FMO DATABASE

FMODB ID: JQNY9

Calculation Name: 5KBC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5KBC

Chain ID: A

ChEMBL ID:

UniProt ID: G4NNC6

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	196
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2237354.667914
FMO2-HF: Nuclear repulsion	2159155.724687
FMO2-HF: Total energy	-78198.943227
FMO2-MP2: Total energy	-78426.323431

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:6:PRO)

Summations of interaction energy for fragment #1(A:6:PRO)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-0.491	1.565	-0.013	-1.09	-0.953	0.005

Interaction energy analysis for fragmet #1(A:6:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / q_NPA : 0.011

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	8	LYS	1	0.964	0.977	3.821	-0.107	1.949	-0.013	-1.090	-0.953	0.005
4	A	9	THR	0	0.024	0.013	6.166	0.243	0.243	0.000	0.000	0.000	0.000
5	A	10	HIS	0	0.016	0.000	8.316	-0.126	-0.126	0.000	0.000	0.000	0.000
6	A	11	ILE	0	0.003	-0.001	10.609	-0.033	-0.033	0.000	0.000	0.000	0.000
7	A	12	PRO	0	-0.037	-0.024	14.409	0.048	0.048	0.000	0.000	0.000	0.000
8	A	13	THR	0	-0.022	-0.016	17.647	-0.030	-0.030	0.000	0.000	0.000	0.000
9	A	14	THR	0	0.035	0.027	18.604	0.004	0.004	0.000	0.000	0.000	0.000
10	A	15	ALA	0	0.023	0.016	20.446	0.004	0.004	0.000	0.000	0.000	0.000
11	A	16	LYS	1	0.974	0.989	21.526	0.024	0.024	0.000	0.000	0.000	0.000
12	A	17	TYR	0	-0.034	-0.038	15.708	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	18	PHE	0	-0.058	-0.004	20.402	0.019	0.019	0.000	0.000	0.000	0.000
14	A	19	PRO	0	0.022	0.013	22.474	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	20	THR	0	0.029	-0.007	24.342	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	21	ILE	0	-0.030	-0.014	26.152	0.009	0.009	0.000	0.000	0.000	0.000
17	A	22	GLY	0	0.079	0.025	28.874	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	23	ASP	-1	-0.841	-0.893	28.756	0.032	0.032	0.000	0.000	0.000	0.000
19	A	24	PRO	0	-0.050	-0.028	25.083	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	25	TYR	0	-0.095	-0.076	27.081	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	26	ALA	0	0.009	0.027	29.419	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	27	PRO	0	-0.023	-0.005	31.381	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	28	ILE	0	-0.004	0.005	33.317	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	29	ASN	0	0.001	-0.002	28.825	0.008	0.008	0.000	0.000	0.000	0.000
25	A	30	ILE	0	0.022	0.009	31.769	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	31	THR	0	-0.040	-0.012	27.886	0.003	0.003	0.000	0.000	0.000	0.000
27	A	32	VAL	0	0.039	0.016	30.642	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	33	PHE	0	-0.023	-0.004	27.032	0.006	0.006	0.000	0.000	0.000	0.000
29	A	34	GLU	-1	-0.741	-0.914	30.692	0.043	0.043	0.000	0.000	0.000	0.000
30	A	35	GLU	-1	-0.699	-0.824	30.930	0.063	0.063	0.000	0.000	0.000	0.000
31	A	36	PRO	0	-0.020	-0.013	30.515	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.045	-0.056	33.371	0.001	0.001	0.000	0.000	0.000	0.000
