#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3h6s s ALA 2 N 0.00 4.02 -0.03 3.04 0.00 -1.26 -5.12 121.76 122.41 3h6s s ALA 2 Ca 0.00 -1.62 0.03 0.00 0.00 0.00 0.00 51.96 50.37 3h6s s ALA 2 Cb 0.00 -1.91 -0.00 0.00 0.00 0.00 0.00 23.12 21.20 3h6s s ALA 2 CO 0.00 -0.96 -0.13 -1.54 0.00 0.00 0.00 175.76 173.13 3h6s s SER 3 N -4.56 1.59 0.00 0.00 1.04 -1.26 -5.12 113.70 105.38 3h6s s SER 3 Ca 0.61 -0.25 0.00 0.00 0.48 0.00 0.00 55.95 56.79 3h6s s SER 3 Cb -0.08 -0.36 0.00 0.00 0.10 0.00 0.00 66.02 65.68 3h6s s SER 3 CO 0.40 0.12 0.00 0.18 0.98 0.00 0.00 173.24 174.92 3h6s n LEU 4 N 3.10 0.00 0.00 2.42 4.77 -1.26 -5.04 117.00 120.99 3h6s n LEU 4 Ca -0.17 0.00 0.00 0.00 -0.03 0.00 0.00 56.01 55.81 3h6s n LEU 4 Cb 0.54 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.63 3h6s n LEU 4 CO 0.25 0.00 0.00 1.21 -1.33 0.00 0.00 177.39 177.52 3h6s n GLU 5 N 0.00 0.00 -1.60 3.23 2.13 -1.26 -5.09 120.64 118.05 3h6s n GLU 5 Ca 0.00 0.00 -0.51 0.00 0.66 0.00 0.00 57.16 57.31 3h6s n GLU 5 Cb 0.00 0.00 -0.05 0.00 0.27 0.00 0.00 31.44 31.66 3h6s n GLU 5 CO 0.00 0.00 0.00 -0.25 -0.41 0.00 0.00 177.13 176.47 3h6s n ASP 6 N 0.00 1.90 0.00 4.31 8.00 -1.26 -4.84 116.55 124.66 3h6s n ASP 6 Ca 0.00 1.11 0.00 0.00 0.71 0.00 0.00 54.79 56.61 3h6s n ASP 6 Cb 0.00 -1.24 0.00 0.00 -0.02 0.00 0.00 41.12 39.86 3h6s n ASP 6 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 3h6s n GLY 7 N 2.63 -2.39 3.76 0.44 0.00 -0.78 -5.01 105.19 103.85 3h6s n GLY 7 Ca 0.18 -1.24 -0.39 0.00 0.00 0.00 0.00 46.02 44.57 3h6s n GLY 7 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 3h6s s THR 8 N -2.05 4.79 0.19 2.61 -4.23 -1.26 -1.04 115.64 114.65 3h6s s THR 8 Ca 0.00 1.46 0.03 0.00 -1.18 0.00 0.00 61.69 62.00 3h6s s THR 8 Cb 0.00 -4.03 -0.05 0.00 1.34 0.00 0.00 72.50 69.76 3h6s s THR 8 CO 0.00 0.40 -0.00 -0.31 -0.54 0.00 0.00 174.62 174.17 3h6s s TYR 9 N -0.19 1.34 -0.06 3.99 1.51 0.76 -0.40 117.35 124.30 3h6s s TYR 9 Ca 0.35 -0.98 0.04 0.00 -1.01 0.00 0.00 57.07 55.47 3h6s s TYR 9 Cb -0.20 -0.76 -0.02 0.00 -0.11 0.00 0.00 41.96 40.87 3h6s s TYR 9 CO 0.21 -0.14 -0.17 1.03 -1.11 0.00 0.00 175.55 175.37 3h6s s ARG 10 N -3.89 2.60 -0.21 -0.62 0.52 -0.66 -0.83 118.95 115.86 3h6s s ARG 10 Ca 0.25 -0.75 -0.00 0.00 -0.52 0.00 0.00 55.73 54.71 3h6s s ARG 10 Cb 0.06 -2.35 0.02 0.00 0.52 0.00 0.00 34.95 33.20 3h6s s ARG 10 CO 0.06 0.52 -0.13 -0.51 0.02 0.00 0.00 175.30 175.26 3h6s s LEU 11 N -0.47 2.66 -0.15 2.53 1.43 -1.26 -1.76 118.68 121.66 3h6s s LEU 11 Ca 0.06 -0.72 -0.06 0.00 -1.03 0.00 0.00 54.13 52.38 3h6s s LEU 11 Cb -0.12 -1.58 -0.04 0.00 0.03 0.00 0.00 46.19 44.48 3h6s s LEU 11 CO 0.02 -0.05 0.05 -0.60 0.23 0.00 0.00 176.35 176.00 3h6s s ARG 12 N 1.32 3.67 -0.00 1.70 3.52 -0.37 -1.37 118.95 127.40 3h6s s ARG 12 Ca 0.03 -0.34 -0.30 0.00 -0.13 0.00 0.00 55.73 54.99 3h6s s ARG 12 Cb -0.15 -3.10 -0.05 0.00 -1.56 0.00 0.00 34.95 30.09 3h6s s ARG 12 CO -0.08 0.44 1.37 0.00 -0.81 0.00 0.00 175.30 176.22 3h6s s ALA 13 N -0.11 3.57 0.00 6.12 0.00 0.11 -0.90 121.76 130.54 3h6s s ALA 13 Ca 0.07 0.86 0.00 0.00 0.00 0.00 0.00 51.96 52.88 3h6s s ALA 13 Cb -0.12 -3.58 0.00 0.00 0.00 0.00 0.00 23.12 19.42 3h6s s ALA 13 CO 0.01 -0.88 0.00 1.55 0.00 0.00 0.00 175.76 176.45 3h6s n VAL 14 N 4.62 0.00 -3.76 0.00 3.14 0.30 -4.70 118.33 117.93 3h6s n VAL 14 Ca 0.13 0.00 -0.10 0.00 -2.96 0.00 0.00 64.34 61.41 3h6s n VAL 14 Cb 0.44 0.00 -0.05 0.00 -1.06 0.00 0.00 33.84 33.17 3h6s n VAL 14 CO 0.00 0.00 0.00 -0.89 -6.46 0.00 0.00 176.83 169.48 3h6s s THR 15 N -0.85 0.05 0.12 1.55 2.01 -1.22 -1.84 115.64 115.46 3h6s s THR 15 Ca 0.00 -0.87 0.19 0.00 0.31 0.00 0.00 61.69 61.31 3h6s s THR 15 Cb 0.00 -1.52 0.13 0.00 0.01 0.00 0.00 72.50 71.12 3h6s s THR 15 CO 0.00 -0.23 1.70 0.00 -0.69 0.00 0.00 174.62 175.40 3h6s h THR 16 N 2.34 0.85 0.00 -0.82 1.03 -1.48 -2.34 112.91 112.48 3h6s h THR 16 Ca -0.31 -1.58 0.00 0.00 -0.01 0.00 0.00 66.41 64.51 3h6s h THR 16 Cb 1.25 1.98 0.00 0.00 -1.07 0.00 0.00 68.15 70.32 3h6s h THR 16 CO 0.43 0.37 -1.53 -1.54 -0.01 0.00 0.00 175.52 173.24 3h6s n SER 17 N -3.47 0.38 -3.19 0.00 3.41 -1.26 -4.31 113.62 105.17 3h6s n SER 17 Ca 0.00 -0.10 -0.22 0.00 -0.26 0.00 0.00 58.87 58.29 3h6s n SER 17 Cb 0.53 1.39 -0.06 0.00 -0.26 0.00 0.00 64.21 65.82 3h6s n SER 17 CO 0.00 0.00 0.00 -3.20 -0.16 0.00 0.00 175.04 171.68 3h6s n ASN 18 N -2.18 0.41 0.00 4.04 2.85 -1.21 -4.96 115.26 114.20 3h6s n ASN 18 Ca -0.01 -2.80 0.04 0.00 -0.11 0.00 0.00 54.58 51.70 3h6s n ASN 18 Cb 0.51 -0.63 0.25 0.00 1.24 0.00 0.00 39.78 41.15 3h6s n ASN 18 CO 0.00 0.00 0.00 -0.81 -2.11 0.00 0.00 177.26 174.34 3h6s n PRO 19 N 1.03 0.25 -3.18 1.20 -0.04 -0.88 -3.40 135.00 129.98 3h6s n PRO 19 Ca 0.22 0.04 -0.10 0.00 -0.04 0.00 0.00 63.50 63.62 3h6s n PRO 19 Cb 0.57 -1.50 -0.04 0.00 -0.04 0.00 0.00 33.50 32.49 3h6s n PRO 19 CO 0.00 0.00 0.00 0.34 -0.04 0.00 0.00 175.50 175.80 3h6s s ASP 20 N -2.10 -0.19 0.00 3.54 3.68 -1.26 -4.82 116.67 115.52 3h6s