95 0.00 0.00 175.26 176.77 3kk4 n ALA 68 N -0.38 4.99 -1.74 -0.84 0.00 -1.26 -4.04 120.51 117.23 3kk4 n ALA 68 Ca -0.07 -4.72 -0.36 0.00 0.00 0.00 0.00 53.44 48.30 3kk4 n ALA 68 Cb 0.61 -1.43 0.03 0.00 0.00 0.00 0.00 19.45 18.66 3kk4 n ALA 68 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3kk4 s ALA 69 N -3.34 2.56 -1.40 0.00 0.00 -1.26 -3.78 121.76 114.54 3kk4 s ALA 69 Ca 0.41 0.96 -0.07 0.00 0.00 0.00 0.00 51.96 53.27 3kk4 s ALA 69 Cb 0.18 -3.43 0.04 0.00 0.00 0.00 0.00 23.12 19.91 3kk4 s ALA 69 CO -0.06 -1.11 0.90 0.09 0.00 0.00 0.00 175.76 175.59 3kk4 n ASN 70 N -1.57 -3.43 -0.15 0.00 3.02 -1.26 -4.84 115.26 107.02 3kk4 n ASN 70 Ca 0.13 -0.75 -0.10 0.00 -0.03 0.00 0.00 54.58 53.83 3kk4 n ASN 70 Cb 0.50 -4.18 -0.01 0.00 -0.61 0.00 0.00 39.78 35.48 3kk4 n ASN 70 CO 0.00 0.00 0.00 0.15 -2.62 0.00 0.00 177.26 174.79 3kk4 h PHE 71 N -2.07 0.85 -0.54 3.10 3.57 -2.00 0.43 116.94 120.27 3kk4 h PHE 71 Ca -0.59 -0.15 -0.01 0.00 3.53 0.00 0.00 57.97 60.75 3kk4 h PHE 71 Cb 1.37 -0.22 -0.03 0.00 2.79 0.00 0.00 35.95 39.86 3kk4 h PHE 71 CO 0.51 0.83 0.29 1.15 -2.23 0.00 0.00 178.31 178.86 3kk4 h THR 72 N 0.62 1.19 -0.95 4.41 2.02 -1.92 -1.22 112.91 117.06 3kk4 h THR 72 Ca 0.12 -0.50 0.01 0.00 0.77 0.00 0.00 66.41 66.82 3kk4 h THR 72 Cb 0.50 0.52 -0.05 0.00 -1.74 0.00 0.00 68.15 67.39 3kk4 h THR 72 CO 0.02 0.21 0.63 0.28 0.37 0.00 0.00 175.52 177.03 3kk4 h SER 73 N 0.73 1.08 -0.54 4.18 0.02 -1.86 -1.85 113.55 115.30 3kk4 h SER 73 Ca 0.19 -0.02 0.03 0.00 -0.84 0.00 0.00 61.79 61.15 3kk4 h SER 73 Cb 0.07 -0.27 -0.04 0.00 0.14 0.00 0.00 62.40 62.31 3kk4 h SER 73 CO -0.03 0.77 0.31 0.15 -1.14 0.00 0.00 176.83 176.89 3kk4 h PHE 74 N 1.27 0.57 -0.78 3.45 3.57 -0.56 -1.56 116.94 122.91 3kk4 h PHE 74 Ca 0.35 0.02 -0.03 0.00 3.53 0.00 0.00 57.97 61.84 3kk4 h PHE 74 Cb -0.12 -0.18 -0.04 0.00 2.79 0.00 0.00 35.95 38.40 3kk4 h PHE 74 CO -0.01 0.31 0.37 -0.07 -2.23 0.00 0.00 178.31 176.68 3kk4 h LEU 75 N 0.61 1.02 -0.43 0.59 3.38 -0.80 0.99 115.31 120.66 3kk4 h LEU 75 Ca 0.22 -0.14 0.04 0.00 0.09 0.00 0.00 57.88 58.09 3kk4 h LEU 75 Cb 0.06 -0.26 -0.04 0.00 0.09 0.00 0.00 40.66 40.51 3kk4 h LEU 75 CO -0.12 0.88 0.21 0.03 0.09 0.00 0.00 178.44 179.53 3kk4 h ARG 76 N 1.10 0.41 -0.08 1.13 3.08 -1.04 -1.90 114.38 117.08 3kk4 h ARG 76 Ca 0.27 -0.02 -0.09 0.00 0.07 0.00 0.00 59.98 60.20 3kk4 h ARG 76 Cb 0.13 -0.09 -0.01 0.00 0.08 0.00 0.00 29.97 30.07 3kk4 h ARG 76 CO -0.03 0.27 -0.37 0.28 -1.07 0.00 0.00 179.97 179.05 3kk4 h VAL 77 N 0.42 1.29 -0.26 2.04 2.07 -0.88 -1.06 116.25 119.87 3kk4 h VAL 77 Ca 0.19 -1.38 0.06 0.00 0.82 0.00 0.00 66.70 66.39 3kk4 h VAL 77 Cb 0.10 1.64 -0.06 0.00 -1.52 0.00 0.00 31.29 31.45 3kk4 h VAL 77 CO -0.14 0.41 -0.13 0.00 0.02 0.00 0.00 177.57 177.73 3kk4 h LEU 80 N 0.23 0.39 -0.98 0.00 5.85 -1.02 -2.67 115.31 117.11 3kk4 h LEU 80 Ca 0.07 -0.21 -0.04 0.00 0.84 0.00 0.00 57.88 58.54 3kk4 h LEU 80 Cb 0.00 -0.10 -0.03 0.00 0.37 0.00 0.00 40.66 40.90 3kk4 h LEU 80 CO -0.01 0.49 0.30 0.03 -0.34 0.00 0.00 178.44 178.91 3kk4 h ARG 81 N 0.27 1.03 -0.42 1.25 3.08 -0.22 -0.73 114.38 118.65 3kk4 h ARG 81 Ca 0.09 -0.17 0.07 0.00 0.07 0.00 0.00 59.98 60.04 3kk4 h ARG 81 Cb 0.24 -0.18 -0.06 0.00 0.08 0.00 0.00 29.97 30.06 3kk4 h ARG 81 CO -0.00 0.83 0.08 -0.92 -1.07 0.00 0.00 179.97 178.89 3kk4 h TYR 82 N 1.02 0.13 -0.32 3.04 3.20 -1.03 0.21 116.97 123.21 3kk4 h TYR 82 Ca 0.24 0.03 -0.18 0.00 3.14 0.00 0.00 58.73 61.96 3kk4 h TYR 82 Cb 0.17 0.00 -0.00 0.00 1.54 0.00 0.00 36.73 38.44 3kk4 h TYR 82 CO 0.01 0.01 -0.49 1.96 -1.64 0.00 0.00 178.16 178.01 3kk4 h GLN 83 N 0.21 0.89 -0.35 1.82 1.08 -1.11 -1.85 115.11 115.80 3kk4 h GLN 83 Ca 0.20 -0.53 0.04 0.00 -1.45 0.00 0.00 58.65 56.91 3kk4 h GLN 83 Cb 0.25 0.05 -0.04 0.00 -0.05 0.00 0.00 27.48 27.69 3kk4 h GLN 83 CO -0.27 1.17 0.14 0.28 -0.95 0.00 0.00 178.83 179.19 3kk4 h VAL 84 N 0.70 0.92 -0.72 -0.54 2.07 -0.91 0.72 116.25 118.50 3kk4 h VAL 84 Ca 0.03 -0.10 -0.05 0.00 0.82 0.00 0.00 66.70 67.41 3kk4 h VAL 84 Cb 1.09 0.60 -0.03 0.00 -1.52 0.00 0.00 31.29 31.43 3kk4 h VAL 84 CO 0.11 0.05 0.27 -0.07 0.02 0.00 0.00 177.57 177.95 3kk4 h LEU 85 N 0.29 0.99 -0.51 2.57 3.38 -0.89 0.30 115.31 121.44 3kk4 h LEU 85 Ca 0.16 -0.16 -0.08 0.00 0.09 0.00 0.00 57.88 57.89 3kk4 h LEU 85 Cb 0.11 -0.26 -0.02 0.00 0.09 0.00 0.00 40.66 40.59 3kk4 h LEU 85 CO -0.15 0.89 0.01 1.56 0.09 0.00 0.00 178.44 180.84 3kk4 h GLN 86 N 1.04 0.91 -0.45 1.13 4.20 -1.04 0.78 115.11 121.68 3kk4 h GLN 86 Ca 0.24 -0.29 -0.04 0.00 0.06 0.00 0.00 58.65 58.63 3kk4 h GLN 86 Cb 0.23 -0.08 -0.02 0.00 0.30 0.00 0.00 27.48 27.90 3kk4 h GLN 86 CO -0.02 0.93 0.13 0.00 -0.67 0.00 0.00 178.83 179.20 3kk4 h ALA 87 N 0.94 1.39 -0.00 3.87 0.00 -0.33 -1.67 119.26 123.45 3kk4 h ALA 