FMO DATABASE

FMODB ID: 98L72

Calculation Name: 1XB4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1XB4

Chain ID: A

ChEMBL ID:

UniProt ID: P47142

Base Structure: X-ray

Registration Date: 2023-09-22

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	OptAll
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	184
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2100649.785914
FMO2-HF: Nuclear repulsion	2023899.711954
FMO2-HF: Total energy	-76750.073961
FMO2-MP2: Total energy	-76971.588621

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:1:MET)

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

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.
-1.136	2.643	0.291	-1.96	-2.108	0

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.051 / q_NPA : 0.027

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	3	ALA	0	-0.014	0.007	3.886	-1.478	1.478	-0.024	-1.673	-1.258	0.002
4	A	4	LEU	0	0.028	0.008	6.072	0.169	0.169	0.000	0.000	0.000	0.000
5	A	5	PRO	0	0.019	0.015	9.343	-0.047	-0.047	0.000	0.000	0.000	0.000
6	A	6	PRO	0	0.065	0.023	10.882	0.124	0.124	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.002	-0.005	13.676	0.067	0.067	0.000	0.000	0.000	0.000
8	A	8	TYR	0	0.004	-0.006	13.471	0.040	0.040	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.063	0.029	15.471	0.041	0.041	0.000	0.000	0.000	0.000
10	A	10	PHE	0	0.023	0.017	17.724	0.032	0.032	0.000	0.000	0.000	0.000
11	A	11	PRO	0	0.068	0.024	20.507	0.000	0.000	0.000	0.000	0.000	0.000
12	A	12	PRO	0	-0.035	-0.027	23.511	0.005	0.005	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.008	0.015	17.406	0.007	0.007	0.000	0.000	0.000	0.000
14	A	14	TYR	0	0.006	-0.019	17.823	0.010	0.010	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.027	0.000	23.616	0.012	0.012	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.844	0.921	26.877	0.072	0.072	0.000	0.000	0.000	0.000
17	A	17	GLN	0	0.013	0.004	26.671	0.011	0.011	0.000	0.000	0.000	0.000
18	A	18	PRO	0	0.010	0.009	29.070	0.001	0.001	0.000	0.000	0.000	0.000
19	A	19	ASN	0	0.033	-0.006	31.102	0.008	0.008	0.000	0.000	0.000	0.000
20	A	20	SER	0	0.004	0.011	30.183	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	21	LEU	0	0.033	0.017	29.093	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	22	THR	0	0.044	0.011	26.630	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.833	0.921	25.580	0.077	0.077	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.902	0.955	23.178	0.129	0.129	0.000	0.000	0.000	0.000
25	A	25	GLN	0	0.039	0.031	22.323	-0.026	-0.026	0.000	0.000	0.000	0.000
26	A	26	GLN	0	0.006	0.000	20.824	-0.015	-0.015	0.000	0.000	0.000	0.000
27	A	27	ILE	0	0.005	-0.004	20.430	-0.014	-0.014	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.027	-0.031	19.250	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	29	THR	0	-0.019	-0.017	16.304	-0.033	-0.033	0.000	0.000	0.000	0.000
30	A	30	TRP	0	0.009	-0.007	15.438	-0.051	-0.051	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.036	-0.017	15.685	-0.011	-0.011	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.918	-0.942	11.407	-0.668	-0.668	0.000	0.000	0.000	0.000
33	A	33	ILE	0	0.018	0.010	11.324	-0.066	-0.066	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.001	-0.005	11.259	-0.021	-0.021	0.000	0.000	0.000	0.000
35	A	35	SER	0	-0.014	-0.014	11.521	0.059	0.059	0.000	0.000	0.000	0.000
36	A	36	GLN	0	0.044	0.015	5.866	0.184	0.184	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.049	0.034	6.559	-0.020	-0.020	0.000	0.000	0.000	0.000
38	A	38	CYS	0	-0.067	-0.029	8.318	0.167	0.167	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.951	0.977	5.494	0.849	0.849	0.000	0.000	0.000	0.000
40	A	40	THR	0	-0.089	-0.070	2.557	-0.769	-0.069	0.316	-0.284	-0.732	-0.002