33	A	38	CYS	0	-0.067	0.005	36.327	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	39	SER	0	-0.002	-0.011	38.078	0.001	0.001	0.000	0.000	0.000	0.000
35	A	40	ALA	0	0.063	0.040	41.001	0.000	0.000	0.000	0.000	0.000	0.000
36	A	42	GLU	-1	-0.952	-0.958	39.099	0.044	0.044	0.000	0.000	0.000	0.000
37	A	43	GLU	-1	-0.894	-0.936	41.143	0.029	0.029	0.000	0.000	0.000	0.000
38	A	44	PHE	0	0.044	0.019	35.903	0.000	0.000	0.000	0.000	0.000	0.000
39	A	45	SER	0	0.003	-0.022	37.323	0.001	0.001	0.000	0.000	0.000	0.000
40	A	46	SER	0	-0.085	-0.057	39.044	0.003	0.003	0.000	0.000	0.000	0.000
41	A	47	GLU	-1	-0.932	-0.960	42.372	0.031	0.031	0.000	0.000	0.000	0.000
42	A	48	VAL	0	-0.023	-0.010	40.633	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	49	PHE	0	-0.014	-0.018	32.687	0.000	0.000	0.000	0.000	0.000	0.000
44	A	50	PRO	0	-0.008	-0.008	38.514	0.000	0.000	0.000	0.000	0.000	0.000
45	A	51	LEU	0	-0.006	-0.002	40.098	0.000	0.000	0.000	0.000	0.000	0.000
46	A	52	ILE	0	-0.015	0.002	36.587	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	53	LYS	1	0.831	0.895	34.417	-0.051	-0.051	0.000	0.000	0.000	0.000
48	A	54	LYS	1	0.945	0.992	37.530	-0.030	-0.030	0.000	0.000	0.000	0.000
49	A	55	HIS	0	0.004	-0.005	40.632	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	56	PHE	0	0.012	0.019	38.089	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	57	VAL	0	-0.025	-0.001	32.912	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	58	ASP	-1	-0.841	-0.920	35.126	0.044	0.044	0.000	0.000	0.000	0.000
53	A	59	THR	0	-0.078	-0.048	37.221	0.000	0.000	0.000	0.000	0.000	0.000
54	A	60	GLY	0	0.032	0.029	35.093	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	61	GLU	-1	-0.879	-0.915	35.593	0.004	0.004	0.000	0.000	0.000	0.000
56	A	62	ALA	0	-0.047	-0.037	34.295	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	63	SER	0	-0.004	-0.009	29.035	0.002	0.002	0.000	0.000	0.000	0.000
58	A	64	LEU	0	0.005	0.002	30.313	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	65	THR	0	-0.028	-0.007	25.653	0.009	0.009	0.000	0.000	0.000	0.000
60	A	66	LEU	0	0.022	0.042	27.815	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	67	VAL	0	-0.016	-0.003	24.918	0.012	0.012	0.000	0.000	0.000	0.000
62	A	68	PRO	0	-0.041	0.003	24.840	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	69	VAL	0	0.008	-0.005	26.191	0.002	0.002	0.000	0.000	0.000	0.000
64	A	70	CYS	0	-0.098	-0.052	27.889	0.006	0.006	0.000	0.000	0.000	0.000
65	A	71	PHE	0	0.044	0.022	29.586	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	72	ILE	0	-0.014	0.008	32.363	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	73	ARG	1	0.932	0.946	34.241	-0.043	-0.043	0.000	0.000	0.000	0.000
68	A	74	GLY	0	0.057	0.016	33.952	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	75	SER	0	0.022	-0.006	31.837	0.003	0.003	0.000	0.000	0.000	0.000
70	A	76	MET	0	-0.008	0.018	25.584	0.011	0.011	0.000	0.000	0.000	0.000
71	A	77	PRO	0	0.004	-0.005	27.769	0.011	0.011	0.000	0.000	0.000	0.000
72	A	78	ALA	0	0.067	0.027	28.872	0.009	0.009	0.000	0.000	0.000	0.000
73	A	79	ALA	0	0.032	0.019	26.554	0.005	0.005	0.000	0.000	0.000	0.000
74	A	80	GLN	0	-0.022	-0.034	22.492	0.028	0.028	0.000	0.000	0.000	0.000