87 Ca 0.15 -0.16 0.00 0.00 0.00 0.00 0.00 54.91 54.90 3kk4 h ALA 87 Cb 0.52 -0.19 0.00 0.00 0.00 0.00 0.00 17.79 18.12 3kk4 h ALA 87 CO 0.03 0.45 -0.05 0.39 0.00 0.00 0.00 179.25 180.07 3kk4 n GLU 88 N -4.32 0.93 -1.01 0.00 1.02 0.05 -4.92 120.64 112.39 3kk4 n GLU 88 Ca 0.03 -0.27 -0.01 0.00 -0.02 0.00 0.00 57.16 56.90 3kk4 n GLU 88 Cb 0.19 -1.49 -0.00 0.00 -0.02 0.00 0.00 31.44 30.11 3kk4 n GLU 88 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 3kk4 n GLY 89 N 1.18 0.46 0.09 0.62 0.00 -0.63 -4.93 105.19 101.97 3kk4 n GLY 89 Ca 0.18 -0.58 -0.05 0.00 0.00 0.00 0.00 46.02 45.58 3kk4 n GLY 89 CO 0.00 0.00 0.00 3.21 0.00 0.00 0.00 173.32 176.53 3kk4 h ARG 90 N 0.43 0.00 -5.25 1.61 3.08 -1.08 -3.43 114.38 109.74 3kk4 h ARG 90 Ca -0.01 0.00 -0.67 0.00 0.07 0.00 0.00 59.98 59.37 3kk4 h ARG 90 Cb 0.05 0.00 -0.30 0.00 0.08 0.00 0.00 29.97 29.80 3kk4 h ARG 90 CO 0.02 0.54 -0.81 0.42 -1.07 0.00 0.00 179.97 179.06 3kk4 s ILE 91 N -2.74 2.61 0.17 2.04 1.01 -1.06 -4.70 121.20 118.53 3kk4 s ILE 91 Ca -0.02 -0.80 -0.33 0.00 0.00 0.00 0.00 60.65 59.49 3kk4 s ILE 91 Cb 0.09 -2.08 -0.14 0.00 0.01 0.00 0.00 42.46 40.34 3kk4 s ILE 91 CO 0.81 0.53 1.53 -2.65 0.00 0.00 0.00 174.94 175.16 3kk4 n PRO 92 N 3.84 2.07 -1.75 2.79 -0.02 -1.26 -4.13 135.00 136.54 3kk4 n PRO 92 Ca -0.19 0.74 -0.42 0.00 -2.02 0.00 0.00 63.50 61.62 3kk4 n PRO 92 Cb 0.52 -2.48 -0.00 0.00 -0.02 0.00 0.00 33.50 31.52 3kk4 n PRO 92 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 3kk4 n ALA 93 N 3.03 5.57 -3.33 3.55 0.00 -1.26 -4.72 120.51 123.34 3kk4 n ALA 93 Ca 0.16 -3.89 -0.09 0.00 0.00 0.00 0.00 53.44 49.61 3kk4 n ALA 93 Cb 0.29 -3.52 -0.07 0.00 0.00 0.00 0.00 19.45 16.15 3kk4 n ALA 93 CO 0.00 0.00 0.00 0.34 0.00 0.00 0.00 177.50 177.84 3kk4 s ASP 94 N 3.10 0.38 0.00 0.00 2.15 -1.26 -5.03 116.67 116.02 3kk4 s ASP 94 Ca 0.47 -0.07 0.04 0.00 0.43 0.00 0.00 52.55 53.41 3kk4 s ASP 94 Cb 0.14 1.08 0.21 0.00 -0.30 0.00 0.00 42.92 44.05 3kk4 s ASP 94 CO -0.09 -0.33 0.75 0.00 -0.17 0.00 0.00 175.17 175.33 3kk4 n ALA 95 N 5.36 1.58 0.00 3.66 0.00 -1.26 -2.32 120.51 127.53 3kk4 n ALA 95 Ca -0.02 -0.02 0.06 0.00 0.00 0.00 0.00 53.44 53.46 3kk4 n ALA 95 Cb 0.50 -1.06 -0.12 0.00 0.00 0.00 0.00 19.45 18.76 3kk4 n ALA 95 CO 0.00 0.00 0.00 0.25 0.00 0.00 0.00 177.50 177.75 3kk4 n THR 96 N -1.06 0.50 -2.80 0.00 -2.24 -1.26 -4.25 114.28 103.18 