s ASP 20 Ca 0.12 -1.59 0.15 0.00 2.13 0.00 0.00 52.55 53.36 3h6s s ASP 20 Cb 0.06 1.15 0.74 0.00 -1.45 0.00 0.00 42.92 43.42 3h6s s ASP 20 CO 0.11 -0.17 1.43 -2.65 0.13 0.00 0.00 175.17 174.01 3h6s n PRO 21 N 3.79 0.19 0.00 4.34 -0.02 -1.26 -5.00 135.00 137.04 3h6s n PRO 21 Ca 0.15 0.16 0.00 0.00 -2.02 0.00 0.00 63.50 61.79 3h6s n PRO 21 Cb 0.51 -1.50 0.00 0.00 -0.02 0.00 0.00 33.50 32.49 3h6s n PRO 21 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3h6s n GLY 22 N -0.01 -0.69 3.86 -1.23 0.00 -1.26 -5.04 105.19 100.82 3h6s n GLY 22 Ca 0.07 -2.08 -0.31 0.00 0.00 0.00 0.00 46.02 43.70 3h6s n GLY 22 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 3h6s s VAL 23 N 0.00 4.07 0.00 1.61 -7.23 -1.26 -4.87 120.40 112.72 3h6s s VAL 23 Ca 0.00 0.67 0.00 0.00 -1.81 0.00 0.00 61.98 60.84 3h6s s VAL 23 Cb 0.00 -3.62 0.00 0.00 0.56 0.00 0.00 36.38 33.32 3h6s s VAL 23 CO 0.00 -0.88 0.00 0.61 -0.31 0.00 0.00 175.10 174.52 3h6s n GLY 24 N -2.70 0.33 2.11 2.32 0.00 -1.26 -5.07 105.19 100.92 3h6s n GLY 24 Ca 0.07 -0.94 0.00 0.00 0.00 0.00 0.00 46.02 45.14 3h6s n GLY 24 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3h6s n GLY 25 N 0.00 -2.11 3.26 -0.02 0.00 -1.26 -4.95 105.19 100.10 3h6s n GLY 25 Ca 0.00 -1.85 -0.24 0.00 0.00 0.00 0.00 46.02 43.93 3h6s n GLY 25 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3h6s s GLU 26 N -0.16 1.19 0.17 1.61 2.02 -1.26 -4.23 118.70 118.05 3h6s s GLU 26 Ca 0.00 -1.04 0.08 0.00 0.02 0.00 0.00 54.97 54.03 3h6s s GLU 26 Cb 0.00 -1.37 -0.04 0.00 0.10 0.00 0.00 34.13 32.81 3h6s s GLU 26 CO 0.00 0.33 -0.17 0.71 0.02 0.00 0.00 175.26 176.15 3h6s s TYR 27 N -1.01 1.76 0.05 1.61 2.02 0.11 -0.72 117.35 121.17 3h6s s TYR 27 Ca 0.06 -0.49 -0.31 0.00 -0.37 0.00 0.00 57.07 55.96 3h6s s TYR 27 Cb -0.09 -0.87 -0.07 0.00 -0.40 0.00 0.00 41.96 40.53 3h6s s TYR 27 CO 0.03 0.32 1.45 0.00 -1.57 0.00 0.00 175.55 175.78 3h6s s ALA 28 N -2.23 3.61 -0.06 3.71 0.00 -0.47 -1.59 121.76 124.72 3h6s s ALA 28 Ca 0.16 1.02 -0.01 0.00 0.00 0.00 0.00 51.96 53.14 3h6s s ALA 28 Cb -0.05 -3.60 0.03 0.00 0.00 0.00 0.00 23.12 19.50 3h6s s ALA 28 CO 0.06 -0.86 0.00 -0.08 0.00 0.00 0.00 175.76 174.89 3h6s s THR 29 N 2.05 0.30 0.43 0.00 -1.32 0.21 -4.42 115.64 112.88 3h6s s THR 29 Ca 0.66 0.13 -0.25 0.00 -1.21 0.00 0.00 61.69 61.02 3h6s s THR 29 Cb -0.35 -0.44 -0.08 0.00 -1.51 0.00 0.00 72.50 70.12 3h6s s THR 29 CO 0.29 0.23 1.21 0.54 -2.21 0.00 0.00 174.62 174.68 3h6s s VAL 30 N 1.72 2.94 -0.24 5.08 0.11 -0.26 -0.16 120.40 129.59 3h6s s VAL 30 Ca 0.01 0.78 0.23 0.00 -2.93 0.00 0.00 61.98 60.06 3h6s s VAL 30 Cb -0.13 -3.43 0.50 0.00 -1.53 0.00 0.00 36.38 31.79 3h6s s VAL 30 CO -0.04 0.06 1.13 1.21 -3.33 0.00 0.00 175.10 174.13 3h6s n GLU 31 N -0.13 1.59 0.00 1.54 2.13 -1.26 -4.86 120.64 119.64 3h6s n GLU 31 Ca 0.05 -3.30 0.00 0.00 0.66 0.00 0.00 57.16 54.57 3h6s n GLU 31 Cb 0.46 -1.41 0.00 0.00 0.27 0.00 0.00 31.44 30.76 3h6s n GLU 31 CO 0.00 0.00 0.00 0.41 -0.41 0.00 0.00 177.13 177.13 3h6s n GLY 32 N -0.55 2.35 3.74 8.31 0.00 -1.26 -4.82 105.19 112.96 3h6s n GLY 32 Ca 0.06 -1.62 -0.42 0.00 0.00 0.00 0.00 46.02 44.04 3h6s n GLY 32 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3h6s n ALA 33 N 1.64 2.04 -2.23 4.61 0.00 -1.26 -1.85 120.51 123.46 3h6s n ALA 33 Ca 0.00 0.36 -0.19 0.00 0.00 0.00 0.00 53.44 53.61 3h6s n ALA 33 Cb 0.00 -2.38 -0.02 0.00 0.00 0.00 0.00 19.45 17.05 3h6s n ALA 33 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.50 178.04 3h6s n ARG 34 N 1.07 -1.72 -4.49 0.00 5.12 0.23 -4.98 116.66 111.89 3h6s n ARG 34 Ca 0.05 0.97 -0.24 0.00 -1.93 0.00 0.00 57.85 56.70 3h6s n ARG 34 Cb 0.37 -5.57 -0.10 0.00 -1.16 0.00 0.00 32.46 26.00 3h6s n ARG 34 CO 0.00 0.00 0.00 -0.65 -1.93 0.00 0.00 177.63 175.05 3h6s s GLN 35 N -4.75 1.69 0.38 5.56 -1.52 -0.77 -4.89 119.66 115.36 3h6s s GLN 35 Ca 0.00 -1.84 -0.28 0.00 -1.95 0.00 0.00 55.36 51.29 3h6s s GLN 35 Cb 0.00 -1.55 -0.10 0.00 -0.22 0.00 0.00 33.01 31.13 3h6s s GLN 35 CO 0.00 0.16 1.44 -2.14 -0.25 0.00 0.00 175.29 174.51 3h6s s PRO 36 N -3.62 4.07 0.29 2.91 0.02 -1.26 -1.58 135.00 135.84 3h6s s PRO 36 Ca 0.31 2.48 -0.29 0.00 0.02 0.00 0.00 61.00 63.51 3h6s s PRO 36 Cb 0.01 -2.92 -0.10 0.00 0.02 0.00 0.00 34.50 31.51 3h6s s PRO 36 CO 0.14 -0.52 1.12 0.08 -0.33 0.00 0.00 177.00 177.49 3h6s s VAL 37 N -1.14 3.39 0.24 3.83 1.01 -0.28 -4.40 120.40 123.05 3h6s s VAL 37 Ca 0.54 1.38 0.08 0.00 0.00 0.00 0.00 61.98 63.98 3h6s s VAL 37 Cb -0.45 -3.87 -0.04 0.00 0.00 0.00 0.00 36.38 32.02 3h6s s VAL 37 CO 0.60 0.32 0.08 -0.54 0.00 0.00 0.00 175.10 175.56 3h6s s LYS 38 N -1.55 2.59 -0.26 2.72 -0.14 0.78 -1.87 119.74 122.01 3h6s s LYS 38 Ca 0.46 -1.19 -0.10 0.00 -1.36 0.00 0.00 55.97 53.78 3h6s s LYS 38 Cb -0.32 -2.38 -0.04 0.00 -1.68 0.00 0.00 37.83 33.41 3h6s s LYS 38 CO 0.42 0.40 0.14 0.00 -0.76 0.00 0.00 175.35 175.55 3h6s s ALA 39 N -2.11 3.40 0.07 5.17 0.00 0.43 0.65 121.76 129.37 3h6s s ALA 39 Ca 0.31 -1.08 -0.07 0.00 0.00 