41	A	41	LYS	1	0.903	0.959	4.972	0.329	0.452	-0.001	-0.003	-0.118	0.000
42	A	42	LYS	1	0.828	0.925	7.572	-0.767	-0.767	0.000	0.000	0.000	0.000
43	A	43	ILE	0	0.008	0.020	10.169	-0.073	-0.073	0.000	0.000	0.000	0.000
44	A	44	TRP	0	0.056	0.022	12.854	-0.043	-0.043	0.000	0.000	0.000	0.000
45	A	45	TYR	0	0.022	0.001	15.666	-0.023	-0.023	0.000	0.000	0.000	0.000
46	A	46	MET	0	-0.007	0.009	16.505	0.001	0.001	0.000	0.000	0.000	0.000
47	A	47	SER	0	0.001	-0.025	19.094	0.002	0.002	0.000	0.000	0.000	0.000
48	A	48	VAL	0	0.016	-0.006	22.168	-0.010	-0.010	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.691	-0.794	23.565	-0.039	-0.039	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.001	0.001	20.084	-0.010	-0.010	0.000	0.000	0.000	0.000
51	A	51	THR	0	-0.062	-0.051	18.790	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.011	0.003	14.235	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	53	ILE	0	-0.070	-0.040	17.481	0.006	0.006	0.000	0.000	0.000	0.000
54	A	54	ASN	0	-0.012	-0.014	15.795	0.005	0.005	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.850	-0.909	16.429	0.121	0.121	0.000	0.000	0.000	0.000
56	A	73	LYS	1	0.910	0.945	16.725	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	74	ASN	0	-0.033	-0.030	18.340	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	75	LEU	0	0.041	0.039	13.048	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	76	PHE	0	0.018	0.004	16.590	-0.034	-0.034	0.000	0.000	0.000	0.000
60	A	77	ASN	0	-0.040	-0.030	19.546	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	78	ASN	0	-0.014	0.005	17.238	0.021	0.021	0.000	0.000	0.000	0.000
62	A	79	GLU	-1	-0.808	-0.918	19.450	-0.031	-0.031	0.000	0.000	0.000	0.000
63	A	80	ASP	-1	-0.941	-0.963	16.871	-0.056	-0.056	0.000	0.000	0.000	0.000
64	A	81	ILE	0	-0.103	-0.048	19.308	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	82	GLN	0	-0.016	0.001	21.969	0.000	0.000	0.000	0.000	0.000	0.000
66	A	83	ARG	1	0.846	0.927	22.606	0.092	0.092	0.000	0.000	0.000	0.000
67	A	84	SER	0	0.063	0.027	22.505	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	85	VAL	0	-0.085	-0.019	21.513	0.000	0.000	0.000	0.000	0.000	0.000
69	A	86	SER	0	0.011	0.007	24.562	0.007	0.007	0.000	0.000	0.000	0.000
70	A	87	GLN	0	0.027	-0.013	25.978	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	88	VAL	0	0.027	0.008	27.901	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	89	PHE	0	-0.033	-0.018	23.926	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	90	ILE	0	0.031	0.020	22.850	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	91	ASP	-1	-0.794	-0.895	24.073	-0.063	-0.063	0.000	0.000	0.000	0.000
75	A	92	GLU	-1	-0.808	-0.864	26.553	-0.086	-0.086	0.000	0.000	0.000	0.000
76	A	93	ILE	0	-0.015	-0.001	19.574	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	94	TRP	0	0.023	0.000	18.697	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	95	SER	0	-0.035	-0.021	23.223	0.001	0.001	0.000	0.000	0.000	0.000
79	A	96	GLN	0	-0.001	0.003	22.822	0.011	0.011	0.000	0.000	0.000	0.000
80	A	97	MET	0	-0.012	-0.004	15.575	0.001	0.001	0.000	0.000	0.000	0.000
81	A	98	THR	0	-0.001	-0.016	21.022	0.006	0.006	0.000	0.000	0.000	0.000
82	A	99	LYS	1	0.843	0.921	23.606	0.091	0.091	0.000	0.000	0.000	0.000
83	A	100	GLU	-1	-0.872	-0.918	20.252	-0.165	-0.165	0.000	0.000	0.000	0.000
84	A	101	GLY	0	0.007	0.004	20.877	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	102	LYS	1	0.879	0.937	16.331	0.196	0.196	0.000	0.000	0.000	0.000
86	A	103	CYS	0	-0.055	-0.012	16.990	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	104	LEU	0	0.004	0.009	19.445	0.001	0.001	0.000	0.000	0.000	0.000
88	A	105	PRO	0	0.009	-0.005	22.380	0.006	0.006	0.000	0.000	0.000	0.000