75	A	81	ALA	0	0.018	0.007	24.414	0.018	0.018	0.000	0.000	0.000	0.000
76	A	82	LEU	0	0.026	0.045	26.477	0.010	0.010	0.000	0.000	0.000	0.000
77	A	83	LEU	0	0.005	0.000	20.639	0.007	0.007	0.000	0.000	0.000	0.000
78	A	84	CYS	0	-0.112	-0.060	21.771	0.041	0.041	0.000	0.000	0.000	0.000
79	A	85	VAL	0	-0.002	0.006	23.000	0.017	0.017	0.000	0.000	0.000	0.000
80	A	86	TYR	0	-0.007	-0.002	20.008	0.008	0.008	0.000	0.000	0.000	0.000
81	A	87	HIS	0	-0.046	-0.021	17.631	0.022	0.022	0.000	0.000	0.000	0.000
82	A	88	HIS	0	-0.085	-0.045	20.263	0.044	0.044	0.000	0.000	0.000	0.000
83	A	89	ASP	-1	-0.858	-0.936	21.316	0.273	0.273	0.000	0.000	0.000	0.000
84	A	90	PRO	0	-0.040	-0.030	16.563	0.010	0.010	0.000	0.000	0.000	0.000
85	A	91	LYS	1	0.900	0.965	16.657	-0.229	-0.229	0.000	0.000	0.000	0.000
86	A	92	ARG	1	0.968	0.965	17.311	-0.169	-0.169	0.000	0.000	0.000	0.000
87	A	93	PRO	0	0.070	0.043	17.935	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	94	ASP	-1	-0.772	-0.900	20.937	0.144	0.144	0.000	0.000	0.000	0.000
89	A	95	PRO	0	-0.040	-0.019	23.879	0.002	0.002	0.000	0.000	0.000	0.000
90	A	96	GLU	-1	-0.884	-0.936	26.363	0.079	0.079	0.000	0.000	0.000	0.000
91	A	97	ALA	0	0.021	0.032	27.599	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	98	TYR	0	-0.096	-0.083	25.895	0.001	0.001	0.000	0.000	0.000	0.000
93	A	99	MET	0	-0.010	-0.009	28.085	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	100	GLU	-1	-0.770	-0.868	30.893	0.073	0.073	0.000	0.000	0.000	0.000
95	A	101	TYR	0	-0.061	-0.059	28.884	0.000	0.000	0.000	0.000	0.000	0.000
96	A	102	PHE	0	0.015	-0.023	29.200	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	103	HIS	0	0.069	0.056	32.241	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	104	ARG	1	0.741	0.841	35.065	-0.090	-0.090	0.000	0.000	0.000	0.000
99	A	105	ILE	0	-0.067	-0.033	31.581	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	106	LEU	0	-0.013	0.000	34.492	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	107	THR	0	0.019	0.015	37.333	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	108	TYR	0	-0.058	-0.002	38.801	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	109	LYS	1	1.031	1.005	40.630	-0.042	-0.042	0.000	0.000	0.000	0.000
104	A	110	LYS	1	0.816	0.899	37.093	-0.055	-0.055	0.000	0.000	0.000	0.000
105	A	111	THR	0	0.011	-0.001	42.072	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	112	LYS	1	0.856	0.940	39.987	-0.069	-0.069	0.000	0.000	0.000	0.000
107	A	113	GLY	0	0.053	0.041	41.798	0.000	0.000	0.000	0.000	0.000	0.000
108	A	114	SER	0	-0.004	-0.021	37.371	0.003	0.003	0.000	0.000	0.000	0.000
109	A	115	HIS	0	-0.006	0.010	36.987	0.007	0.007	0.000	0.000	0.000	0.000
110	A	116	TRP	0	0.041	0.007	35.034	0.001	0.001	0.000	0.000	0.000	0.000
111	A	117	ALA	0	0.033	0.029	33.574	0.002	0.002	0.000	0.000	0.000	0.000
112	A	118	THR	0	-0.050	-0.054	33.991	0.004	0.004	0.000	0.000	0.000	0.000
113	A	119	PRO	0	0.058	0.012	31.671	0.001	0.001	0.000	0.000	0.000	0.000
114	A	120	GLU	-1	-0.830	-0.905	33.346	0.101	0.101	0.000	0.000	0.000	0.000
115	A	121	VAL	0	-0.011	0.011	36.506	0.000	0.000	0.000	0.000	0.000	0.000
116	A	122	LEU	0	0.033	0.020	30.791	0.000	0.000	0.000	0.000	0.000	0.000