0.00 0.00 51.96 51.12 3h6s s ALA 39 Cb -0.08 -2.31 -0.01 0.00 0.00 0.00 0.00 23.12 20.73 3h6s s ALA 39 CO 0.22 -0.48 0.14 -1.21 0.00 0.00 0.00 175.76 174.43 3h6s s GLU 40 N 1.61 0.77 0.68 0.00 0.41 -0.62 -4.79 118.70 116.76 3h6s s GLU 40 Ca 0.07 -0.97 -0.11 0.00 -0.41 0.00 0.00 54.97 53.54 3h6s s GLU 40 Cb -0.15 0.31 -0.00 0.00 -1.78 0.00 0.00 34.13 32.50 3h6s s GLU 40 CO 0.08 -0.22 1.06 -1.25 -0.49 0.00 0.00 175.26 174.43 3h6s s PRO 41 N -3.69 3.10 -1.31 0.39 0.04 -1.26 0.04 135.00 132.31 3h6s s PRO 41 Ca 0.04 0.70 -0.16 0.00 0.04 0.00 0.00 61.00 61.62 3h6s s PRO 41 Cb 0.05 -2.03 0.00 0.00 0.04 0.00 0.00 34.50 32.56 3h6s s PRO 41 CO -0.10 -0.91 2.13 0.45 0.04 0.00 0.00 177.00 178.60 3h6s n SER 42 N -2.97 3.70 -4.47 6.66 2.88 -1.26 -4.68 113.62 113.48 3h6s n SER 42 Ca 0.07 -2.81 -0.22 0.00 -1.33 0.00 0.00 58.87 54.57 3h6s n SER 42 Cb 0.55 -1.57 -0.11 0.00 -0.75 0.00 0.00 64.21 62.33 3h6s n SER 42 CO 0.00 0.00 0.00 0.42 -1.23 0.00 0.00 175.04 174.23 3h6s s THR 43 N 3.78 1.54 0.30 2.46 -4.23 -1.26 -4.94 115.64 113.30 3h6s s THR 43 Ca 0.50 -2.06 0.06 0.00 -1.18 0.00 0.00 61.69 59.01 3h6s s THR 43 Cb 0.13 -2.66 0.30 0.00 1.34 0.00 0.00 72.50 71.61 3h6s s THR 43 CO -0.03 -0.15 1.76 -0.65 -0.54 0.00 0.00 174.62 175.01 3h6s h PRO 44 N 2.14 0.65 0.00 3.99 0.11 -2.00 0.13 132.00 137.02 3h6s h PRO 44 Ca -0.41 -0.04 0.00 0.00 0.11 0.00 0.00 66.00 65.66 3h6s h PRO 44 Cb 1.24 -0.15 0.00 0.00 0.11 0.00 0.00 31.00 32.20 3h6s h PRO 44 CO 0.70 0.43 0.00 -1.35 -0.21 0.00 0.00 178.00 177.57 3h6s h PRO 45 N 0.67 0.00 0.00 1.05 0.11 -1.98 -3.27 132.00 128.58 3h6s h PRO 45 Ca 0.59 0.00 -0.03 0.00 0.11 0.00 0.00 66.00 66.67 3h6s h PRO 45 Cb 0.98 0.00 -0.01 0.00 0.11 0.00 0.00 31.00 32.08 3h6s h PRO 45 CO -0.42 0.00 -1.24 1.19 -0.21 0.00 0.00 178.00 177.32 3h6s n PHE 46 N -2.80 0.00 -0.31 0.65 3.72 -0.18 -4.81 117.46 113.74 3h6s n PHE 46 Ca 0.00 0.00 0.04 0.00 -0.05 0.00 0.00 57.45 57.44 3h6s n PHE 46 Cb 0.22 -0.14 0.11 0.00 -0.94 0.00 0.00 39.48 38.72 3h6s n PHE 46 CO 0.00 0.00 0.00 0.35 -0.05 0.00 0.00 176.76 177.06 3h6s h PHE 47 N 0.00 -0.47 0.00 1.38 3.57 -0.88 0.11 116.94 120.64 3h6s h PHE 47 Ca -0.04 0.08 0.00 0.00 3.53 0.00 0.00 57.97 61.53 3h6s h PHE 47 Cb 0.61 0.34 0.00 0.00 2.79 0.00 0.00 35.95 39.69 3h6s h PHE 47 CO 0.00 -0.38 0.00 0.93 -2.23 0.00 0.00 178.31 176.63 3h6s h GLU 48 N -0.00 0.00 -0.64 1.11 5.08 -1.87 -2.51 114.58 115.75 3h6s h GLU 48 Ca 0.42 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.78 3h6s h GLU 48 Cb 0.64 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.89 3h6s h GLU 48 CO -0.90 0.00 0.00 0.54 -1.00 0.00 0.00 179.01 177.65 3h6s n ARG 49 N -2.89 3.69 -0.11 2.33 1.74 0.37 -4.28 116.66 117.52 3h6s n ARG 49 Ca 0.00 -2.50 0.04 0.00 -0.77 0.00 0.00 57.85 54.62 3h6s n ARG 49 Cb 0.23 -1.94 0.10 0.00 -1.02 0.00 0.00 32.46 29.83 3h6s n ARG 49 CO 0.00 0.00 0.00 1.04 -1.52 0.00 0.00 177.63 177.15 3h6s n GLN 50 N 0.76 2.57 -3.87 5.56 6.02 -0.94 -1.11 117.38 126.37 3h6s n GLN 50 Ca 0.22 -1.77 -0.35 0.00 -0.01 0.00 0.00 57.00 55.09 3h6s n GLN 50 Cb 0.88 -1.18 -0.08 0.00 1.02 0.00 0.00 30.24 30.88 3h6s n GLN 50 CO 0.00 0.00 0.00 0.42 -1.01 0.00 0.00 177.06 176.47 3h6s s ILE 51 N -0.96 5.22 0.01 5.09 1.09 -1.26 -4.28 121.20 126.11 3h6s s ILE 51 Ca 0.15 0.12 0.02 0.00 -1.10 0.00 0.00 60.65 59.84 3h6s s ILE 51 Cb 0.08 -3.34 -0.01 0.00 -1.06 0.00 0.00 42.46 38.13 3h6s s ILE 51 CO 0.11 0.50 -0.07 0.26 -0.10 0.00 0.00 174.94 175.64 3h6s s TRP 52 N -0.02 0.59 -0.26 3.97 0.52 -0.01 -4.49 118.94 119.24 3h6s s TRP 52 Ca 0.09 -0.19 -0.11 0.00 0.02 0.00 0.00 56.10 55.91 3h6s s TRP 52 Cb -0.12 -0.37 -0.05 0.00 -1.15 0.00 0.00 33.47 31.78 3h6s s TRP 52 CO 0.00 -0.02 0.20 -1.14 0.02 0.00 0.00 176.95 176.01 3h6s s GLN 53 N -0.45 4.02 -0.13 4.98 2.00 0.19 -0.17 119.66 130.10 3h6s s GLN 53 Ca -0.00 -0.25 -0.03 0.00 -2.00 0.00 0.00 55.36 53.08 3h6s s GLN 53 Cb -0.04 -3.59 -0.03 0.00 0.80 0.00 0.00 33.01 30.15 3h6s s GLN 53 CO -0.00 -0.06 -0.02 0.08 -0.50 0.00 0.00 175.29 174.79 3h6s s VAL 54 N 1.40 4.07 -0.09 1.34 1.01 -0.21 -0.49 120.40 127.43 3h6s s VAL 54 Ca 0.08 -0.31 -0.04 0.00 0.00 0.00 0.00 61.98 61.71 3h6s s VAL 54 Cb -0.15 -2.75 0.05 0.00 0.00 0.00 0.00 36.38 33.53 3h6s s VAL 54 CO 0.08 0.53 0.20 -0.89 0.00 0.00 0.00 175.10 175.01 3h6s s THR 55 N -0.12 -0.16 0.07 3.92 2.01 -0.57 -1.86 115.64 118.93 3h6s s THR 55 Ca 0.03 0.23 -0.30 0.00 0.31 0.00 0.00 61.69 61.96 3h6s s THR 55 Cb -0.13 -0.33 -0.05 0.00 0.01 0.00 0.00 72.50 72.01 3h6s s THR 55 CO 0.02 0.10 1.05 -0.60 -0.69 0.00 0.00 174.62 174.50 3h6s s ARG 56 N 1.69 4.56 0.00 4.92 3.52 -1.26 -0.89 118.95 131.49 3h6s s ARG 56 Ca -0.04 1.57 0.00 0.00 -0.13 0.00 0.00 55.73 57.13 3h6s s ARG 56 Cb -0.11 -3.38 0.00 0.00 -1.56 0.00 0.00 34.95 29.89 3h6s s ARG 56 CO -0.07 -0.03 0.00 0.09 -0.81 0.00 0.00 175.30 174.48 3h6s n ASN 57 N 3.43 0.34 -4.61 -2.12 5.03 0.35 -4.97 115.26 112.71 3h6s n ASN 57 Ca 0.05 -0.59 -0.39 0.00 0.87 0.00 0.00 54.58 