89	A	106	ILE	0	-0.028	-0.006	22.574	0.004	0.004	0.000	0.000	0.000	0.000
90	A	107	ASP	-1	-0.722	-0.850	26.478	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	108	GLN	0	-0.041	-0.031	27.783	0.001	0.001	0.000	0.000	0.000	0.000
92	A	109	SER	0	-0.092	-0.047	28.661	0.004	0.004	0.000	0.000	0.000	0.000
93	A	110	GLY	0	0.009	-0.015	27.733	0.003	0.003	0.000	0.000	0.000	0.000
94	A	111	ARG	1	0.947	0.974	26.502	0.028	0.028	0.000	0.000	0.000	0.000
95	A	112	ARG	1	0.900	0.963	28.236	0.014	0.014	0.000	0.000	0.000	0.000
96	A	113	SER	0	0.030	0.008	28.342	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	114	SER	0	-0.024	-0.002	30.112	0.001	0.001	0.000	0.000	0.000	0.000
98	A	115	ASN	0	0.026	0.018	33.475	0.002	0.002	0.000	0.000	0.000	0.000
99	A	116	THR	0	0.013	-0.006	33.103	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	117	THR	0	0.006	-0.005	32.637	0.001	0.001	0.000	0.000	0.000	0.000
101	A	118	THR	0	-0.007	0.009	27.486	0.002	0.002	0.000	0.000	0.000	0.000
102	A	119	THR	0	-0.013	-0.007	26.982	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	120	ARG	1	0.867	0.939	22.451	-0.013	-0.013	0.000	0.000	0.000	0.000
104	A	121	TYR	0	0.013	0.009	20.170	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	122	PHE	0	0.046	0.026	16.286	0.002	0.002	0.000	0.000	0.000	0.000
106	A	123	ILE	0	0.012	-0.015	13.637	-0.016	-0.016	0.000	0.000	0.000	0.000
107	A	124	LEU	0	-0.030	0.000	14.932	0.021	0.021	0.000	0.000	0.000	0.000
108	A	125	TRP	0	-0.012	-0.008	10.255	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	126	LYS	1	0.856	0.926	11.546	-0.095	-0.095	0.000	0.000	0.000	0.000
110	A	127	SER	0	0.027	0.017	14.328	0.008	0.008	0.000	0.000	0.000	0.000
111	A	128	LEU	0	0.046	0.016	18.143	0.014	0.014	0.000	0.000	0.000	0.000
112	A	129	ASP	-1	-0.850	-0.923	20.686	-0.021	-0.021	0.000	0.000	0.000	0.000
113	A	130	SER	0	-0.068	-0.020	16.460	0.005	0.005	0.000	0.000	0.000	0.000
114	A	131	TRP	0	0.060	0.007	12.453	0.017	0.017	0.000	0.000	0.000	0.000
115	A	132	ALA	0	0.009	0.013	18.404	0.008	0.008	0.000	0.000	0.000	0.000
116	A	133	SER	0	-0.044	-0.043	20.057	0.002	0.002	0.000	0.000	0.000	0.000
117	A	134	LEU	0	-0.029	-0.008	14.382	0.005	0.005	0.000	0.000	0.000	0.000
118	A	135	ILE	0	0.014	0.007	18.667	0.007	0.007	0.000	0.000	0.000	0.000
119	A	136	LEU	0	-0.022	-0.016	20.876	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	137	GLN	0	0.009	0.002	18.379	0.009	0.009	0.000	0.000	0.000	0.000
121	A	138	TRP	0	-0.001	0.005	18.740	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	139	PHE	0	0.019	-0.010	20.914	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	140	GLU	-1	-0.939	-0.960	24.547	0.008	0.008	0.000	0.000	0.000	0.000
124	A	141	ASP	-1	-0.870	-0.936	20.905	0.028	0.028	0.000	0.000	0.000	0.000
125	A	142	SER	0	-0.043	-0.017	21.829	0.002	0.002	0.000	0.000	0.000	0.000
126	A	143	GLY	0	-0.026	-0.004	23.894	0.000	0.000	0.000	0.000	0.000	0.000
127	A	144	LYS	1	0.872	0.928	24.811	-0.045	-0.045	0.000	0.000	0.000	0.000
128	A	145	LEU	0	-0.018	-0.004	28.259	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	146	ASN	0	-0.043	-0.021	29.588	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	147	GLN	0	-0.016	-0.008	30.526	0.000	0.000	0.000	0.000	0.000	0.000
131	A	148	VAL	0	-0.029	-0.021	31.679	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	149	ILE	0	0.005	0.017	25.029	0.000	0.000	0.000	0.000	0.000	0.000
133	A	150	THR	0	0.026	0.004	28.198	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	151	LEU	0	-0.020	-0.027	25.613	0.003	0.003	0.000	0.000	0.000	0.000
135	A	152	TYR	0	-0.029	-0.012	23.383	0.005	0.005	0.000	0.000	0.000	0.000
136	A	153	GLU	-1	-0.818	-0.913	23.221	0.048	0.048	0.000	0.000	0.000	0.000
137	A	154	LEU	0	-0.052	-0.020	22.511	0.003	0.003	0.000	0.000	0.000	0.000