117	A	123	ALA	0	-0.005	0.004	32.839	0.005	0.005	0.000	0.000	0.000	0.000
118	A	124	LYS	1	0.815	0.895	33.751	-0.083	-0.083	0.000	0.000	0.000	0.000
119	A	125	LEU	0	-0.024	-0.016	35.057	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	126	ALA	0	-0.020	0.003	31.325	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	127	GLU	-1	-0.839	-0.898	33.214	0.096	0.096	0.000	0.000	0.000	0.000
122	A	128	LYS	1	0.933	0.967	35.961	-0.085	-0.085	0.000	0.000	0.000	0.000
123	A	129	ILE	0	0.009	0.024	31.566	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	130	PRO	0	0.002	0.010	32.821	0.007	0.007	0.000	0.000	0.000	0.000
125	A	131	THR	0	-0.031	-0.014	28.768	0.006	0.006	0.000	0.000	0.000	0.000
126	A	132	HIS	0	-0.217	-0.032	27.219	0.001	0.001	0.000	0.000	0.000	0.000
127	A	133	SER	0	0.175	0.009	23.410	-0.019	-0.019	0.000	0.000	0.000	0.000
128	A	134	GLY	0	0.069	0.053	24.895	0.002	0.002	0.000	0.000	0.000	0.000
129	A	135	ARG	1	0.814	0.876	23.533	-0.239	-0.239	0.000	0.000	0.000	0.000
130	A	136	GLU	-1	-0.875	-0.912	27.200	0.116	0.116	0.000	0.000	0.000	0.000
131	A	137	ILE	0	-0.009	0.016	27.409	0.015	0.015	0.000	0.000	0.000	0.000
132	A	138	ASN	0	0.017	-0.005	28.230	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	139	PRO	0	0.091	0.034	29.132	0.008	0.008	0.000	0.000	0.000	0.000
134	A	140	LYS	1	0.982	0.992	30.084	-0.136	-0.136	0.000	0.000	0.000	0.000
135	A	141	GLY	0	0.008	0.010	26.219	0.007	0.007	0.000	0.000	0.000	0.000
136	A	142	LEU	0	0.021	0.019	25.353	0.017	0.017	0.000	0.000	0.000	0.000
137	A	143	ILE	0	0.022	-0.008	26.901	0.002	0.002	0.000	0.000	0.000	0.000
138	A	144	GLN	0	-0.029	-0.005	23.852	0.012	0.012	0.000	0.000	0.000	0.000
139	A	146	ILE	0	0.026	0.011	23.551	0.002	0.002	0.000	0.000	0.000	0.000
140	A	147	ASN	0	-0.068	-0.044	26.034	-0.012	-0.012	0.000	0.000	0.000	0.000
141	A	148	SER	0	-0.067	-0.016	20.948	0.012	0.012	0.000	0.000	0.000	0.000
142	A	149	GLN	0	-0.041	-0.020	22.104	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	150	ARG	1	0.998	1.000	16.269	-0.406	-0.406	0.000	0.000	0.000	0.000
144	A	151	PHE	0	0.023	-0.010	17.202	0.008	0.008	0.000	0.000	0.000	0.000
145	A	152	THR	0	0.023	0.013	19.966	-0.025	-0.025	0.000	0.000	0.000	0.000
146	A	153	GLU	-1	-0.831	-0.905	17.636	0.071	0.071	0.000	0.000	0.000	0.000
147	A	154	GLN	0	-0.029	-0.006	16.744	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	155	LEU	0	0.053	0.017	19.002	-0.020	-0.020	0.000	0.000	0.000	0.000
149	A	156	LYS	1	0.872	0.938	21.812	-0.104	-0.104	0.000	0.000	0.000	0.000
150	A	157	LYS	1	0.897	0.941	14.833	-0.112	-0.112	0.000	0.000	0.000	0.000
151	A	158	ASN	0	0.009	0.006	21.114	-0.011	-0.011	0.000	0.000	0.000	0.000
152	A	159	ASN	0	-0.006	-0.009	23.295	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	160	ILE	0	-0.028	-0.008	22.371	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	161	TYR	0	0.004	-0.007	22.816	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	162	GLY	0	0.048	0.013	24.858	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	163	SER	0	-0.004	0.003	28.153	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	164	GLN	0	0.012	0.001	26.342	0.001	0.001	0.000	0.000	0.000	0.000