54.52 3h6s n ASN 57 Cb 0.49 0.00 -0.09 0.00 -1.02 0.00 0.00 39.78 39.16 3h6s n ASN 57 CO 0.00 0.00 0.00 -0.55 -1.83 0.00 0.00 177.26 174.88 3h6s s SER 58 N -0.86 6.25 0.00 6.41 0.15 -1.26 -3.72 113.70 120.67 3h6s s SER 58 Ca 0.00 0.29 0.00 0.00 0.70 0.00 0.00 55.95 56.94 3h6s s SER 58 Cb 0.00 -2.20 0.00 0.00 -1.71 0.00 0.00 66.02 62.11 3h6s s SER 58 CO 0.00 -0.15 0.00 -0.67 1.20 0.00 0.00 173.24 173.62 3h6s n ASP 59 N 5.15 0.00 -2.94 5.45 -0.08 -1.26 -4.78 116.55 118.09 3h6s n ASP 59 Ca -0.09 0.00 0.00 0.00 -1.51 0.00 0.00 54.79 53.19 3h6s n ASP 59 Cb 0.51 0.00 0.00 0.00 2.34 0.00 0.00 41.12 43.97 3h6s n ASP 59 CO 0.00 0.00 0.00 0.61 0.12 0.00 0.00 177.20 177.93 3h6s n GLY 60 N 0.39 0.33 3.81 0.27 0.00 -1.24 -4.75 105.19 104.00 3h6s n GLY 60 Ca 0.00 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.65 3h6s n GLY 60 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 3h6s s GLN 61 N 1.11 3.89 0.16 1.61 -0.21 -1.26 -4.77 119.66 120.19 3h6s s GLN 61 Ca 0.00 0.14 0.03 0.00 0.02 0.00 0.00 55.36 55.54 3h6s s GLN 61 Cb 0.00 -3.28 -0.03 0.00 1.00 0.00 0.00 33.01 30.69 3h6s s GLN 61 CO 0.00 0.56 0.29 -1.12 -2.12 0.00 0.00 175.29 172.90 3h6s s SER 62 N -0.52 6.34 0.19 5.90 0.01 0.19 -0.49 113.70 125.31 3h6s s SER 62 Ca 0.18 0.16 0.08 0.00 1.31 0.00 0.00 55.95 57.68 3h6s s SER 62 Cb -0.14 -1.91 -0.04 0.00 0.21 0.00 0.00 66.02 64.14 3h6s s SER 62 CO 0.07 0.04 0.00 0.42 0.41 0.00 0.00 173.24 174.18 3h6s s THR 63 N -1.77 3.71 -0.27 1.44 -4.23 -0.06 -0.31 115.64 114.14 3h6s s THR 63 Ca 0.34 -1.47 0.00 0.00 -1.18 0.00 0.00 61.69 59.38 3h6s s THR 63 Cb -0.11 -2.88 0.08 0.00 1.34 0.00 0.00 72.50 70.93 3h6s s THR 63 CO 0.29 -0.14 0.03 -0.63 -0.54 0.00 0.00 174.62 173.62 3h6s s ILE 64 N -1.80 1.32 0.10 2.99 1.01 -1.26 -1.51 121.20 122.06 3h6s s ILE 64 Ca 0.28 -1.40 0.09 0.00 0.00 0.00 0.00 60.65 59.62 3h6s s ILE 64 Cb -0.09 -1.82 -0.04 0.00 0.01 0.00 0.00 42.46 40.52 3h6s s ILE 64 CO 0.19 -0.40 -0.23 -0.54 0.00 0.00 0.00 174.94 173.96 3h6s s LYS 65 N 1.44 1.69 -0.10 2.79 1.02 0.35 -0.10 119.74 126.83 3h6s s LYS 65 Ca 0.03 -1.20 -0.19 0.00 0.02 0.00 0.00 55.97 54.63 3h6s s LYS 65 Cb -0.18 -2.02 -0.04 0.00 -0.52 0.00 0.00 37.83 35.06 3h6s s LYS 65 CO -0.13 0.48 0.53 -0.47 -0.92 0.00 0.00 175.35 174.84 3h6s s TYR 66 N -1.02 3.54 0.49 3.18 5.04 -1.02 0.56 117.35 128.13 3h6s s TYR 66 Ca 0.15 0.99 -0.15 0.00 -2.44 0.00 0.00 57.07 55.62 3h6s s TYR 66 Cb -0.10 -2.60 -0.07 0.00 0.35 0.00 0.00 41.96 39.54 3h6s s TYR 66 CO 0.06 0.18 0.92 -0.65 -1.34 0.00 0.00 175.55 174.73 3h6s s GLN 67 N 0.55 3.89 0.00 4.97 -0.21 -1.26 -4.55 119.66 123.05 3h6s s GLN 67 Ca 0.29 0.81 0.00 0.00 0.02 0.00 0.00 55.36 56.47 3h6s s GLN 67 Cb -0.16 -2.21 0.00 0.00 1.00 0.00 0.00 33.01 31.64 3h6s s GLN 67 CO 0.12 -0.21 0.00 0.41 -2.12 0.00 0.00 175.29 173.49 3h6s n GLY 68 N -1.54 0.83 2.57 3.09 0.00 -1.26 -5.00 105.19 103.88 3h6s n GLY 68 Ca 0.05 -2.29 -0.09 0.00 0.00 0.00 0.00 46.02 43.69 3h6s n GLY 68 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 3h6s n LEU 69 N 0.00 -0.33 0.00 0.99 4.77 -1.26 -4.69 117.00 116.48 3h6s n LEU 69 Ca 0.00 0.22 0.00 0.00 -0.03 0.00 0.00 56.01 56.20 3h6s n LEU 69 Cb 0.00 -2.12 0.00 0.00 -2.33 0.00 0.00 43.42 38.97 3h6s n LEU 69 CO 0.00 -0.77 0.00 -3.20 -1.33 0.00 0.00 177.39 172.09 3h6s n ASN 70 N -0.59 0.00 0.00 -1.43 2.85 -1.26 -4.05 115.26 110.78 3h6s n ASN 70 Ca -0.09 0.00 0.00 0.00 -0.11 0.00 0.00 54.58 54.38 3h6s n ASN 70 Cb 0.45 0.00 0.00 0.00 1.24 0.00 0.00 39.78 41.47 3h6s n ASN 70 CO 0.00 0.00 0.00 0.00 -2.11 0.00 0.00 177.26 175.15 3h6s n ALA 71 N 4.58 0.07 0.40 5.20 0.00 -1.26 -4.77 120.51 124.73 3h6s n ALA 71 Ca 0.00 0.00 0.03 0.00 0.00 0.00 0.00 53.44 53.47 3h6s n ALA 71 Cb 0.00 0.00 0.17 0.00 0.00 0.00 0.00 19.45 19.62 3h6s n ALA 71 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 177.50 177.15 3h6s n PRO 72 N 0.00 0.20 -2.49 0.00 -0.05 -1.26 -3.18 135.00 128.21 3h6s n PRO 72 Ca 0.00 0.00 -0.24 0.00 -0.05 0.00 0.00 63.50 63.21 3h6s n PRO 72 Cb 0.00 -1.44 0.01 0.00 -0.05 0.00 0.00 33.50 32.02 3h6s n PRO 72 CO 0.00 0.00 0.00 1.19 -0.05 0.00 0.00 175.50 176.64 3h6s n PHE 73 N -0.94 2.99 -2.65 0.54 3.72 -1.26 -5.02 117.46 114.85 3h6s n PHE 73 Ca 0.04 -3.01 -0.43 0.00 -0.05 0.00 0.00 57.45 54.00 3h6s n PHE 73 Cb 0.02 -0.14 -0.02 0.00 -0.94 0.00 0.00 39.48 38.40 3h6s n PHE 73 CO 0.00 0.00 0.00 -1.21 -0.05 0.00 0.00 176.76 175.50 3h6s s GLU 74 N -3.48 4.22 0.14 -1.08 0.41 -1.19 -4.71 118.70 113.01 3h6s s GLU 74 Ca 0.44 1.32 0.05 0.00 -0.41 0.00 0.00 54.97 56.38 3h6s s GLU 74 Cb 0.41 -3.66 -0.04 0.00 -1.78 0.00 0.00 34.13 29.06 3h6s s GLU 74 CO -0.14 -0.68 0.07 1.52 -0.49 0.00 0.00 175.26 175.54 3h6s s TYR 75 N 3.30 3.06 0.00 1.61 -0.85 -1.26 -4.35 117.35 118.86 3h6s s TYR 75 Ca 0.45 -0.03 0.00 0.00 -0.52 0.00 0.00 57.07 56.97 3h6s s TYR 75 Cb -0.15 -1.51 0.00 0.00 0.38 0.00 0.00 41.96 40.68 3h6s s TYR 75 CO 0.08 0.51 0.00 0.41 -1.52 0.00 0.00 175.55 175.03 3h6s n GLY 76 N 0.03 