3kk4 n THR 96 Ca 0.03 -0.59 -0.43 0.00 -2.27 0.00 0.00 64.05 60.79 3kk4 n THR 96 Cb 0.02 -0.24 -0.04 0.00 -2.10 0.00 0.00 70.33 67.97 3kk4 n THR 96 CO 0.00 0.00 0.00 -0.69 -0.57 0.00 0.00 175.07 173.81 3kk4 s VAL 97 N -3.25 4.61 0.31 2.28 1.01 -0.98 -4.98 120.40 119.40 3kk4 s VAL 97 Ca -0.06 1.30 -0.29 0.00 0.00 0.00 0.00 61.98 62.93 3kk4 s VAL 97 Cb 0.11 -4.31 -0.10 0.00 0.00 0.00 0.00 36.38 32.07 3kk4 s VAL 97 CO 0.86 -0.47 1.34 -2.84 0.00 0.00 0.00 175.10 173.99 3kk4 s PRO 98 N 3.41 4.33 0.47 2.72 0.02 -1.25 -4.89 135.00 139.82 3kk4 s PRO 98 Ca 0.38 2.24 0.22 0.00 0.02 0.00 0.00 61.00 63.86 3kk4 s PRO 98 Cb -0.12 -3.08 1.18 0.00 0.02 0.00 0.00 34.50 32.50 3kk4 s PRO 98 CO 0.17 -0.24 1.99 0.82 -0.33 0.00 0.00 177.00 179.40 3kk4 h ILE 99 N 3.14 0.80 0.00 2.83 2.04 -1.93 -1.66 117.51 122.74 3kk4 h ILE 99 Ca -0.48 -0.75 0.00 0.00 1.00 0.00 0.00 64.86 64.63 3kk4 h ILE 99 Cb 1.22 1.45 0.00 0.00 -0.74 0.00 0.00 36.82 38.75 3kk4 h ILE 99 CO 0.68 0.19 0.00 0.03 0.00 0.00 0.00 178.15 179.05 3kk4 h ARG 100 N 0.00 0.00 -0.00 2.37 3.08 -1.94 -2.10 114.38 115.79 3kk4 h ARG 100 Ca -0.00 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.05 3kk4 h ARG 100 Cb 0.43 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.48 3kk4 h ARG 100 CO 0.02 0.00 -0.03 -1.13 -1.07 0.00 0.00 179.97 177.76 3kk4 n SER 101 N -2.70 0.06 -4.92 7.04 3.41 -0.62 -4.90 113.62 110.99 3kk4 n SER 101 Ca 0.00 0.13 -0.27 0.00 -0.26 0.00 0.00 58.87 58.48 3kk4 n SER 101 Cb 0.22 -0.35 0.03 0.00 -0.26 0.00 0.00 64.21 63.85 3kk4 n SER 101 CO 0.00 0.00 0.00 -0.76 -0.16 0.00 0.00 175.04 174.12 3kk4 s LEU 102 N -2.80 3.27 -0.46 1.04 1.43 -0.79 -5.05 118.68 115.33 3kk4 s LEU 102 Ca 0.21 0.72 -0.17 0.00 -1.03 0.00 0.00 54.13 53.85 3kk4 s LEU 102 Cb 0.19 -3.56 0.04 0.00 0.03 0.00 0.00 46.19 42.90 3kk4 s LEU 102 CO 0.51 -1.02 0.48 -0.62 0.23 0.00 0.00 176.35 175.93 3kk4 s ASP 103 N -4.29 6.19 0.40 2.29 -1.08 -1.26 -4.97 116.67 113.96 3kk4 s ASP 103 Ca 0.53 -0.90 0.07 0.00 -0.52 0.00 0.00 52.55 51.74 3kk4 s ASP 103 Cb -0.10 -2.23 0.82 0.00 -1.46 0.00 0.00 42.92 39.95 3kk4 s ASP 103 CO 0.45 -0.69 2.02 0.00 0.52 0.00 0.00 175.17 177.47 3kk4 h ALA 104 N 8.81 1.64 -0.37 3.66 0.00 -1.97 -0.58 119.26 130.46 3kk4 h ALA 104 Ca -0.27 -0.07 -0.16 0.00 0.00 0.00 0.00 54.91 54.41 3kk4 h ALA 104 Cb 1.11 -0.15 -0.01 0.00 0.00 0.00 0.00 17.79 18.74 3kk4 