158	A	165	ILE	0	-0.056	-0.025	26.692	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	166	MET	0	-0.021	0.005	30.176	0.000	0.000	0.000	0.000	0.000	0.000
160	A	167	GLY	0	0.021	0.029	32.202	0.000	0.000	0.000	0.000	0.000	0.000
161	A	168	GLY	0	-0.082	-0.044	32.705	0.000	0.000	0.000	0.000	0.000	0.000
162	A	169	GLN	0	-0.087	-0.055	34.086	0.002	0.002	0.000	0.000	0.000	0.000
163	A	170	LEU	0	-0.056	-0.038	30.810	0.002	0.002	0.000	0.000	0.000	0.000
164	A	171	ALA	0	0.019	0.028	34.830	0.003	0.003	0.000	0.000	0.000	0.000
165	A	172	THR	0	-0.117	-0.042	33.435	0.002	0.002	0.000	0.000	0.000	0.000
166	A	173	PRO	0	0.102	0.021	35.889	0.001	0.001	0.000	0.000	0.000	0.000
167	A	174	THR	0	0.011	-0.019	34.481	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	175	ALA	0	-0.025	-0.010	34.113	0.004	0.004	0.000	0.000	0.000	0.000
169	A	176	VAL	0	-0.032	-0.021	32.071	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	177	VAL	0	0.032	0.023	33.491	0.002	0.002	0.000	0.000	0.000	0.000
171	A	178	GLY	0	0.023	0.005	33.831	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	179	ASP	-1	-0.981	-0.997	33.078	-0.034	-0.034	0.000	0.000	0.000	0.000
173	A	180	TYR	0	-0.047	-0.013	34.862	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	181	LEU	0	-0.022	-0.011	35.103	0.003	0.003	0.000	0.000	0.000	0.000
175	A	182	ILE	0	-0.004	-0.006	37.198	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	183	GLU	-1	-0.847	-0.925	38.292	0.009	0.009	0.000	0.000	0.000	0.000
177	A	184	ASP	-1	-0.916	-0.952	39.570	0.020	0.020	0.000	0.000	0.000	0.000
178	A	185	PRO	0	-0.058	-0.012	38.248	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	186	THR	0	0.020	-0.027	41.543	0.003	0.003	0.000	0.000	0.000	0.000
180	A	187	PHE	0	-0.012	-0.033	42.346	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	188	ASP	-1	-0.903	-0.948	44.344	0.006	0.006	0.000	0.000	0.000	0.000
182	A	189	GLU	-1	-0.817	-0.886	43.655	0.007	0.007	0.000	0.000	0.000	0.000
183	A	190	ILE	0	-0.016	-0.017	38.734	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	191	GLU	-1	-0.910	-0.945	41.774	0.009	0.009	0.000	0.000	0.000	0.000
185	A	192	ARG	1	0.966	0.981	44.124	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	193	VAL	0	-0.029	-0.007	39.767	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	194	ILE	0	-0.001	0.009	37.793	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	195	THR	0	-0.025	-0.026	41.314	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	196	GLN	0	0.007	0.015	43.809	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	197	LEU	0	-0.010	-0.014	37.337	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	198	ARG	1	0.810	0.887	41.076	-0.006	-0.006	0.000	0.000	0.000	0.000
192	A	199	HIS	0	-0.050	-0.022	42.032	0.000	0.000	0.000	0.000	0.000	0.000
193	A	200	LEU	0	-0.062	-0.024	40.451	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	201	GLN	0	-0.001	-0.015	37.447	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	202	ALA	0	-0.032	0.021	41.079	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	203	ILE	0	-0.051	-0.033	42.045	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:PRO)