1.61 3.64 5.49 0.00 0.30 -2.43 105.19 113.83 3h6s n GLY 76 Ca -0.09 -0.85 -0.52 0.00 0.00 0.00 0.00 46.02 44.55 3h6s n GLY 76 CO 0.00 0.00 0.00 0.69 0.00 0.00 0.00 173.32 174.01 3h6s n PHE 77 N 0.00 1.82 -3.87 1.61 3.01 0.86 -1.48 117.46 119.41 3h6s n PHE 77 Ca 0.00 0.51 -0.10 0.00 1.01 0.00 0.00 57.45 58.87 3h6s n PHE 77 Cb 0.00 -2.42 -0.09 0.00 -0.01 0.00 0.00 39.48 36.96 3h6s n PHE 77 CO 0.00 0.00 0.00 0.45 1.01 0.00 0.00 176.76 178.22 3h6s s SER 78 N 1.59 0.07 0.06 4.37 0.15 -1.26 -0.83 113.70 117.84 3h6s s SER 78 Ca 0.88 -0.39 -0.07 0.00 0.70 0.00 0.00 55.95 57.07 3h6s s SER 78 Cb -0.93 0.27 -0.01 0.00 -1.71 0.00 0.00 66.02 63.64 3h6s s SER 78 CO 0.51 -0.53 0.14 -0.72 1.20 0.00 0.00 173.24 173.83 3h6s s TYR 79 N -2.47 0.18 0.00 3.44 -0.85 -1.26 -4.66 117.35 111.73 3h6s s TYR 79 Ca -0.06 -0.53 0.00 0.00 -0.52 0.00 0.00 57.07 55.96 3h6s s TYR 79 Cb -0.02 -0.11 0.00 0.00 0.38 0.00 0.00 41.96 42.21 3h6s s TYR 79 CO -0.04 -0.44 0.00 -3.47 -1.52 0.00 0.00 175.55 170.08 3h6s n ASP 80 N 0.41 0.00 -4.38 -0.18 4.64 -1.26 -4.95 116.55 110.83 3h6s n ASP 80 Ca -0.17 0.00 -0.26 0.00 -1.38 0.00 0.00 54.79 52.98 3h6s n ASP 80 Cb 0.60 0.00 0.15 0.00 -1.04 0.00 0.00 41.12 40.83 3h6s n ASP 80 CO 0.00 0.00 0.00 -1.10 -0.82 0.00 0.00 177.20 175.28 3h6s s GLN 81 N 0.83 1.08 0.00 -0.67 1.11 -1.26 -5.26 119.66 115.50 3h6s s GLN 81 Ca 0.00 -0.98 0.00 0.00 0.01 0.00 0.00 55.36 54.39 3h6s s GLN 81 Cb 0.00 -2.14 0.00 0.00 -1.01 0.00 0.00 33.01 29.86 3h6s s GLN 81 CO 0.00 -1.95 0.00 -0.85 0.01 0.00 0.00 175.29 172.50 3h6s n GLU 83 N -3.26 0.00 -1.63 2.91 0.28 -1.26 -5.04 120.64 112.64 3h6s n GLU 83 Ca 0.17 0.00 -0.54 0.00 -0.16 0.00 0.00 57.16 56.63 3h6s n GLU 83 Cb 0.60 0.00 -0.06 0.00 1.43 0.00 0.00 31.44 33.41 3h6s n GLU 83 CO 0.00 0.00 0.00 0.94 -0.16 0.00 0.00 177.13 177.91 3h6s n GLN 84 N -0.94 1.15 -1.12 3.44 -0.06 -1.26 -1.30 117.38 117.29 3h6s n GLN 84 Ca 0.00 0.42 -0.04 0.00 -2.00 0.00 0.00 57.00 55.38 3h6s n GLN 84 Cb 0.00 -2.08 -0.02 0.00 -4.06 0.00 0.00 30.24 24.09 3h6s n GLN 84 CO 0.00 0.00 0.00 0.09 -0.20 0.00 0.00 177.06 176.95 3h6s n ASN 85 N 3.45 -4.95 -4.77 1.69 3.02 0.17 -4.99 115.26 108.88 3h6s n ASN 85 Ca 0.21 0.11 -0.40 0.00 -0.03 0.00 0.00 54.58 54.46 3h6s n ASN 85 Cb 0.17 -2.82 -0.01 0.00 -0.61 0.00 0.00 39.78 36.51 3h6s n ASN 85 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 3h6s s ALA 86 N -1.68 3.45 0.40 5.41 0.00 -0.42 -4.68 121.76 124.24 3h6s s ALA 86 Ca 0.00 1.35 -0.25 0.00 0.00 0.00 0.00 51.96 53.06 3h6s s ALA 86 Cb 0.00 -3.52 -0.08 0.00 0.00 0.00 0.00 23.12 19.52 3h6s s ALA 86 CO 0.00 -0.82 1.16 -1.25 0.00 0.00 0.00 175.76 174.85 3h6s s PRO 87 N -2.01 4.05 1.00 0.00 0.04 -1.26 -0.65 135.00 136.18 3h6s s PRO 87 Ca 0.52 1.81 -0.16 0.00 0.04 0.00 0.00 61.00 63.21 3h6s s PRO 87 Cb -0.41 -2.65 0.21 0.00 0.04 0.00 0.00 34.50 31.68 3h6s s PRO 87 CO 0.55 -0.31 1.28 0.08 0.04 0.00 0.00 177.00 178.63 3h6s s VAL 88 N -1.44 1.92 -0.39 -0.36 1.01 -0.42 -4.79 120.40 115.93 3h6s s VAL 88 Ca 0.57 0.00 0.01 0.00 0.00 0.00 0.00 61.98 62.56 3h6s s VAL 88 Cb -0.30 -2.90 0.12 0.00 0.00 0.00 0.00 36.38 33.31 3h6s s VAL 88 CO 0.37 0.00 0.19 0.00 0.00 0.00 0.00 175.10 175.67 3h6s s ALA 90 N -3.71 1.85 0.00 5.51 0.00 -0.62 -1.13 121.76 123.67 3h6s s ALA 90 Ca 0.73 -2.25 0.00 0.00 0.00 0.00 0.00 51.96 50.44 3h6s s ALA 90 Cb -0.05 -1.78 0.00 0.00 0.00 0.00 0.00 23.12 21.28 3h6s s ALA 90 CO 0.53 -1.95 0.00 0.41 0.00 0.00 0.00 175.76 174.76 3h6s n GLY 91 N 3.99 5.50 3.66 0.00 0.00 -0.55 0.77 105.19 118.58 3h6s n GLY 91 Ca 0.06 -1.12 -0.42 0.00 0.00 0.00 0.00 46.02 44.54 3h6s n GLY 91 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 3h6s s ASP 92 N 1.00 6.60 -0.46 1.61 2.15 -1.26 -0.54 116.67 125.77 3h6s s ASP 92 Ca 0.00 2.39 -0.35 0.00 0.43 0.00 0.00 52.55 55.02 3h6s s ASP 92 Cb 0.00 -2.54 -0.13 0.00 -0.30 0.00 0.00 42.92 39.95 3h6s s ASP 92 CO 0.00 -0.96 2.27 -2.65 -0.17 0.00 0.00 175.17 173.66 3h6s n PRO 93 N 7.10 0.81 -2.82 4.34 -0.02 -1.26 -4.55 135.00 138.60 3h6s n PRO 93 Ca 0.18 0.19 -0.24 0.00 -2.02 0.00 0.00 63.50 61.61 3h6s n PRO 93 Cb 0.42 -2.33 0.02 0.00 -0.02 0.00 0.00 33.50 31.58 3h6s n PRO 93 CO 0.00 0.00 0.00 0.15 1.98 0.00 0.00 175.50 177.63 3h6s s LYS 94 N 6.74 3.03 0.08 -0.52 -0.14 -0.01 -4.99 119.74 123.93 3h6s s LYS 94 Ca 1.13 -0.35 -0.20 0.00 -1.36 0.00 0.00 55.97 55.19 3h6s s LYS 94 Cb -0.91 -2.48 -0.07 0.00 -1.68 0.00 0.00 37.83 32.69 3h6s s LYS 94 CO 0.49 -0.38 0.59 -1.21 -0.76 0.00 0.00 175.35 174.07 3h6s s GLU 95 N -4.67 4.23 0.25 1.68 2.02 -1.26 -4.46 118.70 116.49 3h6s s GLU 95 Ca 0.50 0.77 0.07 0.00 0.02 0.00 0.00 54.97 56.33 3h6s s GLU 95 Cb -0.10 -3.24 -0.05 0.00 0.10 0.00 0.00 34.13 30.83 3h6s s GLU 95 CO 0.40 0.63 -0.09 0.71 0.02 0.00 0.00 175.26 176.92 3h6s s TYR 96 N -1.08 1.86 -0.25 1.61 1.51 0.58 -4.32 117.35 117.26 3h6s s TYR 96 Ca 0.30 -0.65 -0.06 0.00 -1.01 0.00 0.00 57.07 55.65 3h6s s TYR 96 Cb -0.20 -0.98 -0.02 0.00 -0.11 0.00 0.00 41.96 40.65 