h ALA 104 CO 0.86 0.30 -0.38 1.96 0.00 0.00 0.00 179.25 181.99 3kk4 h GLN 105 N 0.50 0.90 -0.75 0.00 1.08 -1.98 -0.35 115.11 114.51 3kk4 h GLN 105 Ca 0.13 -0.47 0.04 0.00 -1.45 0.00 0.00 58.65 56.90 3kk4 h GLN 105 Cb 0.04 0.01 -0.05 0.00 -0.05 0.00 0.00 27.48 27.44 3kk4 h GLN 105 CO -0.02 1.12 0.47 0.00 -0.95 0.00 0.00 178.83 179.44 3kk4 h ALA 106 N 0.83 0.99 -0.67 3.87 0.00 -1.81 -0.50 119.26 121.97 3kk4 h ALA 106 Ca 0.06 -0.02 -0.05 0.00 0.00 0.00 0.00 54.91 54.91 3kk4 h ALA 106 Cb 0.96 -0.23 -0.03 0.00 0.00 0.00 0.00 17.79 18.49 3kk4 h ALA 106 CO 0.09 0.24 0.24 0.28 0.00 0.00 0.00 179.25 180.10 3kk4 h VAL 107 N 0.90 1.25 -0.00 0.00 2.07 -0.74 -3.14 116.25 116.59 3kk4 h VAL 107 Ca 0.31 -0.81 0.00 0.00 0.82 0.00 0.00 66.70 67.01 3kk4 h VAL 107 Cb 0.06 0.52 0.00 0.00 -1.52 0.00 0.00 31.29 30.35 3kk4 h VAL 107 CO -0.13 0.32 -0.40 0.18 0.02 0.00 0.00 177.57 177.56 3kk4 n LEU 108 N -4.37 0.51 -4.66 2.57 4.77 -0.17 -4.93 117.00 110.73 3kk4 n LEU 108 Ca 0.05 0.02 -0.51 0.00 -0.03 0.00 0.00 56.01 55.54 3kk4 n LEU 108 Cb 0.20 -0.26 -0.06 0.00 -2.33 0.00 0.00 43.42 40.97 3kk4 n LEU 108 CO 0.40 0.12 1.19 -1.14 -1.33 0.00 0.00 177.39 176.63 3kk4 n ARG 109 N -1.38 1.61 -2.40 3.23 0.63 -0.21 -2.52 116.66 115.62 3kk4 n ARG 109 Ca 0.07 0.58 -0.21 0.00 -0.92 0.00 0.00 57.85 57.37 3kk4 n ARG 109 Cb 0.33 -2.31 -0.01 0.00 0.45 0.00 0.00 32.46 30.93 3kk4 n ARG 109 CO 0.00 0.00 0.00 0.41 -2.51 0.00 0.00 177.63 175.53 3kk4 n GLY 110 N 3.49 -0.49 3.82 5.14 0.00 -1.26 -4.98 105.19 110.90 3kk4 n GLY 110 Ca 0.21 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.90 3kk4 n GLY 110 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 3kk4 s LEU 111 N -6.04 3.78 0.73 0.99 1.43 -1.05 -5.06 118.68 113.48 3kk4 s LEU 111 Ca 0.00 1.71 -0.14 0.00 -1.03 0.00 0.00 54.13 54.67 3kk4 s LEU 111 Cb 0.00 -4.53 0.04 0.00 0.03 0.00 0.00 46.19 41.73 3kk4 s LEU 111 CO 0.00 -0.58 1.17 -2.84 0.23 0.00 0.00 176.35 174.33 3kk4 s PRO 112 N -3.55 2.20 0.54 1.29 0.02 -1.26 -4.91 135.00 129.33 3kk4 s PRO 112 Ca 0.62 1.61 0.29 0.00 0.02 0.00 0.00 61.00 63.54 3kk4 s PRO 112 Cb -0.11 -1.86 1.57 0.00 0.02 0.00 0.00 34.50 34.12 3kk4 s PRO 112 CO 0.22 -1.76 2.12 0.00 -0.33 0.00 0.00 177.00 177.26 3kk4 h ALA 113 N -0.42 1.31 0.00 -1.55 0.00 -1.97 -1.83 119.26 114.80 3kk4 h ALA 113 Ca -0.47 -0.08 0.00 0.00 0.00 0.00 0.00 54.91 54.36 3kk4 h