138	A	155	SER	0	-0.065	-0.059	19.404	0.008	0.008	0.000	0.000	0.000	0.000
139	A	156	GLU	-1	-0.862	-0.931	19.018	0.082	0.082	0.000	0.000	0.000	0.000
140	A	157	GLY	0	0.061	0.018	19.495	0.008	0.008	0.000	0.000	0.000	0.000
141	A	158	ASP	-1	-0.844	-0.892	20.705	0.048	0.048	0.000	0.000	0.000	0.000
142	A	159	GLU	-1	-0.920	-0.949	18.792	0.090	0.090	0.000	0.000	0.000	0.000
143	A	160	THR	0	-0.133	-0.084	18.891	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	161	VAL	0	-0.048	-0.002	18.084	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	162	ASN	0	0.026	-0.004	11.220	0.029	0.029	0.000	0.000	0.000	0.000
146	A	163	TRP	0	0.001	0.004	12.462	0.026	0.026	0.000	0.000	0.000	0.000
147	A	164	GLU	-1	-0.869	-0.940	8.727	0.437	0.437	0.000	0.000	0.000	0.000
148	A	165	PHE	0	0.003	-0.005	12.382	0.019	0.019	0.000	0.000	0.000	0.000
149	A	166	HIS	0	0.076	0.052	13.918	-0.016	-0.016	0.000	0.000	0.000	0.000
150	A	167	ARG	1	0.796	0.880	14.927	-0.093	-0.093	0.000	0.000	0.000	0.000
151	A	168	MET	0	-0.048	0.007	16.665	-0.013	-0.013	0.000	0.000	0.000	0.000
152	A	169	PRO	0	0.021	0.005	17.962	-0.011	-0.011	0.000	0.000	0.000	0.000
153	A	170	GLU	-1	-0.729	-0.860	21.389	0.031	0.031	0.000	0.000	0.000	0.000
154	A	171	SER	0	-0.015	-0.008	24.477	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	172	LEU	0	-0.040	-0.026	19.310	-0.009	-0.009	0.000	0.000	0.000	0.000
156	A	173	LEU	0	0.084	0.032	20.158	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	174	TYR	0	0.017	0.008	22.334	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	175	TYR	0	-0.017	-0.013	23.513	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	176	CYS	0	-0.094	-0.039	20.066	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	177	LEU	0	0.065	0.032	22.441	0.000	0.000	0.000	0.000	0.000	0.000
161	A	178	LYS	1	0.849	0.917	25.617	0.007	0.007	0.000	0.000	0.000	0.000
162	A	179	PRO	0	-0.001	-0.009	24.202	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	180	LEU	0	-0.011	0.005	24.804	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	181	CYS	0	-0.049	0.003	28.128	0.001	0.001	0.000	0.000	0.000	0.000
165	A	182	ASP	-1	-0.780	-0.873	29.976	-0.012	-0.012	0.000	0.000	0.000	0.000
166	A	183	ARG	1	0.867	0.917	26.526	0.010	0.010	0.000	0.000	0.000	0.000
167	A	184	ASN	0	-0.034	-0.018	31.838	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	185	ARG	1	0.832	0.931	29.238	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	186	ALA	0	0.032	0.018	29.632	0.003	0.003	0.000	0.000	0.000	0.000
170	A	187	THR	0	-0.065	-0.042	31.787	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	188	MET	0	0.013	0.010	30.242	0.003	0.003	0.000	0.000	0.000	0.000
172	A	189	LEU	0	-0.023	-0.013	32.891	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	190	LYS	1	0.834	0.907	33.834	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	191	ASP	-1	-0.797	-0.896	35.732	0.016	0.016	0.000	0.000	0.000	0.000
175	A	192	GLU	-1	-0.932	-0.973	38.154	0.012	0.012	0.000	0.000	0.000	0.000
176	A	193	ASN	0	-0.083	-0.036	37.954	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	194	ASP	-1	-0.893	-0.939	38.166	0.005	0.005	0.000	0.000	0.000	0.000
178	A	195	LYS	1	0.818	0.901	29.710	-0.027	-0.027	0.000	0.000	0.000	0.000
179	A	196	VAL	0	-0.006	-0.016	30.335	0.001	0.001	0.000	0.000	0.000	0.000
180	A	197	ILE	0	0.019	0.017	30.989	0.003	0.003	0.000	0.000	0.000	0.000
181	A	198	ALA	0	0.003	0.005	30.293	0.004	0.004	0.000	0.000	0.000	0.000
182	A	199	ILE	0	-0.035	-0.012	27.495	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	200	LYS	1	0.967	1.000	30.931	-0.008	-0.008	0.000	0.000	0.000	0.000
184	A	201	VAL	0	0.028	0.022	27.784	-0.003	-0.003	0.000	0.000	0.000	0.000

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