3h6s s TYR 96 CO 0.20 0.32 0.04 0.42 -1.11 0.00 0.00 175.55 175.41 3h6s s ILE 97 N -2.99 4.04 -0.22 2.71 1.01 -0.05 -0.64 121.20 125.07 3h6s s ILE 97 Ca 0.27 -0.30 -0.12 0.00 0.00 0.00 0.00 60.65 60.50 3h6s s ILE 97 Cb 0.02 -2.90 -0.05 0.00 0.01 0.00 0.00 42.46 39.54 3h6s s ILE 97 CO 0.10 0.34 0.22 -0.76 0.00 0.00 0.00 174.94 174.84 3h6s s LEU 98 N 1.57 4.15 -0.22 2.97 2.01 -1.26 -0.84 118.68 127.06 3h6s s LEU 98 Ca 0.06 0.25 -0.00 0.00 0.01 0.00 0.00 54.13 54.45 3h6s s LEU 98 Cb -0.15 -2.22 0.02 0.00 0.01 0.00 0.00 46.19 43.85 3h6s s LEU 98 CO 0.02 0.05 -0.13 -1.58 1.01 0.00 0.00 176.35 175.72 3h6s s GLN 99 N 0.98 2.90 0.17 1.70 0.74 -0.20 -4.91 119.66 121.04 3h6s s GLN 99 Ca 0.11 -0.91 -0.32 0.00 0.05 0.00 0.00 55.36 54.29 3h6s s GLN 99 Cb -0.13 -2.79 -0.11 0.00 1.10 0.00 0.00 33.01 31.07 3h6s s GLN 99 CO 0.04 -0.31 1.79 -1.17 -0.55 0.00 0.00 175.29 175.09 3h6s s LEU 100 N 1.30 4.39 0.09 3.68 1.98 -1.26 -0.98 118.68 127.88 3h6s s LEU 100 Ca 0.02 2.83 -0.30 0.00 -2.89 0.00 0.00 54.13 53.79 3h6s s LEU 100 Cb -0.15 -3.58 -0.05 0.00 0.66 0.00 0.00 46.19 43.06 3h6s s LEU 100 CO -0.08 -1.00 0.96 0.68 -1.89 0.00 0.00 176.35 175.03 3h6s s VAL 101 N 1.98 4.56 0.46 1.68 -7.23 0.68 -4.87 120.40 117.67 3h6s s VAL 101 Ca 0.78 2.07 -0.24 0.00 -1.81 0.00 0.00 61.98 62.78 3h6s s VAL 101 Cb -0.48 -4.32 -0.07 0.00 0.56 0.00 0.00 36.38 32.06 3h6s s VAL 101 CO 0.34 0.29 1.32 -2.16 -0.31 0.00 0.00 175.10 174.59 3h6s s PRO 102 N 0.16 3.63 0.00 4.82 0.04 -1.26 -2.84 135.00 139.55 3h6s s PRO 102 Ca 0.48 2.17 0.00 0.00 0.04 0.00 0.00 61.00 63.69 3h6s s PRO 102 Cb -0.23 -2.53 0.00 0.00 0.04 0.00 0.00 34.50 31.78 3h6s s PRO 102 CO 0.30 -0.78 0.00 0.43 0.04 0.00 0.00 177.00 176.99 3h6s n SER 103 N -0.38 -2.36 -3.90 6.66 7.64 -1.26 -5.02 113.62 115.00 3h6s n SER 103 Ca 0.07 0.00 -0.11 0.00 1.01 0.00 0.00 58.87 59.84 3h6s n SER 103 Cb 0.44 -0.40 -0.11 0.00 -1.01 0.00 0.00 64.21 63.13 3h6s n SER 103 CO 0.00 0.00 0.00 -0.89 -3.01 0.00 0.00 175.04 171.14 3h6s s THR 104 N -2.00 0.07 -0.35 0.44 2.01 -1.13 -5.02 115.64 109.66 3h6s s THR 104 Ca 0.00 -0.55 0.21 0.00 0.31 0.00 0.00 61.69 61.67 3h6s s THR 104 Cb 0.00 -0.26 -0.30 0.00 0.01 0.00 0.00 72.50 71.95 3h6s s THR 104 CO 0.00 -0.30 0.61 0.35 -0.69 0.00 0.00 174.62 174.59 3h6s n THR 105 N 2.03 0.00 -1.67 -0.82 -2.24 -1.26 -4.72 114.28 105.60 3h6s n THR 105 Ca -0.20 -0.33 0.00 0.00 -2.27 0.00 0.00 64.05 61.25 3h6s n THR 105 Cb 0.57 0.34 0.00 0.00 -2.10 0.00 0.00 70.33 69.13 3h6s n THR 105 CO 0.00 0.00 0.00 -0.90 -0.57 0.00 0.00 175.07 173.60 3h6s n ASP 106 N -2.00 0.00 -4.69 3.42 3.85 -1.26 -4.62 116.55 111.25 3h6s n ASP 106 Ca -0.01 -1.37 -0.36 0.00 -0.71 0.00 0.00 54.79 52.34 3h6s n ASP 106 Cb 0.49 -0.07 -0.09 0.00 -1.35 0.00 0.00 41.12 40.10 3h6s n ASP 106 CO 0.00 0.00 0.00 -0.69 -1.01 0.00 0.00 177.20 175.50 3h6s s VAL 107 N 0.00 5.37 0.02 2.12 1.01 -1.26 -0.79 120.40 126.87 3h6s s VAL 107 Ca 0.00 0.24 0.06 0.00 0.00 0.00 0.00 61.98 62.28 3h6s s VAL 107 Cb 0.00 -3.51 -0.02 0.00 0.00 0.00 0.00 36.38 32.85 3h6s s VAL 107 CO 0.00 0.38 -0.19 -0.31 0.00 0.00 0.00 175.10 174.98 3h6s s TYR 108 N 0.74 1.68 -0.02 5.22 2.02 -0.30 -0.23 117.35 126.46 3h6s s TYR 108 Ca 0.09 -0.35 -0.24 0.00 -0.37 0.00 0.00 57.07 56.20 3h6s s TYR 108 Cb -0.12 -1.03 -0.04 0.00 -0.40 0.00 0.00 41.96 40.36 3h6s s TYR 108 CO 0.02 0.04 0.73 0.42 -1.57 0.00 0.00 175.55 175.19 3h6s s ILE 109 N -0.67 4.92 -0.40 2.71 1.01 -0.15 -0.07 121.20 128.54 3h6s s ILE 109 Ca 0.07 1.54 -0.13 0.00 0.00 0.00 0.00 60.65 62.12 3h6s s ILE 109 Cb -0.08 -4.08 0.03 0.00 0.01 0.00 0.00 42.46 38.35 3h6s s ILE 109 CO 0.01 0.30 0.27 -0.63 0.00 0.00 0.00 174.94 174.89 3h6s s ILE 110 N 0.44 4.91 -0.12 2.92 1.01 -1.26 -1.04 121.20 128.05 3h6s s ILE 110 Ca 0.38 -0.85 -0.04 0.00 0.00 0.00 0.00 60.65 60.15 3h6s s ILE 110 Cb -0.19 -3.78 -0.03 0.00 0.01 0.00 0.00 42.46 38.46 3h6s s ILE 110 CO 0.20 -0.33 0.02 -0.13 0.00 0.00 0.00 174.94 174.70 3h6s s ARG 111 N 1.61 3.39 0.06 2.79 0.52 -0.02 -1.26 118.95 126.04 3h6s s ARG 111 Ca 0.03 -0.39 -0.30 0.00 -0.52 0.00 0.00 55.73 54.55 3h6s s ARG 111 Cb -0.20 -2.95 -0.05 0.00 0.52 0.00 0.00 34.95 32.27 3h6s s ARG 111 CO 0.08 0.52 1.15 0.00 0.02 0.00 0.00 175.30 177.07 3h6s s ALA 112 N -0.35 3.35 -1.14 2.13 0.00 -0.58 -0.87 121.76 124.29 3h6s s ALA 112 Ca 0.08 0.79 -0.21 0.00 0.00 0.00 0.00 51.96 52.62 3h6s s ALA 112 Cb -0.12 -3.42 -0.06 0.00 0.00 0.00 0.00 23.12 19.52 3h6s s ALA 112 CO 0.02 -0.38 1.91 -0.35 0.00 0.00 0.00 175.76 176.96 3h6s n PRO 113 N 3.81 2.05 -1.87 0.00 -0.04 -1.26 -4.53 135.00 133.15 3h6s n PRO 113 Ca 0.08 -2.53 0.02 0.00 -0.04 0.00 0.00 63.50 61.03 3h6s n PRO 113 Cb 0.47 -3.46 0.02 0.00 -0.04 0.00 0.00 33.50 30.49 3h6s n PRO 113 CO 0.00 0.00 0.00 1.51 -0.04 0.00 0.00 175.50 176.97 3h6s n ILE 114 N 6.86 0.35 -0.15 0.52 0.13 -1.26 -4.96 119.36 120.84 3h6s n ILE 114 Ca 0.47 -1.42 -0.07 0.00 -1.10 0.00 0.00 62.75 60.63 3h6s n ILE 114 Cb 0.44 1.04 0.09 0.00 -0.84 