ALA 113 Cb 1.28 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 19.05 3kk4 h ALA 113 CO 0.50 0.11 0.00 0.27 0.00 0.00 0.00 179.25 180.13 3kk4 n ASN 114 N -3.64 0.41 0.01 0.00 6.94 -1.26 -3.54 115.26 114.18 3kk4 n ASN 114 Ca -0.02 0.56 0.11 0.00 -0.02 0.00 0.00 54.58 55.22 3kk4 n ASN 114 Cb 0.20 -0.66 0.06 0.00 -2.36 0.00 0.00 39.78 37.01 3kk4 n ASN 114 CO 0.00 0.00 0.00 0.18 -1.03 0.00 0.00 177.26 176.41 3kk4 n LEU 115 N -1.91 0.66 -3.63 -4.53 4.77 -0.69 -5.02 117.00 106.65 3kk4 n LEU 115 Ca 0.05 -0.12 -0.06 0.00 -0.03 0.00 0.00 56.01 55.85 3kk4 n LEU 115 Cb 0.30 -0.12 -0.02 0.00 -2.33 0.00 0.00 43.42 41.25 3kk4 n LEU 115 CO 0.23 0.11 0.67 -0.72 -1.33 0.00 0.00 177.39 176.35 3kk4 s TYR 116 N -3.10 -0.25 -0.18 -1.77 -0.00 -1.23 -5.06 117.35 105.75 3kk4 s TYR 116 Ca 0.07 0.02 -0.06 0.00 -0.00 0.00 0.00 57.07 57.09 3kk4 s TYR 116 Cb 0.16 0.60 -0.03 0.00 -0.00 0.00 0.00 41.96 42.68 3kk4 s TYR 116 CO 0.79 -0.74 0.03 0.34 -0.00 0.00 0.00 175.55 175.97 3kk4 s ASP 117 N -2.74 5.28 0.55 -0.18 -1.08 -1.26 -4.81 116.67 112.42 3kk4 s ASP 117 Ca 0.08 -0.04 0.32 0.00 -0.52 0.00 0.00 52.55 52.40 3kk4 s ASP 117 Cb -0.01 -1.90 1.50 0.00 -1.46 0.00 0.00 42.92 41.05 3kk4 s ASP 117 CO -0.03 0.14 2.05 0.28 0.52 0.00 0.00 175.17 178.13 3kk4 h SER 118 N 6.96 0.00 -2.89 -0.34 0.02 -2.01 -3.43 113.55 111.85 3kk4 h SER 118 Ca -0.35 0.00 -0.56 0.00 -0.84 0.00 0.00 61.79 60.04 3kk4 h SER 118 Cb 1.18 0.00 -0.03 0.00 0.14 0.00 0.00 62.40 63.68 3kk4 h SER 118 CO 0.66 0.07 0.90 -0.60 -1.14 0.00 0.00 176.83 176.72 3kk4 s ARG 119 N -3.90 4.24 0.61 3.45 3.52 -1.26 -5.00 118.95 120.62 3kk4 s ARG 119 Ca -0.01 1.75 -0.14 0.00 -0.13 0.00 0.00 55.73 57.20 3kk4 s ARG 119 Cb 0.11 -3.76 -0.03 0.00 -1.56 0.00 0.00 34.95 29.71 3kk4 s ARG 119 CO 0.55 -0.69 1.04 -1.25 -0.81 0.00 0.00 175.30 174.14 3kk4 s PRO 120 N 3.37 3.33 0.75 5.12 0.04 -1.26 -5.02 135.00 141.32 3kk4 s PRO 120 Ca 0.58 1.05 -0.13 0.00 0.04 0.00 0.00 61.00 62.55 3kk4 s PRO 120 Cb -0.24 -2.04 0.05 0.00 0.04 0.00 0.00 34.50 32.31 3kk4 s PRO 120 CO 0.18 -0.79 1.13 -0.51 0.04 0.00 0.00 177.00 177.04 3kk4 s LEU 121 N -4.80 3.17 0.00 -3.56 1.43 -1.26 -5.15 118.68 108.51 3kk4 s LEU 121 Ca 0.60 2.03 0.07 0.00 -1.03 0.00 0.00 54.13 55.80 3kk4 s LEU 121 Cb -0.14 -4.55 0.40 0.00 0.03 0.00 0.00 46.19 41.93 3kk4 s LEU 121 CO 0.43 -2.12 0.86 0.61 0.23 0.00 0.00 176.35 176.36