0.00 0.00 39.64 40.37 3h6s n ILE 114 CO 0.00 0.00 0.00 1.56 2.80 0.00 0.00 176.55 180.91 3h6s h GLN 115 N 1.34 0.92 0.00 9.51 7.50 -1.80 -3.15 115.11 129.43 3h6s h GLN 115 Ca -0.25 -0.28 0.00 0.00 0.50 0.00 0.00 58.65 58.62 3h6s h GLN 115 Cb 1.65 -0.09 0.00 0.00 0.05 0.00 0.00 27.48 29.09 3h6s h GLN 115 CO 0.07 0.92 0.02 0.54 -1.50 0.00 0.00 178.83 178.88 3h6s n ARG 116 N -4.19 0.00 0.10 1.46 1.74 -1.26 -1.02 116.66 113.49 3h6s n ARG 116 Ca 0.03 0.23 0.13 0.00 -0.77 0.00 0.00 57.85 57.47 3h6s n ARG 116 Cb 0.33 -1.52 0.40 0.00 -1.02 0.00 0.00 32.46 30.66 3h6s n ARG 116 CO 0.00 0.00 0.00 0.28 -1.52 0.00 0.00 177.63 176.39 3h6s n VAL 117 N -1.21 0.57 -0.31 1.55 0.31 -1.19 -4.93 118.33 113.11 3h6s n VAL 117 Ca 0.00 -0.28 0.00 0.00 -0.01 0.00 0.00 64.34 64.05 3h6s n VAL 117 Cb 0.02 -0.57 0.00 0.00 -0.91 0.00 0.00 33.84 32.38 3h6s n VAL 117 CO 0.00 0.00 0.00 0.61 -1.32 0.00 0.00 176.83 176.12 3h6s n GLY 118 N 1.31 0.74 3.14 2.92 0.00 -0.19 -5.09 105.19 108.03 3h6s n GLY 118 Ca 0.06 0.00 -0.15 0.00 0.00 0.00 0.00 46.02 45.93 3h6s n GLY 118 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 3h6s s VAL 119 N -2.34 0.84 -0.13 1.61 -7.23 -1.26 -4.41 120.40 107.48 3h6s s VAL 119 Ca 0.00 -1.38 -0.17 0.00 -1.81 0.00 0.00 61.98 58.62 3h6s s VAL 119 Cb 0.00 -1.05 -0.04 0.00 0.56 0.00 0.00 36.38 35.85 3h6s s VAL 119 CO 0.00 -0.43 0.43 -1.81 -0.31 0.00 0.00 175.10 172.98 3h6s s ASP 120 N -2.00 6.61 -0.25 4.85 -0.00 0.18 -4.43 116.67 121.63 3h6s s ASP 120 Ca -0.01 0.72 -0.02 0.00 -0.00 0.00 0.00 52.55 53.24 3h6s s ASP 120 Cb -0.07 -2.26 0.02 0.00 -0.00 0.00 0.00 42.92 40.62 3h6s s ASP 120 CO 0.01 0.02 -0.06 -0.69 -0.00 0.00 0.00 175.17 174.45 3h6s s VAL 121 N 0.63 2.93 0.06 -1.27 1.01 -1.26 -0.89 120.40 121.61 3h6s s VAL 121 Ca 0.23 -1.00 0.07 0.00 0.00 0.00 0.00 61.98 61.28 3h6s s VAL 121 Cb -0.15 -2.48 -0.03 0.00 0.00 0.00 0.00 36.38 33.72 3h6s s VAL 121 CO 0.09 0.20 -0.20 -1.61 0.00 0.00 0.00 175.10 173.57 3h6s s GLU 122 N 1.33 1.26 -0.36 2.72 2.02 -0.26 -1.53 118.70 123.88 3h6s s GLU 122 Ca 0.00 -0.98 -0.29 0.00 0.02 0.00 0.00 54.97 53.73 3h6s s GLU 122 Cb -0.17 -1.40 0.01 0.00 0.10 0.00 0.00 34.13 32.68 3h6s s GLU 122 CO -0.04 0.35 1.32 0.08 0.02 0.00 0.00 175.26 176.98 3h6s s VAL 123 N -0.91 4.08 0.00 2.63 1.01 -0.39 0.62 120.40 127.44 3h6s s VAL 123 Ca 0.06 1.17 0.00 0.00 0.00 0.00 0.00 61.98 63.21 3h6s s VAL 123 Cb -0.09 -4.23 0.00 0.00 0.00 0.00 0.00 36.38 32.06 3h6s s VAL 123 CO 0.02 -0.63 0.00 0.61 0.00 0.00 0.00 175.10 175.10 3h6s n GLY 124 N 4.62 6.97 2.98 4.51 0.00 0.15 -4.62 105.19 119.79 3h6s n GLY 124 Ca 0.15 -1.92 -0.13 0.00 0.00 0.00 0.00 46.02 44.12 3h6s n GLY 124 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 3h6s s VAL 125 N 1.12 -0.01 -0.06 1.61 1.01 -1.26 -0.62 120.40 122.19 3h6s s VAL 125 Ca 0.00 0.05 -0.01 0.00 0.00 0.00 0.00 61.98 62.02 3h6s s VAL 125 Cb 0.00 -0.19 0.03 0.00 0.00 0.00 0.00 36.38 36.22 3h6s s VAL 125 CO 0.00 0.02 0.00 -1.58 0.00 0.00 0.00 175.10 173.54 3h6s s GLN 126 N 0.35 0.52 7.63 2.72 0.74 -0.50 -4.88 119.66 126.23 3h6s s GLN 126 Ca -0.02 0.12 0.00 0.00 0.05 0.00 0.00 55.36 55.51 3h6s s GLN 126 Cb -0.04 -0.87 0.00 0.00 1.10 0.00 0.00 33.01 33.20 3h6s s GLN 126 CO -0.01 -0.28 0.00 0.41 -0.55 0.00 0.00 175.29 174.86 3h6s n GLY 127 N 5.01 3.43 0.63 2.59 0.00 -1.26 -1.49 105.19 114.10 3h6s n GLY 127 Ca -0.09 0.06 0.06 0.00 0.00 0.00 0.00 46.02 46.04 3h6s n GLY 127 CO 0.00 0.00 0.00 0.70 0.00 0.00 0.00 173.32 174.02 3h6s n ASN 128 N 9.47 1.64 -4.49 1.61 4.13 -1.26 -4.95 115.26 121.41 3h6s n ASN 128 Ca 0.00 -3.37 -0.33 0.00 1.68 0.00 0.00 54.58 52.56 3h6s n ASN 128 Cb 0.00 -0.46 -0.13 0.00 -1.54 0.00 0.00 39.78 37.65 3h6s n ASN 128 CO 0.00 0.00 0.00 0.20 0.28 0.00 0.00 177.26 177.74 3h6s s ASN 129 N -2.87 4.18 0.07 6.41 -0.87 -0.56 -0.43 114.94 120.87 3h6s s ASN 129 Ca 0.34 -0.17 -0.30 0.00 -1.57 0.00 0.00 52.86 51.16 3h6s s ASN 129 Cb 0.34 -1.03 -0.05 0.00 -0.02 0.00 0.00 41.25 40.49 3h6s s ASN 129 CO -0.06 0.32 1.02 -0.76 -2.57 0.00 0.00 177.10 175.05 3h6s s LEU 130 N -0.60 4.43 0.19 0.60 1.02 -0.78 -1.41 118.68 122.13 3h6s s LEU 130 Ca 0.09 1.81 0.02 0.00 0.02 0.00 0.00 54.13 56.06 3h6s s LEU 130 Cb -0.11 -3.58 -0.05 0.00 0.02 0.00 0.00 46.19 42.47 3h6s s LEU 130 CO 0.01 -0.21 0.01 0.68 0.02 0.00 0.00 176.35 176.86 3h6s s VAL 131 N 0.50 0.72 -0.12 -1.59 -7.23 0.21 -1.30 120.40 111.59 3h6s s VAL 131 Ca 0.51 -1.99 -0.24 0.00 -1.81 0.00 0.00 61.98 58.45 3h6s s VAL 131 Cb -0.24 -2.18 -0.03 0.00 0.56 0.00 0.00 36.38 34.49 3h6s s VAL 131 CO 0.30 -0.42 0.73 -0.31 -0.31 0.00 0.00 175.10 175.08 3h6s s TYR 132 N -3.63 3.49 -0.15 2.82 1.51 0.18 0.30 117.35 121.87 3h6s s TYR 132 Ca 0.25 1.20 -0.04 0.00 -1.01 0.00 0.00 57.07 57.47 3h6s s TYR 132 Cb 0.06 -2.87 -0.03 0.00 -0.11 0.00 0.00 41.96 39.01 3h6s s TYR 132 CO 0.05 -0.07 -0.02 0.15 -1.11 0.00 0.00 175.55 174.55 3h6s s LYS 133 N 1.43 3.58 -0.21 -0.62 -0.14 0.20 -0.66 119.74 123.33 3h6s s LYS 133 Ca 0.36 -0.49 -0.11 0.00 -1.36 0.00 0.00 55.97 54.38 3h6s s LYS 133 Cb -0.17 -2.92 -0.05 0.00 -1.68 0.00 0.00 37.83 33.01 3h6s s LYS 133 CO 0.15 0.32 0.16 -0.06 -0.76 0.00 0.00 175.35 175.17 3h6s s PHE 134 N 0.15 3.38 -0.01 3.18 0.40 -1.26 -1.10 117.98 122.72 3h6s s PHE 134 Ca -0.00 0.33 0.04 0.00 -0.60 0.00 0.00 56.93 56.69 3h6s s PHE 134 Cb -0.13 -2.23 -0.01 0.00 0.51 0.00 0.00 43.02 41.16 3h6s s PHE 134 CO 0.02 0.20 -0.13 -0.06 0.70 0.00 0.00 175.22 175.96 3h6s s PHE 135 N 0.63 1.15 0.47 0.36 0.08 -0.06 -4.98 117.98 115.63 3h6s s PHE 135 Ca 0.09 -0.23 -0.23 0.00 0.12 0.00 0.00 56.93 56.69 3h6s s PHE 135 Cb -0.12 -0.75 -0.07 0.00 -0.57 0.00 0.00 43.02 41.51 3h6s s PHE 135 CO 0.01 -0.03 1.17 -2.14 -0.10 0.00 0.00 175.22 174.13 3h6s s PRO 136 N -0.26 3.72 -0.07 0.24 0.02 -1.26 -0.65 135.00 136.75 3h6s s PRO 136 Ca 0.04 1.78 0.04 0.00 0.02 0.00 0.00 61.00 62.87 3h6s s PRO 136 Cb -0.05 -2.38 0.00 0.00 0.02 0.00 0.00 34.50 32.09 3h6s s PRO 136 CO -0.00 -0.58 -0.18 0.08 -0.33 0.00 0.00 177.00 175.98 3h6s s VAL 137 N -1.55 1.56 0.00 3.83 1.01 -1.26 -4.79 120.40 119.19 3h6s s VAL 137 Ca 0.64 -0.75 0.00 0.00 0.00 0.00 0.00 61.98 61.88 3h6s s VAL 137 Cb -0.29 -1.36 0.00 0.00 0.00 0.00 0.00 36.38 34.73 3h6s s VAL 137 CO 0.35 0.45 0.00 0.47 0.00 0.00 0.00 175.10 176.36 3h6s n ASP 138 N 3.49 0.00 0.00 3.32 8.00 -1.26 -5.00 116.55 125.10 3h6s n ASP 138 Ca -0.20 0.00 0.00 0.00 0.71 0.00 0.00 54.79 55.30 3h6s n ASP 138 Cb 0.52 0.20 0.00 0.00 -0.02 0.00 0.00 41.12 41.83 3h6s n ASP 138 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 3h6s n GLY 139 N 1.19 -1.20 0.00 0.44 0.00 -1.26 -5.05 105.19 99.30 3h6s n GLY 139 Ca 0.00 0.44 0.00 0.00 0.00 0.00 0.00 46.02 46.46 3h6s n GLY 139 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 3h6s n SER 140 N 0.00 0.21 0.00 1.61 7.64 -1.26 -5.18 113.62 116.64 3h6s n SER 140 Ca 0.00 0.00 0.00 0.00 1.01 0.00 0.00 58.87 59.88 3h6s n SER 140 Cb 0.00 0.01 0.00 0.00 -1.01 0.00 0.00 64.21 63.21 3h6s n SER 140 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 3h6s n GLY 141 N 0.95 2.41 1.12 0.23 0.00 -1.26 -5.12 105.19 103.52 3h6s n GLY 141 Ca 0.00 -1.85 0.04 0.00 0.00 0.00 0.00 46.02 44.21 3h6s n GLY 141 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3h6s n GLY 142 N 1.48 -1.75 3.64 -0.02 0.00 -1.26 -4.92 105.19 102.37 3h6s n GLY 142 Ca 0.00 -0.43 -0.43 0.00 0.00 0.00 0.00 46.02 45.16 3h6s n GLY 142 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 3h6s s ASP 143 N -5.37 6.93 0.36 1.61 2.15 -1.26 -5.12 116.67 115.98 3h6s s ASP 143 Ca 0.00 1.11 0.09 0.00 0.43 0.00 0.00 52.55 54.18 3h6s s ASP 143 Cb 0.00 -2.49 -0.06 0.00 -0.30 0.00 0.00 42.92 40.06 3h6s s ASP 143 CO 0.00 -0.67 0.01 -0.13 -0.17 0.00 0.00 175.17 174.21 3h6s s ARG 144 N 3.17 2.01 0.09 4.34 1.81 -1.26 -4.93 118.95 124.18 3h6s s ARG 144 Ca 0.40 -1.88 -0.19 0.00 -1.72 0.00 0.00 55.73 52.34 3h6s s ARG 144 Cb -0.14 -1.82 -0.07 0.00 -0.45 0.00 0.00 34.95 32.46 3h6s s ARG 144 CO 0.09 0.07 0.58 -1.25 -0.68 0.00 0.00 175.30 174.11 3h6s s PRO 145 N -3.71 4.19 0.31 3.54 0.04 -1.26 -1.23 135.00 136.87 3h6s s PRO 145 Ca 0.35 0.73 0.04 0.00 0.04 0.00 0.00 61.00 62.16 3h6s s PRO 145 Cb 0.03 -3.20 -0.03 0.00 0.04 0.00 0.00 34.50 31.34 3h6s s PRO 145 CO 0.19 0.62 0.19 0.00 0.04 0.00 0.00 177.00 178.04 3h6s s ALA 146 N -1.16 1.90 -0.07 8.56 0.00 -0.77 -4.60 121.76 125.62 3h6s s ALA 146 Ca 0.30 -1.81 -0.00 0.00 0.00 0.00 0.00 51.96 50.45 3h6s s ALA 146 Cb -0.19 1.27 0.03 0.00 0.00 0.00 0.00 23.12 24.22 3h6s s ALA 146 CO 0.19 -0.56 -0.03 -1.58 0.00 0.00 0.00 175.76 173.79 3h6s s TRP 147 N -3.60 0.86 -0.19 0.00 0.52 0.90 -0.54 118.94 116.89 3h6s s TRP 147 Ca 0.37 -0.29 -0.29 0.00 0.02 0.00 0.00 56.10 55.91 3h6s s TRP 147 Cb 0.04 -0.85 0.00 0.00 -1.15 0.00 0.00 33.47 31.52 3h6s s TRP 147 CO 0.20 -0.32 1.01 0.50 0.02 0.00 0.00 176.95 178.36 3h6s s ARG 148 N 1.59 4.31 -0.52 4.98 3.52 -0.08 -1.14 118.95 131.62 3h6s s ARG 148 Ca -0.00 1.34 -0.18 0.00 -0.13 0.00 0.00 55.73 56.77 3h6s s ARG 148 Cb -0.13 -3.60 0.08 0.00 -1.56 0.00 0.00 34.95 29.73 3h6s s ARG 148 CO -0.04 -0.51 0.56 -0.06 -0.81 0.00 0.00 175.30 174.44 3h6s s PHE 149 N 2.75 3.12 -0.23 5.12 0.40 0.03 -1.24 117.98 127.93 3h6s s PHE 149 Ca 0.45 -0.82 -0.07 0.00 -0.60 0.00 0.00 56.93 55.90 3h6s s PHE 149 Cb -0.16 -3.54 -0.03 0.00 0.51 0.00 0.00 43.02 39.80 3h6s s PHE 149 CO 0.10 -1.01 0.05 0.95 0.70 0.00 0.00 175.22 176.02 3h6s s THR 150 N 2.23 4.28 0.44 0.64 -4.23 -0.72 -4.91 115.64 113.37 3h6s s THR 150 Ca 0.10 -0.19 -0.24 0.00 -1.18 0.00 0.00 61.69 60.18 3h6s s THR 150 Cb -0.23 -2.98 -0.10 0.00 1.34 0.00 0.00 72.50 70.54 3h6s s THR 150 CO 0.08 0.37 1.03 -1.14 -0.54 0.00 0.00 174.62 174.43 3h6s n ARG 151 N 4.60 1.36 0.00 3.99 3.00 -1.26 -1.65 116.66 126.70 3h6s n ARG 151 Ca -0.16 0.49 0.07 0.00 -0.00 0.00 0.00 57.85 58.25 3h6s n ARG 151 Cb 0.52 -2.10 0.40 0.00 0.00 0.00 0.00 32.46 31.28 3h6s n ARG 151 CO 0.00 0.00 0.00 -1.91 0.00 0.00 0.00 177.63 175.72